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 1bla_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAEGEITTLP ALPEDGGSGA FPPGHFKDPK RLYCKNGGFF LRIHPDGRVD DATA SEQUENCE GVREKSDPHI KLQLQAEERG VVSIKGVSAN RYLAMKEDGR LLASKSVTDE DATA SEQUENCE CFFFERLESN NYNTYRSRKY TSWYVALKRT GQYKLGSKTG PGQKAILFLP DATA SEQUENCE MSAKS 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 4.471 4.480 -0.015 0.000 0.227 1 M C 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 A N 3.458 126.266 122.820 -0.021 0.000 2.526 2 A HA -0.063 4.242 4.320 -0.025 0.000 0.267 2 A C -0.059 177.505 177.584 -0.034 0.000 1.095 2 A CA 0.389 52.411 52.037 -0.026 0.000 0.775 2 A CB -0.087 18.898 19.000 -0.025 0.000 1.036 2 A HN -0.303 7.835 8.150 -0.019 0.000 0.510 3 E N 4.533 124.709 120.200 -0.039 0.000 2.398 3 E HA -0.114 4.206 4.350 -0.051 0.000 0.263 3 E C -0.144 176.416 176.600 -0.067 0.000 1.046 3 E CA 0.657 57.026 56.400 -0.052 0.000 0.908 3 E CB 0.658 30.325 29.700 -0.054 0.000 0.963 3 E HN 0.198 8.537 8.360 -0.035 0.000 0.431 4 G N 2.967 111.714 108.800 -0.088 0.000 2.804 4 G HA2 -0.305 3.734 3.960 -0.137 0.000 0.230 4 G HA3 -0.305 3.588 3.960 -0.112 0.000 0.230 4 G C -0.270 174.585 174.900 -0.074 0.000 1.386 4 G CA -0.033 45.004 45.100 -0.106 0.000 0.875 4 G HN 0.164 8.400 8.290 -0.090 0.000 0.557 5 E N 1.160 121.317 120.200 -0.071 0.000 2.332 5 E HA -0.073 4.249 4.350 -0.046 0.000 0.257 5 E C 1.599 178.175 176.600 -0.040 0.000 0.786 5 E CA 1.116 57.486 56.400 -0.050 0.000 1.380 5 E CB 0.431 30.103 29.700 -0.047 0.000 1.300 5 E HN 0.257 8.567 8.360 -0.084 0.000 0.536 6 I N -0.225 120.325 120.570 -0.034 0.000 2.293 6 I HA 0.064 4.220 4.170 -0.025 0.000 0.280 6 I C -1.119 174.982 176.117 -0.027 0.000 1.075 6 I CA -0.602 60.683 61.300 -0.026 0.000 1.702 6 I CB -2.250 35.739 38.000 -0.019 0.000 1.477 6 I HN 0.026 8.216 8.210 -0.033 0.000 0.733 7 T N 0.725 115.259 114.554 -0.034 0.000 0.541 7 T HA -0.371 3.955 4.350 -0.041 0.000 0.774 7 T C -0.793 173.887 174.700 -0.034 0.000 0.992 7 T CA 1.321 63.400 62.100 -0.034 0.000 4.077 7 T CB -0.167 68.685 68.868 -0.026 0.000 2.303 7 T HN -0.124 8.026 8.240 -0.037 0.068 0.398 8 T N -0.352 114.183 114.554 -0.032 0.000 3.624 8 T HA -0.002 4.336 4.350 -0.020 0.000 0.176 8 T C -1.214 173.471 174.700 -0.026 0.000 0.724 8 T CA 0.114 62.197 62.100 -0.027 0.000 0.929 8 T CB 0.754 69.603 68.868 -0.033 0.000 0.915 8 T HN -0.081 8.140 8.240 -0.032 0.000 0.296 9 L N 0.716 121.920 121.223 -0.032 0.000 0.596 9 L HA -0.206 4.113 4.340 -0.035 0.000 0.356 9 L C -2.409 174.444 176.870 -0.028 0.000 1.005 9 L CA -0.672 54.150 54.840 -0.031 0.000 1.223 9 L CB -1.168 40.877 42.059 -0.024 0.000 0.021 9 L HN -0.194 8.013 8.230 -0.039 0.000 0.096 10 P HA -0.097 4.304 4.420 -0.031 0.000 0.264 10 P C -0.958 176.327 177.300 -0.024 0.000 1.193 10 P CA 0.192 63.275 63.100 -0.029 0.000 0.763 10 P CB 0.049 31.733 31.700 -0.027 0.000 0.810 11 A N 5.137 127.943 122.820 -0.024 0.000 2.535 11 A HA 0.246 4.555 4.320 -0.019 0.000 0.296 11 A C -1.996 175.572 177.584 -0.027 0.000 1.248 11 A CA 0.005 52.029 52.037 -0.021 0.000 0.686 11 A CB 1.695 20.685 19.000 -0.016 0.000 1.315 11 A HN 0.224 8.358 8.150 -0.026 0.000 0.460 12 L N -1.360 119.849 121.223 -0.024 0.000 2.367 12 L HA 0.332 4.647 4.340 -0.042 0.000 0.263 12 L C -2.838 174.019 176.870 -0.023 0.000 1.533 12 L CA -0.706 54.115 54.840 -0.031 0.000 0.761 12 L CB 0.723 42.764 42.059 -0.031 0.000 0.943 12 L HN 0.063 8.283 8.230 -0.018 0.000 0.526 13 P HA 0.025 4.449 4.420 0.007 0.000 0.269 13 P C -1.407 175.895 177.300 0.003 0.000 1.209 13 P CA -0.025 63.074 63.100 -0.001 0.000 0.776 13 P CB 0.515 32.220 31.700 0.007 0.000 0.876 14 E N 0.269 120.492 120.200 0.038 0.000 3.439 14 E HA -0.273 4.120 4.350 0.072 0.000 0.149 14 E C -1.104 175.513 176.600 0.028 0.000 1.846 14 E CA 0.434 56.874 56.400 0.067 0.000 0.770 14 E CB -0.358 29.443 29.700 0.169 0.000 1.082 14 E HN 0.054 8.437 8.360 0.038 0.000 0.357 15 D N 0.877 121.291 120.400 0.024 0.000 2.325 15 D HA -0.003 4.637 4.640 -0.000 0.000 0.225 15 D C 0.554 176.868 176.300 0.023 0.000 1.096 15 D CA 0.014 54.022 54.000 0.012 0.000 0.844 15 D CB 0.255 41.059 40.800 0.007 0.000 0.925 15 D HN 0.174 8.560 8.370 0.027 0.000 0.513 16 G N 0.457 109.282 108.800 0.041 0.000 3.458 16 G HA2 0.006 3.986 3.960 0.033 0.000 0.256 16 G HA3 0.006 3.997 3.960 0.052 0.000 0.256 16 G C -0.030 174.903 174.900 0.055 0.000 0.938 16 G CA -0.691 44.436 45.100 0.045 0.000 1.890 16 G HN -0.019 8.209 8.290 0.053 0.094 0.639 17 G N 0.930 109.755 108.800 0.042 0.000 3.717 17 G HA2 0.113 4.115 3.960 0.069 0.000 0.258 17 G HA3 0.113 4.097 3.960 0.041 0.000 0.258 17 G C -0.311 174.613 174.900 0.040 0.000 1.088 17 G CA -0.517 44.612 45.100 0.049 0.000 1.737 17 G HN -0.365 7.875 8.290 0.029 0.068 0.648 18 S N 3.591 119.312 115.700 0.035 0.000 3.513 18 S HA 0.124 4.606 4.470 0.021 0.000 0.209 18 S C -0.469 174.140 174.600 0.015 0.000 1.446 18 S CA -0.427 57.787 58.200 0.023 0.000 1.150 18 S CB -1.489 61.723 63.200 0.019 0.000 1.266 18 S HN -0.372 7.892 8.310 0.041 0.070 0.502 19 G N 1.867 110.676 108.800 0.015 0.000 2.302 19 G HA2 -0.127 3.824 3.960 -0.015 0.000 0.108 19 G HA3 -0.127 3.819 3.960 -0.023 0.000 0.108 19 G C -2.062 172.822 174.900 -0.027 0.000 0.930 19 G CA 1.182 46.275 45.100 -0.013 0.000 1.168 19 G HN -0.369 7.865 8.290 0.027 0.072 0.398 20 A N -0.015 122.765 122.820 -0.066 0.000 1.599 20 A HA 0.130 4.496 4.320 0.077 0.000 0.160 20 A C -2.250 175.369 177.584 0.059 0.000 1.520 20 A CA 0.164 52.126 52.037 -0.126 0.000 2.369 20 A CB 0.315 18.938 19.000 -0.629 0.000 2.516 20 A HN -0.079 8.039 8.150 -0.054 0.000 1.219 21 F N -2.723 117.315 119.950 0.146 0.000 2.946 21 F HA 0.493 5.129 4.527 0.181 0.000 0.375 21 F C -3.057 172.929 175.800 0.309 0.000 1.320 21 F CA -2.759 55.365 58.000 0.207 0.000 1.181 21 F CB -0.651 38.473 39.000 0.207 0.000 2.051 21 F HN -0.361 7.308 8.300 -1.051 0.000 0.622 22 P HA 0.082 4.589 4.420 0.144 0.000 0.271 22 P C -2.239 175.282 177.300 0.368 0.000 1.244 22 P CA -1.048 62.173 63.100 0.202 0.000 0.793 22 P CB -0.779 30.977 31.700 0.094 0.000 0.984 23 P HA -0.116 4.712 4.420 0.680 0.000 0.261 23 P C -0.494 176.911 177.300 0.174 0.000 1.203 23 P CA 0.666 63.982 63.100 0.361 0.000 0.767 23 P CB -0.114 31.698 31.700 0.187 0.000 0.785 24 G N 2.757 111.618 108.800 0.102 0.000 4.470 24 G HA2 -0.087 3.804 3.960 -0.115 0.000 0.220 24 G HA3 -0.087 3.671 3.960 -0.337 0.000 0.220 24 G C -0.974 173.563 174.900 -0.606 0.000 0.780 24 G CA 0.816 45.772 45.100 -0.241 0.000 0.977 24 G HN 0.233 8.705 8.290 0.304 0.000 0.749 25 H N -2.624 116.342 119.070 -0.174 0.000 3.540 25 H HA 0.253 4.706 4.556 -0.172 0.000 0.259 25 H C -0.550 174.506 175.328 -0.454 0.000 1.197 25 H CA -0.415 55.423 56.048 -0.351 0.000 1.136 25 H CB 2.182 31.661 29.762 -0.472 0.000 1.605 25 H HN -0.003 8.162 8.280 -0.191 0.000 0.657 26 F N -1.217 118.826 119.950 0.156 0.000 2.660 26 F HA 0.200 4.805 4.527 0.129 0.000 0.297 26 F C 0.342 176.191 175.800 0.082 0.000 1.132 26 F CA -0.363 57.711 58.000 0.123 0.000 1.372 26 F CB -0.795 38.280 39.000 0.125 0.000 1.003 26 F HN -0.097 8.242 8.300 0.066 0.000 0.524 27 K N -1.816 118.677 120.400 0.155 0.000 2.284 27 K HA 0.048 4.444 4.320 0.127 0.000 0.198 27 K C -0.537 176.111 176.600 0.079 0.000 1.048 27 K CA 0.802 57.154 56.287 0.109 0.000 0.987 27 K CB 0.482 33.021 32.500 0.066 0.000 0.800 27 K HN 0.002 8.204 8.250 0.087 0.100 0.486 28 D N -0.691 119.750 120.400 0.068 0.000 2.269 28 D HA 0.390 5.056 4.640 0.043 0.000 0.244 28 D C -2.202 174.130 176.300 0.054 0.000 0.992 28 D CA -2.561 51.469 54.000 0.050 0.000 0.894 28 D CB 1.746 42.568 40.800 0.038 0.000 1.248 28 D HN -0.626 7.784 8.370 0.066 0.000 0.468 29 P HA -0.070 4.464 4.420 0.045 -0.087 0.272 29 P C -1.150 176.176 177.300 0.045 0.000 1.248 29 P CA -0.103 63.020 63.100 0.038 0.000 0.799 29 P CB 0.796 32.506 31.700 0.017 0.000 0.997 30 K N -2.998 117.432 120.400 0.050 0.000 2.535 30 K HA 0.467 4.958 4.320 0.062 -0.133 0.250 30 K C -0.920 175.733 176.600 0.089 0.000 0.948 30 K CA -0.867 55.459 56.287 0.066 0.000 0.796 30 K CB 3.927 36.469 32.500 0.071 0.000 1.216 30 K HN -0.140 8.135 8.250 0.042 0.000 0.432 31 R N 4.131 124.708 120.500 0.129 0.000 2.234 31 R HA 0.188 4.636 4.340 0.179 0.000 0.324 31 R C -0.772 175.689 176.300 0.269 0.000 1.054 31 R CA -0.989 55.237 56.100 0.210 0.000 0.912 31 R CB 0.876 31.333 30.300 0.262 0.000 1.030 31 R HN -0.136 8.205 8.270 0.119 0.000 0.455 32 L N 4.622 125.997 121.223 0.253 0.000 2.363 32 L HA 0.126 4.645 4.340 0.298 0.000 0.286 32 L C -1.790 175.259 176.870 0.298 0.000 1.106 32 L CA -0.857 54.151 54.840 0.281 0.000 0.859 32 L CB -0.676 41.489 42.059 0.176 0.000 1.223 32 L HN 0.637 8.993 8.230 0.211 0.000 0.446 33 Y N 6.962 127.296 120.300 0.057 0.000 2.341 33 Y HA 0.102 4.149 4.550 -0.838 0.000 0.340 33 Y C -1.610 174.133 175.900 -0.262 0.000 0.997 33 Y CA -1.864 55.986 58.100 -0.418 0.000 1.149 33 Y CB 0.866 39.028 38.460 -0.497 0.000 1.171 33 Y HN -0.172 8.310 8.280 0.336 0.000 0.494 34 C N 9.526 128.231 119.300 -0.992 0.000 2.415 34 C HA 0.037 3.844 4.460 -1.088 0.000 0.369 34 C C 0.384 174.627 174.990 -1.245 0.000 1.279 34 C CA -0.377 58.029 59.018 -1.021 0.000 1.886 34 C CB 2.506 29.843 27.740 -0.673 0.000 2.468 34 C HN 0.853 8.481 8.230 -0.819 0.111 0.553 35 K N 9.160 129.034 120.400 -0.876 0.000 2.365 35 K HA -0.199 3.762 4.320 -0.597 0.000 0.199 35 K C -0.630 175.736 176.600 -0.390 0.000 1.045 35 K CA 1.203 57.154 56.287 -0.560 0.000 0.962 35 K CB -0.130 32.158 32.500 -0.353 0.000 0.759 35 K HN -0.069 7.723 8.250 -0.764 0.000 0.469 36 N N 1.058 119.519 118.700 -0.398 0.000 2.415 36 N HA 0.021 4.656 4.740 -0.175 0.000 0.246 36 N C -0.156 175.318 175.510 -0.060 0.000 1.078 36 N CA 0.659 53.580 53.050 -0.216 0.000 0.942 36 N CB -0.064 38.289 38.487 -0.223 0.000 1.140 36 N HN -0.788 7.233 8.380 -0.527 0.043 0.501 37 G N 2.962 111.768 108.800 0.009 0.000 2.179 37 G HA2 -0.310 3.732 3.960 0.138 0.000 0.260 37 G HA3 -0.310 3.936 3.960 0.477 0.000 0.260 37 G C -0.419 174.450 174.900 -0.052 0.000 0.977 37 G CA -0.065 45.156 45.100 0.201 0.000 0.641 37 G HN 0.117 8.383 8.290 -0.040 0.000 0.533 38 G N -0.308 108.390 108.800 -0.171 0.000 2.269 38 G HA2 -0.388 3.477 3.960 -0.435 0.000 0.237 38 G HA3 -0.388 3.531 3.960 -0.068 0.000 0.237 38 G C -1.145 173.447 174.900 -0.514 0.000 0.761 38 G CA 0.788 45.740 45.100 -0.246 0.000 1.141 38 G HN -0.777 7.232 8.290 -0.179 0.173 0.319 39 F N 0.760 120.553 119.950 -0.262 0.000 2.574 39 F HA 0.197 4.842 4.527 0.196 0.000 0.313 39 F C -1.615 174.105 175.800 -0.132 0.000 1.130 39 F CA -1.272 56.705 58.000 -0.038 0.000 0.936 39 F CB 3.923 42.900 39.000 -0.038 0.000 1.219 39 F HN -0.621 7.373 8.300 -0.511 0.000 0.445 40 F N 1.711 121.845 119.950 0.306 0.000 2.404 40 F HA 0.542 5.432 4.527 0.283 -0.193 0.345 40 F C 0.254 176.171 175.800 0.196 0.000 1.110 40 F CA -1.114 57.040 58.000 0.257 0.000 1.130 40 F CB 1.105 40.232 39.000 0.213 0.000 1.129 40 F HN 0.893 9.571 8.300 0.812 0.109 0.500 41 L N 3.474 124.876 121.223 0.298 0.000 2.514 41 L HA -0.095 4.343 4.340 0.163 0.000 0.280 41 L C -1.323 175.620 176.870 0.122 0.000 1.223 41 L CA 1.030 55.976 54.840 0.177 0.000 0.864 41 L CB 1.021 43.145 42.059 0.109 0.000 1.118 41 L HN 0.173 8.576 8.230 0.289 0.000 0.494 42 R N 4.033 124.549 120.500 0.027 0.000 2.531 42 R HA 0.264 4.587 4.340 -0.028 0.000 0.293 42 R C -1.951 174.224 176.300 -0.208 0.000 1.124 42 R CA -0.766 55.287 56.100 -0.078 0.000 0.945 42 R CB 2.668 32.899 30.300 -0.114 0.000 1.195 42 R HN -0.197 8.084 8.270 0.019 0.000 0.433 43 I N 8.128 128.604 120.570 -0.157 0.000 2.337 43 I HA -0.054 4.036 4.170 -0.133 0.000 0.291 43 I C -0.818 175.195 176.117 -0.172 0.000 1.046 43 I CA -0.085 61.129 61.300 -0.143 0.000 1.324 43 I CB 0.182 38.134 38.000 -0.080 0.000 1.409 43 I HN 0.515 8.669 8.210 -0.093 0.000 0.494 44 H N 8.730 127.782 119.070 -0.030 0.000 2.615 44 H HA 0.288 4.778 4.556 -0.110 0.000 0.363 44 H C 0.173 175.478 175.328 -0.039 0.000 1.148 44 H CA -0.549 55.460 56.048 -0.065 0.000 1.401 44 H CB 0.812 30.530 29.762 -0.073 0.000 1.461 44 H HN -0.215 8.028 8.280 -0.062 0.000 0.588 45 P HA -0.167 4.290 4.420 0.062 0.000 0.219 45 P C -0.524 176.801 177.300 0.042 0.000 1.146 45 P CA 2.084 65.224 63.100 0.066 0.000 0.808 45 P CB 0.211 31.949 31.700 0.062 0.000 0.779 46 D N -6.758 113.667 120.400 0.041 0.000 2.378 46 D HA -0.141 4.502 4.640 0.004 0.000 0.227 46 D C 1.502 177.809 176.300 0.012 0.000 1.012 46 D CA -0.323 53.684 54.000 0.011 0.000 0.905 46 D CB -1.408 39.383 40.800 -0.016 0.000 0.895 46 D HN -0.114 8.265 8.370 0.060 0.027 0.532 47 G N -0.001 108.816 108.800 0.027 0.000 2.336 47 G HA2 -0.445 3.515 3.960 -0.001 0.000 0.233 47 G HA3 -0.445 3.509 3.960 -0.011 0.000 0.233 47 G C -0.071 174.824 174.900 -0.008 0.000 1.053 47 G CA -0.130 44.971 45.100 0.001 0.000 0.625 47 G HN 0.227 8.327 8.290 0.050 0.220 0.511 48 R N 3.140 123.647 120.500 0.011 0.000 2.501 48 R HA -0.238 4.055 4.340 -0.078 0.000 0.319 48 R C -0.751 175.575 176.300 0.042 0.000 0.913 48 R CA 0.116 56.217 56.100 0.002 0.000 1.104 48 R CB -0.678 29.642 30.300 0.033 0.000 0.901 48 R HN -0.441 7.907 8.270 0.018 -0.066 0.407 49 V N 6.523 126.403 119.914 -0.057 0.000 2.465 49 V HA -0.003 4.093 4.120 -0.039 0.000 0.279 49 V C -0.950 175.164 176.094 0.034 0.000 1.045 49 V CA -0.477 61.799 62.300 -0.039 0.000 0.938 49 V CB 0.229 32.001 31.823 -0.085 0.000 0.986 49 V HN 0.455 8.551 8.190 -0.157 0.000 0.467 50 D N 4.381 124.809 120.400 0.046 0.000 2.717 50 D HA 0.089 4.803 4.640 0.123 0.000 0.223 50 D C -1.913 174.430 176.300 0.071 0.000 1.240 50 D CA -1.173 52.887 54.000 0.099 0.000 0.801 50 D CB 3.309 44.212 40.800 0.172 0.000 1.556 50 D HN -0.042 8.313 8.370 -0.025 0.000 0.462 51 G N -2.483 106.369 108.800 0.086 0.000 2.451 51 G HA2 0.628 4.841 3.960 0.179 0.000 0.303 51 G HA3 0.628 4.690 3.960 0.170 0.000 0.303 51 G C -1.628 173.436 174.900 0.273 0.000 1.166 51 G CA -0.892 44.310 45.100 0.170 0.000 0.884 51 G HN -0.165 8.152 8.290 0.044 0.000 0.514 52 V N -5.117 115.043 119.914 0.410 0.000 3.087 52 V HA 0.484 4.895 4.120 0.485 0.000 0.306 52 V C -1.092 175.281 176.094 0.465 0.000 1.187 52 V CA -2.453 60.102 62.300 0.424 0.000 0.999 52 V CB 3.889 35.858 31.823 0.244 0.000 1.049 52 V HN 0.565 8.898 8.190 0.428 0.114 0.431 53 R N 0.148 120.838 120.500 0.317 0.000 2.317 53 R HA 0.032 4.602 4.340 0.383 0.000 0.208 53 R C 0.112 176.456 176.300 0.072 0.000 0.914 53 R CA 0.638 56.852 56.100 0.190 0.000 1.060 53 R CB 0.127 30.416 30.300 -0.018 0.000 1.015 53 R HN 0.465 8.917 8.270 0.304 0.000 0.498 54 E N 0.302 120.536 120.200 0.055 0.000 1.865 54 E HA -0.022 4.296 4.350 -0.053 0.000 0.269 54 E C -0.025 176.479 176.600 -0.160 0.000 1.177 54 E CA -0.395 55.983 56.400 -0.036 0.000 0.932 54 E CB -0.617 29.094 29.700 0.018 0.000 1.066 54 E HN -0.194 8.173 8.360 0.128 0.070 0.405 55 K N 4.619 124.817 120.400 -0.336 0.000 2.504 55 K HA -0.203 3.738 4.320 -0.632 0.000 0.195 55 K C 0.604 177.054 176.600 -0.248 0.000 1.036 55 K CA 1.696 57.676 56.287 -0.511 0.000 0.984 55 K CB -0.365 31.713 32.500 -0.702 0.000 0.788 55 K HN -0.032 8.039 8.250 -0.298 0.000 0.488 56 S N -2.348 113.264 115.700 -0.148 0.000 2.743 56 S HA 0.033 4.449 4.470 -0.091 0.000 0.230 56 S C -0.620 173.957 174.600 -0.038 0.000 0.950 56 S CA -0.610 57.540 58.200 -0.083 0.000 0.976 56 S CB -0.248 62.918 63.200 -0.057 0.000 0.779 56 S HN -0.237 7.912 8.310 -0.136 0.079 0.487 57 D N 3.222 123.603 120.400 -0.032 0.000 2.427 57 D HA 0.455 5.143 4.640 0.080 0.000 0.226 57 D C -1.184 175.133 176.300 0.028 0.000 1.076 57 D CA -2.510 51.519 54.000 0.047 0.000 0.849 57 D CB 2.341 43.188 40.800 0.079 0.000 1.052 57 D HN -0.713 7.492 8.370 -0.078 0.117 0.515 58 P HA 0.022 4.551 4.420 -0.075 -0.154 0.236 58 P C 0.234 177.433 177.300 -0.168 0.000 1.172 58 P CA 0.844 63.883 63.100 -0.102 0.000 0.759 58 P CB 0.052 31.664 31.700 -0.147 0.000 0.843 59 H N -2.997 116.057 119.070 -0.027 0.000 2.551 59 H HA -0.061 4.474 4.556 -0.035 0.000 0.266 59 H C 0.791 176.091 175.328 -0.047 0.000 0.964 59 H CA 2.837 58.862 56.048 -0.038 0.000 1.180 59 H CB -0.153 29.583 29.762 -0.044 0.000 1.408 59 H HN -0.100 8.131 8.280 0.136 0.131 0.563 60 I N -7.082 113.527 120.570 0.065 0.000 3.564 60 I HA 0.158 4.362 4.170 0.057 0.000 0.294 60 I C -0.856 175.282 176.117 0.035 0.000 1.289 60 I CA 0.128 61.463 61.300 0.058 0.000 1.325 60 I CB -0.260 37.789 38.000 0.082 0.000 1.039 60 I HN -0.339 7.751 8.210 0.054 0.152 0.474 61 K N 2.932 123.331 120.400 -0.002 0.000 2.110 61 K HA -0.082 4.244 4.320 0.009 0.000 0.260 61 K C -1.142 175.445 176.600 -0.022 0.000 1.126 61 K CA -0.414 55.866 56.287 -0.012 0.000 1.005 61 K CB -1.052 31.425 32.500 -0.038 0.000 1.336 61 K HN -0.815 7.351 8.250 -0.019 0.072 0.369 62 L N 3.191 124.407 121.223 -0.012 0.000 2.305 62 L HA 0.202 4.573 4.340 -0.061 -0.067 0.281 62 L C -0.738 176.118 176.870 -0.024 0.000 1.085 62 L CA -1.105 53.712 54.840 -0.040 0.000 0.813 62 L CB 0.737 42.761 42.059 -0.057 0.000 1.157 62 L HN -0.129 8.107 8.230 0.010 0.000 0.436 63 Q N 3.559 123.336 119.800 -0.039 0.000 2.349 63 Q HA 0.187 4.543 4.340 0.026 0.000 0.254 63 Q C -1.590 174.429 176.000 0.031 0.000 0.980 63 Q CA -0.793 55.010 55.803 0.001 0.000 0.924 63 Q CB 1.081 29.810 28.738 -0.015 0.000 1.209 63 Q HN 0.494 8.630 8.270 -0.074 0.090 0.445 64 L N 6.506 127.785 121.223 0.093 0.000 2.379 64 L HA 0.269 4.794 4.340 0.099 -0.125 0.269 64 L C -0.039 176.962 176.870 0.219 0.000 1.084 64 L CA -0.606 54.327 54.840 0.154 0.000 0.802 64 L CB 1.519 43.714 42.059 0.226 0.000 1.175 64 L HN 0.327 8.619 8.230 0.102 0.000 0.448 65 Q N 0.506 120.412 119.800 0.176 0.000 2.263 65 Q HA 0.256 4.694 4.340 0.163 0.000 0.266 65 Q C -1.746 174.193 176.000 -0.102 0.000 1.002 65 Q CA -1.279 54.584 55.803 0.100 0.000 0.790 65 Q CB 4.702 33.505 28.738 0.109 0.000 1.272 65 Q HN 0.197 8.559 8.270 0.153 0.000 0.435 66 A N 5.992 128.525 122.820 -0.477 0.000 2.404 66 A HA 0.074 4.062 4.320 -0.553 0.000 0.273 66 A C -1.145 176.281 177.584 -0.264 0.000 1.144 66 A CA -0.081 51.533 52.037 -0.705 0.000 0.806 66 A CB 0.154 18.241 19.000 -1.520 0.000 1.080 66 A HN 0.467 8.355 8.150 -0.436 0.000 0.509 67 E N 4.362 124.482 120.200 -0.133 0.000 2.115 67 E HA -0.106 4.216 4.350 -0.048 0.000 0.213 67 E C -0.459 176.090 176.600 -0.085 0.000 0.936 67 E CA 0.202 56.562 56.400 -0.067 0.000 0.947 67 E CB 0.857 30.546 29.700 -0.018 0.000 1.169 67 E HN -0.028 8.266 8.360 -0.112 0.000 0.497 68 E N -1.401 118.740 120.200 -0.099 0.000 3.466 68 E HA 0.068 4.382 4.350 -0.059 0.000 0.265 68 E C -0.871 175.719 176.600 -0.017 0.000 1.291 68 E CA -0.527 55.831 56.400 -0.069 0.000 1.226 68 E CB 0.911 30.552 29.700 -0.098 0.000 1.404 68 E HN 0.074 8.356 8.360 -0.131 0.000 0.697 69 R N -0.016 120.493 120.500 0.015 0.000 2.242 69 R HA -0.173 4.195 4.340 0.047 0.000 0.334 69 R C 0.729 177.113 176.300 0.140 0.000 1.071 69 R CA 1.144 57.276 56.100 0.053 0.000 0.922 69 R CB -0.644 29.671 30.300 0.026 0.000 1.023 69 R HN 0.327 8.599 8.270 0.003 0.000 0.458 70 G N 3.141 112.081 108.800 0.233 0.000 2.241 70 G HA2 -0.380 3.930 3.960 0.583 0.000 0.244 70 G HA3 -0.380 3.804 3.960 0.373 0.000 0.244 70 G C -1.417 173.678 174.900 0.325 0.000 0.998 70 G CA 0.208 45.542 45.100 0.390 0.000 0.621 70 G HN 0.358 8.789 8.290 0.234 0.000 0.519 71 V N 3.022 123.026 119.914 0.150 0.000 2.546 71 V HA 0.086 4.165 4.120 -0.069 0.000 0.284 71 V C -1.065 175.059 176.094 0.049 0.000 1.050 71 V CA -0.991 61.301 62.300 -0.014 0.000 0.981 71 V CB 0.549 32.243 31.823 -0.214 0.000 0.990 71 V HN -0.564 7.594 8.190 0.115 0.101 0.474 72 V N 1.716 121.710 119.914 0.133 0.000 2.668 72 V HA 0.577 4.846 4.120 0.030 -0.131 0.304 72 V C -1.224 175.015 176.094 0.242 0.000 1.071 72 V CA -2.285 60.101 62.300 0.144 0.000 0.894 72 V CB 3.107 35.053 31.823 0.205 0.000 1.008 72 V HN -0.249 8.034 8.190 0.155 0.000 0.425 73 S N 6.243 122.070 115.700 0.211 0.000 2.452 73 S HA 0.352 4.937 4.470 0.193 0.000 0.284 73 S C -0.258 174.436 174.600 0.157 0.000 1.171 73 S CA -0.741 57.577 58.200 0.196 0.000 1.064 73 S CB 0.722 64.027 63.200 0.174 0.000 0.967 73 S HN 0.625 9.023 8.310 0.146 0.000 0.484 74 I N 5.425 126.071 120.570 0.127 0.000 2.499 74 I HA 0.032 4.209 4.170 0.011 0.000 0.296 74 I C -1.312 174.808 176.117 0.004 0.000 0.992 74 I CA 0.035 61.344 61.300 0.015 0.000 1.297 74 I CB 1.148 39.066 38.000 -0.137 0.000 1.410 74 I HN 0.088 8.399 8.210 0.168 0.000 0.507 75 K N 3.745 124.079 120.400 -0.111 0.000 2.527 75 K HA 0.414 4.558 4.320 -0.494 -0.120 0.260 75 K C -1.482 174.969 176.600 -0.249 0.000 0.937 75 K CA -1.473 54.609 56.287 -0.341 0.000 0.826 75 K CB 4.740 36.976 32.500 -0.439 0.000 1.359 75 K HN -0.074 8.126 8.250 -0.084 0.000 0.434 76 G N 2.236 110.869 108.800 -0.278 0.000 2.356 76 G HA2 0.428 4.316 3.960 -0.121 0.000 0.298 76 G HA3 0.428 4.308 3.960 -0.135 0.000 0.298 76 G C -1.221 173.593 174.900 -0.145 0.000 1.145 76 G CA -0.860 44.144 45.100 -0.161 0.000 0.850 76 G HN 0.209 8.264 8.290 -0.390 0.000 0.487 77 V N 4.874 124.728 119.914 -0.099 0.000 2.256 77 V HA -0.211 3.854 4.120 -0.092 0.000 0.240 77 V C 1.038 177.083 176.094 -0.082 0.000 1.036 77 V CA 2.523 64.769 62.300 -0.088 0.000 1.008 77 V CB 0.507 32.284 31.823 -0.077 0.000 0.648 77 V HN -0.387 7.753 8.190 -0.083 0.000 0.453 78 S N -0.419 115.226 115.700 -0.091 0.000 2.406 78 S HA -0.200 4.217 4.470 -0.088 0.000 0.228 78 S C 0.859 175.468 174.600 0.015 0.000 1.020 78 S CA 2.497 60.646 58.200 -0.085 0.000 0.965 78 S CB 0.118 63.147 63.200 -0.285 0.000 0.798 78 S HN 0.014 8.262 8.310 -0.102 0.000 0.488 79 A N -0.789 122.048 122.820 0.029 0.000 2.016 79 A HA -0.095 4.267 4.320 0.070 0.000 0.217 79 A C -0.338 177.229 177.584 -0.028 0.000 1.162 79 A CA 0.658 52.712 52.037 0.028 0.000 0.662 79 A CB -0.246 18.760 19.000 0.011 0.000 0.812 79 A HN 0.264 8.404 8.150 0.007 0.015 0.450 80 N N -3.614 115.040 118.700 -0.076 0.000 2.714 80 N HA -0.344 4.419 4.740 -0.161 -0.119 0.253 80 N C -1.803 173.627 175.510 -0.134 0.000 1.024 80 N CA 1.188 54.171 53.050 -0.112 0.000 0.726 80 N CB -2.178 36.279 38.487 -0.049 0.000 0.908 80 N HN -0.355 7.756 8.380 -0.082 0.220 0.542 81 R N -5.011 115.366 120.500 -0.206 0.000 2.668 81 R HA 0.320 4.716 4.340 -0.058 -0.090 0.272 81 R C -1.465 174.674 176.300 -0.268 0.000 1.019 81 R CA -0.979 55.034 56.100 -0.145 0.000 0.894 81 R CB 4.808 35.085 30.300 -0.038 0.000 1.228 81 R HN -0.896 7.236 8.270 -0.229 0.000 0.460 82 Y N 0.367 120.644 120.300 -0.039 0.000 2.313 82 Y HA 0.141 4.786 4.550 -0.051 -0.125 0.332 82 Y C 0.218 176.095 175.900 -0.038 0.000 1.071 82 Y CA -0.355 57.714 58.100 -0.052 0.000 1.169 82 Y CB 0.943 39.354 38.460 -0.083 0.000 1.192 82 Y HN 0.754 9.119 8.280 0.297 0.093 0.487 83 L N 4.271 125.545 121.223 0.084 0.000 2.483 83 L HA -0.033 4.438 4.340 0.024 -0.117 0.276 83 L C -1.260 175.716 176.870 0.177 0.000 1.213 83 L CA 0.922 55.802 54.840 0.067 0.000 0.843 83 L CB 1.228 43.258 42.059 -0.049 0.000 1.107 83 L HN 0.507 8.762 8.230 0.042 0.000 0.487 84 A N 3.939 126.852 122.820 0.155 0.000 2.459 84 A HA 0.453 5.046 4.320 0.171 -0.170 0.296 84 A C -2.565 175.119 177.584 0.166 0.000 1.039 84 A CA -1.082 51.046 52.037 0.150 0.000 0.698 84 A CB 3.215 22.250 19.000 0.058 0.000 1.261 84 A HN 0.832 9.041 8.150 0.099 0.000 0.405 85 M N 3.545 123.273 119.600 0.215 0.000 2.157 85 M HA 0.177 4.746 4.480 0.148 0.000 0.354 85 M C -0.763 175.628 176.300 0.152 0.000 1.170 85 M CA 0.018 55.440 55.300 0.202 0.000 1.060 85 M CB 1.863 34.651 32.600 0.314 0.000 1.615 85 M HN -0.248 8.151 8.290 0.182 0.000 0.460 86 K N 5.313 125.739 120.400 0.043 0.000 2.332 86 K HA -0.056 4.296 4.320 0.054 0.000 0.246 86 K C 0.441 176.957 176.600 -0.140 0.000 1.066 86 K CA 0.074 56.360 56.287 -0.002 0.000 0.898 86 K CB 0.518 32.993 32.500 -0.041 0.000 1.192 86 K HN -0.162 8.098 8.250 0.016 0.000 0.509 87 E N -1.727 118.377 120.200 -0.160 0.000 2.340 87 E HA -0.129 3.679 4.350 -0.903 0.000 0.194 87 E C 0.197 176.594 176.600 -0.339 0.000 0.996 87 E CA 1.843 58.023 56.400 -0.367 0.000 0.869 87 E CB -0.133 29.517 29.700 -0.084 0.000 0.835 87 E HN 0.352 8.672 8.360 -0.067 0.000 0.493 88 D N -1.094 119.177 120.400 -0.214 0.000 2.183 88 D HA -0.077 4.442 4.640 -0.200 0.000 0.205 88 D C 0.880 177.026 176.300 -0.257 0.000 0.962 88 D CA 0.368 54.250 54.000 -0.197 0.000 0.849 88 D CB -0.527 40.206 40.800 -0.111 0.000 0.978 88 D HN -0.298 7.980 8.370 -0.153 0.000 0.488 89 G N -2.576 106.098 108.800 -0.211 0.000 2.902 89 G HA2 -0.238 3.583 3.960 -0.230 0.000 0.215 89 G HA3 -0.238 3.601 3.960 -0.201 0.000 0.215 89 G C -0.825 174.060 174.900 -0.025 0.000 0.976 89 G CA -0.417 44.577 45.100 -0.177 0.000 0.794 89 G HN -0.324 7.863 8.290 -0.173 0.000 0.557 90 R N 2.740 123.219 120.500 -0.035 0.000 2.316 90 R HA 0.045 4.382 4.340 -0.005 0.000 0.314 90 R C -1.708 174.527 176.300 -0.108 0.000 1.069 90 R CA 0.078 56.145 56.100 -0.056 0.000 0.959 90 R CB 0.423 30.681 30.300 -0.071 0.000 0.987 90 R HN -0.353 8.175 8.270 -0.068 -0.299 0.446 91 L N 3.517 124.620 121.223 -0.198 0.000 2.292 91 L HA 0.402 4.849 4.340 -0.027 -0.123 0.284 91 L C -0.705 176.061 176.870 -0.174 0.000 1.065 91 L CA -0.183 54.584 54.840 -0.122 0.000 0.806 91 L CB 0.553 42.569 42.059 -0.073 0.000 1.175 91 L HN 0.331 8.341 8.230 -0.367 0.000 0.431 92 L N -3.609 117.566 121.223 -0.079 0.000 2.485 92 L HA 0.637 4.915 4.340 -0.105 0.000 0.245 92 L C -1.916 174.941 176.870 -0.023 0.000 1.137 92 L CA -1.982 52.814 54.840 -0.073 0.000 0.954 92 L CB 2.644 44.664 42.059 -0.066 0.000 1.560 92 L HN 0.419 8.635 8.230 -0.022 0.000 0.403 93 A N -2.203 120.608 122.820 -0.014 0.000 2.539 93 A HA 0.831 5.336 4.320 0.032 -0.166 0.296 93 A C -1.355 176.244 177.584 0.023 0.000 1.073 93 A CA -0.867 51.177 52.037 0.011 0.000 0.700 93 A CB 3.034 22.028 19.000 -0.010 0.000 1.296 93 A HN 0.020 8.156 8.150 -0.023 0.000 0.405 94 S N -1.088 114.646 115.700 0.057 0.000 2.579 94 S HA 0.352 4.846 4.470 0.039 0.000 0.272 94 S C 0.357 175.029 174.600 0.120 0.000 1.141 94 S CA -1.051 57.185 58.200 0.061 0.000 0.843 94 S CB 3.370 66.595 63.200 0.042 0.000 1.122 94 S HN -0.068 8.295 8.310 0.089 0.000 0.468 95 K N 1.515 121.973 120.400 0.098 0.000 2.155 95 K HA -0.181 4.236 4.320 0.162 0.000 0.203 95 K C 0.300 177.014 176.600 0.190 0.000 1.052 95 K CA 1.860 58.233 56.287 0.143 0.000 0.948 95 K CB 0.328 32.875 32.500 0.079 0.000 0.728 95 K HN 0.350 8.637 8.250 0.062 0.000 0.448 96 S N 0.097 115.847 115.700 0.083 0.000 2.475 96 S HA -0.029 4.420 4.470 -0.035 0.000 0.281 96 S C -1.106 173.430 174.600 -0.108 0.000 1.198 96 S CA -0.485 57.705 58.200 -0.016 0.000 1.063 96 S CB 0.692 63.876 63.200 -0.026 0.000 0.972 96 S HN -0.556 7.773 8.310 0.063 0.019 0.486 97 V N 5.736 125.440 119.914 -0.351 0.000 3.185 97 V HA -0.107 3.781 4.120 -0.386 0.000 0.305 97 V C -0.150 175.763 176.094 -0.300 0.000 1.090 97 V CA -0.392 61.607 62.300 -0.502 0.000 1.107 97 V CB 0.713 31.987 31.823 -0.916 0.000 1.061 97 V HN 0.219 8.165 8.190 -0.408 0.000 0.480 98 T N 2.914 117.281 114.554 -0.311 0.000 2.647 98 T HA 0.205 4.467 4.350 -0.147 0.000 0.295 98 T C -0.045 174.510 174.700 -0.241 0.000 1.126 98 T CA -1.126 60.854 62.100 -0.200 0.000 1.040 98 T CB 1.773 70.569 68.868 -0.120 0.000 1.472 98 T HN -0.290 7.713 8.240 -0.396 0.000 0.500 99 D N 0.032 120.378 120.400 -0.089 0.000 2.317 99 D HA -0.070 4.740 4.640 0.284 0.000 0.211 99 D C 1.479 177.739 176.300 -0.067 0.000 0.966 99 D CA 2.395 56.420 54.000 0.042 0.000 0.876 99 D CB -0.008 40.814 40.800 0.036 0.000 0.927 99 D HN 0.291 8.622 8.370 -0.064 0.000 0.519 100 E N -1.351 118.752 120.200 -0.161 0.000 2.465 100 E HA -0.051 4.144 4.350 -0.259 0.000 0.191 100 E C 0.472 176.873 176.600 -0.331 0.000 1.053 100 E CA 0.589 56.866 56.400 -0.205 0.000 0.869 100 E CB -0.466 29.208 29.700 -0.043 0.000 0.977 100 E HN 0.359 8.597 8.360 -0.135 0.041 0.483 101 C N -1.176 117.867 119.300 -0.430 0.000 2.697 101 C HA 0.222 4.833 4.460 -0.039 -0.174 0.267 101 C C -1.048 173.642 174.990 -0.501 0.000 1.278 101 C CA 0.396 59.199 59.018 -0.357 0.000 1.708 101 C CB 0.021 27.523 27.740 -0.397 0.000 1.860 101 C HN -0.728 7.023 8.230 -0.487 0.187 0.589 102 F N -0.744 118.947 119.950 -0.431 0.000 2.370 102 F HA -0.031 4.428 4.527 -0.114 0.000 0.324 102 F C -1.154 174.150 175.800 -0.827 0.000 1.116 102 F CA 0.032 57.789 58.000 -0.405 0.000 1.123 102 F CB 1.551 40.294 39.000 -0.428 0.000 1.238 102 F HN -1.006 6.886 8.300 -0.571 0.064 0.536 103 F N -1.535 118.432 119.950 0.027 0.000 2.730 103 F HA 0.158 4.802 4.527 0.029 -0.100 0.335 103 F C -0.964 174.872 175.800 0.059 0.000 1.212 103 F CA -0.957 57.067 58.000 0.039 0.000 1.016 103 F CB 2.857 41.916 39.000 0.099 0.000 1.290 103 F HN -0.308 8.128 8.300 0.226 0.000 0.495 104 F N 2.757 122.860 119.950 0.256 0.000 2.571 104 F HA -0.157 4.611 4.527 0.179 -0.133 0.390 104 F C -0.187 175.752 175.800 0.232 0.000 1.043 104 F CA 0.710 58.828 58.000 0.197 0.000 1.164 104 F CB 0.030 39.096 39.000 0.109 0.000 1.049 104 F HN 0.103 8.463 8.300 0.100 0.000 0.552 105 E N 5.727 126.153 120.200 0.377 0.000 2.301 105 E HA 0.259 4.748 4.350 0.010 -0.132 0.275 105 E C -0.878 175.803 176.600 0.135 0.000 1.030 105 E CA -0.466 56.010 56.400 0.126 0.000 0.852 105 E CB 2.268 31.966 29.700 -0.004 0.000 1.060 105 E HN -0.221 8.372 8.360 0.387 0.000 0.401 106 R N 6.252 126.759 120.500 0.012 0.000 2.510 106 R HA 0.242 4.718 4.340 0.225 0.000 0.287 106 R C -2.295 174.029 176.300 0.040 0.000 1.084 106 R CA -0.824 55.345 56.100 0.115 0.000 0.934 106 R CB 2.962 33.355 30.300 0.155 0.000 1.201 106 R HN 0.183 8.366 8.270 -0.145 0.000 0.431 107 L N 5.899 127.189 121.223 0.112 0.000 2.276 107 L HA 0.205 4.551 4.340 0.010 0.000 0.286 107 L C -0.474 176.453 176.870 0.096 0.000 1.061 107 L CA -0.263 54.624 54.840 0.078 0.000 0.807 107 L CB 1.375 43.520 42.059 0.144 0.000 1.177 107 L HN 0.419 8.799 8.230 0.249 0.000 0.429 108 E N 7.030 127.278 120.200 0.080 0.000 2.849 108 E HA 0.117 4.510 4.350 0.072 0.000 0.257 108 E C -0.509 176.134 176.600 0.072 0.000 1.306 108 E CA -1.179 55.267 56.400 0.077 0.000 1.058 108 E CB 1.011 30.758 29.700 0.077 0.000 1.249 108 E HN 0.165 8.571 8.360 0.077 0.000 0.638 109 S N 0.182 115.920 115.700 0.063 0.000 2.849 109 S HA 0.040 4.537 4.470 0.046 0.000 0.244 109 S C -1.237 173.397 174.600 0.057 0.000 1.297 109 S CA -0.069 58.162 58.200 0.051 0.000 1.241 109 S CB -1.175 62.049 63.200 0.040 0.000 0.958 109 S HN 0.189 8.535 8.310 0.059 0.000 0.489 110 N N 0.545 119.288 118.700 0.072 0.000 2.361 110 N HA 0.120 4.893 4.740 0.055 0.000 0.253 110 N C -1.298 174.187 175.510 -0.041 0.000 1.413 110 N CA 0.041 53.145 53.050 0.090 0.000 0.821 110 N CB 0.789 39.422 38.487 0.244 0.000 1.380 110 N HN -0.606 7.731 8.380 0.073 0.087 0.493 111 N N -4.263 114.394 118.700 -0.072 0.000 2.857 111 N HA -0.442 4.238 4.740 -0.100 0.000 0.242 111 N C -2.202 173.156 175.510 -0.254 0.000 0.983 111 N CA 1.967 54.909 53.050 -0.179 0.000 0.934 111 N CB -1.249 37.075 38.487 -0.272 0.000 1.115 111 N HN 0.009 8.380 8.380 -0.015 0.000 0.593 112 Y N -3.384 116.920 120.300 0.008 0.000 2.323 112 Y HA 0.139 4.813 4.550 0.022 -0.110 0.331 112 Y C -0.502 175.396 175.900 -0.003 0.000 1.092 112 Y CA -0.692 57.414 58.100 0.010 0.000 1.150 112 Y CB 0.889 39.349 38.460 -0.001 0.000 1.200 112 Y HN -0.552 7.647 8.280 0.076 0.126 0.472 113 N N 1.146 119.949 118.700 0.171 0.000 2.476 113 N HA 0.251 4.957 4.740 -0.055 0.000 0.276 113 N C -0.892 174.610 175.510 -0.013 0.000 1.204 113 N CA -0.113 52.921 53.050 -0.027 0.000 0.974 113 N CB 2.900 41.274 38.487 -0.188 0.000 1.204 113 N HN 0.337 8.869 8.380 0.254 0.000 0.543 114 T N -2.943 111.503 114.554 -0.180 0.000 3.031 114 T HA 0.359 4.948 4.350 0.142 -0.154 0.305 114 T C -1.316 173.312 174.700 -0.120 0.000 0.985 114 T CA -1.048 61.041 62.100 -0.018 0.000 1.008 114 T CB 2.015 70.936 68.868 0.089 0.000 1.005 114 T HN -0.053 8.010 8.240 -0.294 0.000 0.444 115 Y N 6.458 126.854 120.300 0.161 0.000 2.425 115 Y HA 0.187 4.974 4.550 0.189 -0.124 0.347 115 Y C -1.089 175.004 175.900 0.323 0.000 0.976 115 Y CA -0.027 58.167 58.100 0.156 0.000 1.190 115 Y CB 0.514 38.917 38.460 -0.095 0.000 1.136 115 Y HN 0.681 9.065 8.280 0.173 0.000 0.517 116 R N 4.524 125.303 120.500 0.465 0.000 2.428 116 R HA 0.200 4.624 4.340 0.140 0.000 0.294 116 R C -1.313 175.174 176.300 0.312 0.000 1.000 116 R CA -1.336 54.912 56.100 0.246 0.000 0.960 116 R CB 2.887 33.225 30.300 0.064 0.000 1.076 116 R HN 0.701 9.135 8.270 0.438 0.100 0.475 117 S N 1.027 116.854 115.700 0.210 0.000 2.584 117 S HA -0.070 4.489 4.470 0.148 0.000 0.270 117 S C 0.020 174.675 174.600 0.091 0.000 1.346 117 S CA 0.543 58.854 58.200 0.185 0.000 1.018 117 S CB 1.669 65.049 63.200 0.300 0.000 0.899 117 S HN -0.241 8.111 8.310 0.071 0.000 0.542 118 R N 5.809 126.242 120.500 -0.111 0.000 2.005 118 R HA -0.057 4.470 4.340 0.311 0.000 0.213 118 R C 1.545 177.755 176.300 -0.149 0.000 1.308 118 R CA 2.619 58.694 56.100 -0.041 0.000 1.022 118 R CB 0.147 30.279 30.300 -0.281 0.000 0.883 118 R HN 0.359 8.436 8.270 -0.322 0.000 0.470 119 K N -2.076 118.068 120.400 -0.426 0.000 2.442 119 K HA -0.257 3.805 4.320 -0.430 0.000 0.200 119 K C 0.136 176.151 176.600 -0.974 0.000 1.045 119 K CA 2.219 58.044 56.287 -0.769 0.000 0.937 119 K CB -0.130 31.685 32.500 -1.142 0.000 0.757 119 K HN 0.214 8.212 8.250 -0.420 0.000 0.474 120 Y N -4.057 116.287 120.300 0.073 0.000 2.512 120 Y HA 0.195 4.803 4.550 0.097 0.000 0.326 120 Y C -0.466 175.465 175.900 0.051 0.000 1.008 120 Y CA -3.003 55.170 58.100 0.122 0.000 1.139 120 Y CB -0.903 37.723 38.460 0.277 0.000 1.137 120 Y HN -0.695 7.412 8.280 -0.255 0.019 0.630 121 T N -0.134 114.450 114.554 0.050 0.000 3.139 121 T HA -0.213 4.264 4.350 -0.069 -0.169 0.267 121 T C 0.775 175.363 174.700 -0.186 0.000 1.164 121 T CA 1.718 63.779 62.100 -0.065 0.000 1.075 121 T CB -0.369 68.456 68.868 -0.072 0.000 0.904 121 T HN -0.500 7.753 8.240 0.021 0.000 0.540 122 S N 0.310 115.902 115.700 -0.180 0.000 2.671 122 S HA -0.017 4.238 4.470 -0.358 0.000 0.220 122 S C -0.950 173.259 174.600 -0.652 0.000 0.951 122 S CA 1.877 59.789 58.200 -0.480 0.000 0.932 122 S CB -0.042 62.705 63.200 -0.756 0.000 0.777 122 S HN 0.090 8.251 8.310 -0.036 0.127 0.508 123 W N -2.442 118.841 121.300 -0.027 0.000 3.425 123 W HA 0.192 4.978 4.660 0.210 0.000 0.318 123 W C -3.033 173.467 176.519 -0.032 0.000 1.201 123 W CA -0.266 57.123 57.345 0.075 0.000 1.212 123 W CB 2.607 32.134 29.460 0.111 0.000 1.355 123 W HN -0.462 7.596 8.180 -0.046 0.094 0.515 124 Y N -1.060 119.483 120.300 0.404 0.000 2.519 124 Y HA -0.036 4.725 4.550 0.352 0.000 0.324 124 Y C -0.630 175.460 175.900 0.317 0.000 1.214 124 Y CA -0.685 57.615 58.100 0.334 0.000 1.260 124 Y CB 1.448 40.067 38.460 0.265 0.000 1.311 124 Y HN 0.044 8.841 8.280 0.863 0.000 0.505 125 V N 0.158 120.339 119.914 0.445 0.000 2.432 125 V HA -0.060 4.226 4.120 0.278 0.000 0.275 125 V C -1.593 174.721 176.094 0.367 0.000 1.043 125 V CA 0.064 62.541 62.300 0.295 0.000 0.925 125 V CB 0.419 32.295 31.823 0.089 0.000 0.985 125 V HN -0.261 8.214 8.190 0.476 0.000 0.466 126 A N 5.197 128.208 122.820 0.318 0.000 2.547 126 A HA 0.431 5.071 4.320 0.534 0.000 0.297 126 A C -1.975 175.724 177.584 0.192 0.000 1.056 126 A CA -0.945 51.287 52.037 0.326 0.000 0.688 126 A CB 2.617 21.746 19.000 0.216 0.000 1.282 126 A HN 0.067 8.366 8.150 0.248 0.000 0.400 127 L N 0.611 121.919 121.223 0.142 0.000 2.472 127 L HA 0.169 4.545 4.340 0.061 0.000 0.256 127 L C -0.084 176.743 176.870 -0.072 0.000 1.111 127 L CA -0.590 54.270 54.840 0.034 0.000 0.800 127 L CB 1.164 43.232 42.059 0.015 0.000 1.286 127 L HN 0.409 8.731 8.230 0.154 0.000 0.479 128 K N -1.396 118.915 120.400 -0.149 0.000 2.520 128 K HA 0.095 4.334 4.320 -0.135 0.000 0.256 128 K C 0.575 177.021 176.600 -0.257 0.000 1.033 128 K CA -0.854 55.323 56.287 -0.183 0.000 1.007 128 K CB 1.060 33.438 32.500 -0.204 0.000 1.330 128 K HN 0.367 8.523 8.250 -0.156 0.000 0.507 129 R N -5.010 115.366 120.500 -0.207 0.000 2.254 129 R HA -0.066 4.194 4.340 -0.134 0.000 0.195 129 R C 0.281 176.410 176.300 -0.285 0.000 0.957 129 R CA 1.486 57.486 56.100 -0.168 0.000 1.024 129 R CB -0.080 30.198 30.300 -0.038 0.000 0.952 129 R HN 0.193 8.366 8.270 -0.160 0.000 0.484 130 T N -1.773 112.605 114.554 -0.293 0.000 3.169 130 T HA 0.026 4.305 4.350 -0.119 0.000 0.250 130 T C 0.328 174.779 174.700 -0.415 0.000 1.111 130 T CA -0.921 61.036 62.100 -0.237 0.000 1.010 130 T CB -0.420 68.369 68.868 -0.131 0.000 0.984 130 T HN -0.571 7.484 8.240 -0.250 0.035 0.537 131 G N -1.095 107.226 108.800 -0.798 0.000 2.175 131 G HA2 -0.390 2.900 3.960 -1.117 0.000 0.244 131 G HA3 -0.390 3.273 3.960 -0.495 0.000 0.244 131 G C -0.805 173.933 174.900 -0.271 0.000 0.982 131 G CA 0.021 44.685 45.100 -0.726 0.000 0.641 131 G HN -0.542 7.145 8.290 -0.867 0.083 0.527 132 Q N -1.253 118.413 119.800 -0.223 0.000 2.249 132 Q HA 0.132 4.482 4.340 0.015 0.000 0.226 132 Q C -0.576 175.381 176.000 -0.071 0.000 0.983 132 Q CA -0.905 54.840 55.803 -0.096 0.000 0.930 132 Q CB 1.244 29.884 28.738 -0.164 0.000 1.193 132 Q HN -0.358 7.671 8.270 -0.284 0.071 0.508 133 Y N -3.942 116.322 120.300 -0.060 0.000 2.365 133 Y HA 0.223 4.752 4.550 -0.035 0.000 0.340 133 Y C -1.405 174.470 175.900 -0.041 0.000 1.016 133 Y CA -2.606 55.471 58.100 -0.039 0.000 1.196 133 Y CB -0.180 38.267 38.460 -0.021 0.000 1.167 133 Y HN 0.111 8.535 8.280 0.240 0.000 0.509 134 K N 6.031 126.359 120.400 -0.120 0.000 2.412 134 K HA -0.166 3.983 4.320 -0.285 0.000 0.281 134 K C -0.485 176.056 176.600 -0.098 0.000 1.027 134 K CA -0.404 55.782 56.287 -0.169 0.000 0.989 134 K CB 0.871 33.335 32.500 -0.060 0.000 0.935 134 K HN -0.086 8.162 8.250 -0.003 0.000 0.475 135 L N 5.519 126.638 121.223 -0.173 0.000 2.525 135 L HA -0.191 4.168 4.340 0.032 0.000 0.278 135 L C 1.835 178.639 176.870 -0.110 0.000 1.218 135 L CA 1.119 55.904 54.840 -0.091 0.000 0.878 135 L CB 0.897 42.871 42.059 -0.141 0.000 1.127 135 L HN 0.053 8.137 8.230 -0.243 0.000 0.492 136 G N 2.416 111.131 108.800 -0.141 0.000 2.708 136 G HA2 -0.265 3.657 3.960 -0.064 0.000 0.210 136 G HA3 -0.265 3.553 3.960 -0.236 0.000 0.210 136 G C -0.029 174.427 174.900 -0.739 0.000 1.141 136 G CA 1.786 46.735 45.100 -0.250 0.000 0.788 136 G HN 0.137 8.373 8.290 -0.089 0.000 0.531 137 S N -2.780 112.549 115.700 -0.618 0.000 2.470 137 S HA -0.130 3.473 4.470 -1.446 0.000 0.222 137 S C 1.365 175.842 174.600 -0.206 0.000 1.024 137 S CA 1.562 59.338 58.200 -0.707 0.000 0.931 137 S CB 0.403 63.343 63.200 -0.434 0.000 0.791 137 S HN -0.324 7.643 8.310 -0.380 0.116 0.513 138 K N -0.100 120.232 120.400 -0.113 0.000 2.379 138 K HA -0.003 4.347 4.320 0.050 0.000 0.194 138 K C 0.299 176.956 176.600 0.096 0.000 1.031 138 K CA 0.405 56.699 56.287 0.012 0.000 1.037 138 K CB 0.425 32.907 32.500 -0.030 0.000 0.824 138 K HN -0.560 7.491 8.250 -0.160 0.103 0.516 139 T N -1.719 112.912 114.554 0.129 0.000 2.860 139 T HA -0.091 4.364 4.350 0.176 0.000 0.299 139 T C -0.536 174.405 174.700 0.402 0.000 1.045 139 T CA 0.034 62.286 62.100 0.252 0.000 1.071 139 T CB 1.045 70.095 68.868 0.304 0.000 0.985 139 T HN -0.851 7.352 8.240 0.022 0.050 0.537 140 G N -1.596 107.393 108.800 0.315 0.000 2.324 140 G HA2 -0.026 4.178 3.960 0.406 0.000 0.293 140 G HA3 -0.026 4.085 3.960 0.251 0.000 0.293 140 G C -3.051 171.888 174.900 0.064 0.000 1.297 140 G CA -0.655 44.606 45.100 0.269 0.000 0.853 140 G HN -0.350 8.082 8.290 0.236 0.000 0.535 141 P HA -0.070 4.248 4.420 -0.170 0.000 0.272 141 P C 0.941 178.219 177.300 -0.037 0.000 1.254 141 P CA -0.042 63.012 63.100 -0.077 0.000 0.795 141 P CB 0.302 31.972 31.700 -0.050 0.000 1.022 142 G N -2.398 106.371 108.800 -0.052 0.000 2.708 142 G HA2 -0.314 3.623 3.960 -0.039 0.000 0.229 142 G HA3 -0.314 3.634 3.960 -0.020 0.000 0.229 142 G C -0.755 174.118 174.900 -0.046 0.000 1.236 142 G CA 0.355 45.433 45.100 -0.037 0.000 0.749 142 G HN 0.305 8.553 8.290 -0.071 0.000 0.515 143 Q N 3.293 123.069 119.800 -0.040 0.000 2.304 143 Q HA -0.049 4.262 4.340 -0.048 0.000 0.260 143 Q C 0.703 176.653 176.000 -0.083 0.000 0.965 143 Q CA -0.102 55.673 55.803 -0.047 0.000 0.898 143 Q CB 0.243 28.972 28.738 -0.016 0.000 1.196 143 Q HN -0.209 7.937 8.270 -0.027 0.108 0.402 144 K N 2.334 122.668 120.400 -0.110 0.000 2.444 144 K HA -0.029 4.189 4.320 -0.169 0.000 0.193 144 K C 1.130 177.604 176.600 -0.209 0.000 1.024 144 K CA 0.870 57.054 56.287 -0.171 0.000 1.077 144 K CB -0.560 31.823 32.500 -0.195 0.000 0.833 144 K HN 0.621 8.811 8.250 -0.099 0.000 0.517 145 A N -0.273 122.455 122.820 -0.152 0.000 2.248 145 A HA -0.111 4.082 4.320 -0.288 -0.046 0.210 145 A C 0.247 177.746 177.584 -0.141 0.000 1.174 145 A CA 1.894 53.822 52.037 -0.182 0.000 0.750 145 A CB -0.924 18.031 19.000 -0.076 0.000 0.780 145 A HN 0.372 8.373 8.150 -0.104 0.087 0.478 146 I N -9.955 110.583 120.570 -0.054 0.000 3.728 146 I HA 0.128 4.581 4.170 0.471 0.000 0.307 146 I C -0.708 175.483 176.117 0.122 0.000 1.276 146 I CA -0.635 60.762 61.300 0.162 0.000 1.285 146 I CB 0.249 38.279 38.000 0.050 0.000 1.038 146 I HN -0.921 7.125 8.210 -0.100 0.104 0.445 147 L N 3.010 124.122 121.223 -0.185 0.000 2.404 147 L HA 0.086 4.405 4.340 -0.035 0.000 0.277 147 L C -1.436 175.302 176.870 -0.222 0.000 1.184 147 L CA -0.240 54.445 54.840 -0.259 0.000 1.013 147 L CB -1.929 39.670 42.059 -0.766 0.000 1.318 147 L HN -0.368 7.521 8.230 -0.283 0.172 0.435 148 F N 2.393 122.386 119.950 0.073 0.000 2.380 148 F HA 0.225 4.763 4.527 0.018 0.000 0.321 148 F C -0.718 175.220 175.800 0.230 0.000 1.103 148 F CA -0.196 57.875 58.000 0.119 0.000 1.067 148 F CB 3.352 42.471 39.000 0.197 0.000 1.265 148 F HN 0.257 8.834 8.300 0.460 0.000 0.517 149 L N 1.028 122.478 121.223 0.378 0.000 2.502 149 L HA 0.569 5.036 4.340 0.212 0.000 0.249 149 L C -2.545 174.477 176.870 0.253 0.000 1.446 149 L CA -3.087 51.921 54.840 0.280 0.000 0.887 149 L CB 2.168 44.408 42.059 0.301 0.000 1.126 149 L HN -0.070 8.377 8.230 0.362 0.000 0.509 150 P HA 0.043 4.825 4.420 0.229 -0.224 0.264 150 P C -1.036 176.334 177.300 0.116 0.000 1.236 150 P CA -0.294 62.926 63.100 0.200 0.000 0.811 150 P CB -0.229 31.596 31.700 0.209 0.000 0.840 151 M N 6.268 125.943 119.600 0.126 0.000 2.113 151 M HA 0.161 4.660 4.480 0.032 0.000 0.352 151 M C -0.201 176.130 176.300 0.052 0.000 1.170 151 M CA -0.868 54.474 55.300 0.070 0.000 1.053 151 M CB 0.948 33.599 32.600 0.084 0.000 1.601 151 M HN -0.228 8.168 8.290 0.177 0.000 0.459 152 S N 4.066 119.775 115.700 0.014 0.000 2.549 152 S HA -0.010 4.613 4.470 0.026 -0.137 0.279 152 S C 0.802 175.415 174.600 0.023 0.000 1.321 152 S CA 0.285 58.494 58.200 0.015 0.000 1.054 152 S CB 0.936 64.135 63.200 -0.001 0.000 0.899 152 S HN 0.631 8.933 8.310 -0.013 0.000 0.497 153 A N 9.199 132.035 122.820 0.026 0.000 3.135 153 A HA 0.077 4.407 4.320 0.016 0.000 0.253 153 A C -0.940 176.653 177.584 0.016 0.000 1.638 153 A CA -0.569 51.479 52.037 0.018 0.000 1.295 153 A CB -1.661 17.348 19.000 0.015 0.000 1.106 153 A HN 0.199 8.367 8.150 0.030 0.000 0.648 154 K N -0.062 120.349 120.400 0.018 0.000 1.969 154 K HA -0.249 4.085 4.320 0.024 0.000 0.220 154 K C 0.561 177.168 176.600 0.012 0.000 1.040 154 K CA 1.561 57.861 56.287 0.020 0.000 0.981 154 K CB 0.110 32.627 32.500 0.027 0.000 0.746 154 K HN -0.407 7.776 8.250 0.018 0.078 0.444 155 S N 0.000 115.705 115.700 0.008 0.000 2.498 155 S HA 0.000 4.472 4.470 0.004 0.000 0.327 155 S CA 0.000 58.202 58.200 0.003 0.000 1.107 155 S CB 0.000 63.200 63.200 0.001 0.000 0.593 155 S HN 0.000 8.316 8.310 0.009 0.000 0.517