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 1zri_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAEDGPQKQQ LDMPLVLDQD LTKQMRLRVE SLKQRGEKKQ DGEKLLRPAE DATA SEQUENCE SVYRLDFIQQ QKLQFDHWNV VLDKPGKVTI TGTSQNWTPD LTNLMTRQLL DATA SEQUENCE DPAAIFWRKE DSDAMDWNEA DALEFGERLS DLAKIRKVMY FLITFGEGVE DATA SEQUENCE PANLKASVVF NQL 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 4.482 4.480 0.003 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 A N 2.458 125.280 122.820 0.004 0.000 2.366 2 A HA 0.141 4.464 4.320 0.005 0.000 0.272 2 A C -0.227 177.359 177.584 0.003 0.000 1.135 2 A CA 0.112 52.152 52.037 0.004 0.000 0.804 2 A CB 0.637 19.640 19.000 0.005 0.000 1.064 2 A HN 0.203 8.355 8.150 0.004 0.000 0.499 3 E N 2.285 122.486 120.200 0.003 0.000 2.415 3 E HA -0.149 4.202 4.350 0.002 0.000 0.197 3 E C 0.438 177.039 176.600 0.002 0.000 1.007 3 E CA 0.790 57.191 56.400 0.002 0.000 0.890 3 E CB 0.286 29.988 29.700 0.002 0.000 0.891 3 E HN 0.398 8.761 8.360 0.004 0.000 0.496 4 D N -1.419 118.983 120.400 0.003 0.000 2.117 4 D HA -0.172 4.470 4.640 0.002 0.000 0.197 4 D C 0.590 176.891 176.300 0.002 0.000 0.987 4 D CA 1.383 55.384 54.000 0.003 0.000 0.829 4 D CB 0.560 41.362 40.800 0.003 0.000 0.961 4 D HN -0.178 8.160 8.370 0.003 0.034 0.460 5 G N -1.208 107.593 108.800 0.002 0.000 3.714 5 G HA2 -0.195 3.765 3.960 0.001 0.000 0.146 5 G HA3 -0.195 3.765 3.960 0.001 0.000 0.146 5 G C -2.351 172.550 174.900 0.001 0.000 2.286 5 G CA -0.262 44.839 45.100 0.001 0.000 1.218 5 G HN -0.286 8.006 8.290 0.003 0.000 0.362 6 P HA 0.055 4.475 4.420 0.002 0.000 0.256 6 P C -1.187 176.115 177.300 0.003 0.000 1.173 6 P CA 0.126 63.228 63.100 0.003 0.000 0.768 6 P CB 0.145 31.848 31.700 0.005 0.000 0.758 7 Q N 1.847 121.648 119.800 0.002 0.000 1.969 7 Q HA -0.149 4.192 4.340 0.002 0.000 0.198 7 Q C 0.684 176.687 176.000 0.004 0.000 0.978 7 Q CA 1.450 57.254 55.803 0.002 0.000 0.830 7 Q CB 0.258 28.995 28.738 -0.001 0.000 0.896 7 Q HN 0.293 8.563 8.270 0.000 0.000 0.431 8 K N -0.675 119.727 120.400 0.003 0.000 2.211 8 K HA 0.034 4.359 4.320 0.008 0.000 0.275 8 K C -0.550 176.057 176.600 0.012 0.000 1.024 8 K CA -0.525 55.765 56.287 0.006 0.000 0.887 8 K CB 0.628 33.128 32.500 0.001 0.000 1.084 8 K HN -0.560 7.691 8.250 0.001 0.000 0.463 9 Q N 2.903 122.714 119.800 0.018 0.000 2.368 9 Q HA -0.008 4.344 4.340 0.020 0.000 0.237 9 Q C -0.618 175.403 176.000 0.034 0.000 0.987 9 Q CA 0.089 55.906 55.803 0.024 0.000 0.896 9 Q CB 1.691 30.445 28.738 0.026 0.000 1.241 9 Q HN 0.428 8.709 8.270 0.019 0.000 0.485 10 Q N -1.017 118.806 119.800 0.039 0.000 2.394 10 Q HA 0.404 4.787 4.340 0.072 0.000 0.273 10 Q C -1.681 174.358 176.000 0.065 0.000 1.089 10 Q CA -1.679 54.158 55.803 0.058 0.000 0.812 10 Q CB 3.130 31.897 28.738 0.048 0.000 1.353 10 Q HN 0.159 8.449 8.270 0.032 0.000 0.438 11 L N 2.296 123.577 121.223 0.097 0.000 2.464 11 L HA 0.388 4.757 4.340 0.048 0.000 0.266 11 L C -2.226 174.702 176.870 0.096 0.000 0.965 11 L CA -0.676 54.208 54.840 0.074 0.000 0.833 11 L CB 3.110 45.205 42.059 0.061 0.000 1.296 11 L HN 0.292 8.604 8.230 0.136 0.000 0.405 12 D N 2.856 123.286 120.400 0.051 0.000 2.192 12 D HA 0.421 5.285 4.640 0.123 -0.150 0.246 12 D C -1.470 174.801 176.300 -0.049 0.000 1.042 12 D CA -1.920 52.109 54.000 0.049 0.000 0.847 12 D CB 1.607 42.439 40.800 0.052 0.000 1.186 12 D HN -0.013 8.375 8.370 0.029 0.000 0.461 13 M N 1.884 121.407 119.600 -0.127 0.000 2.047 13 M HA 0.517 4.888 4.480 -0.183 0.000 0.342 13 M C -2.427 173.778 176.300 -0.158 0.000 1.058 13 M CA -3.054 52.117 55.300 -0.216 0.000 0.991 13 M CB 2.132 34.468 32.600 -0.440 0.000 1.474 13 M HN -0.141 8.088 8.290 -0.102 0.000 0.419 14 P HA 0.234 4.777 4.420 -0.058 -0.158 0.279 14 P C -1.257 175.997 177.300 -0.076 0.000 1.318 14 P CA -0.840 62.217 63.100 -0.072 0.000 0.819 14 P CB -0.329 31.343 31.700 -0.046 0.000 0.927 15 L N 6.199 127.382 121.223 -0.065 0.000 2.416 15 L HA -0.017 4.423 4.340 -0.053 -0.132 0.272 15 L C -0.080 176.837 176.870 0.079 0.000 1.161 15 L CA 0.379 55.217 54.840 -0.004 0.000 0.845 15 L CB 0.601 42.666 42.059 0.011 0.000 1.119 15 L HN 0.174 8.357 8.230 -0.079 0.000 0.464 16 V N -2.738 117.183 119.914 0.012 0.000 2.604 16 V HA 0.466 4.532 4.120 -0.090 0.000 0.305 16 V C -0.756 175.096 176.094 -0.403 0.000 1.043 16 V CA -2.620 59.609 62.300 -0.120 0.000 0.888 16 V CB 2.027 33.795 31.823 -0.091 0.000 0.995 16 V HN -0.402 7.788 8.190 -0.001 0.000 0.429 17 L N 1.460 122.217 121.223 -0.776 0.000 2.473 17 L HA -0.001 3.405 4.340 -1.697 -0.084 0.268 17 L C -0.312 176.321 176.870 -0.395 0.000 1.215 17 L CA 0.525 54.729 54.840 -1.060 0.000 0.823 17 L CB 0.144 41.729 42.059 -0.790 0.000 1.099 17 L HN 0.225 8.128 8.230 -0.544 0.000 0.483 18 D N -0.702 119.545 120.400 -0.255 0.000 2.613 18 D HA 0.187 4.763 4.640 -0.107 0.000 0.312 18 D C 0.016 176.263 176.300 -0.089 0.000 1.202 18 D CA -0.657 53.277 54.000 -0.110 0.000 0.825 18 D CB -0.045 40.738 40.800 -0.030 0.000 1.113 18 D HN -0.433 7.776 8.370 -0.269 0.000 0.502 19 Q N 1.421 121.153 119.800 -0.114 0.000 2.079 19 Q HA -0.368 3.911 4.340 -0.102 0.000 0.200 19 Q C 0.716 176.669 176.000 -0.077 0.000 0.974 19 Q CA 3.697 59.436 55.803 -0.107 0.000 0.840 19 Q CB 0.266 28.920 28.738 -0.139 0.000 0.898 19 Q HN 0.011 8.199 8.270 -0.137 0.000 0.430 20 D N -0.988 119.372 120.400 -0.067 0.000 2.117 20 D HA -0.234 4.376 4.640 -0.051 0.000 0.197 20 D C 2.135 178.408 176.300 -0.044 0.000 0.987 20 D CA 2.961 56.930 54.000 -0.051 0.000 0.829 20 D CB -1.339 39.435 40.800 -0.044 0.000 0.961 20 D HN 0.233 8.559 8.370 -0.072 0.000 0.460 21 L N -1.513 119.684 121.223 -0.043 0.000 2.083 21 L HA -0.328 3.988 4.340 -0.040 0.000 0.209 21 L C 1.303 178.148 176.870 -0.041 0.000 1.083 21 L CA 3.174 57.989 54.840 -0.041 0.000 0.752 21 L CB -0.367 41.667 42.059 -0.041 0.000 0.899 21 L HN 0.199 8.395 8.230 -0.046 0.006 0.433 22 T N -0.667 113.863 114.554 -0.039 0.000 2.746 22 T HA -0.471 3.862 4.350 -0.027 0.000 0.267 22 T C 1.664 176.343 174.700 -0.034 0.000 1.039 22 T CA 4.376 66.457 62.100 -0.033 0.000 1.142 22 T CB -0.375 68.474 68.868 -0.032 0.000 0.866 22 T HN -0.284 7.814 8.240 -0.043 0.117 0.444 23 K N 1.301 121.678 120.400 -0.039 0.000 2.097 23 K HA -0.438 3.862 4.320 -0.033 0.000 0.206 23 K C 1.672 178.254 176.600 -0.030 0.000 1.049 23 K CA 3.277 59.543 56.287 -0.034 0.000 0.933 23 K CB -0.241 32.237 32.500 -0.037 0.000 0.717 23 K HN -0.534 7.595 8.250 -0.044 0.095 0.442 24 Q N -0.416 119.366 119.800 -0.031 0.000 2.096 24 Q HA -0.338 3.987 4.340 -0.026 0.000 0.204 24 Q C 2.231 178.214 176.000 -0.027 0.000 0.982 24 Q CA 3.119 58.904 55.803 -0.029 0.000 0.850 24 Q CB -0.201 28.518 28.738 -0.032 0.000 0.901 24 Q HN -0.592 7.559 8.270 -0.034 0.099 0.422 25 M N -0.905 118.678 119.600 -0.030 0.000 2.117 25 M HA -0.339 4.124 4.480 -0.027 0.000 0.262 25 M C 1.773 178.060 176.300 -0.021 0.000 1.065 25 M CA 2.697 57.981 55.300 -0.026 0.000 1.114 25 M CB -0.484 32.099 32.600 -0.027 0.000 1.361 25 M HN -0.755 7.516 8.290 -0.032 0.000 0.408 26 R N -0.583 119.904 120.500 -0.020 0.000 2.081 26 R HA -0.412 3.919 4.340 -0.015 0.000 0.235 26 R C 2.429 178.719 176.300 -0.016 0.000 1.131 26 R CA 3.751 59.841 56.100 -0.017 0.000 0.960 26 R CB -0.078 30.211 30.300 -0.018 0.000 0.856 26 R HN -0.742 7.433 8.270 -0.023 0.082 0.436 27 L N -1.915 119.297 121.223 -0.018 0.000 2.042 27 L HA -0.424 3.908 4.340 -0.014 0.000 0.210 27 L C 1.940 178.801 176.870 -0.014 0.000 1.076 27 L CA 2.986 57.817 54.840 -0.016 0.000 0.749 27 L CB -0.609 41.440 42.059 -0.017 0.000 0.893 27 L HN -0.380 7.751 8.230 -0.020 0.087 0.432 28 R N -0.738 119.753 120.500 -0.016 0.000 2.081 28 R HA -0.370 3.962 4.340 -0.013 0.000 0.235 28 R C 2.419 178.712 176.300 -0.012 0.000 1.131 28 R CA 3.541 59.632 56.100 -0.014 0.000 0.960 28 R CB -0.201 30.089 30.300 -0.016 0.000 0.856 28 R HN -0.766 7.414 8.270 -0.018 0.080 0.436 29 V N -0.522 119.385 119.914 -0.012 0.000 2.343 29 V HA -0.515 3.600 4.120 -0.009 0.000 0.247 29 V C 1.819 177.907 176.094 -0.009 0.000 1.051 29 V CA 4.408 66.703 62.300 -0.010 0.000 1.036 29 V CB -0.364 31.453 31.823 -0.009 0.000 0.654 29 V HN -0.466 7.641 8.190 -0.013 0.075 0.451 30 E N -0.820 119.374 120.200 -0.009 0.000 2.077 30 E HA -0.351 3.994 4.350 -0.008 0.000 0.193 30 E C 2.549 179.144 176.600 -0.008 0.000 0.989 30 E CA 2.879 59.274 56.400 -0.009 0.000 0.800 30 E CB -0.480 29.214 29.700 -0.009 0.000 0.746 30 E HN -0.398 7.874 8.360 -0.011 0.082 0.452 31 S N 0.227 115.922 115.700 -0.009 0.000 2.383 31 S HA -0.289 4.177 4.470 -0.007 0.000 0.227 31 S C 1.980 176.576 174.600 -0.007 0.000 1.026 31 S CA 4.099 62.295 58.200 -0.008 0.000 0.981 31 S CB 0.108 63.303 63.200 -0.009 0.000 0.818 31 S HN -0.650 7.654 8.310 -0.010 0.000 0.472 32 L N 1.845 123.064 121.223 -0.007 0.000 2.042 32 L HA -0.320 4.017 4.340 -0.006 0.000 0.210 32 L C 1.116 177.983 176.870 -0.005 0.000 1.076 32 L CA 3.179 58.016 54.840 -0.006 0.000 0.749 32 L CB -0.016 42.039 42.059 -0.006 0.000 0.893 32 L HN -0.291 7.847 8.230 -0.008 0.088 0.432 33 K N -3.239 117.157 120.400 -0.005 0.000 2.147 33 K HA -0.421 3.896 4.320 -0.004 0.000 0.205 33 K C 1.545 178.143 176.600 -0.004 0.000 1.049 33 K CA 2.736 59.020 56.287 -0.005 0.000 0.936 33 K CB -0.506 31.991 32.500 -0.005 0.000 0.722 33 K HN -0.502 7.745 8.250 -0.006 0.000 0.446 34 Q N -2.712 117.085 119.800 -0.005 0.000 2.096 34 Q HA -0.279 4.059 4.340 -0.004 0.000 0.204 34 Q C 1.699 177.696 176.000 -0.004 0.000 0.982 34 Q CA 2.372 58.172 55.803 -0.004 0.000 0.850 34 Q CB 0.048 28.784 28.738 -0.005 0.000 0.901 34 Q HN -0.617 7.537 8.270 -0.005 0.113 0.422 35 R N -5.090 115.408 120.500 -0.004 0.000 2.334 35 R HA 0.125 4.463 4.340 -0.003 0.000 0.212 35 R C 0.276 176.574 176.300 -0.003 0.000 0.897 35 R CA -0.979 55.118 56.100 -0.004 0.000 1.056 35 R CB 0.757 31.055 30.300 -0.004 0.000 1.046 35 R HN -0.583 7.679 8.270 -0.004 0.005 0.513 36 G N 0.121 108.919 108.800 -0.003 0.000 2.870 36 G HA2 -0.282 3.684 3.960 -0.003 0.000 0.685 36 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.685 36 G C -1.087 173.811 174.900 -0.003 0.000 1.556 36 G CA 0.055 45.153 45.100 -0.003 0.000 1.042 36 G HN -0.212 7.820 8.290 -0.004 0.255 0.592 37 E N 0.754 120.952 120.200 -0.003 0.000 2.679 37 E HA -0.018 4.331 4.350 -0.002 0.000 0.221 37 E C -0.397 176.203 176.600 -0.002 0.000 0.928 37 E CA 0.091 56.490 56.400 -0.002 0.000 1.296 37 E CB 0.833 30.532 29.700 -0.002 0.000 1.235 37 E HN 0.193 8.551 8.360 -0.003 0.000 0.622 38 K N -0.869 119.530 120.400 -0.002 0.000 3.150 38 K HA -0.236 4.083 4.320 -0.002 0.000 0.267 38 K C -0.788 175.811 176.600 -0.001 0.000 1.028 38 K CA 0.328 56.614 56.287 -0.002 0.000 0.753 38 K CB -1.495 31.005 32.500 -0.001 0.000 1.288 38 K HN -0.156 8.093 8.250 -0.002 0.000 0.473 39 K N 0.016 120.415 120.400 -0.002 0.000 2.737 39 K HA -0.124 4.196 4.320 -0.000 0.000 0.251 39 K C 0.022 176.621 176.600 -0.002 0.000 1.280 39 K CA 0.356 56.642 56.287 -0.001 0.000 1.219 39 K CB -0.981 31.517 32.500 -0.002 0.000 1.587 39 K HN 0.132 8.380 8.250 -0.002 0.000 0.279 40 Q N 0.770 120.569 119.800 -0.002 0.000 2.356 40 Q HA -0.037 4.300 4.340 -0.004 0.000 0.205 40 Q C 1.082 177.080 176.000 -0.003 0.000 0.901 40 Q CA 0.903 56.704 55.803 -0.003 0.000 0.938 40 Q CB 0.094 28.830 28.738 -0.003 0.000 1.081 40 Q HN -0.151 8.054 8.270 -0.001 0.064 0.517 41 D N 0.994 121.393 120.400 -0.001 0.000 2.264 41 D HA -0.192 4.447 4.640 -0.001 0.000 0.208 41 D C 0.539 176.837 176.300 -0.004 0.000 0.966 41 D CA 0.563 54.562 54.000 -0.001 0.000 0.864 41 D CB -0.194 40.608 40.800 0.003 0.000 0.933 41 D HN 0.254 8.572 8.370 -0.000 0.051 0.499 42 G N -0.288 108.509 108.800 -0.005 0.000 3.561 42 G HA2 -0.035 3.917 3.960 -0.013 0.000 0.248 42 G HA3 -0.035 3.919 3.960 -0.010 0.000 0.248 42 G C -2.308 172.588 174.900 -0.008 0.000 3.909 42 G CA -0.310 44.784 45.100 -0.009 0.000 0.463 42 G HN -0.684 7.572 8.290 -0.003 0.032 0.270 43 E N 0.070 120.266 120.200 -0.008 0.000 2.413 43 E HA -0.144 4.203 4.350 -0.005 0.000 0.263 43 E C -0.628 175.967 176.600 -0.009 0.000 1.015 43 E CA -0.063 56.333 56.400 -0.007 0.000 0.916 43 E CB 0.690 30.386 29.700 -0.006 0.000 0.947 43 E HN -0.340 8.015 8.360 -0.008 0.000 0.440 44 K N 1.425 121.821 120.400 -0.007 0.000 2.299 44 K HA 0.137 4.450 4.320 -0.010 0.000 0.268 44 K C -1.195 175.402 176.600 -0.006 0.000 1.075 44 K CA -1.174 55.109 56.287 -0.007 0.000 0.936 44 K CB -0.033 32.464 32.500 -0.005 0.000 1.228 44 K HN 0.227 8.474 8.250 -0.005 0.000 0.454 45 L N 6.788 128.008 121.223 -0.005 0.000 2.294 45 L HA 0.261 4.600 4.340 -0.003 0.000 0.283 45 L C -1.322 175.548 176.870 0.001 0.000 1.015 45 L CA -0.556 54.282 54.840 -0.003 0.000 0.831 45 L CB 0.954 43.012 42.059 -0.003 0.000 1.217 45 L HN 0.246 8.471 8.230 -0.007 0.000 0.420 46 L N 5.283 126.508 121.223 0.003 0.000 2.379 46 L HA 0.302 4.651 4.340 0.015 0.000 0.269 46 L C -0.003 176.875 176.870 0.014 0.000 1.084 46 L CA -0.856 53.991 54.840 0.011 0.000 0.802 46 L CB 0.849 42.914 42.059 0.011 0.000 1.175 46 L HN 0.164 8.395 8.230 0.001 0.000 0.448 47 R N 0.840 121.355 120.500 0.025 0.000 2.410 47 R HA 0.310 4.662 4.340 0.019 0.000 0.288 47 R C -0.772 175.542 176.300 0.022 0.000 1.051 47 R CA -2.660 53.456 56.100 0.027 0.000 1.021 47 R CB -0.078 30.248 30.300 0.042 0.000 1.032 47 R HN 0.197 8.487 8.270 0.033 0.000 0.481 48 P HA -0.137 4.272 4.420 -0.017 0.000 0.234 48 P C -0.741 176.549 177.300 -0.017 0.000 1.162 48 P CA 1.211 64.305 63.100 -0.009 0.000 0.759 48 P CB -0.227 31.466 31.700 -0.011 0.000 0.813 49 A N -2.891 119.946 122.820 0.028 0.000 2.345 49 A HA 0.175 4.488 4.320 -0.013 0.000 0.225 49 A C -0.741 176.927 177.584 0.141 0.000 1.243 49 A CA -0.605 51.476 52.037 0.073 0.000 0.875 49 A CB -0.106 18.986 19.000 0.153 0.000 0.929 49 A HN -0.085 7.982 8.150 0.043 0.109 0.502 50 E N -0.386 119.869 120.200 0.092 0.000 2.109 50 E HA 0.768 5.490 4.350 0.214 -0.243 0.278 50 E C -0.856 175.812 176.600 0.113 0.000 0.954 50 E CA -1.490 54.993 56.400 0.137 0.000 0.779 50 E CB 0.976 30.732 29.700 0.094 0.000 1.093 50 E HN -0.333 7.892 8.360 0.048 0.163 0.401 51 S N 3.800 119.629 115.700 0.214 0.000 2.566 51 S HA 0.455 4.959 4.470 0.057 0.000 0.298 51 S C -1.129 173.631 174.600 0.266 0.000 1.083 51 S CA -2.106 56.195 58.200 0.167 0.000 0.978 51 S CB 2.808 66.111 63.200 0.170 0.000 1.073 51 S HN 0.043 8.558 8.310 0.342 0.000 0.491 52 V N 5.561 125.571 119.914 0.160 0.000 2.383 52 V HA 0.204 4.635 4.120 0.308 -0.126 0.275 52 V C -0.999 175.243 176.094 0.246 0.000 1.036 52 V CA -0.692 61.746 62.300 0.230 0.000 0.889 52 V CB 0.510 32.402 31.823 0.116 0.000 0.985 52 V HN 0.168 8.397 8.190 0.065 0.000 0.459 53 Y N 7.679 128.095 120.300 0.194 0.000 2.334 53 Y HA 0.333 5.170 4.550 0.118 -0.216 0.328 53 Y C -0.587 175.417 175.900 0.173 0.000 1.130 53 Y CA -0.846 57.348 58.100 0.157 0.000 1.163 53 Y CB 2.942 41.474 38.460 0.120 0.000 1.207 53 Y HN 0.189 8.844 8.280 0.626 0.000 0.471 54 R N 1.446 122.046 120.500 0.168 0.000 2.599 54 R HA 0.544 4.896 4.340 -0.196 -0.130 0.295 54 R C -2.207 174.035 176.300 -0.096 0.000 0.963 54 R CA -1.857 54.214 56.100 -0.048 0.000 0.883 54 R CB 3.263 33.536 30.300 -0.044 0.000 1.171 54 R HN 0.286 8.610 8.270 0.089 0.000 0.450 55 L N 2.501 123.611 121.223 -0.188 0.000 2.362 55 L HA 0.450 4.653 4.340 -0.228 0.000 0.275 55 L C -2.578 174.112 176.870 -0.301 0.000 0.998 55 L CA -1.088 53.606 54.840 -0.243 0.000 0.820 55 L CB 4.244 46.149 42.059 -0.258 0.000 1.270 55 L HN -0.044 8.014 8.230 -0.288 0.000 0.415 56 D N 4.451 124.671 120.400 -0.301 0.000 2.392 56 D HA 0.181 4.852 4.640 -0.139 -0.115 0.228 56 D C -1.107 175.044 176.300 -0.249 0.000 1.074 56 D CA -2.227 51.651 54.000 -0.204 0.000 0.838 56 D CB 0.211 40.934 40.800 -0.128 0.000 1.067 56 D HN 0.060 8.250 8.370 -0.301 0.000 0.511 57 F N 3.459 123.357 119.950 -0.087 0.000 2.494 57 F HA 0.006 4.463 4.527 -0.116 0.000 0.351 57 F C 0.126 175.894 175.800 -0.053 0.000 1.205 57 F CA 0.602 58.556 58.000 -0.076 0.000 1.125 57 F CB -0.974 38.004 39.000 -0.038 0.000 1.268 57 F HN 0.595 8.854 8.300 0.103 0.103 0.593 58 I N 3.401 124.011 120.570 0.066 0.000 2.315 58 I HA -0.318 3.875 4.170 0.039 0.000 0.248 58 I C -0.197 175.968 176.117 0.080 0.000 1.117 58 I CA 2.156 63.484 61.300 0.047 0.000 1.404 58 I CB 0.300 38.301 38.000 0.002 0.000 1.071 58 I HN -0.576 7.619 8.210 -0.025 0.000 0.419 59 Q N -3.318 116.551 119.800 0.114 0.000 2.235 59 Q HA 0.084 4.468 4.340 0.073 0.000 0.256 59 Q C -0.202 175.863 176.000 0.109 0.000 0.951 59 Q CA -0.782 55.082 55.803 0.102 0.000 0.890 59 Q CB 1.348 30.149 28.738 0.104 0.000 1.279 59 Q HN -0.418 7.935 8.270 0.139 0.000 0.444 60 Q N 1.746 121.586 119.800 0.067 0.000 2.083 60 Q HA -0.304 4.048 4.340 0.020 0.000 0.198 60 Q C 0.572 176.593 176.000 0.034 0.000 0.969 60 Q CA 2.467 58.292 55.803 0.036 0.000 0.838 60 Q CB 0.279 29.032 28.738 0.024 0.000 0.900 60 Q HN 0.361 8.666 8.270 0.058 0.000 0.436 61 Q N -3.947 115.890 119.800 0.060 0.000 1.925 61 Q HA 0.016 4.401 4.340 0.076 0.000 0.211 61 Q C 0.296 176.353 176.000 0.096 0.000 0.698 61 Q CA 0.478 56.324 55.803 0.071 0.000 0.840 61 Q CB 0.208 28.974 28.738 0.046 0.000 1.218 61 Q HN -0.041 8.268 8.270 0.065 0.000 0.432 62 K N -1.273 119.180 120.400 0.088 0.000 2.286 62 K HA -0.210 4.152 4.320 0.070 0.000 0.203 62 K C 0.423 177.101 176.600 0.131 0.000 1.045 62 K CA 1.313 57.653 56.287 0.088 0.000 0.935 62 K CB -0.518 32.026 32.500 0.073 0.000 0.737 62 K HN -0.176 8.120 8.250 0.077 0.000 0.460 63 L N -3.109 118.228 121.223 0.191 0.000 2.395 63 L HA -0.070 4.443 4.340 0.288 0.000 0.269 63 L C -0.795 176.309 176.870 0.390 0.000 1.133 63 L CA 0.331 55.364 54.840 0.322 0.000 0.812 63 L CB 0.893 43.173 42.059 0.369 0.000 1.125 63 L HN -0.585 7.711 8.230 0.176 0.039 0.452 64 Q N -1.755 118.309 119.800 0.439 0.000 2.345 64 Q HA 0.232 4.705 4.340 0.222 0.000 0.275 64 Q C -1.451 174.276 176.000 -0.454 0.000 1.063 64 Q CA -2.205 53.664 55.803 0.109 0.000 0.819 64 Q CB 4.254 32.926 28.738 -0.110 0.000 1.356 64 Q HN -0.313 8.270 8.270 0.522 0.000 0.418 65 F N 0.372 119.894 119.950 -0.713 0.000 2.472 65 F HA 0.026 2.266 4.527 -3.812 0.000 0.364 65 F C -1.442 173.927 175.800 -0.719 0.000 1.090 65 F CA -0.650 56.460 58.000 -1.483 0.000 1.188 65 F CB 0.139 38.880 39.000 -0.431 0.000 1.105 65 F HN 0.180 8.430 8.300 -0.083 0.000 0.536 66 D N 5.832 125.853 120.400 -0.633 0.000 2.527 66 D HA 0.032 4.429 4.640 -0.405 0.000 0.249 66 D C -1.142 175.083 176.300 -0.124 0.000 1.029 66 D CA 1.273 55.085 54.000 -0.312 0.000 0.951 66 D CB 2.001 42.714 40.800 -0.145 0.000 1.093 66 D HN 0.196 8.098 8.370 -0.780 0.000 0.464 67 H N -1.173 117.801 119.070 -0.160 0.000 3.278 67 H HA 0.139 4.486 4.556 -0.348 0.000 0.326 67 H C -1.243 174.058 175.328 -0.046 0.000 1.113 67 H CA -0.567 55.371 56.048 -0.184 0.000 1.553 67 H CB 1.046 30.752 29.762 -0.093 0.000 1.997 67 H HN -0.581 7.733 8.280 0.057 0.000 0.456 68 W N 4.891 126.030 121.300 -0.268 0.000 2.264 68 W HA -0.079 4.553 4.660 -0.046 0.000 0.331 68 W C -0.389 176.020 176.519 -0.184 0.000 1.364 68 W CA -1.320 55.895 57.345 -0.217 0.000 1.253 68 W CB -0.457 28.768 29.460 -0.392 0.000 1.215 68 W HN 0.354 7.890 8.180 -1.073 0.000 0.561 69 N N 2.693 121.487 118.700 0.156 0.000 2.504 69 N HA 0.238 5.022 4.740 0.073 0.000 0.280 69 N C -2.147 173.336 175.510 -0.045 0.000 1.052 69 N CA -0.494 52.604 53.050 0.081 0.000 0.887 69 N CB 2.351 40.907 38.487 0.116 0.000 1.323 69 N HN -0.153 8.323 8.380 0.160 0.000 0.509 70 V N 6.000 125.835 119.914 -0.132 0.000 2.394 70 V HA 0.008 4.045 4.120 -0.138 0.000 0.282 70 V C -1.702 174.343 176.094 -0.082 0.000 1.031 70 V CA -0.143 62.063 62.300 -0.157 0.000 0.881 70 V CB 1.171 32.821 31.823 -0.290 0.000 0.982 70 V HN 0.463 8.558 8.190 -0.159 0.000 0.451 71 V N 6.658 126.542 119.914 -0.051 0.000 2.459 71 V HA 0.186 4.296 4.120 -0.017 0.000 0.295 71 V C -1.638 174.448 176.094 -0.013 0.000 1.029 71 V CA -1.038 61.249 62.300 -0.021 0.000 0.874 71 V CB 1.723 33.542 31.823 -0.006 0.000 0.985 71 V HN 0.002 8.162 8.190 -0.050 0.000 0.438 72 L N 4.697 125.917 121.223 -0.005 0.000 2.354 72 L HA 0.436 4.782 4.340 0.010 0.000 0.269 72 L C 0.041 176.924 176.870 0.022 0.000 1.005 72 L CA -1.480 53.363 54.840 0.006 0.000 0.819 72 L CB 2.762 44.819 42.059 -0.003 0.000 1.311 72 L HN 0.287 8.516 8.230 -0.001 0.000 0.423 73 D N -0.003 120.418 120.400 0.034 0.000 2.264 73 D HA -0.237 4.420 4.640 0.029 0.000 0.208 73 D C -0.035 176.287 176.300 0.036 0.000 0.966 73 D CA 1.603 55.624 54.000 0.035 0.000 0.864 73 D CB 0.456 41.282 40.800 0.043 0.000 0.933 73 D HN 0.216 8.613 8.370 0.044 0.000 0.499 74 K N -1.610 118.814 120.400 0.040 0.000 2.477 74 K HA 0.412 4.756 4.320 0.039 0.000 0.255 74 K C -2.737 173.891 176.600 0.046 0.000 0.952 74 K CA -3.065 53.248 56.287 0.043 0.000 0.826 74 K CB 2.875 35.406 32.500 0.050 0.000 1.331 74 K HN -0.554 7.688 8.250 0.042 0.033 0.437 75 P HA -0.180 4.276 4.420 0.059 0.000 0.273 75 P C -1.055 176.292 177.300 0.079 0.000 1.258 75 P CA -0.048 63.091 63.100 0.065 0.000 0.802 75 P CB 0.593 32.335 31.700 0.071 0.000 1.040 76 G N -2.807 106.059 108.800 0.110 0.000 2.350 76 G HA2 -0.005 4.023 3.960 0.114 0.000 0.276 76 G HA3 -0.005 4.004 3.960 0.082 0.000 0.276 76 G C -3.051 171.945 174.900 0.161 0.000 1.313 76 G CA 0.052 45.219 45.100 0.113 0.000 0.903 76 G HN -0.135 8.235 8.290 0.134 0.000 0.490 77 K N -0.687 119.789 120.400 0.127 0.000 2.468 77 K HA 0.683 5.162 4.320 0.265 0.000 0.252 77 K C -1.944 174.710 176.600 0.090 0.000 0.932 77 K CA -0.677 55.709 56.287 0.165 0.000 0.794 77 K CB 3.976 36.552 32.500 0.127 0.000 1.241 77 K HN 0.050 8.353 8.250 0.089 0.000 0.428 78 V N -0.807 119.177 119.914 0.118 0.000 2.841 78 V HA 0.858 5.160 4.120 -0.004 -0.185 0.310 78 V C -1.613 174.563 176.094 0.136 0.000 1.090 78 V CA -2.346 59.975 62.300 0.036 0.000 0.930 78 V CB 3.034 34.796 31.823 -0.101 0.000 1.014 78 V HN 0.332 8.651 8.190 0.214 0.000 0.425 79 T N 6.961 121.578 114.554 0.105 0.000 2.770 79 T HA 0.427 5.031 4.350 0.216 -0.124 0.283 79 T C -0.696 174.082 174.700 0.129 0.000 0.988 79 T CA 0.059 62.249 62.100 0.150 0.000 0.957 79 T CB 1.526 70.461 68.868 0.111 0.000 0.930 79 T HN -0.219 8.061 8.240 0.067 0.000 0.443 80 I N 9.233 129.915 120.570 0.186 0.000 2.307 80 I HA 0.415 4.831 4.170 0.066 -0.206 0.289 80 I C -1.256 174.956 176.117 0.158 0.000 1.021 80 I CA -1.066 60.310 61.300 0.127 0.000 1.224 80 I CB 0.859 38.907 38.000 0.080 0.000 1.376 80 I HN 0.261 8.649 8.210 0.297 0.000 0.470 81 T N 9.047 123.674 114.554 0.121 0.000 2.767 81 T HA 0.353 4.738 4.350 0.058 0.000 0.284 81 T C -0.186 174.559 174.700 0.075 0.000 0.973 81 T CA -0.439 61.707 62.100 0.076 0.000 0.996 81 T CB 1.429 70.326 68.868 0.048 0.000 0.927 81 T HN -0.029 8.280 8.240 0.115 0.000 0.456 82 G N 4.214 113.026 108.800 0.020 0.000 2.504 82 G HA2 0.206 4.192 3.960 0.043 0.000 0.288 82 G HA3 0.206 4.157 3.960 -0.015 0.000 0.288 82 G C -1.722 173.154 174.900 -0.040 0.000 1.182 82 G CA -0.894 44.208 45.100 0.003 0.000 0.894 82 G HN 0.354 8.615 8.290 -0.049 0.000 0.521 83 T N -2.705 111.822 114.554 -0.045 0.000 2.903 83 T HA 0.242 4.617 4.350 0.041 0.000 0.299 83 T C -0.537 174.194 174.700 0.052 0.000 1.093 83 T CA -2.084 60.029 62.100 0.022 0.000 1.002 83 T CB 2.146 71.032 68.868 0.032 0.000 1.127 83 T HN -0.018 8.164 8.240 -0.096 0.000 0.488 84 S N 1.610 117.411 115.700 0.169 0.000 2.568 84 S HA -0.075 4.445 4.470 0.083 0.000 0.282 84 S C 0.565 175.189 174.600 0.040 0.000 1.338 84 S CA 0.297 58.575 58.200 0.130 0.000 1.045 84 S CB 0.810 64.148 63.200 0.229 0.000 0.873 84 S HN 0.216 8.695 8.310 0.281 0.000 0.516 85 Q N 0.353 120.146 119.800 -0.012 0.000 2.591 85 Q HA -0.221 4.110 4.340 -0.016 0.000 0.219 85 Q C -0.271 175.696 176.000 -0.056 0.000 0.981 85 Q CA 1.899 57.685 55.803 -0.028 0.000 0.945 85 Q CB -0.435 28.284 28.738 -0.031 0.000 0.985 85 Q HN 0.601 8.864 8.270 -0.011 0.000 0.542 86 N N -3.727 114.912 118.700 -0.102 0.000 2.474 86 N HA -0.013 4.639 4.740 -0.146 0.000 0.224 86 N C -0.639 174.768 175.510 -0.172 0.000 1.092 86 N CA 0.597 53.525 53.050 -0.204 0.000 0.844 86 N CB 1.233 39.483 38.487 -0.394 0.000 1.381 86 N HN -0.232 7.957 8.380 -0.080 0.144 0.458 87 W N 1.821 123.105 121.300 -0.027 0.000 2.351 87 W HA 0.085 4.730 4.660 -0.025 0.000 0.421 87 W C -0.516 175.982 176.519 -0.035 0.000 1.000 87 W CA -0.279 57.049 57.345 -0.028 0.000 1.610 87 W CB -1.777 27.666 29.460 -0.028 0.000 1.700 87 W HN -0.157 8.050 8.180 0.045 0.000 0.351 88 T N 4.851 119.489 114.554 0.140 0.000 2.795 88 T HA 0.453 4.835 4.350 0.053 0.000 0.282 88 T C -1.122 173.611 174.700 0.055 0.000 0.980 88 T CA -2.488 59.648 62.100 0.060 0.000 1.012 88 T CB 1.541 70.411 68.868 0.004 0.000 0.936 88 T HN -0.489 7.794 8.240 0.105 0.020 0.457 89 P HA -0.063 4.504 4.420 0.030 -0.128 0.216 89 P C 0.005 177.306 177.300 0.002 0.000 1.150 89 P CA 2.292 65.402 63.100 0.016 0.000 0.837 89 P CB 0.118 31.818 31.700 -0.001 0.000 0.786 90 D N -3.375 117.013 120.400 -0.020 0.000 2.144 90 D HA -0.156 4.470 4.640 -0.024 0.000 0.199 90 D C 2.006 178.299 176.300 -0.011 0.000 0.984 90 D CA 2.428 56.412 54.000 -0.027 0.000 0.834 90 D CB -0.624 40.143 40.800 -0.054 0.000 0.955 90 D HN 0.313 8.654 8.370 -0.035 0.008 0.465 91 L N -4.347 116.874 121.223 -0.003 0.000 2.529 91 L HA 0.086 4.425 4.340 -0.001 0.000 0.223 91 L C 0.577 177.467 176.870 0.034 0.000 1.113 91 L CA 0.594 55.438 54.840 0.006 0.000 0.861 91 L CB 0.415 42.471 42.059 -0.005 0.000 1.012 91 L HN -0.789 7.438 8.230 -0.005 0.000 0.461 92 T N -4.133 110.455 114.554 0.058 0.000 2.896 92 T HA 0.169 4.569 4.350 0.084 0.000 0.297 92 T C -1.964 172.775 174.700 0.065 0.000 1.108 92 T CA -2.328 59.830 62.100 0.097 0.000 1.004 92 T CB 2.168 71.165 68.868 0.215 0.000 1.159 92 T HN -0.143 7.887 8.240 0.048 0.238 0.499 93 N N 0.984 119.715 118.700 0.053 0.000 2.458 93 N HA -0.117 4.631 4.740 0.014 0.000 0.270 93 N C -0.661 174.849 175.510 -0.001 0.000 1.102 93 N CA -0.615 52.446 53.050 0.019 0.000 0.967 93 N CB 0.335 38.829 38.487 0.011 0.000 1.078 93 N HN 0.109 8.530 8.380 0.067 0.000 0.471 94 L N 3.675 124.892 121.223 -0.010 0.000 2.615 94 L HA -0.076 4.241 4.340 -0.038 0.000 0.271 94 L C -0.726 176.110 176.870 -0.057 0.000 1.183 94 L CA 0.918 55.739 54.840 -0.032 0.000 0.933 94 L CB 0.308 42.355 42.059 -0.020 0.000 1.199 94 L HN 0.260 8.487 8.230 -0.004 0.000 0.487 95 M N 6.155 125.692 119.600 -0.104 0.000 2.383 95 M HA 0.269 4.698 4.480 -0.084 0.000 0.325 95 M C 0.164 176.386 176.300 -0.131 0.000 1.092 95 M CA -0.435 54.792 55.300 -0.121 0.000 0.961 95 M CB 2.332 34.829 32.600 -0.172 0.000 1.672 95 M HN 0.009 8.219 8.290 -0.134 0.000 0.438 96 T N 4.163 118.659 114.554 -0.096 0.000 2.851 96 T HA -0.102 4.199 4.350 -0.080 0.000 0.262 96 T C 1.596 176.232 174.700 -0.106 0.000 1.043 96 T CA 3.239 65.288 62.100 -0.085 0.000 1.140 96 T CB 0.222 69.056 68.868 -0.056 0.000 0.872 96 T HN 0.300 8.493 8.240 -0.079 0.000 0.446 97 R N -0.142 120.290 120.500 -0.113 0.000 2.240 97 R HA -0.128 4.155 4.340 -0.095 0.000 0.203 97 R C 0.621 176.811 176.300 -0.184 0.000 1.011 97 R CA 1.428 57.458 56.100 -0.117 0.000 1.007 97 R CB -0.142 30.105 30.300 -0.088 0.000 0.911 97 R HN -0.228 7.980 8.270 -0.104 0.000 0.468 98 Q N -2.217 117.422 119.800 -0.267 0.000 2.415 98 Q HA -0.075 4.008 4.340 -0.429 0.000 0.206 98 Q C -0.496 175.173 176.000 -0.551 0.000 0.946 98 Q CA -0.567 54.948 55.803 -0.480 0.000 0.951 98 Q CB 0.028 28.389 28.738 -0.628 0.000 1.026 98 Q HN -0.181 7.913 8.270 -0.235 0.035 0.510 99 L N -0.513 120.516 121.223 -0.323 0.000 2.439 99 L HA -0.134 4.044 4.340 -0.270 0.000 0.269 99 L C 0.894 177.651 176.870 -0.188 0.000 1.179 99 L CA -0.181 54.514 54.840 -0.241 0.000 0.828 99 L CB 0.261 42.233 42.059 -0.146 0.000 1.106 99 L HN -0.955 7.041 8.230 -0.243 0.088 0.467 100 L N -0.507 120.638 121.223 -0.130 0.000 2.460 100 L HA -0.009 4.305 4.340 -0.043 0.000 0.166 100 L C -0.042 176.781 176.870 -0.078 0.000 1.296 100 L CA 0.231 55.033 54.840 -0.065 0.000 2.800 100 L CB -0.119 41.932 42.059 -0.013 0.000 2.761 100 L HN -0.168 7.995 8.230 -0.111 0.000 0.936 101 D N -0.128 120.207 120.400 -0.108 0.000 2.357 101 D HA 0.142 4.792 4.640 0.018 0.000 0.242 101 D C -1.297 174.925 176.300 -0.131 0.000 1.153 101 D CA -0.622 53.335 54.000 -0.072 0.000 0.918 101 D CB -0.159 40.639 40.800 -0.003 0.000 1.181 101 D HN -0.050 8.239 8.370 -0.136 0.000 0.435 102 P HA -0.107 4.312 4.420 -0.002 0.000 0.272 102 P C -1.662 175.646 177.300 0.013 0.000 1.243 102 P CA 0.089 63.209 63.100 0.033 0.000 0.803 102 P CB 0.566 32.330 31.700 0.106 0.000 0.974 103 A N -1.015 121.841 122.820 0.060 0.000 2.302 103 A HA -0.049 4.300 4.320 0.048 0.000 0.285 103 A C -1.176 176.549 177.584 0.234 0.000 1.105 103 A CA -0.881 51.220 52.037 0.106 0.000 0.816 103 A CB 1.297 20.351 19.000 0.091 0.000 1.067 103 A HN -0.164 8.020 8.150 0.056 0.000 0.489 104 A N 1.325 124.351 122.820 0.345 0.000 2.340 104 A HA 0.231 4.706 4.320 0.258 0.000 0.268 104 A C -1.623 176.074 177.584 0.188 0.000 1.100 104 A CA -0.834 51.391 52.037 0.314 0.000 0.803 104 A CB 1.293 20.584 19.000 0.485 0.000 1.043 104 A HN -0.084 8.279 8.150 0.354 0.000 0.488 105 I N 0.176 120.733 120.570 -0.022 0.000 2.433 105 I HA 0.289 4.596 4.170 0.229 0.000 0.292 105 I C -1.459 174.623 176.117 -0.057 0.000 1.001 105 I CA -0.820 60.524 61.300 0.074 0.000 1.119 105 I CB 2.488 40.535 38.000 0.079 0.000 1.289 105 I HN -0.013 8.148 8.210 -0.083 0.000 0.438 106 F N 4.570 124.725 119.950 0.343 0.000 2.507 106 F HA 0.424 5.246 4.527 0.493 0.000 0.325 106 F C -1.628 174.417 175.800 0.410 0.000 1.116 106 F CA -1.726 56.492 58.000 0.363 0.000 0.930 106 F CB 3.598 42.669 39.000 0.118 0.000 1.146 106 F HN 0.029 8.665 8.300 0.560 0.000 0.447 107 W N -0.081 121.364 121.300 0.242 0.000 3.274 107 W HA 0.644 5.486 4.660 0.125 -0.107 0.327 107 W C -2.609 173.991 176.519 0.135 0.000 1.172 107 W CA -1.851 55.581 57.345 0.145 0.000 1.217 107 W CB 2.645 32.161 29.460 0.094 0.000 1.376 107 W HN 0.185 8.410 8.180 0.076 0.000 0.507 108 R N 2.798 123.386 120.500 0.146 0.000 2.387 108 R HA 0.323 4.584 4.340 -0.131 0.000 0.314 108 R C -0.966 175.391 176.300 0.095 0.000 0.958 108 R CA -1.526 54.583 56.100 0.014 0.000 0.846 108 R CB 3.236 33.554 30.300 0.030 0.000 1.147 108 R HN -0.043 8.359 8.270 0.220 0.000 0.447 109 K N 6.179 126.608 120.400 0.049 0.000 2.127 109 K HA -0.004 4.425 4.320 0.181 0.000 0.240 109 K C 1.523 178.164 176.600 0.068 0.000 1.024 109 K CA -0.946 55.410 56.287 0.116 0.000 0.918 109 K CB 0.626 33.200 32.500 0.123 0.000 1.108 109 K HN 0.553 8.767 8.250 -0.060 0.000 0.485 110 E N 0.721 120.965 120.200 0.073 0.000 2.072 110 E HA -0.193 4.186 4.350 0.048 0.000 0.190 110 E C 0.216 176.838 176.600 0.036 0.000 0.982 110 E CA 2.527 58.957 56.400 0.051 0.000 0.803 110 E CB -0.192 29.539 29.700 0.052 0.000 0.755 110 E HN 0.490 8.905 8.360 0.092 0.000 0.453 111 D N -3.159 117.262 120.400 0.035 0.000 2.325 111 D HA 0.145 4.797 4.640 0.019 0.000 0.225 111 D C -1.098 175.208 176.300 0.010 0.000 1.096 111 D CA -0.018 53.995 54.000 0.022 0.000 0.844 111 D CB -0.215 40.599 40.800 0.025 0.000 0.925 111 D HN 0.012 8.410 8.370 0.046 0.000 0.513 112 S N -0.244 115.459 115.700 0.004 0.000 2.532 112 S HA 0.171 4.629 4.470 -0.020 0.000 0.299 112 S C -1.078 173.512 174.600 -0.017 0.000 1.105 112 S CA -0.550 57.638 58.200 -0.021 0.000 1.018 112 S CB 2.468 65.633 63.200 -0.058 0.000 1.021 112 S HN -0.755 7.350 8.310 0.015 0.214 0.483 113 D N 2.250 122.641 120.400 -0.015 0.000 2.349 113 D HA 0.020 4.659 4.640 -0.001 0.000 0.214 113 D C -0.848 175.448 176.300 -0.008 0.000 1.063 113 D CA 0.451 54.446 54.000 -0.007 0.000 0.847 113 D CB 0.554 41.351 40.800 -0.004 0.000 0.933 113 D HN 0.241 8.601 8.370 -0.017 0.000 0.513 114 A N -0.265 122.542 122.820 -0.021 0.000 2.331 114 A HA 0.344 4.681 4.320 0.028 0.000 0.320 114 A C -0.485 177.073 177.584 -0.043 0.000 1.138 114 A CA -1.038 50.998 52.037 -0.001 0.000 0.790 114 A CB 1.516 20.517 19.000 0.003 0.000 1.206 114 A HN -0.541 7.508 8.150 -0.036 0.080 0.470 115 M N 0.837 120.451 119.600 0.023 0.000 2.277 115 M HA 0.335 4.785 4.480 -0.267 -0.130 0.350 115 M C -1.085 175.209 176.300 -0.010 0.000 1.180 115 M CA -0.339 54.922 55.300 -0.065 0.000 1.103 115 M CB 1.317 33.964 32.600 0.077 0.000 1.577 115 M HN 0.085 8.433 8.290 0.097 0.000 0.459 116 D N 2.464 122.560 120.400 -0.507 0.000 2.193 116 D HA 0.284 4.793 4.640 -0.219 0.000 0.244 116 D C -1.426 174.808 176.300 -0.111 0.000 1.064 116 D CA -0.464 53.295 54.000 -0.403 0.000 0.845 116 D CB 2.719 43.138 40.800 -0.636 0.000 1.148 116 D HN -0.327 7.396 8.370 -1.078 0.000 0.464 117 W N 3.223 124.437 121.300 -0.144 0.000 3.032 117 W HA 0.669 5.416 4.660 -0.096 -0.144 0.341 117 W C -2.166 174.236 176.519 -0.194 0.000 1.202 117 W CA -2.606 54.588 57.345 -0.252 0.000 1.132 117 W CB 2.250 31.243 29.460 -0.779 0.000 1.465 117 W HN -0.567 7.434 8.180 -0.536 -0.143 0.576 118 N N 1.661 120.275 118.700 -0.143 0.000 2.421 118 N HA 0.004 4.623 4.740 -0.201 0.000 0.260 118 N C 0.401 175.829 175.510 -0.136 0.000 1.173 118 N CA -0.165 52.794 53.050 -0.153 0.000 0.960 118 N CB -0.725 37.738 38.487 -0.040 0.000 1.273 118 N HN 0.043 8.358 8.380 -0.108 0.000 0.497 119 E N 6.019 126.007 120.200 -0.353 0.000 2.107 119 E HA -0.271 4.168 4.350 0.149 0.000 0.191 119 E C 1.148 177.675 176.600 -0.121 0.000 0.982 119 E CA 3.939 60.239 56.400 -0.168 0.000 0.809 119 E CB -0.371 29.150 29.700 -0.298 0.000 0.756 119 E HN -0.203 7.865 8.360 -0.487 0.000 0.459 120 A N -0.398 122.330 122.820 -0.154 0.000 1.877 120 A HA -0.318 3.919 4.320 -0.139 0.000 0.216 120 A C 1.652 179.092 177.584 -0.240 0.000 1.186 120 A CA 3.453 55.399 52.037 -0.151 0.000 0.620 120 A CB -1.036 17.897 19.000 -0.111 0.000 0.822 120 A HN 0.334 8.382 8.150 -0.171 0.000 0.443 121 D N -1.417 118.840 120.400 -0.238 0.000 2.117 121 D HA -0.286 4.068 4.640 -0.476 0.000 0.198 121 D C 1.859 177.431 176.300 -1.214 0.000 0.982 121 D CA 3.144 56.858 54.000 -0.476 0.000 0.828 121 D CB -0.813 39.986 40.800 -0.003 0.000 0.967 121 D HN -0.207 8.078 8.370 -0.142 0.000 0.464 122 A N -0.425 122.137 122.820 -0.430 0.000 1.930 122 A HA -0.284 4.049 4.320 0.023 0.000 0.217 122 A C 1.618 179.080 177.584 -0.203 0.000 1.175 122 A CA 2.898 54.866 52.037 -0.115 0.000 0.627 122 A CB -0.205 19.016 19.000 0.369 0.000 0.815 122 A HN -0.302 7.753 8.150 -0.158 0.000 0.443 123 L N -0.856 120.236 121.223 -0.219 0.000 2.042 123 L HA -0.391 3.859 4.340 -0.150 0.000 0.210 123 L C 1.317 178.080 176.870 -0.179 0.000 1.076 123 L CA 3.090 57.830 54.840 -0.167 0.000 0.749 123 L CB -0.556 41.429 42.059 -0.124 0.000 0.893 123 L HN 0.593 8.575 8.230 -0.194 0.132 0.432 124 E N -0.985 119.023 120.200 -0.321 0.000 2.077 124 E HA -0.334 3.989 4.350 -0.046 0.000 0.193 124 E C 2.180 178.825 176.600 0.074 0.000 0.989 124 E CA 2.805 59.113 56.400 -0.154 0.000 0.800 124 E CB -0.165 29.433 29.700 -0.170 0.000 0.746 124 E HN -0.671 7.404 8.360 -0.476 0.000 0.452 125 F N -4.450 115.582 119.950 0.137 0.000 2.748 125 F HA 0.004 4.613 4.527 0.135 0.000 0.299 125 F C 1.914 177.827 175.800 0.188 0.000 1.154 125 F CA -1.303 56.799 58.000 0.169 0.000 1.446 125 F CB -1.516 37.614 39.000 0.217 0.000 1.112 125 F HN -0.635 7.050 8.300 -0.882 0.086 0.584 126 G N 0.651 109.585 108.800 0.223 0.000 2.424 126 G HA2 -0.307 3.825 3.960 0.287 0.000 0.214 126 G HA3 -0.307 3.546 3.960 -0.179 0.000 0.214 126 G C 0.929 175.778 174.900 -0.085 0.000 1.202 126 G CA 1.749 46.876 45.100 0.046 0.000 0.793 126 G HN -0.225 7.900 8.290 0.089 0.219 0.534 127 E N 1.085 121.264 120.200 -0.034 0.000 2.110 127 E HA -0.341 4.016 4.350 0.012 0.000 0.193 127 E C 2.559 179.203 176.600 0.073 0.000 0.988 127 E CA 3.173 59.588 56.400 0.025 0.000 0.804 127 E CB -0.553 29.183 29.700 0.060 0.000 0.745 127 E HN -0.757 7.593 8.360 -0.016 0.000 0.458 128 R N -2.710 117.860 120.500 0.117 0.000 2.081 128 R HA -0.279 4.122 4.340 0.103 0.000 0.235 128 R C 2.067 178.438 176.300 0.118 0.000 1.131 128 R CA 1.982 58.159 56.100 0.128 0.000 0.960 128 R CB -0.363 30.044 30.300 0.179 0.000 0.856 128 R HN -0.769 7.585 8.270 0.140 0.000 0.436 129 L N -1.119 120.194 121.223 0.149 0.000 2.201 129 L HA -0.173 4.260 4.340 0.155 0.000 0.212 129 L C 1.893 178.832 176.870 0.115 0.000 1.105 129 L CA 2.331 57.269 54.840 0.163 0.000 0.775 129 L CB -0.682 41.520 42.059 0.240 0.000 0.913 129 L HN -0.547 7.703 8.230 0.175 0.085 0.440 130 S N -2.201 113.551 115.700 0.088 0.000 2.419 130 S HA -0.303 4.256 4.470 0.149 0.000 0.233 130 S C 1.961 176.591 174.600 0.050 0.000 1.016 130 S CA 3.456 61.719 58.200 0.104 0.000 0.974 130 S CB -0.592 62.694 63.200 0.144 0.000 0.786 130 S HN -0.275 7.923 8.310 0.067 0.152 0.492 131 D N 1.642 122.066 120.400 0.040 0.000 2.278 131 D HA -0.047 4.597 4.640 0.007 0.000 0.228 131 D C 2.444 178.730 176.300 -0.022 0.000 1.020 131 D CA 2.265 56.272 54.000 0.012 0.000 0.922 131 D CB 0.091 40.907 40.800 0.027 0.000 1.051 131 D HN -0.729 7.649 8.370 0.057 0.026 0.452 132 L N -0.721 120.500 121.223 -0.003 0.000 2.171 132 L HA -0.378 3.949 4.340 -0.021 0.000 0.216 132 L C 2.266 179.097 176.870 -0.065 0.000 1.084 132 L CA 2.915 57.744 54.840 -0.018 0.000 0.771 132 L CB -1.454 40.609 42.059 0.008 0.000 0.890 132 L HN -0.463 7.779 8.230 0.020 0.000 0.437 133 A N -2.308 120.443 122.820 -0.116 0.000 1.897 133 A HA -0.245 3.906 4.320 -0.282 0.000 0.215 133 A C 1.153 178.456 177.584 -0.468 0.000 1.181 133 A CA 2.600 54.408 52.037 -0.383 0.000 0.620 133 A CB -0.318 18.327 19.000 -0.593 0.000 0.821 133 A HN -0.417 7.658 8.150 -0.062 0.038 0.443 134 K N -4.925 115.308 120.400 -0.278 0.000 2.283 134 K HA -0.194 3.974 4.320 -0.253 0.000 0.202 134 K C 1.414 177.941 176.600 -0.122 0.000 1.048 134 K CA 1.844 58.015 56.287 -0.193 0.000 0.948 134 K CB -0.116 32.330 32.500 -0.090 0.000 0.742 134 K HN -0.021 8.016 8.250 -0.189 0.100 0.458 135 I N -9.008 111.504 120.570 -0.098 0.000 3.228 135 I HA 0.121 4.266 4.170 -0.042 0.000 0.279 135 I C 0.291 176.382 176.117 -0.044 0.000 1.221 135 I CA 0.066 61.334 61.300 -0.053 0.000 1.458 135 I CB 0.801 38.779 38.000 -0.036 0.000 1.105 135 I HN -0.893 7.121 8.210 -0.106 0.133 0.445 136 R N 1.222 121.688 120.500 -0.056 0.000 2.393 136 R HA 0.168 4.509 4.340 0.001 0.000 0.315 136 R C -0.297 176.017 176.300 0.023 0.000 0.952 136 R CA -0.803 55.291 56.100 -0.010 0.000 0.842 136 R CB 1.652 31.954 30.300 0.004 0.000 1.163 136 R HN -0.524 7.587 8.270 -0.097 0.101 0.450 137 K N 3.643 124.077 120.400 0.056 0.000 2.439 137 K HA -0.160 4.257 4.320 0.162 0.000 0.197 137 K C -1.170 175.538 176.600 0.179 0.000 1.041 137 K CA 2.019 58.382 56.287 0.126 0.000 0.970 137 K CB 0.644 33.189 32.500 0.075 0.000 0.773 137 K HN 0.490 8.762 8.250 0.037 0.000 0.479 138 V N -3.769 116.206 119.914 0.102 0.000 2.888 138 V HA 0.790 5.099 4.120 -0.021 -0.202 0.309 138 V C -1.963 174.073 176.094 -0.096 0.000 1.114 138 V CA -2.726 59.557 62.300 -0.028 0.000 0.940 138 V CB 2.761 34.511 31.823 -0.122 0.000 1.021 138 V HN -0.879 7.300 8.190 0.075 0.057 0.426 139 M N 7.417 126.884 119.600 -0.223 0.000 2.433 139 M HA 0.425 4.785 4.480 -0.200 0.000 0.290 139 M C -2.333 173.669 176.300 -0.498 0.000 1.173 139 M CA -0.452 54.688 55.300 -0.266 0.000 0.905 139 M CB 4.410 36.967 32.600 -0.072 0.000 1.692 139 M HN -0.022 8.118 8.290 -0.249 0.000 0.462 140 Y N 2.021 122.172 120.300 -0.249 0.000 2.360 140 Y HA 0.635 5.398 4.550 0.017 -0.203 0.337 140 Y C -0.203 175.443 175.900 -0.424 0.000 1.039 140 Y CA -1.466 56.537 58.100 -0.163 0.000 1.109 140 Y CB 2.141 40.556 38.460 -0.075 0.000 1.201 140 Y HN 0.019 8.238 8.280 -0.103 0.000 0.458 141 F N 0.679 120.729 119.950 0.166 0.000 2.532 141 F HA 0.174 4.733 4.527 0.053 0.000 0.321 141 F C -1.349 174.517 175.800 0.111 0.000 1.089 141 F CA -1.013 57.028 58.000 0.067 0.000 0.926 141 F CB 3.528 42.489 39.000 -0.065 0.000 1.168 141 F HN 0.151 8.704 8.300 0.421 0.000 0.459 142 L N 1.565 122.926 121.223 0.229 0.000 2.275 142 L HA 0.351 4.831 4.340 0.233 0.000 0.288 142 L C -1.079 175.884 176.870 0.156 0.000 1.046 142 L CA -0.357 54.597 54.840 0.189 0.000 0.805 142 L CB 0.949 43.081 42.059 0.123 0.000 1.193 142 L HN -0.141 8.208 8.230 0.199 0.000 0.426 143 I N 1.529 122.211 120.570 0.187 0.000 2.569 143 I HA 0.712 5.129 4.170 0.048 -0.218 0.296 143 I C -0.986 175.273 176.117 0.237 0.000 1.028 143 I CA -1.783 59.584 61.300 0.113 0.000 1.082 143 I CB 3.841 41.800 38.000 -0.068 0.000 1.264 143 I HN -0.078 8.302 8.210 0.285 0.000 0.429 144 T N 5.042 119.699 114.554 0.173 0.000 2.779 144 T HA 0.531 5.294 4.350 0.312 -0.225 0.280 144 T C -1.163 173.680 174.700 0.238 0.000 0.987 144 T CA -2.114 60.127 62.100 0.236 0.000 0.966 144 T CB 1.506 70.462 68.868 0.146 0.000 0.933 144 T HN -0.009 8.286 8.240 0.092 0.000 0.442 145 F N 7.654 127.652 119.950 0.080 0.000 2.420 145 F HA 0.121 4.699 4.527 0.085 0.000 0.352 145 F C 0.113 175.953 175.800 0.067 0.000 1.108 145 F CA 0.640 58.687 58.000 0.078 0.000 1.162 145 F CB 0.526 39.572 39.000 0.076 0.000 1.118 145 F HN 0.242 8.808 8.300 0.629 0.112 0.510 146 G N 4.730 113.621 108.800 0.152 0.000 2.582 146 G HA2 -0.006 4.024 3.960 0.116 0.000 0.232 146 G HA3 -0.006 4.007 3.960 0.087 0.000 0.232 146 G C -1.211 173.766 174.900 0.129 0.000 1.458 146 G CA -0.454 44.717 45.100 0.119 0.000 1.062 146 G HN -0.059 8.266 8.290 0.058 0.000 0.566 147 E N 0.879 121.136 120.200 0.094 0.000 2.174 147 E HA -0.049 4.359 4.350 0.096 0.000 0.282 147 E C 0.251 176.902 176.600 0.085 0.000 0.992 147 E CA 0.242 56.694 56.400 0.087 0.000 0.803 147 E CB 0.720 30.458 29.700 0.064 0.000 1.090 147 E HN 0.088 8.496 8.360 0.079 0.000 0.396 148 G N 3.413 112.268 108.800 0.091 0.000 2.154 148 G HA2 -0.235 3.769 3.960 0.073 0.000 0.186 148 G HA3 -0.235 3.770 3.960 0.075 0.000 0.186 148 G C -1.618 173.341 174.900 0.098 0.000 1.000 148 G CA -0.439 44.711 45.100 0.083 0.000 0.664 148 G HN 0.360 8.708 8.290 0.096 0.000 0.513 149 V N -3.933 116.064 119.914 0.138 0.000 2.409 149 V HA 0.287 4.490 4.120 0.137 0.000 0.291 149 V C -0.876 175.362 176.094 0.240 0.000 1.020 149 V CA -2.068 60.343 62.300 0.185 0.000 0.848 149 V CB 1.670 33.608 31.823 0.192 0.000 0.990 149 V HN -0.715 7.566 8.190 0.151 0.000 0.430 150 E N 6.360 126.673 120.200 0.188 0.000 2.390 150 E HA 0.145 4.560 4.350 0.109 0.000 0.261 150 E C 0.305 177.007 176.600 0.170 0.000 1.076 150 E CA -1.724 54.761 56.400 0.141 0.000 0.905 150 E CB -0.255 29.503 29.700 0.096 0.000 0.984 150 E HN -0.166 8.561 8.360 0.158 -0.273 0.427 151 P HA -0.227 4.030 4.420 -0.272 0.000 0.211 151 P C -0.440 176.846 177.300 -0.023 0.000 1.181 151 P CA 2.471 65.515 63.100 -0.092 0.000 0.929 151 P CB 0.099 31.744 31.700 -0.093 0.000 0.789 152 A N -4.681 118.156 122.820 0.028 0.000 2.507 152 A HA 0.127 4.485 4.320 0.063 0.000 0.270 152 A C -0.063 177.587 177.584 0.111 0.000 1.318 152 A CA -0.250 51.822 52.037 0.058 0.000 0.924 152 A CB -0.940 18.064 19.000 0.008 0.000 1.061 152 A HN -0.051 8.109 8.150 0.016 0.000 0.516 153 N N -1.902 116.892 118.700 0.157 0.000 2.362 153 N HA -0.110 4.683 4.740 0.088 0.000 0.204 153 N C -1.069 174.528 175.510 0.146 0.000 1.166 153 N CA 0.070 53.196 53.050 0.127 0.000 0.831 153 N CB 0.152 38.707 38.487 0.113 0.000 1.008 153 N HN -0.540 7.883 8.380 0.192 0.072 0.472 154 L N -0.352 120.999 121.223 0.213 0.000 2.295 154 L HA 0.198 4.598 4.340 0.099 0.000 0.285 154 L C -0.744 176.219 176.870 0.155 0.000 1.035 154 L CA -0.548 54.403 54.840 0.186 0.000 0.806 154 L CB 0.681 42.933 42.059 0.323 0.000 1.214 154 L HN -0.532 7.744 8.230 0.259 0.110 0.426 155 K N 5.883 126.341 120.400 0.096 0.000 2.471 155 K HA 0.253 4.631 4.320 0.096 0.000 0.252 155 K C -2.345 174.284 176.600 0.049 0.000 0.938 155 K CA -0.924 55.408 56.287 0.076 0.000 0.796 155 K CB 3.489 36.012 32.500 0.039 0.000 1.161 155 K HN -0.125 8.161 8.250 0.060 0.000 0.425 156 A N 6.426 129.285 122.820 0.065 0.000 2.285 156 A HA 0.396 4.670 4.320 -0.077 0.000 0.310 156 A C -2.523 175.036 177.584 -0.041 0.000 1.266 156 A CA -1.261 50.759 52.037 -0.028 0.000 0.832 156 A CB 1.881 20.845 19.000 -0.060 0.000 1.163 156 A HN 0.315 8.532 8.150 0.111 0.000 0.499 157 S N 3.244 118.919 115.700 -0.041 0.000 2.502 157 S HA 0.487 4.939 4.470 -0.030 0.000 0.304 157 S C -1.113 173.503 174.600 0.026 0.000 1.097 157 S CA -2.089 56.103 58.200 -0.015 0.000 1.045 157 S CB 1.677 64.880 63.200 0.005 0.000 1.019 157 S HN -0.163 8.119 8.310 -0.047 0.000 0.481 158 V N 2.919 122.872 119.914 0.065 0.000 2.487 158 V HA 0.433 4.713 4.120 0.267 0.000 0.298 158 V C -1.964 174.342 176.094 0.353 0.000 1.028 158 V CA -2.365 60.085 62.300 0.250 0.000 0.860 158 V CB 2.197 34.209 31.823 0.315 0.000 0.991 158 V HN -0.245 7.953 8.190 0.013 0.000 0.427 159 V N 5.717 125.842 119.914 0.351 0.000 2.498 159 V HA -0.006 4.265 4.120 0.251 0.000 0.279 159 V C -1.540 174.806 176.094 0.419 0.000 1.048 159 V CA 0.817 63.295 62.300 0.298 0.000 0.967 159 V CB 0.247 32.164 31.823 0.158 0.000 0.988 159 V HN -0.238 8.145 8.190 0.322 0.000 0.473 160 F N 6.833 126.836 119.950 0.089 0.000 2.577 160 F HA 0.479 5.245 4.527 0.108 -0.174 0.318 160 F C -1.286 174.542 175.800 0.047 0.000 1.065 160 F CA -1.995 56.062 58.000 0.095 0.000 0.929 160 F CB 4.942 44.017 39.000 0.125 0.000 1.237 160 F HN 0.119 8.660 8.300 0.402 0.000 0.468 161 N N 1.577 120.348 118.700 0.118 0.000 2.426 161 N HA 0.139 4.920 4.740 0.068 0.000 0.257 161 N C -1.793 173.778 175.510 0.103 0.000 1.002 161 N CA -0.385 52.703 53.050 0.065 0.000 0.942 161 N CB 1.849 40.322 38.487 -0.025 0.000 1.112 161 N HN -0.072 8.317 8.380 0.015 0.000 0.499 162 Q N 7.247 127.105 119.800 0.097 0.000 2.278 162 Q HA 0.152 4.748 4.340 0.116 -0.187 0.257 162 Q C -1.652 174.382 176.000 0.056 0.000 0.928 162 Q CA -0.525 55.333 55.803 0.091 0.000 0.932 162 Q CB 1.663 30.451 28.738 0.084 0.000 1.221 162 Q HN -0.189 8.132 8.270 0.085 0.000 0.434 163 L N 0.000 121.254 121.223 0.052 0.000 2.949 163 L HA 0.000 4.355 4.340 0.025 0.000 0.249 163 L CA 0.000 54.860 54.840 0.033 0.000 0.813 163 L CB 0.000 42.076 42.059 0.028 0.000 0.961 163 L HN 0.000 8.269 8.230 0.065 0.000 0.502