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 3drc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISLIAALAV DRVIGMENAM PWNLPADLAW FKRNTLDKPV IMGRHTWESI DATA SEQUENCE GRPLPGRKNI ILSSQPGTDD RVTWVKSVDE AIAACGDVPE IMVIGGGRVY DATA SEQUENCE EQFLPKAQKL YLTHIDAEVE GDTHFPDYEP DDWESVFSEF HDADAQNSHS DATA SEQUENCE YCFEILERR 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 0.000 176.348 176.300 0.080 0.000 1.140 1 M CA 0.000 55.339 55.300 0.065 0.000 0.988 1 M CB 0.000 32.636 32.600 0.060 0.000 1.302 2 I N 3.060 123.700 120.570 0.116 0.000 2.377 2 I HA 0.523 4.694 4.170 0.001 0.000 0.293 2 I C -0.333 175.884 176.117 0.167 0.000 0.987 2 I CA -0.382 60.996 61.300 0.130 0.000 1.185 2 I CB 2.199 40.312 38.000 0.189 0.000 1.341 2 I HN 0.627 8.837 8.210 -0.000 0.000 0.455 3 S N 6.314 122.099 115.700 0.143 0.000 2.542 3 S HA 0.695 5.165 4.470 0.001 0.000 0.293 3 S C -0.883 173.823 174.600 0.177 0.000 1.089 3 S CA -0.635 57.696 58.200 0.218 0.000 0.961 3 S CB 2.120 65.525 63.200 0.342 0.000 1.062 3 S HN 0.208 8.518 8.310 -0.000 0.000 0.483 4 L N 2.292 123.656 121.223 0.235 0.000 2.329 4 L HA 0.645 4.986 4.340 0.001 0.000 0.279 4 L C -0.554 176.450 176.870 0.223 0.000 1.014 4 L CA -0.381 54.610 54.840 0.252 0.000 0.814 4 L CB 1.338 43.565 42.059 0.280 0.000 1.257 4 L HN 0.709 8.939 8.230 -0.000 0.000 0.424 5 I N 2.423 123.132 120.570 0.231 0.000 2.466 5 I HA 0.855 5.025 4.170 0.001 0.000 0.289 5 I C -1.030 175.230 176.117 0.238 0.000 1.026 5 I CA -0.167 61.245 61.300 0.186 0.000 1.078 5 I CB 1.455 39.478 38.000 0.039 0.000 1.249 5 I HN 0.720 8.930 8.210 -0.000 0.000 0.429 6 A N 5.418 128.279 122.820 0.069 0.000 2.594 6 A HA 0.901 5.222 4.320 0.001 0.000 0.295 6 A C -1.620 175.939 177.584 -0.041 0.000 1.071 6 A CA -0.471 51.576 52.037 0.017 0.000 0.685 6 A CB 1.658 20.391 19.000 -0.445 0.000 1.285 6 A HN 0.932 9.082 8.150 -0.000 0.000 0.405 7 A N 1.495 124.345 122.820 0.049 0.000 2.287 7 A HA 0.711 5.031 4.320 0.001 0.000 0.317 7 A C -0.809 176.798 177.584 0.038 0.000 1.220 7 A CA -0.324 51.713 52.037 -0.001 0.000 0.835 7 A CB 0.169 19.230 19.000 0.102 0.000 1.180 7 A HN 0.835 8.985 8.150 -0.000 0.000 0.500 8 L N 2.312 123.475 121.223 -0.100 0.000 2.346 8 L HA 0.753 5.093 4.340 0.001 0.000 0.276 8 L C 0.627 177.518 176.870 0.034 0.000 1.006 8 L CA -0.657 54.185 54.840 0.002 0.000 0.817 8 L CB 1.796 43.815 42.059 -0.068 0.000 1.272 8 L HN 0.771 9.001 8.230 -0.000 0.000 0.421 9 A N 2.143 125.065 122.820 0.171 0.000 2.336 9 A HA 0.647 4.968 4.320 0.001 0.000 0.291 9 A C 0.120 177.779 177.584 0.126 0.000 1.266 9 A CA -0.451 51.679 52.037 0.156 0.000 0.891 9 A CB 0.872 20.043 19.000 0.284 0.000 1.366 9 A HN 0.636 8.786 8.150 -0.000 0.000 0.507 10 V N -1.417 118.563 119.914 0.110 0.000 2.814 10 V HA 0.262 4.383 4.120 0.001 0.000 0.307 10 V C -0.060 176.115 176.094 0.135 0.000 1.089 10 V CA 0.982 63.346 62.300 0.107 0.000 1.212 10 V CB -0.126 31.749 31.823 0.087 0.000 0.912 10 V HN 0.936 9.126 8.190 -0.000 0.000 0.497 11 D N 2.362 122.846 120.400 0.141 0.000 3.090 11 D HA -0.216 4.424 4.640 0.001 0.000 0.215 11 D C 0.840 177.312 176.300 0.286 0.000 1.140 11 D CA 1.236 55.346 54.000 0.183 0.000 0.937 11 D CB -1.104 39.808 40.800 0.188 0.000 1.108 11 D HN 1.090 9.460 8.370 -0.000 0.000 0.420 12 R N -2.844 117.802 120.500 0.243 0.000 3.878 12 R HA -0.207 4.134 4.340 0.001 0.000 0.330 12 R C -0.030 176.422 176.300 0.253 0.000 1.186 12 R CA 0.839 57.111 56.100 0.288 0.000 0.885 12 R CB -2.288 28.231 30.300 0.366 0.000 1.377 12 R HN 0.236 8.506 8.270 -0.000 0.000 0.523 13 V N 2.644 122.635 119.914 0.127 0.000 2.637 13 V HA 0.286 4.407 4.120 0.001 0.000 0.296 13 V C 1.000 177.126 176.094 0.054 0.000 1.046 13 V CA 0.412 62.656 62.300 -0.094 0.000 1.066 13 V CB 0.884 32.656 31.823 -0.085 0.000 0.968 13 V HN 0.282 8.472 8.190 -0.000 0.000 0.483 14 I N 1.471 122.061 120.570 0.033 0.000 3.108 14 I HA 0.921 5.091 4.170 0.001 0.000 0.312 14 I C 0.541 176.672 176.117 0.024 0.000 1.095 14 I CA -0.990 60.383 61.300 0.123 0.000 1.000 14 I CB 1.920 40.083 38.000 0.271 0.000 1.229 14 I HN 0.608 8.818 8.210 -0.000 0.000 0.454 15 G N 1.449 110.258 108.800 0.015 0.000 2.544 15 G HA2 0.332 4.292 3.960 0.001 0.000 0.242 15 G HA3 0.332 4.292 3.960 0.001 0.000 0.242 15 G C -0.133 174.742 174.900 -0.042 0.000 1.247 15 G CA -0.483 44.580 45.100 -0.061 0.000 0.840 15 G HN 0.906 9.196 8.290 -0.000 0.000 0.578 16 M N 0.096 119.640 119.600 -0.093 0.000 2.971 16 M HA 0.321 4.802 4.480 0.001 0.000 0.238 16 M C 1.697 177.862 176.300 -0.224 0.000 1.582 16 M CA 0.901 56.117 55.300 -0.140 0.000 1.223 16 M CB 0.585 33.109 32.600 -0.126 0.000 1.238 16 M HN 0.720 9.010 8.290 -0.000 0.000 0.568 17 E N -0.553 119.555 120.200 -0.153 0.000 3.297 17 E HA 0.167 4.518 4.350 0.001 0.000 0.232 17 E C -0.348 176.220 176.600 -0.053 0.000 1.143 17 E CA -0.167 56.174 56.400 -0.097 0.000 1.741 17 E CB 0.458 30.105 29.700 -0.089 0.000 1.925 17 E HN 0.418 8.778 8.360 -0.000 0.000 0.924 18 N N 0.962 119.615 118.700 -0.078 0.000 2.503 18 N HA 0.376 5.116 4.740 0.001 0.000 0.267 18 N C -0.533 174.899 175.510 -0.129 0.000 1.214 18 N CA -0.029 52.969 53.050 -0.086 0.000 0.959 18 N CB 1.178 39.614 38.487 -0.084 0.000 1.142 18 N HN 0.277 8.657 8.380 -0.000 0.000 0.455 19 A N 2.041 124.777 122.820 -0.138 0.000 2.520 19 A HA 0.058 4.378 4.320 0.001 0.000 0.235 19 A C 0.387 177.794 177.584 -0.295 0.000 1.065 19 A CA 0.045 51.965 52.037 -0.196 0.000 0.764 19 A CB 0.120 19.021 19.000 -0.166 0.000 1.002 19 A HN 0.543 8.693 8.150 -0.000 0.000 0.502 20 M N 3.143 122.451 119.600 -0.487 0.000 2.238 20 M HA 0.186 4.667 4.480 0.001 0.000 0.347 20 M C -1.816 174.027 176.300 -0.762 0.000 1.173 20 M CA -2.109 52.696 55.300 -0.826 0.000 1.147 20 M CB 0.089 31.738 32.600 -1.585 0.000 1.547 20 M HN 0.436 8.726 8.290 -0.000 0.000 0.455 21 P HA 0.160 4.580 4.420 -0.000 0.000 0.230 21 P C -1.535 175.773 177.300 0.013 0.000 1.791 21 P CA 0.122 63.096 63.100 -0.210 0.000 1.020 21 P CB -0.833 30.810 31.700 -0.094 0.000 1.977 22 W N -0.037 121.271 121.300 0.014 0.000 3.066 22 W HA 0.549 5.210 4.660 0.001 0.000 0.330 22 W C -1.982 174.556 176.519 0.031 0.000 1.253 22 W CA -1.492 55.892 57.345 0.064 0.000 1.187 22 W CB 0.003 29.416 29.460 -0.079 0.000 1.434 22 W HN -0.117 8.063 8.180 -0.000 0.000 0.572 23 N N 1.622 120.562 118.700 0.399 0.000 2.576 23 N HA 0.495 5.236 4.740 0.001 0.000 0.269 23 N C -1.897 173.683 175.510 0.118 0.000 1.058 23 N CA -0.439 52.742 53.050 0.218 0.000 0.860 23 N CB 0.687 39.245 38.487 0.119 0.000 1.249 23 N HN 0.631 9.011 8.380 -0.000 0.000 0.525 24 L N 5.080 126.335 121.223 0.053 0.000 2.488 24 L HA 0.440 4.780 4.340 0.001 0.000 0.250 24 L C -1.519 175.278 176.870 -0.122 0.000 1.280 24 L CA -1.472 53.279 54.840 -0.148 0.000 0.929 24 L CB 1.819 43.645 42.059 -0.388 0.000 1.200 24 L HN 0.325 8.555 8.230 -0.000 0.000 0.495 25 P HA -0.185 4.235 4.420 -0.000 0.000 0.219 25 P C 1.466 178.740 177.300 -0.044 0.000 1.146 25 P CA 1.149 64.228 63.100 -0.034 0.000 0.808 25 P CB 0.433 32.126 31.700 -0.012 0.000 0.779 26 A N 0.164 122.907 122.820 -0.128 0.000 1.969 26 A HA -0.211 4.110 4.320 0.001 0.000 0.218 26 A C 2.160 179.761 177.584 0.029 0.000 1.169 26 A CA 2.075 54.068 52.037 -0.073 0.000 0.635 26 A CB -1.532 17.349 19.000 -0.198 0.000 0.810 26 A HN 0.207 8.357 8.150 -0.000 0.000 0.445 27 D N -0.410 119.921 120.400 -0.114 0.000 2.149 27 D HA -0.059 4.581 4.640 0.001 0.000 0.201 27 D C 1.788 178.205 176.300 0.195 0.000 0.972 27 D CA 0.814 54.867 54.000 0.087 0.000 0.835 27 D CB -0.158 40.578 40.800 -0.106 0.000 0.966 27 D HN 0.400 8.770 8.370 -0.000 0.000 0.476 28 L N 0.039 121.318 121.223 0.093 0.000 2.141 28 L HA -0.046 4.295 4.340 0.001 0.000 0.209 28 L C 2.545 179.525 176.870 0.183 0.000 1.094 28 L CA 0.965 55.881 54.840 0.126 0.000 0.763 28 L CB -0.496 41.591 42.059 0.047 0.000 0.908 28 L HN 0.120 8.350 8.230 -0.000 0.000 0.437 29 A N -0.092 122.806 122.820 0.130 0.000 1.898 29 A HA -0.258 4.062 4.320 0.001 0.000 0.216 29 A C 2.162 179.803 177.584 0.096 0.000 1.181 29 A CA 1.314 53.409 52.037 0.097 0.000 0.620 29 A CB -0.969 18.078 19.000 0.078 0.000 0.819 29 A HN 0.694 8.844 8.150 -0.000 0.000 0.442 30 W N -0.127 121.118 121.300 -0.092 0.000 2.358 30 W HA -0.248 4.413 4.660 0.001 0.000 0.303 30 W C 1.825 178.261 176.519 -0.138 0.000 1.208 30 W CA 1.863 59.063 57.345 -0.241 0.000 1.274 30 W CB -0.600 28.522 29.460 -0.564 0.000 1.138 30 W HN 0.390 8.570 8.180 -0.000 0.000 0.515 31 F N 2.198 122.128 119.950 -0.033 0.000 2.102 31 F HA -0.193 4.335 4.527 0.001 0.000 0.298 31 F C 2.696 178.369 175.800 -0.212 0.000 1.105 31 F CA 2.972 60.888 58.000 -0.141 0.000 1.239 31 F CB -0.791 38.208 39.000 -0.002 0.000 0.991 31 F HN -0.200 8.100 8.300 -0.000 0.000 0.474 32 K N 0.382 120.764 120.400 -0.029 0.000 2.026 32 K HA -0.239 4.082 4.320 0.001 0.000 0.208 32 K C 2.536 178.967 176.600 -0.282 0.000 1.048 32 K CA 1.476 57.673 56.287 -0.151 0.000 0.929 32 K CB -0.394 32.108 32.500 0.004 0.000 0.713 32 K HN 0.231 8.481 8.250 -0.000 0.000 0.439 33 R N 0.495 120.841 120.500 -0.257 0.000 2.105 33 R HA -0.131 4.210 4.340 0.001 0.000 0.239 33 R C 1.304 177.350 176.300 -0.424 0.000 1.135 33 R CA 1.792 57.717 56.100 -0.292 0.000 0.967 33 R CB -0.198 29.955 30.300 -0.244 0.000 0.861 33 R HN 0.309 8.579 8.270 -0.000 0.000 0.442 34 N N -0.424 117.897 118.700 -0.633 0.000 2.422 34 N HA -0.054 4.686 4.740 0.001 0.000 0.181 34 N C 1.070 176.174 175.510 -0.677 0.000 1.080 34 N CA 1.452 54.059 53.050 -0.738 0.000 0.893 34 N CB 0.620 38.437 38.487 -1.117 0.000 0.973 34 N HN 0.460 8.840 8.380 -0.000 0.000 0.456 35 T N -2.595 111.570 114.554 -0.648 0.000 2.971 35 T HA 0.191 4.542 4.350 0.001 0.000 0.252 35 T C 0.715 175.190 174.700 -0.376 0.000 1.022 35 T CA -0.378 61.375 62.100 -0.577 0.000 0.980 35 T CB 0.108 68.482 68.868 -0.822 0.000 1.044 35 T HN -0.132 8.108 8.240 -0.000 0.000 0.501 36 L N 3.295 124.326 121.223 -0.319 0.000 2.525 36 L HA 0.171 4.512 4.340 0.001 0.000 0.278 36 L C 0.118 176.885 176.870 -0.173 0.000 1.218 36 L CA 1.291 56.006 54.840 -0.209 0.000 0.878 36 L CB -0.390 41.567 42.059 -0.170 0.000 1.127 36 L HN 0.326 8.556 8.230 -0.000 0.000 0.492 37 D N 1.599 121.920 120.400 -0.131 0.000 3.090 37 D HA -0.195 4.446 4.640 0.001 0.000 0.215 37 D C -0.246 175.986 176.300 -0.113 0.000 1.140 37 D CA 1.004 54.940 54.000 -0.107 0.000 0.937 37 D CB -0.776 39.967 40.800 -0.095 0.000 1.108 37 D HN 0.615 8.985 8.370 -0.000 0.000 0.420 38 K N -0.306 120.011 120.400 -0.138 0.000 2.443 38 K HA 0.571 4.891 4.320 0.001 0.000 0.251 38 K C -2.764 173.758 176.600 -0.130 0.000 0.972 38 K CA -1.733 54.473 56.287 -0.135 0.000 0.833 38 K CB 2.622 35.017 32.500 -0.176 0.000 1.317 38 K HN -0.224 8.026 8.250 -0.000 0.000 0.441 39 P HA 0.119 4.539 4.420 -0.000 0.000 0.278 39 P C -1.057 176.164 177.300 -0.131 0.000 1.238 39 P CA -0.636 62.399 63.100 -0.107 0.000 0.794 39 P CB 0.876 32.524 31.700 -0.087 0.000 0.955 40 V N 0.741 120.580 119.914 -0.126 0.000 2.588 40 V HA 0.620 4.740 4.120 0.001 0.000 0.304 40 V C -0.507 175.511 176.094 -0.127 0.000 1.042 40 V CA -0.843 61.382 62.300 -0.125 0.000 0.877 40 V CB 1.615 33.386 31.823 -0.087 0.000 0.996 40 V HN 0.294 8.484 8.190 -0.000 0.000 0.425 41 I N 6.468 126.941 120.570 -0.161 0.000 2.354 41 I HA 0.676 4.847 4.170 0.001 0.000 0.292 41 I C 0.083 176.116 176.117 -0.141 0.000 0.989 41 I CA -0.477 60.712 61.300 -0.185 0.000 1.188 41 I CB 1.716 39.529 38.000 -0.312 0.000 1.342 41 I HN 0.885 9.095 8.210 -0.000 0.000 0.457 42 M N 4.168 123.709 119.600 -0.100 0.000 2.618 42 M HA 0.800 5.281 4.480 0.001 0.000 0.281 42 M C -0.518 175.763 176.300 -0.033 0.000 1.267 42 M CA -0.646 54.621 55.300 -0.056 0.000 0.845 42 M CB 2.069 34.675 32.600 0.009 0.000 1.732 42 M HN 0.476 8.766 8.290 -0.000 0.000 0.461 43 G N 0.650 109.453 108.800 0.005 0.000 2.557 43 G HA2 0.418 4.379 3.960 0.001 0.000 0.292 43 G HA3 0.418 4.379 3.960 0.001 0.000 0.292 43 G C 0.138 175.090 174.900 0.085 0.000 1.237 43 G CA -0.602 44.527 45.100 0.048 0.000 0.978 43 G HN 0.986 9.276 8.290 -0.000 0.000 0.498 44 R N -1.271 119.276 120.500 0.077 0.000 2.096 44 R HA -0.079 4.262 4.340 0.001 0.000 0.235 44 R C 2.184 178.514 176.300 0.050 0.000 1.127 44 R CA 1.924 58.075 56.100 0.084 0.000 0.968 44 R CB -0.543 29.757 30.300 0.000 0.000 0.861 44 R HN 0.777 9.047 8.270 -0.000 0.000 0.440 45 H N -1.508 117.636 119.070 0.123 0.000 2.395 45 H HA 0.006 4.563 4.556 0.001 0.000 0.299 45 H C 1.816 177.179 175.328 0.058 0.000 1.070 45 H CA 1.907 58.001 56.048 0.077 0.000 1.356 45 H CB 0.045 29.830 29.762 0.038 0.000 1.401 45 H HN 0.178 8.458 8.280 -0.000 0.000 0.524 46 T N 0.769 115.429 114.554 0.177 0.000 2.684 46 T HA -0.236 4.114 4.350 0.001 0.000 0.267 46 T C 1.790 176.558 174.700 0.113 0.000 1.036 46 T CA 1.330 63.492 62.100 0.104 0.000 1.148 46 T CB -0.412 68.497 68.868 0.069 0.000 0.863 46 T HN 0.579 8.819 8.240 -0.000 0.000 0.436 47 W N 2.313 123.596 121.300 -0.028 0.000 2.335 47 W HA -0.164 4.497 4.660 0.001 0.000 0.311 47 W C 1.765 178.276 176.519 -0.013 0.000 1.213 47 W CA 1.234 58.554 57.345 -0.043 0.000 1.274 47 W CB -0.085 29.333 29.460 -0.071 0.000 1.148 47 W HN 0.279 8.459 8.180 -0.000 0.000 0.498 48 E N 0.368 120.465 120.200 -0.172 0.000 2.106 48 E HA -0.151 4.200 4.350 0.001 0.000 0.192 48 E C 2.214 178.679 176.600 -0.225 0.000 0.984 48 E CA 1.509 57.748 56.400 -0.269 0.000 0.806 48 E CB -0.700 28.965 29.700 -0.058 0.000 0.750 48 E HN 0.208 8.568 8.360 -0.000 0.000 0.458 49 S N 0.852 116.477 115.700 -0.126 0.000 2.406 49 S HA -0.021 4.449 4.470 0.001 0.000 0.228 49 S C 2.104 176.607 174.600 -0.163 0.000 1.020 49 S CA 0.492 58.622 58.200 -0.117 0.000 0.965 49 S CB -0.085 63.072 63.200 -0.072 0.000 0.798 49 S HN 0.197 8.507 8.310 -0.000 0.000 0.488 50 I N 0.527 120.977 120.570 -0.200 0.000 2.233 50 I HA -0.012 4.158 4.170 0.001 0.000 0.243 50 I C 2.212 178.161 176.117 -0.278 0.000 1.093 50 I CA 1.018 62.197 61.300 -0.201 0.000 1.380 50 I CB -0.601 37.321 38.000 -0.129 0.000 1.067 50 I HN 0.474 8.684 8.210 -0.000 0.000 0.413 51 G N 1.653 110.162 108.800 -0.486 0.000 2.176 51 G HA2 -0.274 3.687 3.960 0.001 0.000 0.253 51 G HA3 -0.274 3.687 3.960 0.001 0.000 0.253 51 G C 0.441 175.041 174.900 -0.499 0.000 0.979 51 G CA 0.410 45.217 45.100 -0.489 0.000 0.641 51 G HN 0.615 8.905 8.290 -0.000 0.000 0.530 52 R N -1.539 118.661 120.500 -0.500 0.000 2.741 52 R HA 0.567 4.908 4.340 0.001 0.000 0.276 52 R C -3.509 172.780 176.300 -0.020 0.000 1.028 52 R CA -1.595 54.370 56.100 -0.226 0.000 0.865 52 R CB 0.249 30.497 30.300 -0.087 0.000 1.268 52 R HN 0.034 8.304 8.270 -0.000 0.000 0.475 53 P HA 0.156 4.576 4.420 -0.000 0.000 0.271 53 P C -0.567 176.810 177.300 0.128 0.000 1.216 53 P CA -0.293 62.968 63.100 0.269 0.000 0.771 53 P CB 0.489 32.300 31.700 0.185 0.000 0.864 54 L N 5.840 127.135 121.223 0.120 0.000 2.360 54 L HA 0.251 4.591 4.340 0.001 0.000 0.276 54 L C -1.836 175.061 176.870 0.044 0.000 1.121 54 L CA -1.851 53.041 54.840 0.085 0.000 0.845 54 L CB 0.187 42.314 42.059 0.113 0.000 1.143 54 L HN 0.229 8.459 8.230 -0.000 0.000 0.452 55 P HA 0.100 4.520 4.420 -0.000 0.000 0.271 55 P C 0.741 178.032 177.300 -0.014 0.000 1.218 55 P CA 0.147 63.252 63.100 0.008 0.000 0.780 55 P CB 0.942 32.646 31.700 0.006 0.000 0.901 56 G N 1.183 109.968 108.800 -0.024 0.000 2.168 56 G HA2 -0.275 3.685 3.960 0.001 0.000 0.263 56 G HA3 -0.275 3.685 3.960 0.001 0.000 0.263 56 G C 0.135 174.998 174.900 -0.061 0.000 0.977 56 G CA 0.052 45.127 45.100 -0.043 0.000 0.659 56 G HN 0.635 8.925 8.290 -0.000 0.000 0.533 57 R N -0.774 119.693 120.500 -0.055 0.000 2.795 57 R HA 0.582 4.922 4.340 0.001 0.000 0.275 57 R C -0.215 176.048 176.300 -0.061 0.000 0.981 57 R CA -0.926 55.131 56.100 -0.072 0.000 0.917 57 R CB 1.458 31.707 30.300 -0.084 0.000 1.202 57 R HN 0.127 8.397 8.270 -0.000 0.000 0.469 58 K N 1.928 122.283 120.400 -0.075 0.000 2.284 58 K HA 0.181 4.502 4.320 0.001 0.000 0.287 58 K C -0.791 175.751 176.600 -0.098 0.000 1.081 58 K CA -0.167 56.073 56.287 -0.079 0.000 0.910 58 K CB 0.439 32.893 32.500 -0.076 0.000 1.088 58 K HN 0.486 8.736 8.250 -0.000 0.000 0.478 59 N N 5.771 124.403 118.700 -0.114 0.000 2.414 59 N HA 0.195 4.935 4.740 0.001 0.000 0.256 59 N C -0.766 174.589 175.510 -0.260 0.000 1.029 59 N CA -0.215 52.741 53.050 -0.157 0.000 0.948 59 N CB 0.998 39.403 38.487 -0.137 0.000 1.102 59 N HN 0.427 8.807 8.380 -0.000 0.000 0.496 60 I N 3.727 124.150 120.570 -0.245 0.000 2.389 60 I HA 0.325 4.496 4.170 0.001 0.000 0.288 60 I C -0.398 175.524 176.117 -0.325 0.000 0.999 60 I CA -0.755 60.382 61.300 -0.272 0.000 1.129 60 I CB 1.448 39.354 38.000 -0.157 0.000 1.288 60 I HN 0.230 8.440 8.210 -0.000 0.000 0.444 61 I N 7.130 127.401 120.570 -0.498 0.000 2.339 61 I HA 0.332 4.503 4.170 0.001 0.000 0.290 61 I C -0.257 175.760 176.117 -0.166 0.000 0.994 61 I CA -0.727 60.290 61.300 -0.471 0.000 1.191 61 I CB 1.380 38.774 38.000 -1.010 0.000 1.343 61 I HN 0.501 8.711 8.210 -0.000 0.000 0.458 62 L N 6.031 127.231 121.223 -0.039 0.000 2.255 62 L HA 0.559 4.899 4.340 0.001 0.000 0.289 62 L C -0.121 176.801 176.870 0.087 0.000 1.046 62 L CA 0.245 55.119 54.840 0.057 0.000 0.816 62 L CB 0.856 42.977 42.059 0.104 0.000 1.197 62 L HN 0.810 9.040 8.230 -0.000 0.000 0.427 63 S N 1.949 117.720 115.700 0.120 0.000 2.567 63 S HA 0.286 4.757 4.470 0.001 0.000 0.270 63 S C 0.282 174.935 174.600 0.088 0.000 1.152 63 S CA -0.431 57.840 58.200 0.119 0.000 0.835 63 S CB 2.071 65.384 63.200 0.190 0.000 1.115 63 S HN 0.579 8.889 8.310 -0.000 0.000 0.459 64 S N 1.288 117.020 115.700 0.055 0.000 2.470 64 S HA 0.115 4.585 4.470 0.001 0.000 0.225 64 S C 0.791 175.392 174.600 0.002 0.000 1.006 64 S CA 0.367 58.584 58.200 0.028 0.000 0.934 64 S CB -0.091 63.124 63.200 0.024 0.000 0.778 64 S HN 0.649 8.959 8.310 -0.000 0.000 0.517 65 Q N 0.703 120.499 119.800 -0.007 0.000 2.272 65 Q HA 0.455 4.796 4.340 0.001 0.000 0.192 65 Q C -1.636 174.284 176.000 -0.133 0.000 1.059 65 Q CA -1.237 54.531 55.803 -0.060 0.000 1.084 65 Q CB -1.013 27.692 28.738 -0.055 0.000 1.139 65 Q HN 0.193 8.463 8.270 -0.000 0.000 0.593 66 P HA 0.433 4.853 4.420 -0.000 0.000 0.295 66 P C -0.167 176.585 177.300 -0.913 0.000 1.319 66 P CA -0.271 62.563 63.100 -0.442 0.000 0.940 66 P CB 1.094 32.794 31.700 -0.000 0.000 1.192 67 G N 0.555 108.625 108.800 -1.217 0.000 2.472 67 G HA2 0.381 4.341 3.960 0.001 0.000 0.291 67 G HA3 0.381 4.341 3.960 0.001 0.000 0.291 67 G C 1.083 175.297 174.900 -1.142 0.000 0.898 67 G CA 1.119 44.852 45.100 -2.277 0.000 1.645 67 G HN 0.909 9.199 8.290 -0.000 0.000 0.459 68 T N 1.684 115.654 114.554 -0.974 0.000 2.595 68 T HA -0.122 4.228 4.350 0.001 0.000 0.264 68 T C 1.140 175.835 174.700 -0.009 0.000 1.058 68 T CA 1.415 63.364 62.100 -0.251 0.000 1.166 68 T CB -0.136 68.742 68.868 0.016 0.000 0.863 68 T HN 0.447 8.687 8.240 -0.000 0.000 0.415 69 D N 0.993 121.561 120.400 0.279 0.000 2.210 69 D HA 0.129 4.769 4.640 0.001 0.000 0.249 69 D C 0.323 176.847 176.300 0.374 0.000 1.078 69 D CA -0.314 53.896 54.000 0.349 0.000 0.875 69 D CB 1.127 42.207 40.800 0.467 0.000 1.175 69 D HN 0.529 8.899 8.370 -0.000 0.000 0.440 70 D N 2.962 123.484 120.400 0.203 0.000 2.347 70 D HA -0.086 4.554 4.640 0.001 0.000 0.213 70 D C 1.025 177.380 176.300 0.091 0.000 0.985 70 D CA 0.118 54.203 54.000 0.143 0.000 0.879 70 D CB 0.101 40.952 40.800 0.085 0.000 0.919 70 D HN 0.323 8.693 8.370 -0.000 0.000 0.526 71 R N 0.502 121.053 120.500 0.087 0.000 2.307 71 R HA 0.100 4.441 4.340 0.001 0.000 0.199 71 R C 0.802 177.074 176.300 -0.047 0.000 1.000 71 R CA 0.242 56.367 56.100 0.041 0.000 1.023 71 R CB 0.397 30.749 30.300 0.086 0.000 0.908 71 R HN 0.233 8.503 8.270 -0.000 0.000 0.473 72 V N -3.902 115.922 119.914 -0.150 0.000 3.102 72 V HA 0.492 4.612 4.120 0.001 0.000 0.312 72 V C -0.320 175.539 176.094 -0.392 0.000 1.135 72 V CA -0.999 61.082 62.300 -0.366 0.000 1.022 72 V CB 2.231 33.605 31.823 -0.749 0.000 1.056 72 V HN -0.199 7.991 8.190 -0.000 0.000 0.436 73 T N 2.339 116.645 114.554 -0.414 0.000 2.744 73 T HA 0.461 4.812 4.350 0.001 0.000 0.291 73 T C -0.971 173.485 174.700 -0.407 0.000 0.957 73 T CA 0.363 62.298 62.100 -0.275 0.000 1.002 73 T CB 0.317 69.091 68.868 -0.157 0.000 0.919 73 T HN 0.686 8.926 8.240 -0.000 0.000 0.468 74 W N 3.670 124.888 121.300 -0.136 0.000 2.361 74 W HA 0.552 5.213 4.660 0.001 0.000 0.309 74 W C -0.015 176.457 176.519 -0.079 0.000 1.122 74 W CA -0.794 56.473 57.345 -0.131 0.000 1.208 74 W CB 0.840 30.221 29.460 -0.132 0.000 1.246 74 W HN 0.511 8.691 8.180 -0.000 0.000 0.490 75 V N -0.047 119.944 119.914 0.129 0.000 2.914 75 V HA 0.889 5.010 4.120 0.001 0.000 0.314 75 V C 0.058 176.208 176.094 0.095 0.000 1.084 75 V CA -0.921 61.431 62.300 0.086 0.000 0.963 75 V CB 1.265 33.117 31.823 0.049 0.000 1.025 75 V HN 0.537 8.727 8.190 -0.000 0.000 0.432 76 K N 0.846 121.287 120.400 0.068 0.000 2.355 76 K HA 0.664 4.984 4.320 0.001 0.000 0.198 76 K C 0.769 177.395 176.600 0.044 0.000 1.039 76 K CA 0.718 57.039 56.287 0.056 0.000 1.075 76 K CB -0.025 32.499 32.500 0.040 0.000 0.870 76 K HN 1.613 9.863 8.250 -0.000 0.000 0.540 77 S N -2.061 113.664 115.700 0.042 0.000 2.607 77 S HA 0.458 4.929 4.470 0.001 0.000 0.273 77 S C 0.930 175.547 174.600 0.029 0.000 1.148 77 S CA 0.034 58.248 58.200 0.023 0.000 0.833 77 S CB 1.540 64.744 63.200 0.007 0.000 1.130 77 S HN 0.030 8.340 8.310 -0.000 0.000 0.470 78 V N 1.453 121.349 119.914 -0.030 0.000 2.252 78 V HA -0.196 3.924 4.120 0.001 0.000 0.249 78 V C 2.223 178.318 176.094 0.003 0.000 1.056 78 V CA 2.625 64.871 62.300 -0.090 0.000 1.022 78 V CB -0.985 30.620 31.823 -0.363 0.000 0.641 78 V HN 0.943 9.133 8.190 -0.000 0.000 0.445 79 D N -0.450 119.940 120.400 -0.016 0.000 2.116 79 D HA -0.202 4.438 4.640 0.001 0.000 0.193 79 D C 2.237 178.559 176.300 0.038 0.000 0.998 79 D CA 1.600 55.606 54.000 0.011 0.000 0.836 79 D CB -0.226 40.573 40.800 -0.002 0.000 0.951 79 D HN 0.528 8.898 8.370 -0.000 0.000 0.449 80 E N -0.021 120.201 120.200 0.037 0.000 2.118 80 E HA -0.134 4.216 4.350 0.001 0.000 0.195 80 E C 1.989 178.621 176.600 0.053 0.000 0.992 80 E CA 1.116 57.540 56.400 0.040 0.000 0.804 80 E CB -0.053 29.671 29.700 0.039 0.000 0.741 80 E HN 0.243 8.603 8.360 -0.000 0.000 0.458 81 A N 0.448 123.321 122.820 0.088 0.000 1.877 81 A HA -0.195 4.125 4.320 0.001 0.000 0.216 81 A C 2.112 179.759 177.584 0.105 0.000 1.186 81 A CA 1.401 53.503 52.037 0.109 0.000 0.620 81 A CB -0.624 18.514 19.000 0.230 0.000 0.822 81 A HN 0.194 8.344 8.150 -0.000 0.000 0.443 82 I N 0.279 120.938 120.570 0.148 0.000 2.163 82 I HA -0.310 3.860 4.170 0.001 0.000 0.243 82 I C 2.935 179.088 176.117 0.061 0.000 1.085 82 I CA 1.502 62.876 61.300 0.124 0.000 1.347 82 I CB -0.431 37.652 38.000 0.138 0.000 1.044 82 I HN 0.321 8.531 8.210 -0.000 0.000 0.408 83 A N 0.451 123.300 122.820 0.048 0.000 1.908 83 A HA -0.172 4.149 4.320 0.001 0.000 0.218 83 A C 2.486 180.079 177.584 0.016 0.000 1.181 83 A CA 1.912 53.966 52.037 0.028 0.000 0.627 83 A CB -1.111 17.904 19.000 0.023 0.000 0.818 83 A HN 0.438 8.588 8.150 -0.000 0.000 0.445 84 A N -1.494 121.334 122.820 0.014 0.000 2.125 84 A HA -0.113 4.208 4.320 0.001 0.000 0.219 84 A C 2.085 179.660 177.584 -0.015 0.000 1.156 84 A CA 1.509 53.544 52.037 -0.004 0.000 0.671 84 A CB -1.061 17.930 19.000 -0.014 0.000 0.794 84 A HN 0.604 8.754 8.150 -0.000 0.000 0.459 85 C N -1.883 117.412 119.300 -0.007 0.000 2.464 85 C HA 0.428 4.889 4.460 0.001 0.000 0.278 85 C C 1.862 176.843 174.990 -0.015 0.000 1.375 85 C CA 0.391 59.398 59.018 -0.018 0.000 1.761 85 C CB -1.499 26.235 27.740 -0.011 0.000 1.944 85 C HN 1.080 9.310 8.230 -0.000 0.000 0.509 86 G N 0.247 109.044 108.800 -0.005 0.000 2.593 86 G HA2 -0.183 3.778 3.960 0.001 0.000 0.237 86 G HA3 -0.183 3.778 3.960 0.001 0.000 0.237 86 G C -0.799 174.099 174.900 -0.003 0.000 1.312 86 G CA 0.001 45.097 45.100 -0.005 0.000 0.896 86 G HN 0.359 8.649 8.290 -0.000 0.000 0.574 87 D N 0.907 121.304 120.400 -0.005 0.000 2.472 87 D HA 0.478 5.119 4.640 0.001 0.000 0.234 87 D C 0.396 176.691 176.300 -0.009 0.000 1.088 87 D CA 0.364 54.362 54.000 -0.003 0.000 0.882 87 D CB 0.942 41.742 40.800 -0.000 0.000 1.037 87 D HN 0.907 9.277 8.370 -0.000 0.000 0.520 88 V N 1.672 121.580 119.914 -0.010 0.000 3.001 88 V HA 0.544 4.664 4.120 0.001 0.000 0.314 88 V C -1.951 174.136 176.094 -0.011 0.000 1.099 88 V CA -1.569 60.721 62.300 -0.017 0.000 0.989 88 V CB 1.396 33.201 31.823 -0.029 0.000 1.040 88 V HN 0.133 8.323 8.190 -0.000 0.000 0.434 89 P HA 0.108 4.528 4.420 -0.000 0.000 0.219 89 P C 0.076 177.375 177.300 -0.003 0.000 1.150 89 P CA 1.039 64.134 63.100 -0.008 0.000 0.814 89 P CB 0.327 32.017 31.700 -0.015 0.000 0.787 90 E N -0.662 119.527 120.200 -0.017 0.000 2.304 90 E HA 0.406 4.757 4.350 0.001 0.000 0.277 90 E C -1.320 175.255 176.600 -0.041 0.000 0.898 90 E CA -0.578 55.814 56.400 -0.013 0.000 0.764 90 E CB 1.428 31.119 29.700 -0.016 0.000 1.216 90 E HN -0.136 8.224 8.360 -0.000 0.000 0.419 91 I N 4.165 124.717 120.570 -0.030 0.000 2.377 91 I HA 0.338 4.508 4.170 0.001 0.000 0.293 91 I C -0.285 175.779 176.117 -0.088 0.000 0.987 91 I CA -0.929 60.332 61.300 -0.064 0.000 1.185 91 I CB 1.350 39.325 38.000 -0.043 0.000 1.341 91 I HN 0.404 8.614 8.210 -0.000 0.000 0.455 92 M N 6.424 125.939 119.600 -0.142 0.000 2.180 92 M HA 0.378 4.859 4.480 0.001 0.000 0.350 92 M C -0.582 175.630 176.300 -0.147 0.000 1.125 92 M CA -0.749 54.458 55.300 -0.156 0.000 1.031 92 M CB 1.494 33.946 32.600 -0.247 0.000 1.623 92 M HN 0.168 8.458 8.290 -0.000 0.000 0.451 93 V N 5.763 125.620 119.914 -0.095 0.000 2.370 93 V HA 0.328 4.448 4.120 0.001 0.000 0.279 93 V C 1.043 177.193 176.094 0.093 0.000 1.029 93 V CA -0.327 61.889 62.300 -0.140 0.000 0.870 93 V CB 1.249 32.916 31.823 -0.261 0.000 0.984 93 V HN 0.877 9.067 8.190 -0.000 0.000 0.451 94 I N 2.197 122.801 120.570 0.056 0.000 3.976 94 I HA 0.758 4.928 4.170 0.001 0.000 0.337 94 I C 0.723 176.885 176.117 0.075 0.000 1.359 94 I CA 0.240 61.663 61.300 0.206 0.000 1.098 94 I CB 0.055 38.226 38.000 0.286 0.000 1.027 94 I HN 0.745 8.955 8.210 -0.000 0.000 0.394 95 G N 0.391 108.971 108.800 -0.367 0.000 2.525 95 G HA2 0.152 4.112 3.960 0.001 0.000 0.685 95 G HA3 0.152 4.112 3.960 0.001 0.000 0.685 95 G C -0.178 174.517 174.900 -0.341 0.000 1.290 95 G CA -0.612 44.005 45.100 -0.804 0.000 0.915 95 G HN 0.583 8.873 8.290 -0.000 0.000 0.548 96 G N -0.993 107.660 108.800 -0.244 0.000 2.531 96 G HA2 0.627 4.587 3.960 0.001 0.000 0.253 96 G HA3 0.627 4.587 3.960 0.001 0.000 0.253 96 G C 1.642 176.375 174.900 -0.278 0.000 1.439 96 G CA 0.924 45.882 45.100 -0.237 0.000 1.056 96 G HN 1.947 10.238 8.290 -0.000 0.000 0.555 97 G N -0.011 108.798 108.800 0.016 0.000 2.599 97 G HA2 -0.273 3.688 3.960 0.001 0.000 0.219 97 G HA3 -0.273 3.688 3.960 0.001 0.000 0.219 97 G C 1.875 176.832 174.900 0.095 0.000 1.193 97 G CA 1.133 46.321 45.100 0.146 0.000 0.778 97 G HN 0.413 8.703 8.290 -0.000 0.000 0.589 98 R N 0.041 120.579 120.500 0.064 0.000 2.105 98 R HA -0.044 4.297 4.340 0.001 0.000 0.239 98 R C 2.744 179.095 176.300 0.084 0.000 1.135 98 R CA 1.144 57.287 56.100 0.072 0.000 0.967 98 R CB -1.226 29.117 30.300 0.072 0.000 0.861 98 R HN 0.399 8.669 8.270 -0.000 0.000 0.442 99 V N 0.397 120.342 119.914 0.052 0.000 2.343 99 V HA -0.246 3.875 4.120 0.001 0.000 0.247 99 V C 2.070 178.303 176.094 0.230 0.000 1.051 99 V CA 1.578 63.951 62.300 0.122 0.000 1.036 99 V CB -0.699 31.125 31.823 0.002 0.000 0.654 99 V HN 0.137 8.327 8.190 -0.000 0.000 0.451 100 Y N 0.875 121.269 120.300 0.157 0.000 2.224 100 Y HA -0.177 4.373 4.550 0.001 0.000 0.289 100 Y C 2.539 178.461 175.900 0.036 0.000 1.146 100 Y CA 1.206 59.358 58.100 0.086 0.000 1.182 100 Y CB -0.713 37.694 38.460 -0.090 0.000 0.983 100 Y HN 0.368 8.648 8.280 -0.000 0.000 0.524 101 E N -0.193 120.108 120.200 0.168 0.000 2.077 101 E HA -0.244 4.106 4.350 0.001 0.000 0.193 101 E C 2.075 178.724 176.600 0.080 0.000 0.989 101 E CA 1.376 57.828 56.400 0.086 0.000 0.800 101 E CB -0.191 29.546 29.700 0.061 0.000 0.746 101 E HN 0.608 8.968 8.360 -0.000 0.000 0.452 102 Q N -0.621 119.225 119.800 0.077 0.000 2.119 102 Q HA -0.111 4.229 4.340 0.001 0.000 0.201 102 Q C 1.533 177.441 176.000 -0.153 0.000 0.972 102 Q CA 1.117 56.883 55.803 -0.062 0.000 0.847 102 Q CB 0.030 28.687 28.738 -0.136 0.000 0.903 102 Q HN 0.284 8.554 8.270 -0.000 0.000 0.433 103 F N -0.350 119.656 119.950 0.093 0.000 2.714 103 F HA 0.068 4.595 4.527 0.001 0.000 0.294 103 F C 1.832 177.715 175.800 0.139 0.000 1.120 103 F CA -0.030 58.038 58.000 0.114 0.000 1.398 103 F CB 0.090 39.169 39.000 0.132 0.000 1.120 103 F HN 0.018 8.318 8.300 -0.000 0.000 0.589 104 L N 1.326 122.722 121.223 0.290 0.000 2.051 104 L HA -0.194 4.146 4.340 0.001 0.000 0.214 104 L C -0.481 176.552 176.870 0.272 0.000 1.076 104 L CA 2.125 57.121 54.840 0.261 0.000 0.758 104 L CB -1.480 40.675 42.059 0.159 0.000 0.890 104 L HN 0.069 8.299 8.230 -0.000 0.000 0.433 105 P HA -0.179 4.241 4.420 -0.000 0.000 0.218 105 P C 0.982 178.361 177.300 0.131 0.000 1.148 105 P CA 1.568 64.751 63.100 0.138 0.000 0.822 105 P CB -0.021 31.723 31.700 0.073 0.000 0.784 106 K N -1.172 119.320 120.400 0.153 0.000 2.379 106 K HA 0.297 4.617 4.320 0.001 0.000 0.194 106 K C 0.914 177.635 176.600 0.203 0.000 1.031 106 K CA -0.102 56.276 56.287 0.152 0.000 1.037 106 K CB 0.101 32.692 32.500 0.152 0.000 0.824 106 K HN 0.027 8.277 8.250 -0.000 0.000 0.516 107 A N 1.895 124.884 122.820 0.282 0.000 2.401 107 A HA 0.021 4.342 4.320 0.001 0.000 0.259 107 A C 0.794 178.588 177.584 0.351 0.000 1.103 107 A CA -0.195 52.050 52.037 0.345 0.000 0.789 107 A CB 0.676 19.937 19.000 0.435 0.000 1.035 107 A HN 0.313 8.463 8.150 -0.000 0.000 0.491 108 Q N 0.862 120.839 119.800 0.295 0.000 2.350 108 Q HA 0.237 4.577 4.340 0.001 0.000 0.225 108 Q C 0.221 176.436 176.000 0.358 0.000 0.878 108 Q CA 0.434 56.362 55.803 0.208 0.000 0.935 108 Q CB 0.190 28.989 28.738 0.102 0.000 1.099 108 Q HN 0.687 8.957 8.270 -0.000 0.000 0.527 109 K N 0.290 120.935 120.400 0.408 0.000 2.532 109 K HA 0.492 4.812 4.320 0.001 0.000 0.265 109 K C -1.848 174.842 176.600 0.150 0.000 0.948 109 K CA -0.642 55.817 56.287 0.287 0.000 0.842 109 K CB 1.645 34.197 32.500 0.087 0.000 1.392 109 K HN 0.083 8.333 8.250 -0.000 0.000 0.436 110 L N 3.586 124.765 121.223 -0.073 0.000 2.381 110 L HA 0.473 4.814 4.340 0.001 0.000 0.274 110 L C -1.410 175.385 176.870 -0.125 0.000 0.988 110 L CA -0.983 53.754 54.840 -0.172 0.000 0.824 110 L CB 1.407 43.129 42.059 -0.562 0.000 1.263 110 L HN 0.585 8.815 8.230 -0.000 0.000 0.410 111 Y N 4.100 124.381 120.300 -0.033 0.000 2.356 111 Y HA 0.578 5.129 4.550 0.001 0.000 0.334 111 Y C -0.212 175.737 175.900 0.081 0.000 0.958 111 Y CA -0.459 57.718 58.100 0.127 0.000 1.196 111 Y CB 1.263 39.785 38.460 0.102 0.000 1.137 111 Y HN 0.327 8.607 8.280 -0.000 0.000 0.485 112 L N 3.063 124.374 121.223 0.147 0.000 2.346 112 L HA 0.654 4.994 4.340 0.001 0.000 0.274 112 L C -0.347 176.440 176.870 -0.139 0.000 1.007 112 L CA -0.758 53.984 54.840 -0.163 0.000 0.818 112 L CB 2.282 44.042 42.059 -0.498 0.000 1.284 112 L HN 0.447 8.677 8.230 -0.000 0.000 0.424 113 T N 1.060 115.482 114.554 -0.221 0.000 2.842 113 T HA 0.355 4.706 4.350 0.001 0.000 0.308 113 T C -0.461 174.010 174.700 -0.382 0.000 1.041 113 T CA -0.532 61.453 62.100 -0.193 0.000 0.964 113 T CB 0.068 68.896 68.868 -0.067 0.000 0.972 113 T HN 0.315 8.555 8.240 -0.000 0.000 0.460 114 H N 3.575 122.563 119.070 -0.138 0.000 2.604 114 H HA 0.414 4.971 4.556 0.001 0.000 0.306 114 H C -0.094 175.134 175.328 -0.168 0.000 1.075 114 H CA -0.281 55.694 56.048 -0.121 0.000 1.357 114 H CB 1.063 30.788 29.762 -0.063 0.000 1.426 114 H HN 0.479 8.759 8.280 -0.000 0.000 0.470 115 I N 2.789 123.279 120.570 -0.133 0.000 2.404 115 I HA 0.043 4.214 4.170 0.001 0.000 0.293 115 I C 0.170 176.232 176.117 -0.091 0.000 0.992 115 I CA -0.749 60.415 61.300 -0.228 0.000 1.149 115 I CB 1.733 39.339 38.000 -0.657 0.000 1.315 115 I HN 0.406 8.616 8.210 -0.000 0.000 0.446 116 D N 6.881 127.275 120.400 -0.009 0.000 2.688 116 D HA 0.348 4.989 4.640 0.001 0.000 0.228 116 D C -0.147 176.224 176.300 0.118 0.000 1.116 116 D CA 0.262 54.308 54.000 0.077 0.000 1.023 116 D CB 0.498 41.375 40.800 0.129 0.000 1.100 116 D HN 0.536 8.906 8.370 -0.000 0.000 0.487 117 A N 1.521 124.358 122.820 0.027 0.000 2.398 117 A HA 0.392 4.713 4.320 0.001 0.000 0.301 117 A C -0.214 177.425 177.584 0.092 0.000 1.041 117 A CA -0.843 51.216 52.037 0.036 0.000 0.711 117 A CB 1.604 20.454 19.000 -0.249 0.000 1.240 117 A HN 0.115 8.265 8.150 -0.000 0.000 0.420 118 E N 1.735 122.002 120.200 0.112 0.000 2.081 118 E HA 0.458 4.809 4.350 0.001 0.000 0.281 118 E C -0.982 175.668 176.600 0.082 0.000 0.986 118 E CA -0.436 56.020 56.400 0.093 0.000 0.796 118 E CB 1.696 31.445 29.700 0.083 0.000 1.085 118 E HN 0.325 8.685 8.360 -0.000 0.000 0.398 119 V N 3.223 123.178 119.914 0.069 0.000 2.604 119 V HA 0.155 4.276 4.120 0.001 0.000 0.305 119 V C -0.104 176.002 176.094 0.020 0.000 1.043 119 V CA -0.970 61.351 62.300 0.034 0.000 0.888 119 V CB 1.921 33.754 31.823 0.017 0.000 0.995 119 V HN 0.616 8.806 8.190 -0.000 0.000 0.429 120 E N 2.573 122.776 120.200 0.005 0.000 2.289 120 E HA 0.632 4.983 4.350 0.001 0.000 0.278 120 E C 0.202 176.789 176.600 -0.022 0.000 1.032 120 E CA -0.173 56.230 56.400 0.007 0.000 0.854 120 E CB 1.628 31.332 29.700 0.007 0.000 1.046 120 E HN 0.899 9.259 8.360 -0.000 0.000 0.409 121 G N 1.790 110.572 108.800 -0.030 0.000 2.677 121 G HA2 0.108 4.069 3.960 0.001 0.000 0.291 121 G HA3 0.108 4.069 3.960 0.001 0.000 0.291 121 G C -0.424 174.436 174.900 -0.066 0.000 1.435 121 G CA -0.515 44.540 45.100 -0.075 0.000 0.826 121 G HN 0.405 8.695 8.290 -0.000 0.000 0.491 122 D N -0.160 120.209 120.400 -0.052 0.000 2.201 122 D HA 0.041 4.681 4.640 0.001 0.000 0.209 122 D C 1.055 177.367 176.300 0.020 0.000 0.961 122 D CA 1.173 55.182 54.000 0.016 0.000 0.861 122 D CB 0.251 41.064 40.800 0.022 0.000 0.997 122 D HN 0.339 8.709 8.370 -0.000 0.000 0.486 123 T N 1.638 116.150 114.554 -0.070 0.000 2.884 123 T HA 0.202 4.553 4.350 0.001 0.000 0.298 123 T C 0.108 174.668 174.700 -0.233 0.000 0.998 123 T CA 0.022 62.103 62.100 -0.033 0.000 1.124 123 T CB 1.070 69.940 68.868 0.004 0.000 0.931 123 T HN 0.072 8.312 8.240 -0.000 0.000 0.531 124 H N 0.681 119.829 119.070 0.130 0.000 2.747 124 H HA 0.311 4.868 4.556 0.001 0.000 0.371 124 H C -0.669 174.796 175.328 0.228 0.000 1.161 124 H CA -0.802 55.350 56.048 0.173 0.000 1.167 124 H CB 1.607 31.452 29.762 0.138 0.000 1.732 124 H HN 0.518 8.798 8.280 -0.000 0.000 0.544 125 F N 3.960 124.051 119.950 0.235 0.000 2.529 125 F HA 0.143 4.671 4.527 0.001 0.000 0.365 125 F C -1.886 174.035 175.800 0.201 0.000 1.102 125 F CA -1.649 56.453 58.000 0.170 0.000 1.271 125 F CB 0.521 39.566 39.000 0.076 0.000 1.120 125 F HN 0.293 8.593 8.300 -0.000 0.000 0.579 126 P HA -0.109 4.311 4.420 -0.000 0.000 0.266 126 P C -0.772 176.571 177.300 0.072 0.000 1.186 126 P CA 0.116 63.128 63.100 -0.147 0.000 0.767 126 P CB 0.402 31.956 31.700 -0.243 0.000 0.820 127 D N 2.035 122.496 120.400 0.102 0.000 2.383 127 D HA 0.035 4.675 4.640 0.001 0.000 0.252 127 D C -0.831 175.586 176.300 0.195 0.000 1.166 127 D CA 0.134 54.203 54.000 0.113 0.000 0.879 127 D CB 0.062 40.888 40.800 0.042 0.000 1.164 127 D HN 0.278 8.648 8.370 -0.000 0.000 0.462 128 Y N -0.334 120.043 120.300 0.129 0.000 2.391 128 Y HA 0.436 4.986 4.550 0.001 0.000 0.341 128 Y C -0.529 175.487 175.900 0.194 0.000 0.965 128 Y CA -1.251 56.951 58.100 0.169 0.000 1.067 128 Y CB 0.877 39.337 38.460 0.000 0.000 1.199 128 Y HN 0.005 8.285 8.280 -0.000 0.000 0.450 129 E N 4.925 125.323 120.200 0.330 0.000 1.941 129 E HA 0.204 4.555 4.350 0.001 0.000 0.275 129 E C -2.173 174.660 176.600 0.388 0.000 1.113 129 E CA -1.822 54.707 56.400 0.215 0.000 0.878 129 E CB 0.935 30.738 29.700 0.173 0.000 1.070 129 E HN 0.708 9.068 8.360 -0.000 0.000 0.399 130 P HA -0.094 4.326 4.420 -0.000 0.000 0.231 130 P C 0.634 178.117 177.300 0.304 0.000 1.154 130 P CA 1.466 64.793 63.100 0.378 0.000 0.762 130 P CB 0.015 31.850 31.700 0.225 0.000 0.790 131 D N -1.340 119.193 120.400 0.221 0.000 2.340 131 D HA 0.015 4.655 4.640 0.001 0.000 0.217 131 D C 0.985 177.355 176.300 0.115 0.000 1.081 131 D CA 0.077 54.163 54.000 0.143 0.000 0.842 131 D CB -0.423 40.430 40.800 0.088 0.000 0.934 131 D HN 0.025 8.395 8.370 -0.000 0.000 0.511 132 D N -1.656 118.839 120.400 0.158 0.000 2.469 132 D HA 0.230 4.870 4.640 0.001 0.000 0.215 132 D C -1.041 175.100 176.300 -0.265 0.000 1.154 132 D CA -0.063 53.913 54.000 -0.040 0.000 0.832 132 D CB 0.308 41.089 40.800 -0.032 0.000 1.008 132 D HN 0.593 8.963 8.370 -0.000 0.000 0.506 133 W N 0.984 122.349 121.300 0.107 0.000 3.259 133 W HA 0.289 4.950 4.660 0.001 0.000 0.331 133 W C -0.407 176.169 176.519 0.094 0.000 1.144 133 W CA -0.922 56.487 57.345 0.107 0.000 1.227 133 W CB 1.240 30.797 29.460 0.162 0.000 1.371 133 W HN -0.319 7.861 8.180 -0.000 0.000 0.491 134 E N 1.853 122.227 120.200 0.290 0.000 2.134 134 E HA 0.380 4.731 4.350 0.001 0.000 0.278 134 E C -0.364 176.355 176.600 0.199 0.000 0.959 134 E CA -0.354 56.162 56.400 0.193 0.000 0.783 134 E CB 1.297 31.071 29.700 0.124 0.000 1.095 134 E HN 0.228 8.588 8.360 -0.000 0.000 0.399 135 S N 3.602 119.403 115.700 0.168 0.000 2.455 135 S HA 0.103 4.574 4.470 0.001 0.000 0.278 135 S C 0.522 175.200 174.600 0.131 0.000 1.216 135 S CA -0.566 57.724 58.200 0.149 0.000 1.055 135 S CB 0.998 64.271 63.200 0.122 0.000 0.939 135 S HN 0.500 8.810 8.310 -0.000 0.000 0.494 136 V N 5.674 125.680 119.914 0.153 0.000 3.431 136 V HA 0.398 4.519 4.120 0.001 0.000 0.253 136 V C -0.082 176.164 176.094 0.254 0.000 1.184 136 V CA 0.396 62.795 62.300 0.164 0.000 1.104 136 V CB -0.325 31.581 31.823 0.137 0.000 0.799 136 V HN 0.838 9.028 8.190 -0.000 0.000 0.462 137 F N -0.501 119.496 119.950 0.077 0.000 2.650 137 F HA 0.668 5.195 4.527 0.001 0.000 0.310 137 F C -0.804 175.060 175.800 0.107 0.000 1.112 137 F CA -0.314 57.745 58.000 0.098 0.000 0.986 137 F CB 1.876 40.954 39.000 0.130 0.000 1.285 137 F HN -0.268 8.032 8.300 -0.000 0.000 0.440 138 S N 4.553 119.869 115.700 -0.641 0.000 2.592 138 S HA 0.478 4.948 4.470 0.001 0.000 0.275 138 S C -2.037 172.201 174.600 -0.604 0.000 1.169 138 S CA -0.392 57.556 58.200 -0.419 0.000 0.958 138 S CB 1.318 64.422 63.200 -0.160 0.000 1.095 138 S HN 0.905 9.215 8.310 -0.000 0.000 0.471 139 E N 4.403 124.346 120.200 -0.429 0.000 2.294 139 E HA 0.360 4.711 4.350 0.001 0.000 0.272 139 E C -1.695 174.742 176.600 -0.272 0.000 0.896 139 E CA -0.606 55.598 56.400 -0.327 0.000 0.802 139 E CB 0.975 30.552 29.700 -0.204 0.000 1.267 139 E HN 0.564 8.924 8.360 -0.000 0.000 0.406 140 F N 4.731 124.405 119.950 -0.459 0.000 2.384 140 F HA 0.407 4.935 4.527 0.001 0.000 0.338 140 F C -0.594 174.735 175.800 -0.784 0.000 1.103 140 F CA 0.005 57.699 58.000 -0.509 0.000 1.157 140 F CB 0.716 39.504 39.000 -0.353 0.000 1.167 140 F HN 0.461 8.761 8.300 -0.000 0.000 0.529 141 H N 4.192 122.233 119.070 -1.716 0.000 2.771 141 H HA 0.221 4.778 4.556 0.001 0.000 0.361 141 H C -1.000 173.390 175.328 -1.563 0.000 1.108 141 H CA -0.911 54.279 56.048 -1.429 0.000 1.201 141 H CB 1.775 30.614 29.762 -1.538 0.000 1.681 141 H HN 0.579 8.859 8.280 -0.000 0.000 0.534 142 D N 0.944 120.969 120.400 -0.625 0.000 2.354 142 D HA 0.311 4.952 4.640 0.001 0.000 0.247 142 D C 0.367 176.556 176.300 -0.184 0.000 1.138 142 D CA -0.334 53.488 54.000 -0.298 0.000 0.958 142 D CB 1.677 42.460 40.800 -0.029 0.000 1.144 142 D HN 0.596 8.966 8.370 -0.000 0.000 0.458 143 A N 1.208 123.991 122.820 -0.060 0.000 2.406 143 A HA 0.369 4.689 4.320 0.001 0.000 0.243 143 A C 0.063 177.660 177.584 0.020 0.000 1.082 143 A CA 0.010 52.060 52.037 0.021 0.000 0.786 143 A CB 0.364 19.364 19.000 0.000 0.000 1.029 143 A HN 0.684 8.834 8.150 -0.000 0.000 0.495 144 D N -1.791 118.630 120.400 0.035 0.000 2.921 144 D HA 0.489 5.130 4.640 0.001 0.000 0.329 144 D C 0.563 176.875 176.300 0.020 0.000 1.293 144 D CA 0.101 54.118 54.000 0.028 0.000 0.964 144 D CB 0.484 41.309 40.800 0.042 0.000 1.435 144 D HN 0.533 8.903 8.370 -0.000 0.000 0.548 145 A N -0.996 121.835 122.820 0.019 0.000 2.024 145 A HA -0.143 4.178 4.320 0.001 0.000 0.220 145 A C 1.848 179.441 177.584 0.015 0.000 1.164 145 A CA 1.853 53.899 52.037 0.014 0.000 0.643 145 A CB -0.653 18.355 19.000 0.014 0.000 0.806 145 A HN 0.416 8.566 8.150 -0.000 0.000 0.451 146 Q N -0.583 119.229 119.800 0.020 0.000 2.392 146 Q HA 0.187 4.527 4.340 0.001 0.000 0.219 146 Q C -0.360 175.648 176.000 0.013 0.000 0.895 146 Q CA 0.280 56.093 55.803 0.017 0.000 0.929 146 Q CB 0.512 29.261 28.738 0.017 0.000 1.077 146 Q HN 0.548 8.818 8.270 -0.000 0.000 0.532 147 N N -0.238 118.474 118.700 0.021 0.000 2.446 147 N HA 0.085 4.825 4.740 0.001 0.000 0.265 147 N C 0.089 175.621 175.510 0.036 0.000 0.975 147 N CA 0.135 53.193 53.050 0.013 0.000 0.928 147 N CB 1.899 40.406 38.487 0.034 0.000 1.160 147 N HN 0.102 8.482 8.380 -0.000 0.000 0.495 148 S N 1.278 117.012 115.700 0.056 0.000 2.442 148 S HA -0.084 4.386 4.470 0.001 0.000 0.236 148 S C 0.306 174.788 174.600 -0.198 0.000 1.007 148 S CA 1.006 59.200 58.200 -0.010 0.000 0.965 148 S CB -0.144 63.110 63.200 0.089 0.000 0.773 148 S HN 0.629 8.939 8.310 -0.000 0.000 0.504 149 H N -0.340 118.748 119.070 0.030 0.000 2.985 149 H HA 0.632 5.189 4.556 0.001 0.000 0.360 149 H C -0.672 174.688 175.328 0.053 0.000 1.221 149 H CA -0.670 55.395 56.048 0.029 0.000 1.121 149 H CB 1.439 31.199 29.762 -0.002 0.000 1.854 149 H HN 0.019 8.299 8.280 -0.000 0.000 0.551 150 S N 0.923 116.694 115.700 0.119 0.000 2.576 150 S HA 0.347 4.817 4.470 0.001 0.000 0.276 150 S C -1.085 173.444 174.600 -0.119 0.000 1.339 150 S CA -0.342 57.783 58.200 -0.125 0.000 1.039 150 S CB -0.052 63.132 63.200 -0.026 0.000 0.902 150 S HN 0.503 8.813 8.310 -0.000 0.000 0.516 151 Y N -1.563 118.417 120.300 -0.534 0.000 2.597 151 Y HA 0.720 5.270 4.550 0.001 0.000 0.340 151 Y C -0.810 174.704 175.900 -0.643 0.000 1.097 151 Y CA -1.587 56.197 58.100 -0.527 0.000 1.037 151 Y CB 0.585 38.687 38.460 -0.596 0.000 1.305 151 Y HN 0.622 8.902 8.280 -0.000 0.000 0.463 152 C N 3.688 122.760 119.300 -0.380 0.000 2.446 152 C HA 0.752 5.212 4.460 0.001 0.000 0.329 152 C C -1.327 173.513 174.990 -0.250 0.000 1.166 152 C CA -0.839 57.990 59.018 -0.316 0.000 1.341 152 C CB -0.916 26.829 27.740 0.008 0.000 1.970 152 C HN 0.653 8.883 8.230 -0.000 0.000 0.452 153 F N 3.830 123.692 119.950 -0.146 0.000 2.396 153 F HA 0.597 5.124 4.527 0.001 0.000 0.343 153 F C 0.522 176.288 175.800 -0.057 0.000 1.104 153 F CA 0.001 57.801 58.000 -0.333 0.000 1.161 153 F CB 0.775 39.310 39.000 -0.774 0.000 1.146 153 F HN 0.617 8.917 8.300 -0.000 0.000 0.522 154 E N 3.078 123.447 120.200 0.282 0.000 2.331 154 E HA 0.624 4.974 4.350 0.001 0.000 0.275 154 E C -1.705 175.099 176.600 0.341 0.000 0.895 154 E CA -0.573 56.013 56.400 0.309 0.000 0.753 154 E CB 1.848 31.713 29.700 0.276 0.000 1.216 154 E HN 0.570 8.930 8.360 -0.000 0.000 0.434 155 I N 4.406 125.171 120.570 0.325 0.000 2.465 155 I HA 0.380 4.551 4.170 0.001 0.000 0.291 155 I C -1.103 175.061 176.117 0.079 0.000 1.014 155 I CA -0.802 60.567 61.300 0.115 0.000 1.093 155 I CB 1.375 39.388 38.000 0.021 0.000 1.267 155 I HN 0.370 8.580 8.210 -0.000 0.000 0.431 156 L N 6.056 127.280 121.223 0.002 0.000 2.381 156 L HA 0.528 4.869 4.340 0.001 0.000 0.268 156 L C -0.513 176.517 176.870 0.267 0.000 0.997 156 L CA -0.439 54.477 54.840 0.126 0.000 0.818 156 L CB 1.875 43.975 42.059 0.067 0.000 1.310 156 L HN 0.480 8.710 8.230 -0.000 0.000 0.416 157 E N 1.440 121.847 120.200 0.345 0.000 2.183 157 E HA 0.421 4.772 4.350 0.001 0.000 0.271 157 E C -0.892 175.858 176.600 0.251 0.000 0.919 157 E CA -1.049 55.527 56.400 0.293 0.000 0.781 157 E CB 2.375 32.149 29.700 0.124 0.000 1.140 157 E HN 0.345 8.705 8.360 -0.000 0.000 0.402 158 R N 2.091 122.541 120.500 -0.083 0.000 2.351 158 R HA 0.065 4.406 4.340 0.001 0.000 0.318 158 R C 0.201 176.307 176.300 -0.322 0.000 1.055 158 R CA -0.138 55.548 56.100 -0.690 0.000 0.968 158 R CB 0.315 30.079 30.300 -0.894 0.000 0.974 158 R HN 0.408 8.678 8.270 -0.000 0.000 0.439 159 R N 0.000 120.325 120.500 -0.292 0.000 2.786 159 R HA 0.000 4.341 4.340 0.001 0.000 0.208 159 R CA 0.000 56.013 56.100 -0.146 0.000 0.921 159 R CB 0.000 30.265 30.300 -0.058 0.000 0.687 159 R HN 0.000 8.270 8.270 -0.000 0.000 0.535