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 2edo_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGQGH LVHMTVVSGS NVTLNISESL PENYKQLTWF YTFDQKIVEW DATA SEQUENCE DSRKSKYFES KFKGRVRLDP QSGALYISKV QKEDNSTYIM RVLKKTGNEQ DATA SEQUENCE EWKIKLQVLD PVPKPVIKIE K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.025 3.960 0.109 0.000 0.244 1 G C 0.000 174.956 174.900 0.093 0.000 0.946 1 G CA 0.000 45.159 45.100 0.099 0.000 0.502 2 S N 0.321 116.080 115.700 0.099 0.000 2.697 2 S HA 0.277 4.785 4.470 0.063 0.000 0.289 2 S C -0.608 174.027 174.600 0.057 0.000 1.149 2 S CA -0.784 57.455 58.200 0.066 0.000 0.850 2 S CB 3.595 66.820 63.200 0.042 0.000 1.151 2 S HN -0.019 8.363 8.310 0.120 0.000 0.491 3 S N 0.306 116.022 115.700 0.026 0.000 2.559 3 S HA -0.082 4.401 4.470 0.021 0.000 0.282 3 S C 1.003 175.595 174.600 -0.013 0.000 1.336 3 S CA 1.102 59.302 58.200 -0.001 0.000 1.037 3 S CB 0.338 63.510 63.200 -0.047 0.000 0.853 3 S HN 0.035 8.357 8.310 0.019 0.000 0.523 4 G N 3.765 112.547 108.800 -0.030 0.000 4.713 4 G HA2 0.008 3.953 3.960 -0.024 0.000 0.227 4 G HA3 0.008 3.942 3.960 -0.043 0.000 0.227 4 G C -1.525 173.349 174.900 -0.042 0.000 2.776 4 G CA 0.337 45.415 45.100 -0.037 0.000 0.692 4 G HN 0.186 8.464 8.290 -0.019 0.000 0.221 5 S N -0.420 115.271 115.700 -0.016 0.000 2.587 5 S HA 0.222 4.690 4.470 -0.004 0.000 0.269 5 S C -1.622 172.994 174.600 0.027 0.000 1.154 5 S CA 0.428 58.634 58.200 0.010 0.000 0.824 5 S CB 0.634 63.851 63.200 0.028 0.000 1.118 5 S HN -0.032 8.266 8.310 -0.020 0.000 0.462 6 S N 1.191 116.911 115.700 0.034 0.000 2.705 6 S HA 0.353 4.844 4.470 0.035 0.000 0.280 6 S C -0.183 174.439 174.600 0.038 0.000 1.174 6 S CA -0.424 57.794 58.200 0.030 0.000 0.823 6 S CB 1.880 65.084 63.200 0.005 0.000 1.162 6 S HN -0.054 8.273 8.310 0.027 0.000 0.487 7 G N 0.369 109.187 108.800 0.030 0.000 2.409 7 G HA2 -0.131 3.835 3.960 0.011 0.000 0.421 7 G HA3 -0.131 3.839 3.960 0.017 0.000 0.421 7 G C -0.590 174.327 174.900 0.028 0.000 1.259 7 G CA -0.528 44.585 45.100 0.021 0.000 1.011 7 G HN -0.184 8.120 8.290 0.024 0.000 0.497 8 Q N 2.291 122.097 119.800 0.009 0.000 2.639 8 Q HA 0.011 4.361 4.340 0.016 0.000 0.301 8 Q C -0.736 175.261 176.000 -0.005 0.000 1.029 8 Q CA -0.133 55.672 55.803 0.002 0.000 0.936 8 Q CB -0.838 27.889 28.738 -0.018 0.000 1.354 8 Q HN 0.186 8.456 8.270 -0.001 0.000 0.417 9 G N 0.139 108.958 108.800 0.031 0.000 2.681 9 G HA2 -0.099 3.881 3.960 0.033 0.000 0.232 9 G HA3 -0.099 3.830 3.960 -0.052 0.000 0.232 9 G C -1.370 173.541 174.900 0.017 0.000 3.566 9 G CA -0.340 44.764 45.100 0.007 0.000 0.726 9 G HN -0.524 7.698 8.290 0.064 0.106 0.465 10 H N 1.257 120.337 119.070 0.017 0.000 2.771 10 H HA -0.134 4.416 4.556 -0.010 0.000 0.364 10 H C -0.868 174.474 175.328 0.022 0.000 1.133 10 H CA -0.973 55.079 56.048 0.006 0.000 1.423 10 H CB 0.658 30.421 29.762 0.003 0.000 1.425 10 H HN -0.176 8.279 8.280 0.291 0.000 0.606 11 L N 1.159 122.339 121.223 -0.072 0.000 2.371 11 L HA 0.035 4.307 4.340 -0.114 0.000 0.272 11 L C -0.564 176.269 176.870 -0.061 0.000 1.124 11 L CA -0.157 54.626 54.840 -0.095 0.000 0.816 11 L CB 1.233 43.264 42.059 -0.045 0.000 1.129 11 L HN 0.008 8.258 8.230 0.033 0.000 0.448 12 V N 6.008 125.921 119.914 -0.000 0.000 2.432 12 V HA 0.162 4.366 4.120 0.140 0.000 0.275 12 V C -1.386 174.891 176.094 0.304 0.000 1.043 12 V CA -0.939 61.428 62.300 0.112 0.000 0.925 12 V CB 0.893 32.756 31.823 0.066 0.000 0.985 12 V HN 0.135 8.332 8.190 0.010 0.000 0.466 13 H N 7.628 126.750 119.070 0.087 0.000 2.786 13 H HA 0.316 4.922 4.556 0.082 0.000 0.284 13 H C -0.902 174.465 175.328 0.064 0.000 1.104 13 H CA -1.638 54.456 56.048 0.078 0.000 1.339 13 H CB 1.035 30.843 29.762 0.076 0.000 1.427 13 H HN 0.405 8.844 8.280 0.264 0.000 0.497 14 M N 2.919 122.591 119.600 0.119 0.000 2.423 14 M HA 0.447 4.972 4.480 0.074 0.000 0.335 14 M C -1.921 174.399 176.300 0.034 0.000 1.177 14 M CA -0.267 55.071 55.300 0.064 0.000 1.038 14 M CB 2.163 34.781 32.600 0.030 0.000 1.641 14 M HN -0.421 7.933 8.290 0.107 0.000 0.455 15 T N 4.500 119.072 114.554 0.030 0.000 2.928 15 T HA 0.727 5.308 4.350 0.019 -0.219 0.296 15 T C -1.085 173.625 174.700 0.018 0.000 1.000 15 T CA -0.631 61.482 62.100 0.022 0.000 0.989 15 T CB 2.112 70.997 68.868 0.027 0.000 1.005 15 T HN 0.005 8.265 8.240 0.033 0.000 0.442 16 V N 2.041 121.964 119.914 0.016 0.000 3.167 16 V HA 0.598 4.725 4.120 0.012 0.000 0.310 16 V C -2.091 174.015 176.094 0.019 0.000 1.207 16 V CA -2.888 59.420 62.300 0.013 0.000 1.059 16 V CB 2.650 34.475 31.823 0.005 0.000 1.079 16 V HN 0.761 8.964 8.190 0.021 0.000 0.446 17 V N -0.255 119.669 119.914 0.017 0.000 2.644 17 V HA 0.142 4.398 4.120 0.021 -0.123 0.295 17 V C -0.065 176.043 176.094 0.024 0.000 1.053 17 V CA -0.879 61.432 62.300 0.019 0.000 0.987 17 V CB 1.233 33.065 31.823 0.014 0.000 1.006 17 V HN 0.047 8.244 8.190 0.012 0.000 0.472 18 S N 3.918 119.635 115.700 0.028 0.000 2.579 18 S HA -0.290 4.205 4.470 0.043 0.000 0.275 18 S C 0.815 175.431 174.600 0.027 0.000 1.345 18 S CA 1.904 60.124 58.200 0.034 0.000 1.031 18 S CB 0.514 63.734 63.200 0.033 0.000 0.892 18 S HN 0.026 8.351 8.310 0.026 0.000 0.529 19 G N 4.921 113.740 108.800 0.032 0.000 2.249 19 G HA2 -0.450 3.429 3.960 0.028 0.000 0.273 19 G HA3 -0.450 3.522 3.960 0.019 0.000 0.273 19 G C -1.632 173.279 174.900 0.018 0.000 1.036 19 G CA 0.510 45.625 45.100 0.024 0.000 0.824 19 G HN 0.233 8.548 8.290 0.041 0.000 0.504 20 S N -0.863 114.849 115.700 0.020 0.000 2.542 20 S HA 0.199 4.673 4.470 0.006 0.000 0.293 20 S C -1.269 173.336 174.600 0.008 0.000 1.089 20 S CA -2.018 56.189 58.200 0.010 0.000 0.961 20 S CB 2.476 65.680 63.200 0.008 0.000 1.062 20 S HN -0.577 7.729 8.310 0.027 0.021 0.483 21 N N 4.381 123.081 118.700 -0.000 0.000 2.431 21 N HA 0.268 5.264 4.740 0.003 -0.254 0.265 21 N C -0.299 175.208 175.510 -0.004 0.000 1.184 21 N CA 0.060 53.108 53.050 -0.003 0.000 0.943 21 N CB 0.194 38.672 38.487 -0.016 0.000 1.080 21 N HN 0.305 8.683 8.380 -0.004 0.000 0.477 22 V N 3.366 123.272 119.914 -0.013 0.000 3.234 22 V HA 0.221 4.327 4.120 -0.024 0.000 0.317 22 V C -1.625 174.459 176.094 -0.016 0.000 1.081 22 V CA -1.690 60.588 62.300 -0.036 0.000 1.037 22 V CB 2.913 34.685 31.823 -0.086 0.000 1.148 22 V HN 0.358 8.538 8.190 -0.017 0.000 0.453 23 T N 4.572 119.097 114.554 -0.048 0.000 3.186 23 T HA 0.232 4.711 4.350 -0.053 -0.161 0.320 23 T C -1.189 173.417 174.700 -0.156 0.000 0.955 23 T CA -0.022 62.058 62.100 -0.034 0.000 1.030 23 T CB 0.952 69.897 68.868 0.128 0.000 1.013 23 T HN 0.062 8.260 8.240 -0.070 0.000 0.454 24 L N 8.276 129.307 121.223 -0.320 0.000 2.283 24 L HA 0.157 4.400 4.340 -0.162 0.000 0.287 24 L C -1.203 175.595 176.870 -0.120 0.000 1.073 24 L CA -0.565 54.122 54.840 -0.254 0.000 0.822 24 L CB -0.265 41.502 42.059 -0.486 0.000 1.186 24 L HN 0.560 8.407 8.230 -0.462 0.106 0.436 25 N N 2.346 121.008 118.700 -0.063 0.000 2.461 25 N HA 0.226 4.921 4.740 -0.075 0.000 0.284 25 N C -0.412 175.005 175.510 -0.156 0.000 1.049 25 N CA -1.256 51.741 53.050 -0.088 0.000 0.889 25 N CB 1.456 39.892 38.487 -0.085 0.000 1.365 25 N HN -0.162 8.182 8.380 -0.061 0.000 0.499 26 I N -1.211 119.170 120.570 -0.314 0.000 2.752 26 I HA 0.018 3.880 4.170 -0.513 0.000 0.289 26 I C 0.393 176.236 176.117 -0.456 0.000 1.197 26 I CA 0.346 61.275 61.300 -0.619 0.000 1.432 26 I CB -0.107 37.052 38.000 -1.402 0.000 1.359 26 I HN 0.190 8.224 8.210 -0.293 0.000 0.571 27 S N 4.669 120.176 115.700 -0.321 0.000 2.414 27 S HA -0.458 3.968 4.470 -0.074 0.000 0.238 27 S C 0.287 174.809 174.600 -0.129 0.000 1.055 27 S CA 2.741 60.866 58.200 -0.125 0.000 1.174 27 S CB 0.413 63.630 63.200 0.028 0.000 1.087 27 S HN 0.410 8.527 8.310 -0.321 0.000 0.428 28 E N 0.562 120.681 120.200 -0.135 0.000 2.217 28 E HA -0.027 4.314 4.350 -0.014 0.000 0.279 28 E C -1.199 175.313 176.600 -0.147 0.000 1.068 28 E CA -0.430 55.941 56.400 -0.048 0.000 0.882 28 E CB 0.028 29.804 29.700 0.126 0.000 1.039 28 E HN -0.106 8.161 8.360 -0.155 0.000 0.418 29 S N 3.327 118.974 115.700 -0.090 0.000 2.560 29 S HA -0.107 4.265 4.470 -0.163 0.000 0.284 29 S C 0.563 175.132 174.600 -0.050 0.000 1.327 29 S CA 0.790 58.932 58.200 -0.096 0.000 1.055 29 S CB 0.574 63.746 63.200 -0.045 0.000 0.868 29 S HN 0.146 8.426 8.310 -0.049 0.000 0.506 30 L N 5.116 126.295 121.223 -0.072 0.000 2.613 30 L HA -0.191 4.167 4.340 0.030 0.000 0.304 30 L C -1.293 175.633 176.870 0.093 0.000 1.266 30 L CA 0.250 55.098 54.840 0.014 0.000 0.868 30 L CB -0.980 41.078 42.059 -0.001 0.000 1.111 30 L HN 0.459 8.613 8.230 -0.127 0.000 0.515 31 P HA 0.069 4.548 4.420 0.099 0.000 0.275 31 P C -0.033 177.340 177.300 0.121 0.000 1.270 31 P CA -1.158 62.017 63.100 0.125 0.000 0.791 31 P CB 0.790 32.570 31.700 0.133 0.000 1.089 32 E N -1.640 118.611 120.200 0.085 0.000 2.136 32 E HA -0.344 4.041 4.350 0.058 0.000 0.208 32 E C -0.441 176.201 176.600 0.071 0.000 1.035 32 E CA 2.267 58.706 56.400 0.066 0.000 0.838 32 E CB -0.140 29.588 29.700 0.047 0.000 0.748 32 E HN 0.170 8.575 8.360 0.075 0.000 0.459 33 N N -3.311 115.438 118.700 0.081 0.000 2.697 33 N HA 0.080 4.839 4.740 0.032 0.000 0.271 33 N C -1.904 173.644 175.510 0.062 0.000 1.149 33 N CA -0.155 52.915 53.050 0.034 0.000 0.939 33 N CB 1.263 39.737 38.487 -0.022 0.000 1.534 33 N HN -0.470 7.962 8.380 0.091 0.002 0.556 34 Y N 1.471 121.817 120.300 0.078 0.000 2.298 34 Y HA 0.028 4.625 4.550 0.080 0.000 0.329 34 Y C -1.234 174.736 175.900 0.116 0.000 1.293 34 Y CA -0.647 57.509 58.100 0.093 0.000 1.388 34 Y CB 0.469 38.991 38.460 0.103 0.000 1.309 34 Y HN 0.323 8.661 8.280 0.096 0.000 0.544 35 K N -2.386 118.154 120.400 0.233 0.000 2.286 35 K HA 0.098 4.442 4.320 0.039 0.000 0.203 35 K C -0.802 175.965 176.600 0.277 0.000 1.078 35 K CA 0.448 56.823 56.287 0.147 0.000 0.957 35 K CB 2.122 34.681 32.500 0.098 0.000 1.018 35 K HN 0.141 8.577 8.250 0.310 0.000 0.484 36 Q N -1.800 118.206 119.800 0.343 0.000 2.353 36 Q HA 0.298 4.996 4.340 0.365 -0.139 0.268 36 Q C -1.984 174.235 176.000 0.366 0.000 1.045 36 Q CA -1.134 54.870 55.803 0.336 0.000 0.811 36 Q CB 3.396 32.252 28.738 0.197 0.000 1.305 36 Q HN -0.776 7.678 8.270 0.307 0.000 0.447 37 L N 8.150 129.608 121.223 0.392 0.000 2.457 37 L HA 0.508 4.899 4.340 0.084 0.000 0.266 37 L C -1.963 175.055 176.870 0.248 0.000 0.979 37 L CA -0.307 54.658 54.840 0.208 0.000 0.857 37 L CB 2.602 44.685 42.059 0.040 0.000 1.213 37 L HN 0.101 8.613 8.230 0.471 0.000 0.418 38 T N 6.654 121.317 114.554 0.183 0.000 2.916 38 T HA 0.673 5.388 4.350 0.319 -0.173 0.292 38 T C -1.720 173.113 174.700 0.222 0.000 1.055 38 T CA -1.069 61.197 62.100 0.275 0.000 1.009 38 T CB 2.955 72.028 68.868 0.343 0.000 1.118 38 T HN 0.273 8.579 8.240 0.110 0.000 0.497 39 W N 0.916 122.369 121.300 0.254 0.000 2.656 39 W HA 0.168 5.050 4.660 0.370 0.000 0.327 39 W C -2.059 174.651 176.519 0.319 0.000 1.041 39 W CA -0.969 56.556 57.345 0.300 0.000 1.229 39 W CB 3.322 32.873 29.460 0.152 0.000 1.397 39 W HN 0.650 9.095 8.180 0.443 0.000 0.479 40 F N 2.098 122.247 119.950 0.331 0.000 2.427 40 F HA 0.381 5.155 4.527 0.215 -0.119 0.346 40 F C 0.105 176.056 175.800 0.253 0.000 1.120 40 F CA -1.839 56.292 58.000 0.219 0.000 1.033 40 F CB 1.606 40.637 39.000 0.052 0.000 1.126 40 F HN 0.714 9.380 8.300 0.770 0.096 0.462 41 Y N 5.745 126.150 120.300 0.175 0.000 2.314 41 Y HA -0.142 4.260 4.550 -0.247 0.000 0.294 41 Y C -1.143 174.696 175.900 -0.101 0.000 1.119 41 Y CA 1.649 59.732 58.100 -0.029 0.000 1.179 41 Y CB 2.377 40.898 38.460 0.101 0.000 1.025 41 Y HN 0.052 8.436 8.280 0.339 0.100 0.541 42 T N -6.376 108.096 114.554 -0.136 0.000 2.669 42 T HA 0.182 4.359 4.350 -0.288 0.000 0.283 42 T C 0.814 175.560 174.700 0.077 0.000 1.019 42 T CA -2.821 59.173 62.100 -0.176 0.000 1.039 42 T CB 1.671 70.406 68.868 -0.221 0.000 1.374 42 T HN -0.984 7.314 8.240 0.098 0.000 0.523 43 F N 1.222 121.150 119.950 -0.037 0.000 2.043 43 F HA -0.347 4.184 4.527 0.007 0.000 0.297 43 F C -0.415 175.440 175.800 0.091 0.000 1.118 43 F CA 3.096 61.103 58.000 0.013 0.000 1.202 43 F CB 0.355 39.346 39.000 -0.014 0.000 0.965 43 F HN 0.350 8.776 8.300 0.210 0.000 0.482 44 D N -4.348 116.223 120.400 0.285 0.000 2.980 44 D HA 0.200 4.978 4.640 0.229 0.000 0.333 44 D C -1.700 174.666 176.300 0.109 0.000 1.356 44 D CA -0.404 53.718 54.000 0.204 0.000 0.847 44 D CB -0.094 40.816 40.800 0.184 0.000 1.122 44 D HN -0.417 8.118 8.370 0.275 0.000 0.475 45 Q N -0.299 119.565 119.800 0.107 0.000 2.372 45 Q HA 0.222 4.552 4.340 -0.016 0.000 0.273 45 Q C -1.784 174.155 176.000 -0.103 0.000 1.078 45 Q CA -0.809 55.015 55.803 0.035 0.000 0.806 45 Q CB 3.425 32.253 28.738 0.150 0.000 1.332 45 Q HN -0.700 7.541 8.270 0.193 0.145 0.435 46 K N 2.617 122.886 120.400 -0.219 0.000 2.238 46 K HA 0.359 4.515 4.320 -0.479 -0.123 0.239 46 K C -1.112 175.546 176.600 0.098 0.000 0.987 46 K CA -0.747 55.343 56.287 -0.328 0.000 0.857 46 K CB 2.473 34.549 32.500 -0.706 0.000 1.154 46 K HN 0.151 8.306 8.250 -0.159 0.000 0.439 47 I N -3.721 116.989 120.570 0.234 0.000 4.046 47 I HA 0.280 4.654 4.170 0.340 0.000 0.285 47 I C -0.942 175.313 176.117 0.229 0.000 1.183 47 I CA 0.240 61.729 61.300 0.315 0.000 1.337 47 I CB 3.456 41.642 38.000 0.311 0.000 1.478 47 I HN 0.509 8.827 8.210 0.180 0.000 0.452 48 V N -1.029 118.992 119.914 0.178 0.000 3.000 48 V HA 0.513 4.655 4.120 -0.330 -0.220 0.300 48 V C -2.907 173.278 176.094 0.152 0.000 1.251 48 V CA -2.229 59.990 62.300 -0.134 0.000 0.972 48 V CB 3.611 35.045 31.823 -0.647 0.000 1.065 48 V HN -0.864 7.498 8.190 0.287 0.000 0.431 49 E N 7.146 127.383 120.200 0.062 0.000 2.256 49 E HA 0.466 5.116 4.350 0.321 -0.108 0.267 49 E C -2.668 174.064 176.600 0.219 0.000 0.892 49 E CA -2.138 54.409 56.400 0.245 0.000 0.775 49 E CB 4.306 34.250 29.700 0.407 0.000 1.207 49 E HN 0.710 8.781 8.360 -0.282 0.120 0.420 50 W N 5.743 127.102 121.300 0.098 0.000 2.466 50 W HA 0.459 5.155 4.660 0.059 0.000 0.303 50 W C -1.804 174.793 176.519 0.130 0.000 0.999 50 W CA -1.547 55.860 57.345 0.103 0.000 1.437 50 W CB 1.582 31.129 29.460 0.145 0.000 1.274 50 W HN 0.491 8.823 8.180 0.400 0.088 0.417 51 D N 10.222 130.451 120.400 -0.286 0.000 2.845 51 D HA 0.037 4.811 4.640 -0.050 -0.164 0.235 51 D C -0.108 175.922 176.300 -0.450 0.000 1.158 51 D CA -0.459 53.401 54.000 -0.233 0.000 0.990 51 D CB -1.703 39.008 40.800 -0.149 0.000 1.094 51 D HN 0.256 8.440 8.370 -0.310 0.000 0.486 52 S N -2.796 112.577 115.700 -0.544 0.000 3.309 52 S HA -0.464 4.072 4.470 0.109 0.000 0.373 52 S C -0.428 173.857 174.600 -0.525 0.000 1.083 52 S CA 1.869 59.873 58.200 -0.325 0.000 1.059 52 S CB -0.744 62.419 63.200 -0.062 0.000 0.901 52 S HN -0.050 7.993 8.310 -0.325 0.072 0.505 53 R N -2.552 117.321 120.500 -1.045 0.000 3.901 53 R HA 0.119 4.209 4.340 -0.416 0.000 0.145 53 R C -1.921 173.800 176.300 -0.965 0.000 1.166 53 R CA 0.794 56.473 56.100 -0.700 0.000 1.031 53 R CB 2.162 32.217 30.300 -0.409 0.000 1.380 53 R HN 0.004 7.292 8.270 -1.544 0.056 0.464 54 K N 0.338 120.173 120.400 -0.942 0.000 2.550 54 K HA 0.177 4.265 4.320 -0.387 0.000 0.252 54 K C -1.578 174.925 176.600 -0.162 0.000 0.943 54 K CA -1.394 54.610 56.287 -0.471 0.000 0.806 54 K CB 2.660 35.083 32.500 -0.128 0.000 1.289 54 K HN -0.496 7.276 8.250 -0.797 0.000 0.435 55 S N 3.803 119.746 115.700 0.404 0.000 2.554 55 S HA -0.079 4.826 4.470 0.447 -0.166 0.290 55 S C 0.028 174.672 174.600 0.073 0.000 1.309 55 S CA 1.245 59.663 58.200 0.363 0.000 1.047 55 S CB 0.541 63.953 63.200 0.354 0.000 0.828 55 S HN 0.280 9.070 8.310 0.799 0.000 0.509 56 K N 5.688 126.024 120.400 -0.106 0.000 2.613 56 K HA 0.296 4.555 4.320 -0.101 0.000 0.248 56 K C -1.854 174.424 176.600 -0.537 0.000 0.959 56 K CA -0.780 55.349 56.287 -0.264 0.000 0.855 56 K CB 2.803 35.091 32.500 -0.354 0.000 1.143 56 K HN 0.505 8.595 8.250 -0.114 0.091 0.437 57 Y N 5.469 125.583 120.300 -0.310 0.000 2.365 57 Y HA 0.107 4.711 4.550 -0.187 -0.166 0.340 57 Y C 0.419 176.139 175.900 -0.299 0.000 1.016 57 Y CA -0.562 57.397 58.100 -0.234 0.000 1.196 57 Y CB 0.819 39.245 38.460 -0.057 0.000 1.167 57 Y HN 0.456 8.814 8.280 0.130 0.000 0.509 58 F N 5.250 125.285 119.950 0.142 0.000 2.605 58 F HA -0.005 4.569 4.527 0.078 0.000 0.352 58 F C 0.200 176.058 175.800 0.097 0.000 1.236 58 F CA -0.878 57.174 58.000 0.088 0.000 1.267 58 F CB -1.609 37.410 39.000 0.032 0.000 1.632 58 F HN 0.178 8.529 8.300 0.085 0.000 0.639 59 E N 1.873 122.192 120.200 0.198 0.000 2.162 59 E HA -0.474 3.934 4.350 0.097 0.000 0.209 59 E C -1.734 174.946 176.600 0.133 0.000 1.328 59 E CA 0.691 57.171 56.400 0.134 0.000 0.712 59 E CB -0.643 29.120 29.700 0.106 0.000 1.107 59 E HN -0.229 8.186 8.360 0.150 0.035 0.347 60 S N -1.497 114.316 115.700 0.187 0.000 2.452 60 S HA 0.120 4.649 4.470 0.099 0.000 0.284 60 S C 0.839 175.486 174.600 0.079 0.000 1.171 60 S CA -0.566 57.732 58.200 0.163 0.000 1.064 60 S CB 0.971 64.353 63.200 0.303 0.000 0.967 60 S HN -0.281 8.167 8.310 0.245 0.008 0.484 61 K N 8.146 128.509 120.400 -0.061 0.000 2.107 61 K HA -0.393 3.876 4.320 -0.085 0.000 0.211 61 K C 1.131 177.674 176.600 -0.095 0.000 1.049 61 K CA 2.712 58.917 56.287 -0.137 0.000 0.927 61 K CB -0.976 31.361 32.500 -0.271 0.000 0.714 61 K HN 0.634 8.831 8.250 -0.089 0.000 0.452 62 F N -1.038 118.892 119.950 -0.034 0.000 2.111 62 F HA -0.297 4.207 4.527 -0.037 0.000 0.300 62 F C 1.056 176.830 175.800 -0.044 0.000 1.088 62 F CA 1.290 59.281 58.000 -0.015 0.000 1.243 62 F CB -0.546 38.475 39.000 0.035 0.000 0.996 62 F HN -0.338 7.828 8.300 -0.212 0.007 0.483 63 K N -0.958 119.512 120.400 0.116 0.000 2.543 63 K HA -0.447 3.425 4.320 -0.748 0.000 0.279 63 K C 0.176 176.643 176.600 -0.221 0.000 1.001 63 K CA 1.936 58.036 56.287 -0.312 0.000 1.088 63 K CB 0.139 32.451 32.500 -0.314 0.000 0.863 63 K HN -0.268 8.002 8.250 0.229 0.118 0.488 64 G N 4.832 113.458 108.800 -0.290 0.000 2.604 64 G HA2 -0.296 3.566 3.960 -0.163 0.000 0.205 64 G HA3 -0.296 3.598 3.960 -0.110 0.000 0.205 64 G C 0.223 175.074 174.900 -0.082 0.000 1.186 64 G CA 0.391 45.400 45.100 -0.152 0.000 0.753 64 G HN 0.343 8.349 8.290 -0.473 0.000 0.526 65 R N 1.707 122.188 120.500 -0.031 0.000 2.123 65 R HA 0.256 4.593 4.340 -0.006 0.000 0.209 65 R C 1.037 177.353 176.300 0.027 0.000 1.078 65 R CA 0.631 56.737 56.100 0.009 0.000 1.028 65 R CB 1.077 31.402 30.300 0.043 0.000 0.939 65 R HN -0.289 7.909 8.270 -0.016 0.062 0.463 66 V N -2.581 117.365 119.914 0.053 0.000 3.766 66 V HA 0.212 4.565 4.120 0.019 -0.222 0.286 66 V C -0.477 175.664 176.094 0.079 0.000 1.055 66 V CA -0.591 61.736 62.300 0.044 0.000 1.060 66 V CB 1.150 32.989 31.823 0.025 0.000 1.210 66 V HN -0.630 7.609 8.190 0.082 0.000 0.457 67 R N -1.011 119.544 120.500 0.093 0.000 2.633 67 R HA 0.223 4.705 4.340 0.236 0.000 0.256 67 R C -2.421 173.899 176.300 0.032 0.000 1.131 67 R CA -0.941 55.249 56.100 0.151 0.000 0.994 67 R CB 3.606 34.010 30.300 0.172 0.000 1.261 67 R HN -0.296 7.970 8.270 -0.006 0.000 0.446 68 L N 6.088 127.336 121.223 0.040 0.000 2.287 68 L HA 0.488 4.817 4.340 -0.255 -0.142 0.287 68 L C -2.013 174.809 176.870 -0.080 0.000 1.022 68 L CA -0.862 53.915 54.840 -0.104 0.000 0.814 68 L CB 2.483 44.490 42.059 -0.086 0.000 1.217 68 L HN 0.377 8.703 8.230 0.159 0.000 0.420 69 D N 7.938 128.258 120.400 -0.133 0.000 2.380 69 D HA 0.351 4.961 4.640 -0.050 0.000 0.230 69 D C -0.867 175.302 176.300 -0.218 0.000 1.154 69 D CA -3.180 50.767 54.000 -0.087 0.000 0.859 69 D CB 1.592 42.421 40.800 0.048 0.000 1.045 69 D HN -0.247 7.978 8.370 -0.242 0.000 0.495 70 P HA -0.017 3.984 4.420 -0.700 0.000 0.234 70 P C -0.766 176.402 177.300 -0.220 0.000 1.167 70 P CA 1.221 63.963 63.100 -0.596 0.000 0.763 70 P CB 0.837 31.821 31.700 -1.194 0.000 0.835 71 Q N -2.475 117.253 119.800 -0.120 0.000 2.089 71 Q HA -0.103 4.245 4.340 0.013 0.000 0.195 71 Q C 1.125 177.121 176.000 -0.007 0.000 0.963 71 Q CA 2.021 57.811 55.803 -0.022 0.000 0.834 71 Q CB 0.127 28.860 28.738 -0.008 0.000 0.906 71 Q HN 0.068 8.183 8.270 -0.128 0.078 0.452 72 S N -3.356 112.315 115.700 -0.049 0.000 2.564 72 S HA 0.064 4.509 4.470 -0.041 0.000 0.231 72 S C 0.672 175.187 174.600 -0.141 0.000 1.067 72 S CA 0.389 58.552 58.200 -0.063 0.000 0.908 72 S CB 2.974 66.156 63.200 -0.030 0.000 0.809 72 S HN -0.648 7.755 8.310 -0.059 -0.128 0.491 73 G N 2.495 111.194 108.800 -0.169 0.000 2.164 73 G HA2 -0.366 3.557 3.960 -0.186 0.000 0.212 73 G HA3 -0.366 3.447 3.960 -0.245 0.000 0.212 73 G C -1.847 173.018 174.900 -0.059 0.000 1.031 73 G CA 0.001 44.997 45.100 -0.173 0.000 0.730 73 G HN 0.276 8.387 8.290 -0.148 0.090 0.501 74 A N -1.136 121.559 122.820 -0.208 0.000 2.312 74 A HA 0.873 5.278 4.320 -0.174 -0.189 0.328 74 A C -2.007 175.078 177.584 -0.831 0.000 1.158 74 A CA -1.963 49.832 52.037 -0.404 0.000 0.821 74 A CB 3.080 21.820 19.000 -0.434 0.000 1.170 74 A HN -0.721 7.297 8.150 -0.221 0.000 0.490 75 L N 2.695 123.351 121.223 -0.944 0.000 2.280 75 L HA 0.604 4.559 4.340 -0.920 -0.167 0.287 75 L C -1.713 174.634 176.870 -0.871 0.000 1.023 75 L CA -1.440 52.766 54.840 -1.056 0.000 0.819 75 L CB 2.530 43.712 42.059 -1.461 0.000 1.212 75 L HN -0.105 7.667 8.230 -0.762 0.000 0.420 76 Y N 6.952 127.069 120.300 -0.304 0.000 2.353 76 Y HA 0.370 4.987 4.550 -0.230 -0.204 0.340 76 Y C -0.618 175.156 175.900 -0.210 0.000 0.972 76 Y CA -1.775 56.192 58.100 -0.222 0.000 1.157 76 Y CB 0.290 38.664 38.460 -0.142 0.000 1.157 76 Y HN 0.120 8.043 8.280 -0.595 0.000 0.495 77 I N 2.790 123.303 120.570 -0.094 0.000 2.412 77 I HA 0.174 4.302 4.170 -0.071 0.000 0.296 77 I C -1.139 174.981 176.117 0.006 0.000 0.987 77 I CA -0.928 60.321 61.300 -0.084 0.000 1.180 77 I CB 2.428 40.323 38.000 -0.174 0.000 1.340 77 I HN 0.347 8.492 8.210 -0.108 0.000 0.455 78 S N 5.115 120.840 115.700 0.042 0.000 2.608 78 S HA 0.232 4.715 4.470 0.022 0.000 0.291 78 S C -1.005 173.628 174.600 0.055 0.000 1.146 78 S CA -1.551 56.671 58.200 0.037 0.000 1.043 78 S CB 1.530 64.745 63.200 0.025 0.000 1.037 78 S HN 0.408 8.754 8.310 0.060 0.000 0.520 79 K N -1.356 119.066 120.400 0.037 0.000 3.100 79 K HA -0.447 3.788 4.320 0.029 0.103 0.261 79 K C -0.378 176.259 176.600 0.061 0.000 0.920 79 K CA 0.812 57.121 56.287 0.038 0.000 0.683 79 K CB -2.865 29.651 32.500 0.027 0.000 1.349 79 K HN 0.327 8.591 8.250 0.024 0.000 0.473 80 V N -7.120 112.841 119.914 0.079 0.000 3.552 80 V HA -0.383 3.939 4.120 0.192 -0.087 0.296 80 V C 0.004 176.156 176.094 0.096 0.000 1.193 80 V CA 1.040 63.414 62.300 0.123 0.000 1.314 80 V CB 0.523 32.411 31.823 0.109 0.000 1.053 80 V HN -0.621 7.596 8.190 0.061 0.010 0.507 81 Q N -0.287 119.583 119.800 0.116 0.000 2.397 81 Q HA 0.389 4.764 4.340 0.058 0.000 0.275 81 Q C 0.779 176.837 176.000 0.097 0.000 1.090 81 Q CA -2.697 53.151 55.803 0.076 0.000 0.809 81 Q CB 3.786 32.544 28.738 0.033 0.000 1.362 81 Q HN -0.208 8.623 8.270 0.174 -0.456 0.431 82 K N 4.254 124.698 120.400 0.073 0.000 2.144 82 K HA -0.537 3.831 4.320 0.081 0.000 0.209 82 K C 1.818 178.480 176.600 0.104 0.000 1.047 82 K CA 4.922 61.255 56.287 0.078 0.000 0.927 82 K CB 0.056 32.588 32.500 0.054 0.000 0.716 82 K HN 0.722 9.004 8.250 0.055 0.000 0.454 83 E N -3.485 116.774 120.200 0.099 0.000 2.085 83 E HA -0.372 4.096 4.350 0.115 -0.049 0.194 83 E C 1.720 178.460 176.600 0.233 0.000 0.994 83 E CA 3.103 59.580 56.400 0.128 0.000 0.801 83 E CB -0.930 28.820 29.700 0.083 0.000 0.743 83 E HN 0.144 8.530 8.360 0.072 0.018 0.453 84 D N -3.662 116.897 120.400 0.265 0.000 2.191 84 D HA -0.324 4.677 4.640 0.603 0.000 0.195 84 D C 0.703 177.304 176.300 0.501 0.000 1.003 84 D CA 2.184 56.472 54.000 0.480 0.000 0.867 84 D CB -0.273 40.805 40.800 0.464 0.000 0.926 84 D HN 0.121 8.486 8.370 0.188 0.118 0.450 85 N N -0.667 118.218 118.700 0.308 0.000 2.347 85 N HA -0.290 4.742 4.740 0.273 -0.128 0.278 85 N C -1.216 174.410 175.510 0.193 0.000 1.367 85 N CA 1.020 54.212 53.050 0.237 0.000 0.898 85 N CB -0.874 37.693 38.487 0.133 0.000 1.203 85 N HN -0.470 7.934 8.380 0.239 0.120 0.491 86 S N 0.533 116.362 115.700 0.216 0.000 2.615 86 S HA 0.080 4.547 4.470 -0.005 0.000 0.268 86 S C -1.559 173.068 174.600 0.046 0.000 1.146 86 S CA -0.547 57.653 58.200 0.000 0.000 0.818 86 S CB 3.723 66.740 63.200 -0.305 0.000 1.111 86 S HN -0.227 8.321 8.310 0.396 0.000 0.465 87 T N 4.749 119.286 114.554 -0.029 0.000 2.743 87 T HA -0.076 4.507 4.350 0.177 -0.127 0.290 87 T C -1.148 173.576 174.700 0.040 0.000 0.908 87 T CA 1.256 63.400 62.100 0.072 0.000 1.092 87 T CB -0.375 68.534 68.868 0.068 0.000 0.882 87 T HN 0.102 8.292 8.240 -0.082 0.000 0.531 88 Y N 7.462 127.861 120.300 0.166 0.000 2.316 88 Y HA 0.179 5.087 4.550 0.304 -0.176 0.331 88 Y C -0.321 175.688 175.900 0.180 0.000 1.083 88 Y CA -0.137 58.126 58.100 0.272 0.000 1.206 88 Y CB 1.341 40.050 38.460 0.416 0.000 1.195 88 Y HN 0.677 9.166 8.280 0.547 0.120 0.497 89 I N 2.651 123.375 120.570 0.257 0.000 2.439 89 I HA 0.279 4.670 4.170 -0.005 -0.224 0.283 89 I C -1.135 174.910 176.117 -0.121 0.000 1.023 89 I CA -1.246 60.049 61.300 -0.008 0.000 1.100 89 I CB 2.856 40.723 38.000 -0.222 0.000 1.238 89 I HN 0.241 8.664 8.210 0.355 0.000 0.445 90 M N 8.976 128.398 119.600 -0.296 0.000 2.069 90 M HA 0.345 4.623 4.480 -0.575 -0.143 0.349 90 M C -1.347 174.822 176.300 -0.217 0.000 1.194 90 M CA -0.791 54.187 55.300 -0.537 0.000 1.081 90 M CB 1.194 33.143 32.600 -1.085 0.000 1.500 90 M HN 0.019 8.211 8.290 -0.162 0.000 0.438 91 R N 6.326 126.691 120.500 -0.224 0.000 2.254 91 R HA 0.551 4.918 4.340 -0.289 -0.199 0.318 91 R C -1.100 175.168 176.300 -0.054 0.000 1.031 91 R CA -0.166 55.811 56.100 -0.205 0.000 0.905 91 R CB 1.345 31.484 30.300 -0.269 0.000 1.050 91 R HN 0.339 8.529 8.270 -0.133 0.000 0.456 92 V N 3.530 123.409 119.914 -0.060 0.000 2.709 92 V HA 0.558 4.935 4.120 0.079 -0.210 0.308 92 V C -2.004 174.103 176.094 0.022 0.000 1.062 92 V CA -1.194 61.129 62.300 0.039 0.000 0.901 92 V CB 4.223 36.120 31.823 0.123 0.000 1.003 92 V HN 0.182 8.268 8.190 -0.173 0.000 0.425 93 L N 7.254 128.531 121.223 0.091 0.000 2.259 93 L HA 0.645 5.160 4.340 0.015 -0.166 0.288 93 L C -1.185 175.745 176.870 0.100 0.000 1.051 93 L CA -1.783 53.098 54.840 0.068 0.000 0.824 93 L CB 0.894 42.999 42.059 0.077 0.000 1.206 93 L HN 0.049 8.369 8.230 0.151 0.000 0.429 94 K N 6.300 126.737 120.400 0.060 0.000 2.436 94 K HA -0.159 4.233 4.320 0.120 0.000 0.275 94 K C 1.382 178.019 176.600 0.061 0.000 0.999 94 K CA 0.873 57.204 56.287 0.074 0.000 0.980 94 K CB 0.255 32.778 32.500 0.038 0.000 0.919 94 K HN -0.032 8.229 8.250 0.017 0.000 0.484 95 K N 5.342 125.782 120.400 0.067 0.000 2.020 95 K HA -0.364 3.981 4.320 0.042 0.000 0.212 95 K C 1.345 177.962 176.600 0.028 0.000 1.050 95 K CA 3.244 59.557 56.287 0.043 0.000 0.929 95 K CB -0.154 32.367 32.500 0.036 0.000 0.714 95 K HN 0.603 8.905 8.250 0.086 0.000 0.443 96 T N -4.733 109.836 114.554 0.025 0.000 2.792 96 T HA -0.224 4.134 4.350 0.013 0.000 0.268 96 T C 0.599 175.304 174.700 0.009 0.000 1.059 96 T CA 1.285 63.393 62.100 0.015 0.000 1.136 96 T CB 0.115 68.990 68.868 0.012 0.000 0.846 96 T HN -0.132 8.128 8.240 0.032 0.000 0.489 97 G N -0.801 108.005 108.800 0.010 0.000 2.337 97 G HA2 -0.273 3.692 3.960 0.008 0.000 0.134 97 G HA3 -0.273 3.688 3.960 0.001 0.000 0.134 97 G C -1.605 173.290 174.900 -0.009 0.000 1.052 97 G CA -0.630 44.472 45.100 0.003 0.000 0.737 97 G HN -0.373 7.764 8.290 0.017 0.163 0.485 98 N N -0.777 117.915 118.700 -0.012 0.000 2.545 98 N HA 0.213 4.929 4.740 -0.041 0.000 0.289 98 N C -2.472 173.007 175.510 -0.052 0.000 1.279 98 N CA -1.201 51.827 53.050 -0.037 0.000 0.824 98 N CB 3.197 41.658 38.487 -0.044 0.000 1.395 98 N HN -0.497 7.883 8.380 -0.000 0.000 0.526 99 E N -0.749 119.395 120.200 -0.093 0.000 2.302 99 E HA 0.326 4.783 4.350 -0.110 -0.172 0.263 99 E C -1.676 174.791 176.600 -0.220 0.000 0.897 99 E CA -0.696 55.627 56.400 -0.129 0.000 0.809 99 E CB 1.861 31.495 29.700 -0.109 0.000 1.270 99 E HN 0.232 8.532 8.360 -0.100 0.000 0.410 100 Q N 4.907 124.518 119.800 -0.316 0.000 2.297 100 Q HA 0.235 4.303 4.340 -0.454 0.000 0.268 100 Q C -1.658 173.942 176.000 -0.666 0.000 1.045 100 Q CA -2.065 53.415 55.803 -0.540 0.000 0.861 100 Q CB 3.661 31.958 28.738 -0.735 0.000 1.344 100 Q HN 0.040 8.150 8.270 -0.267 0.000 0.452 101 E N 0.424 120.163 120.200 -0.769 0.000 2.294 101 E HA 0.381 4.600 4.350 -0.559 -0.205 0.272 101 E C -1.323 174.930 176.600 -0.578 0.000 0.896 101 E CA -1.403 54.627 56.400 -0.617 0.000 0.802 101 E CB 1.895 31.317 29.700 -0.463 0.000 1.267 101 E HN 0.085 7.985 8.360 -0.766 0.000 0.406 102 W N 2.686 123.836 121.300 -0.250 0.000 2.225 102 W HA 0.212 4.760 4.660 -0.187 0.000 0.377 102 W C -0.678 175.737 176.519 -0.174 0.000 1.418 102 W CA -0.199 57.022 57.345 -0.207 0.000 1.562 102 W CB 2.103 31.440 29.460 -0.205 0.000 1.297 102 W HN -0.469 7.697 8.180 -0.023 0.000 0.686 103 K N -2.168 118.316 120.400 0.139 0.000 2.513 103 K HA 0.834 5.447 4.320 0.105 -0.230 0.251 103 K C -1.615 175.075 176.600 0.150 0.000 0.939 103 K CA -0.888 55.460 56.287 0.102 0.000 0.793 103 K CB 3.807 36.333 32.500 0.043 0.000 1.241 103 K HN 0.291 8.649 8.250 0.179 0.000 0.431 104 I N 3.086 123.791 120.570 0.225 0.000 2.531 104 I HA 0.281 4.797 4.170 0.207 -0.222 0.283 104 I C -1.454 174.837 176.117 0.291 0.000 1.083 104 I CA -0.524 60.921 61.300 0.241 0.000 1.071 104 I CB 3.318 41.448 38.000 0.218 0.000 1.210 104 I HN 0.880 9.151 8.210 0.260 0.095 0.450 105 K N 8.726 129.261 120.400 0.225 0.000 2.127 105 K HA 0.045 4.614 4.320 0.174 -0.144 0.261 105 K C -0.864 175.773 176.600 0.062 0.000 1.129 105 K CA -0.731 55.620 56.287 0.107 0.000 0.993 105 K CB -0.446 31.976 32.500 -0.131 0.000 1.410 105 K HN 0.383 8.804 8.250 0.286 0.000 0.380 106 L N 6.437 127.786 121.223 0.210 0.000 2.540 106 L HA -0.207 4.173 4.340 0.066 0.000 0.276 106 L C -1.106 175.818 176.870 0.091 0.000 1.212 106 L CA 1.244 56.173 54.840 0.149 0.000 0.893 106 L CB 0.392 42.615 42.059 0.274 0.000 1.138 106 L HN -0.227 8.244 8.230 0.402 0.000 0.491 107 Q N 7.393 127.216 119.800 0.039 0.000 2.347 107 Q HA 0.248 4.607 4.340 0.032 0.000 0.265 107 Q C -2.136 173.887 176.000 0.038 0.000 1.024 107 Q CA -1.323 54.493 55.803 0.023 0.000 0.731 107 Q CB 2.210 30.937 28.738 -0.018 0.000 1.245 107 Q HN 0.186 8.474 8.270 0.030 0.000 0.472 108 V N 6.931 126.878 119.914 0.054 0.000 2.567 108 V HA 0.539 4.890 4.120 0.044 -0.204 0.289 108 V C -0.325 175.792 176.094 0.039 0.000 1.049 108 V CA -0.908 61.423 62.300 0.051 0.000 0.969 108 V CB 1.125 32.990 31.823 0.071 0.000 0.995 108 V HN 0.318 8.547 8.190 0.066 0.000 0.471 109 L N 4.271 125.513 121.223 0.032 0.000 2.279 109 L HA 0.500 4.856 4.340 0.026 0.000 0.262 109 L C -1.532 175.352 176.870 0.024 0.000 1.019 109 L CA -2.247 52.609 54.840 0.026 0.000 0.823 109 L CB 3.424 45.496 42.059 0.022 0.000 1.358 109 L HN 0.526 8.774 8.230 0.031 0.000 0.432 110 D N -1.540 118.872 120.400 0.021 0.000 2.177 110 D HA 0.294 4.946 4.640 0.020 0.000 0.247 110 D C -1.226 175.083 176.300 0.015 0.000 1.063 110 D CA -2.751 51.260 54.000 0.018 0.000 0.867 110 D CB 0.135 40.945 40.800 0.017 0.000 1.168 110 D HN -0.028 8.355 8.370 0.020 0.000 0.445 111 P HA -0.113 4.313 4.420 0.011 0.000 0.214 111 P C 0.347 177.653 177.300 0.010 0.000 1.162 111 P CA 0.374 63.481 63.100 0.011 0.000 0.874 111 P CB 0.170 31.876 31.700 0.010 0.000 0.784 112 V N 0.947 120.866 119.914 0.010 0.000 2.726 112 V HA -0.133 3.991 4.120 0.007 0.000 0.304 112 V C -1.295 174.805 176.094 0.009 0.000 1.115 112 V CA -0.685 61.620 62.300 0.008 0.000 1.264 112 V CB 0.592 32.420 31.823 0.008 0.000 0.867 112 V HN -0.364 7.832 8.190 0.010 0.000 0.498 113 P HA 0.114 4.539 4.420 0.008 0.000 0.296 113 P C -2.127 175.178 177.300 0.008 0.000 1.295 113 P CA -0.193 62.911 63.100 0.008 0.000 0.754 113 P CB 0.786 32.490 31.700 0.006 0.000 1.311 114 K N -2.433 117.972 120.400 0.007 0.000 2.469 114 K HA 0.308 4.632 4.320 0.007 0.000 0.254 114 K C -2.035 174.568 176.600 0.007 0.000 0.939 114 K CA -2.278 54.013 56.287 0.007 0.000 0.812 114 K CB 0.344 32.849 32.500 0.008 0.000 1.301 114 K HN -0.117 8.137 8.250 0.007 0.000 0.433 115 P HA 0.124 4.547 4.420 0.005 0.000 0.275 115 P C -1.285 176.018 177.300 0.006 0.000 1.270 115 P CA -0.604 62.499 63.100 0.005 0.000 0.791 115 P CB 0.413 32.116 31.700 0.005 0.000 1.089 116 V N 0.806 120.723 119.914 0.005 0.000 2.270 116 V HA 0.155 4.278 4.120 0.005 0.000 0.263 116 V C -0.529 175.568 176.094 0.005 0.000 1.066 116 V CA -0.607 61.696 62.300 0.005 0.000 0.857 116 V CB -0.880 30.946 31.823 0.004 0.000 1.099 116 V HN 0.163 8.356 8.190 0.005 0.000 0.476 117 I N 7.980 128.553 120.570 0.005 0.000 2.325 117 I HA 0.102 4.274 4.170 0.005 0.000 0.291 117 I C -0.667 175.453 176.117 0.005 0.000 1.019 117 I CA -0.322 60.981 61.300 0.005 0.000 1.302 117 I CB 0.161 38.164 38.000 0.006 0.000 1.401 117 I HN 0.075 8.288 8.210 0.006 0.000 0.485 118 K N 8.030 128.433 120.400 0.005 0.000 2.318 118 K HA 0.307 4.630 4.320 0.005 0.000 0.249 118 K C -1.201 175.402 176.600 0.004 0.000 0.942 118 K CA -0.701 55.589 56.287 0.004 0.000 0.808 118 K CB 1.924 34.427 32.500 0.004 0.000 1.189 118 K HN 0.227 8.480 8.250 0.004 0.000 0.428 119 I N 0.412 120.985 120.570 0.004 0.000 2.433 119 I HA 0.247 4.419 4.170 0.004 0.000 0.292 119 I C -0.560 175.559 176.117 0.004 0.000 1.001 119 I CA -0.622 60.681 61.300 0.004 0.000 1.119 119 I CB 1.167 39.170 38.000 0.004 0.000 1.289 119 I HN 0.113 8.326 8.210 0.004 0.000 0.438 120 E N 6.360 126.562 120.200 0.003 0.000 2.149 120 E HA 0.122 4.474 4.350 0.003 0.000 0.255 120 E C -0.463 176.138 176.600 0.003 0.000 0.888 120 E CA -0.642 55.760 56.400 0.003 0.000 0.742 120 E CB 0.644 30.346 29.700 0.003 0.000 1.164 120 E HN 0.207 8.569 8.360 0.003 0.000 0.422 121 K N 0.000 120.402 120.400 0.003 0.000 2.780 121 K HA 0.000 4.322 4.320 0.003 0.000 0.191 121 K CA 0.000 56.289 56.287 0.003 0.000 0.838 121 K CB 0.000 32.502 32.500 0.003 0.000 1.064 121 K HN 0.000 8.252 8.250 0.003 0.000 0.543