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 2i8l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTDVLLCVGN SMMGDDGAGP LLAEKCAAAP KGNWVVIDGG SAPENDIVAI DATA SEQUENCE RELRPTRLLI VDATDMGLNP GEIRIIDPDD IAEMFMMTTH NMPLNYLIDQ DATA SEQUENCE LKEDIGEVIF LGIQPDIVGF YYPMTQPIKD AVETVYQRLE GWEGNGGFAQ DATA SEQUENCE LAVEEE 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 4.462 4.480 -0.030 0.000 0.227 1 M C 0.000 176.277 176.300 -0.039 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.031 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.019 0.000 1.302 2 T N 3.386 117.918 114.554 -0.037 0.000 2.916 2 T HA 0.236 4.555 4.350 -0.051 0.000 0.305 2 T C -2.837 171.839 174.700 -0.040 0.000 1.119 2 T CA -0.021 62.056 62.100 -0.038 0.000 1.008 2 T CB 3.107 71.964 68.868 -0.018 0.000 1.129 2 T HN -0.256 7.967 8.240 -0.030 0.000 0.480 3 D N 3.704 124.074 120.400 -0.050 0.000 2.855 3 D HA 0.588 5.423 4.640 0.008 -0.190 0.241 3 D C -1.576 174.773 176.300 0.082 0.000 1.277 3 D CA -0.594 53.387 54.000 -0.031 0.000 0.918 3 D CB 2.576 43.250 40.800 -0.210 0.000 1.462 3 D HN 0.380 8.717 8.370 -0.055 0.000 0.559 4 V N -0.784 119.218 119.914 0.147 0.000 2.769 4 V HA 0.741 5.104 4.120 0.141 -0.159 0.312 4 V C -2.559 173.633 176.094 0.164 0.000 1.058 4 V CA -3.055 59.328 62.300 0.138 0.000 0.952 4 V CB 2.699 34.554 31.823 0.053 0.000 1.019 4 V HN 0.011 8.276 8.190 0.125 0.000 0.445 5 L N 4.107 125.361 121.223 0.053 0.000 2.377 5 L HA 0.707 5.090 4.340 -0.247 -0.191 0.270 5 L C -2.650 174.127 176.870 -0.154 0.000 0.991 5 L CA -1.590 53.155 54.840 -0.158 0.000 0.851 5 L CB 2.931 44.805 42.059 -0.309 0.000 1.218 5 L HN 0.353 8.524 8.230 0.057 0.094 0.420 6 L N 8.185 129.297 121.223 -0.184 0.000 2.288 6 L HA 0.492 4.908 4.340 -0.111 -0.142 0.283 6 L C -1.394 175.352 176.870 -0.207 0.000 1.072 6 L CA -1.767 52.979 54.840 -0.157 0.000 0.862 6 L CB 0.466 42.445 42.059 -0.134 0.000 1.245 6 L HN 0.999 9.095 8.230 -0.223 0.000 0.432 7 C N 7.444 126.643 119.300 -0.168 0.000 2.662 7 C HA 0.054 4.518 4.460 -0.202 -0.126 0.420 7 C C -1.377 173.550 174.990 -0.103 0.000 1.314 7 C CA 1.135 60.060 59.018 -0.154 0.000 1.963 7 C CB 0.654 28.324 27.740 -0.117 0.000 2.686 7 C HN 0.883 9.033 8.230 -0.132 0.000 0.609 8 V N 1.893 121.758 119.914 -0.081 0.000 2.888 8 V HA 0.253 4.367 4.120 -0.011 0.000 0.309 8 V C -1.357 174.750 176.094 0.022 0.000 1.114 8 V CA -1.355 60.935 62.300 -0.017 0.000 0.940 8 V CB 3.280 35.102 31.823 -0.002 0.000 1.021 8 V HN 0.622 8.751 8.190 -0.103 0.000 0.426 9 G N 3.486 112.313 108.800 0.045 0.000 2.368 9 G HA2 -0.138 3.961 3.960 0.078 0.000 0.302 9 G HA3 -0.138 3.977 3.960 0.042 -0.131 0.302 9 G C -3.083 171.852 174.900 0.059 0.000 1.329 9 G CA -0.090 45.044 45.100 0.057 0.000 0.935 9 G HN -0.110 8.206 8.290 0.045 0.000 0.590 10 N N -0.395 118.344 118.700 0.065 0.000 2.399 10 N HA 0.362 5.159 4.740 0.095 0.000 0.284 10 N C 0.797 176.351 175.510 0.074 0.000 1.025 10 N CA -0.929 52.177 53.050 0.093 0.000 0.885 10 N CB 2.382 40.962 38.487 0.153 0.000 1.339 10 N HN 0.113 8.809 8.380 0.051 -0.286 0.487 11 S N 6.389 122.131 115.700 0.070 0.000 2.465 11 S HA -0.238 4.248 4.470 0.026 0.000 0.241 11 S C 0.312 174.945 174.600 0.056 0.000 1.000 11 S CA 2.921 61.149 58.200 0.047 0.000 0.964 11 S CB 0.131 63.353 63.200 0.037 0.000 0.763 11 S HN 0.828 9.180 8.310 0.070 0.000 0.512 12 M N -6.447 113.214 119.600 0.102 0.000 2.414 12 M HA 0.473 5.078 4.480 0.061 -0.089 0.357 12 M C -0.939 175.456 176.300 0.159 0.000 1.059 12 M CA -0.476 54.896 55.300 0.120 0.000 0.959 12 M CB 1.950 34.648 32.600 0.162 0.000 1.522 12 M HN -0.173 8.478 8.290 0.136 -0.279 0.551 13 M N 2.201 121.851 119.600 0.082 0.000 2.626 13 M HA 0.188 4.690 4.480 -0.072 -0.065 0.262 13 M C -0.066 176.207 176.300 -0.046 0.000 1.256 13 M CA -0.142 55.114 55.300 -0.074 0.000 0.981 13 M CB -0.369 32.062 32.600 -0.281 0.000 1.492 13 M HN -0.215 8.039 8.290 0.067 0.076 0.474 14 G N 0.358 109.184 108.800 0.043 0.000 2.499 14 G HA2 -0.554 3.725 3.960 0.084 0.000 0.232 14 G HA3 -0.554 3.520 3.960 -0.026 -0.130 0.232 14 G C -0.135 174.763 174.900 -0.004 0.000 1.251 14 G CA 0.202 45.318 45.100 0.026 0.000 0.917 14 G HN 0.088 8.335 8.290 0.083 0.092 0.580 15 D N 2.322 122.707 120.400 -0.025 0.000 2.311 15 D HA -0.218 4.411 4.640 -0.018 0.000 0.212 15 D C 0.766 177.055 176.300 -0.019 0.000 0.972 15 D CA 2.665 56.650 54.000 -0.025 0.000 0.887 15 D CB -0.348 40.430 40.800 -0.037 0.000 0.915 15 D HN 0.069 8.304 8.370 -0.045 0.108 0.497 16 D N -0.243 120.143 120.400 -0.022 0.000 2.228 16 D HA -0.245 4.401 4.640 0.010 0.000 0.203 16 D C 2.126 178.434 176.300 0.013 0.000 0.988 16 D CA 2.328 56.326 54.000 -0.004 0.000 0.864 16 D CB 0.048 40.832 40.800 -0.027 0.000 0.928 16 D HN -0.684 7.608 8.370 -0.037 0.056 0.469 17 G N -1.614 107.190 108.800 0.007 0.000 3.186 17 G HA2 -0.094 3.854 3.960 0.018 0.000 0.214 17 G HA3 -0.094 3.871 3.960 0.008 0.000 0.214 17 G C -0.604 174.292 174.900 -0.007 0.000 1.222 17 G CA -0.217 44.887 45.100 0.008 0.000 0.921 17 G HN -0.202 8.049 8.290 0.001 0.039 0.504 18 A N 2.507 125.323 122.820 -0.007 0.000 1.858 18 A HA -0.217 4.085 4.320 -0.029 0.000 0.216 18 A C 1.579 179.136 177.584 -0.045 0.000 1.190 18 A CA 3.020 55.043 52.037 -0.024 0.000 0.617 18 A CB -0.521 18.471 19.000 -0.014 0.000 0.827 18 A HN -0.237 7.801 8.150 0.007 0.116 0.443 19 G N -1.913 106.862 108.800 -0.043 0.000 2.459 19 G HA2 -0.192 3.701 3.960 -0.111 0.000 0.217 19 G HA3 -0.192 3.973 3.960 -0.068 -0.246 0.217 19 G C -1.618 173.245 174.900 -0.062 0.000 1.183 19 G CA 2.637 47.693 45.100 -0.073 0.000 0.776 19 G HN -0.252 8.028 8.290 -0.016 0.000 0.552 20 P HA -0.256 4.145 4.420 -0.032 0.000 0.216 20 P C 0.888 178.159 177.300 -0.047 0.000 1.153 20 P CA 2.616 65.697 63.100 -0.031 0.000 0.858 20 P CB -0.201 31.495 31.700 -0.007 0.000 0.789 21 L N -2.494 118.697 121.223 -0.053 0.000 2.109 21 L HA -0.188 4.108 4.340 -0.073 0.000 0.207 21 L C 1.733 178.540 176.870 -0.105 0.000 1.086 21 L CA 3.092 57.889 54.840 -0.073 0.000 0.760 21 L CB -0.305 41.716 42.059 -0.063 0.000 0.910 21 L HN -0.311 7.893 8.230 -0.044 0.000 0.437 22 L N -0.149 121.018 121.223 -0.094 0.000 2.017 22 L HA -0.381 3.897 4.340 -0.103 0.000 0.208 22 L C 1.110 177.923 176.870 -0.094 0.000 1.073 22 L CA 2.986 57.767 54.840 -0.098 0.000 0.745 22 L CB -0.786 41.210 42.059 -0.106 0.000 0.894 22 L HN -0.279 7.902 8.230 -0.081 0.000 0.432 23 A N -1.269 121.500 122.820 -0.086 0.000 1.908 23 A HA -0.376 3.906 4.320 -0.062 0.000 0.218 23 A C 1.932 179.481 177.584 -0.059 0.000 1.181 23 A CA 3.256 55.253 52.037 -0.066 0.000 0.627 23 A CB -0.940 18.026 19.000 -0.056 0.000 0.818 23 A HN 0.524 8.514 8.150 -0.086 0.108 0.445 24 E N -1.291 118.864 120.200 -0.074 0.000 2.051 24 E HA -0.386 3.932 4.350 -0.053 0.000 0.192 24 E C 2.291 178.823 176.600 -0.112 0.000 0.991 24 E CA 3.349 59.702 56.400 -0.078 0.000 0.799 24 E CB -0.190 29.462 29.700 -0.079 0.000 0.748 24 E HN -0.167 8.146 8.360 -0.077 0.000 0.449 25 K N -0.770 119.508 120.400 -0.203 0.000 2.026 25 K HA -0.297 3.810 4.320 -0.356 0.000 0.208 25 K C 2.649 179.165 176.600 -0.140 0.000 1.048 25 K CA 3.164 59.218 56.287 -0.389 0.000 0.929 25 K CB -0.024 31.953 32.500 -0.871 0.000 0.713 25 K HN -0.430 7.700 8.250 -0.199 0.000 0.439 26 C N -1.453 117.857 119.300 0.015 0.000 2.425 26 C HA -0.265 4.536 4.460 0.303 -0.160 0.277 26 C C 2.415 177.456 174.990 0.085 0.000 1.280 26 C CA 3.616 62.722 59.018 0.146 0.000 1.744 26 C CB 0.021 27.815 27.740 0.090 0.000 1.989 26 C HN 0.284 8.491 8.230 -0.038 0.000 0.491 27 A N -0.760 122.076 122.820 0.027 0.000 1.902 27 A HA -0.336 4.003 4.320 0.032 0.000 0.217 27 A C 1.200 178.800 177.584 0.025 0.000 1.181 27 A CA 2.668 54.718 52.037 0.021 0.000 0.623 27 A CB -0.554 18.446 19.000 0.000 0.000 0.818 27 A HN 0.258 8.298 8.150 -0.002 0.109 0.443 28 A N -1.863 120.964 122.820 0.012 0.000 1.969 28 A HA -0.121 4.206 4.320 0.012 0.000 0.218 28 A C -0.154 177.463 177.584 0.055 0.000 1.169 28 A CA 1.239 53.285 52.037 0.016 0.000 0.635 28 A CB 0.757 19.745 19.000 -0.019 0.000 0.810 28 A HN -0.112 8.030 8.150 -0.014 0.000 0.445 29 A N -2.794 120.089 122.820 0.106 0.000 2.741 29 A HA 0.300 4.684 4.320 0.107 0.000 0.298 29 A C -3.245 174.456 177.584 0.195 0.000 1.153 29 A CA -1.979 50.150 52.037 0.154 0.000 0.816 29 A CB 0.296 19.424 19.000 0.213 0.000 1.396 29 A HN -0.419 7.684 8.150 0.111 0.114 0.407 30 P HA -0.047 4.571 4.420 0.151 -0.107 0.270 30 P C -1.317 176.058 177.300 0.125 0.000 1.221 30 P CA -0.153 63.025 63.100 0.130 0.000 0.788 30 P CB 0.581 32.335 31.700 0.090 0.000 0.904 31 K N -0.521 119.980 120.400 0.167 0.000 2.512 31 K HA 0.143 4.517 4.320 0.090 0.000 0.263 31 K C 0.440 177.186 176.600 0.244 0.000 0.966 31 K CA -1.155 55.239 56.287 0.178 0.000 0.851 31 K CB 2.470 35.072 32.500 0.171 0.000 1.395 31 K HN 0.004 8.383 8.250 0.215 0.000 0.440 32 G N 0.775 109.641 108.800 0.110 0.000 2.468 32 G HA2 -0.457 3.434 3.960 -0.115 0.000 0.311 32 G HA3 -0.457 3.499 3.960 -0.213 -0.124 0.311 32 G C -0.758 173.884 174.900 -0.429 0.000 0.942 32 G CA 1.225 46.225 45.100 -0.167 0.000 0.893 32 G HN 0.368 8.724 8.290 0.109 0.000 0.513 33 N N -3.838 114.754 118.700 -0.180 0.000 2.701 33 N HA -0.437 4.276 4.740 -0.046 0.000 0.250 33 N C -0.926 174.487 175.510 -0.161 0.000 1.046 33 N CA 0.822 53.787 53.050 -0.142 0.000 0.733 33 N CB -0.106 38.295 38.487 -0.143 0.000 0.973 33 N HN -0.163 8.130 8.380 -0.061 0.051 0.541 34 W N -3.719 117.553 121.300 -0.047 0.000 2.303 34 W HA -0.151 4.616 4.660 -0.071 -0.150 0.318 34 W C 1.283 177.771 176.519 -0.051 0.000 1.362 34 W CA -0.239 57.066 57.345 -0.067 0.000 1.234 34 W CB 0.308 29.705 29.460 -0.104 0.000 1.248 34 W HN -0.033 8.184 8.180 0.091 0.018 0.546 35 V N 7.194 127.202 119.914 0.158 0.000 2.302 35 V HA -0.108 4.055 4.120 0.073 0.000 0.244 35 V C -0.384 175.763 176.094 0.088 0.000 1.160 35 V CA 0.133 62.487 62.300 0.090 0.000 1.127 35 V CB -1.433 30.419 31.823 0.047 0.000 1.253 35 V HN 0.831 9.108 8.190 0.146 0.000 0.496 36 V N 9.511 129.472 119.914 0.078 0.000 2.673 36 V HA -0.011 4.280 4.120 -0.001 -0.172 0.303 36 V C -0.686 175.409 176.094 0.002 0.000 1.046 36 V CA 0.297 62.610 62.300 0.022 0.000 1.126 36 V CB 0.601 32.432 31.823 0.014 0.000 0.934 36 V HN -0.357 7.876 8.190 0.092 0.013 0.487 37 I N 5.925 126.480 120.570 -0.025 0.000 2.686 37 I HA 0.238 4.399 4.170 -0.014 0.000 0.295 37 I C -2.575 173.516 176.117 -0.043 0.000 1.114 37 I CA -1.023 60.262 61.300 -0.026 0.000 1.038 37 I CB 4.299 42.285 38.000 -0.023 0.000 1.238 37 I HN 0.693 8.873 8.210 -0.049 0.000 0.420 38 D N 4.058 124.440 120.400 -0.031 0.000 2.469 38 D HA 0.364 5.129 4.640 -0.048 -0.153 0.251 38 D C 0.915 177.205 176.300 -0.018 0.000 1.173 38 D CA -1.400 52.581 54.000 -0.032 0.000 0.882 38 D CB 1.195 41.981 40.800 -0.024 0.000 1.129 38 D HN 0.045 8.403 8.370 -0.019 0.000 0.549 39 G N 2.480 111.268 108.800 -0.021 0.000 2.509 39 G HA2 -0.175 3.968 3.960 -0.002 0.000 0.218 39 G HA3 -0.175 3.780 3.960 -0.009 0.000 0.218 39 G C 0.539 175.449 174.900 0.016 0.000 1.124 39 G CA 0.318 45.415 45.100 -0.004 0.000 0.776 39 G HN 0.938 9.205 8.290 -0.037 0.000 0.547 40 G N 0.247 109.057 108.800 0.017 0.000 2.305 40 G HA2 -0.339 3.640 3.960 0.032 0.000 0.287 40 G HA3 -0.339 3.640 3.960 0.031 0.000 0.287 40 G C -0.536 174.398 174.900 0.057 0.000 1.036 40 G CA 0.811 45.931 45.100 0.034 0.000 0.887 40 G HN -0.143 8.436 8.290 0.004 -0.286 0.505 41 S N -5.900 109.838 115.700 0.064 0.000 3.270 41 S HA -0.444 4.077 4.470 0.086 0.000 0.293 41 S C -0.499 174.155 174.600 0.091 0.000 1.278 41 S CA 1.556 59.809 58.200 0.089 0.000 1.038 41 S CB -1.591 61.682 63.200 0.123 0.000 1.218 41 S HN -0.163 8.177 8.310 0.049 0.000 0.659 42 A N 0.096 122.959 122.820 0.071 0.000 3.308 42 A HA 0.507 4.882 4.320 0.091 0.000 0.275 42 A C -1.825 175.795 177.584 0.060 0.000 0.950 42 A CA -1.860 50.221 52.037 0.073 0.000 0.987 42 A CB 0.809 19.847 19.000 0.062 0.000 1.146 42 A HN -0.061 7.928 8.150 0.057 0.195 0.488 43 P HA -0.079 4.346 4.420 0.010 0.000 0.226 43 P C 0.921 178.234 177.300 0.022 0.000 1.153 43 P CA 1.472 64.583 63.100 0.019 0.000 0.777 43 P CB 0.266 31.959 31.700 -0.013 0.000 0.794 44 E N -0.452 119.790 120.200 0.071 0.000 2.160 44 E HA -0.368 4.017 4.350 0.058 0.000 0.195 44 E C 2.246 178.879 176.600 0.055 0.000 0.991 44 E CA 2.603 59.056 56.400 0.089 0.000 0.810 44 E CB -1.849 27.965 29.700 0.190 0.000 0.742 44 E HN 0.532 8.921 8.360 0.110 0.036 0.466 45 N N -0.898 117.829 118.700 0.045 0.000 2.205 45 N HA -0.275 4.484 4.740 0.032 0.000 0.186 45 N C 1.608 177.130 175.510 0.019 0.000 1.015 45 N CA 2.641 55.710 53.050 0.031 0.000 0.862 45 N CB -0.048 38.456 38.487 0.028 0.000 0.986 45 N HN -0.396 7.998 8.380 0.052 0.017 0.429 46 D N -1.093 119.314 120.400 0.012 0.000 2.339 46 D HA 0.132 4.774 4.640 0.004 0.000 0.217 46 D C 0.824 177.122 176.300 -0.003 0.000 1.050 46 D CA 1.157 55.158 54.000 0.002 0.000 0.856 46 D CB 0.536 41.332 40.800 -0.006 0.000 0.922 46 D HN -0.251 7.965 8.370 0.014 0.162 0.518 47 I N 0.523 121.092 120.570 -0.001 0.000 2.194 47 I HA -0.512 3.650 4.170 -0.014 0.000 0.246 47 I C 1.414 177.532 176.117 0.002 0.000 1.093 47 I CA 4.083 65.380 61.300 -0.004 0.000 1.355 47 I CB -0.102 37.900 38.000 0.002 0.000 1.046 47 I HN -0.615 7.437 8.210 0.007 0.162 0.413 48 V N -0.485 119.434 119.914 0.008 0.000 2.343 48 V HA -0.510 3.615 4.120 0.008 0.000 0.247 48 V C 1.459 177.556 176.094 0.005 0.000 1.051 48 V CA 4.315 66.620 62.300 0.008 0.000 1.036 48 V CB -0.546 31.283 31.823 0.010 0.000 0.654 48 V HN -0.348 7.846 8.190 0.011 0.003 0.451 49 A N -0.174 122.649 122.820 0.004 0.000 1.898 49 A HA -0.242 4.080 4.320 0.004 0.000 0.216 49 A C 2.272 179.857 177.584 0.002 0.000 1.181 49 A CA 2.929 54.967 52.037 0.003 0.000 0.620 49 A CB -0.788 18.214 19.000 0.002 0.000 0.819 49 A HN -0.815 7.239 8.150 0.004 0.099 0.442 50 I N -1.977 118.593 120.570 -0.001 0.000 2.163 50 I HA -0.605 3.565 4.170 0.001 0.000 0.243 50 I C 2.627 178.745 176.117 0.002 0.000 1.085 50 I CA 3.843 65.142 61.300 -0.001 0.000 1.347 50 I CB -0.292 37.703 38.000 -0.007 0.000 1.044 50 I HN 0.062 8.271 8.210 -0.003 0.000 0.408 51 R N -1.036 119.465 120.500 0.002 0.000 2.096 51 R HA -0.390 3.952 4.340 0.004 0.000 0.235 51 R C 2.945 179.248 176.300 0.004 0.000 1.127 51 R CA 3.571 59.673 56.100 0.004 0.000 0.968 51 R CB -0.282 30.021 30.300 0.005 0.000 0.861 51 R HN 0.098 8.302 8.270 0.001 0.067 0.440 52 E N -0.301 119.901 120.200 0.004 0.000 2.160 52 E HA -0.251 4.101 4.350 0.004 0.000 0.195 52 E C 1.637 178.239 176.600 0.003 0.000 0.991 52 E CA 2.525 58.927 56.400 0.003 0.000 0.810 52 E CB -0.512 29.190 29.700 0.004 0.000 0.742 52 E HN -0.402 7.960 8.360 0.004 0.000 0.466 53 L N -5.359 115.866 121.223 0.003 0.000 2.509 53 L HA -0.006 4.334 4.340 0.001 0.000 0.222 53 L C -0.461 176.410 176.870 0.002 0.000 1.123 53 L CA -0.278 54.563 54.840 0.002 0.000 0.856 53 L CB 0.207 42.269 42.059 0.004 0.000 0.985 53 L HN -0.586 7.513 8.230 0.003 0.133 0.456 54 R N -4.160 116.342 120.500 0.003 0.000 2.955 54 R HA -0.338 4.005 4.340 0.005 0.000 0.239 54 R C -2.377 173.926 176.300 0.004 0.000 0.848 54 R CA -0.089 56.013 56.100 0.004 0.000 0.586 54 R CB -2.593 27.709 30.300 0.003 0.000 1.098 54 R HN -0.698 7.395 8.270 0.003 0.180 0.499 55 P HA -0.099 4.321 4.420 0.001 0.000 0.268 55 P C 0.082 177.387 177.300 0.008 0.000 1.208 55 P CA 0.164 63.268 63.100 0.007 0.000 0.777 55 P CB 0.511 32.221 31.700 0.016 0.000 0.875 56 T N 2.245 116.801 114.554 0.002 0.000 2.821 56 T HA -0.186 4.168 4.350 0.006 0.000 0.267 56 T C 0.385 175.097 174.700 0.019 0.000 1.046 56 T CA 3.709 65.811 62.100 0.004 0.000 1.139 56 T CB 0.436 69.297 68.868 -0.012 0.000 0.871 56 T HN 0.570 8.700 8.240 -0.006 0.106 0.454 57 R N -3.347 117.170 120.500 0.028 0.000 2.817 57 R HA 0.759 5.311 4.340 0.065 -0.174 0.268 57 R C -2.465 173.885 176.300 0.083 0.000 1.027 57 R CA -1.294 54.845 56.100 0.064 0.000 0.928 57 R CB 4.896 35.248 30.300 0.086 0.000 1.228 57 R HN -0.739 7.542 8.270 0.017 0.000 0.469 58 L N -0.284 121.001 121.223 0.102 0.000 2.472 58 L HA 0.735 5.319 4.340 0.102 -0.183 0.260 58 L C -2.832 174.082 176.870 0.073 0.000 0.963 58 L CA -0.752 54.137 54.840 0.081 0.000 0.829 58 L CB 4.644 46.722 42.059 0.032 0.000 1.348 58 L HN 0.425 8.721 8.230 0.109 0.000 0.408 59 L N 5.412 126.625 121.223 -0.017 0.000 2.386 59 L HA 0.719 5.181 4.340 -0.092 -0.177 0.271 59 L C -2.454 174.225 176.870 -0.319 0.000 0.993 59 L CA -1.540 53.187 54.840 -0.188 0.000 0.819 59 L CB 4.299 46.080 42.059 -0.464 0.000 1.294 59 L HN 0.241 8.459 8.230 -0.021 0.000 0.414 60 I N 4.719 125.033 120.570 -0.428 0.000 2.569 60 I HA 0.699 4.795 4.170 -0.462 -0.203 0.296 60 I C -1.612 173.912 176.117 -0.988 0.000 1.028 60 I CA -1.446 59.473 61.300 -0.634 0.000 1.082 60 I CB 3.421 41.073 38.000 -0.581 0.000 1.264 60 I HN 0.579 8.468 8.210 -0.365 0.102 0.429 61 V N 4.682 124.143 119.914 -0.755 0.000 2.733 61 V HA 0.874 4.825 4.120 -0.651 -0.222 0.306 61 V C -1.970 173.950 176.094 -0.289 0.000 1.084 61 V CA -1.393 60.576 62.300 -0.552 0.000 0.905 61 V CB 3.534 35.124 31.823 -0.388 0.000 1.010 61 V HN 0.432 8.296 8.190 -0.544 0.000 0.424 62 D N 4.418 124.786 120.400 -0.053 0.000 2.692 62 D HA 0.383 5.168 4.640 0.058 -0.110 0.290 62 D C -2.096 174.316 176.300 0.187 0.000 1.281 62 D CA -1.736 52.355 54.000 0.152 0.000 0.804 62 D CB 4.099 45.128 40.800 0.382 0.000 1.331 62 D HN -0.238 8.118 8.370 -0.023 0.000 0.432 63 A N -0.963 121.934 122.820 0.128 0.000 2.366 63 A HA 0.189 4.641 4.320 0.016 -0.123 0.249 63 A C -0.583 176.986 177.584 -0.026 0.000 1.084 63 A CA -0.057 52.004 52.037 0.040 0.000 0.794 63 A CB 0.763 19.760 19.000 -0.004 0.000 1.034 63 A HN 0.371 8.602 8.150 0.134 0.000 0.491 64 T N 0.274 114.718 114.554 -0.184 0.000 3.172 64 T HA 0.146 4.051 4.350 -0.741 0.000 0.320 64 T C -2.040 172.469 174.700 -0.317 0.000 1.085 64 T CA -0.121 61.684 62.100 -0.492 0.000 1.052 64 T CB 2.960 71.463 68.868 -0.609 0.000 1.107 64 T HN 0.447 8.502 8.240 -0.123 0.111 0.458 65 D N 5.270 125.479 120.400 -0.319 0.000 2.371 65 D HA -0.050 4.499 4.640 -0.151 0.000 0.256 65 D C -0.551 175.635 176.300 -0.188 0.000 1.193 65 D CA 0.727 54.607 54.000 -0.200 0.000 0.881 65 D CB 0.370 41.075 40.800 -0.157 0.000 1.143 65 D HN 0.461 8.583 8.370 -0.412 0.000 0.473 66 M N 3.745 123.268 119.600 -0.129 0.000 2.300 66 M HA 0.204 4.618 4.480 -0.110 0.000 0.313 66 M C -0.030 176.230 176.300 -0.067 0.000 0.988 66 M CA -0.970 54.270 55.300 -0.099 0.000 1.012 66 M CB 1.974 34.524 32.600 -0.083 0.000 1.586 66 M HN 0.336 8.919 8.290 -0.110 -0.360 0.562 67 G N -0.723 108.039 108.800 -0.063 0.000 2.203 67 G HA2 -0.337 3.596 3.960 -0.044 0.000 0.263 67 G HA3 -0.337 3.599 3.960 -0.040 0.000 0.263 67 G C -0.499 174.379 174.900 -0.035 0.000 1.012 67 G CA 0.765 45.838 45.100 -0.045 0.000 0.749 67 G HN -0.470 8.094 8.290 -0.074 -0.318 0.512 68 L N -1.805 119.395 121.223 -0.037 0.000 2.635 68 L HA 0.154 4.482 4.340 -0.020 0.000 0.250 68 L C -0.240 176.615 176.870 -0.024 0.000 1.117 68 L CA -1.423 53.401 54.840 -0.026 0.000 0.834 68 L CB 1.516 43.560 42.059 -0.024 0.000 1.544 68 L HN -0.178 8.382 8.230 -0.047 -0.358 0.511 69 N N 0.100 118.790 118.700 -0.016 0.000 2.518 69 N HA 0.210 4.941 4.740 -0.016 0.000 0.266 69 N C -2.081 173.418 175.510 -0.018 0.000 1.196 69 N CA -1.347 51.694 53.050 -0.014 0.000 0.947 69 N CB 1.022 39.506 38.487 -0.006 0.000 1.098 69 N HN 0.047 8.420 8.380 -0.012 0.000 0.450 70 P HA -0.517 4.018 4.420 -0.030 -0.133 0.263 70 P C 0.303 177.594 177.300 -0.015 0.000 1.168 70 P CA 1.486 64.572 63.100 -0.022 0.000 0.759 70 P CB -0.124 31.563 31.700 -0.022 0.000 0.782 71 G N 4.353 113.142 108.800 -0.018 0.000 2.184 71 G HA2 -0.564 3.385 3.960 -0.017 0.000 0.264 71 G HA3 -0.564 3.505 3.960 -0.003 -0.111 0.264 71 G C -0.346 174.551 174.900 -0.006 0.000 0.975 71 G CA 0.007 45.100 45.100 -0.011 0.000 0.642 71 G HN 0.581 8.855 8.290 -0.027 0.000 0.536 72 E N 0.318 120.513 120.200 -0.008 0.000 2.415 72 E HA -0.075 4.287 4.350 0.020 0.000 0.262 72 E C -0.851 175.736 176.600 -0.022 0.000 1.038 72 E CA 0.786 57.186 56.400 0.000 0.000 0.921 72 E CB 1.109 30.808 29.700 -0.001 0.000 0.950 72 E HN -0.504 7.781 8.360 -0.014 0.067 0.438 73 I N 1.455 122.013 120.570 -0.020 0.000 2.569 73 I HA 0.588 4.862 4.170 -0.115 -0.172 0.296 73 I C -0.608 175.482 176.117 -0.045 0.000 1.028 73 I CA -1.175 60.064 61.300 -0.102 0.000 1.082 73 I CB 2.620 40.464 38.000 -0.261 0.000 1.264 73 I HN 0.100 8.326 8.210 0.025 0.000 0.429 74 R N 1.840 122.311 120.500 -0.048 0.000 2.668 74 R HA 0.612 5.150 4.340 0.061 -0.162 0.272 74 R C -1.440 174.898 176.300 0.064 0.000 1.019 74 R CA -3.225 52.891 56.100 0.026 0.000 0.894 74 R CB 4.382 34.703 30.300 0.034 0.000 1.228 74 R HN 0.456 8.684 8.270 -0.070 0.000 0.460 75 I N 1.669 122.306 120.570 0.112 0.000 2.575 75 I HA 0.406 4.867 4.170 0.216 -0.162 0.285 75 I C -0.271 175.942 176.117 0.160 0.000 1.085 75 I CA -1.076 60.325 61.300 0.168 0.000 1.403 75 I CB -0.335 37.758 38.000 0.155 0.000 1.409 75 I HN 0.683 8.847 8.210 0.111 0.112 0.557 76 I N 1.466 122.167 120.570 0.219 0.000 3.145 76 I HA 0.306 4.540 4.170 0.108 0.000 0.313 76 I C -2.421 173.798 176.117 0.170 0.000 1.122 76 I CA -1.439 59.959 61.300 0.163 0.000 0.987 76 I CB 3.664 41.741 38.000 0.128 0.000 1.236 76 I HN 0.595 8.883 8.210 0.298 0.101 0.453 77 D N 0.149 120.608 120.400 0.097 0.000 2.732 77 D HA 0.508 5.216 4.640 0.113 0.000 0.229 77 D C -1.376 174.946 176.300 0.037 0.000 1.152 77 D CA -3.638 50.411 54.000 0.082 0.000 0.854 77 D CB 3.457 44.297 40.800 0.068 0.000 1.590 77 D HN 0.078 8.485 8.370 0.062 0.000 0.468 78 P HA -0.220 4.177 4.420 -0.039 0.000 0.218 78 P C 0.904 178.203 177.300 -0.001 0.000 1.146 78 P CA 2.156 65.253 63.100 -0.005 0.000 0.813 78 P CB 0.293 31.994 31.700 0.002 0.000 0.778 79 D N -3.050 117.357 120.400 0.012 0.000 2.264 79 D HA -0.178 4.469 4.640 0.011 0.000 0.208 79 D C 0.674 176.979 176.300 0.009 0.000 0.966 79 D CA 2.379 56.386 54.000 0.012 0.000 0.864 79 D CB 0.162 40.972 40.800 0.017 0.000 0.933 79 D HN -0.160 8.548 8.370 0.021 -0.325 0.499 80 D N -2.257 118.148 120.400 0.007 0.000 2.469 80 D HA 0.113 4.756 4.640 0.004 0.000 0.240 80 D C 1.575 177.876 176.300 0.001 0.000 1.087 80 D CA 0.560 54.563 54.000 0.005 0.000 0.876 80 D CB 1.316 42.122 40.800 0.009 0.000 1.160 80 D HN -0.302 7.913 8.370 0.009 0.160 0.497 81 I N 1.364 121.928 120.570 -0.009 0.000 2.248 81 I HA -0.597 3.609 4.170 0.060 0.000 0.248 81 I C 1.233 177.373 176.117 0.039 0.000 1.107 81 I CA 4.275 65.574 61.300 -0.002 0.000 1.373 81 I CB -0.180 37.722 38.000 -0.164 0.000 1.055 81 I HN 0.343 8.543 8.210 -0.016 0.000 0.418 82 A N -2.273 120.552 122.820 0.008 0.000 2.024 82 A HA -0.288 4.048 4.320 0.027 0.000 0.220 82 A C 1.421 179.025 177.584 0.032 0.000 1.164 82 A CA 2.924 54.974 52.037 0.022 0.000 0.643 82 A CB -0.779 18.230 19.000 0.015 0.000 0.806 82 A HN -0.450 7.680 8.150 -0.006 0.017 0.451 83 E N -2.716 117.496 120.200 0.021 0.000 2.132 83 E HA 0.058 4.415 4.350 0.011 0.000 0.193 83 E C 1.811 178.407 176.600 -0.006 0.000 0.951 83 E CA 1.511 57.916 56.400 0.008 0.000 0.843 83 E CB 0.681 30.380 29.700 -0.002 0.000 0.807 83 E HN -0.578 7.641 8.360 0.015 0.150 0.467 84 M N -1.974 117.615 119.600 -0.017 0.000 2.296 84 M HA -0.201 4.221 4.480 -0.097 0.000 0.265 84 M C 2.602 178.788 176.300 -0.190 0.000 1.064 84 M CA 1.814 57.058 55.300 -0.093 0.000 1.109 84 M CB -0.171 32.366 32.600 -0.104 0.000 1.396 84 M HN 0.011 8.300 8.290 -0.002 0.000 0.430 85 F N 0.626 120.491 119.950 -0.141 0.000 2.163 85 F HA -0.311 4.123 4.527 -0.155 0.000 0.297 85 F C 1.297 177.018 175.800 -0.132 0.000 1.094 85 F CA 4.904 62.814 58.000 -0.150 0.000 1.290 85 F CB -0.317 38.581 39.000 -0.171 0.000 1.017 85 F HN 0.211 8.610 8.300 0.165 0.000 0.483 86 M N -3.302 116.317 119.600 0.032 0.000 2.628 86 M HA 0.215 4.663 4.480 -0.053 0.000 0.232 86 M C 0.950 177.222 176.300 -0.046 0.000 1.128 86 M CA 0.951 56.241 55.300 -0.018 0.000 1.040 86 M CB -1.116 31.493 32.600 0.014 0.000 1.608 86 M HN -0.628 7.702 8.290 0.067 0.000 0.507 87 M N 3.143 122.695 119.600 -0.081 0.000 2.279 87 M HA -0.186 4.264 4.480 -0.049 0.000 0.264 87 M C 1.003 177.260 176.300 -0.072 0.000 1.062 87 M CA 2.213 57.465 55.300 -0.079 0.000 1.099 87 M CB -0.552 31.982 32.600 -0.110 0.000 1.394 87 M HN -0.463 7.554 8.290 -0.109 0.208 0.426 88 T N -5.161 109.328 114.554 -0.109 0.000 3.077 88 T HA -0.215 4.118 4.350 -0.029 0.000 0.269 88 T C 0.265 175.019 174.700 0.090 0.000 1.146 88 T CA 2.603 64.662 62.100 -0.068 0.000 1.091 88 T CB -0.627 68.073 68.868 -0.280 0.000 0.892 88 T HN -0.487 7.629 8.240 -0.160 0.028 0.533 89 T N -1.493 113.088 114.554 0.046 0.000 6.885 89 T HA -0.389 4.058 4.350 0.047 -0.069 0.286 89 T C -0.930 173.870 174.700 0.167 0.000 2.119 89 T CA 2.492 64.645 62.100 0.089 0.000 3.358 89 T CB -1.978 66.938 68.868 0.081 0.000 1.764 89 T HN 0.243 8.259 8.240 -0.010 0.218 1.202 90 H N -5.274 113.803 119.070 0.011 0.000 3.420 90 H HA 0.131 4.700 4.556 0.021 0.000 0.226 90 H C -0.526 174.829 175.328 0.046 0.000 0.994 90 H CA 0.219 56.281 56.048 0.023 0.000 1.031 90 H CB 1.244 31.017 29.762 0.018 0.000 1.190 90 H HN -0.483 7.678 8.280 -0.095 0.062 0.686 91 N N 2.266 120.699 118.700 -0.445 0.000 2.479 91 N HA -0.133 4.515 4.740 -0.154 0.000 0.257 91 N C -0.591 174.923 175.510 0.007 0.000 1.232 91 N CA 0.530 53.462 53.050 -0.196 0.000 0.920 91 N CB 1.021 39.447 38.487 -0.101 0.000 1.105 91 N HN -0.325 7.658 8.380 -0.663 0.000 0.444 92 M N 3.342 122.975 119.600 0.055 0.000 2.251 92 M HA -0.000 4.492 4.480 0.021 0.000 0.343 92 M C -1.549 174.817 176.300 0.111 0.000 1.245 92 M CA -1.850 53.488 55.300 0.063 0.000 1.061 92 M CB 0.595 33.233 32.600 0.062 0.000 1.723 92 M HN 0.087 8.415 8.290 0.063 0.000 0.449 93 P HA 0.125 4.615 4.420 0.118 0.000 0.256 93 P C -0.492 176.866 177.300 0.097 0.000 1.688 93 P CA -0.399 62.761 63.100 0.100 0.000 1.162 93 P CB -1.147 30.599 31.700 0.077 0.000 1.870 94 L N 2.082 123.216 121.223 -0.147 0.000 2.563 94 L HA -0.507 3.707 4.340 -0.210 0.000 0.230 94 L C 1.219 177.839 176.870 -0.415 0.000 1.162 94 L CA 2.195 56.807 54.840 -0.380 0.000 0.812 94 L CB -0.541 41.029 42.059 -0.816 0.000 0.935 94 L HN -0.237 7.811 8.230 -0.252 0.031 0.451 95 N N -0.642 117.922 118.700 -0.227 0.000 2.334 95 N HA -0.445 4.194 4.740 -0.168 0.000 0.187 95 N C 1.407 176.850 175.510 -0.111 0.000 1.016 95 N CA 2.673 55.637 53.050 -0.142 0.000 0.879 95 N CB -0.840 37.613 38.487 -0.057 0.000 0.965 95 N HN -0.284 7.919 8.380 -0.160 0.082 0.438 96 Y N -1.645 118.616 120.300 -0.065 0.000 2.207 96 Y HA -0.422 4.111 4.550 -0.028 0.000 0.287 96 Y C 1.255 177.137 175.900 -0.030 0.000 1.156 96 Y CA 2.184 60.260 58.100 -0.039 0.000 1.182 96 Y CB -0.681 37.757 38.460 -0.037 0.000 0.979 96 Y HN -0.245 8.088 8.280 0.142 0.033 0.521 97 L N -0.923 119.712 121.223 -0.980 0.000 2.072 97 L HA -0.310 3.774 4.340 -0.426 0.000 0.205 97 L C 2.108 178.821 176.870 -0.262 0.000 1.079 97 L CA 2.717 57.180 54.840 -0.628 0.000 0.752 97 L CB 0.103 41.723 42.059 -0.732 0.000 0.906 97 L HN -0.592 6.666 8.230 -1.443 0.106 0.436 98 I N -0.102 120.338 120.570 -0.216 0.000 2.208 98 I HA -0.643 3.487 4.170 -0.068 0.000 0.245 98 I C 1.298 177.383 176.117 -0.053 0.000 1.097 98 I CA 4.416 65.662 61.300 -0.090 0.000 1.363 98 I CB -0.451 37.517 38.000 -0.052 0.000 1.051 98 I HN -0.817 7.216 8.210 -0.296 0.000 0.413 99 D N -2.277 118.095 120.400 -0.047 0.000 2.309 99 D HA -0.230 4.409 4.640 -0.002 0.000 0.212 99 D C 1.349 177.649 176.300 0.000 0.000 0.968 99 D CA 2.573 56.569 54.000 -0.007 0.000 0.882 99 D CB 0.104 40.913 40.800 0.015 0.000 0.918 99 D HN -0.018 8.309 8.370 -0.071 0.000 0.503 100 Q N -3.758 116.035 119.800 -0.011 0.000 2.451 100 Q HA -0.005 4.344 4.340 0.015 0.000 0.206 100 Q C 1.075 177.073 176.000 -0.003 0.000 0.947 100 Q CA 0.591 56.395 55.803 0.002 0.000 0.937 100 Q CB 0.230 28.972 28.738 0.006 0.000 1.025 100 Q HN -0.206 7.860 8.270 -0.043 0.178 0.511 101 L N -1.890 119.328 121.223 -0.010 0.000 2.815 101 L HA 0.228 4.568 4.340 -0.001 0.000 0.241 101 L C 0.489 177.361 176.870 0.004 0.000 1.047 101 L CA 1.460 56.298 54.840 -0.005 0.000 0.939 101 L CB 1.266 43.316 42.059 -0.014 0.000 1.490 101 L HN 0.334 8.371 8.230 -0.017 0.183 0.510 102 K N -0.373 120.030 120.400 0.005 0.000 2.360 102 K HA -0.272 4.060 4.320 0.020 0.000 0.201 102 K C 0.688 177.297 176.600 0.015 0.000 1.046 102 K CA 2.981 59.277 56.287 0.015 0.000 0.945 102 K CB -0.127 32.383 32.500 0.016 0.000 0.750 102 K HN 0.026 8.275 8.250 -0.002 0.000 0.464 103 E N -2.791 117.416 120.200 0.012 0.000 2.418 103 E HA -0.100 4.258 4.350 0.014 0.000 0.197 103 E C -0.075 176.533 176.600 0.012 0.000 1.026 103 E CA 1.449 57.857 56.400 0.013 0.000 0.862 103 E CB -0.331 29.376 29.700 0.012 0.000 0.799 103 E HN -0.104 8.216 8.360 0.010 0.046 0.518 104 D N -2.887 117.520 120.400 0.012 0.000 2.218 104 D HA 0.050 4.697 4.640 0.011 0.000 0.307 104 D C 0.243 176.551 176.300 0.013 0.000 1.086 104 D CA 0.533 54.540 54.000 0.011 0.000 0.886 104 D CB 2.532 43.337 40.800 0.009 0.000 1.645 104 D HN -0.486 7.733 8.370 0.012 0.158 0.523 105 I N 1.276 121.855 120.570 0.015 0.000 2.648 105 I HA -0.193 4.187 4.170 0.017 -0.199 0.284 105 I C 1.269 177.400 176.117 0.025 0.000 1.153 105 I CA 0.641 61.953 61.300 0.020 0.000 1.426 105 I CB 0.365 38.378 38.000 0.022 0.000 1.381 105 I HN -0.073 8.145 8.210 0.014 0.000 0.571 106 G N 5.752 114.567 108.800 0.026 0.000 2.408 106 G HA2 -0.209 3.766 3.960 0.024 0.000 0.217 106 G HA3 -0.209 3.839 3.960 0.026 -0.072 0.217 106 G C -0.608 174.316 174.900 0.040 0.000 1.150 106 G CA 1.021 46.138 45.100 0.029 0.000 0.776 106 G HN 0.068 8.372 8.290 0.024 0.000 0.542 107 E N -1.543 118.689 120.200 0.053 0.000 2.321 107 E HA 0.236 4.624 4.350 0.064 0.000 0.278 107 E C -2.245 174.404 176.600 0.081 0.000 0.902 107 E CA -0.658 55.784 56.400 0.071 0.000 0.758 107 E CB 3.250 33.004 29.700 0.090 0.000 1.213 107 E HN -0.764 7.627 8.360 0.052 0.000 0.426 108 V N 4.944 124.907 119.914 0.082 0.000 2.487 108 V HA 0.534 4.882 4.120 0.081 -0.179 0.298 108 V C -0.955 175.210 176.094 0.118 0.000 1.028 108 V CA -1.111 61.240 62.300 0.084 0.000 0.860 108 V CB 2.092 33.949 31.823 0.057 0.000 0.991 108 V HN 0.218 8.456 8.190 0.079 0.000 0.427 109 I N 4.198 124.849 120.570 0.134 0.000 2.785 109 I HA 0.346 4.638 4.170 0.204 0.000 0.302 109 I C -1.977 174.244 176.117 0.173 0.000 1.069 109 I CA -1.516 59.898 61.300 0.189 0.000 1.045 109 I CB 4.106 42.259 38.000 0.255 0.000 1.236 109 I HN 0.558 8.725 8.210 0.102 0.104 0.429 110 F N 4.117 124.124 119.950 0.095 0.000 2.576 110 F HA 0.771 5.499 4.527 0.018 -0.190 0.313 110 F C -2.437 173.430 175.800 0.111 0.000 1.078 110 F CA -1.841 56.199 58.000 0.066 0.000 0.921 110 F CB 4.909 43.944 39.000 0.058 0.000 1.232 110 F HN -0.234 8.262 8.300 0.328 0.000 0.459 111 L N 4.702 125.948 121.223 0.037 0.000 2.385 111 L HA 0.905 5.555 4.340 0.230 -0.172 0.273 111 L C -2.168 174.833 176.870 0.218 0.000 0.990 111 L CA -1.670 53.253 54.840 0.138 0.000 0.821 111 L CB 4.252 46.322 42.059 0.017 0.000 1.279 111 L HN 0.691 8.574 8.230 -0.578 0.000 0.412 112 G N 3.816 112.772 108.800 0.260 0.000 2.454 112 G HA2 0.830 5.193 3.960 0.317 0.000 0.329 112 G HA3 0.830 4.895 3.960 0.175 0.000 0.329 112 G C -2.688 172.225 174.900 0.022 0.000 1.177 112 G CA -1.975 43.249 45.100 0.207 0.000 0.951 112 G HN 0.973 9.369 8.290 0.176 0.000 0.485 113 I N -0.957 119.609 120.570 -0.007 0.000 2.499 113 I HA 0.503 4.833 4.170 -0.058 -0.195 0.288 113 I C -1.363 174.721 176.117 -0.055 0.000 1.048 113 I CA -1.395 59.878 61.300 -0.045 0.000 1.062 113 I CB 4.395 42.366 38.000 -0.048 0.000 1.238 113 I HN -0.352 7.939 8.210 0.018 -0.070 0.426 114 Q N 8.787 128.553 119.800 -0.057 0.000 2.244 114 Q HA 0.352 4.847 4.340 -0.086 -0.207 0.278 114 Q C -1.862 174.103 176.000 -0.057 0.000 1.093 114 Q CA -1.745 54.020 55.803 -0.064 0.000 0.916 114 Q CB 0.417 29.125 28.738 -0.050 0.000 1.159 114 Q HN 0.582 8.823 8.270 -0.049 0.000 0.384 115 P HA 0.010 4.469 4.420 -0.050 -0.070 0.277 115 P C -1.161 176.104 177.300 -0.059 0.000 1.271 115 P CA -0.278 62.786 63.100 -0.060 0.000 0.795 115 P CB 1.543 33.203 31.700 -0.067 0.000 1.101 116 D N -1.990 118.374 120.400 -0.060 0.000 2.218 116 D HA 0.192 4.796 4.640 -0.060 0.000 0.307 116 D C -0.652 175.594 176.300 -0.089 0.000 1.086 116 D CA 0.251 54.213 54.000 -0.063 0.000 0.886 116 D CB 3.888 44.659 40.800 -0.049 0.000 1.645 116 D HN 0.597 9.367 8.370 -0.059 -0.435 0.523 117 I N 2.584 123.093 120.570 -0.102 0.000 2.447 117 I HA 0.299 4.342 4.170 -0.212 0.000 0.287 117 I C -2.339 173.680 176.117 -0.163 0.000 1.023 117 I CA -1.063 60.137 61.300 -0.167 0.000 1.083 117 I CB 2.087 40.001 38.000 -0.143 0.000 1.245 117 I HN 0.211 8.797 8.210 -0.079 -0.423 0.434 118 V N 7.291 127.078 119.914 -0.212 0.000 2.733 118 V HA 0.575 4.797 4.120 -0.136 -0.183 0.306 118 V C -0.939 175.021 176.094 -0.223 0.000 1.084 118 V CA -1.448 60.752 62.300 -0.167 0.000 0.905 118 V CB 3.661 35.426 31.823 -0.097 0.000 1.010 118 V HN 0.180 8.209 8.190 -0.268 0.000 0.424 119 G N 3.823 112.509 108.800 -0.191 0.000 2.352 119 G HA2 -0.109 3.709 3.960 -0.236 0.000 0.303 119 G HA3 -0.109 3.817 3.960 -0.056 0.000 0.303 119 G C -2.153 172.786 174.900 0.065 0.000 1.593 119 G CA -0.171 44.858 45.100 -0.120 0.000 0.963 119 G HN -0.294 7.761 8.290 -0.170 0.133 0.685 120 F N 1.451 121.544 119.950 0.240 0.000 2.496 120 F HA -0.107 4.674 4.527 0.200 -0.133 0.344 120 F C 1.178 177.166 175.800 0.313 0.000 1.155 120 F CA 0.619 58.759 58.000 0.232 0.000 1.302 120 F CB 0.485 39.579 39.000 0.158 0.000 1.159 120 F HN 0.222 8.591 8.300 0.114 0.000 0.595 121 Y N -0.158 120.303 120.300 0.268 0.000 3.234 121 Y HA -0.484 4.101 4.550 0.058 0.000 0.207 121 Y C -2.006 173.796 175.900 -0.163 0.000 1.316 121 Y CA 1.293 59.417 58.100 0.041 0.000 1.309 121 Y CB -1.319 37.127 38.460 -0.023 0.000 1.408 121 Y HN 0.136 8.712 8.280 0.494 0.000 0.544 122 Y N -0.762 119.515 120.300 -0.038 0.000 2.477 122 Y HA 0.374 4.830 4.550 -0.155 0.000 0.347 122 Y C -2.285 173.550 175.900 -0.108 0.000 0.981 122 Y CA -2.743 55.298 58.100 -0.098 0.000 1.033 122 Y CB 2.574 41.009 38.460 -0.041 0.000 1.245 122 Y HN -0.210 8.183 8.280 0.189 0.000 0.455 123 P HA 0.078 4.486 4.420 -0.021 0.000 0.276 123 P C -0.563 176.758 177.300 0.034 0.000 1.252 123 P CA -0.771 62.328 63.100 -0.001 0.000 0.802 123 P CB 1.140 32.818 31.700 -0.036 0.000 1.035 124 M N 1.331 120.936 119.600 0.008 0.000 2.238 124 M HA -0.107 4.557 4.480 0.000 -0.184 0.347 124 M C -0.787 175.513 176.300 -0.001 0.000 1.173 124 M CA 0.457 55.757 55.300 -0.000 0.000 1.147 124 M CB 1.280 33.874 32.600 -0.010 0.000 1.547 124 M HN 0.214 8.501 8.290 -0.005 0.000 0.455 125 T N 0.963 115.514 114.554 -0.004 0.000 2.868 125 T HA 0.133 4.484 4.350 0.002 0.000 0.292 125 T C 1.194 175.891 174.700 -0.005 0.000 1.028 125 T CA -1.164 60.934 62.100 -0.004 0.000 1.059 125 T CB 1.663 70.525 68.868 -0.010 0.000 0.991 125 T HN 0.629 9.321 8.240 -0.011 -0.459 0.531 126 Q N 2.444 122.243 119.800 -0.003 0.000 2.096 126 Q HA -0.254 4.086 4.340 -0.001 0.000 0.208 126 Q C -0.205 175.795 176.000 0.001 0.000 0.993 126 Q CA 5.535 61.338 55.803 -0.000 0.000 0.862 126 Q CB -2.107 26.632 28.738 0.002 0.000 0.915 126 Q HN 0.679 8.948 8.270 -0.001 0.000 0.416 127 P HA -0.063 4.362 4.420 0.008 0.000 0.221 127 P C 1.572 178.872 177.300 -0.000 0.000 1.150 127 P CA 2.441 65.542 63.100 0.002 0.000 0.800 127 P CB -0.542 31.157 31.700 -0.001 0.000 0.787 128 I N -0.625 119.940 120.570 -0.008 0.000 2.406 128 I HA -0.324 3.838 4.170 -0.014 0.000 0.249 128 I C 1.615 177.726 176.117 -0.009 0.000 1.122 128 I CA 2.127 63.419 61.300 -0.013 0.000 1.431 128 I CB -0.390 37.597 38.000 -0.020 0.000 1.087 128 I HN -0.653 7.533 8.210 -0.010 0.018 0.424 129 K N 1.180 121.575 120.400 -0.007 0.000 2.032 129 K HA -0.377 3.934 4.320 -0.015 0.000 0.209 129 K C 2.414 179.019 176.600 0.008 0.000 1.048 129 K CA 4.061 60.344 56.287 -0.007 0.000 0.927 129 K CB -0.449 32.046 32.500 -0.009 0.000 0.712 129 K HN -0.121 8.124 8.250 -0.007 0.000 0.441 130 D N -1.610 118.799 120.400 0.016 0.000 2.144 130 D HA -0.255 4.410 4.640 0.042 0.000 0.199 130 D C 1.930 178.259 176.300 0.049 0.000 0.984 130 D CA 3.357 57.378 54.000 0.035 0.000 0.834 130 D CB -0.078 40.742 40.800 0.033 0.000 0.955 130 D HN -0.036 8.341 8.370 0.011 0.000 0.465 131 A N 0.062 122.900 122.820 0.031 0.000 1.877 131 A HA -0.288 4.063 4.320 0.052 0.000 0.216 131 A C 1.968 179.568 177.584 0.026 0.000 1.186 131 A CA 3.209 55.262 52.037 0.026 0.000 0.620 131 A CB -0.382 18.613 19.000 -0.009 0.000 0.822 131 A HN -0.374 7.708 8.150 0.017 0.079 0.443 132 V N -0.901 119.019 119.914 0.010 0.000 2.343 132 V HA -0.517 3.597 4.120 -0.010 0.000 0.247 132 V C 2.145 178.284 176.094 0.074 0.000 1.051 132 V CA 4.441 66.746 62.300 0.009 0.000 1.036 132 V CB -0.879 30.930 31.823 -0.023 0.000 0.654 132 V HN 0.352 8.543 8.190 0.001 0.000 0.451 133 E N 0.042 120.293 120.200 0.086 0.000 2.077 133 E HA -0.304 4.176 4.350 0.217 0.000 0.193 133 E C 2.156 178.889 176.600 0.222 0.000 0.989 133 E CA 3.283 59.783 56.400 0.168 0.000 0.800 133 E CB -0.632 29.136 29.700 0.113 0.000 0.746 133 E HN 0.311 8.702 8.360 0.052 0.000 0.452 134 T N 2.706 117.364 114.554 0.174 0.000 2.708 134 T HA -0.311 4.152 4.350 0.188 0.000 0.266 134 T C 1.933 176.809 174.700 0.293 0.000 1.037 134 T CA 5.313 67.542 62.100 0.216 0.000 1.146 134 T CB -0.332 68.671 68.868 0.224 0.000 0.865 134 T HN -0.078 8.162 8.240 0.132 0.079 0.435 135 V N 2.183 122.244 119.914 0.245 0.000 2.295 135 V HA -0.457 3.948 4.120 0.474 0.000 0.246 135 V C 1.084 177.296 176.094 0.196 0.000 1.049 135 V CA 4.623 67.070 62.300 0.244 0.000 1.024 135 V CB -0.464 31.377 31.823 0.029 0.000 0.648 135 V HN -0.007 8.276 8.190 0.155 0.000 0.447 136 Y N 0.186 120.506 120.300 0.034 0.000 2.114 136 Y HA -0.445 4.076 4.550 -0.049 0.000 0.282 136 Y C 1.469 177.408 175.900 0.066 0.000 1.165 136 Y CA 2.916 61.021 58.100 0.008 0.000 1.148 136 Y CB -0.062 38.395 38.460 -0.004 0.000 0.972 136 Y HN 0.058 8.497 8.280 0.264 0.000 0.504 137 Q N -4.293 115.442 119.800 -0.108 0.000 2.167 137 Q HA -0.282 3.811 4.340 -0.413 0.000 0.202 137 Q C 2.894 178.879 176.000 -0.025 0.000 0.970 137 Q CA 2.216 57.920 55.803 -0.165 0.000 0.855 137 Q CB -0.208 28.529 28.738 -0.002 0.000 0.911 137 Q HN -0.064 8.293 8.270 0.144 0.000 0.438 138 R N 1.136 121.712 120.500 0.127 0.000 2.115 138 R HA -0.188 4.234 4.340 0.136 0.000 0.230 138 R C 2.459 178.938 176.300 0.299 0.000 1.111 138 R CA 2.000 58.238 56.100 0.230 0.000 0.976 138 R CB -0.561 29.996 30.300 0.429 0.000 0.870 138 R HN -0.203 8.087 8.270 0.184 0.091 0.445 139 L N -2.343 119.009 121.223 0.214 0.000 2.261 139 L HA -0.358 4.194 4.340 0.354 0.000 0.216 139 L C 1.475 178.606 176.870 0.434 0.000 1.114 139 L CA 2.816 57.812 54.840 0.261 0.000 0.777 139 L CB -0.495 41.526 42.059 -0.063 0.000 0.910 139 L HN -0.018 8.267 8.230 0.117 0.016 0.440 140 E N -2.154 118.172 120.200 0.210 0.000 2.481 140 E HA -0.093 4.439 4.350 0.175 -0.076 0.195 140 E C 1.367 178.051 176.600 0.140 0.000 1.047 140 E CA 0.826 57.315 56.400 0.148 0.000 0.867 140 E CB -0.262 29.463 29.700 0.041 0.000 0.858 140 E HN -0.531 7.853 8.360 0.103 0.038 0.513 141 G N -1.058 107.857 108.800 0.192 0.000 4.385 141 G HA2 0.177 4.205 3.960 0.114 0.000 0.283 141 G HA3 0.177 4.189 3.960 0.086 0.000 0.283 141 G C -0.277 174.750 174.900 0.211 0.000 1.020 141 G CA -0.333 44.854 45.100 0.146 0.000 0.790 141 G HN -0.019 8.250 8.290 0.246 0.168 0.420 142 W N 2.233 123.618 121.300 0.142 0.000 2.363 142 W HA -0.278 4.443 4.660 0.103 0.000 0.296 142 W C 0.188 176.791 176.519 0.140 0.000 1.212 142 W CA 2.262 59.713 57.345 0.177 0.000 1.260 142 W CB 0.417 30.087 29.460 0.350 0.000 1.131 142 W HN -0.416 8.095 8.180 0.553 0.000 0.530 143 E N -3.038 117.394 120.200 0.387 0.000 5.003 143 E HA -0.581 3.870 4.350 0.168 0.000 0.166 143 E C 0.196 176.944 176.600 0.246 0.000 1.244 143 E CA 2.431 58.952 56.400 0.201 0.000 2.281 143 E CB -1.119 28.615 29.700 0.057 0.000 1.825 143 E HN 0.470 9.107 8.360 0.462 0.000 0.420 144 G N -4.389 104.521 108.800 0.184 0.000 3.355 144 G HA2 0.149 4.343 3.960 0.391 0.000 0.198 144 G HA3 0.149 4.171 3.960 0.105 0.000 0.198 144 G C -0.405 174.567 174.900 0.120 0.000 1.540 144 G CA 1.083 46.316 45.100 0.221 0.000 0.796 144 G HN 0.333 8.482 8.290 -0.079 0.094 0.900 145 N N 0.616 119.015 118.700 -0.502 0.000 2.081 145 N HA 0.131 4.539 4.740 -0.554 0.000 0.230 145 N C 0.728 175.366 175.510 -1.452 0.000 1.351 145 N CA -0.922 51.662 53.050 -0.776 0.000 0.840 145 N CB 1.722 40.066 38.487 -0.239 0.000 1.189 145 N HN -0.619 7.477 8.380 -0.474 0.000 0.503 146 G N 0.286 108.158 108.800 -1.547 0.000 2.187 146 G HA2 -0.453 3.235 3.960 -0.562 0.000 0.261 146 G HA3 -0.453 2.923 3.960 -0.973 0.000 0.261 146 G C 0.052 174.472 174.900 -0.800 0.000 1.000 146 G CA 1.024 45.547 45.100 -0.962 0.000 0.718 146 G HN 0.598 7.943 8.290 -1.421 0.092 0.519 147 G N -1.608 106.860 108.800 -0.554 0.000 2.175 147 G HA2 -0.460 3.337 3.960 -0.271 0.000 0.265 147 G HA3 -0.460 3.268 3.960 -0.387 0.000 0.265 147 G C -0.014 174.670 174.900 -0.361 0.000 0.979 147 G CA 0.319 45.181 45.100 -0.396 0.000 0.663 147 G HN -0.278 7.942 8.290 -0.509 -0.236 0.533 148 F N 0.462 120.269 119.950 -0.239 0.000 2.518 148 F HA -0.112 4.359 4.527 -0.093 0.000 0.359 148 F C 0.826 176.569 175.800 -0.095 0.000 1.118 148 F CA -0.483 57.433 58.000 -0.139 0.000 1.287 148 F CB 0.196 39.119 39.000 -0.128 0.000 1.132 148 F HN -0.669 7.359 8.300 -0.356 0.059 0.587 149 A N 3.312 126.225 122.820 0.154 0.000 2.466 149 A HA -0.130 4.216 4.320 0.043 0.000 0.238 149 A C -1.027 176.608 177.584 0.085 0.000 1.074 149 A CA 0.244 52.329 52.037 0.081 0.000 0.774 149 A CB 0.763 19.802 19.000 0.065 0.000 1.015 149 A HN -0.022 8.256 8.150 0.212 0.000 0.498 150 Q N 1.545 121.379 119.800 0.057 0.000 2.325 150 Q HA 0.214 4.765 4.340 0.076 -0.165 0.262 150 Q C -0.451 175.574 176.000 0.043 0.000 0.968 150 Q CA -1.766 54.072 55.803 0.058 0.000 0.877 150 Q CB 1.707 30.474 28.738 0.050 0.000 1.253 150 Q HN 0.083 8.378 8.270 0.041 0.000 0.448 151 L N 7.506 128.755 121.223 0.043 0.000 2.615 151 L HA -0.274 4.230 4.340 0.017 -0.153 0.271 151 L C -1.241 175.639 176.870 0.018 0.000 1.183 151 L CA 0.805 55.658 54.840 0.023 0.000 0.933 151 L CB -0.057 42.012 42.059 0.016 0.000 1.199 151 L HN 0.392 8.657 8.230 0.058 0.000 0.487 152 A N 7.580 130.406 122.820 0.010 0.000 2.709 152 A HA 0.344 4.669 4.320 0.008 0.000 0.241 152 A C -1.225 176.360 177.584 0.002 0.000 0.879 152 A CA -0.416 51.626 52.037 0.008 0.000 1.120 152 A CB 1.223 20.230 19.000 0.012 0.000 1.226 152 A HN 0.810 9.337 8.150 0.008 -0.372 0.468 153 V N -4.146 115.766 119.914 -0.003 0.000 2.956 153 V HA -0.423 3.690 4.120 -0.012 0.000 0.165 153 V C -0.956 175.135 176.094 -0.005 0.000 0.450 153 V CA 1.239 63.535 62.300 -0.007 0.000 1.165 153 V CB -1.940 29.879 31.823 -0.007 0.000 1.346 153 V HN 0.253 8.440 8.190 -0.006 0.000 1.106 154 E N -6.379 113.821 120.200 -0.001 0.000 2.328 154 E HA -0.397 3.955 4.350 0.004 0.000 0.233 154 E C -0.532 176.068 176.600 0.000 0.000 1.219 154 E CA 1.018 57.418 56.400 0.001 0.000 0.717 154 E CB -2.447 27.253 29.700 -0.001 0.000 1.210 154 E HN 0.260 8.564 8.360 0.000 0.056 0.381 155 E N -2.737 117.464 120.200 0.001 0.000 2.446 155 E HA 0.309 4.659 4.350 0.000 0.000 0.276 155 E C -1.645 174.956 176.600 0.002 0.000 0.969 155 E CA -0.992 55.408 56.400 0.000 0.000 0.800 155 E CB 3.467 33.167 29.700 -0.001 0.000 1.341 155 E HN -0.553 7.792 8.360 0.001 0.016 0.460 156 E N 0.000 120.201 120.200 0.001 0.000 2.725 156 E HA 0.000 4.351 4.350 0.003 0.000 0.291 156 E CA 0.000 56.401 56.400 0.002 0.000 0.976 156 E CB 0.000 29.701 29.700 0.002 0.000 0.812 156 E HN 0.000 8.360 8.360 0.001 0.000 0.440