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 3b86_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTMEQFLTSL DMIRSGCAPK FKLKTEDLDR LRVGDFNFPP SQDLMcYTKC DATA SEQUENCE VSLMAGSVNK KGEFNAPKAL AQLPHLVPPE MMEMSRKSVE AcRDTHKQFK DATA SEQUENCE EScERVYQTA KcFSENADGQ FMWP 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 4.480 4.480 0.000 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.621 32.600 0.035 0.000 1.302 2 T N -1.063 113.502 114.554 0.019 0.000 2.816 2 T HA 0.469 4.818 4.350 -0.002 0.000 0.282 2 T C 0.702 175.435 174.700 0.055 0.000 0.993 2 T CA -0.326 61.786 62.100 0.020 0.000 0.994 2 T CB 1.034 69.913 68.868 0.019 0.000 1.025 2 T HN 0.871 9.111 8.240 0.000 0.000 0.529 3 M N 0.240 119.867 119.600 0.046 0.000 2.117 3 M HA -0.009 4.470 4.480 -0.002 0.000 0.262 3 M C 2.228 178.604 176.300 0.126 0.000 1.065 3 M CA 1.760 57.114 55.300 0.090 0.000 1.114 3 M CB -1.078 31.553 32.600 0.051 0.000 1.361 3 M HN 0.907 9.197 8.290 0.000 0.000 0.408 4 E N -0.694 119.548 120.200 0.071 0.000 2.085 4 E HA -0.271 4.078 4.350 -0.002 0.000 0.194 4 E C 2.033 178.660 176.600 0.045 0.000 0.994 4 E CA 1.671 58.100 56.400 0.049 0.000 0.801 4 E CB -0.092 29.625 29.700 0.028 0.000 0.743 4 E HN 0.706 9.066 8.360 0.000 0.000 0.453 5 Q N -0.639 119.195 119.800 0.057 0.000 2.079 5 Q HA -0.153 4.186 4.340 -0.002 0.000 0.200 5 Q C 1.954 177.992 176.000 0.063 0.000 0.974 5 Q CA 1.366 57.197 55.803 0.047 0.000 0.840 5 Q CB -0.189 28.578 28.738 0.048 0.000 0.898 5 Q HN 0.313 8.583 8.270 0.000 0.000 0.430 6 F N 1.121 121.051 119.950 -0.033 0.000 2.075 6 F HA -0.208 4.318 4.527 -0.001 0.000 0.297 6 F C 1.671 177.442 175.800 -0.048 0.000 1.113 6 F CA 1.367 59.340 58.000 -0.046 0.000 1.218 6 F CB -0.222 38.748 39.000 -0.050 0.000 0.984 6 F HN -0.034 8.266 8.300 0.000 0.000 0.472 7 L N -0.532 120.619 121.223 -0.119 0.000 2.083 7 L HA -0.233 4.106 4.340 -0.002 0.000 0.209 7 L C 2.311 179.054 176.870 -0.211 0.000 1.083 7 L CA 1.791 56.506 54.840 -0.210 0.000 0.752 7 L CB -1.141 40.904 42.059 -0.023 0.000 0.899 7 L HN 0.163 8.393 8.230 0.000 0.000 0.433 8 T N -1.068 113.407 114.554 -0.132 0.000 2.857 8 T HA -0.134 4.215 4.350 -0.002 0.000 0.266 8 T C 2.149 176.766 174.700 -0.139 0.000 1.048 8 T CA 1.346 63.384 62.100 -0.104 0.000 1.139 8 T CB -0.138 68.699 68.868 -0.052 0.000 0.874 8 T HN 0.555 8.795 8.240 0.000 0.000 0.455 9 S N 2.326 117.918 115.700 -0.180 0.000 2.383 9 S HA -0.097 4.372 4.470 -0.002 0.000 0.229 9 S C 2.082 176.536 174.600 -0.243 0.000 1.030 9 S CA 0.950 59.040 58.200 -0.184 0.000 1.002 9 S CB -0.994 62.108 63.200 -0.163 0.000 0.829 9 S HN 0.471 8.781 8.310 0.000 0.000 0.467 10 L N 1.516 122.516 121.223 -0.372 0.000 2.013 10 L HA -0.183 4.156 4.340 -0.002 0.000 0.212 10 L C 2.541 179.308 176.870 -0.172 0.000 1.073 10 L CA 1.906 56.545 54.840 -0.335 0.000 0.753 10 L CB -0.900 40.925 42.059 -0.390 0.000 0.890 10 L HN 0.298 8.528 8.230 0.000 0.000 0.432 11 D N -0.464 119.860 120.400 -0.127 0.000 2.144 11 D HA -0.142 4.497 4.640 -0.002 0.000 0.200 11 D C 2.368 178.642 176.300 -0.042 0.000 0.978 11 D CA 1.206 55.169 54.000 -0.062 0.000 0.833 11 D CB -0.082 40.687 40.800 -0.051 0.000 0.961 11 D HN 0.328 8.698 8.370 0.000 0.000 0.470 12 M N 0.003 119.566 119.600 -0.061 0.000 2.099 12 M HA -0.088 4.391 4.480 -0.002 0.000 0.262 12 M C 2.280 178.559 176.300 -0.035 0.000 1.067 12 M CA 1.052 56.327 55.300 -0.041 0.000 1.124 12 M CB -0.193 32.380 32.600 -0.046 0.000 1.353 12 M HN -0.021 8.269 8.290 0.000 0.000 0.410 13 I N -0.321 120.208 120.570 -0.068 0.000 2.179 13 I HA -0.326 3.843 4.170 -0.002 0.000 0.242 13 I C 2.696 178.806 176.117 -0.010 0.000 1.088 13 I CA 1.397 62.653 61.300 -0.073 0.000 1.357 13 I CB -0.572 37.333 38.000 -0.159 0.000 1.051 13 I HN 0.304 8.514 8.210 0.000 0.000 0.409 14 R N 0.991 121.510 120.500 0.031 0.000 2.096 14 R HA -0.193 4.146 4.340 -0.002 0.000 0.240 14 R C 2.335 178.738 176.300 0.171 0.000 1.139 14 R CA 2.138 58.348 56.100 0.184 0.000 0.952 14 R CB -0.261 30.141 30.300 0.170 0.000 0.854 14 R HN 0.238 8.508 8.270 0.000 0.000 0.436 15 S N -0.592 115.158 115.700 0.084 0.000 2.440 15 S HA -0.106 4.363 4.470 -0.002 0.000 0.238 15 S C 1.546 176.189 174.600 0.072 0.000 1.010 15 S CA 1.208 59.447 58.200 0.066 0.000 0.972 15 S CB -0.044 63.173 63.200 0.029 0.000 0.774 15 S HN 0.686 8.996 8.310 0.000 0.000 0.501 16 G N -1.316 107.527 108.800 0.073 0.000 3.088 16 G HA2 0.105 4.064 3.960 -0.002 0.000 0.217 16 G HA3 0.105 4.064 3.960 -0.002 0.000 0.217 16 G C 0.896 175.858 174.900 0.103 0.000 1.159 16 G CA 0.356 45.494 45.100 0.063 0.000 0.760 16 G HN 0.553 8.843 8.290 0.000 0.000 0.550 17 C N -0.840 118.574 119.300 0.190 0.000 2.544 17 C HA 0.487 4.946 4.460 -0.002 0.000 0.475 17 C C 3.149 178.450 174.990 0.518 0.000 1.360 17 C CA 0.609 59.827 59.018 0.333 0.000 2.555 17 C CB -0.112 27.798 27.740 0.284 0.000 3.012 17 C HN 0.447 8.677 8.230 0.000 0.000 0.552 18 A N 2.444 125.562 122.820 0.496 0.000 1.903 18 A HA -0.161 4.158 4.320 -0.002 0.000 0.219 18 A C -0.184 177.533 177.584 0.221 0.000 1.191 18 A CA 2.353 54.591 52.037 0.335 0.000 0.638 18 A CB -2.020 17.058 19.000 0.130 0.000 0.823 18 A HN 0.494 8.644 8.150 0.000 0.000 0.451 19 P HA -0.134 4.286 4.420 0.000 0.000 0.223 19 P C 0.866 178.144 177.300 -0.036 0.000 1.144 19 P CA 1.264 64.388 63.100 0.040 0.000 0.783 19 P CB -0.063 31.650 31.700 0.022 0.000 0.771 20 K N -1.983 118.343 120.400 -0.122 0.000 2.432 20 K HA 0.065 4.384 4.320 -0.002 0.000 0.196 20 K C 0.254 176.421 176.600 -0.722 0.000 1.038 20 K CA 0.574 56.572 56.287 -0.482 0.000 0.986 20 K CB -0.032 32.006 32.500 -0.770 0.000 0.782 20 K HN 0.232 8.482 8.250 0.000 0.000 0.485 21 F N 0.386 120.380 119.950 0.073 0.000 2.640 21 F HA 0.352 4.878 4.527 -0.002 0.000 0.324 21 F C -0.180 175.632 175.800 0.021 0.000 1.077 21 F CA -1.299 56.736 58.000 0.057 0.000 0.965 21 F CB 1.205 40.261 39.000 0.093 0.000 1.351 21 F HN -0.480 7.820 8.300 0.000 0.000 0.487 22 K N 2.554 123.084 120.400 0.217 0.000 2.266 22 K HA 0.597 4.916 4.320 -0.002 0.000 0.274 22 K C -1.329 175.319 176.600 0.080 0.000 1.090 22 K CA -0.135 56.214 56.287 0.104 0.000 0.925 22 K CB 0.659 33.202 32.500 0.072 0.000 1.225 22 K HN 0.428 8.678 8.250 0.000 0.000 0.458 23 L N 2.722 123.967 121.223 0.038 0.000 2.370 23 L HA 0.465 4.804 4.340 -0.002 0.000 0.266 23 L C -0.372 176.475 176.870 -0.038 0.000 1.002 23 L CA -1.332 53.494 54.840 -0.022 0.000 0.818 23 L CB 1.607 43.608 42.059 -0.097 0.000 1.325 23 L HN 0.249 8.479 8.230 0.000 0.000 0.418 24 K N 0.915 121.285 120.400 -0.048 0.000 2.227 24 K HA 0.288 4.607 4.320 -0.002 0.000 0.280 24 K C 0.740 177.294 176.600 -0.075 0.000 1.041 24 K CA -0.398 55.857 56.287 -0.054 0.000 0.905 24 K CB 1.408 33.876 32.500 -0.054 0.000 1.068 24 K HN 0.561 8.810 8.250 0.000 0.000 0.470 25 T N 1.369 115.882 114.554 -0.068 0.000 2.737 25 T HA -0.206 4.143 4.350 -0.002 0.000 0.269 25 T C 1.557 176.207 174.700 -0.083 0.000 1.040 25 T CA 1.631 63.690 62.100 -0.069 0.000 1.142 25 T CB 0.076 68.913 68.868 -0.052 0.000 0.861 25 T HN 0.658 8.898 8.240 0.000 0.000 0.456 26 E N 0.647 120.785 120.200 -0.103 0.000 2.077 26 E HA -0.209 4.140 4.350 -0.002 0.000 0.193 26 E C 1.625 178.098 176.600 -0.211 0.000 0.989 26 E CA 1.429 57.742 56.400 -0.146 0.000 0.800 26 E CB -0.049 29.552 29.700 -0.165 0.000 0.746 26 E HN 0.401 8.761 8.360 0.000 0.000 0.452 27 D N 0.481 120.757 120.400 -0.206 0.000 2.117 27 D HA -0.136 4.503 4.640 -0.002 0.000 0.198 27 D C 2.100 178.393 176.300 -0.012 0.000 0.982 27 D CA 0.772 54.664 54.000 -0.179 0.000 0.828 27 D CB -0.231 40.589 40.800 0.034 0.000 0.967 27 D HN 0.251 8.621 8.370 0.000 0.000 0.464 28 L N 0.706 121.899 121.223 -0.049 0.000 2.056 28 L HA -0.148 4.191 4.340 -0.002 0.000 0.207 28 L C 1.896 178.774 176.870 0.014 0.000 1.078 28 L CA 0.973 55.798 54.840 -0.025 0.000 0.749 28 L CB -0.322 41.681 42.059 -0.095 0.000 0.901 28 L HN -0.076 8.154 8.230 0.000 0.000 0.433 29 D N 0.167 120.552 120.400 -0.026 0.000 2.123 29 D HA -0.173 4.466 4.640 -0.002 0.000 0.196 29 D C 2.345 178.648 176.300 0.005 0.000 0.992 29 D CA 1.215 55.207 54.000 -0.014 0.000 0.833 29 D CB -0.129 40.646 40.800 -0.043 0.000 0.954 29 D HN 0.264 8.634 8.370 0.000 0.000 0.455 30 R N 0.063 120.544 120.500 -0.032 0.000 2.075 30 R HA 0.018 4.357 4.340 -0.002 0.000 0.232 30 R C 2.570 178.927 176.300 0.094 0.000 1.126 30 R CA 0.573 56.681 56.100 0.013 0.000 0.963 30 R CB -0.317 29.922 30.300 -0.102 0.000 0.858 30 R HN 0.238 8.508 8.270 0.000 0.000 0.435 31 L N 0.201 121.459 121.223 0.059 0.000 2.056 31 L HA -0.121 4.218 4.340 -0.002 0.000 0.207 31 L C 2.579 179.587 176.870 0.230 0.000 1.078 31 L CA 1.012 55.822 54.840 -0.051 0.000 0.749 31 L CB -0.447 41.519 42.059 -0.155 0.000 0.901 31 L HN 0.077 8.307 8.230 0.000 0.000 0.433 32 R N 1.115 121.736 120.500 0.202 0.000 2.170 32 R HA -0.147 4.192 4.340 -0.002 0.000 0.242 32 R C 1.635 178.035 176.300 0.166 0.000 1.145 32 R CA 1.764 57.971 56.100 0.179 0.000 0.984 32 R CB -0.609 29.750 30.300 0.098 0.000 0.869 32 R HN 0.422 8.692 8.270 0.000 0.000 0.455 33 V N -3.526 116.492 119.914 0.174 0.000 3.444 33 V HA 0.458 4.577 4.120 -0.002 0.000 0.308 33 V C 0.980 177.237 176.094 0.273 0.000 1.371 33 V CA 0.236 62.643 62.300 0.178 0.000 1.141 33 V CB -0.151 31.745 31.823 0.122 0.000 1.037 33 V HN 0.335 8.525 8.190 0.000 0.000 0.433 34 G N 0.919 109.966 108.800 0.412 0.000 2.160 34 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.251 34 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.251 34 G C -0.118 175.108 174.900 0.543 0.000 1.008 34 G CA 0.453 45.944 45.100 0.651 0.000 0.724 34 G HN 0.746 9.036 8.290 0.000 0.000 0.514 35 D N -0.492 120.138 120.400 0.384 0.000 2.485 35 D HA 0.530 5.169 4.640 -0.002 0.000 0.221 35 D C 0.650 177.141 176.300 0.318 0.000 1.112 35 D CA -0.990 53.201 54.000 0.317 0.000 0.911 35 D CB -0.230 40.700 40.800 0.215 0.000 1.019 35 D HN 0.031 8.401 8.370 0.000 0.000 0.516 36 F N 1.381 121.399 119.950 0.113 0.000 2.693 36 F HA 0.197 4.723 4.527 -0.002 0.000 0.303 36 F C 1.238 177.006 175.800 -0.053 0.000 1.097 36 F CA -0.381 57.592 58.000 -0.045 0.000 1.330 36 F CB 0.044 38.909 39.000 -0.226 0.000 1.067 36 F HN 0.251 8.551 8.300 0.000 0.000 0.565 37 N N 2.025 120.875 118.700 0.251 0.000 3.115 37 N HA 0.070 4.809 4.740 -0.002 0.000 0.305 37 N C -0.809 174.873 175.510 0.287 0.000 1.305 37 N CA 0.399 53.570 53.050 0.201 0.000 1.154 37 N CB -0.579 38.011 38.487 0.172 0.000 1.454 37 N HN 0.285 8.665 8.380 0.000 0.000 0.551 38 F N -2.259 117.731 119.950 0.067 0.000 2.665 38 F HA 0.529 5.055 4.527 -0.002 0.000 0.308 38 F C -3.182 172.630 175.800 0.019 0.000 1.112 38 F CA -2.591 55.424 58.000 0.026 0.000 0.972 38 F CB 0.740 39.737 39.000 -0.004 0.000 1.295 38 F HN -0.212 8.088 8.300 0.000 0.000 0.440 39 P HA 0.267 4.687 4.420 0.000 0.000 0.271 39 P C -2.566 174.631 177.300 -0.170 0.000 1.233 39 P CA -0.673 62.379 63.100 -0.080 0.000 0.764 39 P CB 0.380 32.081 31.700 0.003 0.000 0.825 40 P HA 0.139 4.559 4.420 0.000 0.000 0.286 40 P C -0.334 176.801 177.300 -0.276 0.000 1.261 40 P CA -0.397 62.432 63.100 -0.452 0.000 0.821 40 P CB 0.999 32.121 31.700 -0.962 0.000 1.013 41 S N 1.002 116.600 115.700 -0.171 0.000 2.624 41 S HA 0.066 4.535 4.470 -0.002 0.000 0.263 41 S C 1.368 175.874 174.600 -0.156 0.000 1.287 41 S CA -0.172 57.959 58.200 -0.115 0.000 0.990 41 S CB 0.766 63.936 63.200 -0.051 0.000 0.950 41 S HN 0.413 8.723 8.310 0.000 0.000 0.561 42 Q N 0.624 120.366 119.800 -0.096 0.000 2.124 42 Q HA -0.109 4.230 4.340 -0.002 0.000 0.202 42 Q C 1.224 177.178 176.000 -0.077 0.000 0.977 42 Q CA 2.269 58.024 55.803 -0.080 0.000 0.850 42 Q CB -0.702 28.024 28.738 -0.021 0.000 0.901 42 Q HN 0.883 9.153 8.270 0.000 0.000 0.429 43 D N -0.683 119.694 120.400 -0.038 0.000 2.104 43 D HA -0.172 4.467 4.640 -0.002 0.000 0.194 43 D C 1.591 177.744 176.300 -0.245 0.000 0.994 43 D CA 1.132 55.108 54.000 -0.040 0.000 0.830 43 D CB -0.221 40.633 40.800 0.090 0.000 0.959 43 D HN 0.211 8.581 8.370 0.000 0.000 0.452 44 L N 0.147 121.274 121.223 -0.160 0.000 2.042 44 L HA -0.150 4.189 4.340 -0.002 0.000 0.210 44 L C 2.050 178.844 176.870 -0.126 0.000 1.076 44 L CA 1.617 56.378 54.840 -0.133 0.000 0.749 44 L CB -0.337 41.645 42.059 -0.128 0.000 0.893 44 L HN 0.113 8.343 8.230 0.000 0.000 0.432 45 M N -2.258 117.205 119.600 -0.229 0.000 2.132 45 M HA -0.254 4.225 4.480 -0.002 0.000 0.263 45 M C 2.369 178.603 176.300 -0.109 0.000 1.065 45 M CA 1.768 56.962 55.300 -0.177 0.000 1.122 45 M CB -0.801 31.651 32.600 -0.247 0.000 1.365 45 M HN 0.362 8.652 8.290 0.000 0.000 0.411 46 c N -0.720 117.757 118.600 -0.205 0.000 2.432 46 c HA -0.151 4.418 4.570 -0.002 0.000 0.280 46 c C 2.668 176.440 174.090 -0.529 0.000 1.353 46 c CA 0.255 56.447 56.329 -0.229 0.000 1.766 46 c CB -1.235 41.254 42.510 -0.035 0.000 1.924 46 c HN 0.549 8.779 8.230 0.000 0.000 0.509 47 Y N 2.903 122.598 120.300 -1.007 0.000 2.165 47 Y HA -0.247 4.302 4.550 -0.001 0.000 0.286 47 Y C 2.732 178.627 175.900 -0.009 0.000 1.155 47 Y CA 2.407 60.106 58.100 -0.668 0.000 1.164 47 Y CB -0.748 37.451 38.460 -0.436 0.000 0.978 47 Y HN 0.430 8.710 8.280 0.000 0.000 0.513 48 T N -1.608 112.946 114.554 -0.001 0.000 2.867 48 T HA -0.209 4.140 4.350 -0.002 0.000 0.268 48 T C 1.975 176.817 174.700 0.237 0.000 1.057 48 T CA 1.583 63.822 62.100 0.231 0.000 1.136 48 T CB -0.498 68.455 68.868 0.142 0.000 0.874 48 T HN 0.438 8.678 8.240 0.000 0.000 0.466 49 K N 0.085 120.550 120.400 0.107 0.000 2.026 49 K HA -0.118 4.201 4.320 -0.002 0.000 0.208 49 K C 2.678 179.352 176.600 0.123 0.000 1.048 49 K CA 1.466 57.828 56.287 0.124 0.000 0.929 49 K CB -0.803 31.757 32.500 0.100 0.000 0.713 49 K HN 0.460 8.710 8.250 0.000 0.000 0.439 50 C N 0.635 119.998 119.300 0.105 0.000 2.413 50 C HA -0.084 4.375 4.460 -0.002 0.000 0.276 50 C C 2.548 177.556 174.990 0.030 0.000 1.248 50 C CA 0.950 60.043 59.018 0.125 0.000 1.742 50 C CB -0.751 27.160 27.740 0.285 0.000 2.017 50 C HN 0.405 8.635 8.230 0.000 0.000 0.481 51 V N 0.797 120.670 119.914 -0.069 0.000 2.295 51 V HA -0.172 3.947 4.120 -0.002 0.000 0.246 51 V C 2.674 178.742 176.094 -0.043 0.000 1.049 51 V CA 2.585 64.797 62.300 -0.147 0.000 1.024 51 V CB -0.780 30.847 31.823 -0.327 0.000 0.648 51 V HN 0.636 8.826 8.190 0.000 0.000 0.447 52 S N -0.227 115.545 115.700 0.120 0.000 2.402 52 S HA -0.042 4.427 4.470 -0.002 0.000 0.229 52 S C 1.874 176.547 174.600 0.121 0.000 1.021 52 S CA 1.153 59.463 58.200 0.184 0.000 0.974 52 S CB -0.280 63.112 63.200 0.321 0.000 0.800 52 S HN 0.446 8.756 8.310 0.000 0.000 0.484 53 L N 0.822 122.102 121.223 0.094 0.000 2.093 53 L HA -0.043 4.296 4.340 -0.002 0.000 0.208 53 L C 2.531 179.425 176.870 0.039 0.000 1.085 53 L CA 1.085 55.966 54.840 0.068 0.000 0.755 53 L CB -0.360 41.742 42.059 0.071 0.000 0.904 53 L HN 0.362 8.592 8.230 0.000 0.000 0.435 54 M N -0.608 119.005 119.600 0.021 0.000 2.159 54 M HA -0.188 4.291 4.480 -0.002 0.000 0.263 54 M C 2.258 178.555 176.300 -0.004 0.000 1.063 54 M CA 1.904 57.203 55.300 -0.001 0.000 1.110 54 M CB -0.061 32.525 32.600 -0.024 0.000 1.374 54 M HN 0.272 8.562 8.290 0.000 0.000 0.411 55 A N -0.455 122.366 122.820 0.002 0.000 2.015 55 A HA 0.138 4.457 4.320 -0.002 0.000 0.219 55 A C 1.778 179.378 177.584 0.027 0.000 1.163 55 A CA 1.296 53.343 52.037 0.016 0.000 0.646 55 A CB -1.033 17.987 19.000 0.034 0.000 0.806 55 A HN 0.799 8.949 8.150 0.000 0.000 0.448 56 G N -1.021 107.798 108.800 0.032 0.000 2.159 56 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.256 56 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.256 56 G C 1.134 176.044 174.900 0.016 0.000 0.977 56 G CA 1.276 46.386 45.100 0.017 0.000 0.652 56 G HN 1.461 9.751 8.290 0.000 0.000 0.531 57 S N -1.259 114.482 115.700 0.068 0.000 2.481 57 S HA 0.399 4.868 4.470 -0.002 0.000 0.231 57 S C 1.066 175.692 174.600 0.043 0.000 0.996 57 S CA 1.279 59.520 58.200 0.068 0.000 0.942 57 S CB 0.033 63.413 63.200 0.301 0.000 0.768 57 S HN 1.988 10.297 8.310 0.000 0.000 0.520 58 V N 0.060 120.030 119.914 0.093 0.000 3.040 58 V HA 0.752 4.871 4.120 -0.002 0.000 0.312 58 V C -0.789 175.327 176.094 0.036 0.000 1.115 58 V CA -1.257 61.087 62.300 0.074 0.000 0.998 58 V CB 1.611 33.524 31.823 0.150 0.000 1.042 58 V HN 0.370 8.560 8.190 0.000 0.000 0.433 59 N N 1.117 119.828 118.700 0.018 0.000 2.538 59 N HA 0.390 5.129 4.740 -0.002 0.000 0.292 59 N C 0.325 175.860 175.510 0.042 0.000 1.262 59 N CA -0.687 52.376 53.050 0.022 0.000 0.976 59 N CB 0.457 38.949 38.487 0.008 0.000 1.161 59 N HN 0.702 9.082 8.380 0.000 0.000 0.598 60 K N -0.705 119.720 120.400 0.041 0.000 2.442 60 K HA 0.026 4.345 4.320 -0.002 0.000 0.198 60 K C 0.650 177.284 176.600 0.058 0.000 1.042 60 K CA 0.828 57.146 56.287 0.052 0.000 0.958 60 K CB -0.045 32.483 32.500 0.046 0.000 0.766 60 K HN 0.470 8.720 8.250 0.000 0.000 0.474 61 K N -0.437 119.995 120.400 0.053 0.000 2.444 61 K HA 0.047 4.366 4.320 -0.002 0.000 0.193 61 K C 0.744 177.389 176.600 0.075 0.000 1.024 61 K CA 0.445 56.770 56.287 0.062 0.000 1.077 61 K CB 0.656 33.191 32.500 0.059 0.000 0.833 61 K HN 0.256 8.506 8.250 0.000 0.000 0.517 62 G N 2.253 111.095 108.800 0.070 0.000 2.160 62 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.251 62 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.251 62 G C -0.566 174.369 174.900 0.058 0.000 1.008 62 G CA -0.014 45.133 45.100 0.080 0.000 0.724 62 G HN 0.413 8.703 8.290 0.000 0.000 0.514 63 E N -0.241 119.962 120.200 0.004 0.000 2.129 63 E HA 0.395 4.744 4.350 -0.002 0.000 0.283 63 E C -0.033 176.408 176.600 -0.264 0.000 1.080 63 E CA -0.853 55.446 56.400 -0.168 0.000 0.867 63 E CB 0.601 30.268 29.700 -0.056 0.000 1.056 63 E HN 0.268 8.628 8.360 0.000 0.000 0.404 64 F N 4.160 123.693 119.950 -0.695 0.000 2.506 64 F HA 0.081 4.607 4.527 -0.002 0.000 0.371 64 F C 0.255 175.910 175.800 -0.241 0.000 1.078 64 F CA -0.497 57.298 58.000 -0.341 0.000 1.195 64 F CB 0.325 39.219 39.000 -0.176 0.000 1.099 64 F HN 0.270 8.570 8.300 0.000 0.000 0.548 65 N N 5.369 123.643 118.700 -0.710 0.000 2.678 65 N HA 0.311 5.050 4.740 -0.002 0.000 0.231 65 N C 0.566 175.622 175.510 -0.757 0.000 1.038 65 N CA 0.303 53.035 53.050 -0.531 0.000 0.932 65 N CB 1.037 39.353 38.487 -0.286 0.000 1.176 65 N HN 0.758 9.138 8.380 0.000 0.000 0.511 66 A N 5.444 127.896 122.820 -0.613 0.000 1.865 66 A HA -0.043 4.276 4.320 -0.002 0.000 0.217 66 A C -0.519 176.965 177.584 -0.166 0.000 1.191 66 A CA 1.359 53.190 52.037 -0.345 0.000 0.623 66 A CB -1.255 17.752 19.000 0.013 0.000 0.826 66 A HN 0.542 8.692 8.150 0.000 0.000 0.444 67 P HA -0.171 4.249 4.420 0.000 0.000 0.215 67 P C 1.569 178.825 177.300 -0.073 0.000 1.153 67 P CA 1.699 64.761 63.100 -0.064 0.000 0.853 67 P CB -0.031 31.641 31.700 -0.046 0.000 0.788 68 K N -0.449 119.883 120.400 -0.113 0.000 2.103 68 K HA -0.065 4.254 4.320 -0.002 0.000 0.204 68 K C 1.983 178.535 176.600 -0.079 0.000 1.052 68 K CA 1.161 57.394 56.287 -0.091 0.000 0.945 68 K CB -0.507 31.934 32.500 -0.099 0.000 0.722 68 K HN -0.053 8.197 8.250 0.000 0.000 0.443 69 A N 1.581 124.320 122.820 -0.135 0.000 1.865 69 A HA -0.169 4.150 4.320 -0.002 0.000 0.217 69 A C 2.102 179.693 177.584 0.010 0.000 1.191 69 A CA 1.435 53.443 52.037 -0.049 0.000 0.623 69 A CB -0.761 18.205 19.000 -0.055 0.000 0.826 69 A HN 0.303 8.453 8.150 0.000 0.000 0.444 70 L N -0.790 120.435 121.223 0.003 0.000 2.079 70 L HA -0.234 4.105 4.340 -0.002 0.000 0.210 70 L C 3.067 179.949 176.870 0.020 0.000 1.081 70 L CA 1.145 55.996 54.840 0.019 0.000 0.752 70 L CB -0.561 41.509 42.059 0.018 0.000 0.896 70 L HN 0.459 8.689 8.230 0.000 0.000 0.433 71 A N -0.972 121.856 122.820 0.013 0.000 1.930 71 A HA -0.184 4.135 4.320 -0.002 0.000 0.217 71 A C 2.271 179.902 177.584 0.078 0.000 1.175 71 A CA 1.174 53.230 52.037 0.032 0.000 0.627 71 A CB -0.287 18.718 19.000 0.009 0.000 0.815 71 A HN 0.370 8.520 8.150 0.000 0.000 0.443 72 Q N -0.287 119.552 119.800 0.064 0.000 2.172 72 Q HA 0.000 4.339 4.340 -0.002 0.000 0.200 72 Q C 2.122 178.216 176.000 0.156 0.000 0.964 72 Q CA 0.724 56.593 55.803 0.110 0.000 0.855 72 Q CB -0.466 28.300 28.738 0.047 0.000 0.918 72 Q HN 0.728 8.998 8.270 0.000 0.000 0.444 73 L N 0.770 122.039 121.223 0.076 0.000 2.054 73 L HA -0.254 4.085 4.340 -0.002 0.000 0.220 73 L C -0.591 176.273 176.870 -0.010 0.000 1.081 73 L CA 1.806 56.661 54.840 0.026 0.000 0.780 73 L CB -1.938 40.118 42.059 -0.005 0.000 0.893 73 L HN 0.174 8.404 8.230 0.000 0.000 0.438 74 P HA -0.134 4.286 4.420 0.000 0.000 0.228 74 P C 0.635 177.752 177.300 -0.306 0.000 1.151 74 P CA 1.424 64.405 63.100 -0.198 0.000 0.770 74 P CB -0.050 31.480 31.700 -0.284 0.000 0.786 75 H N -2.768 116.296 119.070 -0.010 0.000 2.586 75 H HA 0.258 4.814 4.556 -0.001 0.000 0.273 75 H C 1.501 176.838 175.328 0.014 0.000 0.997 75 H CA 0.299 56.348 56.048 0.001 0.000 1.177 75 H CB -0.055 29.706 29.762 -0.001 0.000 1.471 75 H HN 0.086 8.366 8.280 0.000 0.000 0.538 76 L N -0.518 120.762 121.223 0.095 0.000 2.600 76 L HA 0.212 4.551 4.340 -0.002 0.000 0.213 76 L C 0.180 177.104 176.870 0.090 0.000 1.045 76 L CA -0.116 54.780 54.840 0.094 0.000 0.863 76 L CB 0.589 42.689 42.059 0.069 0.000 1.189 76 L HN 0.077 8.307 8.230 0.000 0.000 0.484 77 V N -2.584 117.294 119.914 -0.060 0.000 2.769 77 V HA 0.642 4.761 4.120 -0.002 0.000 0.312 77 V C -2.676 173.263 176.094 -0.258 0.000 1.061 77 V CA -2.228 59.893 62.300 -0.299 0.000 0.931 77 V CB 1.571 33.175 31.823 -0.367 0.000 1.010 77 V HN -0.128 8.062 8.190 0.000 0.000 0.433 78 P HA 0.342 4.762 4.420 0.000 0.000 0.274 78 P C -2.390 174.807 177.300 -0.171 0.000 1.246 78 P CA -1.608 61.374 63.100 -0.195 0.000 0.795 78 P CB 0.341 31.938 31.700 -0.172 0.000 1.006 79 P HA -0.207 4.213 4.420 0.000 0.000 0.217 79 P C 1.158 178.404 177.300 -0.091 0.000 1.151 79 P CA 1.754 64.800 63.100 -0.091 0.000 0.849 79 P CB -0.152 31.509 31.700 -0.065 0.000 0.787 80 E N -1.571 118.572 120.200 -0.095 0.000 2.265 80 E HA -0.104 4.245 4.350 -0.002 0.000 0.196 80 E C 1.632 178.171 176.600 -0.102 0.000 0.996 80 E CA 1.151 57.501 56.400 -0.083 0.000 0.832 80 E CB -0.608 29.049 29.700 -0.072 0.000 0.756 80 E HN 0.361 8.721 8.360 0.000 0.000 0.491 81 M N -0.912 118.592 119.600 -0.159 0.000 2.313 81 M HA 0.183 4.662 4.480 -0.002 0.000 0.273 81 M C 1.159 177.380 176.300 -0.132 0.000 1.049 81 M CA -0.156 55.041 55.300 -0.171 0.000 1.004 81 M CB 0.361 32.769 32.600 -0.319 0.000 1.461 81 M HN 0.074 8.364 8.290 0.000 0.000 0.514 82 M N 0.858 120.390 119.600 -0.114 0.000 2.082 82 M HA -0.217 4.262 4.480 -0.002 0.000 0.258 82 M C 2.088 178.355 176.300 -0.054 0.000 1.071 82 M CA 2.098 57.348 55.300 -0.084 0.000 1.103 82 M CB -1.119 31.438 32.600 -0.072 0.000 1.307 82 M HN 0.220 8.510 8.290 0.000 0.000 0.409 83 E N 0.401 120.576 120.200 -0.041 0.000 2.085 83 E HA -0.184 4.165 4.350 -0.002 0.000 0.194 83 E C 1.750 178.341 176.600 -0.015 0.000 0.994 83 E CA 1.738 58.124 56.400 -0.023 0.000 0.801 83 E CB -0.203 29.486 29.700 -0.018 0.000 0.743 83 E HN 0.357 8.717 8.360 0.000 0.000 0.453 84 M N -0.174 119.416 119.600 -0.017 0.000 2.080 84 M HA -0.114 4.365 4.480 -0.002 0.000 0.260 84 M C 2.371 178.669 176.300 -0.003 0.000 1.068 84 M CA 1.792 57.092 55.300 0.000 0.000 1.109 84 M CB -0.739 31.867 32.600 0.010 0.000 1.342 84 M HN -0.059 8.231 8.290 0.000 0.000 0.405 85 S N -0.368 115.314 115.700 -0.029 0.000 2.371 85 S HA -0.016 4.453 4.470 -0.002 0.000 0.224 85 S C 2.059 176.628 174.600 -0.052 0.000 1.029 85 S CA 0.871 59.032 58.200 -0.065 0.000 0.978 85 S CB -0.247 62.901 63.200 -0.086 0.000 0.833 85 S HN 0.387 8.697 8.310 0.000 0.000 0.466 86 R N 1.293 121.781 120.500 -0.020 0.000 2.091 86 R HA -0.027 4.312 4.340 -0.002 0.000 0.238 86 R C 2.231 178.550 176.300 0.031 0.000 1.136 86 R CA 1.228 57.333 56.100 0.009 0.000 0.959 86 R CB -0.163 30.139 30.300 0.005 0.000 0.856 86 R HN 0.348 8.618 8.270 0.000 0.000 0.437 87 K N -0.338 120.074 120.400 0.020 0.000 2.148 87 K HA -0.027 4.292 4.320 -0.002 0.000 0.204 87 K C 2.146 178.776 176.600 0.049 0.000 1.050 87 K CA 1.222 57.527 56.287 0.030 0.000 0.942 87 K CB 0.026 32.537 32.500 0.017 0.000 0.724 87 K HN 0.036 8.286 8.250 0.000 0.000 0.446 88 S N 0.809 116.534 115.700 0.042 0.000 2.368 88 S HA -0.081 4.389 4.470 -0.002 0.000 0.224 88 S C 2.128 176.874 174.600 0.244 0.000 1.029 88 S CA 0.823 59.083 58.200 0.100 0.000 0.988 88 S CB -0.090 63.109 63.200 -0.003 0.000 0.838 88 S HN 0.030 8.340 8.310 0.000 0.000 0.462 89 V N 1.998 122.021 119.914 0.183 0.000 2.261 89 V HA -0.191 3.928 4.120 -0.002 0.000 0.246 89 V C 2.973 179.259 176.094 0.321 0.000 1.047 89 V CA 2.401 64.925 62.300 0.373 0.000 1.015 89 V CB -1.337 30.672 31.823 0.309 0.000 0.642 89 V HN 0.714 8.905 8.190 0.000 0.000 0.446 90 E N -0.130 120.182 120.200 0.187 0.000 2.110 90 E HA -0.165 4.184 4.350 -0.002 0.000 0.193 90 E C 2.121 178.786 176.600 0.108 0.000 0.988 90 E CA 1.664 58.145 56.400 0.135 0.000 0.804 90 E CB -0.777 28.974 29.700 0.084 0.000 0.745 90 E HN 0.719 9.079 8.360 0.000 0.000 0.458 91 A N -0.907 121.967 122.820 0.090 0.000 2.067 91 A HA 0.144 4.463 4.320 -0.002 0.000 0.217 91 A C 2.148 179.741 177.584 0.014 0.000 1.156 91 A CA 1.330 53.392 52.037 0.042 0.000 0.683 91 A CB -0.253 18.759 19.000 0.020 0.000 0.808 91 A HN 0.605 8.755 8.150 0.000 0.000 0.455 92 c N -0.680 117.941 118.600 0.036 0.000 3.336 92 c HA 0.177 4.746 4.570 -0.002 0.000 0.291 92 c C 2.317 176.383 174.090 -0.040 0.000 1.363 92 c CA -0.064 56.201 56.329 -0.108 0.000 1.737 92 c CB -0.859 41.422 42.510 -0.382 0.000 2.274 92 c HN 0.808 9.038 8.230 0.000 0.000 0.663 93 R N 2.432 123.040 120.500 0.179 0.000 2.211 93 R HA -0.175 4.164 4.340 -0.002 0.000 0.240 93 R C 1.188 177.688 176.300 0.332 0.000 1.144 93 R CA 2.387 58.722 56.100 0.392 0.000 0.992 93 R CB -0.672 29.823 30.300 0.325 0.000 0.869 93 R HN 0.667 8.937 8.270 0.000 0.000 0.462 94 D N -0.076 120.400 120.400 0.127 0.000 2.338 94 D HA -0.036 4.603 4.640 -0.002 0.000 0.208 94 D C 1.175 177.423 176.300 -0.088 0.000 0.997 94 D CA 0.704 54.701 54.000 -0.005 0.000 0.880 94 D CB -0.409 40.375 40.800 -0.027 0.000 0.980 94 D HN 0.087 8.457 8.370 0.000 0.000 0.509 95 T N 1.202 115.740 114.554 -0.027 0.000 2.684 95 T HA -0.279 4.070 4.350 -0.002 0.000 0.267 95 T C 1.606 176.370 174.700 0.107 0.000 1.032 95 T CA 2.210 64.310 62.100 -0.001 0.000 1.155 95 T CB -0.927 67.874 68.868 -0.112 0.000 0.857 95 T HN 0.666 8.906 8.240 0.000 0.000 0.457 96 H N 0.796 119.911 119.070 0.075 0.000 2.561 96 H HA 0.167 4.722 4.556 -0.002 0.000 0.278 96 H C 1.800 177.209 175.328 0.135 0.000 1.014 96 H CA 0.915 57.041 56.048 0.131 0.000 1.211 96 H CB -0.201 29.635 29.762 0.123 0.000 1.365 96 H HN 0.287 8.567 8.280 0.000 0.000 0.594 97 K N 0.175 120.383 120.400 -0.319 0.000 2.361 97 K HA -0.003 4.316 4.320 -0.002 0.000 0.196 97 K C 1.577 178.080 176.600 -0.161 0.000 1.039 97 K CA 0.443 56.580 56.287 -0.251 0.000 1.001 97 K CB 0.357 32.672 32.500 -0.309 0.000 0.795 97 K HN 0.363 8.613 8.250 0.000 0.000 0.495 98 Q N -0.100 119.582 119.800 -0.197 0.000 2.378 98 Q HA 0.044 4.383 4.340 -0.002 0.000 0.205 98 Q C 0.090 175.676 176.000 -0.690 0.000 0.954 98 Q CA 0.840 56.361 55.803 -0.470 0.000 0.901 98 Q CB 0.109 28.440 28.738 -0.679 0.000 0.981 98 Q HN 0.181 8.451 8.270 0.000 0.000 0.483 99 F N -0.305 119.627 119.950 -0.030 0.000 2.546 99 F HA 0.363 4.889 4.527 -0.002 0.000 0.320 99 F C 1.291 177.101 175.800 0.016 0.000 1.076 99 F CA -0.871 57.127 58.000 -0.004 0.000 0.928 99 F CB 1.768 40.770 39.000 0.003 0.000 1.189 99 F HN -0.340 7.960 8.300 0.000 0.000 0.465 100 K N -0.377 120.134 120.400 0.185 0.000 2.313 100 K HA 0.062 4.381 4.320 -0.002 0.000 0.197 100 K C 0.401 177.072 176.600 0.119 0.000 1.061 100 K CA 0.111 56.469 56.287 0.119 0.000 0.980 100 K CB 0.381 32.922 32.500 0.069 0.000 0.888 100 K HN 0.435 8.685 8.250 0.000 0.000 0.502 101 E N 1.681 121.955 120.200 0.123 0.000 2.313 101 E HA 0.001 4.350 4.350 -0.002 0.000 0.276 101 E C 0.645 177.301 176.600 0.093 0.000 1.031 101 E CA 0.073 56.529 56.400 0.092 0.000 0.857 101 E CB 1.439 31.183 29.700 0.073 0.000 1.040 101 E HN 0.173 8.533 8.360 0.000 0.000 0.408 102 S N 3.279 119.028 115.700 0.082 0.000 2.365 102 S HA -0.228 4.241 4.470 -0.002 0.000 0.225 102 S C 2.005 176.647 174.600 0.069 0.000 1.039 102 S CA 1.584 59.834 58.200 0.082 0.000 1.033 102 S CB -0.679 62.568 63.200 0.078 0.000 0.887 102 S HN 0.693 9.003 8.310 0.000 0.000 0.447 103 c N 1.854 120.487 118.600 0.055 0.000 2.432 103 c HA 0.026 4.595 4.570 -0.002 0.000 0.277 103 c C 2.907 177.003 174.090 0.010 0.000 1.249 103 c CA 1.094 57.443 56.329 0.034 0.000 1.725 103 c CB -1.453 41.066 42.510 0.016 0.000 2.028 103 c HN 0.814 9.044 8.230 0.000 0.000 0.477 104 E N 1.144 121.337 120.200 -0.012 0.000 2.070 104 E HA -0.232 4.117 4.350 -0.002 0.000 0.197 104 E C 2.217 178.733 176.600 -0.140 0.000 1.004 104 E CA 1.681 58.036 56.400 -0.075 0.000 0.805 104 E CB -0.281 29.400 29.700 -0.031 0.000 0.744 104 E HN 0.497 8.857 8.360 0.000 0.000 0.451 105 R N -0.358 120.130 120.500 -0.021 0.000 2.096 105 R HA -0.145 4.194 4.340 -0.002 0.000 0.240 105 R C 2.479 178.744 176.300 -0.057 0.000 1.139 105 R CA 1.719 57.832 56.100 0.021 0.000 0.952 105 R CB -0.563 29.828 30.300 0.151 0.000 0.854 105 R HN 0.149 8.419 8.270 0.000 0.000 0.436 106 V N -0.030 119.874 119.914 -0.018 0.000 2.307 106 V HA -0.262 3.857 4.120 -0.002 0.000 0.245 106 V C 1.954 177.962 176.094 -0.143 0.000 1.045 106 V CA 1.756 64.039 62.300 -0.028 0.000 1.024 106 V CB -0.676 31.192 31.823 0.076 0.000 0.651 106 V HN 0.312 8.502 8.190 0.000 0.000 0.449 107 Y N 1.165 121.334 120.300 -0.219 0.000 2.128 107 Y HA -0.274 4.275 4.550 -0.001 0.000 0.284 107 Y C 2.696 178.363 175.900 -0.388 0.000 1.154 107 Y CA 1.969 59.906 58.100 -0.271 0.000 1.149 107 Y CB -0.227 38.094 38.460 -0.231 0.000 0.976 107 Y HN 0.212 8.492 8.280 0.000 0.000 0.505 108 Q N -0.556 118.946 119.800 -0.496 0.000 2.167 108 Q HA -0.126 4.213 4.340 -0.002 0.000 0.202 108 Q C 2.185 177.792 176.000 -0.656 0.000 0.970 108 Q CA 1.901 57.311 55.803 -0.655 0.000 0.855 108 Q CB -0.660 27.552 28.738 -0.877 0.000 0.911 108 Q HN 0.523 8.793 8.270 0.000 0.000 0.438 109 T N 1.303 115.489 114.554 -0.614 0.000 2.777 109 T HA -0.075 4.274 4.350 -0.002 0.000 0.266 109 T C 1.920 175.861 174.700 -1.264 0.000 1.040 109 T CA 1.357 62.942 62.100 -0.859 0.000 1.141 109 T CB -0.207 68.209 68.868 -0.753 0.000 0.868 109 T HN 0.395 8.635 8.240 0.000 0.000 0.444 110 A N 1.738 123.976 122.820 -0.971 0.000 1.877 110 A HA -0.112 4.207 4.320 -0.002 0.000 0.216 110 A C 2.234 178.974 177.584 -1.406 0.000 1.186 110 A CA 1.931 53.397 52.037 -0.952 0.000 0.620 110 A CB -0.567 17.814 19.000 -1.033 0.000 0.822 110 A HN 0.473 8.623 8.150 0.000 0.000 0.443 111 K N -0.617 118.871 120.400 -1.520 0.000 2.097 111 K HA -0.201 4.118 4.320 -0.002 0.000 0.206 111 K C 2.145 178.190 176.600 -0.924 0.000 1.049 111 K CA 1.610 57.041 56.287 -1.426 0.000 0.933 111 K CB -0.516 31.367 32.500 -1.028 0.000 0.717 111 K HN 0.532 8.782 8.250 0.000 0.000 0.442 112 c N 0.611 118.730 118.600 -0.802 0.000 2.432 112 c HA -0.114 4.455 4.570 -0.002 0.000 0.277 112 c C 2.375 176.130 174.090 -0.559 0.000 1.249 112 c CA 0.558 56.530 56.329 -0.594 0.000 1.725 112 c CB -1.300 40.872 42.510 -0.564 0.000 2.028 112 c HN 0.537 8.767 8.230 0.000 0.000 0.477 113 F N 2.456 121.997 119.950 -0.683 0.000 2.095 113 F HA -0.128 4.398 4.527 -0.001 0.000 0.298 113 F C 2.956 178.111 175.800 -1.076 0.000 1.104 113 F CA 1.908 59.435 58.000 -0.788 0.000 1.232 113 F CB -1.501 36.999 39.000 -0.833 0.000 0.987 113 F HN 0.403 8.703 8.300 0.000 0.000 0.475 114 S N -0.306 114.715 115.700 -1.132 0.000 2.382 114 S HA -0.211 4.258 4.470 -0.002 0.000 0.228 114 S C 1.748 176.140 174.600 -0.346 0.000 1.027 114 S CA 1.556 59.267 58.200 -0.816 0.000 0.991 114 S CB -0.685 62.186 63.200 -0.548 0.000 0.823 114 S HN 0.562 8.872 8.310 0.000 0.000 0.469 115 E N 1.062 121.058 120.200 -0.339 0.000 2.230 115 E HA 0.103 4.452 4.350 -0.002 0.000 0.192 115 E C 1.057 177.574 176.600 -0.139 0.000 0.987 115 E CA 0.466 56.754 56.400 -0.187 0.000 0.841 115 E CB -0.069 29.517 29.700 -0.189 0.000 0.783 115 E HN 0.511 8.871 8.360 0.000 0.000 0.481 116 N N 0.477 119.076 118.700 -0.168 0.000 2.268 116 N HA 0.103 4.842 4.740 -0.002 0.000 0.204 116 N C -0.607 174.865 175.510 -0.064 0.000 1.124 116 N CA 0.049 53.042 53.050 -0.095 0.000 0.838 116 N CB 0.957 39.399 38.487 -0.076 0.000 0.994 116 N HN -0.035 8.345 8.380 0.000 0.000 0.489 117 A N 1.551 124.323 122.820 -0.081 0.000 2.310 117 A HA 0.137 4.456 4.320 -0.002 0.000 0.300 117 A C 0.559 178.160 177.584 0.027 0.000 1.269 117 A CA -0.555 51.483 52.037 0.002 0.000 0.909 117 A CB 0.106 19.151 19.000 0.075 0.000 1.144 117 A HN 0.114 8.264 8.150 0.000 0.000 0.540 118 D N 2.148 122.564 120.400 0.027 0.000 2.332 118 D HA 0.280 4.919 4.640 -0.002 0.000 0.244 118 D C 0.611 176.934 176.300 0.039 0.000 1.136 118 D CA 0.857 54.872 54.000 0.026 0.000 0.884 118 D CB -0.009 40.800 40.800 0.016 0.000 0.906 118 D HN 0.558 8.928 8.370 0.000 0.000 0.520 119 G N -0.945 107.893 108.800 0.063 0.000 2.753 119 G HA2 0.290 4.249 3.960 -0.002 0.000 0.303 119 G HA3 0.290 4.249 3.960 -0.002 0.000 0.303 119 G C -1.382 173.589 174.900 0.118 0.000 1.242 119 G CA -0.935 44.210 45.100 0.074 0.000 0.810 119 G HN 0.077 8.367 8.290 0.000 0.000 0.515 120 Q N -0.002 119.871 119.800 0.122 0.000 2.296 120 Q HA 0.417 4.756 4.340 -0.002 0.000 0.262 120 Q C -1.346 174.798 176.000 0.240 0.000 0.981 120 Q CA 0.053 55.954 55.803 0.163 0.000 0.905 120 Q CB 1.611 30.422 28.738 0.121 0.000 1.186 120 Q HN 0.359 8.629 8.270 0.000 0.000 0.399 121 F N 3.225 123.255 119.950 0.133 0.000 2.469 121 F HA 0.518 5.044 4.527 -0.002 0.000 0.332 121 F C -0.732 175.222 175.800 0.256 0.000 1.103 121 F CA -0.813 57.295 58.000 0.181 0.000 0.979 121 F CB 1.027 40.131 39.000 0.172 0.000 1.137 121 F HN 0.409 8.709 8.300 0.000 0.000 0.463 122 M N 6.361 125.723 119.600 -0.396 0.000 2.326 122 M HA 0.222 4.701 4.480 -0.002 0.000 0.306 122 M C -1.500 174.661 176.300 -0.232 0.000 1.054 122 M CA -0.493 54.723 55.300 -0.140 0.000 0.922 122 M CB 2.380 34.991 32.600 0.018 0.000 1.632 122 M HN 0.621 8.911 8.290 0.000 0.000 0.436 123 W N 4.881 126.118 121.300 -0.106 0.000 2.573 123 W HA 0.477 5.136 4.660 -0.001 0.000 0.326 123 W C -2.860 173.680 176.519 0.034 0.000 1.049 123 W CA -1.654 55.707 57.345 0.027 0.000 1.220 123 W CB 1.868 31.519 29.460 0.319 0.000 1.373 123 W HN 0.364 8.544 8.180 0.000 0.000 0.507 124 P HA 0.000 4.420 4.420 0.000 0.000 0.216 124 P CA 0.000 62.952 63.100 -0.246 0.000 0.800 124 P CB 0.000 31.445 31.700 -0.424 0.000 0.726