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 3hqm_1_B DATA FIRST_RESID 29 DATA SEQUENCE VVKFSYMWTI NNFSFCREEM GEVIKSSTFS SXXXXKLKWC LRVNPKGLDE DATA SEQUENCE ESKDYLSLYL LLVSCPKSEV RAKFKFSILN AKGEETKAME SQRAYRFVQG DATA SEQUENCE KDWGFKKFIR RGFLLDEANG LLPDDKLTLF CEVSVV 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 29 V HA 0.000 4.120 4.120 0.000 0.000 0.244 29 V C 0.000 176.145 176.094 0.085 0.000 1.182 29 V CA 0.000 62.340 62.300 0.066 0.000 1.235 29 V CB 0.000 31.852 31.823 0.049 0.000 1.184 30 V N 3.411 123.399 119.914 0.124 0.000 2.376 30 V HA 0.505 4.645 4.120 0.034 0.000 0.287 30 V C -0.131 176.121 176.094 0.262 0.000 1.015 30 V CA -0.692 61.711 62.300 0.171 0.000 0.834 30 V CB 1.657 33.577 31.823 0.163 0.000 1.001 30 V HN 0.813 9.003 8.190 0.000 0.000 0.428 31 K N 5.226 125.754 120.400 0.212 0.000 2.159 31 K HA 0.780 5.121 4.320 0.034 0.000 0.266 31 K C -1.167 175.600 176.600 0.280 0.000 0.975 31 K CA -0.403 55.974 56.287 0.151 0.000 0.865 31 K CB 1.323 33.855 32.500 0.054 0.000 1.087 31 K HN 0.580 8.830 8.250 0.000 0.000 0.446 32 F N -0.498 119.442 119.950 -0.017 0.000 2.745 32 F HA 0.621 5.160 4.527 0.021 0.000 0.316 32 F C -1.136 174.635 175.800 -0.049 0.000 1.155 32 F CA -1.028 56.974 58.000 0.004 0.000 0.937 32 F CB 1.013 40.039 39.000 0.042 0.000 1.361 32 F HN 0.431 8.731 8.300 0.000 0.000 0.472 33 S N -0.026 115.707 115.700 0.054 0.000 2.607 33 S HA 0.785 5.275 4.470 0.034 0.000 0.273 33 S C -2.287 172.200 174.600 -0.188 0.000 1.148 33 S CA -0.688 57.365 58.200 -0.245 0.000 0.833 33 S CB 2.284 65.324 63.200 -0.266 0.000 1.130 33 S HN 1.386 9.696 8.310 0.000 0.000 0.470 34 Y N 0.953 120.855 120.300 -0.663 0.000 2.441 34 Y HA 0.616 5.184 4.550 0.030 0.000 0.334 34 Y C -1.151 174.581 175.900 -0.280 0.000 1.061 34 Y CA -0.951 56.766 58.100 -0.639 0.000 1.032 34 Y CB 2.054 39.553 38.460 -1.603 0.000 1.266 34 Y HN 1.006 9.286 8.280 0.000 0.000 0.441 35 M N 6.282 125.511 119.600 -0.618 0.000 2.205 35 M HA 0.293 4.794 4.480 0.034 0.000 0.344 35 M C -1.990 173.951 176.300 -0.598 0.000 1.085 35 M CA -0.530 54.611 55.300 -0.265 0.000 1.001 35 M CB 0.859 33.453 32.600 -0.010 0.000 1.626 35 M HN 0.828 9.118 8.290 0.000 0.000 0.442 36 W N 5.579 126.644 121.300 -0.392 0.000 2.411 36 W HA 0.475 5.155 4.660 0.033 0.000 0.317 36 W C -1.326 175.150 176.519 -0.072 0.000 1.030 36 W CA -0.583 56.646 57.345 -0.193 0.000 1.239 36 W CB 1.394 30.880 29.460 0.044 0.000 1.304 36 W HN 0.520 8.700 8.180 0.000 0.000 0.437 37 T N 7.778 122.394 114.554 0.103 0.000 2.743 37 T HA 0.471 4.841 4.350 0.034 0.000 0.292 37 T C 0.002 174.600 174.700 -0.170 0.000 0.972 37 T CA -0.336 61.722 62.100 -0.071 0.000 0.967 37 T CB 0.509 69.376 68.868 -0.001 0.000 0.926 37 T HN 0.194 8.434 8.240 0.000 0.000 0.459 38 I N 4.431 124.808 120.570 -0.321 0.000 2.306 38 I HA 0.239 4.430 4.170 0.034 0.000 0.288 38 I C 0.368 176.470 176.117 -0.026 0.000 1.036 38 I CA -0.835 60.321 61.300 -0.240 0.000 1.221 38 I CB 0.483 38.262 38.000 -0.368 0.000 1.385 38 I HN 0.478 8.688 8.210 0.000 0.000 0.472 39 N N 6.452 125.166 118.700 0.025 0.000 2.503 39 N HA 0.112 4.872 4.740 0.034 0.000 0.267 39 N C 0.212 175.776 175.510 0.090 0.000 1.214 39 N CA -0.010 53.070 53.050 0.050 0.000 0.959 39 N CB 0.532 39.039 38.487 0.033 0.000 1.142 39 N HN 0.517 8.897 8.380 0.000 0.000 0.455 40 N N 0.646 119.413 118.700 0.110 0.000 2.725 40 N HA -0.236 4.524 4.740 0.034 0.000 0.251 40 N C 0.455 176.118 175.510 0.256 0.000 1.031 40 N CA 0.275 53.436 53.050 0.184 0.000 0.720 40 N CB -1.504 36.992 38.487 0.016 0.000 0.930 40 N HN 0.542 8.922 8.380 0.000 0.000 0.543 41 F N 2.102 122.099 119.950 0.079 0.000 2.171 41 F HA -0.210 4.338 4.527 0.035 0.000 0.300 41 F C 2.538 178.369 175.800 0.050 0.000 1.090 41 F CA 1.940 59.959 58.000 0.032 0.000 1.293 41 F CB -0.243 38.741 39.000 -0.027 0.000 1.013 41 F HN 0.331 8.631 8.300 0.000 0.000 0.486 42 S N -0.731 115.018 115.700 0.082 0.000 2.469 42 S HA -0.221 4.270 4.470 0.034 0.000 0.238 42 S C 1.716 176.163 174.600 -0.255 0.000 0.998 42 S CA 1.069 59.201 58.200 -0.114 0.000 0.957 42 S CB -1.326 61.804 63.200 -0.117 0.000 0.764 42 S HN 0.342 8.652 8.310 0.000 0.000 0.514 43 F N 1.323 121.197 119.950 -0.127 0.000 2.765 43 F HA 0.358 4.905 4.527 0.034 0.000 0.302 43 F C 1.231 176.946 175.800 -0.141 0.000 1.111 43 F CA -1.059 56.878 58.000 -0.104 0.000 1.359 43 F CB -0.412 38.554 39.000 -0.057 0.000 1.097 43 F HN 0.148 8.448 8.300 0.000 0.000 0.577 44 C N 1.422 120.656 119.300 -0.110 0.000 2.590 44 C HA -0.018 4.463 4.460 0.034 0.000 0.411 44 C C 1.835 176.758 174.990 -0.113 0.000 1.420 44 C CA -0.008 58.913 59.018 -0.162 0.000 1.643 44 C CB -0.601 26.901 27.740 -0.395 0.000 2.528 44 C HN 0.460 8.690 8.230 0.000 0.000 0.606 45 R N 0.881 121.353 120.500 -0.045 0.000 2.427 45 R HA 0.071 4.431 4.340 0.034 0.000 0.262 45 R C -0.023 176.264 176.300 -0.023 0.000 0.943 45 R CA -0.125 55.958 56.100 -0.029 0.000 1.081 45 R CB 0.092 30.393 30.300 0.002 0.000 1.166 45 R HN 0.692 8.962 8.270 0.000 0.000 0.534 46 E N 2.095 122.277 120.200 -0.029 0.000 2.351 46 E HA -0.026 4.345 4.350 0.034 0.000 0.266 46 E C 0.046 176.647 176.600 0.002 0.000 1.031 46 E CA 0.536 56.935 56.400 -0.001 0.000 0.911 46 E CB 0.421 30.131 29.700 0.016 0.000 0.986 46 E HN 0.011 8.371 8.360 0.000 0.000 0.446 47 E N 1.756 121.964 120.200 0.014 0.000 2.359 47 E HA 0.134 4.505 4.350 0.034 0.000 0.255 47 E C 0.356 176.979 176.600 0.037 0.000 1.191 47 E CA -0.789 55.622 56.400 0.019 0.000 0.952 47 E CB 0.514 30.223 29.700 0.016 0.000 1.152 47 E HN 0.524 8.884 8.360 0.000 0.000 0.496 48 M N 0.476 120.102 119.600 0.043 0.000 2.261 48 M HA 0.002 4.502 4.480 0.034 0.000 0.350 48 M C 0.832 177.166 176.300 0.056 0.000 1.343 48 M CA 1.824 57.160 55.300 0.060 0.000 1.003 48 M CB -0.306 32.329 32.600 0.058 0.000 1.848 48 M HN 0.772 9.062 8.290 0.000 0.000 0.456 49 G N 3.394 112.236 108.800 0.071 0.000 2.241 49 G HA2 -0.227 3.753 3.960 0.034 0.000 0.244 49 G HA3 -0.227 3.753 3.960 0.034 0.000 0.244 49 G C -0.105 174.826 174.900 0.052 0.000 0.998 49 G CA 0.296 45.430 45.100 0.057 0.000 0.621 49 G HN 0.712 9.002 8.290 0.000 0.000 0.519 50 E N -0.101 120.132 120.200 0.056 0.000 2.343 50 E HA 0.569 4.939 4.350 0.034 0.000 0.269 50 E C -0.479 176.168 176.600 0.079 0.000 1.047 50 E CA -0.171 56.261 56.400 0.053 0.000 0.874 50 E CB 2.565 32.291 29.700 0.043 0.000 1.033 50 E HN 0.298 8.658 8.360 0.000 0.000 0.409 51 V N 3.638 123.600 119.914 0.081 0.000 2.962 51 V HA 0.508 4.648 4.120 0.034 0.000 0.313 51 V C -1.223 174.954 176.094 0.138 0.000 1.099 51 V CA -0.627 61.743 62.300 0.117 0.000 0.971 51 V CB 1.697 33.574 31.823 0.090 0.000 1.028 51 V HN 0.503 8.693 8.190 0.000 0.000 0.430 52 I N 5.918 126.615 120.570 0.213 0.000 2.465 52 I HA 0.512 4.702 4.170 0.034 0.000 0.291 52 I C -0.355 175.979 176.117 0.363 0.000 1.014 52 I CA -0.696 60.769 61.300 0.276 0.000 1.093 52 I CB 1.888 40.083 38.000 0.325 0.000 1.267 52 I HN 0.640 8.850 8.210 0.000 0.000 0.431 53 K N 4.095 124.634 120.400 0.231 0.000 2.156 53 K HA 0.651 4.991 4.320 0.034 0.000 0.250 53 K C -0.232 176.328 176.600 -0.066 0.000 0.955 53 K CA -0.602 55.719 56.287 0.056 0.000 0.855 53 K CB 1.934 34.425 32.500 -0.015 0.000 1.101 53 K HN 0.637 8.887 8.250 0.000 0.000 0.434 54 S N 1.484 116.820 115.700 -0.607 0.000 2.655 54 S HA 0.211 4.701 4.470 0.034 0.000 0.265 54 S C 0.087 174.489 174.600 -0.329 0.000 1.240 54 S CA -0.748 56.969 58.200 -0.806 0.000 0.986 54 S CB 0.961 63.230 63.200 -1.552 0.000 0.985 54 S HN 0.620 8.930 8.310 0.000 0.000 0.562 55 S N 1.373 116.953 115.700 -0.201 0.000 2.580 55 S HA 0.310 4.801 4.470 0.034 0.000 0.266 55 S C 0.690 175.159 174.600 -0.218 0.000 1.354 55 S CA -0.149 57.978 58.200 -0.121 0.000 1.008 55 S CB -0.002 63.199 63.200 0.001 0.000 0.898 55 S HN 0.984 9.294 8.310 0.000 0.000 0.555 56 T N 0.468 114.928 114.554 -0.156 0.000 2.899 56 T HA 0.578 4.949 4.350 0.034 0.000 0.295 56 T C -0.371 174.254 174.700 -0.124 0.000 1.033 56 T CA -0.582 61.403 62.100 -0.192 0.000 1.084 56 T CB -0.082 68.683 68.868 -0.171 0.000 0.979 56 T HN 0.505 8.745 8.240 0.000 0.000 0.532 57 F N -0.804 119.009 119.950 -0.228 0.000 2.664 57 F HA 0.857 5.402 4.527 0.029 0.000 0.317 57 F C -0.364 175.468 175.800 0.053 0.000 1.108 57 F CA -0.979 56.937 58.000 -0.140 0.000 0.957 57 F CB 1.368 40.184 39.000 -0.306 0.000 1.365 57 F HN 0.937 9.237 8.300 0.000 0.000 0.475 58 S N -0.074 115.748 115.700 0.204 0.000 2.819 58 S HA 0.736 5.226 4.470 0.034 0.000 0.299 58 S C -0.677 173.799 174.600 -0.206 0.000 1.192 58 S CA -0.253 57.928 58.200 -0.033 0.000 0.847 58 S CB 0.695 63.844 63.200 -0.084 0.000 1.224 58 S HN 1.384 9.694 8.310 0.000 0.000 0.537 65 L N 1.961 123.093 121.223 -0.152 0.000 2.343 65 L HA 0.644 5.004 4.340 0.034 0.000 0.275 65 L C -0.377 176.307 176.870 -0.311 0.000 1.056 65 L CA -1.272 53.404 54.840 -0.273 0.000 0.804 65 L CB 1.637 43.526 42.059 -0.284 0.000 1.203 65 L HN 0.030 8.260 8.230 0.000 0.000 0.440 66 K N 2.238 122.361 120.400 -0.463 0.000 2.397 66 K HA 0.463 4.803 4.320 0.034 0.000 0.253 66 K C -1.364 174.859 176.600 -0.628 0.000 0.932 66 K CA -0.399 55.649 56.287 -0.398 0.000 0.795 66 K CB 2.292 34.625 32.500 -0.278 0.000 1.159 66 K HN 0.387 8.637 8.250 0.000 0.000 0.424 67 W N 1.539 122.470 121.300 -0.616 0.000 2.820 67 W HA 0.603 5.284 4.660 0.036 0.000 0.350 67 W C 0.207 176.219 176.519 -0.845 0.000 1.116 67 W CA -0.408 56.486 57.345 -0.751 0.000 1.146 67 W CB 1.225 30.058 29.460 -1.044 0.000 1.433 67 W HN 0.683 8.863 8.180 0.000 0.000 0.561 68 C N -0.373 118.768 119.300 -0.265 0.000 3.291 68 C HA 0.846 5.327 4.460 0.034 0.000 0.316 68 C C -0.980 174.008 174.990 -0.003 0.000 1.391 68 C CA -1.272 57.644 59.018 -0.170 0.000 1.394 68 C CB 0.416 28.030 27.740 -0.209 0.000 1.744 68 C HN 0.665 8.895 8.230 0.000 0.000 0.461 69 L N 1.146 122.298 121.223 -0.118 0.000 2.352 69 L HA 0.740 5.101 4.340 0.034 0.000 0.269 69 L C 0.211 176.976 176.870 -0.175 0.000 1.034 69 L CA -0.558 54.196 54.840 -0.143 0.000 0.806 69 L CB 1.139 43.082 42.059 -0.193 0.000 1.244 69 L HN 0.764 8.994 8.230 0.000 0.000 0.447 70 R N 0.883 121.425 120.500 0.070 0.000 2.574 70 R HA 0.667 5.028 4.340 0.034 0.000 0.288 70 R C -1.561 174.952 176.300 0.356 0.000 1.004 70 R CA -0.624 55.604 56.100 0.213 0.000 0.895 70 R CB 2.864 33.255 30.300 0.153 0.000 1.191 70 R HN 0.332 8.602 8.270 0.000 0.000 0.444 71 V N 2.719 122.889 119.914 0.428 0.000 2.656 71 V HA 0.426 4.567 4.120 0.034 0.000 0.307 71 V C -1.267 174.997 176.094 0.283 0.000 1.051 71 V CA -0.861 61.634 62.300 0.325 0.000 0.893 71 V CB 2.220 34.192 31.823 0.248 0.000 0.999 71 V HN 0.764 8.954 8.190 0.000 0.000 0.426 72 N N 7.500 126.364 118.700 0.273 0.000 2.589 72 N HA 0.423 5.184 4.740 0.034 0.000 0.232 72 N C -2.290 173.351 175.510 0.219 0.000 1.015 72 N CA -1.250 51.936 53.050 0.226 0.000 0.931 72 N CB 1.788 40.416 38.487 0.236 0.000 1.150 72 N HN 0.414 8.794 8.380 0.000 0.000 0.512 73 P HA -0.147 4.273 4.420 0.000 0.000 0.218 73 P C 0.203 177.600 177.300 0.161 0.000 1.148 73 P CA 1.225 64.446 63.100 0.202 0.000 0.822 73 P CB 0.336 32.058 31.700 0.037 0.000 0.784 74 K N -0.648 119.823 120.400 0.119 0.000 2.576 74 K HA 0.388 4.729 4.320 0.034 0.000 0.209 74 K C 0.336 177.018 176.600 0.137 0.000 1.049 74 K CA -0.021 56.329 56.287 0.105 0.000 1.140 74 K CB 0.187 32.722 32.500 0.058 0.000 0.871 74 K HN 0.114 8.364 8.250 0.000 0.000 0.479 75 G N 0.952 109.862 108.800 0.183 0.000 2.733 75 G HA2 -0.247 3.733 3.960 0.034 0.000 0.686 75 G HA3 -0.247 3.733 3.960 0.034 0.000 0.686 75 G C 0.041 175.049 174.900 0.181 0.000 1.373 75 G CA -0.613 44.612 45.100 0.208 0.000 0.838 75 G HN 0.168 8.458 8.290 0.000 0.000 0.588 76 L N 0.728 122.071 121.223 0.201 0.000 2.109 76 L HA 0.300 4.660 4.340 0.034 0.000 0.207 76 L C 1.241 178.179 176.870 0.112 0.000 1.086 76 L CA 3.057 57.996 54.840 0.166 0.000 0.760 76 L CB -0.468 41.713 42.059 0.205 0.000 0.910 76 L HN 1.119 9.349 8.230 0.000 0.000 0.437 77 D N -4.234 116.236 120.400 0.117 0.000 2.768 77 D HA 0.093 4.753 4.640 0.034 0.000 0.327 77 D C 0.640 176.996 176.300 0.093 0.000 1.302 77 D CA -0.303 53.749 54.000 0.088 0.000 0.897 77 D CB 0.278 41.121 40.800 0.073 0.000 1.420 77 D HN -0.176 8.194 8.370 0.000 0.000 0.494 78 E N 0.016 120.261 120.200 0.075 0.000 2.085 78 E HA -0.239 4.131 4.350 0.034 0.000 0.194 78 E C 1.535 178.190 176.600 0.091 0.000 0.994 78 E CA 2.012 58.457 56.400 0.074 0.000 0.801 78 E CB -0.053 29.681 29.700 0.057 0.000 0.743 78 E HN 0.572 8.932 8.360 0.000 0.000 0.453 79 E N -0.505 119.749 120.200 0.090 0.000 2.153 79 E HA -0.139 4.231 4.350 0.034 0.000 0.194 79 E C 0.767 177.449 176.600 0.136 0.000 0.988 79 E CA 1.391 57.849 56.400 0.097 0.000 0.811 79 E CB -0.029 29.717 29.700 0.076 0.000 0.746 79 E HN 0.313 8.673 8.360 0.000 0.000 0.466 80 S N -0.404 115.392 115.700 0.159 0.000 2.663 80 S HA 0.127 4.617 4.470 0.034 0.000 0.243 80 S C 1.157 175.930 174.600 0.289 0.000 1.009 80 S CA -0.405 57.937 58.200 0.236 0.000 0.988 80 S CB 0.311 63.617 63.200 0.177 0.000 0.896 80 S HN 0.273 8.583 8.310 0.000 0.000 0.502 81 K N 1.003 121.527 120.400 0.206 0.000 2.362 81 K HA -0.010 4.330 4.320 0.034 0.000 0.200 81 K C 0.159 176.837 176.600 0.131 0.000 1.046 81 K CA 1.229 57.606 56.287 0.151 0.000 0.952 81 K CB -0.215 32.345 32.500 0.100 0.000 0.753 81 K HN 0.134 8.384 8.250 0.000 0.000 0.466 82 D N -0.301 120.190 120.400 0.152 0.000 2.339 82 D HA 0.073 4.734 4.640 0.034 0.000 0.217 82 D C -0.547 175.617 176.300 -0.226 0.000 1.050 82 D CA 0.375 54.347 54.000 -0.047 0.000 0.856 82 D CB 0.089 40.804 40.800 -0.141 0.000 0.922 82 D HN 0.207 8.577 8.370 0.000 0.000 0.518 83 Y N -0.525 119.839 120.300 0.105 0.000 2.570 83 Y HA 0.408 4.978 4.550 0.034 0.000 0.345 83 Y C -0.109 175.890 175.900 0.165 0.000 1.014 83 Y CA -1.287 56.891 58.100 0.130 0.000 1.063 83 Y CB 1.267 39.806 38.460 0.132 0.000 1.272 83 Y HN -0.331 7.949 8.280 0.000 0.000 0.477 84 L N 1.641 123.090 121.223 0.376 0.000 2.331 84 L HA 0.350 4.710 4.340 0.034 0.000 0.278 84 L C -0.150 176.939 176.870 0.365 0.000 1.106 84 L CA 0.444 55.494 54.840 0.351 0.000 0.824 84 L CB 0.842 43.115 42.059 0.357 0.000 1.142 84 L HN 0.549 8.779 8.230 0.000 0.000 0.443 85 S N 4.003 119.874 115.700 0.284 0.000 2.489 85 S HA 0.743 5.234 4.470 0.034 0.000 0.291 85 S C -0.818 173.810 174.600 0.046 0.000 1.151 85 S CA -0.510 57.800 58.200 0.184 0.000 1.082 85 S CB 1.558 64.933 63.200 0.292 0.000 1.019 85 S HN 0.385 8.695 8.310 0.000 0.000 0.492 86 L N 3.545 124.604 121.223 -0.273 0.000 2.438 86 L HA 0.658 5.018 4.340 0.034 0.000 0.270 86 L C -2.066 174.465 176.870 -0.564 0.000 0.972 86 L CA -0.385 54.245 54.840 -0.349 0.000 0.831 86 L CB 0.989 42.699 42.059 -0.583 0.000 1.273 86 L HN 0.687 8.917 8.230 0.000 0.000 0.405 87 Y N 4.172 124.417 120.300 -0.092 0.000 2.545 87 Y HA 0.659 5.229 4.550 0.033 0.000 0.348 87 Y C -0.899 174.985 175.900 -0.027 0.000 1.002 87 Y CA -0.965 57.135 58.100 -0.001 0.000 1.039 87 Y CB 2.081 40.544 38.460 0.006 0.000 1.271 87 Y HN 0.534 8.814 8.280 0.000 0.000 0.467 88 L N 3.745 125.131 121.223 0.271 0.000 2.272 88 L HA 0.630 4.990 4.340 0.034 0.000 0.289 88 L C -1.533 175.541 176.870 0.341 0.000 1.032 88 L CA -0.664 54.328 54.840 0.253 0.000 0.810 88 L CB 0.910 43.043 42.059 0.123 0.000 1.205 88 L HN 0.605 8.835 8.230 0.000 0.000 0.422 89 L N 5.662 127.032 121.223 0.245 0.000 2.307 89 L HA 0.518 4.879 4.340 0.034 0.000 0.284 89 L C -1.110 175.814 176.870 0.091 0.000 1.023 89 L CA -0.490 54.451 54.840 0.169 0.000 0.810 89 L CB 1.583 43.655 42.059 0.021 0.000 1.231 89 L HN 0.669 8.899 8.230 0.000 0.000 0.423 90 L N 6.217 127.437 121.223 -0.005 0.000 2.295 90 L HA 0.285 4.646 4.340 0.034 0.000 0.288 90 L C 0.472 177.132 176.870 -0.350 0.000 1.079 90 L CA 0.458 55.001 54.840 -0.494 0.000 0.830 90 L CB 0.957 42.693 42.059 -0.539 0.000 1.200 90 L HN 0.660 8.890 8.230 0.000 0.000 0.438 91 V N 3.467 123.144 119.914 -0.395 0.000 2.379 91 V HA 0.213 4.353 4.120 0.034 0.000 0.243 91 V C 1.341 177.280 176.094 -0.257 0.000 1.035 91 V CA 1.475 63.615 62.300 -0.268 0.000 1.035 91 V CB -0.703 30.974 31.823 -0.243 0.000 0.673 91 V HN 0.922 9.112 8.190 0.000 0.000 0.457 92 S N -1.806 113.697 115.700 -0.328 0.000 2.575 92 S HA 0.636 5.126 4.470 0.034 0.000 0.278 92 S C -0.974 173.442 174.600 -0.306 0.000 1.139 92 S CA -0.259 57.786 58.200 -0.259 0.000 0.954 92 S CB 1.856 64.933 63.200 -0.206 0.000 1.054 92 S HN 0.260 8.570 8.310 0.000 0.000 0.483 93 C N 5.764 124.928 119.300 -0.227 0.000 2.817 93 C HA 0.748 5.228 4.460 0.034 0.000 0.385 93 C C -1.959 172.956 174.990 -0.125 0.000 1.050 93 C CA -0.990 57.905 59.018 -0.205 0.000 1.245 93 C CB 1.309 28.913 27.740 -0.227 0.000 1.706 93 C HN 0.744 8.974 8.230 0.000 0.000 0.488 94 P HA 0.098 4.518 4.420 0.000 0.000 0.220 94 P C 0.661 177.932 177.300 -0.048 0.000 1.152 94 P CA 1.265 64.324 63.100 -0.067 0.000 0.812 94 P CB 0.036 31.701 31.700 -0.058 0.000 0.792 95 K N 0.514 120.888 120.400 -0.043 0.000 2.319 95 K HA 0.206 4.547 4.320 0.034 0.000 0.265 95 K C 1.424 178.015 176.600 -0.014 0.000 1.000 95 K CA 0.275 56.550 56.287 -0.019 0.000 0.943 95 K CB -0.825 31.672 32.500 -0.004 0.000 0.950 95 K HN -0.020 8.230 8.250 0.000 0.000 0.485 96 S N 0.187 115.887 115.700 0.001 0.000 2.423 96 S HA -0.057 4.433 4.470 0.034 0.000 0.231 96 S C 0.424 175.041 174.600 0.029 0.000 1.014 96 S CA 1.289 59.494 58.200 0.008 0.000 0.965 96 S CB -0.205 63.002 63.200 0.011 0.000 0.785 96 S HN 0.832 9.142 8.310 0.000 0.000 0.495 97 E N -0.320 119.907 120.200 0.046 0.000 2.388 97 E HA 0.495 4.865 4.350 0.034 0.000 0.280 97 E C -1.474 175.194 176.600 0.112 0.000 1.019 97 E CA -1.038 55.416 56.400 0.091 0.000 0.806 97 E CB 1.801 31.561 29.700 0.100 0.000 1.246 97 E HN 0.026 8.386 8.360 0.000 0.000 0.443 98 V N -0.733 119.292 119.914 0.185 0.000 2.808 98 V HA 0.664 4.804 4.120 0.034 0.000 0.308 98 V C -0.690 175.615 176.094 0.350 0.000 1.099 98 V CA -1.059 61.374 62.300 0.222 0.000 0.920 98 V CB 1.738 33.681 31.823 0.201 0.000 1.014 98 V HN 0.721 8.911 8.190 0.000 0.000 0.425 99 R N 2.641 123.312 120.500 0.285 0.000 2.404 99 R HA 0.876 5.236 4.340 0.034 0.000 0.291 99 R C -0.267 176.236 176.300 0.338 0.000 1.025 99 R CA -0.067 56.220 56.100 0.312 0.000 0.991 99 R CB 1.927 32.326 30.300 0.164 0.000 1.053 99 R HN 1.185 9.455 8.270 0.000 0.000 0.479 100 A N 2.831 125.913 122.820 0.437 0.000 2.517 100 A HA 0.387 4.728 4.320 0.034 0.000 0.297 100 A C -0.987 176.811 177.584 0.357 0.000 1.050 100 A CA -0.897 51.334 52.037 0.324 0.000 0.694 100 A CB 1.451 20.558 19.000 0.178 0.000 1.277 100 A HN 0.598 8.748 8.150 0.000 0.000 0.400 101 K N 0.756 121.243 120.400 0.144 0.000 2.098 101 K HA 0.717 5.058 4.320 0.034 0.000 0.261 101 K C -0.998 175.616 176.600 0.024 0.000 0.987 101 K CA -0.118 56.180 56.287 0.018 0.000 0.916 101 K CB 1.082 33.542 32.500 -0.068 0.000 1.039 101 K HN 0.646 8.896 8.250 0.000 0.000 0.455 102 F N -0.997 118.881 119.950 -0.120 0.000 2.645 102 F HA 0.600 5.146 4.527 0.031 0.000 0.310 102 F C -1.055 174.570 175.800 -0.292 0.000 1.102 102 F CA -1.239 56.600 58.000 -0.269 0.000 0.952 102 F CB 1.486 40.291 39.000 -0.326 0.000 1.326 102 F HN 0.258 8.558 8.300 0.000 0.000 0.456 103 K N 1.895 122.198 120.400 -0.161 0.000 2.513 103 K HA 0.639 4.980 4.320 0.034 0.000 0.251 103 K C -2.435 174.140 176.600 -0.040 0.000 0.939 103 K CA -0.521 55.691 56.287 -0.124 0.000 0.793 103 K CB 1.633 34.104 32.500 -0.049 0.000 1.241 103 K HN 0.595 8.845 8.250 0.000 0.000 0.431 104 F N 1.289 121.406 119.950 0.279 0.000 2.508 104 F HA 0.530 5.077 4.527 0.032 0.000 0.325 104 F C 0.269 176.254 175.800 0.309 0.000 1.090 104 F CA -0.665 57.448 58.000 0.189 0.000 0.945 104 F CB 2.132 41.125 39.000 -0.011 0.000 1.156 104 F HN 0.604 8.904 8.300 0.000 0.000 0.463 105 S N 1.562 117.571 115.700 0.516 0.000 2.651 105 S HA 0.831 5.321 4.470 0.034 0.000 0.279 105 S C -1.167 173.678 174.600 0.409 0.000 1.148 105 S CA -0.905 57.572 58.200 0.462 0.000 0.837 105 S CB 1.751 65.144 63.200 0.322 0.000 1.138 105 S HN 0.434 8.744 8.310 0.000 0.000 0.478 106 I N 1.362 122.112 120.570 0.299 0.000 2.412 106 I HA 0.366 4.556 4.170 0.034 0.000 0.296 106 I C -0.715 175.469 176.117 0.112 0.000 0.987 106 I CA -0.917 60.499 61.300 0.193 0.000 1.180 106 I CB 1.420 39.510 38.000 0.151 0.000 1.340 106 I HN 0.470 8.680 8.210 0.000 0.000 0.455 107 L N 6.068 127.328 121.223 0.062 0.000 2.292 107 L HA 0.295 4.656 4.340 0.034 0.000 0.284 107 L C 0.172 177.034 176.870 -0.014 0.000 1.065 107 L CA -0.718 54.123 54.840 0.002 0.000 0.806 107 L CB 0.816 42.849 42.059 -0.042 0.000 1.175 107 L HN 0.682 8.912 8.230 0.000 0.000 0.431 108 N N 2.578 121.268 118.700 -0.016 0.000 2.366 108 N HA 0.162 4.922 4.740 0.034 0.000 0.277 108 N C 0.872 176.362 175.510 -0.034 0.000 1.275 108 N CA 0.002 53.039 53.050 -0.022 0.000 0.964 108 N CB 0.463 38.943 38.487 -0.010 0.000 1.167 108 N HN 0.567 8.947 8.380 0.000 0.000 0.568 109 A N -0.440 122.360 122.820 -0.034 0.000 1.978 109 A HA -0.171 4.170 4.320 0.034 0.000 0.220 109 A C 1.748 179.312 177.584 -0.034 0.000 1.170 109 A CA 1.380 53.397 52.037 -0.034 0.000 0.636 109 A CB -0.676 18.306 19.000 -0.030 0.000 0.810 109 A HN 0.715 8.865 8.150 0.000 0.000 0.448 110 K N -1.667 118.713 120.400 -0.033 0.000 2.444 110 K HA 0.192 4.533 4.320 0.034 0.000 0.193 110 K C 1.020 177.591 176.600 -0.048 0.000 1.024 110 K CA 0.492 56.757 56.287 -0.035 0.000 1.077 110 K CB -0.070 32.412 32.500 -0.029 0.000 0.833 110 K HN 0.677 8.927 8.250 0.000 0.000 0.517 111 G N 1.981 110.746 108.800 -0.058 0.000 2.143 111 G HA2 -0.266 3.715 3.960 0.034 0.000 0.249 111 G HA3 -0.266 3.715 3.960 0.034 0.000 0.249 111 G C -0.402 174.437 174.900 -0.101 0.000 0.981 111 G CA -0.030 45.018 45.100 -0.086 0.000 0.665 111 G HN 0.396 8.686 8.290 0.000 0.000 0.528 112 E N 0.735 120.895 120.200 -0.067 0.000 2.331 112 E HA 0.421 4.791 4.350 0.034 0.000 0.272 112 E C 0.198 176.775 176.600 -0.038 0.000 1.036 112 E CA -0.447 55.920 56.400 -0.056 0.000 0.864 112 E CB 0.902 30.583 29.700 -0.033 0.000 1.035 112 E HN 0.528 8.888 8.360 0.000 0.000 0.408 113 E N 1.522 121.704 120.200 -0.029 0.000 2.360 113 E HA 0.108 4.479 4.350 0.034 0.000 0.269 113 E C -0.293 176.329 176.600 0.035 0.000 1.022 113 E CA 0.136 56.551 56.400 0.026 0.000 0.887 113 E CB 0.818 30.556 29.700 0.062 0.000 0.990 113 E HN 0.473 8.833 8.360 0.000 0.000 0.426 114 T N -0.485 114.104 114.554 0.058 0.000 2.883 114 T HA 0.294 4.664 4.350 0.034 0.000 0.301 114 T C -0.679 174.044 174.700 0.038 0.000 1.158 114 T CA -1.206 60.918 62.100 0.040 0.000 1.007 114 T CB 1.307 70.203 68.868 0.046 0.000 1.186 114 T HN 0.362 8.602 8.240 0.000 0.000 0.499 115 K N -0.510 119.875 120.400 -0.024 0.000 3.148 115 K HA -0.113 4.227 4.320 0.034 0.000 0.267 115 K C 0.350 176.893 176.600 -0.095 0.000 0.996 115 K CA 0.888 57.106 56.287 -0.115 0.000 0.737 115 K CB -2.622 29.782 32.500 -0.161 0.000 1.308 115 K HN 1.236 9.486 8.250 0.000 0.000 0.470 116 A N 0.760 123.572 122.820 -0.013 0.000 2.371 116 A HA 0.643 4.984 4.320 0.034 0.000 0.257 116 A C 0.452 178.012 177.584 -0.039 0.000 1.089 116 A CA -0.110 51.965 52.037 0.065 0.000 0.794 116 A CB 0.467 19.511 19.000 0.072 0.000 1.029 116 A HN 0.351 8.501 8.150 0.000 0.000 0.488 117 M N 1.373 120.966 119.600 -0.011 0.000 2.393 117 M HA 0.405 4.905 4.480 0.034 0.000 0.299 117 M C -0.624 175.545 176.300 -0.218 0.000 1.103 117 M CA -0.114 54.995 55.300 -0.319 0.000 0.910 117 M CB 2.342 34.410 32.600 -0.887 0.000 1.659 117 M HN 0.901 9.191 8.290 0.000 0.000 0.445 118 E N 1.623 121.742 120.200 -0.135 0.000 2.266 118 E HA 0.450 4.820 4.350 0.034 0.000 0.268 118 E C -0.781 175.817 176.600 -0.002 0.000 0.879 118 E CA -0.590 55.781 56.400 -0.049 0.000 0.762 118 E CB 1.853 31.506 29.700 -0.078 0.000 1.199 118 E HN 0.717 9.077 8.360 0.000 0.000 0.422 119 S N 3.438 118.967 115.700 -0.284 0.000 2.533 119 S HA 0.028 4.518 4.470 0.034 0.000 0.282 119 S C 0.824 175.334 174.600 -0.150 0.000 1.304 119 S CA -0.483 57.496 58.200 -0.370 0.000 1.063 119 S CB 1.336 63.945 63.200 -0.985 0.000 0.881 119 S HN 0.573 8.883 8.310 0.000 0.000 0.493 120 Q N 1.629 121.409 119.800 -0.034 0.000 2.369 120 Q HA 0.034 4.394 4.340 0.034 0.000 0.206 120 Q C 0.825 176.783 176.000 -0.070 0.000 0.963 120 Q CA 1.047 56.827 55.803 -0.039 0.000 0.894 120 Q CB -0.267 28.464 28.738 -0.011 0.000 0.965 120 Q HN 0.937 9.207 8.270 0.000 0.000 0.475 121 R N -2.319 118.130 120.500 -0.085 0.000 2.795 121 R HA 0.760 5.120 4.340 0.034 0.000 0.268 121 R C -1.084 175.124 176.300 -0.154 0.000 1.041 121 R CA -0.645 55.360 56.100 -0.158 0.000 0.927 121 R CB 0.781 30.922 30.300 -0.264 0.000 1.235 121 R HN -0.127 8.143 8.270 0.000 0.000 0.463 122 A N 0.925 123.655 122.820 -0.150 0.000 2.388 122 A HA 0.441 4.781 4.320 0.034 0.000 0.257 122 A C -1.188 176.265 177.584 -0.218 0.000 1.095 122 A CA -0.164 51.845 52.037 -0.047 0.000 0.791 122 A CB -0.010 18.997 19.000 0.011 0.000 1.029 122 A HN 0.545 8.695 8.150 0.000 0.000 0.489 123 Y N 0.134 120.393 120.300 -0.069 0.000 2.487 123 Y HA 0.489 5.058 4.550 0.032 0.000 0.337 123 Y C 0.800 176.650 175.900 -0.084 0.000 1.076 123 Y CA -0.530 57.352 58.100 -0.364 0.000 1.115 123 Y CB 1.503 39.354 38.460 -1.015 0.000 1.235 123 Y HN 0.736 9.016 8.280 0.000 0.000 0.468 124 R N 3.088 123.590 120.500 0.003 0.000 2.216 124 R HA 0.332 4.693 4.340 0.034 0.000 0.332 124 R C -1.796 174.722 176.300 0.363 0.000 1.056 124 R CA -0.089 56.146 56.100 0.226 0.000 0.901 124 R CB 0.007 30.400 30.300 0.154 0.000 1.039 124 R HN 0.567 8.837 8.270 0.000 0.000 0.456 125 F N 4.153 124.332 119.950 0.382 0.000 2.422 125 F HA 0.370 4.919 4.527 0.038 0.000 0.333 125 F C 0.418 176.301 175.800 0.139 0.000 1.095 125 F CA -0.686 57.509 58.000 0.325 0.000 1.038 125 F CB 1.864 41.049 39.000 0.308 0.000 1.156 125 F HN 0.246 8.546 8.300 0.000 0.000 0.483 126 V N -0.104 119.949 119.914 0.231 0.000 3.113 126 V HA 0.497 4.637 4.120 0.034 0.000 0.316 126 V C -0.501 175.604 176.094 0.017 0.000 1.125 126 V CA -1.285 61.069 62.300 0.089 0.000 1.026 126 V CB 1.564 33.415 31.823 0.047 0.000 1.080 126 V HN 0.811 9.001 8.190 0.000 0.000 0.444 127 Q N 0.839 120.609 119.800 -0.050 0.000 2.269 127 Q HA 0.359 4.719 4.340 0.034 0.000 0.300 127 Q C 1.158 177.108 176.000 -0.083 0.000 1.070 127 Q CA 1.553 57.295 55.803 -0.102 0.000 0.957 127 Q CB 0.022 28.696 28.738 -0.107 0.000 1.131 127 Q HN 2.119 10.389 8.270 0.000 0.000 0.377 128 G N 3.074 111.814 108.800 -0.099 0.000 2.176 128 G HA2 -0.285 3.696 3.960 0.034 0.000 0.253 128 G HA3 -0.285 3.696 3.960 0.034 0.000 0.253 128 G C -0.189 174.654 174.900 -0.096 0.000 0.979 128 G CA 0.321 45.364 45.100 -0.095 0.000 0.641 128 G HN 0.615 8.905 8.290 0.000 0.000 0.530 129 K N 1.482 121.845 120.400 -0.061 0.000 2.156 129 K HA 0.574 4.914 4.320 0.034 0.000 0.271 129 K C -0.137 176.429 176.600 -0.056 0.000 0.995 129 K CA -0.479 55.732 56.287 -0.126 0.000 0.890 129 K CB 0.990 33.419 32.500 -0.118 0.000 1.073 129 K HN 0.329 8.579 8.250 0.000 0.000 0.454 130 D N 1.766 122.009 120.400 -0.262 0.000 2.350 130 D HA 0.495 5.155 4.640 0.034 0.000 0.238 130 D C -1.035 174.984 176.300 -0.468 0.000 0.989 130 D CA -0.459 53.463 54.000 -0.130 0.000 0.921 130 D CB 0.500 41.254 40.800 -0.077 0.000 1.297 130 D HN 0.476 8.846 8.370 0.000 0.000 0.490 131 W N -0.298 120.992 121.300 -0.016 0.000 3.107 131 W HA 0.664 5.344 4.660 0.033 0.000 0.331 131 W C 0.250 176.697 176.519 -0.119 0.000 1.204 131 W CA -0.554 56.701 57.345 -0.150 0.000 1.184 131 W CB 2.808 32.018 29.460 -0.417 0.000 1.421 131 W HN 0.817 8.997 8.180 0.000 0.000 0.544 132 G N 0.191 109.094 108.800 0.171 0.000 2.393 132 G HA2 0.478 4.459 3.960 0.034 0.000 0.264 132 G HA3 0.478 4.459 3.960 0.034 0.000 0.264 132 G C -2.355 172.241 174.900 -0.507 0.000 1.221 132 G CA -0.945 44.020 45.100 -0.225 0.000 0.912 132 G HN 0.167 8.457 8.290 0.000 0.000 0.483 133 F N 1.127 121.040 119.950 -0.062 0.000 2.445 133 F HA 0.570 5.116 4.527 0.032 0.000 0.348 133 F C 1.194 176.922 175.800 -0.120 0.000 1.125 133 F CA -0.750 57.268 58.000 0.031 0.000 0.983 133 F CB 2.405 41.564 39.000 0.266 0.000 1.198 133 F HN 0.489 8.789 8.300 0.000 0.000 0.436 134 K N 1.806 122.266 120.400 0.098 0.000 2.211 134 K HA 0.015 4.355 4.320 0.034 0.000 0.203 134 K C 0.211 176.863 176.600 0.086 0.000 1.050 134 K CA 1.204 57.559 56.287 0.113 0.000 0.945 134 K CB 0.227 32.830 32.500 0.171 0.000 0.732 134 K HN 0.486 8.736 8.250 0.000 0.000 0.451 135 K N 0.322 120.723 120.400 0.001 0.000 2.724 135 K HA 0.074 4.414 4.320 0.034 0.000 0.198 135 K C -0.195 176.404 176.600 -0.003 0.000 1.099 135 K CA -0.364 55.729 56.287 -0.323 0.000 1.025 135 K CB 0.443 32.402 32.500 -0.901 0.000 1.509 135 K HN -0.001 8.249 8.250 0.000 0.000 0.564 136 F N 1.438 121.454 119.950 0.110 0.000 2.128 136 F HA 0.145 4.692 4.527 0.033 0.000 0.295 136 F C 0.504 176.402 175.800 0.163 0.000 1.100 136 F CA 0.801 58.881 58.000 0.133 0.000 1.260 136 F CB 0.405 39.514 39.000 0.180 0.000 1.009 136 F HN 0.167 8.467 8.300 0.000 0.000 0.476 137 I N -0.282 120.395 120.570 0.179 0.000 2.775 137 I HA 0.246 4.436 4.170 0.034 0.000 0.295 137 I C -0.621 175.634 176.117 0.230 0.000 1.287 137 I CA -1.038 60.301 61.300 0.064 0.000 1.029 137 I CB 1.655 39.602 38.000 -0.089 0.000 1.282 137 I HN -0.228 7.982 8.210 0.000 0.000 0.426 138 R N 5.159 125.684 120.500 0.042 0.000 2.449 138 R HA 0.193 4.554 4.340 0.034 0.000 0.296 138 R C 0.933 177.211 176.300 -0.036 0.000 1.047 138 R CA 0.177 56.122 56.100 -0.259 0.000 1.018 138 R CB 0.682 30.854 30.300 -0.212 0.000 0.962 138 R HN 0.652 8.922 8.270 0.000 0.000 0.428 139 R N 2.475 122.929 120.500 -0.078 0.000 2.091 139 R HA -0.137 4.223 4.340 0.034 0.000 0.238 139 R C 1.994 178.305 176.300 0.017 0.000 1.136 139 R CA 1.660 57.776 56.100 0.027 0.000 0.959 139 R CB -0.259 30.057 30.300 0.026 0.000 0.856 139 R HN 0.843 9.113 8.270 0.000 0.000 0.437 140 G N 0.085 108.874 108.800 -0.019 0.000 2.470 140 G HA2 -0.271 3.710 3.960 0.034 0.000 0.220 140 G HA3 -0.271 3.710 3.960 0.034 0.000 0.220 140 G C 1.123 176.048 174.900 0.042 0.000 1.121 140 G CA 0.246 45.344 45.100 -0.002 0.000 0.766 140 G HN 0.276 8.566 8.290 0.000 0.000 0.553 141 F N 0.565 120.472 119.950 -0.072 0.000 2.123 141 F HA 0.207 4.754 4.527 0.033 0.000 0.289 141 F C 2.220 177.995 175.800 -0.042 0.000 1.099 141 F CA 0.711 58.675 58.000 -0.059 0.000 1.234 141 F CB -0.421 38.535 39.000 -0.073 0.000 1.034 141 F HN 0.059 8.359 8.300 0.000 0.000 0.479 142 L N 0.831 121.976 121.223 -0.130 0.000 2.042 142 L HA -0.149 4.212 4.340 0.034 0.000 0.210 142 L C 1.819 178.576 176.870 -0.189 0.000 1.076 142 L CA 1.899 56.606 54.840 -0.222 0.000 0.749 142 L CB -0.881 41.170 42.059 -0.013 0.000 0.893 142 L HN 0.285 8.515 8.230 0.000 0.000 0.432 143 L N -0.842 120.337 121.223 -0.073 0.000 2.599 143 L HA 0.028 4.388 4.340 0.034 0.000 0.230 143 L C 0.473 177.295 176.870 -0.080 0.000 1.141 143 L CA -0.025 54.798 54.840 -0.028 0.000 0.877 143 L CB -0.462 41.611 42.059 0.024 0.000 1.009 143 L HN 0.223 8.453 8.230 0.000 0.000 0.447 144 D N 0.951 121.266 120.400 -0.142 0.000 2.316 144 D HA 0.101 4.761 4.640 0.034 0.000 0.245 144 D C 1.215 177.423 176.300 -0.153 0.000 1.171 144 D CA 0.608 54.531 54.000 -0.129 0.000 0.856 144 D CB 1.633 42.364 40.800 -0.115 0.000 1.090 144 D HN 0.201 8.571 8.370 0.000 0.000 0.476 145 E N 3.247 123.387 120.200 -0.100 0.000 2.171 145 E HA -0.216 4.154 4.350 0.034 0.000 0.197 145 E C 1.866 178.411 176.600 -0.093 0.000 0.997 145 E CA 1.682 58.030 56.400 -0.087 0.000 0.810 145 E CB -0.522 29.144 29.700 -0.057 0.000 0.738 145 E HN 0.659 9.019 8.360 0.000 0.000 0.467 146 A N 0.840 123.607 122.820 -0.088 0.000 2.019 146 A HA -0.176 4.164 4.320 0.034 0.000 0.219 146 A C 2.072 179.602 177.584 -0.091 0.000 1.164 146 A CA 1.619 53.614 52.037 -0.071 0.000 0.644 146 A CB -0.510 18.461 19.000 -0.048 0.000 0.805 146 A HN 0.634 8.784 8.150 0.000 0.000 0.449 147 N N -0.956 117.644 118.700 -0.167 0.000 2.494 147 N HA 0.227 4.987 4.740 0.034 0.000 0.182 147 N C 1.061 176.467 175.510 -0.173 0.000 1.076 147 N CA 0.489 53.407 53.050 -0.219 0.000 0.908 147 N CB -0.012 38.126 38.487 -0.583 0.000 0.967 147 N HN 0.579 8.959 8.380 0.000 0.000 0.449 148 G N 0.946 109.657 108.800 -0.147 0.000 2.203 148 G HA2 -0.271 3.709 3.960 0.034 0.000 0.263 148 G HA3 -0.271 3.709 3.960 0.034 0.000 0.263 148 G C 0.525 175.363 174.900 -0.103 0.000 1.012 148 G CA 0.106 45.146 45.100 -0.100 0.000 0.749 148 G HN 0.315 8.605 8.290 0.000 0.000 0.512 149 L N -0.983 120.148 121.223 -0.153 0.000 2.592 149 L HA 0.338 4.698 4.340 0.034 0.000 0.227 149 L C 1.221 178.016 176.870 -0.124 0.000 1.127 149 L CA 0.349 55.110 54.840 -0.132 0.000 0.884 149 L CB 0.166 42.126 42.059 -0.165 0.000 1.065 149 L HN 0.256 8.486 8.230 0.000 0.000 0.457 150 L N 2.004 123.164 121.223 -0.106 0.000 2.784 150 L HA 0.314 4.674 4.340 0.034 0.000 0.241 150 L C -2.246 174.601 176.870 -0.037 0.000 1.352 150 L CA -1.448 53.349 54.840 -0.072 0.000 0.911 150 L CB 0.513 42.549 42.059 -0.038 0.000 1.227 150 L HN -0.108 8.121 8.230 0.000 0.000 0.501 151 P HA 0.054 4.474 4.420 0.000 0.000 0.271 151 P C -0.182 177.113 177.300 -0.008 0.000 1.220 151 P CA 0.308 63.393 63.100 -0.024 0.000 0.768 151 P CB 0.806 32.488 31.700 -0.029 0.000 0.848 152 D N 1.111 121.513 120.400 0.004 0.000 2.911 152 D HA -0.213 4.447 4.640 0.034 0.000 0.227 152 D C 0.313 176.637 176.300 0.041 0.000 1.164 152 D CA 1.669 55.680 54.000 0.019 0.000 0.782 152 D CB -1.400 39.407 40.800 0.010 0.000 1.094 152 D HN 0.622 8.992 8.370 0.000 0.000 0.425 153 D N -0.628 119.801 120.400 0.050 0.000 2.870 153 D HA -0.204 4.456 4.640 0.034 0.000 0.228 153 D C -0.626 175.733 176.300 0.098 0.000 1.147 153 D CA 1.168 55.225 54.000 0.095 0.000 0.757 153 D CB -0.678 40.214 40.800 0.153 0.000 1.091 153 D HN 0.491 8.861 8.370 0.000 0.000 0.429 154 K N 0.123 120.544 120.400 0.035 0.000 2.244 154 K HA 0.515 4.855 4.320 0.034 0.000 0.260 154 K C -0.379 176.174 176.600 -0.079 0.000 0.951 154 K CA -1.166 55.122 56.287 0.001 0.000 0.826 154 K CB 2.015 34.506 32.500 -0.015 0.000 1.108 154 K HN 0.038 8.288 8.250 0.000 0.000 0.433 155 L N 2.264 123.388 121.223 -0.165 0.000 2.264 155 L HA 0.318 4.678 4.340 0.034 0.000 0.289 155 L C -0.869 175.855 176.870 -0.244 0.000 1.044 155 L CA 0.429 55.075 54.840 -0.323 0.000 0.807 155 L CB 1.400 43.023 42.059 -0.727 0.000 1.192 155 L HN 0.526 8.756 8.230 0.000 0.000 0.425 156 T N 6.754 121.213 114.554 -0.158 0.000 2.772 156 T HA 0.565 4.935 4.350 0.034 0.000 0.288 156 T C -0.249 174.436 174.700 -0.025 0.000 0.994 156 T CA -0.284 61.761 62.100 -0.091 0.000 0.951 156 T CB 0.554 69.390 68.868 -0.054 0.000 0.933 156 T HN 0.427 8.667 8.240 0.000 0.000 0.447 157 L N 3.246 124.476 121.223 0.012 0.000 2.334 157 L HA 0.709 5.069 4.340 0.034 0.000 0.273 157 L C -0.886 176.120 176.870 0.226 0.000 1.013 157 L CA -1.080 53.827 54.840 0.111 0.000 0.816 157 L CB 1.531 43.626 42.059 0.060 0.000 1.278 157 L HN 0.530 8.760 8.230 0.000 0.000 0.431 158 F N 2.642 122.637 119.950 0.074 0.000 2.518 158 F HA 0.526 5.069 4.527 0.026 0.000 0.323 158 F C -0.663 175.226 175.800 0.149 0.000 1.129 158 F CA -1.051 56.982 58.000 0.055 0.000 0.920 158 F CB 1.413 40.434 39.000 0.035 0.000 1.160 158 F HN 0.450 8.750 8.300 0.000 0.000 0.440 159 C N 6.437 125.470 119.300 -0.444 0.000 2.379 159 C HA 0.695 5.175 4.460 0.034 0.000 0.323 159 C C -0.871 173.780 174.990 -0.565 0.000 1.262 159 C CA -0.189 58.725 59.018 -0.174 0.000 1.581 159 C CB 0.428 28.220 27.740 0.088 0.000 2.221 159 C HN 0.938 9.168 8.230 0.000 0.000 0.497 160 E N 3.569 123.543 120.200 -0.376 0.000 2.199 160 E HA 0.672 5.042 4.350 0.034 0.000 0.269 160 E C -1.186 175.194 176.600 -0.366 0.000 0.899 160 E CA -0.586 55.569 56.400 -0.408 0.000 0.772 160 E CB 2.208 31.754 29.700 -0.256 0.000 1.155 160 E HN 0.556 8.916 8.360 0.000 0.000 0.408 161 V N 1.699 121.239 119.914 -0.625 0.000 2.656 161 V HA 0.418 4.558 4.120 0.034 0.000 0.307 161 V C -0.615 175.119 176.094 -0.599 0.000 1.051 161 V CA -0.793 61.065 62.300 -0.737 0.000 0.893 161 V CB 2.144 33.117 31.823 -1.416 0.000 0.999 161 V HN 0.621 8.811 8.190 0.000 0.000 0.426 162 S N 2.758 118.286 115.700 -0.287 0.000 2.733 162 S HA 0.526 5.016 4.470 0.034 0.000 0.307 162 S C -0.471 174.130 174.600 0.000 0.000 1.127 162 S CA -0.445 57.695 58.200 -0.099 0.000 1.097 162 S CB 1.567 64.734 63.200 -0.054 0.000 1.003 162 S HN 0.457 8.767 8.310 0.000 0.000 0.477 163 V N 4.636 124.619 119.914 0.116 0.000 2.465 163 V HA 0.388 4.528 4.120 0.034 0.000 0.279 163 V C 0.376 176.560 176.094 0.149 0.000 1.045 163 V CA -0.333 62.081 62.300 0.190 0.000 0.938 163 V CB 1.278 33.297 31.823 0.327 0.000 0.986 163 V HN 0.692 8.882 8.190 0.000 0.000 0.467 164 V N 0.000 119.997 119.914 0.139 0.000 2.409 164 V HA 0.000 4.140 4.120 0.034 0.000 0.244 164 V CA 0.000 62.359 62.300 0.099 0.000 1.235 164 V CB 0.000 31.870 31.823 0.078 0.000 1.184 164 V HN 0.000 8.190 8.190 0.000 0.000 0.556