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 2k3y_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVDLEQEFAL GGRVLAFHGP LMYEAKILKI WDPSSKMYTS IPNDKPGGSS DATA SEQUENCE QATKEIKPQK LGEDESIPEE IINGKSFFIH YQGWKSSWDE WVGYDRIRAY DATA SEQUENCE NEENIAMKKR LANEAGSTGS APATGGVXKP HRYR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.485 4.480 0.009 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.612 32.600 0.021 0.000 1.302 2 V N -1.843 118.075 119.914 0.007 0.000 3.130 2 V HA 0.515 4.634 4.120 -0.001 0.000 0.310 2 V C -0.376 175.717 176.094 -0.003 0.000 1.158 2 V CA -1.799 60.502 62.300 0.002 0.000 1.029 2 V CB 2.439 34.266 31.823 0.006 0.000 1.057 2 V HN 0.020 8.566 8.190 0.013 -0.348 0.436 3 D N 0.904 121.299 120.400 -0.008 0.000 2.264 3 D HA -0.215 4.412 4.640 -0.022 0.000 0.208 3 D C 1.743 178.031 176.300 -0.021 0.000 0.966 3 D CA 2.514 56.504 54.000 -0.017 0.000 0.864 3 D CB -0.277 40.513 40.800 -0.017 0.000 0.933 3 D HN 0.447 8.814 8.370 -0.006 0.000 0.499 4 L N 1.154 122.370 121.223 -0.011 0.000 2.187 4 L HA -0.227 4.101 4.340 -0.020 0.000 0.213 4 L C 1.210 178.073 176.870 -0.013 0.000 1.100 4 L CA 2.077 56.911 54.840 -0.011 0.000 0.765 4 L CB -0.229 41.832 42.059 0.004 0.000 0.904 4 L HN -0.207 7.986 8.230 -0.005 0.034 0.437 5 E N -2.825 117.375 120.200 0.000 0.000 2.204 5 E HA -0.378 3.996 4.350 0.040 0.000 0.195 5 E C 1.064 177.658 176.600 -0.009 0.000 0.990 5 E CA 2.129 58.541 56.400 0.021 0.000 0.821 5 E CB -0.322 29.404 29.700 0.043 0.000 0.750 5 E HN -0.729 7.590 8.360 0.001 0.041 0.477 6 Q N -2.854 116.918 119.800 -0.046 0.000 2.224 6 Q HA -0.255 4.040 4.340 -0.074 0.000 0.203 6 Q C -0.203 175.708 176.000 -0.148 0.000 0.970 6 Q CA 2.067 57.821 55.803 -0.081 0.000 0.865 6 Q CB 0.955 29.647 28.738 -0.077 0.000 0.922 6 Q HN -0.748 7.462 8.270 -0.041 0.036 0.445 7 E N -1.430 118.656 120.200 -0.190 0.000 2.331 7 E HA -0.067 3.850 4.350 -0.722 0.000 0.272 7 E C -0.708 175.704 176.600 -0.313 0.000 1.036 7 E CA -0.671 55.484 56.400 -0.409 0.000 0.864 7 E CB 0.970 30.524 29.700 -0.244 0.000 1.035 7 E HN -0.722 7.418 8.360 -0.114 0.151 0.408 8 F N -1.302 118.627 119.950 -0.034 0.000 2.608 8 F HA -0.108 4.371 4.527 -0.080 0.000 0.380 8 F C -0.321 175.480 175.800 0.002 0.000 1.083 8 F CA -0.961 56.982 58.000 -0.095 0.000 1.266 8 F CB -0.379 38.427 39.000 -0.324 0.000 1.076 8 F HN -0.131 6.827 8.300 -2.237 0.000 0.574 9 A N 3.572 126.522 122.820 0.216 0.000 2.330 9 A HA 0.280 4.705 4.320 0.176 0.000 0.313 9 A C -0.213 177.468 177.584 0.162 0.000 1.124 9 A CA -1.428 50.707 52.037 0.162 0.000 0.774 9 A CB 2.146 21.205 19.000 0.099 0.000 1.198 9 A HN 0.165 8.422 8.150 0.177 0.000 0.465 10 L N 2.792 124.111 121.223 0.159 0.000 2.447 10 L HA -0.245 4.210 4.340 0.191 0.000 0.225 10 L C -0.280 176.659 176.870 0.115 0.000 1.148 10 L CA 1.198 56.128 54.840 0.150 0.000 0.808 10 L CB 0.119 42.255 42.059 0.128 0.000 0.928 10 L HN 0.830 9.153 8.230 0.155 0.000 0.448 11 G N -6.333 102.521 108.800 0.089 0.000 4.908 11 G HA2 0.066 4.065 3.960 0.064 0.000 0.267 11 G HA3 0.066 4.181 3.960 0.050 -0.125 0.267 11 G C -0.897 174.029 174.900 0.043 0.000 0.958 11 G CA -0.452 44.684 45.100 0.061 0.000 0.743 11 G HN -0.387 7.859 8.290 0.092 0.099 0.410 12 G N 0.386 109.219 108.800 0.056 0.000 2.563 12 G HA2 0.159 4.122 3.960 0.005 0.000 0.283 12 G HA3 0.159 4.154 3.960 0.057 0.000 0.283 12 G C -1.595 173.322 174.900 0.029 0.000 1.309 12 G CA -1.520 43.601 45.100 0.036 0.000 1.022 12 G HN -0.114 8.132 8.290 0.083 0.093 0.501 13 R N -1.706 118.799 120.500 0.010 0.000 2.528 13 R HA 0.465 4.964 4.340 0.030 -0.141 0.271 13 R C -0.136 176.238 176.300 0.123 0.000 1.056 13 R CA -0.068 56.054 56.100 0.037 0.000 1.117 13 R CB 1.803 32.069 30.300 -0.056 0.000 1.085 13 R HN 0.064 8.345 8.270 0.020 0.000 0.530 14 V N -4.401 115.582 119.914 0.115 0.000 2.962 14 V HA 0.821 5.142 4.120 0.118 -0.130 0.313 14 V C -1.984 174.182 176.094 0.120 0.000 1.099 14 V CA -2.424 59.938 62.300 0.104 0.000 0.971 14 V CB 3.350 35.205 31.823 0.053 0.000 1.028 14 V HN 0.378 8.524 8.190 0.088 0.097 0.430 15 L N 0.169 121.448 121.223 0.092 0.000 2.365 15 L HA 0.841 5.430 4.340 0.143 -0.163 0.273 15 L C -1.754 175.160 176.870 0.073 0.000 1.000 15 L CA -1.846 53.051 54.840 0.094 0.000 0.819 15 L CB 3.527 45.613 42.059 0.046 0.000 1.284 15 L HN 0.701 8.963 8.230 0.052 0.000 0.418 16 A N 1.283 124.188 122.820 0.143 0.000 2.353 16 A HA 0.587 5.152 4.320 0.097 -0.186 0.299 16 A C -2.338 175.360 177.584 0.191 0.000 1.089 16 A CA -1.682 50.453 52.037 0.163 0.000 0.736 16 A CB 3.433 22.577 19.000 0.241 0.000 1.195 16 A HN 0.849 9.118 8.150 0.198 0.000 0.447 17 F N 5.906 125.793 119.950 -0.104 0.000 2.385 17 F HA 0.350 4.888 4.527 -0.160 -0.107 0.360 17 F C -1.364 174.313 175.800 -0.205 0.000 1.122 17 F CA -2.669 55.245 58.000 -0.142 0.000 1.090 17 F CB 1.797 40.722 39.000 -0.124 0.000 1.150 17 F HN 0.300 8.592 8.300 0.162 0.105 0.472 18 H N 7.037 125.980 119.070 -0.212 0.000 2.553 18 H HA -0.003 4.454 4.556 -0.165 0.000 0.276 18 H C 0.335 175.433 175.328 -0.383 0.000 0.979 18 H CA 1.532 57.436 56.048 -0.240 0.000 1.268 18 H CB 3.013 32.690 29.762 -0.142 0.000 1.450 18 H HN 0.772 9.096 8.280 0.072 0.000 0.527 19 G N -0.425 108.069 108.800 -0.511 0.000 3.957 19 G HA2 -0.137 3.298 3.960 -0.876 0.000 0.131 19 G HA3 -0.137 3.645 3.960 -0.297 0.000 0.131 19 G C -1.543 173.191 174.900 -0.277 0.000 2.236 19 G CA 0.175 44.948 45.100 -0.546 0.000 1.096 19 G HN -0.421 7.565 8.290 -0.506 0.000 0.322 20 P HA -0.019 4.446 4.420 0.074 0.000 0.220 20 P C -1.043 176.351 177.300 0.157 0.000 1.152 20 P CA 1.087 64.224 63.100 0.062 0.000 0.812 20 P CB 0.611 32.339 31.700 0.047 0.000 0.792 21 L N -5.225 116.079 121.223 0.134 0.000 2.654 21 L HA 0.305 4.717 4.340 0.119 0.000 0.257 21 L C -2.194 174.607 176.870 -0.115 0.000 1.093 21 L CA -1.226 53.644 54.840 0.050 0.000 0.903 21 L CB 2.799 44.865 42.059 0.013 0.000 1.520 21 L HN -0.620 7.635 8.230 0.043 0.000 0.402 22 M N -1.494 117.882 119.600 -0.373 0.000 2.531 22 M HA 0.653 5.087 4.480 -0.335 -0.154 0.286 22 M C -2.331 173.698 176.300 -0.452 0.000 1.232 22 M CA -0.710 54.371 55.300 -0.365 0.000 0.877 22 M CB 3.497 36.035 32.600 -0.102 0.000 1.726 22 M HN 0.071 8.190 8.290 -0.285 0.000 0.463 23 Y N -1.085 119.374 120.300 0.266 0.000 2.638 23 Y HA 0.398 5.092 4.550 0.240 0.000 0.339 23 Y C -1.364 174.700 175.900 0.274 0.000 1.084 23 Y CA -2.306 55.964 58.100 0.283 0.000 1.068 23 Y CB 2.638 41.287 38.460 0.316 0.000 1.294 23 Y HN 0.886 9.202 8.280 0.061 0.000 0.480 24 E N -0.048 120.413 120.200 0.436 0.000 2.331 24 E HA 0.286 4.777 4.350 0.235 0.000 0.272 24 E C -0.635 176.104 176.600 0.232 0.000 1.036 24 E CA -0.361 56.207 56.400 0.280 0.000 0.864 24 E CB 1.152 30.981 29.700 0.215 0.000 1.035 24 E HN 0.677 9.338 8.360 0.502 0.000 0.408 25 A N 1.935 124.806 122.820 0.086 0.000 2.566 25 A HA 0.690 5.088 4.320 -0.170 -0.180 0.292 25 A C -2.027 175.544 177.584 -0.023 0.000 1.112 25 A CA -1.500 50.480 52.037 -0.096 0.000 0.707 25 A CB 4.340 23.188 19.000 -0.253 0.000 1.302 25 A HN 0.880 9.096 8.150 0.110 0.000 0.409 26 K N 1.197 121.569 120.400 -0.046 0.000 2.687 26 K HA 0.438 4.913 4.320 0.026 -0.139 0.249 26 K C -0.795 175.806 176.600 0.003 0.000 0.994 26 K CA -0.863 55.430 56.287 0.009 0.000 0.913 26 K CB 3.168 35.692 32.500 0.039 0.000 1.202 26 K HN -0.144 8.103 8.250 -0.125 -0.071 0.460 27 I N 5.494 126.097 120.570 0.055 0.000 3.003 27 I HA -0.045 4.408 4.170 0.129 -0.206 0.294 27 I C 0.018 176.194 176.117 0.099 0.000 1.237 27 I CA 2.395 63.769 61.300 0.122 0.000 1.417 27 I CB 0.025 38.151 38.000 0.210 0.000 1.340 27 I HN 0.455 8.706 8.210 0.067 0.000 0.594 28 L N -3.215 118.084 121.223 0.127 0.000 3.188 28 L HA 0.592 5.002 4.340 0.116 0.000 0.327 28 L C -2.034 174.930 176.870 0.158 0.000 1.009 28 L CA 0.392 55.308 54.840 0.127 0.000 1.373 28 L CB 2.978 45.098 42.059 0.102 0.000 2.331 28 L HN 0.027 8.355 8.230 0.164 0.000 0.594 29 K N 0.750 121.261 120.400 0.184 0.000 2.427 29 K HA 0.833 5.453 4.320 0.196 -0.183 0.252 29 K C -2.043 174.701 176.600 0.240 0.000 0.931 29 K CA -1.098 55.285 56.287 0.159 0.000 0.793 29 K CB 3.516 35.980 32.500 -0.061 0.000 1.211 29 K HN -0.888 7.487 8.250 0.208 0.000 0.426 30 I N -1.442 119.329 120.570 0.336 0.000 2.969 30 I HA 0.871 5.315 4.170 0.249 -0.124 0.307 30 I C -3.231 173.108 176.117 0.370 0.000 1.149 30 I CA -2.128 59.326 61.300 0.258 0.000 1.008 30 I CB 4.549 42.595 38.000 0.076 0.000 1.232 30 I HN 1.023 9.438 8.210 0.343 0.000 0.435 31 W N 1.448 122.686 121.300 -0.103 0.000 3.107 31 W HA 0.500 5.140 4.660 -0.034 0.000 0.331 31 W C -2.868 173.491 176.519 -0.267 0.000 1.204 31 W CA -1.066 56.192 57.345 -0.144 0.000 1.184 31 W CB 3.945 33.229 29.460 -0.295 0.000 1.421 31 W HN 0.704 8.797 8.180 -0.145 0.000 0.544 32 D N 3.736 123.664 120.400 -0.788 0.000 2.837 32 D HA 0.461 4.905 4.640 -0.326 0.000 0.220 32 D C -1.845 173.976 176.300 -0.799 0.000 1.236 32 D CA -2.575 51.079 54.000 -0.577 0.000 0.838 32 D CB 4.027 44.607 40.800 -0.368 0.000 1.647 32 D HN -0.137 7.413 8.370 -1.367 0.000 0.486 33 P HA 0.126 4.361 4.420 -0.308 0.000 0.230 33 P C -0.310 176.827 177.300 -0.271 0.000 1.158 33 P CA 0.836 63.772 63.100 -0.274 0.000 0.769 33 P CB 0.613 32.271 31.700 -0.070 0.000 0.807 34 S N -0.437 115.101 115.700 -0.270 0.000 2.399 34 S HA -0.168 4.217 4.470 -0.140 0.000 0.231 34 S C 0.691 175.165 174.600 -0.210 0.000 1.022 34 S CA 2.460 60.544 58.200 -0.193 0.000 0.983 34 S CB 0.235 63.338 63.200 -0.161 0.000 0.803 34 S HN 0.051 8.472 8.310 -0.294 -0.288 0.480 35 S N -1.940 113.576 115.700 -0.306 0.000 2.733 35 S HA 0.129 4.476 4.470 -0.205 0.000 0.247 35 S C -1.063 173.309 174.600 -0.380 0.000 1.043 35 S CA -0.356 57.672 58.200 -0.286 0.000 1.066 35 S CB 1.229 64.272 63.200 -0.261 0.000 1.045 35 S HN -0.767 7.290 8.310 -0.405 0.010 0.586 36 K N -0.930 119.109 120.400 -0.602 0.000 3.311 36 K HA -0.421 2.979 4.320 -1.704 -0.101 0.270 36 K C -1.346 174.717 176.600 -0.896 0.000 0.927 36 K CA 1.220 56.968 56.287 -0.899 0.000 0.706 36 K CB -2.196 30.184 32.500 -0.199 0.000 1.418 36 K HN -0.588 7.177 8.250 -0.627 0.108 0.459 37 M N -5.716 113.304 119.600 -0.967 0.000 2.644 37 M HA 0.277 4.770 4.480 0.021 0.000 0.273 37 M C -1.556 174.560 176.300 -0.307 0.000 1.253 37 M CA -0.852 54.204 55.300 -0.406 0.000 0.852 37 M CB 5.139 37.557 32.600 -0.302 0.000 1.708 37 M HN -0.946 6.640 8.290 -1.173 0.000 0.471 38 Y N -3.202 117.157 120.300 0.097 0.000 2.565 38 Y HA 0.871 5.615 4.550 0.137 -0.112 0.325 38 Y C -1.160 174.802 175.900 0.103 0.000 1.221 38 Y CA -2.509 55.716 58.100 0.208 0.000 1.316 38 Y CB 1.806 40.594 38.460 0.546 0.000 1.404 38 Y HN 0.156 8.208 8.280 -0.380 0.000 0.527 39 T N -4.849 109.899 114.554 0.324 0.000 2.900 39 T HA 0.398 4.824 4.350 0.126 0.000 0.303 39 T C -1.021 173.844 174.700 0.275 0.000 1.142 39 T CA -1.333 60.884 62.100 0.195 0.000 1.007 39 T CB 2.998 71.909 68.868 0.072 0.000 1.156 39 T HN 0.335 8.848 8.240 0.456 0.000 0.490 40 S N 0.841 116.663 115.700 0.203 0.000 2.596 40 S HA 1.011 5.770 4.470 0.173 -0.186 0.270 40 S C -1.746 172.925 174.600 0.118 0.000 1.155 40 S CA -0.596 57.710 58.200 0.176 0.000 0.827 40 S CB 3.744 67.061 63.200 0.195 0.000 1.130 40 S HN -0.044 8.358 8.310 0.152 0.000 0.467 41 I N -6.323 114.308 120.570 0.101 0.000 3.102 41 I HA 0.839 5.149 4.170 0.068 -0.100 0.310 41 I C -2.153 174.003 176.117 0.065 0.000 1.246 41 I CA -3.481 57.864 61.300 0.075 0.000 0.979 41 I CB 2.872 40.915 38.000 0.071 0.000 1.267 41 I HN 0.408 8.683 8.210 0.108 0.000 0.451 42 P HA 0.169 4.636 4.420 0.040 -0.023 0.237 42 P C -1.463 175.855 177.300 0.030 0.000 1.723 42 P CA -0.024 63.098 63.100 0.037 0.000 0.882 42 P CB -1.734 29.984 31.700 0.029 0.000 1.810 43 N N 0.261 118.984 118.700 0.037 0.000 2.463 43 N HA -0.162 4.592 4.740 0.023 0.000 0.181 43 N C -1.437 174.075 175.510 0.005 0.000 1.078 43 N CA 1.920 54.987 53.050 0.028 0.000 0.902 43 N CB 1.211 39.725 38.487 0.045 0.000 0.970 43 N HN 0.189 8.508 8.380 0.052 0.092 0.451 44 D N -5.446 114.952 120.400 -0.003 0.000 2.970 44 D HA 0.153 4.755 4.640 -0.063 0.000 0.344 44 D C -2.676 173.604 176.300 -0.034 0.000 1.365 44 D CA -0.170 53.802 54.000 -0.048 0.000 0.910 44 D CB 2.837 43.584 40.800 -0.088 0.000 1.445 44 D HN -0.580 7.743 8.370 0.015 0.056 0.532 45 K N -0.181 120.177 120.400 -0.070 0.000 2.723 45 K HA 0.444 4.765 4.320 0.002 0.000 0.229 45 K C -2.535 174.044 176.600 -0.035 0.000 1.022 45 K CA -3.110 53.157 56.287 -0.033 0.000 1.045 45 K CB 1.377 33.855 32.500 -0.035 0.000 1.227 45 K HN 0.008 8.170 8.250 -0.147 0.000 0.516 46 P HA -0.025 4.611 4.420 0.131 -0.137 0.271 46 P C 0.333 177.686 177.300 0.087 0.000 1.233 46 P CA -0.488 62.676 63.100 0.107 0.000 0.795 46 P CB 0.939 32.759 31.700 0.200 0.000 0.936 47 G N -1.964 106.906 108.800 0.117 0.000 3.094 47 G HA2 -0.137 3.866 3.960 0.073 0.000 0.208 47 G HA3 -0.137 3.878 3.960 0.091 0.000 0.208 47 G C -0.300 174.635 174.900 0.058 0.000 1.189 47 G CA 0.466 45.617 45.100 0.085 0.000 0.856 47 G HN 0.120 8.685 8.290 0.159 -0.180 0.510 48 G N -0.870 107.964 108.800 0.057 0.000 5.432 48 G HA2 0.088 4.066 3.960 0.031 0.000 0.221 48 G HA3 0.088 4.071 3.960 0.039 0.000 0.221 48 G C -1.397 173.523 174.900 0.034 0.000 0.809 48 G CA 0.282 45.406 45.100 0.040 0.000 0.700 48 G HN -0.737 7.460 8.290 0.069 0.134 0.367 49 S N 0.100 115.820 115.700 0.035 0.000 2.549 49 S HA 0.431 4.915 4.470 0.024 0.000 0.280 49 S C -0.369 174.244 174.600 0.022 0.000 1.109 49 S CA -0.934 57.283 58.200 0.029 0.000 0.905 49 S CB 3.852 67.075 63.200 0.038 0.000 1.081 49 S HN -0.661 7.671 8.310 0.037 0.000 0.477 50 S N 0.501 116.212 115.700 0.018 0.000 2.368 50 S HA -0.193 4.284 4.470 0.013 0.000 0.224 50 S C -0.689 173.919 174.600 0.012 0.000 1.029 50 S CA 1.561 59.770 58.200 0.014 0.000 0.988 50 S CB 0.431 63.639 63.200 0.014 0.000 0.838 50 S HN 0.303 8.625 8.310 0.019 0.000 0.462 51 Q N -4.031 115.779 119.800 0.016 0.000 2.848 51 Q HA 0.059 4.405 4.340 0.011 0.000 0.288 51 Q C -1.974 174.042 176.000 0.025 0.000 0.907 51 Q CA -0.500 55.312 55.803 0.015 0.000 0.792 51 Q CB 1.920 30.665 28.738 0.012 0.000 1.534 51 Q HN -0.816 7.466 8.270 0.020 0.000 0.419 52 A N 0.552 123.391 122.820 0.031 0.000 2.407 52 A HA 0.207 4.553 4.320 0.043 0.000 0.248 52 A C -0.460 177.147 177.584 0.038 0.000 1.082 52 A CA 0.063 52.125 52.037 0.043 0.000 0.785 52 A CB 0.690 19.724 19.000 0.057 0.000 1.020 52 A HN -0.014 8.151 8.150 0.025 0.000 0.489 53 T N -0.827 113.754 114.554 0.044 0.000 2.912 53 T HA 0.116 4.484 4.350 0.031 0.000 0.280 53 T C -0.750 173.975 174.700 0.041 0.000 0.989 53 T CA -2.088 60.035 62.100 0.038 0.000 0.995 53 T CB 1.302 70.192 68.868 0.037 0.000 1.077 53 T HN -0.224 8.047 8.240 0.051 0.000 0.531 54 K N 0.421 120.841 120.400 0.034 0.000 2.494 54 K HA -0.257 4.084 4.320 0.034 0.000 0.273 54 K C 0.016 176.639 176.600 0.037 0.000 0.970 54 K CA 0.919 57.226 56.287 0.033 0.000 0.963 54 K CB 0.311 32.826 32.500 0.025 0.000 0.913 54 K HN 0.189 8.456 8.250 0.029 0.000 0.502 55 E N -3.095 117.128 120.200 0.038 0.000 0.808 55 E HA -0.459 4.052 4.350 0.047 -0.133 0.262 55 E C -0.135 176.488 176.600 0.038 0.000 0.578 55 E CA 0.571 56.994 56.400 0.038 0.000 0.872 55 E CB -2.303 27.413 29.700 0.027 0.000 0.868 55 E HN 0.263 8.645 8.360 0.037 0.000 0.288 56 I N 1.130 121.734 120.570 0.057 0.000 2.588 56 I HA -0.142 4.059 4.170 0.051 0.000 0.283 56 I C 0.419 176.555 176.117 0.033 0.000 1.119 56 I CA 0.637 61.975 61.300 0.064 0.000 1.419 56 I CB 0.354 38.425 38.000 0.117 0.000 1.394 56 I HN -0.064 8.189 8.210 0.071 0.000 0.562 57 K N 8.001 128.403 120.400 0.003 0.000 2.237 57 K HA 0.124 4.420 4.320 -0.039 0.000 0.270 57 K C -2.060 174.470 176.600 -0.117 0.000 1.015 57 K CA -2.138 54.123 56.287 -0.042 0.000 0.949 57 K CB -0.566 31.912 32.500 -0.036 0.000 0.976 57 K HN 0.158 8.417 8.250 0.015 0.000 0.472 58 P HA -0.072 4.266 4.420 -0.493 -0.214 0.262 58 P C -1.176 175.937 177.300 -0.312 0.000 1.182 58 P CA 0.136 63.045 63.100 -0.318 0.000 0.761 58 P CB 0.503 32.062 31.700 -0.235 0.000 0.795 59 Q N 4.006 123.507 119.800 -0.499 0.000 2.416 59 Q HA 0.162 4.411 4.340 -0.152 0.000 0.281 59 Q C -1.755 174.126 176.000 -0.199 0.000 1.067 59 Q CA -1.700 53.952 55.803 -0.252 0.000 0.809 59 Q CB 3.671 32.351 28.738 -0.097 0.000 1.418 59 Q HN 0.160 7.847 8.270 -0.971 0.000 0.411 60 K N 2.335 122.727 120.400 -0.014 0.000 2.401 60 K HA -0.027 4.349 4.320 0.093 0.000 0.278 60 K C 0.708 177.456 176.600 0.247 0.000 1.018 60 K CA -0.075 56.269 56.287 0.094 0.000 0.981 60 K CB 0.095 32.636 32.500 0.068 0.000 0.933 60 K HN 0.112 8.355 8.250 -0.012 0.000 0.477 61 L N 2.623 124.063 121.223 0.362 0.000 2.436 61 L HA -0.225 4.444 4.340 0.548 0.000 0.265 61 L C 0.620 177.589 176.870 0.164 0.000 1.168 61 L CA 0.699 55.770 54.840 0.385 0.000 0.815 61 L CB 0.772 43.046 42.059 0.358 0.000 1.109 61 L HN 0.114 8.555 8.230 0.352 0.000 0.462 62 G N 2.795 111.662 108.800 0.112 0.000 2.145 62 G HA2 -0.250 3.946 3.960 0.036 0.000 0.145 62 G HA3 -0.250 3.736 3.960 0.044 0.000 0.145 62 G C 0.080 175.010 174.900 0.050 0.000 1.017 62 G CA -0.240 44.893 45.100 0.055 0.000 0.682 62 G HN 0.182 8.791 8.290 0.123 -0.245 0.504 63 E N -0.110 120.123 120.200 0.055 0.000 2.158 63 E HA -0.087 4.286 4.350 0.039 0.000 0.191 63 E C 0.042 176.647 176.600 0.009 0.000 0.982 63 E CA 1.198 57.620 56.400 0.036 0.000 0.823 63 E CB 0.634 30.361 29.700 0.046 0.000 0.766 63 E HN 0.036 8.710 8.360 0.065 -0.275 0.468 64 D N -4.578 115.815 120.400 -0.013 0.000 2.480 64 D HA 0.048 4.689 4.640 0.002 0.000 0.276 64 D C -1.124 175.174 176.300 -0.004 0.000 1.294 64 D CA 0.120 54.111 54.000 -0.016 0.000 0.829 64 D CB 0.795 41.573 40.800 -0.037 0.000 1.242 64 D HN -0.383 7.974 8.370 -0.023 0.000 0.513 65 E N -1.932 118.278 120.200 0.017 0.000 2.264 65 E HA 0.244 4.666 4.350 0.120 0.000 0.260 65 E C -1.114 175.539 176.600 0.088 0.000 0.961 65 E CA -1.139 55.324 56.400 0.105 0.000 0.834 65 E CB 2.154 31.999 29.700 0.242 0.000 1.230 65 E HN -0.357 8.011 8.360 0.014 0.000 0.412 66 S N -0.471 115.298 115.700 0.116 0.000 2.546 66 S HA 0.459 4.896 4.470 -0.054 0.000 0.272 66 S C -1.880 172.679 174.600 -0.069 0.000 1.140 66 S CA -0.255 57.945 58.200 0.000 0.000 0.920 66 S CB 1.715 64.924 63.200 0.014 0.000 1.083 66 S HN 0.407 8.864 8.310 0.244 0.000 0.476 67 I N -1.401 119.013 120.570 -0.260 0.000 2.534 67 I HA 0.457 4.484 4.170 -0.238 0.000 0.288 67 I C -2.492 173.471 176.117 -0.257 0.000 1.077 67 I CA -3.503 57.573 61.300 -0.374 0.000 1.051 67 I CB 1.014 38.500 38.000 -0.857 0.000 1.234 67 I HN -0.047 8.009 8.210 -0.257 0.000 0.425 68 P HA 0.116 4.483 4.420 -0.088 0.000 0.272 68 P C 0.274 177.507 177.300 -0.113 0.000 1.240 68 P CA -0.972 62.065 63.100 -0.104 0.000 0.791 68 P CB 0.975 32.640 31.700 -0.059 0.000 0.978 69 E N 0.053 120.214 120.200 -0.065 0.000 2.331 69 E HA -0.406 3.921 4.350 -0.037 0.000 0.199 69 E C 1.830 178.419 176.600 -0.019 0.000 1.008 69 E CA 2.961 59.340 56.400 -0.035 0.000 0.843 69 E CB -0.460 29.232 29.700 -0.014 0.000 0.761 69 E HN 0.528 8.857 8.360 -0.052 0.000 0.507 70 E N -2.718 117.467 120.200 -0.025 0.000 2.150 70 E HA -0.202 4.154 4.350 0.010 0.000 0.193 70 E C 1.588 178.189 176.600 0.002 0.000 0.985 70 E CA 2.480 58.877 56.400 -0.005 0.000 0.814 70 E CB -0.176 29.520 29.700 -0.006 0.000 0.752 70 E HN 0.244 8.503 8.360 -0.039 0.077 0.466 71 I N -9.298 111.243 120.570 -0.048 0.000 4.327 71 I HA 0.343 4.530 4.170 0.027 0.000 0.331 71 I C 1.056 177.114 176.117 -0.098 0.000 1.348 71 I CA 0.113 61.379 61.300 -0.057 0.000 1.152 71 I CB 2.000 39.953 38.000 -0.078 0.000 1.151 71 I HN -0.248 7.777 8.210 -0.096 0.128 0.410 72 I N 2.915 123.422 120.570 -0.105 0.000 2.179 72 I HA -0.462 3.711 4.170 0.005 0.000 0.242 72 I C 1.795 178.117 176.117 0.342 0.000 1.088 72 I CA 4.017 65.377 61.300 0.101 0.000 1.357 72 I CB -0.837 37.174 38.000 0.020 0.000 1.051 72 I HN -0.280 7.865 8.210 -0.107 0.000 0.409 73 N N -1.192 117.599 118.700 0.152 0.000 2.501 73 N HA -0.079 4.723 4.740 0.104 0.000 0.195 73 N C -0.626 174.947 175.510 0.105 0.000 1.213 73 N CA 0.987 54.102 53.050 0.110 0.000 0.864 73 N CB 0.325 38.851 38.487 0.065 0.000 0.999 73 N HN -0.573 7.857 8.380 0.083 0.000 0.454 74 G N -1.653 107.235 108.800 0.146 0.000 2.687 74 G HA2 0.028 4.047 3.960 0.098 0.000 0.291 74 G HA3 0.028 4.072 3.960 0.139 0.000 0.291 74 G C -2.191 172.785 174.900 0.127 0.000 1.420 74 G CA -0.482 44.694 45.100 0.127 0.000 0.796 74 G HN -0.858 7.377 8.290 0.217 0.185 0.485 75 K N -0.880 119.573 120.400 0.089 0.000 2.451 75 K HA 0.080 4.465 4.320 -0.170 -0.166 0.280 75 K C -0.645 175.878 176.600 -0.128 0.000 1.020 75 K CA 0.249 56.493 56.287 -0.072 0.000 1.008 75 K CB 0.063 32.546 32.500 -0.028 0.000 0.917 75 K HN 0.037 8.376 8.250 0.147 0.000 0.478 76 S N 2.177 117.570 115.700 -0.512 0.000 2.569 76 S HA 0.654 5.175 4.470 -0.184 -0.161 0.280 76 S C -1.750 172.265 174.600 -0.974 0.000 1.111 76 S CA -0.683 57.236 58.200 -0.467 0.000 0.887 76 S CB 3.922 67.019 63.200 -0.171 0.000 1.095 76 S HN 0.258 8.265 8.310 -0.506 0.000 0.476 77 F N -0.597 119.595 119.950 0.403 0.000 2.617 77 F HA 0.331 5.182 4.527 0.346 -0.116 0.325 77 F C -1.390 174.622 175.800 0.353 0.000 1.179 77 F CA -1.117 57.090 58.000 0.344 0.000 0.965 77 F CB 2.986 42.112 39.000 0.209 0.000 1.232 77 F HN 0.334 8.799 8.300 0.275 0.000 0.461 78 F N 5.605 125.611 119.950 0.094 0.000 2.438 78 F HA 0.371 4.909 4.527 -0.326 -0.207 0.356 78 F C -1.706 174.024 175.800 -0.116 0.000 1.099 78 F CA -0.962 56.840 58.000 -0.329 0.000 1.185 78 F CB 1.600 39.989 39.000 -1.018 0.000 1.115 78 F HN 0.670 9.181 8.300 0.353 0.000 0.526 79 I N -1.970 118.213 120.570 -0.645 0.000 2.969 79 I HA 0.700 4.846 4.170 -0.262 -0.133 0.307 79 I C -2.314 173.485 176.117 -0.529 0.000 1.149 79 I CA -2.345 58.688 61.300 -0.445 0.000 1.008 79 I CB 4.312 42.098 38.000 -0.356 0.000 1.232 79 I HN 0.314 8.031 8.210 -0.821 0.000 0.435 80 H N 2.645 121.503 119.070 -0.353 0.000 2.556 80 H HA 0.435 5.100 4.556 -0.170 -0.211 0.310 80 H C -0.507 174.759 175.328 -0.104 0.000 1.057 80 H CA -2.414 53.525 56.048 -0.182 0.000 1.264 80 H CB 2.413 32.126 29.762 -0.082 0.000 1.404 80 H HN -0.095 8.020 8.280 -0.099 0.105 0.462 81 Y N 7.394 127.521 120.300 -0.287 0.000 2.496 81 Y HA -0.031 4.697 4.550 0.011 -0.172 0.334 81 Y C 0.026 175.901 175.900 -0.041 0.000 1.080 81 Y CA 1.496 59.530 58.100 -0.110 0.000 1.355 81 Y CB -0.506 37.844 38.460 -0.184 0.000 1.193 81 Y HN 0.063 8.224 8.280 -0.199 0.000 0.523 82 Q N 4.552 124.507 119.800 0.258 0.000 2.227 82 Q HA 0.147 4.652 4.340 0.275 0.000 0.245 82 Q C 0.823 176.950 176.000 0.212 0.000 0.926 82 Q CA -0.166 55.780 55.803 0.239 0.000 0.895 82 Q CB 1.311 30.155 28.738 0.178 0.000 1.230 82 Q HN 0.025 8.328 8.270 0.265 0.126 0.450 83 G N 0.359 109.229 108.800 0.116 0.000 2.166 83 G HA2 -0.302 3.631 3.960 -0.044 0.000 0.260 83 G HA3 -0.302 3.554 3.960 -0.173 0.000 0.260 83 G C -1.000 173.843 174.900 -0.095 0.000 0.986 83 G CA 0.712 45.777 45.100 -0.059 0.000 0.683 83 G HN 0.462 8.839 8.290 0.146 0.000 0.527 84 W N -2.459 118.850 121.300 0.014 0.000 3.040 84 W HA 0.177 4.854 4.660 0.028 0.000 0.344 84 W C -1.161 175.429 176.519 0.117 0.000 1.201 84 W CA -2.302 55.056 57.345 0.022 0.000 1.119 84 W CB 2.529 31.895 29.460 -0.158 0.000 1.478 84 W HN -0.779 7.532 8.180 0.331 0.068 0.586 85 K N 0.020 120.774 120.400 0.591 0.000 2.180 85 K HA -0.041 4.431 4.320 0.253 0.000 0.251 85 K C 0.757 177.464 176.600 0.177 0.000 1.014 85 K CA 0.170 56.635 56.287 0.297 0.000 0.913 85 K CB 0.378 32.942 32.500 0.106 0.000 1.008 85 K HN 0.035 8.808 8.250 0.871 0.000 0.490 86 S N 1.799 117.584 115.700 0.141 0.000 2.522 86 S HA -0.114 4.595 4.470 0.112 -0.172 0.227 86 S C 1.620 176.233 174.600 0.022 0.000 0.986 86 S CA 1.763 60.054 58.200 0.151 0.000 0.929 86 S CB 0.019 63.371 63.200 0.253 0.000 0.769 86 S HN 0.456 8.851 8.310 0.143 0.000 0.529 87 S N 2.588 118.208 115.700 -0.132 0.000 2.400 87 S HA -0.181 4.184 4.470 -0.175 0.000 0.232 87 S C 0.497 174.925 174.600 -0.287 0.000 1.025 87 S CA 2.651 60.671 58.200 -0.300 0.000 0.993 87 S CB -0.674 62.183 63.200 -0.573 0.000 0.808 87 S HN 0.321 8.512 8.310 -0.137 0.037 0.478 88 W N -1.457 119.768 121.300 -0.125 0.000 3.180 88 W HA -0.033 4.519 4.660 -0.180 0.000 0.254 88 W C -0.903 175.635 176.519 0.033 0.000 1.318 88 W CA -0.896 56.359 57.345 -0.149 0.000 1.608 88 W CB 0.171 29.393 29.460 -0.397 0.000 1.124 88 W HN -0.846 7.251 8.180 -0.102 0.021 0.694 89 D N -0.387 120.104 120.400 0.151 0.000 2.389 89 D HA -0.023 4.692 4.640 -0.166 -0.175 0.263 89 D C -0.455 175.871 176.300 0.042 0.000 1.255 89 D CA 1.180 55.148 54.000 -0.053 0.000 0.914 89 D CB -0.535 40.229 40.800 -0.060 0.000 1.116 89 D HN -0.617 7.639 8.370 0.095 0.171 0.502 90 E N 4.210 124.370 120.200 -0.066 0.000 2.437 90 E HA 0.210 4.766 4.350 0.342 0.000 0.280 90 E C -2.152 174.543 176.600 0.159 0.000 1.044 90 E CA -1.710 54.816 56.400 0.210 0.000 0.826 90 E CB 3.406 33.297 29.700 0.319 0.000 1.358 90 E HN -0.553 7.641 8.360 -0.278 0.000 0.459 91 W N -1.202 120.271 121.300 0.288 0.000 2.516 91 W HA 0.728 5.646 4.660 0.195 -0.141 0.343 91 W C -0.031 176.570 176.519 0.137 0.000 1.094 91 W CA -1.849 55.611 57.345 0.192 0.000 1.250 91 W CB 1.185 30.702 29.460 0.096 0.000 1.308 91 W HN 0.362 8.929 8.180 0.645 0.000 0.588 92 V N -2.634 117.525 119.914 0.409 0.000 2.914 92 V HA 0.407 4.664 4.120 0.228 0.000 0.314 92 V C -0.313 175.989 176.094 0.346 0.000 1.084 92 V CA -2.350 60.130 62.300 0.300 0.000 0.963 92 V CB 3.118 35.084 31.823 0.238 0.000 1.025 92 V HN 0.381 8.844 8.190 0.456 0.000 0.432 93 G N -0.049 108.902 108.800 0.251 0.000 2.507 93 G HA2 0.210 4.503 3.960 0.303 0.000 0.271 93 G HA3 0.210 4.286 3.960 0.193 0.000 0.271 93 G C -0.440 174.709 174.900 0.416 0.000 1.189 93 G CA -0.954 44.321 45.100 0.291 0.000 0.859 93 G HN 0.055 8.449 8.290 0.173 0.000 0.542 94 Y N 1.034 121.524 120.300 0.318 0.000 2.619 94 Y HA -0.052 4.843 4.550 0.293 -0.169 0.308 94 Y C 0.089 176.095 175.900 0.177 0.000 1.192 94 Y CA 0.846 59.129 58.100 0.303 0.000 1.319 94 Y CB -0.084 38.626 38.460 0.416 0.000 1.030 94 Y HN -0.239 8.397 8.280 0.595 0.000 0.517 95 D N -3.012 117.475 120.400 0.145 0.000 2.271 95 D HA -0.094 4.564 4.640 0.030 0.000 0.206 95 D C 1.029 177.337 176.300 0.013 0.000 0.967 95 D CA 1.522 55.553 54.000 0.053 0.000 0.867 95 D CB 0.304 41.139 40.800 0.060 0.000 0.960 95 D HN -0.021 8.334 8.370 0.208 0.140 0.509 96 R N -2.592 117.923 120.500 0.025 0.000 2.164 96 R HA 0.090 4.430 4.340 -0.001 0.000 0.198 96 R C -0.618 175.692 176.300 0.017 0.000 1.028 96 R CA 0.945 57.045 56.100 -0.001 0.000 1.083 96 R CB 2.678 32.941 30.300 -0.060 0.000 1.026 96 R HN -0.192 8.013 8.270 0.083 0.115 0.514 97 I N -1.071 119.523 120.570 0.040 0.000 2.498 97 I HA 0.645 5.017 4.170 0.026 -0.187 0.301 97 I C -1.999 173.978 176.117 -0.234 0.000 0.984 97 I CA -1.912 59.404 61.300 0.026 0.000 1.204 97 I CB 2.518 40.633 38.000 0.192 0.000 1.362 97 I HN -0.135 8.150 8.210 0.125 0.000 0.471 98 R N 3.594 123.976 120.500 -0.196 0.000 2.707 98 R HA 0.358 4.315 4.340 -0.638 0.000 0.272 98 R C -2.044 174.239 176.300 -0.028 0.000 1.011 98 R CA -1.799 54.122 56.100 -0.298 0.000 0.893 98 R CB 5.088 35.175 30.300 -0.355 0.000 1.233 98 R HN 0.666 8.893 8.270 -0.072 0.000 0.464 99 A N 1.330 124.189 122.820 0.063 0.000 2.445 99 A HA 0.049 4.540 4.320 0.092 -0.116 0.242 99 A C -0.827 176.795 177.584 0.063 0.000 1.075 99 A CA -0.273 51.806 52.037 0.069 0.000 0.777 99 A CB 0.899 19.914 19.000 0.025 0.000 1.013 99 A HN 0.183 8.420 8.150 0.145 0.000 0.493 100 Y N 4.158 124.448 120.300 -0.018 0.000 2.713 100 Y HA -0.293 4.241 4.550 -0.027 0.000 0.341 100 Y C -1.534 174.347 175.900 -0.031 0.000 1.167 100 Y CA 2.278 60.365 58.100 -0.022 0.000 1.503 100 Y CB 0.124 38.580 38.460 -0.007 0.000 1.199 100 Y HN -0.030 8.395 8.280 0.241 0.000 0.525 101 N N 3.715 122.228 118.700 -0.313 0.000 2.823 101 N HA 0.008 4.661 4.740 -0.145 0.000 0.251 101 N C -1.079 174.243 175.510 -0.313 0.000 1.392 101 N CA -0.467 52.447 53.050 -0.226 0.000 0.864 101 N CB 2.949 41.368 38.487 -0.114 0.000 1.481 101 N HN -0.658 7.436 8.380 -0.477 0.000 0.508 102 E N 0.873 120.951 120.200 -0.205 0.000 2.160 102 E HA -0.455 3.768 4.350 -0.212 0.000 0.195 102 E C 1.378 177.873 176.600 -0.175 0.000 0.991 102 E CA 3.440 59.732 56.400 -0.180 0.000 0.810 102 E CB -0.089 29.547 29.700 -0.107 0.000 0.742 102 E HN 0.472 8.748 8.360 -0.140 0.000 0.466 103 E N -1.285 118.819 120.200 -0.160 0.000 2.077 103 E HA -0.345 3.927 4.350 -0.131 0.000 0.193 103 E C 2.292 178.779 176.600 -0.188 0.000 0.989 103 E CA 3.349 59.659 56.400 -0.150 0.000 0.800 103 E CB -0.270 29.353 29.700 -0.129 0.000 0.746 103 E HN -0.263 8.241 8.360 -0.151 -0.234 0.452 104 N N -0.882 117.684 118.700 -0.224 0.000 2.244 104 N HA -0.192 4.408 4.740 -0.233 0.000 0.183 104 N C 2.253 177.607 175.510 -0.261 0.000 1.016 104 N CA 2.568 55.471 53.050 -0.246 0.000 0.866 104 N CB -0.493 37.843 38.487 -0.252 0.000 0.980 104 N HN -0.542 7.609 8.380 -0.231 0.090 0.430 105 I N 0.637 121.030 120.570 -0.295 0.000 2.315 105 I HA -0.327 3.705 4.170 -0.230 0.000 0.248 105 I C 1.749 177.763 176.117 -0.172 0.000 1.117 105 I CA 1.022 62.175 61.300 -0.245 0.000 1.404 105 I CB -1.956 35.887 38.000 -0.262 0.000 1.071 105 I HN 0.020 7.951 8.210 -0.334 0.078 0.419 106 A N 0.931 123.653 122.820 -0.163 0.000 1.902 106 A HA -0.398 3.854 4.320 -0.113 0.000 0.217 106 A C 1.738 179.226 177.584 -0.159 0.000 1.181 106 A CA 3.422 55.378 52.037 -0.136 0.000 0.623 106 A CB -0.696 18.232 19.000 -0.119 0.000 0.818 106 A HN 0.254 8.223 8.150 -0.173 0.077 0.443 107 M N -0.878 118.597 119.600 -0.208 0.000 2.065 107 M HA -0.464 3.849 4.480 -0.278 0.000 0.259 107 M C 1.642 177.789 176.300 -0.255 0.000 1.069 107 M CA 3.833 58.962 55.300 -0.285 0.000 1.110 107 M CB -0.131 32.232 32.600 -0.395 0.000 1.328 107 M HN -0.191 7.899 8.290 -0.210 0.074 0.405 108 K N -0.332 119.944 120.400 -0.207 0.000 2.032 108 K HA -0.382 3.846 4.320 -0.154 0.000 0.209 108 K C 2.191 178.729 176.600 -0.103 0.000 1.048 108 K CA 3.501 59.702 56.287 -0.143 0.000 0.927 108 K CB -0.114 32.325 32.500 -0.103 0.000 0.712 108 K HN 0.307 8.251 8.250 -0.211 0.179 0.441 109 K N -1.332 119.011 120.400 -0.096 0.000 2.103 109 K HA -0.284 4.008 4.320 -0.047 0.000 0.204 109 K C 2.655 179.216 176.600 -0.066 0.000 1.052 109 K CA 2.965 59.212 56.287 -0.066 0.000 0.945 109 K CB -0.084 32.378 32.500 -0.063 0.000 0.722 109 K HN 0.153 8.230 8.250 -0.111 0.107 0.443 110 R N -0.759 119.689 120.500 -0.088 0.000 2.083 110 R HA -0.265 4.040 4.340 -0.058 0.000 0.237 110 R C 2.328 178.588 176.300 -0.067 0.000 1.137 110 R CA 2.443 58.497 56.100 -0.077 0.000 0.951 110 R CB -0.543 29.699 30.300 -0.097 0.000 0.851 110 R HN -0.286 7.918 8.270 -0.109 0.000 0.434 111 L N -1.776 119.394 121.223 -0.089 0.000 2.072 111 L HA -0.224 4.095 4.340 -0.035 0.000 0.205 111 L C 2.048 178.904 176.870 -0.023 0.000 1.079 111 L CA 3.045 57.849 54.840 -0.059 0.000 0.752 111 L CB -0.423 41.577 42.059 -0.098 0.000 0.906 111 L HN 0.150 8.302 8.230 -0.131 0.000 0.436 112 A N -2.965 119.839 122.820 -0.027 0.000 2.084 112 A HA -0.388 3.939 4.320 0.011 0.000 0.221 112 A C 1.563 179.143 177.584 -0.006 0.000 1.161 112 A CA 3.080 55.113 52.037 -0.006 0.000 0.653 112 A CB -0.978 18.017 19.000 -0.008 0.000 0.802 112 A HN 0.611 8.623 8.150 -0.049 0.109 0.457 113 N N -3.358 115.334 118.700 -0.014 0.000 2.333 113 N HA -0.052 4.684 4.740 -0.007 0.000 0.183 113 N C 1.309 176.817 175.510 -0.003 0.000 1.030 113 N CA 2.174 55.218 53.050 -0.010 0.000 0.867 113 N CB 0.829 39.306 38.487 -0.017 0.000 1.027 113 N HN -0.619 7.575 8.380 -0.025 0.171 0.435 114 E N -2.394 117.803 120.200 -0.004 0.000 2.208 114 E HA -0.060 4.291 4.350 0.003 0.000 0.193 114 E C 0.552 177.161 176.600 0.015 0.000 0.988 114 E CA 1.744 58.146 56.400 0.004 0.000 0.828 114 E CB 0.630 30.332 29.700 0.004 0.000 0.763 114 E HN -0.201 8.152 8.360 -0.013 0.000 0.478 115 A N -3.385 119.447 122.820 0.021 0.000 2.671 115 A HA 0.219 4.559 4.320 0.034 0.000 0.265 115 A C -0.516 177.092 177.584 0.040 0.000 1.148 115 A CA -0.555 51.503 52.037 0.035 0.000 0.977 115 A CB 1.464 20.493 19.000 0.048 0.000 1.242 115 A HN 0.280 8.408 8.150 0.014 0.031 0.591 116 G N -0.087 108.731 108.800 0.029 0.000 2.789 116 G HA2 -0.098 3.887 3.960 0.042 0.000 0.281 116 G HA3 -0.098 4.033 3.960 0.017 -0.160 0.281 116 G C -0.881 174.032 174.900 0.022 0.000 0.708 116 G CA 0.711 45.827 45.100 0.028 0.000 2.067 116 G HN 0.000 8.302 8.290 0.019 0.000 0.554 117 S N 2.343 118.061 115.700 0.031 0.000 2.618 117 S HA 0.255 4.730 4.470 0.009 0.000 0.277 117 S C -0.291 174.325 174.600 0.027 0.000 1.138 117 S CA -1.002 57.211 58.200 0.021 0.000 0.844 117 S CB 3.327 66.540 63.200 0.022 0.000 1.127 117 S HN -0.537 7.774 8.310 0.048 0.027 0.474 118 T N -2.632 111.927 114.554 0.008 0.000 2.995 118 T HA -0.062 4.284 4.350 -0.007 0.000 0.269 118 T C 0.898 175.606 174.700 0.012 0.000 1.091 118 T CA 0.344 62.442 62.100 -0.003 0.000 1.128 118 T CB 0.255 69.106 68.868 -0.027 0.000 0.891 118 T HN 0.067 8.308 8.240 0.001 0.000 0.492 119 G N 0.560 109.372 108.800 0.019 0.000 2.166 119 G HA2 -0.317 3.663 3.960 0.033 0.000 0.260 119 G HA3 -0.317 3.748 3.960 0.035 -0.083 0.260 119 G C 0.051 174.945 174.900 -0.010 0.000 0.986 119 G CA 0.442 45.555 45.100 0.022 0.000 0.683 119 G HN 0.208 8.473 8.290 0.020 0.038 0.527 120 S N 2.584 118.267 115.700 -0.028 0.000 3.870 120 S HA -0.173 4.224 4.470 -0.122 0.000 0.198 120 S C -1.139 173.475 174.600 0.023 0.000 1.336 120 S CA 0.574 58.749 58.200 -0.042 0.000 1.049 120 S CB -0.947 62.231 63.200 -0.037 0.000 1.412 120 S HN -0.344 7.897 8.310 -0.017 0.058 0.448 121 A N 2.356 125.208 122.820 0.054 0.000 2.556 121 A HA 0.524 4.887 4.320 0.071 0.000 0.294 121 A C -2.594 175.054 177.584 0.107 0.000 1.091 121 A CA -1.880 50.201 52.037 0.073 0.000 0.704 121 A CB 0.446 19.476 19.000 0.049 0.000 1.300 121 A HN -0.091 8.025 8.150 0.051 0.064 0.406 122 P HA -0.113 4.371 4.420 0.108 0.000 0.250 122 P C -1.269 176.075 177.300 0.073 0.000 1.239 122 P CA 1.369 64.519 63.100 0.084 0.000 0.756 122 P CB -0.506 31.226 31.700 0.054 0.000 1.013 123 A N -5.522 117.342 122.820 0.073 0.000 2.585 123 A HA 0.291 4.645 4.320 0.057 0.000 0.266 123 A C -0.004 177.621 177.584 0.069 0.000 1.178 123 A CA -0.310 51.764 52.037 0.061 0.000 0.966 123 A CB 0.939 19.967 19.000 0.046 0.000 1.170 123 A HN -0.806 7.248 8.150 0.079 0.144 0.558 124 T N -1.815 112.793 114.554 0.089 0.000 11.216 124 T HA -0.588 3.829 4.350 0.112 0.000 0.398 124 T C 0.668 175.408 174.700 0.066 0.000 1.598 124 T CA 2.674 64.829 62.100 0.092 0.000 2.576 124 T CB -0.696 68.228 68.868 0.095 0.000 2.740 124 T HN 0.348 8.652 8.240 0.107 0.000 0.942 125 G N 2.478 111.312 108.800 0.056 0.000 4.148 125 G HA2 -0.380 3.606 3.960 0.043 0.000 0.221 125 G HA3 -0.380 3.609 3.960 0.048 0.000 0.221 125 G C -0.351 174.580 174.900 0.053 0.000 1.373 125 G CA 0.674 45.803 45.100 0.049 0.000 0.940 125 G HN 0.024 8.231 8.290 0.055 0.116 0.610 126 G N -0.046 108.793 108.800 0.064 0.000 4.657 126 G HA2 -0.023 3.973 3.960 0.061 0.000 0.224 126 G HA3 -0.023 3.980 3.960 0.072 0.000 0.224 126 G C -1.673 173.291 174.900 0.107 0.000 1.018 126 G CA 0.326 45.470 45.100 0.073 0.000 1.236 126 G HN -0.271 7.998 8.290 0.067 0.061 0.677 130 P HA 0.176 4.770 4.420 0.291 0.000 0.245 130 P C -0.133 177.399 177.300 0.386 0.000 1.203 130 P CA 0.410 63.693 63.100 0.305 0.000 0.792 130 P CB 0.582 32.291 31.700 0.015 0.000 0.997 131 H N -0.473 118.689 119.070 0.153 0.000 2.400 131 H HA -0.187 4.412 4.556 0.072 0.000 0.295 131 H C -0.167 175.190 175.328 0.048 0.000 1.118 131 H CA 1.290 57.394 56.048 0.093 0.000 1.256 131 H CB -0.391 29.424 29.762 0.087 0.000 1.365 131 H HN 0.381 8.898 8.280 0.488 0.056 0.502 132 R N -2.494 117.867 120.500 -0.232 0.000 2.629 132 R HA 0.109 4.261 4.340 -0.314 0.000 0.266 132 R C -2.437 173.846 176.300 -0.027 0.000 1.051 132 R CA -0.299 55.630 56.100 -0.286 0.000 0.895 132 R CB 2.559 32.607 30.300 -0.419 0.000 1.246 132 R HN -0.704 7.571 8.270 0.024 0.010 0.459 133 Y N -4.418 115.837 120.300 -0.075 0.000 2.713 133 Y HA 0.393 4.931 4.550 -0.020 0.000 0.335 133 Y C -2.693 173.186 175.900 -0.034 0.000 1.222 133 Y CA -0.731 57.350 58.100 -0.031 0.000 1.061 133 Y CB 1.233 39.691 38.460 -0.003 0.000 1.314 133 Y HN -0.268 7.686 8.280 -0.543 0.000 0.453 134 R N 0.000 120.600 120.500 0.167 0.000 2.786 134 R HA 0.000 4.373 4.340 0.054 0.000 0.208 134 R CA 0.000 56.152 56.100 0.087 0.000 0.921 134 R CB 0.000 30.306 30.300 0.009 0.000 0.687 134 R HN 0.000 8.408 8.270 0.230 0.000 0.535