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 1clh_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKGDPHVLLT TSAGNIELEL DKQKAPVSVQ NFVDYVNSGF YNNTTFHRVI DATA SEQUENCE PGFMIQGGGF TEQMQQKKPN PPIKNEADNG LRNTRGTIAM ARTADKDSAT DATA SEQUENCE SQFFINVADN AFLDHGQRDF GYAVFGKVVK GMDVADKISQ VPTHDVGPYQ DATA SEQUENCE NVPSKPVVIL SAKVLP 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 A HA 0.000 4.286 4.320 -0.057 0.000 0.244 1 A C 0.000 177.552 177.584 -0.053 0.000 1.274 1 A CA 0.000 52.012 52.037 -0.042 0.000 0.836 1 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 2 K N -1.514 118.866 120.400 -0.034 0.000 6.395 2 K HA -0.310 3.997 4.320 -0.021 0.000 0.314 2 K C -0.117 176.459 176.600 -0.040 0.000 0.630 2 K CA 1.334 57.603 56.287 -0.030 0.000 1.058 2 K CB -1.129 31.356 32.500 -0.024 0.000 0.792 2 K HN 0.200 8.435 8.250 -0.025 0.000 0.909 3 G N 2.117 110.883 108.800 -0.056 0.000 2.312 3 G HA2 -0.017 3.898 3.960 -0.075 0.000 0.279 3 G HA3 -0.017 3.921 3.960 -0.038 0.000 0.279 3 G C -2.020 172.837 174.900 -0.072 0.000 2.698 3 G CA 0.210 45.273 45.100 -0.061 0.000 0.764 3 G HN -0.075 8.181 8.290 -0.058 0.000 0.465 4 D N 3.644 123.954 120.400 -0.150 0.000 2.251 4 D HA 0.281 4.899 4.640 -0.037 0.000 0.210 4 D C -2.971 173.097 176.300 -0.386 0.000 1.304 4 D CA -1.178 52.727 54.000 -0.159 0.000 0.912 4 D CB 2.774 43.527 40.800 -0.078 0.000 1.553 4 D HN -0.049 8.206 8.370 -0.192 0.000 0.526 5 P HA -0.044 4.570 4.420 -0.025 -0.209 0.263 5 P C -1.198 176.351 177.300 0.415 0.000 1.175 5 P CA 0.221 63.350 63.100 0.049 0.000 0.761 5 P CB 0.639 32.420 31.700 0.135 0.000 0.794 6 H N 3.311 122.399 119.070 0.030 0.000 3.181 6 H HA 0.240 4.821 4.556 -0.007 -0.029 0.331 6 H C -1.068 174.274 175.328 0.024 0.000 0.988 6 H CA -1.269 54.786 56.048 0.011 0.000 1.449 6 H CB 3.749 33.511 29.762 0.001 0.000 1.749 6 H HN -0.321 8.036 8.280 0.128 0.000 0.501 7 V N 6.242 126.239 119.914 0.137 0.000 2.377 7 V HA -0.147 4.019 4.120 0.078 0.000 0.254 7 V C -1.194 174.945 176.094 0.074 0.000 1.060 7 V CA 0.570 62.920 62.300 0.084 0.000 1.068 7 V CB -0.330 31.534 31.823 0.068 0.000 1.113 7 V HN 0.615 8.796 8.190 0.102 0.070 0.484 8 L N 8.924 130.193 121.223 0.077 0.000 2.367 8 L HA 0.115 4.498 4.340 0.071 0.000 0.275 8 L C -1.890 175.023 176.870 0.073 0.000 1.129 8 L CA -0.082 54.801 54.840 0.073 0.000 0.839 8 L CB 0.873 42.974 42.059 0.070 0.000 1.133 8 L HN -0.264 8.012 8.230 0.077 0.000 0.453 9 L N 6.139 127.417 121.223 0.093 0.000 2.464 9 L HA 0.736 5.425 4.340 0.103 -0.287 0.266 9 L C -1.304 175.629 176.870 0.105 0.000 0.965 9 L CA -1.123 53.792 54.840 0.125 0.000 0.833 9 L CB 4.668 46.868 42.059 0.234 0.000 1.296 9 L HN 0.122 8.296 8.230 0.083 0.106 0.405 10 T N 7.426 122.023 114.554 0.073 0.000 3.053 10 T HA 0.497 4.988 4.350 0.053 -0.109 0.363 10 T C -0.323 174.382 174.700 0.008 0.000 1.239 10 T CA -0.767 61.359 62.100 0.045 0.000 1.071 10 T CB 0.261 69.150 68.868 0.034 0.000 1.089 10 T HN 0.593 8.876 8.240 0.072 0.000 0.527 11 T N 4.046 118.598 114.554 -0.003 0.000 2.816 11 T HA 0.191 4.449 4.350 -0.154 0.000 0.282 11 T C 0.653 175.331 174.700 -0.036 0.000 0.993 11 T CA -1.480 60.569 62.100 -0.085 0.000 0.994 11 T CB 0.955 69.755 68.868 -0.113 0.000 1.025 11 T HN -0.218 8.054 8.240 0.053 0.000 0.529 12 S N 1.704 117.371 115.700 -0.055 0.000 2.399 12 S HA -0.503 3.953 4.470 -0.024 0.000 0.235 12 S C 1.814 176.411 174.600 -0.005 0.000 1.063 12 S CA 2.425 60.609 58.200 -0.027 0.000 1.070 12 S CB -0.165 63.016 63.200 -0.031 0.000 0.904 12 S HN -0.011 8.238 8.310 -0.101 0.000 0.456 13 A N 2.505 125.330 122.820 0.008 0.000 1.849 13 A HA -0.112 4.218 4.320 0.017 0.000 0.217 13 A C 0.125 177.722 177.584 0.022 0.000 1.202 13 A CA 1.360 53.410 52.037 0.022 0.000 0.629 13 A CB 0.095 19.121 19.000 0.044 0.000 0.834 13 A HN -0.232 7.905 8.150 0.004 0.015 0.447 14 G N -3.581 105.237 108.800 0.029 0.000 2.451 14 G HA2 0.014 3.986 3.960 0.021 0.000 0.292 14 G HA3 0.014 3.990 3.960 0.027 0.000 0.292 14 G C -3.198 171.725 174.900 0.038 0.000 1.427 14 G CA -0.713 44.403 45.100 0.028 0.000 0.792 14 G HN -0.893 7.420 8.290 0.037 0.000 0.498 15 N N 1.403 120.123 118.700 0.034 0.000 2.399 15 N HA -0.014 4.869 4.740 0.048 -0.114 0.259 15 N C -0.620 174.916 175.510 0.043 0.000 1.160 15 N CA -0.125 52.949 53.050 0.040 0.000 0.946 15 N CB -0.141 38.366 38.487 0.033 0.000 1.156 15 N HN 0.050 8.447 8.380 0.027 0.000 0.489 16 I N 1.673 122.277 120.570 0.058 0.000 3.830 16 I HA 0.550 4.736 4.170 0.027 0.000 0.272 16 I C -1.235 174.906 176.117 0.039 0.000 1.333 16 I CA -2.137 59.189 61.300 0.045 0.000 1.006 16 I CB 2.325 40.360 38.000 0.058 0.000 1.472 16 I HN 0.900 9.046 8.210 0.075 0.109 0.604 17 E N -1.917 118.287 120.200 0.007 0.000 2.499 17 E HA 0.165 4.533 4.350 0.029 0.000 0.327 17 E C -1.478 175.066 176.600 -0.095 0.000 0.929 17 E CA -0.728 55.668 56.400 -0.007 0.000 0.788 17 E CB 1.515 31.222 29.700 0.011 0.000 1.452 17 E HN 0.057 8.408 8.360 -0.014 0.000 0.387 18 L N 3.403 124.574 121.223 -0.086 0.000 2.472 18 L HA 0.186 4.540 4.340 -0.241 -0.158 0.260 18 L C -0.136 176.589 176.870 -0.243 0.000 1.209 18 L CA -0.849 53.885 54.840 -0.178 0.000 0.817 18 L CB 0.511 42.491 42.059 -0.131 0.000 1.106 18 L HN 0.589 8.734 8.230 -0.013 0.078 0.479 19 E N 0.341 120.333 120.200 -0.346 0.000 2.263 19 E HA 0.305 4.793 4.350 -0.036 -0.159 0.268 19 E C -2.024 174.462 176.600 -0.189 0.000 0.884 19 E CA -1.929 54.270 56.400 -0.335 0.000 0.766 19 E CB 2.701 31.893 29.700 -0.847 0.000 1.196 19 E HN -0.280 7.783 8.360 -0.336 0.096 0.416 20 L N 6.030 127.242 121.223 -0.019 0.000 2.362 20 L HA 0.374 4.616 4.340 -0.278 -0.068 0.271 20 L C -0.664 176.274 176.870 0.114 0.000 1.002 20 L CA -1.265 53.548 54.840 -0.045 0.000 0.818 20 L CB 2.445 44.557 42.059 0.088 0.000 1.298 20 L HN -0.103 8.214 8.230 0.144 0.000 0.420 21 D N 2.902 123.379 120.400 0.128 0.000 1.559 21 D HA -0.172 4.529 4.640 0.102 0.000 0.282 21 D C 0.225 176.648 176.300 0.205 0.000 1.116 21 D CA 1.672 55.765 54.000 0.155 0.000 0.963 21 D CB 0.454 41.350 40.800 0.161 0.000 1.543 21 D HN 0.687 8.932 8.370 0.057 0.159 0.497 22 K N -3.981 116.539 120.400 0.200 0.000 1.590 22 K HA -0.213 4.235 4.320 0.212 0.000 0.192 22 K C 1.494 178.160 176.600 0.110 0.000 2.413 22 K CA 0.754 57.143 56.287 0.170 0.000 1.241 22 K CB -1.090 31.494 32.500 0.140 0.000 2.675 22 K HN -0.222 8.139 8.250 0.185 0.000 0.314 23 Q N 0.949 120.801 119.800 0.087 0.000 2.002 23 Q HA -0.264 4.107 4.340 0.051 0.000 0.204 23 Q C 1.017 177.054 176.000 0.061 0.000 0.988 23 Q CA 2.503 58.343 55.803 0.061 0.000 0.843 23 Q CB -0.207 28.561 28.738 0.050 0.000 0.908 23 Q HN 0.141 8.467 8.270 0.092 0.000 0.420 24 K N -3.271 117.171 120.400 0.071 0.000 2.574 24 K HA -0.152 4.201 4.320 0.054 0.000 0.193 24 K C -0.971 175.674 176.600 0.076 0.000 1.035 24 K CA -0.249 56.079 56.287 0.068 0.000 0.982 24 K CB -0.192 32.350 32.500 0.070 0.000 0.795 24 K HN -0.051 8.245 8.250 0.078 0.000 0.491 25 A N -2.567 120.302 122.820 0.083 0.000 3.200 25 A HA 0.454 4.808 4.320 0.056 0.000 0.274 25 A C -3.157 174.463 177.584 0.060 0.000 1.220 25 A CA -1.419 50.660 52.037 0.070 0.000 0.904 25 A CB -0.455 18.591 19.000 0.077 0.000 1.415 25 A HN -0.639 7.358 8.150 0.091 0.208 0.630 26 P HA -0.246 4.262 4.420 0.029 -0.071 0.214 26 P C 0.545 177.840 177.300 -0.008 0.000 1.163 26 P CA 2.289 65.401 63.100 0.020 0.000 0.889 26 P CB 0.354 32.062 31.700 0.013 0.000 0.790 27 V N -2.439 117.471 119.914 -0.007 0.000 2.215 27 V HA -0.514 3.586 4.120 -0.035 0.000 0.249 27 V C 1.875 177.944 176.094 -0.042 0.000 1.054 27 V CA 4.215 66.500 62.300 -0.024 0.000 1.012 27 V CB -0.847 30.970 31.823 -0.009 0.000 0.639 27 V HN 0.106 8.300 8.190 0.007 0.000 0.448 28 S N -1.629 114.060 115.700 -0.020 0.000 2.368 28 S HA -0.353 4.264 4.470 -0.026 -0.162 0.226 28 S C 2.400 177.026 174.600 0.043 0.000 1.044 28 S CA 2.878 61.069 58.200 -0.015 0.000 1.062 28 S CB -0.226 62.928 63.200 -0.077 0.000 0.931 28 S HN -0.228 8.078 8.310 -0.006 0.000 0.440 29 V N 0.120 120.097 119.914 0.105 0.000 2.250 29 V HA -0.526 5.119 4.120 2.542 0.000 0.250 29 V C 1.653 177.047 176.094 -1.167 0.000 1.060 29 V CA 3.121 65.323 62.300 -0.164 0.000 1.030 29 V CB -1.465 30.421 31.823 0.105 0.000 0.643 29 V HN -0.668 7.575 8.190 0.089 0.000 0.445 30 Q N 0.375 119.895 119.800 -0.467 0.000 2.045 30 Q HA -0.469 3.651 4.340 -0.367 0.000 0.206 30 Q C 2.206 177.992 176.000 -0.356 0.000 0.991 30 Q CA 3.224 58.811 55.803 -0.360 0.000 0.851 30 Q CB -0.531 28.103 28.738 -0.174 0.000 0.911 30 Q HN -0.221 7.898 8.270 -0.248 0.002 0.418 31 N N 0.144 118.704 118.700 -0.234 0.000 2.005 31 N HA -0.430 4.361 4.740 -0.000 -0.051 0.199 31 N C 2.334 177.836 175.510 -0.013 0.000 1.054 31 N CA 3.448 56.458 53.050 -0.066 0.000 0.864 31 N CB -0.042 38.433 38.487 -0.019 0.000 1.063 31 N HN -0.582 7.611 8.380 -0.200 0.066 0.428 32 F N -1.460 118.443 119.950 -0.078 0.000 2.095 32 F HA -0.311 4.109 4.527 -0.178 0.000 0.298 32 F C 1.860 177.687 175.800 0.045 0.000 1.104 32 F CA 2.541 60.478 58.000 -0.105 0.000 1.232 32 F CB -1.074 37.772 39.000 -0.257 0.000 0.987 32 F HN -0.084 8.180 8.300 -0.060 0.000 0.475 33 V N 1.693 121.237 119.914 -0.616 0.000 2.317 33 V HA -0.606 3.494 4.120 -0.033 0.000 0.251 33 V C 1.519 177.574 176.094 -0.065 0.000 1.065 33 V CA 4.002 66.133 62.300 -0.281 0.000 1.049 33 V CB -0.825 30.725 31.823 -0.454 0.000 0.651 33 V HN 0.313 7.469 8.190 -1.723 0.000 0.450 34 D N 0.097 120.456 120.400 -0.067 0.000 2.137 34 D HA -0.344 4.385 4.640 -0.074 -0.133 0.189 34 D C 2.585 178.874 176.300 -0.018 0.000 0.998 34 D CA 4.192 58.167 54.000 -0.042 0.000 0.839 34 D CB -0.360 40.414 40.800 -0.043 0.000 0.962 34 D HN -0.218 7.949 8.370 -0.150 0.113 0.446 35 Y N -1.242 119.042 120.300 -0.026 0.000 2.049 35 Y HA -0.407 4.154 4.550 0.017 0.000 0.277 35 Y C 2.929 178.942 175.900 0.189 0.000 1.143 35 Y CA 2.944 61.047 58.100 0.005 0.000 1.115 35 Y CB -0.380 37.938 38.460 -0.236 0.000 0.975 35 Y HN -0.791 7.736 8.280 0.514 0.062 0.487 36 V N -0.346 119.831 119.914 0.438 0.000 2.252 36 V HA -0.684 3.599 4.120 0.272 0.000 0.255 36 V C 1.843 178.052 176.094 0.193 0.000 1.071 36 V CA 4.215 66.686 62.300 0.284 0.000 1.050 36 V CB -0.873 31.049 31.823 0.164 0.000 0.654 36 V HN 0.806 9.126 8.190 0.427 0.126 0.448 37 N N -1.800 116.969 118.700 0.116 0.000 2.187 37 N HA -0.378 4.393 4.740 0.051 0.000 0.194 37 N C -0.331 175.231 175.510 0.086 0.000 1.002 37 N CA 2.655 55.744 53.050 0.066 0.000 0.882 37 N CB 0.422 38.919 38.487 0.017 0.000 1.003 37 N HN 0.601 8.900 8.380 0.100 0.141 0.443 38 S N -5.025 110.752 115.700 0.129 0.000 2.732 38 S HA -0.000 4.579 4.470 0.181 0.000 0.276 38 S C -1.305 173.374 174.600 0.131 0.000 0.917 38 S CA 0.039 58.320 58.200 0.135 0.000 0.985 38 S CB 1.132 64.376 63.200 0.073 0.000 1.244 38 S HN -0.133 8.088 8.310 0.161 0.186 0.458 39 G N 0.591 109.472 108.800 0.136 0.000 2.502 39 G HA2 -0.302 3.704 3.960 0.076 0.000 0.273 39 G HA3 -0.302 3.690 3.960 0.053 0.000 0.273 39 G C -1.584 173.431 174.900 0.192 0.000 1.021 39 G CA 0.202 45.364 45.100 0.103 0.000 1.333 39 G HN 0.471 8.845 8.290 0.140 0.000 0.508 40 F N -0.074 119.866 119.950 -0.017 0.000 1.825 40 F HA -0.077 4.386 4.527 -0.107 0.000 0.245 40 F C -0.722 174.977 175.800 -0.168 0.000 1.279 40 F CA 0.708 58.621 58.000 -0.144 0.000 1.198 40 F CB -0.160 38.676 39.000 -0.274 0.000 2.108 40 F HN -0.668 7.732 8.300 0.166 0.000 0.102 41 Y N -0.693 119.953 120.300 0.578 0.000 2.293 41 Y HA -0.146 4.659 4.550 0.425 0.000 0.291 41 Y C 2.468 178.454 175.900 0.143 0.000 1.137 41 Y CA 2.761 61.090 58.100 0.381 0.000 1.202 41 Y CB -0.347 38.314 38.460 0.335 0.000 0.990 41 Y HN 0.383 8.948 8.280 0.476 0.000 0.537 42 N N -3.160 115.688 118.700 0.246 0.000 2.144 42 N HA -0.408 4.419 4.740 0.145 0.000 0.195 42 N C -0.702 174.845 175.510 0.061 0.000 1.006 42 N CA 2.530 55.660 53.050 0.133 0.000 0.880 42 N CB -0.186 38.358 38.487 0.095 0.000 1.018 42 N HN 0.316 8.854 8.380 0.308 0.027 0.443 43 N N -4.697 114.013 118.700 0.017 0.000 2.581 43 N HA 0.215 5.116 4.740 -0.030 -0.179 0.274 43 N C -0.643 174.820 175.510 -0.079 0.000 1.629 43 N CA -0.389 52.643 53.050 -0.031 0.000 0.884 43 N CB 1.263 39.733 38.487 -0.029 0.000 1.423 43 N HN -0.818 7.538 8.380 0.013 0.032 0.507 44 T N -0.667 113.834 114.554 -0.089 0.000 4.022 44 T HA 0.179 4.426 4.350 -0.171 0.000 0.347 44 T C -0.366 174.259 174.700 -0.124 0.000 1.227 44 T CA -0.636 61.383 62.100 -0.135 0.000 0.898 44 T CB 1.449 70.235 68.868 -0.136 0.000 2.033 44 T HN -0.054 8.081 8.240 -0.021 0.092 0.525 45 T N -2.735 111.744 114.554 -0.126 0.000 2.637 45 T HA 0.067 4.269 4.350 -0.378 -0.079 0.266 45 T C -2.224 172.420 174.700 -0.093 0.000 1.251 45 T CA -0.440 61.526 62.100 -0.223 0.000 1.131 45 T CB 1.200 69.986 68.868 -0.138 0.000 1.841 45 T HN 0.023 8.232 8.240 -0.052 0.000 0.437 46 F N -0.029 119.925 119.950 0.007 0.000 3.090 46 F HA 0.455 5.104 4.527 0.202 0.000 0.381 46 F C 0.395 176.240 175.800 0.074 0.000 1.231 46 F CA -2.388 55.670 58.000 0.096 0.000 1.177 46 F CB 0.919 39.983 39.000 0.108 0.000 1.598 46 F HN 0.029 8.340 8.300 0.019 0.000 0.589 47 H N 0.577 119.805 119.070 0.263 0.000 2.275 47 H HA -0.442 4.176 4.556 0.104 0.000 0.279 47 H C 0.744 176.134 175.328 0.103 0.000 1.121 47 H CA 3.404 59.528 56.048 0.125 0.000 1.175 47 H CB 0.453 30.241 29.762 0.043 0.000 1.390 47 H HN 0.329 8.575 8.280 -0.056 0.000 0.521 48 R N -5.479 115.175 120.500 0.257 0.000 4.402 48 R HA 0.038 4.520 4.340 0.156 -0.048 0.242 48 R C -2.506 173.859 176.300 0.109 0.000 0.924 48 R CA -0.277 55.917 56.100 0.157 0.000 0.684 48 R CB 2.512 32.887 30.300 0.126 0.000 1.928 48 R HN -0.698 7.990 8.270 0.317 -0.228 0.368 49 V N -1.405 118.554 119.914 0.076 0.000 2.971 49 V HA 0.254 4.493 4.120 0.029 -0.102 0.281 49 V C -2.536 173.591 176.094 0.055 0.000 1.470 49 V CA -0.620 61.709 62.300 0.048 0.000 0.966 49 V CB 3.409 35.255 31.823 0.038 0.000 1.156 49 V HN -0.034 8.205 8.190 0.082 0.000 0.441 50 I N 6.998 127.607 120.570 0.065 0.000 2.668 50 I HA 0.250 4.448 4.170 0.046 0.000 0.285 50 I C -1.705 174.474 176.117 0.103 0.000 1.168 50 I CA -2.214 59.136 61.300 0.083 0.000 1.424 50 I CB 1.511 39.594 38.000 0.137 0.000 1.377 50 I HN -0.077 8.167 8.210 0.057 0.000 0.560 51 P HA -0.175 4.276 4.420 0.052 0.000 0.267 51 P C 0.740 178.103 177.300 0.104 0.000 1.195 51 P CA 0.337 63.473 63.100 0.061 0.000 0.773 51 P CB 0.111 31.830 31.700 0.031 0.000 0.837 52 G N -0.245 108.601 108.800 0.078 0.000 2.044 52 G HA2 -0.391 3.602 3.960 0.055 0.000 0.247 52 G HA3 -0.391 3.610 3.960 0.069 0.000 0.247 52 G C -1.360 173.647 174.900 0.178 0.000 0.755 52 G CA 1.412 46.564 45.100 0.087 0.000 1.021 52 G HN 0.649 8.971 8.290 0.053 0.000 0.384 53 F N 1.253 121.189 119.950 -0.024 0.000 1.992 53 F HA 0.273 4.793 4.527 -0.012 0.000 0.291 53 F C -2.342 173.436 175.800 -0.035 0.000 0.983 53 F CA 0.121 58.106 58.000 -0.026 0.000 1.181 53 F CB 2.254 41.232 39.000 -0.036 0.000 1.419 53 F HN -0.626 7.740 8.300 0.146 0.021 0.616 54 M N 0.480 120.041 119.600 -0.066 0.000 2.396 54 M HA 0.275 4.739 4.480 -0.214 -0.112 0.222 54 M C -2.954 173.309 176.300 -0.061 0.000 0.972 54 M CA 0.540 55.736 55.300 -0.174 0.000 0.887 54 M CB 3.341 35.747 32.600 -0.323 0.000 2.378 54 M HN -0.534 7.841 8.290 0.141 0.000 0.446 55 I N 0.422 120.942 120.570 -0.085 0.000 2.677 55 I HA 0.370 4.636 4.170 -0.039 -0.119 0.305 55 I C -0.846 175.207 176.117 -0.107 0.000 0.988 55 I CA -1.645 59.602 61.300 -0.088 0.000 1.260 55 I CB 1.831 39.755 38.000 -0.127 0.000 1.410 55 I HN 0.692 8.831 8.210 -0.117 0.000 0.523 56 Q N 1.625 121.371 119.800 -0.089 0.000 1.369 56 Q HA -0.179 4.247 4.340 0.143 0.000 0.837 56 Q C 1.193 177.067 176.000 -0.210 0.000 0.905 56 Q CA 1.162 56.969 55.803 0.007 0.000 0.819 56 Q CB 0.531 29.337 28.738 0.113 0.000 2.343 56 Q HN -0.115 8.125 8.270 -0.050 0.000 0.188 57 G N -6.255 102.411 108.800 -0.223 0.000 3.508 57 G HA2 0.240 4.389 3.960 0.315 0.000 0.172 57 G HA3 0.240 4.330 3.960 0.216 0.000 0.172 57 G C -1.919 173.385 174.900 0.673 0.000 1.231 57 G CA -1.100 44.154 45.100 0.256 0.000 1.218 57 G HN -0.148 7.810 8.290 -0.554 0.000 0.709 58 G N 0.746 110.077 108.800 0.885 0.000 3.168 58 G HA2 -0.406 4.016 3.960 0.769 0.000 0.268 58 G HA3 -0.406 4.106 3.960 0.920 0.000 0.268 58 G C -0.830 174.535 174.900 0.776 0.000 0.800 58 G CA 0.216 45.831 45.100 0.859 0.000 0.765 58 G HN -0.440 8.444 8.290 0.991 0.000 0.368 59 G N 1.521 110.695 108.800 0.623 0.000 2.825 59 G HA2 0.125 4.283 3.960 0.330 0.000 0.100 59 G HA3 0.125 4.634 3.960 0.915 0.000 0.100 59 G C -1.669 173.310 174.900 0.131 0.000 1.195 59 G CA -0.064 45.345 45.100 0.516 0.000 1.317 59 G HN -0.397 8.103 8.290 0.350 0.000 0.632 60 F N 1.882 121.990 119.950 0.264 0.000 2.514 60 F HA -0.344 4.204 4.527 0.035 0.000 0.399 60 F C 0.387 176.084 175.800 -0.171 0.000 1.011 60 F CA 1.223 59.229 58.000 0.009 0.000 1.109 60 F CB -0.198 38.850 39.000 0.081 0.000 0.980 60 F HN 0.017 9.333 8.300 1.694 0.000 0.538 61 T N 5.068 119.593 114.554 -0.048 0.000 2.792 61 T HA -0.228 4.027 4.350 -0.158 0.000 0.286 61 T C 0.035 174.711 174.700 -0.041 0.000 0.970 61 T CA 1.639 63.677 62.100 -0.103 0.000 1.187 61 T CB 0.131 68.921 68.868 -0.131 0.000 0.915 61 T HN -0.033 8.159 8.240 -0.080 0.000 0.529 62 E N 4.344 124.504 120.200 -0.067 0.000 3.043 62 E HA -0.641 3.675 4.350 -0.057 0.000 0.368 62 E C 1.790 178.383 176.600 -0.012 0.000 1.459 62 E CA 2.850 59.225 56.400 -0.041 0.000 1.337 62 E CB -1.636 28.049 29.700 -0.025 0.000 1.696 62 E HN 0.199 8.497 8.360 -0.103 0.000 0.520 63 Q N 1.239 121.049 119.800 0.017 0.000 2.047 63 Q HA -0.282 4.080 4.340 0.036 0.000 0.211 63 Q C 0.283 176.319 176.000 0.060 0.000 1.005 63 Q CA 2.647 58.474 55.803 0.041 0.000 0.866 63 Q CB 0.626 29.395 28.738 0.051 0.000 0.938 63 Q HN 0.223 8.500 8.270 0.011 0.000 0.414 64 M N -7.046 112.626 119.600 0.119 0.000 2.791 64 M HA -0.054 4.718 4.480 0.428 -0.035 0.099 64 M C -2.390 174.178 176.300 0.447 0.000 0.841 64 M CA 0.406 55.856 55.300 0.250 0.000 0.643 64 M CB -0.601 31.974 32.600 -0.042 0.000 2.730 64 M HN -0.762 7.594 8.290 0.110 0.000 0.269 65 Q N 0.958 121.098 119.800 0.567 0.000 2.444 65 Q HA 0.056 4.735 4.340 0.565 0.000 0.239 65 Q C -1.007 175.061 176.000 0.113 0.000 0.853 65 Q CA -1.152 54.889 55.803 0.397 0.000 0.856 65 Q CB 2.161 31.011 28.738 0.187 0.000 1.413 65 Q HN -0.246 8.184 8.270 0.444 0.106 0.437 66 Q N 4.587 124.332 119.800 -0.092 0.000 2.873 66 Q HA -0.275 3.680 4.340 -0.642 0.000 0.385 66 Q C 0.894 176.801 176.000 -0.154 0.000 1.117 66 Q CA 1.127 56.733 55.803 -0.328 0.000 1.167 66 Q CB 0.235 28.845 28.738 -0.212 0.000 1.105 66 Q HN 0.333 8.681 8.270 0.130 0.000 0.444 67 K N 4.953 125.242 120.400 -0.185 0.000 1.992 67 K HA -0.180 4.063 4.320 -0.128 0.000 0.225 67 K C 0.458 177.024 176.600 -0.056 0.000 1.020 67 K CA 1.757 57.968 56.287 -0.127 0.000 1.042 67 K CB 0.357 32.764 32.500 -0.154 0.000 0.772 67 K HN 0.291 8.388 8.250 -0.255 0.000 0.444 68 K N -2.118 118.275 120.400 -0.011 0.000 3.152 68 K HA 0.264 4.583 4.320 -0.001 0.000 0.206 68 K C -2.622 174.016 176.600 0.063 0.000 1.284 68 K CA -0.552 55.744 56.287 0.015 0.000 0.813 68 K CB 0.416 32.924 32.500 0.013 0.000 1.185 68 K HN -0.026 8.229 8.250 0.008 0.000 0.550 69 P HA 0.080 4.613 4.420 0.189 0.000 0.306 69 P C -1.144 176.202 177.300 0.077 0.000 1.301 69 P CA -0.098 63.062 63.100 0.100 0.000 0.744 69 P CB 0.527 32.255 31.700 0.046 0.000 1.400 70 N N -7.276 111.463 118.700 0.065 0.000 3.327 70 N HA -0.184 4.574 4.740 0.031 0.000 0.247 70 N C -2.769 172.771 175.510 0.051 0.000 1.142 70 N CA 0.052 53.129 53.050 0.045 0.000 0.762 70 N CB -2.081 36.427 38.487 0.035 0.000 1.143 70 N HN -0.098 8.316 8.380 0.057 0.000 0.553 71 P HA 0.430 4.881 4.420 0.052 0.000 0.227 71 P C -2.355 174.965 177.300 0.034 0.000 1.815 71 P CA -1.731 61.409 63.100 0.067 0.000 1.134 71 P CB -0.733 31.050 31.700 0.138 0.000 1.795 72 P HA -0.067 4.352 4.420 -0.001 0.000 0.269 72 P C -0.577 176.722 177.300 -0.002 0.000 1.252 72 P CA -0.155 62.947 63.100 0.003 0.000 0.780 72 P CB -0.335 31.365 31.700 -0.000 0.000 0.829 73 I N 2.087 122.652 120.570 -0.008 0.000 5.933 73 I HA 0.029 4.194 4.170 -0.007 0.000 0.143 73 I C -0.775 175.335 176.117 -0.013 0.000 0.933 73 I CA -0.520 60.774 61.300 -0.010 0.000 1.430 73 I CB 0.740 38.732 38.000 -0.014 0.000 1.274 73 I HN -0.180 8.024 8.210 -0.011 0.000 0.476 74 K N -3.160 117.233 120.400 -0.011 0.000 2.078 74 K HA 0.116 4.419 4.320 -0.028 0.000 0.250 74 K C -1.704 174.893 176.600 -0.005 0.000 0.774 74 K CA -1.616 54.663 56.287 -0.014 0.000 0.630 74 K CB 1.050 33.548 32.500 -0.003 0.000 1.548 74 K HN -0.024 8.221 8.250 -0.009 0.000 0.424 75 N N -0.006 118.700 118.700 0.010 0.000 2.181 75 N HA -0.391 4.357 4.740 0.012 0.000 0.251 75 N C -0.602 174.969 175.510 0.102 0.000 1.234 75 N CA 1.313 54.398 53.050 0.059 0.000 0.835 75 N CB -0.293 38.256 38.487 0.103 0.000 1.082 75 N HN 0.226 8.610 8.380 0.006 0.000 0.460 76 E N 2.556 122.873 120.200 0.195 0.000 3.139 76 E HA 0.140 4.602 4.350 0.133 -0.032 0.230 76 E C 0.864 177.619 176.600 0.258 0.000 1.162 76 E CA 0.728 57.247 56.400 0.198 0.000 0.976 76 E CB 1.252 31.062 29.700 0.184 0.000 3.084 76 E HN -0.504 8.064 8.360 0.280 -0.040 0.569 77 A N -0.506 122.532 122.820 0.363 0.000 1.985 77 A HA -0.307 4.123 4.320 0.184 0.000 0.223 77 A C 1.036 178.648 177.584 0.047 0.000 1.189 77 A CA 2.829 54.974 52.037 0.180 0.000 0.658 77 A CB -0.736 18.306 19.000 0.070 0.000 0.820 77 A HN 0.376 8.818 8.150 0.486 0.000 0.464 78 D N -4.317 116.118 120.400 0.059 0.000 2.488 78 D HA -0.208 4.510 4.640 0.131 0.000 0.260 78 D C -1.451 174.912 176.300 0.103 0.000 1.273 78 D CA -0.010 54.051 54.000 0.101 0.000 0.912 78 D CB -2.064 38.844 40.800 0.180 0.000 0.982 78 D HN 0.325 8.814 8.370 0.250 0.031 0.492 79 N N -3.821 114.933 118.700 0.091 0.000 3.354 79 N HA -0.081 4.698 4.740 0.064 0.000 0.196 79 N C -1.287 174.275 175.510 0.086 0.000 1.486 79 N CA 0.230 53.330 53.050 0.083 0.000 0.768 79 N CB 0.174 38.718 38.487 0.094 0.000 1.625 79 N HN -0.319 7.932 8.380 0.098 0.188 0.636 80 G N -0.023 108.811 108.800 0.058 0.000 3.988 80 G HA2 -0.001 3.993 3.960 0.057 0.000 0.195 80 G HA3 -0.001 3.989 3.960 0.049 0.000 0.195 80 G C -0.751 174.155 174.900 0.010 0.000 1.060 80 G CA 0.054 45.181 45.100 0.045 0.000 0.847 80 G HN -0.369 7.946 8.290 0.042 0.000 0.515 81 L N -4.333 116.893 121.223 0.005 0.000 1.400 81 L HA -0.325 4.003 4.340 -0.019 0.000 0.378 81 L C -1.163 175.689 176.870 -0.029 0.000 1.106 81 L CA -0.010 54.821 54.840 -0.014 0.000 1.184 81 L CB -0.778 41.275 42.059 -0.010 0.000 0.097 81 L HN -0.552 7.687 8.230 0.015 0.000 0.332 82 R N 0.826 121.303 120.500 -0.038 0.000 2.784 82 R HA -0.189 4.115 4.340 -0.060 0.000 0.266 82 R C -1.112 175.153 176.300 -0.058 0.000 1.044 82 R CA 0.356 56.424 56.100 -0.053 0.000 1.151 82 R CB 0.232 30.500 30.300 -0.053 0.000 1.037 82 R HN -0.054 8.195 8.270 -0.034 0.000 0.478 83 N N 1.537 120.194 118.700 -0.073 0.000 3.362 83 N HA 0.004 4.702 4.740 -0.070 0.000 0.374 83 N C -2.111 173.343 175.510 -0.093 0.000 1.345 83 N CA 0.491 53.494 53.050 -0.079 0.000 0.853 83 N CB 0.247 38.684 38.487 -0.083 0.000 2.257 83 N HN 0.339 8.670 8.380 -0.081 0.000 0.422 84 T N -0.381 114.113 114.554 -0.100 0.000 2.770 84 T HA 0.169 4.452 4.350 -0.111 0.000 0.323 84 T C -1.508 173.125 174.700 -0.113 0.000 1.683 84 T CA -0.126 61.913 62.100 -0.102 0.000 1.024 84 T CB 2.798 71.616 68.868 -0.083 0.000 1.557 84 T HN 0.013 8.192 8.240 -0.101 0.000 0.494 85 R N 4.710 125.142 120.500 -0.114 0.000 3.563 85 R HA -0.364 3.811 4.340 -0.162 0.069 0.297 85 R C -0.691 175.536 176.300 -0.121 0.000 0.645 85 R CA 1.260 57.283 56.100 -0.128 0.000 1.048 85 R CB -1.909 28.328 30.300 -0.105 0.000 0.914 85 R HN 0.611 8.820 8.270 -0.102 0.000 0.358 86 G N 2.954 111.665 108.800 -0.148 0.000 3.609 86 G HA2 -0.165 3.704 3.960 -0.152 0.000 0.219 86 G HA3 -0.165 3.714 3.960 -0.135 0.000 0.219 86 G C -0.950 173.831 174.900 -0.198 0.000 0.951 86 G CA -0.161 44.845 45.100 -0.155 0.000 0.867 86 G HN 0.275 8.465 8.290 -0.166 0.000 0.478 87 T N 1.644 116.078 114.554 -0.200 0.000 2.897 87 T HA 0.133 4.480 4.350 -0.261 -0.154 0.294 87 T C -0.829 173.678 174.700 -0.321 0.000 1.004 87 T CA -0.237 61.717 62.100 -0.244 0.000 1.106 87 T CB 1.506 70.257 68.868 -0.195 0.000 0.949 87 T HN -0.361 7.775 8.240 -0.174 0.000 0.520 88 I N 1.943 122.248 120.570 -0.443 0.000 2.664 88 I HA 0.518 4.480 4.170 -0.604 -0.155 0.308 88 I C -2.110 173.623 176.117 -0.640 0.000 0.984 88 I CA -2.027 58.904 61.300 -0.616 0.000 1.213 88 I CB 3.192 40.755 38.000 -0.729 0.000 1.379 88 I HN 0.182 8.035 8.210 -0.435 0.095 0.501 89 A N 3.674 125.989 122.820 -0.843 0.000 2.577 89 A HA 0.396 4.586 4.320 -0.238 -0.013 0.297 89 A C -2.248 174.871 177.584 -0.776 0.000 1.060 89 A CA -0.433 51.222 52.037 -0.636 0.000 0.697 89 A CB 2.957 21.709 19.000 -0.413 0.000 1.281 89 A HN -0.036 7.473 8.150 -1.067 0.000 0.402 90 M N 1.680 121.260 119.600 -0.035 0.000 2.233 90 M HA 0.066 4.786 4.480 0.189 -0.127 0.350 90 M C 0.442 176.987 176.300 0.408 0.000 1.176 90 M CA 0.891 56.292 55.300 0.168 0.000 1.150 90 M CB 0.817 33.524 32.600 0.179 0.000 1.530 90 M HN 0.080 8.494 8.290 0.140 -0.040 0.459 91 A N 3.840 126.961 122.820 0.502 0.000 3.289 91 A HA -0.226 4.588 4.320 0.824 0.000 0.157 91 A C -0.779 176.997 177.584 0.319 0.000 1.293 91 A CA 2.658 55.023 52.037 0.546 0.000 0.896 91 A CB 0.243 19.476 19.000 0.388 0.000 0.998 91 A HN 0.225 8.610 8.150 0.391 0.000 0.519 92 R N -5.597 115.015 120.500 0.186 0.000 4.791 92 R HA 0.017 4.397 4.340 0.067 0.000 0.211 92 R C -2.321 174.009 176.300 0.051 0.000 0.887 92 R CA -0.253 55.894 56.100 0.078 0.000 0.581 92 R CB -0.000 30.303 30.300 0.005 0.000 2.042 92 R HN 0.110 8.498 8.270 0.197 0.000 0.353 93 T N -4.863 109.697 114.554 0.009 0.000 3.013 93 T HA 0.024 4.400 4.350 0.045 0.000 0.359 93 T C -0.555 174.134 174.700 -0.018 0.000 1.845 93 T CA -0.528 61.581 62.100 0.014 0.000 1.075 93 T CB 1.613 70.490 68.868 0.015 0.000 1.727 93 T HN -0.404 7.820 8.240 -0.026 0.000 0.503 94 A N 1.965 124.785 122.820 -0.002 0.000 1.870 94 A HA -0.347 3.961 4.320 -0.020 0.000 0.219 94 A C 0.995 178.556 177.584 -0.037 0.000 1.224 94 A CA 2.491 54.519 52.037 -0.015 0.000 0.650 94 A CB -0.750 18.249 19.000 -0.001 0.000 0.836 94 A HN 0.363 8.526 8.150 0.022 0.000 0.454 95 D N -2.270 118.111 120.400 -0.032 0.000 2.242 95 D HA -0.211 4.406 4.640 -0.038 0.000 0.193 95 D C 0.962 177.216 176.300 -0.077 0.000 1.005 95 D CA 2.136 56.110 54.000 -0.044 0.000 0.856 95 D CB 0.049 40.828 40.800 -0.035 0.000 1.001 95 D HN 0.362 8.722 8.370 -0.016 0.000 0.452 96 K N -6.325 114.017 120.400 -0.096 0.000 8.065 96 K HA -0.118 4.079 4.320 -0.205 0.000 0.189 96 K C -2.225 174.281 176.600 -0.156 0.000 1.606 96 K CA 0.495 56.683 56.287 -0.165 0.000 0.930 96 K CB 0.133 32.527 32.500 -0.177 0.000 0.388 96 K HN -0.380 7.827 8.250 -0.071 0.000 0.417 97 D N 2.115 122.434 120.400 -0.135 0.000 2.356 97 D HA -0.044 4.532 4.640 -0.107 0.000 0.272 97 D C -0.075 176.190 176.300 -0.058 0.000 1.337 97 D CA 1.276 55.218 54.000 -0.095 0.000 0.970 97 D CB -1.160 39.596 40.800 -0.073 0.000 1.092 97 D HN 0.075 8.367 8.370 -0.130 0.000 0.516 98 S N 3.356 119.028 115.700 -0.046 0.000 5.911 98 S HA -0.040 4.419 4.470 -0.018 0.000 0.134 98 S C -1.210 173.381 174.600 -0.015 0.000 1.400 98 S CA 0.763 58.949 58.200 -0.023 0.000 1.004 98 S CB 0.886 64.076 63.200 -0.018 0.000 1.903 98 S HN -0.441 8.017 8.310 -0.055 -0.181 0.620 99 A N 3.151 125.970 122.820 -0.001 0.000 1.978 99 A HA -0.238 4.100 4.320 0.030 0.000 0.260 99 A C -0.028 177.538 177.584 -0.029 0.000 1.340 99 A CA 1.018 53.061 52.037 0.010 0.000 0.740 99 A CB -1.408 17.612 19.000 0.033 0.000 1.189 99 A HN 0.119 8.270 8.150 0.001 0.000 0.299 100 T N -4.707 109.825 114.554 -0.037 0.000 2.851 100 T HA -0.189 4.267 4.350 -0.050 -0.136 0.262 100 T C -0.549 174.016 174.700 -0.225 0.000 1.043 100 T CA 1.415 63.472 62.100 -0.071 0.000 1.140 100 T CB 1.204 70.061 68.868 -0.018 0.000 0.872 100 T HN 0.199 8.432 8.240 -0.011 0.000 0.446 101 S N -1.172 114.393 115.700 -0.226 0.000 2.277 101 S HA 0.104 4.272 4.470 -0.504 0.000 0.230 101 S C -2.310 172.206 174.600 -0.141 0.000 0.893 101 S CA -0.480 57.468 58.200 -0.421 0.000 1.044 101 S CB 0.338 63.048 63.200 -0.815 0.000 1.252 101 S HN -0.646 7.604 8.310 -0.100 0.000 0.393 102 Q N 5.450 125.211 119.800 -0.064 0.000 3.100 102 Q HA 0.308 4.942 4.340 0.247 -0.145 0.191 102 Q C -2.586 173.596 176.000 0.303 0.000 0.971 102 Q CA 0.309 56.213 55.803 0.169 0.000 1.209 102 Q CB 2.591 31.441 28.738 0.186 0.000 1.803 102 Q HN -0.055 8.130 8.270 -0.143 0.000 0.586 103 F N 1.980 122.013 119.950 0.139 0.000 2.706 103 F HA 0.804 5.436 4.527 0.016 -0.095 0.328 103 F C -2.349 173.494 175.800 0.071 0.000 1.123 103 F CA -3.591 54.432 58.000 0.039 0.000 0.978 103 F CB 3.474 42.471 39.000 -0.005 0.000 1.404 103 F HN -0.207 8.596 8.300 0.840 0.000 0.497 104 F N -6.339 113.481 119.950 -0.216 0.000 2.615 104 F HA 0.434 4.929 4.527 -0.459 -0.243 0.312 104 F C -2.088 173.436 175.800 -0.459 0.000 1.119 104 F CA -1.622 56.163 58.000 -0.358 0.000 0.979 104 F CB 2.344 41.246 39.000 -0.164 0.000 1.266 104 F HN -0.077 7.723 8.300 -0.833 0.000 0.444 105 I N 3.028 123.395 120.570 -0.339 0.000 2.304 105 I HA 0.059 3.968 4.170 -0.434 0.000 0.291 105 I C -0.999 175.014 176.117 -0.174 0.000 1.018 105 I CA -0.773 60.314 61.300 -0.354 0.000 1.260 105 I CB 0.330 38.074 38.000 -0.427 0.000 1.390 105 I HN 1.279 9.045 8.210 -0.346 0.237 0.475 106 N N 8.076 126.680 118.700 -0.160 0.000 2.290 106 N HA -0.076 4.528 4.740 -0.227 0.000 0.269 106 N C -0.144 175.242 175.510 -0.205 0.000 1.295 106 N CA 0.232 53.164 53.050 -0.196 0.000 0.932 106 N CB 0.709 39.076 38.487 -0.200 0.000 1.128 106 N HN -0.251 7.999 8.380 -0.217 0.000 0.532 107 V N -8.153 111.625 119.914 -0.226 0.000 3.184 107 V HA 0.135 4.173 4.120 -0.136 0.000 0.214 107 V C -1.282 174.735 176.094 -0.129 0.000 1.570 107 V CA 0.198 62.407 62.300 -0.151 0.000 1.160 107 V CB 1.540 33.300 31.823 -0.105 0.000 1.098 107 V HN -0.228 7.767 8.190 -0.325 0.000 0.483 108 A N 1.583 124.305 122.820 -0.163 0.000 2.293 108 A HA 0.123 4.435 4.320 -0.013 0.000 0.302 108 A C -0.618 176.930 177.584 -0.060 0.000 1.119 108 A CA -0.807 51.197 52.037 -0.055 0.000 0.823 108 A CB 1.919 20.974 19.000 0.092 0.000 1.097 108 A HN -0.567 7.412 8.150 -0.285 0.000 0.491 109 D N 0.945 121.352 120.400 0.012 0.000 2.536 109 D HA -0.157 4.443 4.640 -0.067 0.000 0.260 109 D C -0.884 175.437 176.300 0.036 0.000 1.270 109 D CA 1.146 55.141 54.000 -0.009 0.000 0.934 109 D CB -0.120 40.688 40.800 0.013 0.000 1.129 109 D HN -0.014 8.377 8.370 0.036 0.000 0.533 110 N N 4.410 123.058 118.700 -0.087 0.000 2.063 110 N HA -0.064 4.888 4.740 0.353 0.000 0.238 110 N C 0.861 176.046 175.510 -0.541 0.000 1.094 110 N CA 0.496 53.511 53.050 -0.057 0.000 1.128 110 N CB 1.028 39.494 38.487 -0.035 0.000 1.498 110 N HN -0.133 8.175 8.380 -0.120 0.000 0.563 111 A N -1.180 121.466 122.820 -0.290 0.000 2.624 111 A HA -0.353 4.197 4.320 -0.163 -0.328 0.235 111 A C 1.525 178.979 177.584 -0.216 0.000 0.588 111 A CA 2.180 54.035 52.037 -0.303 0.000 1.172 111 A CB -2.548 16.198 19.000 -0.425 0.000 1.370 111 A HN 0.471 8.539 8.150 -0.138 0.000 0.695 112 F N -1.660 118.326 119.950 0.059 0.000 2.063 112 F HA -0.418 4.144 4.527 0.057 0.000 0.297 112 F C 0.780 176.637 175.800 0.094 0.000 1.099 112 F CA 3.541 61.585 58.000 0.074 0.000 1.220 112 F CB -0.870 38.186 39.000 0.094 0.000 0.972 112 F HN -0.113 7.287 8.300 -1.245 0.153 0.487 113 L N -6.160 115.241 121.223 0.297 0.000 2.261 113 L HA -0.235 4.295 4.340 0.317 0.000 0.216 113 L C -0.543 176.437 176.870 0.183 0.000 1.114 113 L CA 0.508 55.517 54.840 0.282 0.000 0.777 113 L CB -1.094 41.169 42.059 0.339 0.000 0.910 113 L HN -0.473 7.947 8.230 0.323 0.004 0.440 114 D N -2.222 118.238 120.400 0.099 0.000 2.899 114 D HA -0.331 4.332 4.640 0.038 0.000 0.254 114 D C -0.688 175.631 176.300 0.032 0.000 1.320 114 D CA 0.861 54.882 54.000 0.036 0.000 0.929 114 D CB -0.663 40.123 40.800 -0.024 0.000 1.148 114 D HN -0.229 7.985 8.370 0.078 0.203 0.571 115 H N 5.732 124.735 119.070 -0.112 0.000 3.238 115 H HA -0.343 4.109 4.556 -0.174 0.000 0.250 115 H C -0.346 174.898 175.328 -0.139 0.000 0.826 115 H CA 1.241 57.154 56.048 -0.224 0.000 1.409 115 H CB -0.647 28.779 29.762 -0.560 0.000 1.458 115 H HN 0.124 8.445 8.280 0.069 0.000 0.514 116 G N 7.568 116.288 108.800 -0.133 0.000 4.314 116 G HA2 0.004 3.762 3.960 -0.336 0.000 0.249 116 G HA3 0.004 3.865 3.960 -0.166 0.000 0.249 116 G C -1.806 173.079 174.900 -0.025 0.000 3.443 116 G CA 0.230 45.220 45.100 -0.184 0.000 0.602 116 G HN 0.246 8.585 8.290 0.081 0.000 0.241 117 Q N -2.378 117.450 119.800 0.046 0.000 3.112 117 Q HA -0.034 4.335 4.340 0.048 0.000 0.320 117 Q C -1.374 174.696 176.000 0.117 0.000 0.871 117 Q CA -0.416 55.430 55.803 0.072 0.000 0.857 117 Q CB 1.278 30.059 28.738 0.071 0.000 1.577 117 Q HN -0.128 8.194 8.270 0.085 0.000 0.521 118 R N 1.650 122.205 120.500 0.091 0.000 3.955 118 R HA -0.176 4.224 4.340 0.099 0.000 0.170 118 R C -0.775 175.587 176.300 0.103 0.000 1.821 118 R CA 1.115 57.269 56.100 0.091 0.000 1.329 118 R CB -1.526 28.812 30.300 0.063 0.000 1.345 118 R HN 0.224 8.536 8.270 0.071 0.000 0.763 119 D N -0.253 120.236 120.400 0.148 0.000 2.926 119 D HA -0.023 4.689 4.640 0.120 0.000 0.272 119 D C -2.205 174.242 176.300 0.245 0.000 1.172 119 D CA -0.339 53.754 54.000 0.155 0.000 0.731 119 D CB 1.209 42.087 40.800 0.130 0.000 1.282 119 D HN 0.318 8.738 8.370 0.182 0.059 0.430 120 F N -0.230 119.703 119.950 -0.029 0.000 2.701 120 F HA 0.104 4.587 4.527 -0.074 0.000 0.310 120 F C -1.546 174.162 175.800 -0.154 0.000 0.975 120 F CA 0.496 58.424 58.000 -0.119 0.000 1.118 120 F CB 1.128 39.971 39.000 -0.262 0.000 1.399 120 F HN 0.165 8.558 8.300 0.156 0.000 0.662 121 G N 3.468 112.485 108.800 0.360 0.000 3.302 121 G HA2 0.093 3.979 3.960 -0.123 0.000 0.137 121 G HA3 0.093 3.780 3.960 -0.454 0.000 0.137 121 G C -1.741 173.154 174.900 -0.009 0.000 1.353 121 G CA 0.649 45.691 45.100 -0.097 0.000 0.965 121 G HN 0.331 8.877 8.290 0.427 0.000 0.564 122 Y N 2.991 123.456 120.300 0.275 0.000 2.436 122 Y HA 0.011 5.026 4.550 0.348 -0.257 0.336 122 Y C 0.033 176.119 175.900 0.311 0.000 1.049 122 Y CA -0.744 57.549 58.100 0.322 0.000 1.294 122 Y CB -1.074 37.582 38.460 0.327 0.000 1.179 122 Y HN -0.530 7.535 8.280 -0.358 0.000 0.520 123 A N 6.171 129.244 122.820 0.421 0.000 2.311 123 A HA 0.044 4.619 4.320 0.273 -0.091 0.272 123 A C -1.739 175.967 177.584 0.203 0.000 1.438 123 A CA 0.020 52.228 52.037 0.285 0.000 0.819 123 A CB 1.018 20.160 19.000 0.235 0.000 1.336 123 A HN 0.747 9.088 8.150 0.461 0.085 0.528 124 V N -4.518 115.495 119.914 0.166 0.000 2.946 124 V HA 0.099 4.301 4.120 -0.094 -0.138 0.258 124 V C -1.526 174.689 176.094 0.203 0.000 1.726 124 V CA -0.271 62.067 62.300 0.063 0.000 0.940 124 V CB 2.529 34.370 31.823 0.030 0.000 1.309 124 V HN -0.116 8.210 8.190 0.226 0.000 0.458 125 F N -2.347 117.540 119.950 -0.105 0.000 2.762 125 F HA 0.435 5.145 4.527 -0.044 -0.210 0.318 125 F C -2.056 173.684 175.800 -0.100 0.000 1.249 125 F CA -0.210 57.744 58.000 -0.078 0.000 0.919 125 F CB 1.015 39.976 39.000 -0.065 0.000 1.512 125 F HN 0.463 8.427 8.300 -0.377 0.110 0.492 126 G N -0.317 108.087 108.800 -0.660 0.000 2.793 126 G HA2 0.347 4.096 3.960 -0.383 0.000 0.248 126 G HA3 0.347 3.801 3.960 -0.787 0.034 0.248 126 G C -2.520 172.154 174.900 -0.378 0.000 1.198 126 G CA -0.066 44.692 45.100 -0.570 0.000 0.865 126 G HN -0.408 7.552 8.290 -0.551 0.000 0.534 127 K N -3.822 116.354 120.400 -0.373 0.000 2.614 127 K HA 0.143 4.356 4.320 -0.275 -0.058 0.292 127 K C -2.167 174.253 176.600 -0.300 0.000 0.786 127 K CA -0.082 56.029 56.287 -0.294 0.000 0.624 127 K CB 2.534 34.894 32.500 -0.233 0.000 1.281 127 K HN -0.224 7.757 8.250 -0.449 0.000 0.356 128 V N -0.628 119.131 119.914 -0.259 0.000 2.739 128 V HA 0.225 4.351 4.120 -0.258 -0.161 0.293 128 V C -1.075 174.900 176.094 -0.200 0.000 1.199 128 V CA -0.515 61.645 62.300 -0.233 0.000 0.931 128 V CB 1.057 32.765 31.823 -0.192 0.000 1.052 128 V HN 0.315 8.368 8.190 -0.228 0.000 0.441 129 V N 7.137 126.918 119.914 -0.222 0.000 2.300 129 V HA -0.062 3.980 4.120 -0.129 0.000 0.233 129 V C 0.416 176.462 176.094 -0.079 0.000 1.052 129 V CA 1.780 63.991 62.300 -0.149 0.000 1.026 129 V CB 0.250 31.982 31.823 -0.152 0.000 0.661 129 V HN 0.290 8.317 8.190 -0.271 0.000 0.470 130 K N 0.027 120.393 120.400 -0.057 0.000 2.530 130 K HA 0.112 4.420 4.320 -0.020 0.000 0.218 130 K C 1.529 178.113 176.600 -0.028 0.000 1.064 130 K CA 0.565 56.837 56.287 -0.025 0.000 1.084 130 K CB 1.151 33.651 32.500 -0.001 0.000 1.392 130 K HN -0.163 8.046 8.250 -0.067 0.000 0.465 131 G N 1.198 109.989 108.800 -0.016 0.000 3.100 131 G HA2 -0.085 3.873 3.960 -0.003 0.000 0.246 131 G HA3 -0.085 3.878 3.960 0.006 0.000 0.246 131 G C 0.112 175.002 174.900 -0.017 0.000 0.898 131 G CA 0.229 45.325 45.100 -0.006 0.000 1.934 131 G HN 0.354 8.639 8.290 -0.008 0.000 0.600 132 M N 2.835 122.415 119.600 -0.033 0.000 2.086 132 M HA -0.331 4.115 4.480 -0.056 0.000 0.261 132 M C 1.018 177.305 176.300 -0.023 0.000 1.067 132 M CA 2.246 57.521 55.300 -0.042 0.000 1.116 132 M CB -0.004 32.566 32.600 -0.051 0.000 1.348 132 M HN 0.803 8.952 8.290 -0.033 0.121 0.407 133 D N -2.727 117.665 120.400 -0.013 0.000 2.160 133 D HA -0.369 4.457 4.640 -0.005 -0.189 0.189 133 D C 1.880 178.183 176.300 0.006 0.000 1.003 133 D CA 3.249 57.247 54.000 -0.003 0.000 0.846 133 D CB -1.012 39.787 40.800 -0.001 0.000 0.949 133 D HN 0.170 8.530 8.370 -0.016 0.000 0.446 134 V N 0.664 120.585 119.914 0.012 0.000 2.236 134 V HA -0.523 3.613 4.120 0.027 0.000 0.255 134 V C 1.616 177.733 176.094 0.037 0.000 1.068 134 V CA 4.200 66.516 62.300 0.028 0.000 1.044 134 V CB -0.150 31.695 31.823 0.036 0.000 0.653 134 V HN -0.340 7.854 8.190 0.007 0.000 0.448 135 A N -1.067 121.771 122.820 0.029 0.000 1.884 135 A HA -0.524 3.833 4.320 0.061 0.000 0.219 135 A C 1.755 179.351 177.584 0.019 0.000 1.197 135 A CA 3.423 55.474 52.037 0.023 0.000 0.637 135 A CB -0.983 18.000 19.000 -0.028 0.000 0.827 135 A HN -0.426 7.733 8.150 0.016 0.000 0.450 136 D N -0.643 119.760 120.400 0.006 0.000 2.120 136 D HA -0.309 4.334 4.640 0.006 0.000 0.191 136 D C 2.641 178.952 176.300 0.019 0.000 0.994 136 D CA 2.757 56.762 54.000 0.008 0.000 0.838 136 D CB -0.565 40.237 40.800 0.003 0.000 0.976 136 D HN 0.074 8.257 8.370 -0.002 0.185 0.447 137 K N -0.405 120.006 120.400 0.019 0.000 2.077 137 K HA -0.407 3.924 4.320 0.017 0.000 0.213 137 K C 2.548 179.165 176.600 0.029 0.000 1.051 137 K CA 3.026 59.326 56.287 0.021 0.000 0.929 137 K CB -0.090 32.421 32.500 0.020 0.000 0.715 137 K HN -0.091 8.060 8.250 0.015 0.108 0.451 138 I N -2.010 118.586 120.570 0.043 0.000 2.091 138 I HA -0.566 3.636 4.170 0.054 0.000 0.239 138 I C 1.812 177.960 176.117 0.052 0.000 1.061 138 I CA 3.783 65.119 61.300 0.060 0.000 1.317 138 I CB -0.011 38.052 38.000 0.104 0.000 1.031 138 I HN 0.262 8.311 8.210 0.043 0.187 0.401 139 S N -3.788 111.939 115.700 0.046 0.000 2.641 139 S HA -0.329 4.168 4.470 0.045 0.000 0.239 139 S C 0.893 175.511 174.600 0.030 0.000 0.972 139 S CA 1.626 59.848 58.200 0.038 0.000 0.954 139 S CB -0.413 62.804 63.200 0.028 0.000 0.767 139 S HN 0.426 8.589 8.310 0.044 0.174 0.539 140 Q N -0.377 119.439 119.800 0.026 0.000 2.274 140 Q HA 0.078 4.429 4.340 0.018 0.000 0.198 140 Q C 0.834 176.843 176.000 0.015 0.000 0.955 140 Q CA -0.196 55.618 55.803 0.019 0.000 0.859 140 Q CB 0.623 29.370 28.738 0.015 0.000 0.956 140 Q HN -0.454 7.549 8.270 0.029 0.284 0.516 141 V N 0.285 120.208 119.914 0.014 0.000 2.583 141 V HA -0.142 3.979 4.120 0.002 0.000 0.302 141 V C -1.181 174.914 176.094 0.001 0.000 1.033 141 V CA -1.694 60.610 62.300 0.005 0.000 1.194 141 V CB -1.458 30.367 31.823 0.005 0.000 0.879 141 V HN -0.783 7.419 8.190 0.019 0.000 0.482 142 P HA -0.098 4.323 4.420 0.002 0.000 0.274 142 P C -0.679 176.603 177.300 -0.029 0.000 1.248 142 P CA 0.850 63.943 63.100 -0.010 0.000 0.827 142 P CB 0.416 32.107 31.700 -0.015 0.000 0.972 143 T N -5.102 109.434 114.554 -0.030 0.000 2.637 143 T HA 0.057 4.391 4.350 -0.185 -0.095 0.266 143 T C -1.691 173.005 174.700 -0.006 0.000 1.251 143 T CA -0.378 61.681 62.100 -0.069 0.000 1.131 143 T CB 1.656 70.540 68.868 0.027 0.000 1.841 143 T HN -0.060 8.177 8.240 -0.006 0.000 0.437 144 H N -3.656 115.426 119.070 0.020 0.000 2.988 144 H HA 0.050 4.613 4.556 0.011 0.000 0.284 144 H C -2.717 172.622 175.328 0.018 0.000 1.284 144 H CA -1.511 54.546 56.048 0.015 0.000 1.431 144 H CB 2.088 31.857 29.762 0.012 0.000 1.954 144 H HN -0.097 8.298 8.280 0.192 0.000 0.509 145 D N 1.550 122.006 120.400 0.093 0.000 2.434 145 D HA -0.093 4.647 4.640 0.028 -0.083 0.252 145 D C 0.136 176.314 176.300 -0.202 0.000 1.185 145 D CA 0.394 54.382 54.000 -0.019 0.000 0.886 145 D CB 0.024 40.811 40.800 -0.022 0.000 1.148 145 D HN 0.096 8.526 8.370 0.099 0.000 0.483 146 V N 6.158 125.971 119.914 -0.169 0.000 2.249 146 V HA -0.149 3.624 4.120 -0.579 0.000 0.239 146 V C 0.697 176.680 176.094 -0.185 0.000 1.038 146 V CA 1.284 63.426 62.300 -0.264 0.000 1.005 146 V CB 0.187 31.965 31.823 -0.075 0.000 0.646 146 V HN -0.053 8.113 8.190 -0.041 0.000 0.455 147 G N -2.844 105.889 108.800 -0.113 0.000 3.768 147 G HA2 0.096 3.999 3.960 -0.096 0.000 0.109 147 G HA3 0.096 3.996 3.960 -0.100 0.000 0.109 147 G C -1.847 172.987 174.900 -0.111 0.000 1.126 147 G CA 0.622 45.660 45.100 -0.103 0.000 1.143 147 G HN -0.479 7.762 8.290 -0.081 0.000 0.407 148 P HA -0.088 4.194 4.420 -0.230 0.000 0.208 148 P C -0.361 176.768 177.300 -0.284 0.000 1.203 148 P CA 0.743 63.673 63.100 -0.282 0.000 0.920 148 P CB 0.332 31.782 31.700 -0.417 0.000 0.769 149 Y N -0.513 119.739 120.300 -0.080 0.000 2.624 149 Y HA -0.028 4.490 4.550 -0.054 0.000 0.354 149 Y C -0.855 175.017 175.900 -0.047 0.000 1.051 149 Y CA -1.185 56.871 58.100 -0.073 0.000 1.377 149 Y CB -1.312 37.072 38.460 -0.126 0.000 1.168 149 Y HN -0.186 7.922 8.280 -0.286 0.000 0.525 150 Q N 4.192 124.051 119.800 0.099 0.000 2.337 150 Q HA -0.181 4.389 4.340 0.035 -0.208 0.270 150 Q C -0.513 175.537 176.000 0.084 0.000 1.002 150 Q CA 0.808 56.647 55.803 0.060 0.000 0.888 150 Q CB 0.728 29.484 28.738 0.029 0.000 1.222 150 Q HN 0.034 8.363 8.270 0.097 0.000 0.400 151 N N -1.933 116.819 118.700 0.088 0.000 2.468 151 N HA -0.445 4.359 4.740 0.107 0.000 0.274 151 N C -2.199 173.390 175.510 0.132 0.000 1.380 151 N CA 0.647 53.758 53.050 0.100 0.000 0.782 151 N CB -0.193 38.335 38.487 0.068 0.000 0.898 151 N HN 0.326 8.753 8.380 0.078 0.000 0.496 152 V N 0.096 120.119 119.914 0.182 0.000 2.752 152 V HA 0.300 4.671 4.120 0.146 -0.164 0.302 152 V C -2.054 174.115 176.094 0.126 0.000 1.133 152 V CA -3.155 59.255 62.300 0.182 0.000 0.919 152 V CB 4.073 36.025 31.823 0.216 0.000 1.026 152 V HN -0.235 8.088 8.190 0.222 0.000 0.429 153 P HA 0.217 4.602 4.420 -0.058 0.000 0.263 153 P C 0.143 177.351 177.300 -0.153 0.000 1.247 153 P CA -0.188 62.888 63.100 -0.040 0.000 0.876 153 P CB -0.007 31.700 31.700 0.012 0.000 0.928 154 S N 5.419 120.867 115.700 -0.420 0.000 2.380 154 S HA -0.364 3.598 4.470 -0.847 0.000 0.229 154 S C 0.206 174.677 174.600 -0.215 0.000 1.050 154 S CA 2.964 60.802 58.200 -0.603 0.000 1.100 154 S CB -0.145 62.661 63.200 -0.657 0.000 0.984 154 S HN 0.107 8.177 8.310 -0.400 0.000 0.434 155 K N 1.652 121.965 120.400 -0.146 0.000 2.127 155 K HA 0.205 4.491 4.320 -0.057 0.000 0.261 155 K C -2.449 174.122 176.600 -0.048 0.000 1.129 155 K CA -1.452 54.792 56.287 -0.072 0.000 0.993 155 K CB -0.180 32.287 32.500 -0.055 0.000 1.410 155 K HN -0.053 8.096 8.250 -0.168 0.000 0.380 156 P HA -0.105 4.416 4.420 -0.009 -0.106 0.268 156 P C 0.233 177.523 177.300 -0.017 0.000 1.205 156 P CA -0.427 62.663 63.100 -0.017 0.000 0.771 156 P CB 0.452 32.146 31.700 -0.011 0.000 0.858 157 V N 2.775 122.684 119.914 -0.008 0.000 3.237 157 V HA -0.147 3.959 4.120 -0.024 0.000 0.305 157 V C -0.534 175.519 176.094 -0.067 0.000 1.096 157 V CA 0.611 62.895 62.300 -0.027 0.000 1.130 157 V CB 0.905 32.727 31.823 -0.000 0.000 1.048 157 V HN 0.283 8.479 8.190 0.011 0.000 0.484 158 V N 1.387 121.244 119.914 -0.095 0.000 2.610 158 V HA 0.204 4.383 4.120 -0.129 -0.136 0.298 158 V C -0.648 175.359 176.094 -0.146 0.000 1.067 158 V CA -1.667 60.566 62.300 -0.112 0.000 0.894 158 V CB 2.584 34.367 31.823 -0.067 0.000 1.015 158 V HN -0.492 7.646 8.190 -0.086 0.000 0.432 159 I N 5.744 126.190 120.570 -0.206 0.000 2.692 159 I HA -0.196 3.826 4.170 -0.246 0.000 0.284 159 I C -0.335 175.736 176.117 -0.077 0.000 1.159 159 I CA 1.562 62.740 61.300 -0.203 0.000 1.423 159 I CB -0.075 37.785 38.000 -0.233 0.000 1.380 159 I HN -0.034 8.048 8.210 -0.213 0.000 0.580 160 L N 4.475 125.672 121.223 -0.044 0.000 2.269 160 L HA 0.108 4.443 4.340 -0.007 0.000 0.200 160 L C 0.334 177.221 176.870 0.029 0.000 1.069 160 L CA 0.819 55.656 54.840 -0.005 0.000 0.804 160 L CB 0.869 42.928 42.059 -0.001 0.000 0.987 160 L HN 0.490 8.578 8.230 -0.062 0.104 0.468 161 S N -4.371 111.358 115.700 0.047 0.000 2.615 161 S HA 0.072 4.602 4.470 0.101 0.000 0.268 161 S C -2.387 172.270 174.600 0.095 0.000 1.146 161 S CA -0.359 57.888 58.200 0.079 0.000 0.818 161 S CB 2.225 65.459 63.200 0.058 0.000 1.111 161 S HN -0.691 7.638 8.310 0.032 0.000 0.465 162 A N 1.152 124.029 122.820 0.094 0.000 2.530 162 A HA 0.857 5.464 4.320 0.043 -0.261 0.279 162 A C -1.361 176.240 177.584 0.027 0.000 1.109 162 A CA -0.643 51.417 52.037 0.038 0.000 0.763 162 A CB 2.076 21.035 19.000 -0.068 0.000 1.257 162 A HN 0.210 8.422 8.150 0.103 0.000 0.424 163 K N 4.621 125.040 120.400 0.032 0.000 2.579 163 K HA 0.484 4.828 4.320 0.039 0.000 0.250 163 K C -1.045 175.581 176.600 0.043 0.000 0.952 163 K CA -2.431 53.879 56.287 0.038 0.000 0.857 163 K CB 1.967 34.492 32.500 0.042 0.000 1.123 163 K HN 0.690 8.848 8.250 0.039 0.115 0.433 164 V N 1.157 121.098 119.914 0.046 0.000 2.614 164 V HA 0.280 4.661 4.120 0.081 -0.212 0.291 164 V C -0.262 175.861 176.094 0.048 0.000 1.049 164 V CA -0.998 61.341 62.300 0.065 0.000 1.038 164 V CB 0.117 31.990 31.823 0.084 0.000 0.980 164 V HN 0.346 8.560 8.190 0.040 0.000 0.481 165 L N 6.713 127.962 121.223 0.043 0.000 2.289 165 L HA 0.482 4.826 4.340 0.007 0.000 0.285 165 L C -1.169 175.693 176.870 -0.012 0.000 1.049 165 L CA -2.642 52.201 54.840 0.005 0.000 0.804 165 L CB 0.060 42.107 42.059 -0.020 0.000 1.195 165 L HN -0.121 8.150 8.230 0.069 0.000 0.428 166 P HA 0.000 4.419 4.420 -0.001 0.000 0.216 166 P CA 0.000 63.090 63.100 -0.016 0.000 0.800 166 P CB 0.000 31.690 31.700 -0.016 0.000 0.726