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 1e0z_1_A DATA FIRST_RESID 1 DATA SEQUENCE PTVEYLNYET LDDQGWDMDD DDLFEKAADA GLDGEDYGTM EVAEGEYILE DATA SEQUENCE AAEAQGYDWP FSCRAGACAN CASIVKEGEI DMDMQQILSD EEVEEKDVRL DATA SEQUENCE TCIGSPAADE VKIVYNAXHL DYLQNRVI 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 P HA 0.000 4.414 4.420 -0.011 0.000 0.216 1 P C 0.000 177.301 177.300 0.001 0.000 1.155 1 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 1 P CB 0.000 31.694 31.700 -0.010 0.000 0.726 2 T N 3.393 117.946 114.554 -0.002 0.000 2.829 2 T HA 0.402 4.761 4.350 0.015 0.000 0.280 2 T C -1.697 173.000 174.700 -0.006 0.000 0.999 2 T CA 0.090 62.191 62.100 0.002 0.000 0.983 2 T CB 2.671 71.537 68.868 -0.004 0.000 0.968 2 T HN 0.516 8.641 8.240 -0.008 0.111 0.446 3 V N 4.067 123.985 119.914 0.006 0.000 3.159 3 V HA 0.562 4.820 4.120 -0.042 -0.163 0.308 3 V C -2.067 174.018 176.094 -0.015 0.000 1.190 3 V CA -1.740 60.557 62.300 -0.004 0.000 1.037 3 V CB 5.357 37.205 31.823 0.041 0.000 1.060 3 V HN 0.801 8.919 8.190 0.025 0.087 0.437 4 E N 2.557 122.721 120.200 -0.060 0.000 2.279 4 E HA 0.612 5.017 4.350 -0.204 -0.177 0.252 4 E C -1.469 175.185 176.600 0.090 0.000 0.894 4 E CA -1.763 54.573 56.400 -0.106 0.000 0.785 4 E CB 2.987 32.604 29.700 -0.138 0.000 1.237 4 E HN 0.307 8.611 8.360 -0.094 0.000 0.418 5 Y N 3.154 123.508 120.300 0.090 0.000 2.301 5 Y HA 1.098 6.108 4.550 0.345 -0.253 0.325 5 Y C -2.027 173.989 175.900 0.193 0.000 1.203 5 Y CA -3.080 55.130 58.100 0.182 0.000 1.255 5 Y CB 1.683 40.132 38.460 -0.018 0.000 1.232 5 Y HN 0.382 8.472 8.280 -0.318 0.000 0.501 6 L N 0.193 121.663 121.223 0.412 0.000 2.401 6 L HA 0.492 5.042 4.340 0.136 -0.128 0.266 6 L C -1.383 175.730 176.870 0.404 0.000 0.991 6 L CA -2.071 52.892 54.840 0.205 0.000 0.818 6 L CB 4.880 46.796 42.059 -0.238 0.000 1.321 6 L HN -0.001 8.555 8.230 0.542 0.000 0.413 7 N N 3.533 122.448 118.700 0.359 0.000 2.399 7 N HA -0.006 5.076 4.740 0.569 0.000 0.259 7 N C 0.596 176.181 175.510 0.125 0.000 1.160 7 N CA 0.182 53.471 53.050 0.398 0.000 0.946 7 N CB 0.711 39.398 38.487 0.333 0.000 1.156 7 N HN 0.114 8.580 8.380 0.224 0.049 0.489 8 Y N 8.047 128.343 120.300 -0.008 0.000 2.207 8 Y HA -0.480 4.070 4.550 0.001 0.000 0.287 8 Y C 0.898 176.743 175.900 -0.092 0.000 1.156 8 Y CA 4.176 62.267 58.100 -0.016 0.000 1.182 8 Y CB 0.285 38.762 38.460 0.027 0.000 0.979 8 Y HN 0.148 8.546 8.280 0.198 0.000 0.521 9 E N -2.666 117.509 120.200 -0.042 0.000 2.110 9 E HA -0.360 3.828 4.350 -0.269 0.000 0.193 9 E C 1.788 178.225 176.600 -0.272 0.000 0.988 9 E CA 3.497 59.695 56.400 -0.337 0.000 0.804 9 E CB -0.927 28.292 29.700 -0.801 0.000 0.745 9 E HN 0.346 8.711 8.360 0.032 0.015 0.458 10 T N 1.795 116.230 114.554 -0.198 0.000 2.788 10 T HA -0.285 3.952 4.350 -0.187 0.000 0.268 10 T C 1.826 176.387 174.700 -0.233 0.000 1.044 10 T CA 4.057 66.040 62.100 -0.194 0.000 1.139 10 T CB -0.558 68.220 68.868 -0.150 0.000 0.867 10 T HN -0.710 7.494 8.240 -0.137 -0.046 0.454 11 L N 1.376 122.445 121.223 -0.257 0.000 2.046 11 L HA -0.335 3.912 4.340 -0.155 0.000 0.208 11 L C 0.921 177.678 176.870 -0.188 0.000 1.077 11 L CA 3.370 58.076 54.840 -0.224 0.000 0.747 11 L CB -0.452 41.426 42.059 -0.301 0.000 0.896 11 L HN -0.542 7.432 8.230 -0.261 0.099 0.432 12 D N -1.091 119.134 120.400 -0.292 0.000 2.106 12 D HA -0.200 4.355 4.640 -0.141 0.000 0.203 12 D C 1.990 178.233 176.300 -0.096 0.000 0.977 12 D CA 3.111 56.999 54.000 -0.187 0.000 0.844 12 D CB -0.126 40.539 40.800 -0.226 0.000 1.002 12 D HN -0.719 7.323 8.370 -0.409 0.082 0.461 13 D N -0.841 119.486 120.400 -0.122 0.000 2.127 13 D HA -0.331 4.271 4.640 -0.062 0.000 0.190 13 D C 2.116 178.385 176.300 -0.052 0.000 1.000 13 D CA 2.736 56.685 54.000 -0.086 0.000 0.839 13 D CB 0.372 41.100 40.800 -0.121 0.000 0.955 13 D HN -0.040 8.228 8.370 -0.171 0.000 0.446 14 Q N -3.940 115.808 119.800 -0.086 0.000 2.291 14 Q HA -0.159 4.143 4.340 -0.062 0.000 0.205 14 Q C 0.998 177.178 176.000 0.299 0.000 0.970 14 Q CA 0.623 56.400 55.803 -0.043 0.000 0.876 14 Q CB 0.858 29.353 28.738 -0.406 0.000 0.935 14 Q HN -0.242 7.942 8.270 -0.144 0.000 0.455 15 G N -2.477 106.445 108.800 0.203 0.000 2.225 15 G HA2 -0.307 3.749 3.960 0.159 0.000 0.264 15 G HA3 -0.307 3.738 3.960 0.082 -0.035 0.264 15 G C -0.538 174.538 174.900 0.294 0.000 1.060 15 G CA 0.251 45.465 45.100 0.191 0.000 0.833 15 G HN -0.661 7.507 8.290 0.070 0.164 0.498 16 W N -0.358 120.876 121.300 -0.110 0.000 1.998 16 W HA -0.096 4.514 4.660 -0.083 0.000 0.441 16 W C -1.541 174.922 176.519 -0.094 0.000 1.859 16 W CA -0.724 56.560 57.345 -0.101 0.000 2.071 16 W CB 1.475 30.860 29.460 -0.125 0.000 1.474 16 W HN -0.081 8.347 8.180 0.413 0.000 0.734 17 D N -1.644 118.784 120.400 0.045 0.000 2.440 17 D HA 0.168 4.800 4.640 -0.013 0.000 0.258 17 D C -0.281 176.043 176.300 0.040 0.000 1.092 17 D CA -0.986 53.014 54.000 0.000 0.000 1.016 17 D CB 1.561 42.328 40.800 -0.054 0.000 1.141 17 D HN -0.187 8.196 8.370 0.022 0.000 0.552 18 M N -0.846 118.775 119.600 0.035 0.000 2.156 18 M HA -0.165 4.340 4.480 0.042 0.000 0.264 18 M C -0.584 175.772 176.300 0.095 0.000 1.067 18 M CA 2.920 58.256 55.300 0.060 0.000 1.131 18 M CB 0.816 33.461 32.600 0.076 0.000 1.368 18 M HN 0.206 8.512 8.290 0.026 0.000 0.416 19 D N -8.621 111.831 120.400 0.086 0.000 2.563 19 D HA 0.082 4.815 4.640 0.155 0.000 0.256 19 D C -1.014 175.329 176.300 0.071 0.000 1.400 19 D CA -0.502 53.565 54.000 0.111 0.000 0.800 19 D CB -0.001 40.868 40.800 0.115 0.000 1.145 19 D HN -0.406 8.000 8.370 0.060 0.000 0.501 20 D N 0.238 120.660 120.400 0.037 0.000 2.106 20 D HA -0.059 4.585 4.640 0.007 0.000 0.203 20 D C 0.772 177.075 176.300 0.004 0.000 0.977 20 D CA 1.179 55.180 54.000 0.002 0.000 0.844 20 D CB 0.559 41.333 40.800 -0.043 0.000 1.002 20 D HN -0.419 7.971 8.370 0.032 0.000 0.461 21 D N -3.282 117.122 120.400 0.006 0.000 2.352 21 D HA -0.034 4.611 4.640 0.008 0.000 0.232 21 D C -1.068 175.293 176.300 0.101 0.000 1.055 21 D CA 0.466 54.495 54.000 0.048 0.000 0.891 21 D CB -0.062 40.792 40.800 0.090 0.000 0.897 21 D HN -0.381 7.989 8.370 -0.001 0.000 0.529 22 D N -3.547 116.911 120.400 0.096 0.000 2.697 22 D HA -0.355 4.384 4.640 0.165 0.000 0.238 22 D C 0.859 177.210 176.300 0.085 0.000 1.152 22 D CA 0.763 54.836 54.000 0.121 0.000 0.666 22 D CB -1.165 39.695 40.800 0.102 0.000 1.037 22 D HN 0.154 8.372 8.370 0.085 0.203 0.423 23 L N -2.233 119.001 121.223 0.019 0.000 2.064 23 L HA -0.493 3.757 4.340 -0.150 0.000 0.216 23 L C 1.581 178.296 176.870 -0.258 0.000 1.077 23 L CA 3.764 58.499 54.840 -0.174 0.000 0.766 23 L CB -0.038 41.848 42.059 -0.288 0.000 0.890 23 L HN 0.390 8.653 8.230 0.055 0.000 0.435 24 F N -5.028 114.936 119.950 0.025 0.000 2.373 24 F HA -0.349 4.405 4.527 0.378 0.000 0.300 24 F C 1.111 176.991 175.800 0.133 0.000 1.080 24 F CA 2.664 60.765 58.000 0.168 0.000 1.417 24 F CB -0.539 38.544 39.000 0.137 0.000 1.070 24 F HN -0.120 8.169 8.300 -0.006 0.008 0.546 25 E N -1.573 118.726 120.200 0.165 0.000 2.228 25 E HA -0.013 4.435 4.350 0.163 0.000 0.197 25 E C 2.248 178.829 176.600 -0.032 0.000 0.909 25 E CA 0.680 57.140 56.400 0.101 0.000 0.911 25 E CB 0.954 30.717 29.700 0.105 0.000 0.887 25 E HN 0.433 8.667 8.360 0.131 0.205 0.481 26 K N 0.503 120.865 120.400 -0.063 0.000 2.283 26 K HA -0.199 4.092 4.320 -0.048 0.000 0.202 26 K C 2.367 178.811 176.600 -0.261 0.000 1.048 26 K CA 2.572 58.804 56.287 -0.092 0.000 0.948 26 K CB -0.108 32.393 32.500 0.001 0.000 0.742 26 K HN 0.129 8.259 8.250 -0.019 0.108 0.458 27 A N -1.094 121.417 122.820 -0.514 0.000 1.933 27 A HA -0.168 3.770 4.320 -0.637 0.000 0.218 27 A C 1.891 179.032 177.584 -0.737 0.000 1.175 27 A CA 2.792 54.295 52.037 -0.891 0.000 0.628 27 A CB -1.041 16.878 19.000 -1.801 0.000 0.814 27 A HN 0.426 8.149 8.150 -0.475 0.142 0.444 28 A N -2.859 119.649 122.820 -0.520 0.000 2.076 28 A HA -0.218 4.254 4.320 0.253 0.000 0.220 28 A C 1.020 178.584 177.584 -0.034 0.000 1.160 28 A CA 2.502 54.544 52.037 0.007 0.000 0.653 28 A CB -0.447 18.646 19.000 0.155 0.000 0.801 28 A HN -0.403 7.426 8.150 -0.520 0.008 0.455 29 D N -2.562 117.780 120.400 -0.097 0.000 2.354 29 D HA 0.026 4.651 4.640 -0.025 0.000 0.209 29 D C 0.486 176.737 176.300 -0.083 0.000 1.015 29 D CA 1.143 55.108 54.000 -0.059 0.000 0.867 29 D CB 0.230 41.002 40.800 -0.047 0.000 0.933 29 D HN -0.464 7.642 8.370 -0.157 0.169 0.520 30 A N -2.229 120.504 122.820 -0.145 0.000 2.081 30 A HA 0.124 4.367 4.320 -0.129 0.000 0.214 30 A C 1.040 178.567 177.584 -0.096 0.000 1.158 30 A CA 0.379 52.325 52.037 -0.152 0.000 0.724 30 A CB 0.543 19.389 19.000 -0.256 0.000 0.826 30 A HN -0.194 7.638 8.150 -0.204 0.195 0.463 31 G N -0.860 107.905 108.800 -0.058 0.000 2.249 31 G HA2 -0.394 3.566 3.960 -0.001 0.000 0.273 31 G HA3 -0.394 3.593 3.960 0.044 0.000 0.273 31 G C 0.079 174.980 174.900 0.001 0.000 1.036 31 G CA 0.729 45.829 45.100 0.001 0.000 0.824 31 G HN -0.570 7.650 8.290 -0.071 0.027 0.504 32 L N -2.072 119.138 121.223 -0.022 0.000 2.332 32 L HA -0.250 4.066 4.340 -0.040 0.000 0.219 32 L C 0.346 177.246 176.870 0.050 0.000 1.199 32 L CA 0.923 55.754 54.840 -0.015 0.000 0.830 32 L CB 0.407 42.434 42.059 -0.053 0.000 1.192 32 L HN -0.478 7.696 8.230 -0.061 0.019 0.571 33 D N -0.481 119.951 120.400 0.054 0.000 2.424 33 D HA -0.038 4.644 4.640 0.069 0.000 0.244 33 D C 1.553 177.938 176.300 0.141 0.000 1.134 33 D CA 1.271 55.319 54.000 0.082 0.000 0.881 33 D CB 1.072 41.913 40.800 0.069 0.000 1.191 33 D HN 0.082 8.470 8.370 0.030 0.000 0.445 34 G N 2.676 111.573 108.800 0.162 0.000 2.448 34 G HA2 -0.343 3.781 3.960 0.274 0.000 0.219 34 G HA3 -0.343 3.932 3.960 0.300 -0.135 0.219 34 G C 0.982 176.088 174.900 0.344 0.000 1.127 34 G CA 2.159 47.429 45.100 0.283 0.000 0.766 34 G HN 0.522 8.885 8.290 0.122 0.000 0.552 35 E N -0.639 119.659 120.200 0.164 0.000 2.511 35 E HA -0.030 4.310 4.350 -0.017 0.000 0.196 35 E C 0.621 177.061 176.600 -0.267 0.000 1.066 35 E CA 1.827 58.205 56.400 -0.036 0.000 0.871 35 E CB -0.428 29.282 29.700 0.015 0.000 0.863 35 E HN 0.386 8.792 8.360 0.131 0.032 0.520 36 D N -2.350 118.076 120.400 0.043 0.000 2.766 36 D HA 0.137 4.921 4.640 0.240 0.000 0.284 36 D C -1.024 175.416 176.300 0.232 0.000 1.050 36 D CA 1.538 55.629 54.000 0.151 0.000 0.945 36 D CB 2.900 43.805 40.800 0.175 0.000 1.272 36 D HN -0.059 8.195 8.370 0.161 0.212 0.482 37 Y N 0.556 120.875 120.300 0.031 0.000 2.442 37 Y HA 0.699 5.182 4.550 -0.560 -0.270 0.344 37 Y C -2.072 173.428 175.900 -0.666 0.000 0.976 37 Y CA -1.415 56.459 58.100 -0.376 0.000 1.040 37 Y CB 3.723 42.047 38.460 -0.227 0.000 1.228 37 Y HN -0.510 7.933 8.280 0.272 0.000 0.451 38 G N 4.767 112.138 108.800 -2.381 0.000 2.338 38 G HA2 0.031 3.627 3.960 -0.605 0.000 0.295 38 G HA3 0.031 3.321 3.960 -1.117 0.000 0.295 38 G C -2.984 171.224 174.900 -1.153 0.000 1.461 38 G CA 0.268 44.499 45.100 -1.448 0.000 0.817 38 G HN -0.122 6.658 8.290 -2.516 0.000 0.556 39 T N 2.087 116.412 114.554 -0.382 0.000 2.727 39 T HA 0.294 4.657 4.350 -0.208 -0.137 0.298 39 T C -0.575 174.195 174.700 0.118 0.000 0.942 39 T CA -0.269 61.749 62.100 -0.137 0.000 0.997 39 T CB -0.024 68.802 68.868 -0.070 0.000 0.917 39 T HN 0.125 8.226 8.240 -0.232 0.000 0.487 40 M N 6.702 126.412 119.600 0.184 0.000 2.120 40 M HA 0.078 4.756 4.480 0.330 0.000 0.354 40 M C -1.503 174.878 176.300 0.136 0.000 1.287 40 M CA -1.416 54.032 55.300 0.248 0.000 1.103 40 M CB 1.541 34.313 32.600 0.287 0.000 1.623 40 M HN 0.783 9.032 8.290 0.121 0.114 0.471 41 E N 6.499 126.776 120.200 0.128 0.000 2.109 41 E HA 0.349 4.890 4.350 0.050 -0.161 0.278 41 E C -1.280 175.347 176.600 0.045 0.000 0.954 41 E CA -0.853 55.588 56.400 0.068 0.000 0.779 41 E CB 1.308 31.046 29.700 0.064 0.000 1.093 41 E HN 0.288 8.752 8.360 0.174 0.000 0.401 42 V N 5.737 125.663 119.914 0.020 0.000 2.623 42 V HA 0.157 4.273 4.120 -0.007 0.000 0.304 42 V C -2.085 173.996 176.094 -0.020 0.000 1.054 42 V CA -1.887 60.410 62.300 -0.006 0.000 0.882 42 V CB 2.816 34.630 31.823 -0.014 0.000 1.002 42 V HN -0.102 8.099 8.190 0.019 0.000 0.424 43 A N 6.132 128.933 122.820 -0.032 0.000 2.296 43 A HA -0.001 4.302 4.320 -0.029 0.000 0.264 43 A C -1.025 176.525 177.584 -0.057 0.000 1.097 43 A CA -0.892 51.122 52.037 -0.038 0.000 0.811 43 A CB 0.721 19.698 19.000 -0.039 0.000 1.072 43 A HN -0.070 8.060 8.150 -0.033 0.000 0.495 44 E N -0.184 119.983 120.200 -0.055 0.000 2.351 44 E HA -0.248 4.061 4.350 -0.067 0.000 0.266 44 E C 1.191 177.732 176.600 -0.099 0.000 1.031 44 E CA 1.147 57.506 56.400 -0.068 0.000 0.911 44 E CB -0.485 29.185 29.700 -0.051 0.000 0.986 44 E HN 0.078 8.411 8.360 -0.044 0.000 0.446 45 G N 6.124 114.838 108.800 -0.142 0.000 2.179 45 G HA2 -0.336 3.526 3.960 -0.164 0.000 0.220 45 G HA3 -0.336 3.483 3.960 -0.234 0.000 0.220 45 G C -1.032 173.684 174.900 -0.306 0.000 0.990 45 G CA -0.327 44.648 45.100 -0.209 0.000 0.646 45 G HN 0.371 8.579 8.290 -0.137 0.000 0.517 46 E N 1.225 121.277 120.200 -0.246 0.000 2.166 46 E HA 0.255 4.440 4.350 -0.276 0.000 0.275 46 E C -0.947 175.514 176.600 -0.231 0.000 0.941 46 E CA -1.430 54.828 56.400 -0.237 0.000 0.784 46 E CB 1.772 31.402 29.700 -0.117 0.000 1.115 46 E HN -0.569 7.625 8.360 -0.176 0.060 0.399 47 Y N 2.472 122.721 120.300 -0.086 0.000 2.425 47 Y HA -0.105 4.516 4.550 -0.101 -0.132 0.331 47 Y C 1.632 177.431 175.900 -0.167 0.000 1.157 47 Y CA 0.959 58.989 58.100 -0.115 0.000 1.372 47 Y CB -0.175 38.214 38.460 -0.119 0.000 1.253 47 Y HN 0.529 8.688 8.280 -0.201 0.000 0.536 48 I N 5.240 125.802 120.570 -0.014 0.000 2.039 48 I HA -0.562 3.513 4.170 -0.158 0.000 0.233 48 I C 1.501 177.349 176.117 -0.449 0.000 1.040 48 I CA 5.103 66.272 61.300 -0.217 0.000 1.308 48 I CB 0.076 37.928 38.000 -0.246 0.000 1.035 48 I HN -0.136 8.111 8.210 0.063 0.000 0.392 49 L N -1.088 119.763 121.223 -0.620 0.000 2.211 49 L HA -0.485 2.843 4.340 -1.687 0.000 0.216 49 L C 1.844 178.459 176.870 -0.425 0.000 1.092 49 L CA 3.368 57.707 54.840 -0.835 0.000 0.767 49 L CB -0.301 41.469 42.059 -0.481 0.000 0.894 49 L HN -0.703 7.241 8.230 -0.477 0.000 0.437 50 E N -1.260 118.811 120.200 -0.216 0.000 2.033 50 E HA -0.320 3.967 4.350 -0.104 0.000 0.189 50 E C 2.079 178.635 176.600 -0.072 0.000 0.979 50 E CA 2.810 59.153 56.400 -0.095 0.000 0.802 50 E CB -0.304 29.407 29.700 0.018 0.000 0.763 50 E HN -0.134 7.967 8.360 -0.163 0.161 0.449 51 A N -0.874 121.906 122.820 -0.066 0.000 1.933 51 A HA -0.258 4.054 4.320 -0.013 0.000 0.218 51 A C 1.322 178.926 177.584 0.033 0.000 1.175 51 A CA 2.784 54.809 52.037 -0.020 0.000 0.628 51 A CB -0.359 18.630 19.000 -0.018 0.000 0.814 51 A HN 0.192 8.296 8.150 -0.077 0.000 0.444 52 A N -3.666 119.173 122.820 0.030 0.000 1.970 52 A HA -0.209 4.419 4.320 0.514 0.000 0.216 52 A C 1.396 179.143 177.584 0.272 0.000 1.170 52 A CA 2.322 54.563 52.037 0.341 0.000 0.645 52 A CB 0.089 19.302 19.000 0.355 0.000 0.816 52 A HN -0.047 8.019 8.150 -0.122 0.011 0.447 53 E N 0.437 120.701 120.200 0.108 0.000 2.204 53 E HA -0.242 4.417 4.350 0.212 -0.182 0.194 53 E C 1.240 177.851 176.600 0.017 0.000 0.989 53 E CA 2.404 58.864 56.400 0.101 0.000 0.824 53 E CB -0.096 29.613 29.700 0.016 0.000 0.756 53 E HN -0.477 7.780 8.360 -0.032 0.084 0.477 54 A N -2.591 120.225 122.820 -0.008 0.000 2.206 54 A HA -0.078 4.223 4.320 -0.030 0.000 0.211 54 A C 1.582 179.124 177.584 -0.070 0.000 1.158 54 A CA 1.765 53.783 52.037 -0.032 0.000 0.761 54 A CB -0.315 18.672 19.000 -0.023 0.000 0.801 54 A HN -0.522 7.605 8.150 0.001 0.024 0.473 55 Q N -3.302 116.422 119.800 -0.127 0.000 2.396 55 Q HA 0.105 4.339 4.340 -0.175 0.000 0.220 55 Q C 1.114 176.880 176.000 -0.390 0.000 0.900 55 Q CA -0.173 55.469 55.803 -0.268 0.000 0.925 55 Q CB 1.268 29.783 28.738 -0.371 0.000 1.065 55 Q HN -0.265 7.755 8.270 -0.087 0.198 0.535 56 G N -2.717 105.866 108.800 -0.361 0.000 2.370 56 G HA2 -0.259 3.524 3.960 -0.296 0.000 0.174 56 G HA3 -0.259 3.627 3.960 -0.124 0.000 0.174 56 G C -0.733 174.037 174.900 -0.216 0.000 1.002 56 G CA -0.156 44.785 45.100 -0.266 0.000 0.730 56 G HN -0.476 7.665 8.290 -0.249 0.000 0.497 57 Y N 0.806 121.116 120.300 0.017 0.000 2.326 57 Y HA -0.036 4.355 4.550 -0.264 0.000 0.333 57 Y C -0.962 174.987 175.900 0.082 0.000 1.240 57 Y CA -0.830 57.227 58.100 -0.072 0.000 1.365 57 Y CB 0.966 39.442 38.460 0.026 0.000 1.289 57 Y HN -0.526 7.551 8.280 -0.339 0.000 0.548 58 D N -3.242 117.151 120.400 -0.011 0.000 2.498 58 D HA 0.123 5.000 4.640 0.395 0.000 0.247 58 D C -1.649 174.623 176.300 -0.046 0.000 1.070 58 D CA -0.931 53.164 54.000 0.160 0.000 0.842 58 D CB 2.382 43.265 40.800 0.139 0.000 1.361 58 D HN -0.134 8.072 8.370 -0.274 0.000 0.484 59 W N -0.956 120.525 121.300 0.301 0.000 3.032 59 W HA 0.320 5.200 4.660 0.367 0.000 0.335 59 W C -2.154 174.527 176.519 0.270 0.000 1.154 59 W CA -2.926 54.605 57.345 0.309 0.000 1.204 59 W CB 1.653 31.268 29.460 0.259 0.000 1.416 59 W HN -0.165 8.460 8.180 0.741 0.000 0.521 60 P HA 0.112 4.485 4.420 -0.079 0.000 0.276 60 P C -2.323 175.090 177.300 0.188 0.000 1.230 60 P CA -0.207 62.938 63.100 0.076 0.000 0.776 60 P CB 0.704 32.377 31.700 -0.045 0.000 0.888 61 F N -3.362 116.620 119.950 0.054 0.000 2.665 61 F HA 0.300 4.838 4.527 0.019 0.000 0.308 61 F C -2.106 173.698 175.800 0.006 0.000 1.112 61 F CA -0.916 57.101 58.000 0.028 0.000 0.972 61 F CB 2.185 41.206 39.000 0.036 0.000 1.295 61 F HN -0.332 7.558 8.300 -0.683 0.000 0.440 62 S N 1.469 117.290 115.700 0.202 0.000 3.770 62 S HA 0.175 4.693 4.470 0.079 0.000 0.238 62 S C 0.346 175.029 174.600 0.138 0.000 1.143 62 S CA 0.929 59.193 58.200 0.106 0.000 0.869 62 S CB 1.065 64.260 63.200 -0.009 0.000 1.057 62 S HN 0.371 8.811 8.310 0.216 0.000 0.507 63 C N 1.234 120.585 119.300 0.085 0.000 2.492 63 C HA 0.170 4.656 4.460 0.042 0.000 0.279 63 C C 0.395 175.406 174.990 0.034 0.000 1.335 63 C CA 0.126 59.172 59.018 0.047 0.000 1.734 63 C CB 0.626 28.377 27.740 0.019 0.000 2.027 63 C HN 0.228 8.500 8.230 0.070 0.000 0.496 64 R N -1.428 119.092 120.500 0.034 0.000 3.641 64 R HA -0.377 3.920 4.340 -0.072 0.000 0.286 64 R C -0.938 175.307 176.300 -0.091 0.000 1.153 64 R CA 0.684 56.756 56.100 -0.046 0.000 0.775 64 R CB -2.577 27.694 30.300 -0.048 0.000 1.215 64 R HN 0.424 8.734 8.270 0.066 0.000 0.474 65 A N -3.220 119.559 122.820 -0.068 0.000 2.653 65 A HA 0.211 4.474 4.320 -0.095 0.000 0.248 65 A C -0.349 177.198 177.584 -0.062 0.000 1.211 65 A CA -0.007 51.988 52.037 -0.070 0.000 0.991 65 A CB 2.253 21.232 19.000 -0.036 0.000 1.252 65 A HN -0.416 7.682 8.150 -0.043 0.026 0.593 66 G N -1.600 107.163 108.800 -0.061 0.000 2.212 66 G HA2 -0.364 3.571 3.960 -0.041 0.000 0.255 66 G HA3 -0.364 3.572 3.960 -0.039 0.000 0.255 66 G C -1.027 173.861 174.900 -0.020 0.000 1.062 66 G CA 0.183 45.258 45.100 -0.041 0.000 0.815 66 G HN -0.205 8.048 8.290 -0.063 0.000 0.497 67 A N -4.107 118.704 122.820 -0.016 0.000 2.585 67 A HA 0.398 4.712 4.320 -0.008 0.000 0.266 67 A C -0.712 176.868 177.584 -0.007 0.000 1.178 67 A CA -0.369 51.663 52.037 -0.009 0.000 0.966 67 A CB 1.062 20.057 19.000 -0.008 0.000 1.170 67 A HN -0.544 7.596 8.150 -0.017 0.000 0.558 68 C N -3.632 115.665 119.300 -0.006 0.000 3.321 68 C HA 0.509 4.963 4.460 -0.009 0.000 0.363 68 C C -1.279 173.706 174.990 -0.007 0.000 1.705 68 C CA -1.909 57.106 59.018 -0.006 0.000 1.298 68 C CB 2.668 30.406 27.740 -0.002 0.000 2.086 68 C HN -0.465 7.761 8.230 -0.007 0.000 0.438 69 A N -1.390 121.423 122.820 -0.013 0.000 2.603 69 A HA 0.188 4.503 4.320 -0.009 0.000 0.277 69 A C 0.831 178.402 177.584 -0.020 0.000 1.158 69 A CA 0.251 52.278 52.037 -0.017 0.000 0.962 69 A CB 0.735 19.717 19.000 -0.030 0.000 1.189 69 A HN 0.191 8.332 8.150 -0.015 0.000 0.552 70 N N 0.462 119.151 118.700 -0.018 0.000 2.149 70 N HA -0.249 4.456 4.740 -0.059 0.000 0.188 70 N C 0.333 175.836 175.510 -0.012 0.000 1.019 70 N CA 3.414 56.444 53.050 -0.035 0.000 0.857 70 N CB 0.319 38.784 38.487 -0.037 0.000 0.997 70 N HN -0.456 7.917 8.380 -0.011 0.000 0.426 71 C N -5.793 113.531 119.300 0.040 0.000 2.578 71 C HA 0.391 5.058 4.460 0.130 -0.129 0.285 71 C C -0.176 174.869 174.990 0.091 0.000 1.297 71 C CA -3.497 55.584 59.018 0.104 0.000 1.690 71 C CB -2.368 25.453 27.740 0.135 0.000 1.773 71 C HN -0.080 8.161 8.230 0.038 0.011 0.594 72 A N 1.745 124.584 122.820 0.032 0.000 2.615 72 A HA -0.150 4.345 4.320 0.033 -0.156 0.230 72 A C -0.825 176.793 177.584 0.057 0.000 1.062 72 A CA 1.519 53.569 52.037 0.023 0.000 0.758 72 A CB 0.516 19.497 19.000 -0.032 0.000 0.995 72 A HN -0.009 7.913 8.150 0.004 0.231 0.511 73 S N -1.446 114.304 115.700 0.084 0.000 2.998 73 S HA 0.496 5.101 4.470 0.141 -0.050 0.323 73 S C -1.174 173.503 174.600 0.129 0.000 1.141 73 S CA -0.950 57.338 58.200 0.147 0.000 0.873 73 S CB 3.970 67.313 63.200 0.239 0.000 1.315 73 S HN -0.250 8.100 8.310 0.068 0.000 0.637 74 I N 0.815 121.502 120.570 0.194 0.000 2.854 74 I HA 0.233 4.694 4.170 0.139 -0.207 0.280 74 I C -0.441 175.806 176.117 0.216 0.000 1.482 74 I CA -1.232 60.182 61.300 0.190 0.000 0.884 74 I CB -0.018 38.124 38.000 0.237 0.000 1.600 74 I HN 0.122 8.484 8.210 0.252 0.000 0.585 75 V N 7.834 127.848 119.914 0.168 0.000 2.539 75 V HA -0.327 4.007 4.120 0.155 -0.121 0.294 75 V C -0.591 175.583 176.094 0.133 0.000 0.994 75 V CA 1.181 63.565 62.300 0.139 0.000 1.169 75 V CB -0.157 31.719 31.823 0.090 0.000 0.898 75 V HN 0.472 8.746 8.190 0.141 0.000 0.471 76 K N 8.680 129.168 120.400 0.148 0.000 2.418 76 K HA -0.079 4.349 4.320 0.181 0.000 0.195 76 K C -0.264 176.360 176.600 0.040 0.000 1.035 76 K CA 0.303 56.684 56.287 0.156 0.000 1.003 76 K CB 0.987 33.701 32.500 0.357 0.000 0.793 76 K HN 0.596 8.893 8.250 0.150 0.043 0.494 77 E N -4.078 116.109 120.200 -0.023 0.000 2.411 77 E HA 0.030 4.377 4.350 -0.005 0.000 0.279 77 E C -1.820 174.753 176.600 -0.045 0.000 1.132 77 E CA -0.437 55.941 56.400 -0.037 0.000 0.876 77 E CB 2.866 32.519 29.700 -0.078 0.000 1.335 77 E HN -0.397 7.898 8.360 -0.024 0.051 0.436 78 G N 0.765 109.547 108.800 -0.031 0.000 2.615 78 G HA2 -0.310 3.629 3.960 -0.035 0.000 0.218 78 G HA3 -0.310 3.636 3.960 -0.023 0.000 0.218 78 G C -2.423 172.473 174.900 -0.007 0.000 1.339 78 G CA -0.197 44.888 45.100 -0.025 0.000 0.884 78 G HN 0.152 8.428 8.290 -0.023 0.000 0.559 79 E N -1.217 118.981 120.200 -0.004 0.000 2.343 79 E HA 0.315 4.671 4.350 0.010 0.000 0.278 79 E C -1.850 174.755 176.600 0.008 0.000 0.910 79 E CA -1.638 54.765 56.400 0.005 0.000 0.757 79 E CB 3.064 32.765 29.700 0.002 0.000 1.218 79 E HN 0.073 8.427 8.360 -0.008 0.000 0.435 80 I N 3.239 123.818 120.570 0.015 0.000 2.646 80 I HA 0.237 4.559 4.170 0.013 -0.145 0.299 80 I C -1.520 174.608 176.117 0.018 0.000 1.036 80 I CA -1.215 60.096 61.300 0.019 0.000 1.074 80 I CB 3.978 41.997 38.000 0.032 0.000 1.258 80 I HN 0.300 8.521 8.210 0.018 0.000 0.430 81 D N 4.990 125.399 120.400 0.016 0.000 2.198 81 D HA 0.348 4.997 4.640 0.014 0.000 0.245 81 D C -1.764 174.556 176.300 0.033 0.000 1.079 81 D CA -0.501 53.509 54.000 0.016 0.000 0.854 81 D CB 2.633 43.434 40.800 0.002 0.000 1.148 81 D HN 0.893 9.146 8.370 0.012 0.124 0.456 82 M N 3.792 123.411 119.600 0.033 0.000 2.823 82 M HA 0.174 4.691 4.480 0.062 0.000 0.282 82 M C -1.559 174.769 176.300 0.046 0.000 1.177 82 M CA -0.682 54.645 55.300 0.044 0.000 0.871 82 M CB 3.344 35.962 32.600 0.031 0.000 1.595 82 M HN 0.296 8.600 8.290 0.024 0.000 0.524 83 D N -0.145 120.285 120.400 0.050 0.000 2.529 83 D HA 0.113 4.781 4.640 0.047 0.000 0.273 83 D C -0.016 176.300 176.300 0.027 0.000 1.197 83 D CA -1.331 52.697 54.000 0.046 0.000 1.070 83 D CB 0.973 41.809 40.800 0.060 0.000 1.134 83 D HN 0.045 8.444 8.370 0.048 0.000 0.590 84 M N 0.141 119.754 119.600 0.022 0.000 3.447 84 M HA -0.133 4.354 4.480 0.012 0.000 0.217 84 M C -0.930 175.376 176.300 0.011 0.000 1.597 84 M CA 0.961 56.269 55.300 0.014 0.000 1.695 84 M CB -1.005 31.602 32.600 0.012 0.000 1.196 84 M HN -0.073 8.232 8.290 0.026 0.000 0.538 85 Q N 2.157 121.963 119.800 0.010 0.000 2.829 85 Q HA 0.101 4.444 4.340 0.005 0.000 0.296 85 Q C -2.331 173.672 176.000 0.005 0.000 0.893 85 Q CA -0.070 55.737 55.803 0.006 0.000 0.772 85 Q CB 3.587 32.328 28.738 0.005 0.000 1.489 85 Q HN 0.191 8.433 8.270 0.012 0.035 0.420 86 Q N 0.755 120.556 119.800 0.002 0.000 3.990 86 Q HA 0.195 4.536 4.340 0.002 0.000 0.175 86 Q C -1.186 174.812 176.000 -0.003 0.000 0.875 86 Q CA 0.487 56.290 55.803 0.000 0.000 0.761 86 Q CB 0.639 29.377 28.738 0.001 0.000 1.491 86 Q HN 0.315 8.585 8.270 0.001 0.000 0.457 87 I N -2.869 117.697 120.570 -0.005 0.000 2.716 87 I HA 0.005 4.170 4.170 -0.008 0.000 0.259 87 I C -0.583 175.525 176.117 -0.014 0.000 1.172 87 I CA 1.016 62.311 61.300 -0.009 0.000 1.478 87 I CB 0.403 38.398 38.000 -0.009 0.000 1.104 87 I HN 0.237 8.445 8.210 -0.004 0.000 0.439 88 L N 0.243 121.457 121.223 -0.014 0.000 2.466 88 L HA -0.002 4.319 4.340 -0.031 0.000 0.257 88 L C -0.043 176.813 176.870 -0.024 0.000 1.189 88 L CA -0.790 54.036 54.840 -0.023 0.000 0.813 88 L CB 0.735 42.783 42.059 -0.017 0.000 1.118 88 L HN -0.990 7.209 8.230 -0.009 0.025 0.471 89 S N -1.266 114.413 115.700 -0.035 0.000 2.480 89 S HA 0.117 4.573 4.470 -0.023 0.000 0.286 89 S C 0.747 175.332 174.600 -0.024 0.000 1.180 89 S CA -1.430 56.751 58.200 -0.031 0.000 1.075 89 S CB 1.529 64.701 63.200 -0.047 0.000 0.996 89 S HN 0.284 8.966 8.310 -0.048 -0.400 0.487 90 D N 7.462 127.853 120.400 -0.014 0.000 2.220 90 D HA -0.469 4.169 4.640 -0.004 0.000 0.198 90 D C 1.188 177.482 176.300 -0.009 0.000 1.001 90 D CA 3.914 57.910 54.000 -0.007 0.000 0.875 90 D CB -0.303 40.495 40.800 -0.003 0.000 0.921 90 D HN 0.580 8.943 8.370 -0.012 0.000 0.454 91 E N 0.306 120.496 120.200 -0.017 0.000 2.118 91 E HA -0.351 3.994 4.350 -0.008 0.000 0.195 91 E C 2.321 178.907 176.600 -0.024 0.000 0.992 91 E CA 2.895 59.284 56.400 -0.019 0.000 0.804 91 E CB -0.251 29.431 29.700 -0.030 0.000 0.741 91 E HN 0.179 8.502 8.360 -0.020 0.025 0.458 92 E N -1.059 119.119 120.200 -0.038 0.000 2.152 92 E HA -0.228 4.095 4.350 -0.045 0.000 0.192 92 E C 2.462 179.058 176.600 -0.008 0.000 0.983 92 E CA 2.903 59.280 56.400 -0.038 0.000 0.818 92 E CB 0.163 29.827 29.700 -0.060 0.000 0.758 92 E HN 0.397 8.599 8.360 -0.042 0.133 0.467 93 V N -1.774 118.139 119.914 -0.002 0.000 3.217 93 V HA -0.194 3.938 4.120 0.020 0.000 0.264 93 V C 1.517 177.623 176.094 0.019 0.000 1.135 93 V CA 3.114 65.422 62.300 0.013 0.000 1.142 93 V CB -0.277 31.552 31.823 0.009 0.000 0.754 93 V HN -0.514 7.543 8.190 -0.009 0.127 0.484 94 E N -1.457 118.752 120.200 0.015 0.000 2.391 94 E HA 0.025 4.390 4.350 0.024 0.000 0.206 94 E C 0.567 177.182 176.600 0.025 0.000 0.851 94 E CA 1.733 58.145 56.400 0.020 0.000 1.059 94 E CB 1.249 30.957 29.700 0.014 0.000 1.065 94 E HN -0.195 8.003 8.360 0.007 0.165 0.512 95 E N -1.951 118.260 120.200 0.019 0.000 2.364 95 E HA -0.014 4.355 4.350 0.032 0.000 0.196 95 E C 0.441 177.064 176.600 0.037 0.000 0.990 95 E CA 1.312 57.728 56.400 0.026 0.000 0.886 95 E CB 1.068 30.777 29.700 0.014 0.000 0.866 95 E HN 0.200 8.432 8.360 0.009 0.134 0.493 96 K N -3.686 116.732 120.400 0.031 0.000 2.440 96 K HA 0.184 4.547 4.320 0.072 0.000 0.207 96 K C -1.447 175.192 176.600 0.065 0.000 1.112 96 K CA -0.281 56.034 56.287 0.048 0.000 1.036 96 K CB 2.273 34.779 32.500 0.009 0.000 0.935 96 K HN -0.594 7.560 8.250 0.019 0.107 0.564 97 D N -3.970 116.463 120.400 0.054 0.000 2.723 97 D HA -0.396 4.426 4.640 0.054 -0.150 0.236 97 D C -1.825 174.517 176.300 0.069 0.000 1.138 97 D CA 1.038 55.078 54.000 0.066 0.000 0.676 97 D CB -2.217 38.639 40.800 0.094 0.000 1.069 97 D HN -0.181 8.213 8.370 0.040 0.000 0.430 98 V N -1.415 118.525 119.914 0.044 0.000 2.686 98 V HA 0.115 4.436 4.120 0.061 -0.165 0.295 98 V C 0.095 176.214 176.094 0.041 0.000 1.057 98 V CA -0.824 61.500 62.300 0.040 0.000 1.012 98 V CB 0.725 32.550 31.823 0.004 0.000 1.006 98 V HN 0.015 8.087 8.190 0.028 0.135 0.477 99 R N 0.864 121.396 120.500 0.053 0.000 2.781 99 R HA 0.177 4.537 4.340 0.034 0.000 0.268 99 R C -1.552 174.776 176.300 0.047 0.000 1.047 99 R CA -1.109 55.019 56.100 0.048 0.000 0.925 99 R CB 4.624 34.960 30.300 0.060 0.000 1.246 99 R HN 0.062 8.372 8.270 0.066 0.000 0.456 100 L N 0.461 121.705 121.223 0.035 0.000 2.259 100 L HA 0.495 4.849 4.340 0.024 0.000 0.288 100 L C 0.507 177.386 176.870 0.014 0.000 1.051 100 L CA -0.665 54.187 54.840 0.020 0.000 0.824 100 L CB -0.192 41.868 42.059 0.001 0.000 1.206 100 L HN 0.547 8.797 8.230 0.034 0.000 0.429 101 T N 3.048 117.616 114.554 0.023 0.000 3.023 101 T HA -0.106 4.224 4.350 -0.034 0.000 0.266 101 T C 1.428 176.058 174.700 -0.118 0.000 1.093 101 T CA 2.883 64.964 62.100 -0.031 0.000 1.129 101 T CB -0.449 68.442 68.868 0.039 0.000 0.899 101 T HN 0.346 8.620 8.240 0.055 0.000 0.491 102 C N -0.605 118.627 119.300 -0.114 0.000 2.464 102 C HA -0.077 4.233 4.460 -0.250 0.000 0.278 102 C C 0.471 175.162 174.990 -0.498 0.000 1.375 102 C CA 0.801 59.677 59.018 -0.237 0.000 1.761 102 C CB -0.449 27.206 27.740 -0.141 0.000 1.944 102 C HN -0.590 7.584 8.230 -0.051 0.026 0.509 103 I N -5.202 115.153 120.570 -0.359 0.000 3.426 103 I HA 0.199 3.478 4.170 -1.485 0.000 0.329 103 I C -1.679 174.495 176.117 0.096 0.000 1.553 103 I CA -1.633 59.389 61.300 -0.464 0.000 1.019 103 I CB 0.134 37.969 38.000 -0.275 0.000 1.376 103 I HN -0.539 7.546 8.210 -0.177 0.019 0.525 104 G N -0.857 108.035 108.800 0.152 0.000 2.513 104 G HA2 0.419 4.566 3.960 0.081 0.000 0.317 104 G HA3 0.419 4.594 3.960 0.150 -0.125 0.317 104 G C -1.900 173.098 174.900 0.164 0.000 1.277 104 G CA -1.487 43.703 45.100 0.150 0.000 0.955 104 G HN -0.903 7.430 8.290 0.071 0.000 0.484 105 S N 1.300 117.052 115.700 0.087 0.000 2.536 105 S HA 0.773 5.249 4.470 0.010 0.000 0.298 105 S C -2.414 172.186 174.600 -0.000 0.000 1.083 105 S CA -3.304 54.901 58.200 0.009 0.000 0.995 105 S CB 2.426 65.582 63.200 -0.073 0.000 1.058 105 S HN 0.614 8.969 8.310 0.076 0.000 0.488 106 P HA 0.156 4.578 4.420 0.003 0.000 0.276 106 P C -1.478 175.813 177.300 -0.015 0.000 1.235 106 P CA 0.073 63.169 63.100 -0.007 0.000 0.772 106 P CB 0.544 32.239 31.700 -0.007 0.000 0.871 107 A N 2.296 125.110 122.820 -0.010 0.000 2.303 107 A HA 0.322 4.834 4.320 -0.019 -0.203 0.217 107 A C -0.742 176.835 177.584 -0.012 0.000 1.205 107 A CA -1.014 51.015 52.037 -0.013 0.000 0.875 107 A CB 1.120 20.116 19.000 -0.008 0.000 0.910 107 A HN 0.201 8.349 8.150 -0.004 0.000 0.501 108 A N -1.160 121.654 122.820 -0.011 0.000 2.309 108 A HA 0.209 4.522 4.320 -0.012 0.000 0.317 108 A C -0.811 176.764 177.584 -0.014 0.000 1.134 108 A CA -1.136 50.893 52.037 -0.012 0.000 0.866 108 A CB 1.794 20.786 19.000 -0.013 0.000 1.329 108 A HN -0.677 7.421 8.150 -0.010 0.047 0.477 109 D N -1.445 118.947 120.400 -0.015 0.000 2.107 109 D HA -0.174 4.458 4.640 -0.013 0.000 0.204 109 D C 0.372 176.661 176.300 -0.018 0.000 0.978 109 D CA 2.146 56.137 54.000 -0.014 0.000 0.852 109 D CB 0.429 41.221 40.800 -0.012 0.000 1.008 109 D HN 0.062 8.423 8.370 -0.014 0.000 0.458 110 E N -0.250 119.936 120.200 -0.024 0.000 2.166 110 E HA 0.548 5.102 4.350 -0.036 -0.226 0.275 110 E C -1.615 174.953 176.600 -0.053 0.000 0.941 110 E CA -0.819 55.559 56.400 -0.038 0.000 0.784 110 E CB 1.600 31.277 29.700 -0.037 0.000 1.115 110 E HN -0.356 7.991 8.360 -0.022 0.000 0.399 111 V N 4.761 124.633 119.914 -0.071 0.000 2.888 111 V HA 0.278 4.423 4.120 -0.084 -0.075 0.309 111 V C -1.673 174.319 176.094 -0.168 0.000 1.114 111 V CA -2.398 59.851 62.300 -0.086 0.000 0.940 111 V CB 3.599 35.400 31.823 -0.037 0.000 1.021 111 V HN 0.086 8.236 8.190 -0.068 0.000 0.426 112 K N 3.858 124.111 120.400 -0.245 0.000 2.221 112 K HA 0.518 4.428 4.320 -0.682 0.000 0.258 112 K C -1.376 175.107 176.600 -0.196 0.000 0.944 112 K CA -2.160 53.799 56.287 -0.546 0.000 0.823 112 K CB 2.026 34.020 32.500 -0.843 0.000 1.113 112 K HN 0.555 8.550 8.250 -0.174 0.150 0.431 113 I N 2.726 123.316 120.570 0.033 0.000 2.785 113 I HA 0.268 4.889 4.170 0.299 -0.272 0.293 113 I C -3.053 173.404 176.117 0.567 0.000 1.446 113 I CA -0.869 60.626 61.300 0.325 0.000 1.028 113 I CB 4.795 42.944 38.000 0.249 0.000 1.349 113 I HN 0.234 8.426 8.210 -0.030 0.000 0.438 114 V N 7.257 127.471 119.914 0.500 0.000 2.481 114 V HA 0.330 4.951 4.120 0.484 -0.211 0.286 114 V C -0.845 175.514 176.094 0.442 0.000 1.042 114 V CA -1.386 61.190 62.300 0.460 0.000 0.928 114 V CB 0.531 32.580 31.823 0.376 0.000 0.986 114 V HN -0.184 8.125 8.190 0.414 0.129 0.462 115 Y N 6.227 126.649 120.300 0.205 0.000 2.403 115 Y HA 0.278 4.985 4.550 0.261 0.000 0.323 115 Y C -0.818 175.127 175.900 0.076 0.000 1.226 115 Y CA -1.873 56.276 58.100 0.081 0.000 1.235 115 Y CB 2.913 41.073 38.460 -0.501 0.000 1.248 115 Y HN 1.033 9.597 8.280 0.680 0.124 0.489 116 N N -1.039 117.400 118.700 -0.435 0.000 2.806 116 N HA -0.343 4.175 4.740 -0.370 0.000 0.248 116 N C -1.407 173.961 175.510 -0.236 0.000 1.081 116 N CA 0.525 53.289 53.050 -0.478 0.000 0.680 116 N CB -0.835 37.130 38.487 -0.871 0.000 0.941 116 N HN 0.538 8.880 8.380 -0.063 0.000 0.554 120 L N 2.535 123.529 121.223 -0.382 0.000 2.628 120 L HA -0.393 3.863 4.340 -0.140 0.000 0.292 120 L C 0.212 177.123 176.870 0.068 0.000 1.250 120 L CA 1.435 56.153 54.840 -0.203 0.000 0.892 120 L CB 0.688 42.609 42.059 -0.230 0.000 1.138 120 L HN 0.401 8.142 8.230 -0.584 0.139 0.502 121 D N 5.076 125.574 120.400 0.163 0.000 2.263 121 D HA -0.247 4.451 4.640 0.096 0.000 0.208 121 D C 1.712 178.058 176.300 0.076 0.000 0.971 121 D CA 3.226 57.293 54.000 0.111 0.000 0.867 121 D CB -0.114 40.751 40.800 0.107 0.000 0.929 121 D HN 0.369 8.881 8.370 0.236 0.000 0.492 122 Y N -1.836 118.470 120.300 0.010 0.000 2.352 122 Y HA -0.197 4.356 4.550 0.006 0.000 0.292 122 Y C 0.494 176.383 175.900 -0.019 0.000 1.136 122 Y CA 2.368 60.466 58.100 -0.003 0.000 1.227 122 Y CB 0.244 38.700 38.460 -0.007 0.000 0.991 122 Y HN -0.324 8.065 8.280 0.251 0.042 0.545 123 L N -1.765 119.553 121.223 0.158 0.000 2.316 123 L HA -0.280 4.121 4.340 0.102 0.000 0.207 123 L C 1.323 178.206 176.870 0.022 0.000 1.070 123 L CA 1.260 56.143 54.840 0.072 0.000 0.820 123 L CB 0.433 42.495 42.059 0.004 0.000 0.992 123 L HN -0.265 7.912 8.230 0.128 0.129 0.466 124 Q N 0.338 120.149 119.800 0.019 0.000 2.290 124 Q HA -0.487 3.854 4.340 0.002 0.000 0.211 124 Q C 2.344 178.344 176.000 0.000 0.000 0.991 124 Q CA 3.797 59.608 55.803 0.012 0.000 0.893 124 Q CB -0.514 28.247 28.738 0.038 0.000 0.913 124 Q HN 0.040 8.330 8.270 0.034 0.000 0.428 125 N N -1.969 116.726 118.700 -0.008 0.000 2.453 125 N HA -0.254 4.473 4.740 -0.022 0.000 0.183 125 N C 1.066 176.569 175.510 -0.012 0.000 1.041 125 N CA 1.997 55.035 53.050 -0.021 0.000 0.900 125 N CB -0.104 38.354 38.487 -0.047 0.000 0.961 125 N HN -0.522 7.816 8.380 -0.005 0.039 0.443 126 R N -2.000 118.497 120.500 -0.005 0.000 2.237 126 R HA -0.168 4.170 4.340 -0.004 0.000 0.219 126 R C 0.454 176.746 176.300 -0.013 0.000 1.080 126 R CA 0.596 56.692 56.100 -0.007 0.000 0.995 126 R CB 0.189 30.484 30.300 -0.008 0.000 0.875 126 R HN 0.115 8.200 8.270 -0.000 0.185 0.462 127 V N 0.619 120.524 119.914 -0.014 0.000 2.681 127 V HA -0.263 3.846 4.120 -0.019 0.000 0.306 127 V C 0.034 176.120 176.094 -0.012 0.000 1.077 127 V CA 2.166 64.457 62.300 -0.014 0.000 1.224 127 V CB 0.219 32.036 31.823 -0.009 0.000 0.879 127 V HN -0.676 7.347 8.190 -0.012 0.159 0.494 128 I N 0.000 120.562 120.570 -0.013 0.000 2.984 128 I HA 0.000 4.164 4.170 -0.010 0.000 0.288 128 I CA 0.000 61.294 61.300 -0.011 0.000 1.566 128 I CB 0.000 37.993 38.000 -0.012 0.000 1.214 128 I HN 0.000 8.201 8.210 -0.015 0.000 0.494