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 2ftu_1_A DATA FIRST_RESID 1 DATA SEQUENCE RVSHQGYSTE AEFEEPRVID LWDLAQSANL TDKELEAFRE ELKHFEAKIE DATA SEQUENCE KHNHYQKQLE IAHEKLRHAE SVGDGERVSR SREKHALLEG RTKELGYTVK DATA SEQUENCE KHLQDLSGRI SRARHNEL 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 R HA 0.000 4.363 4.340 0.038 0.000 0.208 1 R C 0.000 176.322 176.300 0.037 0.000 0.893 1 R CA 0.000 56.120 56.100 0.034 0.000 0.921 1 R CB 0.000 30.317 30.300 0.028 0.000 0.687 2 V N 1.793 121.733 119.914 0.043 0.000 2.720 2 V HA -0.108 4.045 4.120 0.056 0.000 0.307 2 V C -1.376 174.743 176.094 0.041 0.000 1.071 2 V CA 1.760 64.090 62.300 0.050 0.000 1.199 2 V CB 0.598 32.457 31.823 0.059 0.000 0.900 2 V HN 0.194 8.410 8.190 0.044 0.000 0.494 3 S N 6.202 121.938 115.700 0.060 0.000 2.570 3 S HA 0.166 4.639 4.470 0.006 0.000 0.270 3 S C -1.495 173.201 174.600 0.160 0.000 1.149 3 S CA -1.311 56.933 58.200 0.072 0.000 0.837 3 S CB 3.282 66.537 63.200 0.092 0.000 1.124 3 S HN -0.242 8.112 8.310 0.073 0.000 0.465 4 H N 0.144 119.225 119.070 0.018 0.000 2.871 4 H HA 0.081 4.849 4.556 0.028 -0.195 0.355 4 H C 0.823 176.165 175.328 0.023 0.000 1.092 4 H CA -0.650 55.409 56.048 0.018 0.000 1.420 4 H CB 0.445 30.209 29.762 0.003 0.000 1.400 4 H HN -0.005 8.302 8.280 0.045 0.000 0.604 5 Q N 3.702 123.566 119.800 0.107 0.000 2.008 5 Q HA -0.188 4.182 4.340 0.049 0.000 0.196 5 Q C 1.120 177.040 176.000 -0.134 0.000 0.973 5 Q CA 0.844 56.677 55.803 0.050 0.000 0.826 5 Q CB 1.096 29.923 28.738 0.149 0.000 0.894 5 Q HN 0.502 8.852 8.270 0.134 0.000 0.439 6 G N -2.614 106.110 108.800 -0.126 0.000 2.545 6 G HA2 -0.325 3.548 3.960 -0.146 0.000 0.279 6 G HA3 -0.325 3.378 3.960 -0.428 0.000 0.279 6 G C -1.744 172.980 174.900 -0.293 0.000 1.131 6 G CA 0.016 44.964 45.100 -0.253 0.000 1.100 6 G HN -0.166 8.469 8.290 0.013 -0.337 0.525 7 Y N -0.202 120.072 120.300 -0.042 0.000 3.326 7 Y HA 0.245 4.782 4.550 -0.021 0.000 0.269 7 Y C -1.032 174.857 175.900 -0.018 0.000 2.118 7 Y CA -0.976 57.110 58.100 -0.023 0.000 0.942 7 Y CB 2.438 40.891 38.460 -0.012 0.000 1.585 7 Y HN -0.344 8.395 8.280 0.103 -0.397 0.542 8 S N -0.220 115.599 115.700 0.198 0.000 2.407 8 S HA 0.182 4.692 4.470 0.067 0.000 0.166 8 S C -0.669 173.959 174.600 0.047 0.000 1.445 8 S CA 0.724 58.977 58.200 0.089 0.000 1.260 8 S CB 0.231 63.478 63.200 0.078 0.000 1.401 8 S HN -0.107 8.347 8.310 0.240 0.000 0.379 9 T N 1.000 115.579 114.554 0.041 0.000 3.345 9 T HA -0.030 4.317 4.350 -0.006 0.000 0.273 9 T C -0.343 174.363 174.700 0.009 0.000 0.853 9 T CA 0.800 62.897 62.100 -0.004 0.000 0.812 9 T CB 0.135 68.955 68.868 -0.080 0.000 1.246 9 T HN -0.208 8.074 8.240 0.070 0.000 0.737 10 E N -0.194 120.031 120.200 0.041 0.000 3.136 10 E HA -0.103 4.341 4.350 0.028 -0.077 0.271 10 E C -1.037 175.626 176.600 0.107 0.000 1.454 10 E CA -0.334 56.103 56.400 0.061 0.000 1.194 10 E CB 0.230 29.976 29.700 0.075 0.000 1.175 10 E HN -0.402 7.994 8.360 0.059 0.000 0.726 11 A N -1.390 121.538 122.820 0.180 0.000 2.335 11 A HA 0.256 4.621 4.320 0.075 0.000 0.304 11 A C 0.361 178.003 177.584 0.096 0.000 1.118 11 A CA -0.909 51.222 52.037 0.156 0.000 0.757 11 A CB 1.689 20.851 19.000 0.269 0.000 1.188 11 A HN -0.091 8.339 8.150 0.210 -0.154 0.460 12 E N 5.942 126.091 120.200 -0.086 0.000 2.495 12 E HA -0.157 4.162 4.350 -0.052 0.000 0.204 12 E C -0.846 175.635 176.600 -0.199 0.000 1.163 12 E CA 0.948 57.245 56.400 -0.170 0.000 0.922 12 E CB -0.394 29.129 29.700 -0.296 0.000 0.918 12 E HN 0.740 9.018 8.360 -0.137 0.000 0.537 13 F N -0.277 119.704 119.950 0.052 0.000 2.550 13 F HA 0.269 4.798 4.527 0.004 0.000 0.312 13 F C -0.675 175.148 175.800 0.038 0.000 1.256 13 F CA -1.107 56.911 58.000 0.030 0.000 1.182 13 F CB 0.019 39.043 39.000 0.039 0.000 1.383 13 F HN -0.477 7.726 8.300 0.137 0.179 0.541 14 E N 0.373 120.678 120.200 0.176 0.000 2.101 14 E HA 0.007 4.448 4.350 0.152 0.000 0.194 14 E C -0.089 176.558 176.600 0.078 0.000 0.950 14 E CA 0.861 57.340 56.400 0.130 0.000 0.917 14 E CB 1.086 30.853 29.700 0.111 0.000 0.963 14 E HN -0.189 8.247 8.360 0.126 0.000 0.476 15 E N -1.402 118.820 120.200 0.036 0.000 3.428 15 E HA 0.202 4.538 4.350 -0.022 0.000 0.286 15 E C -2.148 174.436 176.600 -0.027 0.000 1.204 15 E CA -2.033 54.364 56.400 -0.005 0.000 1.015 15 E CB 0.352 30.053 29.700 0.002 0.000 1.370 15 E HN -0.183 8.197 8.360 0.034 0.000 0.391 16 P HA 0.138 4.537 4.420 -0.034 0.000 0.209 16 P C -0.287 176.985 177.300 -0.047 0.000 1.201 16 P CA 0.665 63.747 63.100 -0.030 0.000 0.911 16 P CB 0.715 32.410 31.700 -0.009 0.000 0.758 17 R N -5.201 115.260 120.500 -0.065 0.000 2.538 17 R HA 0.168 4.553 4.340 -0.074 -0.089 0.372 17 R C 0.885 177.083 176.300 -0.170 0.000 0.950 17 R CA -0.282 55.767 56.100 -0.085 0.000 1.168 17 R CB 0.908 31.175 30.300 -0.055 0.000 1.542 17 R HN -0.026 8.205 8.270 -0.064 0.000 0.536 18 V N 1.646 121.409 119.914 -0.252 0.000 2.284 18 V HA -0.467 3.341 4.120 -0.521 0.000 0.236 18 V C 0.646 176.227 176.094 -0.854 0.000 1.044 18 V CA 3.770 65.745 62.300 -0.542 0.000 1.019 18 V CB 0.298 31.846 31.823 -0.458 0.000 0.657 18 V HN -0.445 7.669 8.190 -0.178 -0.031 0.465 19 I N -1.712 118.506 120.570 -0.586 0.000 2.423 19 I HA -0.412 3.584 4.170 -0.291 0.000 0.254 19 I C 1.625 177.694 176.117 -0.078 0.000 1.151 19 I CA 2.598 63.734 61.300 -0.274 0.000 1.421 19 I CB -1.863 36.116 38.000 -0.035 0.000 1.079 19 I HN 0.193 8.156 8.210 -0.412 0.000 0.431 20 D N -0.633 119.699 120.400 -0.113 0.000 2.084 20 D HA -0.274 4.374 4.640 0.014 0.000 0.196 20 D C 2.093 178.388 176.300 -0.008 0.000 0.985 20 D CA 3.833 57.813 54.000 -0.034 0.000 0.826 20 D CB -0.619 40.151 40.800 -0.049 0.000 0.978 20 D HN 0.020 8.328 8.370 -0.169 -0.039 0.456 21 L N -1.019 120.156 121.223 -0.081 0.000 2.079 21 L HA -0.252 4.102 4.340 0.024 0.000 0.210 21 L C 1.700 178.681 176.870 0.185 0.000 1.081 21 L CA 3.249 58.089 54.840 0.001 0.000 0.752 21 L CB -0.471 41.563 42.059 -0.041 0.000 0.896 21 L HN -0.420 7.513 8.230 -0.187 0.186 0.433 22 W N -3.446 117.899 121.300 0.076 0.000 2.595 22 W HA -0.137 4.640 4.660 0.194 0.000 0.257 22 W C 1.567 178.234 176.519 0.246 0.000 1.267 22 W CA 0.334 57.792 57.345 0.189 0.000 1.300 22 W CB -1.444 28.118 29.460 0.170 0.000 1.120 22 W HN -0.031 8.018 8.180 -0.102 0.069 0.618 23 D N -0.607 119.983 120.400 0.316 0.000 2.103 23 D HA -0.121 4.684 4.640 0.275 0.000 0.199 23 D C 2.668 179.067 176.300 0.164 0.000 0.978 23 D CA 3.187 57.322 54.000 0.225 0.000 0.829 23 D CB 0.315 41.192 40.800 0.129 0.000 0.981 23 D HN -0.485 7.775 8.370 0.223 0.244 0.464 24 L N -0.875 120.412 121.223 0.107 0.000 2.217 24 L HA -0.168 4.199 4.340 0.044 0.000 0.211 24 L C 1.640 178.513 176.870 0.004 0.000 1.107 24 L CA 2.546 57.416 54.840 0.050 0.000 0.783 24 L CB -0.613 41.462 42.059 0.028 0.000 0.919 24 L HN -0.201 8.094 8.230 0.107 0.000 0.442 25 A N -2.776 120.049 122.820 0.009 0.000 2.178 25 A HA -0.379 3.818 4.320 -0.205 0.000 0.218 25 A C 0.719 177.975 177.584 -0.546 0.000 1.157 25 A CA 2.113 54.011 52.037 -0.232 0.000 0.689 25 A CB -0.936 17.935 19.000 -0.216 0.000 0.787 25 A HN -0.242 7.889 8.150 0.121 0.092 0.465 26 Q N -4.087 115.614 119.800 -0.164 0.000 2.437 26 Q HA -0.179 4.040 4.340 -0.202 0.000 0.210 26 Q C 0.870 176.819 176.000 -0.085 0.000 0.972 26 Q CA 2.033 57.810 55.803 -0.044 0.000 0.903 26 Q CB 0.534 29.424 28.738 0.253 0.000 0.967 26 Q HN -0.652 7.491 8.270 0.070 0.169 0.486 27 S N -3.071 112.571 115.700 -0.098 0.000 2.702 27 S HA 0.017 4.443 4.470 -0.072 0.000 0.257 27 S C 0.211 174.770 174.600 -0.067 0.000 0.981 27 S CA 0.367 58.528 58.200 -0.064 0.000 1.414 27 S CB 0.906 64.096 63.200 -0.017 0.000 1.239 27 S HN -0.252 7.854 8.310 -0.090 0.150 0.676 28 A N 3.376 126.146 122.820 -0.082 0.000 1.844 28 A HA -0.168 4.131 4.320 -0.035 0.000 0.214 28 A C 0.428 177.981 177.584 -0.052 0.000 1.217 28 A CA 2.182 54.185 52.037 -0.056 0.000 0.644 28 A CB 0.296 19.263 19.000 -0.055 0.000 0.850 28 A HN 0.200 8.288 8.150 -0.103 0.000 0.456 29 N N -3.525 115.136 118.700 -0.065 0.000 2.570 29 N HA 0.030 4.744 4.740 -0.044 0.000 0.261 29 N C -1.142 174.334 175.510 -0.057 0.000 1.540 29 N CA 0.187 53.208 53.050 -0.049 0.000 0.959 29 N CB -0.061 38.408 38.487 -0.030 0.000 1.449 29 N HN 0.007 8.335 8.380 -0.087 0.000 0.519 30 L N -1.881 119.289 121.223 -0.088 0.000 2.657 30 L HA 0.242 4.539 4.340 -0.072 0.000 0.152 30 L C -0.080 176.756 176.870 -0.056 0.000 1.773 30 L CA -0.092 54.692 54.840 -0.094 0.000 3.024 30 L CB 0.846 42.801 42.059 -0.174 0.000 3.023 30 L HN -0.277 7.889 8.230 -0.106 0.000 0.780 31 T N -6.948 107.572 114.554 -0.057 0.000 2.816 31 T HA 0.201 4.536 4.350 -0.024 0.000 0.299 31 T C -0.624 174.057 174.700 -0.030 0.000 1.230 31 T CA -1.748 60.336 62.100 -0.027 0.000 1.007 31 T CB 3.134 72.004 68.868 0.003 0.000 1.289 31 T HN -0.395 7.793 8.240 -0.086 0.000 0.508 32 D N 1.425 121.816 120.400 -0.015 0.000 2.149 32 D HA -0.239 4.396 4.640 -0.008 0.000 0.198 32 D C 1.643 177.944 176.300 0.001 0.000 0.990 32 D CA 3.389 57.385 54.000 -0.006 0.000 0.839 32 D CB -0.275 40.525 40.800 -0.000 0.000 0.948 32 D HN 0.467 8.831 8.370 -0.010 0.000 0.460 33 K N -1.332 119.068 120.400 -0.000 0.000 2.007 33 K HA -0.200 4.123 4.320 0.006 0.000 0.206 33 K C 2.093 178.694 176.600 0.001 0.000 1.047 33 K CA 2.590 58.878 56.287 0.002 0.000 0.937 33 K CB -0.395 32.106 32.500 0.002 0.000 0.718 33 K HN -0.188 8.035 8.250 -0.001 0.026 0.438 34 E N 0.484 120.676 120.200 -0.013 0.000 2.049 34 E HA -0.334 4.004 4.350 -0.021 0.000 0.198 34 E C 2.160 178.764 176.600 0.007 0.000 1.007 34 E CA 2.700 59.086 56.400 -0.024 0.000 0.809 34 E CB -0.369 29.297 29.700 -0.058 0.000 0.749 34 E HN -0.715 7.636 8.360 -0.015 0.000 0.450 35 L N -0.647 120.566 121.223 -0.017 0.000 1.956 35 L HA -0.374 3.907 4.340 -0.099 0.000 0.216 35 L C 2.097 179.074 176.870 0.180 0.000 1.073 35 L CA 3.867 58.717 54.840 0.017 0.000 0.762 35 L CB -0.804 41.237 42.059 -0.030 0.000 0.889 35 L HN 0.550 8.646 8.230 -0.042 0.109 0.433 36 E N -1.447 118.811 120.200 0.098 0.000 2.153 36 E HA -0.380 4.036 4.350 0.109 0.000 0.194 36 E C 2.167 178.806 176.600 0.065 0.000 0.988 36 E CA 2.983 59.435 56.400 0.086 0.000 0.811 36 E CB -0.390 29.336 29.700 0.044 0.000 0.746 36 E HN -0.354 8.038 8.360 0.053 0.000 0.466 37 A N -0.365 122.485 122.820 0.051 0.000 1.858 37 A HA -0.268 4.042 4.320 -0.017 0.000 0.216 37 A C 1.873 179.462 177.584 0.010 0.000 1.190 37 A CA 3.082 55.126 52.037 0.011 0.000 0.617 37 A CB -1.003 17.994 19.000 -0.006 0.000 0.827 37 A HN -0.264 7.819 8.150 0.051 0.097 0.443 38 F N 0.331 120.205 119.950 -0.127 0.000 2.154 38 F HA -0.291 4.300 4.527 -0.238 -0.206 0.301 38 F C 1.465 177.187 175.800 -0.130 0.000 1.087 38 F CA 1.921 59.818 58.000 -0.173 0.000 1.274 38 F CB 0.041 38.939 39.000 -0.170 0.000 1.009 38 F HN 0.433 8.752 8.300 0.216 0.110 0.485 39 R N -0.051 120.407 120.500 -0.070 0.000 2.070 39 R HA -0.479 3.541 4.340 -0.533 0.000 0.233 39 R C 2.330 178.504 176.300 -0.211 0.000 1.137 39 R CA 3.315 59.300 56.100 -0.192 0.000 0.945 39 R CB -0.220 30.130 30.300 0.083 0.000 0.845 39 R HN 0.414 8.629 8.270 0.256 0.209 0.430 40 E N -1.764 118.372 120.200 -0.107 0.000 2.106 40 E HA -0.322 4.019 4.350 -0.014 0.000 0.192 40 E C 1.994 178.531 176.600 -0.105 0.000 0.984 40 E CA 3.066 59.426 56.400 -0.065 0.000 0.806 40 E CB -0.609 29.065 29.700 -0.043 0.000 0.750 40 E HN -0.203 8.121 8.360 -0.059 0.000 0.458 41 E N 0.642 120.715 120.200 -0.212 0.000 2.077 41 E HA -0.306 3.898 4.350 -0.244 0.000 0.193 41 E C 2.514 178.969 176.600 -0.242 0.000 0.989 41 E CA 2.545 58.790 56.400 -0.258 0.000 0.800 41 E CB -0.156 29.360 29.700 -0.307 0.000 0.746 41 E HN -0.243 7.991 8.360 -0.209 0.000 0.452 42 L N 0.227 121.220 121.223 -0.383 0.000 2.156 42 L HA -0.287 3.949 4.340 -0.173 0.000 0.208 42 L C 1.988 178.812 176.870 -0.077 0.000 1.095 42 L CA 3.121 57.782 54.840 -0.298 0.000 0.770 42 L CB -0.107 41.583 42.059 -0.616 0.000 0.914 42 L HN 0.446 8.246 8.230 -0.536 0.108 0.439 43 K N -0.072 120.280 120.400 -0.079 0.000 2.057 43 K HA -0.363 3.945 4.320 -0.020 0.000 0.207 43 K C 2.503 179.137 176.600 0.056 0.000 1.049 43 K CA 2.921 59.209 56.287 0.001 0.000 0.931 43 K CB -0.590 31.915 32.500 0.009 0.000 0.714 43 K HN -0.128 7.940 8.250 -0.158 0.087 0.440 44 H N -0.363 118.680 119.070 -0.045 0.000 2.387 44 H HA -0.266 4.269 4.556 -0.034 0.000 0.299 44 H C 2.355 177.684 175.328 0.000 0.000 1.090 44 H CA 3.359 59.394 56.048 -0.022 0.000 1.332 44 H CB 0.357 30.111 29.762 -0.012 0.000 1.386 44 H HN -0.362 8.092 8.280 0.290 0.000 0.516 45 F N 0.813 120.760 119.950 -0.005 0.000 2.051 45 F HA -0.385 4.139 4.527 -0.005 0.000 0.296 45 F C 0.946 176.748 175.800 0.005 0.000 1.122 45 F CA 3.825 61.808 58.000 -0.028 0.000 1.201 45 F CB 0.028 38.967 39.000 -0.101 0.000 0.978 45 F HN -0.120 8.224 8.300 0.230 0.093 0.472 46 E N -0.615 119.661 120.200 0.127 0.000 2.070 46 E HA -0.555 3.836 4.350 0.068 0.000 0.197 46 E C 2.033 178.606 176.600 -0.044 0.000 1.004 46 E CA 3.276 59.707 56.400 0.051 0.000 0.805 46 E CB -1.445 28.300 29.700 0.074 0.000 0.744 46 E HN 0.708 9.090 8.360 0.217 0.109 0.451 47 A N 0.179 122.963 122.820 -0.060 0.000 1.883 47 A HA -0.322 3.954 4.320 -0.074 0.000 0.217 47 A C 2.326 179.832 177.584 -0.130 0.000 1.186 47 A CA 2.902 54.882 52.037 -0.096 0.000 0.624 47 A CB -0.712 18.209 19.000 -0.133 0.000 0.822 47 A HN -0.167 7.963 8.150 -0.034 0.000 0.444 48 K N -1.381 118.916 120.400 -0.171 0.000 2.057 48 K HA -0.237 3.974 4.320 -0.180 0.000 0.206 48 K C 2.310 178.782 176.600 -0.215 0.000 1.050 48 K CA 2.443 58.606 56.287 -0.207 0.000 0.935 48 K CB -0.082 32.281 32.500 -0.228 0.000 0.715 48 K HN -0.504 7.650 8.250 -0.158 0.000 0.439 49 I N 1.314 121.716 120.570 -0.281 0.000 2.394 49 I HA -0.402 3.683 4.170 -0.142 0.000 0.251 49 I C 1.147 177.257 176.117 -0.012 0.000 1.136 49 I CA 2.054 63.254 61.300 -0.166 0.000 1.425 49 I CB 0.141 38.008 38.000 -0.221 0.000 1.079 49 I HN 0.269 8.256 8.210 -0.373 0.000 0.425 50 E N 0.183 120.364 120.200 -0.032 0.000 2.077 50 E HA -0.453 3.923 4.350 0.043 0.000 0.193 50 E C 2.457 179.071 176.600 0.023 0.000 0.989 50 E CA 3.988 60.396 56.400 0.012 0.000 0.800 50 E CB -0.232 29.467 29.700 -0.001 0.000 0.746 50 E HN 0.244 8.561 8.360 -0.071 0.000 0.452 51 K N -1.358 119.004 120.400 -0.063 0.000 2.062 51 K HA -0.273 3.974 4.320 -0.120 0.000 0.205 51 K C 1.914 178.427 176.600 -0.145 0.000 1.051 51 K CA 3.170 59.359 56.287 -0.164 0.000 0.941 51 K CB -0.015 32.296 32.500 -0.315 0.000 0.719 51 K HN -0.297 7.818 8.250 -0.096 0.077 0.440 52 H N 1.039 120.000 119.070 -0.182 0.000 2.265 52 H HA -0.509 3.991 4.556 -0.094 0.000 0.293 52 H C 1.591 176.948 175.328 0.049 0.000 1.089 52 H CA 4.134 60.136 56.048 -0.075 0.000 1.244 52 H CB 0.345 30.068 29.762 -0.066 0.000 1.355 52 H HN 0.157 8.444 8.280 0.010 0.000 0.485 53 N N -0.552 118.182 118.700 0.056 0.000 2.060 53 N HA -0.465 4.252 4.740 -0.039 0.000 0.195 53 N C 1.887 177.448 175.510 0.085 0.000 1.028 53 N CA 3.552 56.621 53.050 0.032 0.000 0.861 53 N CB -0.519 38.016 38.487 0.079 0.000 1.029 53 N HN 0.139 8.619 8.380 0.166 0.000 0.428 54 H N 1.170 120.266 119.070 0.044 0.000 2.352 54 H HA -0.344 4.258 4.556 0.077 0.000 0.299 54 H C 2.779 178.231 175.328 0.207 0.000 1.097 54 H CA 4.167 60.283 56.048 0.114 0.000 1.311 54 H CB 0.338 30.178 29.762 0.130 0.000 1.377 54 H HN -0.296 8.029 8.280 0.218 0.086 0.504 55 Y N -1.984 118.374 120.300 0.097 0.000 2.286 55 Y HA -0.166 4.418 4.550 0.057 0.000 0.293 55 Y C 2.644 178.486 175.900 -0.096 0.000 1.124 55 Y CA 0.925 59.030 58.100 0.009 0.000 1.178 55 Y CB -0.772 37.682 38.460 -0.009 0.000 1.010 55 Y HN -0.036 8.377 8.280 0.399 0.106 0.536 56 Q N -0.765 119.019 119.800 -0.026 0.000 2.135 56 Q HA -0.494 3.762 4.340 -0.139 0.000 0.204 56 Q C 2.363 178.329 176.000 -0.057 0.000 0.981 56 Q CA 3.845 59.579 55.803 -0.114 0.000 0.856 56 Q CB -0.437 28.196 28.738 -0.176 0.000 0.902 56 Q HN 0.540 8.669 8.270 -0.059 0.106 0.425 57 K N -0.750 119.634 120.400 -0.027 0.000 2.025 57 K HA -0.251 4.057 4.320 -0.018 0.000 0.207 57 K C 2.622 179.196 176.600 -0.044 0.000 1.049 57 K CA 2.869 59.136 56.287 -0.034 0.000 0.933 57 K CB -0.444 32.019 32.500 -0.062 0.000 0.714 57 K HN 0.003 8.235 8.250 -0.002 0.017 0.438 58 Q N -0.984 118.787 119.800 -0.047 0.000 2.226 58 Q HA -0.253 4.052 4.340 -0.058 0.000 0.204 58 Q C 2.868 178.820 176.000 -0.080 0.000 0.975 58 Q CA 2.278 58.041 55.803 -0.066 0.000 0.866 58 Q CB -0.508 28.179 28.738 -0.085 0.000 0.915 58 Q HN -0.368 7.894 8.270 -0.014 0.000 0.440 59 L N 0.756 121.917 121.223 -0.103 0.000 2.005 59 L HA -0.418 3.806 4.340 -0.194 0.000 0.207 59 L C 1.934 178.770 176.870 -0.057 0.000 1.072 59 L CA 3.897 58.645 54.840 -0.152 0.000 0.744 59 L CB -0.134 41.792 42.059 -0.222 0.000 0.895 59 L HN 0.458 8.414 8.230 -0.089 0.221 0.433 60 E N -0.698 119.483 120.200 -0.031 0.000 2.110 60 E HA -0.322 4.073 4.350 0.074 0.000 0.193 60 E C 2.729 179.369 176.600 0.066 0.000 0.988 60 E CA 3.331 59.753 56.400 0.037 0.000 0.804 60 E CB -0.375 29.342 29.700 0.029 0.000 0.745 60 E HN -0.222 8.107 8.360 -0.052 0.000 0.458 61 I N -1.131 119.453 120.570 0.024 0.000 2.315 61 I HA -0.449 3.731 4.170 0.016 0.000 0.248 61 I C 1.639 177.773 176.117 0.028 0.000 1.117 61 I CA 4.148 65.457 61.300 0.014 0.000 1.404 61 I CB -0.194 37.799 38.000 -0.012 0.000 1.071 61 I HN -0.064 8.146 8.210 -0.001 0.000 0.419 62 A N 0.426 123.269 122.820 0.039 0.000 1.877 62 A HA -0.386 3.962 4.320 0.047 0.000 0.216 62 A C 1.562 179.238 177.584 0.154 0.000 1.186 62 A CA 3.200 55.283 52.037 0.077 0.000 0.620 62 A CB -0.941 18.101 19.000 0.070 0.000 0.822 62 A HN 0.090 8.057 8.150 0.014 0.191 0.443 63 H N 0.698 119.808 119.070 0.065 0.000 2.321 63 H HA -0.361 4.257 4.556 0.104 0.000 0.300 63 H C 2.084 177.421 175.328 0.015 0.000 1.087 63 H CA 3.606 59.691 56.048 0.062 0.000 1.319 63 H CB -0.107 29.673 29.762 0.030 0.000 1.379 63 H HN 0.480 8.787 8.280 0.236 0.114 0.501 64 E N -1.129 119.032 120.200 -0.065 0.000 2.023 64 E HA -0.397 3.811 4.350 -0.236 0.000 0.196 64 E C 2.555 179.146 176.600 -0.015 0.000 1.003 64 E CA 3.444 59.779 56.400 -0.109 0.000 0.809 64 E CB -0.059 29.620 29.700 -0.035 0.000 0.755 64 E HN -0.034 8.359 8.360 0.056 0.000 0.449 65 K N -2.209 118.200 120.400 0.015 0.000 2.280 65 K HA -0.240 4.106 4.320 0.042 0.000 0.202 65 K C 2.602 179.231 176.600 0.047 0.000 1.047 65 K CA 2.161 58.464 56.287 0.028 0.000 0.942 65 K CB -0.370 32.127 32.500 -0.004 0.000 0.739 65 K HN -0.321 7.938 8.250 0.016 0.000 0.457 66 L N 0.707 121.952 121.223 0.036 0.000 1.988 66 L HA -0.223 4.132 4.340 0.025 0.000 0.207 66 L C 1.027 177.898 176.870 0.002 0.000 1.071 66 L CA 2.799 57.654 54.840 0.025 0.000 0.744 66 L CB -0.437 41.647 42.059 0.041 0.000 0.893 66 L HN 0.230 8.261 8.230 0.041 0.224 0.433 67 R N -2.571 117.902 120.500 -0.045 0.000 2.127 67 R HA -0.411 3.893 4.340 -0.060 0.000 0.238 67 R C 2.318 178.594 176.300 -0.041 0.000 1.134 67 R CA 3.194 59.251 56.100 -0.072 0.000 0.975 67 R CB -1.040 29.171 30.300 -0.149 0.000 0.865 67 R HN 0.060 8.278 8.270 -0.086 0.000 0.447 68 H N 0.347 119.376 119.070 -0.069 0.000 2.462 68 H HA -0.107 4.420 4.556 -0.048 0.000 0.292 68 H C 0.182 175.489 175.328 -0.036 0.000 1.049 68 H CA 2.622 58.641 56.048 -0.049 0.000 1.334 68 H CB 0.054 29.789 29.762 -0.046 0.000 1.404 68 H HN -0.120 8.117 8.280 0.086 0.094 0.544 69 A N -1.553 121.339 122.820 0.119 0.000 1.903 69 A HA -0.064 4.306 4.320 0.083 0.000 0.213 69 A C 1.689 179.291 177.584 0.030 0.000 1.185 69 A CA 1.855 53.931 52.037 0.066 0.000 0.628 69 A CB 0.367 19.388 19.000 0.035 0.000 0.830 69 A HN -0.216 7.757 8.150 0.091 0.231 0.446 70 E N -1.354 118.851 120.200 0.008 0.000 2.110 70 E HA -0.331 4.015 4.350 -0.008 0.000 0.193 70 E C 2.084 178.674 176.600 -0.018 0.000 0.988 70 E CA 2.674 59.068 56.400 -0.011 0.000 0.804 70 E CB -0.026 29.660 29.700 -0.023 0.000 0.745 70 E HN 0.310 8.675 8.360 0.008 0.000 0.458 71 S N -3.005 112.676 115.700 -0.032 0.000 2.727 71 S HA -0.138 4.300 4.470 -0.053 0.000 0.226 71 S C 0.277 174.864 174.600 -0.022 0.000 0.963 71 S CA 1.790 59.956 58.200 -0.056 0.000 0.950 71 S CB -0.173 62.942 63.200 -0.141 0.000 0.779 71 S HN -0.477 7.813 8.310 -0.034 0.000 0.532 72 V N -0.928 118.995 119.914 0.015 0.000 3.371 72 V HA 0.179 4.308 4.120 0.015 0.000 0.246 72 V C -0.115 175.984 176.094 0.010 0.000 1.303 72 V CA -0.045 62.269 62.300 0.024 0.000 1.156 72 V CB 1.657 33.512 31.823 0.053 0.000 0.929 72 V HN -0.528 7.465 8.190 0.015 0.206 0.459 73 G N 0.071 108.874 108.800 0.006 0.000 2.179 73 G HA2 -0.422 3.536 3.960 -0.004 0.000 0.220 73 G HA3 -0.422 3.538 3.960 -0.001 0.000 0.220 73 G C -0.281 174.620 174.900 0.002 0.000 0.990 73 G CA 0.240 45.340 45.100 0.000 0.000 0.646 73 G HN -0.235 8.060 8.290 0.008 0.000 0.517 74 D N 0.949 121.352 120.400 0.006 0.000 2.265 74 D HA -0.259 4.383 4.640 0.003 0.000 0.208 74 D C 1.582 177.882 176.300 0.001 0.000 0.977 74 D CA 1.598 55.600 54.000 0.004 0.000 0.871 74 D CB 0.261 41.065 40.800 0.007 0.000 0.925 74 D HN -0.452 7.871 8.370 0.011 0.053 0.485 75 G N -1.153 107.647 108.800 -0.000 0.000 5.229 75 G HA2 -0.651 3.306 3.960 -0.004 0.000 0.250 75 G HA3 -0.651 3.307 3.960 -0.003 0.000 0.250 75 G C 0.723 175.622 174.900 -0.002 0.000 1.380 75 G CA 1.301 46.400 45.100 -0.003 0.000 0.933 75 G HN 0.010 8.231 8.290 -0.000 0.068 0.731 76 E N 4.169 124.368 120.200 -0.002 0.000 2.048 76 E HA -0.339 4.010 4.350 -0.002 0.000 0.202 76 E C 1.749 178.349 176.600 -0.001 0.000 1.021 76 E CA 2.730 59.129 56.400 -0.001 0.000 0.825 76 E CB -0.199 29.500 29.700 -0.001 0.000 0.756 76 E HN -0.150 8.148 8.360 -0.001 0.061 0.454 77 R N -2.552 117.948 120.500 -0.000 0.000 2.189 77 R HA -0.179 4.161 4.340 -0.000 0.000 0.218 77 R C 2.188 178.489 176.300 0.002 0.000 1.074 77 R CA 3.179 59.279 56.100 0.001 0.000 0.991 77 R CB -0.450 29.849 30.300 -0.000 0.000 0.883 77 R HN 0.249 8.907 8.270 -0.000 -0.387 0.457 78 V N 1.325 121.239 119.914 0.000 0.000 2.295 78 V HA -0.470 3.648 4.120 -0.002 0.000 0.246 78 V C 1.737 177.827 176.094 -0.007 0.000 1.049 78 V CA 4.256 66.554 62.300 -0.004 0.000 1.024 78 V CB -0.252 31.566 31.823 -0.007 0.000 0.648 78 V HN -0.750 7.288 8.190 -0.000 0.153 0.447 79 S N 0.504 116.201 115.700 -0.005 0.000 2.356 79 S HA -0.374 4.091 4.470 -0.007 0.000 0.223 79 S C 2.179 176.780 174.600 0.002 0.000 1.032 79 S CA 3.830 62.028 58.200 -0.004 0.000 1.005 79 S CB -0.308 62.891 63.200 -0.003 0.000 0.867 79 S HN 0.110 8.417 8.310 -0.004 0.000 0.449 80 R N 1.580 122.082 120.500 0.003 0.000 2.092 80 R HA -0.305 4.038 4.340 0.006 0.000 0.231 80 R C 2.257 178.565 176.300 0.014 0.000 1.119 80 R CA 3.493 59.596 56.100 0.006 0.000 0.970 80 R CB -0.037 30.264 30.300 0.001 0.000 0.864 80 R HN -0.043 8.228 8.270 0.001 0.000 0.440 81 S N 0.614 116.324 115.700 0.016 0.000 2.369 81 S HA -0.379 4.118 4.470 0.044 0.000 0.225 81 S C 2.171 176.804 174.600 0.055 0.000 1.043 81 S CA 4.070 62.291 58.200 0.035 0.000 1.074 81 S CB -0.442 62.773 63.200 0.025 0.000 0.962 81 S HN 0.278 8.481 8.310 0.010 0.112 0.433 82 R N 0.330 120.839 120.500 0.016 0.000 2.105 82 R HA -0.393 3.930 4.340 -0.027 0.000 0.239 82 R C 2.304 178.636 176.300 0.053 0.000 1.135 82 R CA 3.742 59.846 56.100 0.006 0.000 0.967 82 R CB -0.178 30.107 30.300 -0.026 0.000 0.861 82 R HN -0.175 8.095 8.270 -0.001 0.000 0.442 83 E N -0.304 119.918 120.200 0.037 0.000 2.028 83 E HA -0.267 4.102 4.350 0.031 0.000 0.191 83 E C 2.303 178.925 176.600 0.036 0.000 0.988 83 E CA 3.212 59.631 56.400 0.031 0.000 0.799 83 E CB -0.252 29.457 29.700 0.015 0.000 0.755 83 E HN 0.038 8.397 8.360 0.024 0.015 0.447 84 K N -1.402 119.015 120.400 0.027 0.000 2.217 84 K HA -0.229 4.076 4.320 -0.025 0.000 0.202 84 K C 2.416 179.019 176.600 0.005 0.000 1.051 84 K CA 1.825 58.108 56.287 -0.007 0.000 0.952 84 K CB -0.392 32.087 32.500 -0.035 0.000 0.736 84 K HN -0.330 7.937 8.250 0.029 0.000 0.453 85 H N 1.109 120.157 119.070 -0.037 0.000 2.293 85 H HA -0.380 4.151 4.556 -0.043 0.000 0.300 85 H C 1.653 176.969 175.328 -0.020 0.000 1.082 85 H CA 4.303 60.333 56.048 -0.031 0.000 1.308 85 H CB 0.360 30.112 29.762 -0.017 0.000 1.375 85 H HN 0.148 8.418 8.280 0.159 0.105 0.495 86 A N -1.235 121.703 122.820 0.197 0.000 1.908 86 A HA -0.358 4.062 4.320 0.167 0.000 0.218 86 A C 2.214 179.835 177.584 0.061 0.000 1.181 86 A CA 3.092 55.205 52.037 0.126 0.000 0.627 86 A CB -0.845 18.206 19.000 0.086 0.000 0.818 86 A HN 0.371 8.528 8.150 0.193 0.109 0.445 87 L N -1.415 119.830 121.223 0.037 0.000 1.989 87 L HA -0.315 4.053 4.340 0.047 0.000 0.211 87 L C 1.828 178.715 176.870 0.028 0.000 1.071 87 L CA 3.043 57.900 54.840 0.028 0.000 0.749 87 L CB -0.447 41.617 42.059 0.008 0.000 0.890 87 L HN -0.361 7.893 8.230 0.039 0.000 0.431 88 L N -1.587 119.608 121.223 -0.047 0.000 2.046 88 L HA -0.416 3.953 4.340 0.048 0.000 0.208 88 L C 2.676 179.548 176.870 0.004 0.000 1.077 88 L CA 3.088 57.898 54.840 -0.050 0.000 0.747 88 L CB -1.267 40.671 42.059 -0.201 0.000 0.896 88 L HN 0.140 8.213 8.230 -0.081 0.109 0.432 89 E N -0.872 119.293 120.200 -0.058 0.000 2.110 89 E HA -0.272 4.064 4.350 -0.023 0.000 0.193 89 E C 2.853 179.490 176.600 0.061 0.000 0.988 89 E CA 3.378 59.772 56.400 -0.010 0.000 0.804 89 E CB -0.270 29.437 29.700 0.011 0.000 0.745 89 E HN 0.472 8.660 8.360 -0.108 0.108 0.458 90 G N -0.560 108.281 108.800 0.068 0.000 2.421 90 G HA2 -0.336 3.665 3.960 0.067 0.000 0.216 90 G HA3 -0.336 3.668 3.960 0.072 0.000 0.216 90 G C 1.240 176.204 174.900 0.107 0.000 1.171 90 G CA 1.980 47.126 45.100 0.078 0.000 0.775 90 G HN 0.415 8.533 8.290 0.055 0.205 0.543 91 R N 1.378 121.965 120.500 0.146 0.000 2.115 91 R HA -0.174 4.250 4.340 0.140 0.000 0.230 91 R C 2.159 178.598 176.300 0.232 0.000 1.111 91 R CA 2.161 58.372 56.100 0.185 0.000 0.976 91 R CB -0.666 29.796 30.300 0.270 0.000 0.870 91 R HN -0.086 8.199 8.270 0.145 0.072 0.445 92 T N -0.400 114.297 114.554 0.238 0.000 2.737 92 T HA -0.126 4.621 4.350 0.660 0.000 0.265 92 T C 2.012 176.871 174.700 0.265 0.000 1.038 92 T CA 3.365 65.683 62.100 0.363 0.000 1.144 92 T CB -0.259 68.744 68.868 0.225 0.000 0.866 92 T HN 0.107 8.350 8.240 0.168 0.098 0.434 93 K N 1.679 122.180 120.400 0.168 0.000 2.032 93 K HA -0.324 4.089 4.320 0.154 0.000 0.209 93 K C 2.083 178.774 176.600 0.152 0.000 1.048 93 K CA 3.080 59.451 56.287 0.140 0.000 0.927 93 K CB -0.324 32.231 32.500 0.091 0.000 0.712 93 K HN -0.012 8.322 8.250 0.140 0.000 0.441 94 E N -0.467 119.813 120.200 0.133 0.000 2.047 94 E HA -0.285 4.177 4.350 0.187 0.000 0.191 94 E C 2.310 179.004 176.600 0.156 0.000 0.987 94 E CA 3.165 59.658 56.400 0.155 0.000 0.799 94 E CB 0.079 29.843 29.700 0.107 0.000 0.752 94 E HN -0.289 8.142 8.360 0.118 0.000 0.449 95 L N -0.081 121.178 121.223 0.061 0.000 2.017 95 L HA -0.235 4.077 4.340 -0.047 0.000 0.208 95 L C 1.963 178.740 176.870 -0.156 0.000 1.073 95 L CA 3.142 57.932 54.840 -0.083 0.000 0.745 95 L CB -0.649 41.302 42.059 -0.180 0.000 0.894 95 L HN 0.383 8.556 8.230 0.094 0.114 0.432 96 G N -1.914 106.806 108.800 -0.134 0.000 2.469 96 G HA2 -0.435 3.435 3.960 -0.151 0.000 0.219 96 G HA3 -0.435 3.618 3.960 0.082 -0.044 0.219 96 G C 0.692 175.637 174.900 0.076 0.000 1.150 96 G CA 2.393 47.473 45.100 -0.034 0.000 0.763 96 G HN 0.478 8.621 8.290 -0.061 0.110 0.561 97 Y N 2.348 122.662 120.300 0.023 0.000 2.145 97 Y HA -0.358 4.221 4.550 0.047 0.000 0.286 97 Y C 1.706 177.609 175.900 0.005 0.000 1.145 97 Y CA 3.238 61.354 58.100 0.027 0.000 1.148 97 Y CB 0.051 38.527 38.460 0.027 0.000 0.981 97 Y HN -0.027 8.410 8.280 0.261 0.000 0.507 98 T N 2.274 116.658 114.554 -0.283 0.000 2.777 98 T HA -0.428 3.532 4.350 -0.650 0.000 0.266 98 T C 2.131 176.761 174.700 -0.117 0.000 1.040 98 T CA 4.689 66.596 62.100 -0.321 0.000 1.141 98 T CB -0.528 68.297 68.868 -0.071 0.000 0.868 98 T HN -0.207 7.956 8.240 0.024 0.091 0.444 99 V N 2.984 122.874 119.914 -0.039 0.000 2.233 99 V HA -0.557 3.884 4.120 0.535 0.000 0.247 99 V C 1.585 177.692 176.094 0.021 0.000 1.050 99 V CA 4.709 67.095 62.300 0.144 0.000 1.010 99 V CB -0.873 30.930 31.823 -0.033 0.000 0.637 99 V HN 0.684 8.699 8.190 -0.106 0.111 0.444 100 K N -0.843 119.416 120.400 -0.236 0.000 2.074 100 K HA -0.423 3.415 4.320 -0.804 0.000 0.209 100 K C 2.502 178.940 176.600 -0.271 0.000 1.048 100 K CA 3.354 59.371 56.287 -0.449 0.000 0.926 100 K CB -0.398 31.907 32.500 -0.325 0.000 0.713 100 K HN 0.268 8.305 8.250 -0.174 0.108 0.444 101 K N -1.211 119.015 120.400 -0.290 0.000 1.978 101 K HA -0.312 3.880 4.320 -0.214 0.000 0.214 101 K C 2.719 179.255 176.600 -0.106 0.000 1.049 101 K CA 2.826 58.952 56.287 -0.267 0.000 0.939 101 K CB -0.432 31.774 32.500 -0.490 0.000 0.721 101 K HN -0.054 7.950 8.250 -0.393 0.010 0.441 102 H N 0.605 119.612 119.070 -0.105 0.000 2.421 102 H HA -0.292 4.175 4.556 -0.147 0.000 0.298 102 H C 2.552 177.818 175.328 -0.104 0.000 1.087 102 H CA 2.669 58.649 56.048 -0.112 0.000 1.330 102 H CB 0.322 30.064 29.762 -0.034 0.000 1.388 102 H HN -0.258 8.050 8.280 0.046 0.000 0.526 103 L N -0.201 121.100 121.223 0.129 0.000 1.956 103 L HA -0.496 4.119 4.340 0.458 0.000 0.216 103 L C 1.675 178.618 176.870 0.122 0.000 1.073 103 L CA 4.158 59.088 54.840 0.149 0.000 0.762 103 L CB -0.283 41.672 42.059 -0.172 0.000 0.889 103 L HN 0.818 8.994 8.230 0.113 0.121 0.433 104 Q N -2.457 117.343 119.800 -0.000 0.000 2.226 104 Q HA -0.403 3.956 4.340 0.033 0.000 0.204 104 Q C 2.823 178.836 176.000 0.022 0.000 0.975 104 Q CA 3.186 58.995 55.803 0.011 0.000 0.866 104 Q CB -0.272 28.454 28.738 -0.020 0.000 0.915 104 Q HN -0.255 7.973 8.270 -0.070 0.000 0.440 105 D N 1.189 121.594 120.400 0.009 0.000 2.075 105 D HA -0.193 4.436 4.640 -0.017 0.000 0.196 105 D C 2.275 178.548 176.300 -0.045 0.000 0.985 105 D CA 3.065 57.059 54.000 -0.011 0.000 0.834 105 D CB 0.020 40.827 40.800 0.012 0.000 0.987 105 D HN -0.367 7.882 8.370 0.013 0.129 0.452 106 L N -1.235 119.908 121.223 -0.134 0.000 2.046 106 L HA -0.339 3.805 4.340 -0.327 0.000 0.208 106 L C 2.225 179.078 176.870 -0.029 0.000 1.077 106 L CA 3.271 57.909 54.840 -0.336 0.000 0.747 106 L CB -0.447 40.945 42.059 -1.111 0.000 0.896 106 L HN 0.346 8.392 8.230 -0.127 0.107 0.432 107 S N -0.984 114.872 115.700 0.260 0.000 2.365 107 S HA -0.370 4.351 4.470 0.419 0.000 0.225 107 S C 2.436 177.105 174.600 0.115 0.000 1.039 107 S CA 3.789 62.155 58.200 0.277 0.000 1.033 107 S CB -0.490 62.831 63.200 0.201 0.000 0.887 107 S HN 0.452 8.934 8.310 0.287 0.000 0.447 108 G N 1.320 110.154 108.800 0.056 0.000 2.586 108 G HA2 -0.381 3.593 3.960 0.022 0.000 0.218 108 G HA3 -0.381 3.625 3.960 0.003 -0.044 0.218 108 G C 1.389 176.288 174.900 -0.002 0.000 1.216 108 G CA 1.988 47.099 45.100 0.018 0.000 0.786 108 G HN -0.201 7.940 8.290 0.054 0.181 0.583 109 R N 1.010 121.491 120.500 -0.031 0.000 2.061 109 R HA -0.274 4.035 4.340 -0.052 0.000 0.230 109 R C 2.596 178.867 176.300 -0.047 0.000 1.140 109 R CA 2.975 59.040 56.100 -0.057 0.000 0.940 109 R CB -0.127 30.116 30.300 -0.095 0.000 0.839 109 R HN -0.396 7.848 8.270 -0.044 0.000 0.429 110 I N -1.829 118.716 120.570 -0.042 0.000 2.423 110 I HA -0.374 3.759 4.170 -0.062 0.000 0.254 110 I C 1.073 177.200 176.117 0.017 0.000 1.151 110 I CA 2.809 64.097 61.300 -0.020 0.000 1.421 110 I CB -0.316 37.698 38.000 0.024 0.000 1.079 110 I HN 0.313 8.486 8.210 -0.062 0.000 0.431 111 S N -2.106 113.617 115.700 0.039 0.000 2.453 111 S HA -0.145 4.348 4.470 0.039 0.000 0.231 111 S C 0.732 175.338 174.600 0.010 0.000 1.005 111 S CA 2.304 60.524 58.200 0.033 0.000 0.949 111 S CB 0.323 63.550 63.200 0.044 0.000 0.774 111 S HN -0.292 8.030 8.310 0.049 0.017 0.510 112 R N 0.034 120.531 120.500 -0.005 0.000 2.055 112 R HA -0.029 4.308 4.340 -0.005 0.000 0.226 112 R C 0.290 176.577 176.300 -0.021 0.000 1.135 112 R CA 0.038 56.130 56.100 -0.014 0.000 0.959 112 R CB -0.054 30.230 30.300 -0.026 0.000 0.854 112 R HN -0.605 7.534 8.270 -0.009 0.125 0.431 113 A N 0.523 123.320 122.820 -0.039 0.000 1.786 113 A HA -0.315 3.959 4.320 -0.076 0.000 0.237 113 A C -0.583 176.971 177.584 -0.050 0.000 1.309 113 A CA 0.384 52.386 52.037 -0.057 0.000 0.713 113 A CB -0.887 18.076 19.000 -0.062 0.000 1.194 113 A HN 0.056 8.041 8.150 -0.042 0.140 0.252 114 R N 2.236 122.680 120.500 -0.094 0.000 2.092 114 R HA -0.200 4.080 4.340 -0.100 0.000 0.226 114 R C 0.700 176.901 176.300 -0.164 0.000 1.140 114 R CA 2.053 58.055 56.100 -0.164 0.000 0.910 114 R CB 0.359 30.505 30.300 -0.256 0.000 0.822 114 R HN 0.595 8.803 8.270 -0.103 0.000 0.433 115 H N -12.009 107.040 119.070 -0.035 0.000 1.795 115 H HA -0.032 4.500 4.556 -0.039 0.000 0.115 115 H C -1.328 173.981 175.328 -0.031 0.000 0.996 115 H CA 0.217 56.245 56.048 -0.034 0.000 0.412 115 H CB -0.002 29.744 29.762 -0.027 0.000 0.313 115 H HN -0.279 7.860 8.280 -0.235 0.000 0.207 116 N N 3.067 121.707 118.700 -0.100 0.000 3.025 116 N HA 0.125 4.908 4.740 0.072 0.000 0.315 116 N C -0.753 174.721 175.510 -0.059 0.000 1.511 116 N CA -1.197 51.861 53.050 0.013 0.000 1.097 116 N CB -1.321 37.212 38.487 0.076 0.000 1.395 116 N HN 0.163 8.221 8.380 -0.537 0.000 0.511 117 E N -1.556 118.609 120.200 -0.057 0.000 9.227 117 E HA -0.462 3.849 4.350 -0.065 0.000 0.395 117 E C -2.267 174.266 176.600 -0.111 0.000 1.429 117 E CA 1.481 57.839 56.400 -0.071 0.000 2.482 117 E CB -0.090 29.581 29.700 -0.048 0.000 1.056 117 E HN -0.403 7.875 8.360 -0.040 0.058 0.417 118 L N 0.000 121.164 121.223 -0.099 0.000 2.949 118 L HA 0.000 4.258 4.340 -0.136 0.000 0.249 118 L CA 0.000 54.775 54.840 -0.109 0.000 0.813 118 L CB 0.000 41.999 42.059 -0.100 0.000 0.961 118 L HN 0.000 8.181 8.230 -0.082 0.000 0.502