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 3jx9_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXLKILATQF NGKLQTLTKQ EDELFDVVRL LAQALVGQGK VYLDAYGEFE DATA SEQUENCE GLYPXLSDGP DQXKRVTKIK DHKTLHAVDR VLIFTPDTER SDLLASLARY DATA SEQUENCE DAWHTPYSII TLGDVTETLE RSIAPLALKF DKGLLPAEDG SRHGLPSLAL DATA SEQUENCE GAFLLTHILT QLQEXTEEW 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 0 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 0 G HA3 0.000 3.969 3.960 0.014 0.000 0.244 0 G C 0.000 174.904 174.900 0.007 0.000 0.946 0 G CA 0.000 45.103 45.100 0.006 0.000 0.502 3 K N 0.403 120.810 120.400 0.011 0.000 2.097 3 K HA 0.031 4.360 4.320 0.014 0.000 0.206 3 K C 1.982 178.597 176.600 0.025 0.000 1.049 3 K CA 1.764 58.062 56.287 0.017 0.000 0.933 3 K CB -0.678 31.830 32.500 0.014 0.000 0.717 3 K HN 0.462 8.712 8.250 -0.000 0.000 0.442 4 I N 0.556 121.140 120.570 0.023 0.000 2.179 4 I HA -0.147 4.031 4.170 0.014 0.000 0.242 4 I C 2.456 178.600 176.117 0.045 0.000 1.088 4 I CA 1.226 62.544 61.300 0.030 0.000 1.357 4 I CB -1.202 36.811 38.000 0.023 0.000 1.051 4 I HN 0.243 8.453 8.210 -0.000 0.000 0.409 5 L N 1.324 122.571 121.223 0.041 0.000 2.046 5 L HA -0.124 4.224 4.340 0.014 0.000 0.208 5 L C 2.619 179.546 176.870 0.095 0.000 1.077 5 L CA 2.004 56.878 54.840 0.058 0.000 0.747 5 L CB -0.697 41.376 42.059 0.025 0.000 0.896 5 L HN 0.191 8.421 8.230 -0.000 0.000 0.432 6 A N -1.150 121.710 122.820 0.067 0.000 1.883 6 A HA -0.255 4.073 4.320 0.014 0.000 0.217 6 A C 2.381 180.041 177.584 0.125 0.000 1.186 6 A CA 2.556 54.648 52.037 0.091 0.000 0.624 6 A CB -1.364 17.665 19.000 0.049 0.000 0.822 6 A HN 0.601 8.751 8.150 -0.000 0.000 0.444 7 T N -3.111 111.493 114.554 0.082 0.000 2.857 7 T HA -0.132 4.226 4.350 0.014 0.000 0.266 7 T C 1.870 176.615 174.700 0.076 0.000 1.048 7 T CA 1.291 63.429 62.100 0.063 0.000 1.139 7 T CB -0.312 68.579 68.868 0.038 0.000 0.874 7 T HN 0.405 8.645 8.240 -0.000 0.000 0.455 8 Q N 0.177 120.038 119.800 0.102 0.000 2.050 8 Q HA -0.009 4.340 4.340 0.014 0.000 0.202 8 Q C 2.014 178.124 176.000 0.183 0.000 0.980 8 Q CA 1.283 57.159 55.803 0.122 0.000 0.840 8 Q CB -0.692 28.121 28.738 0.124 0.000 0.898 8 Q HN 0.640 8.910 8.270 -0.000 0.000 0.424 9 F N 2.282 122.275 119.950 0.073 0.000 2.134 9 F HA -0.207 4.328 4.527 0.014 0.000 0.299 9 F C 2.038 177.818 175.800 -0.033 0.000 1.097 9 F CA 1.645 59.691 58.000 0.078 0.000 1.264 9 F CB -0.350 38.685 39.000 0.059 0.000 1.001 9 F HN 0.116 8.416 8.300 -0.000 0.000 0.479 10 N N 0.343 119.048 118.700 0.008 0.000 2.223 10 N HA -0.102 4.647 4.740 0.014 0.000 0.185 10 N C 2.105 177.516 175.510 -0.164 0.000 1.016 10 N CA 1.480 54.453 53.050 -0.128 0.000 0.863 10 N CB -0.840 37.629 38.487 -0.030 0.000 0.983 10 N HN 0.356 8.736 8.380 -0.000 0.000 0.429 11 G N 0.250 109.000 108.800 -0.084 0.000 2.440 11 G HA2 -0.317 3.651 3.960 0.014 0.000 0.218 11 G HA3 -0.317 3.651 3.960 0.014 0.000 0.218 11 G C 1.663 176.485 174.900 -0.129 0.000 1.154 11 G CA 1.245 46.301 45.100 -0.072 0.000 0.767 11 G HN 0.356 8.646 8.290 -0.000 0.000 0.552 12 K N 0.487 120.770 120.400 -0.195 0.000 2.057 12 K HA 0.130 4.459 4.320 0.014 0.000 0.206 12 K C 2.492 178.839 176.600 -0.422 0.000 1.050 12 K CA 0.755 56.856 56.287 -0.310 0.000 0.935 12 K CB -0.620 31.599 32.500 -0.468 0.000 0.715 12 K HN 0.335 8.585 8.250 -0.000 0.000 0.439 13 L N 0.556 121.441 121.223 -0.563 0.000 2.043 13 L HA -0.290 4.058 4.340 0.014 0.000 0.212 13 L C 2.622 179.307 176.870 -0.307 0.000 1.075 13 L CA 1.757 56.277 54.840 -0.533 0.000 0.752 13 L CB -0.548 41.130 42.059 -0.636 0.000 0.891 13 L HN 0.369 8.599 8.230 -0.000 0.000 0.432 14 Q N -0.635 119.029 119.800 -0.228 0.000 2.084 14 Q HA -0.191 4.158 4.340 0.014 0.000 0.202 14 Q C 2.292 178.222 176.000 -0.118 0.000 0.978 14 Q CA 2.191 57.909 55.803 -0.141 0.000 0.844 14 Q CB -0.217 28.460 28.738 -0.102 0.000 0.898 14 Q HN 0.676 8.946 8.270 -0.000 0.000 0.426 15 T N -0.997 113.483 114.554 -0.125 0.000 2.867 15 T HA -0.059 4.299 4.350 0.014 0.000 0.268 15 T C 1.848 176.486 174.700 -0.104 0.000 1.057 15 T CA 0.571 62.614 62.100 -0.095 0.000 1.136 15 T CB -0.270 68.552 68.868 -0.077 0.000 0.874 15 T HN 0.139 8.379 8.240 -0.000 0.000 0.466 16 L N 1.877 123.012 121.223 -0.147 0.000 2.083 16 L HA -0.067 4.282 4.340 0.014 0.000 0.209 16 L C 3.268 180.072 176.870 -0.111 0.000 1.083 16 L CA 1.775 56.535 54.840 -0.133 0.000 0.752 16 L CB -0.972 40.989 42.059 -0.163 0.000 0.899 16 L HN 0.559 8.789 8.230 -0.000 0.000 0.433 17 T N -3.519 110.969 114.554 -0.111 0.000 2.995 17 T HA -0.151 4.207 4.350 0.014 0.000 0.269 17 T C 1.636 176.297 174.700 -0.066 0.000 1.091 17 T CA 0.657 62.701 62.100 -0.095 0.000 1.128 17 T CB -0.181 68.639 68.868 -0.080 0.000 0.891 17 T HN 0.274 8.514 8.240 -0.000 0.000 0.492 18 K N 0.883 121.250 120.400 -0.056 0.000 2.525 18 K HA 0.100 4.428 4.320 0.014 0.000 0.192 18 K C 1.412 177.997 176.600 -0.025 0.000 1.029 18 K CA 0.453 56.721 56.287 -0.032 0.000 1.029 18 K CB 0.072 32.555 32.500 -0.029 0.000 0.814 18 K HN 0.525 8.775 8.250 -0.000 0.000 0.503 19 Q N 0.408 120.183 119.800 -0.041 0.000 2.225 19 Q HA 0.050 4.399 4.340 0.014 0.000 0.259 19 Q C 0.838 176.820 176.000 -0.031 0.000 0.872 19 Q CA -0.149 55.636 55.803 -0.028 0.000 1.042 19 Q CB 0.714 29.429 28.738 -0.038 0.000 1.142 19 Q HN 0.260 8.530 8.270 -0.000 0.000 0.463 20 E N 1.178 121.359 120.200 -0.031 0.000 2.130 20 E HA -0.249 4.110 4.350 0.014 0.000 0.196 20 E C 0.617 177.251 176.600 0.057 0.000 0.998 20 E CA 1.307 57.675 56.400 -0.055 0.000 0.806 20 E CB 0.383 30.071 29.700 -0.020 0.000 0.738 20 E HN 0.378 8.738 8.360 -0.000 0.000 0.459 21 D N 0.406 120.886 120.400 0.133 0.000 2.097 21 D HA -0.154 4.494 4.640 0.014 0.000 0.195 21 D C 1.818 178.209 176.300 0.152 0.000 0.989 21 D CA 1.179 55.298 54.000 0.199 0.000 0.827 21 D CB -0.192 40.681 40.800 0.121 0.000 0.966 21 D HN 0.240 8.610 8.370 -0.000 0.000 0.456 22 E N 0.185 120.429 120.200 0.073 0.000 2.110 22 E HA -0.072 4.286 4.350 0.014 0.000 0.193 22 E C 2.244 178.870 176.600 0.043 0.000 0.988 22 E CA 0.317 56.746 56.400 0.047 0.000 0.804 22 E CB -0.128 29.580 29.700 0.014 0.000 0.745 22 E HN 0.235 8.595 8.360 -0.000 0.000 0.458 23 L N -0.489 120.743 121.223 0.014 0.000 2.093 23 L HA -0.128 4.221 4.340 0.014 0.000 0.208 23 L C 1.879 178.774 176.870 0.042 0.000 1.085 23 L CA 0.654 55.488 54.840 -0.009 0.000 0.755 23 L CB -0.151 41.856 42.059 -0.087 0.000 0.904 23 L HN 0.153 8.383 8.230 -0.000 0.000 0.435 24 F N 0.722 120.708 119.950 0.060 0.000 2.161 24 F HA -0.274 4.262 4.527 0.014 0.000 0.300 24 F C 2.297 178.116 175.800 0.032 0.000 1.089 24 F CA 1.408 59.440 58.000 0.054 0.000 1.282 24 F CB -0.537 38.490 39.000 0.045 0.000 1.010 24 F HN 0.177 8.477 8.300 -0.000 0.000 0.485 25 D N -0.302 120.229 120.400 0.219 0.000 2.149 25 D HA -0.146 4.502 4.640 0.014 0.000 0.198 25 D C 2.569 178.919 176.300 0.085 0.000 0.990 25 D CA 1.180 55.251 54.000 0.118 0.000 0.839 25 D CB -0.627 40.217 40.800 0.072 0.000 0.948 25 D HN 0.102 8.472 8.370 -0.000 0.000 0.460 26 V N 0.626 120.580 119.914 0.066 0.000 2.237 26 V HA -0.225 3.904 4.120 0.014 0.000 0.245 26 V C 2.684 178.810 176.094 0.053 0.000 1.046 26 V CA 1.196 63.516 62.300 0.033 0.000 1.007 26 V CB -0.564 31.257 31.823 -0.003 0.000 0.638 26 V HN 0.061 8.251 8.190 -0.000 0.000 0.445 27 V N -0.288 119.673 119.914 0.079 0.000 2.343 27 V HA -0.273 3.856 4.120 0.014 0.000 0.247 27 V C 2.576 178.735 176.094 0.108 0.000 1.051 27 V CA 2.168 64.514 62.300 0.076 0.000 1.036 27 V CB -0.801 31.065 31.823 0.072 0.000 0.654 27 V HN 0.456 8.646 8.190 -0.000 0.000 0.451 28 R N -0.667 119.919 120.500 0.144 0.000 2.096 28 R HA -0.143 4.205 4.340 0.014 0.000 0.235 28 R C 2.223 178.578 176.300 0.092 0.000 1.127 28 R CA 1.445 57.620 56.100 0.125 0.000 0.968 28 R CB -0.519 29.844 30.300 0.106 0.000 0.861 28 R HN 0.390 8.660 8.270 -0.000 0.000 0.440 29 L N 0.985 122.249 121.223 0.069 0.000 2.046 29 L HA -0.153 4.195 4.340 0.014 0.000 0.208 29 L C 1.853 178.756 176.870 0.056 0.000 1.077 29 L CA 1.706 56.575 54.840 0.048 0.000 0.747 29 L CB -0.279 41.797 42.059 0.028 0.000 0.896 29 L HN 0.144 8.374 8.230 -0.000 0.000 0.432 30 L N -0.771 120.487 121.223 0.058 0.000 2.056 30 L HA -0.132 4.217 4.340 0.014 0.000 0.207 30 L C 2.661 179.579 176.870 0.078 0.000 1.078 30 L CA 1.066 55.940 54.840 0.056 0.000 0.749 30 L CB -1.059 41.023 42.059 0.039 0.000 0.901 30 L HN 0.351 8.581 8.230 -0.000 0.000 0.433 31 A N -0.317 122.569 122.820 0.110 0.000 2.019 31 A HA -0.239 4.090 4.320 0.014 0.000 0.219 31 A C 2.217 179.939 177.584 0.229 0.000 1.164 31 A CA 1.397 53.553 52.037 0.197 0.000 0.644 31 A CB -0.420 18.732 19.000 0.254 0.000 0.805 31 A HN 0.482 8.632 8.150 -0.000 0.000 0.449 32 Q N -0.521 119.359 119.800 0.132 0.000 2.135 32 Q HA -0.147 4.202 4.340 0.014 0.000 0.204 32 Q C 2.397 178.441 176.000 0.073 0.000 0.981 32 Q CA 1.508 57.358 55.803 0.079 0.000 0.856 32 Q CB -0.454 28.313 28.738 0.048 0.000 0.902 32 Q HN 0.709 8.979 8.270 -0.000 0.000 0.425 33 A N 0.833 123.702 122.820 0.081 0.000 1.908 33 A HA -0.180 4.149 4.320 0.014 0.000 0.218 33 A C 1.983 179.617 177.584 0.084 0.000 1.181 33 A CA 1.276 53.354 52.037 0.070 0.000 0.627 33 A CB -0.665 18.366 19.000 0.052 0.000 0.818 33 A HN 0.335 8.485 8.150 -0.000 0.000 0.445 34 L N 0.266 121.575 121.223 0.143 0.000 2.376 34 L HA -0.090 4.258 4.340 0.014 0.000 0.219 34 L C 2.504 179.535 176.870 0.268 0.000 1.133 34 L CA 0.926 55.896 54.840 0.217 0.000 0.816 34 L CB -0.610 41.609 42.059 0.266 0.000 0.933 34 L HN 0.459 8.689 8.230 -0.000 0.000 0.449 35 V N -2.429 117.554 119.914 0.115 0.000 2.427 35 V HA 0.045 4.174 4.120 0.014 0.000 0.248 35 V C 1.453 177.518 176.094 -0.049 0.000 1.051 35 V CA 1.281 63.510 62.300 -0.117 0.000 1.048 35 V CB -1.224 30.436 31.823 -0.272 0.000 0.666 35 V HN 0.269 8.459 8.190 -0.000 0.000 0.456 36 G N -0.989 107.808 108.800 -0.005 0.000 2.945 36 G HA2 0.396 4.365 3.960 0.014 0.000 0.156 36 G HA3 0.396 4.365 3.960 0.014 0.000 0.156 36 G C 0.297 175.208 174.900 0.018 0.000 1.375 36 G CA 0.065 45.163 45.100 -0.003 0.000 1.039 36 G HN 0.246 8.536 8.290 -0.000 0.000 0.586 37 Q N -0.016 119.794 119.800 0.016 0.000 2.282 37 Q HA 0.216 4.565 4.340 0.014 0.000 0.206 37 Q C 1.146 177.165 176.000 0.032 0.000 0.878 37 Q CA -0.041 55.773 55.803 0.019 0.000 0.944 37 Q CB 0.447 29.189 28.738 0.007 0.000 1.100 37 Q HN 0.434 8.704 8.270 -0.000 0.000 0.509 38 G N 0.665 109.491 108.800 0.043 0.000 2.616 38 G HA2 0.374 4.342 3.960 0.014 0.000 0.268 38 G HA3 0.374 4.342 3.960 0.014 0.000 0.268 38 G C -0.175 174.741 174.900 0.026 0.000 1.213 38 G CA -0.313 44.825 45.100 0.064 0.000 0.926 38 G HN -0.025 8.265 8.290 -0.000 0.000 0.523 39 K N -1.269 119.133 120.400 0.004 0.000 2.400 39 K HA 0.528 4.857 4.320 0.014 0.000 0.246 39 K C -1.169 175.288 176.600 -0.238 0.000 0.995 39 K CA -0.826 55.350 56.287 -0.185 0.000 0.840 39 K CB 2.699 34.949 32.500 -0.417 0.000 1.293 39 K HN 0.217 8.467 8.250 -0.000 0.000 0.445 40 V N 2.352 122.087 119.914 -0.297 0.000 2.407 40 V HA 0.292 4.421 4.120 0.014 0.000 0.278 40 V C -1.136 174.731 176.094 -0.379 0.000 1.037 40 V CA -0.607 61.571 62.300 -0.202 0.000 0.900 40 V CB 0.186 31.962 31.823 -0.078 0.000 0.983 40 V HN 0.540 8.730 8.190 -0.000 0.000 0.459 41 Y N 4.167 124.492 120.300 0.042 0.000 2.364 41 Y HA 0.575 5.135 4.550 0.017 0.000 0.340 41 Y C -0.143 175.815 175.900 0.097 0.000 0.975 41 Y CA -0.934 57.202 58.100 0.060 0.000 1.089 41 Y CB 1.773 40.259 38.460 0.043 0.000 1.192 41 Y HN 0.501 8.781 8.280 -0.000 0.000 0.454 42 L N 4.177 125.569 121.223 0.281 0.000 2.281 42 L HA 0.347 4.696 4.340 0.014 0.000 0.285 42 L C -0.748 176.354 176.870 0.387 0.000 1.074 42 L CA -0.059 54.966 54.840 0.309 0.000 0.817 42 L CB 0.396 42.641 42.059 0.311 0.000 1.168 42 L HN 0.631 8.861 8.230 -0.000 0.000 0.434 43 D N 4.764 125.358 120.400 0.322 0.000 2.461 43 D HA 0.628 5.276 4.640 0.014 0.000 0.240 43 D C -1.075 175.349 176.300 0.206 0.000 1.094 43 D CA -0.161 54.009 54.000 0.283 0.000 0.868 43 D CB 1.322 42.318 40.800 0.326 0.000 1.062 43 D HN 0.694 9.064 8.370 -0.000 0.000 0.530 44 A N 3.407 126.245 122.820 0.031 0.000 2.350 44 A HA 0.680 5.008 4.320 0.014 0.000 0.324 44 A C -1.423 176.055 177.584 -0.176 0.000 1.118 44 A CA -0.608 51.410 52.037 -0.031 0.000 0.783 44 A CB 0.687 19.461 19.000 -0.377 0.000 1.236 44 A HN 0.523 8.673 8.150 -0.000 0.000 0.457 45 Y N 0.881 121.305 120.300 0.206 0.000 2.468 45 Y HA 0.565 5.123 4.550 0.013 0.000 0.342 45 Y C 1.227 177.235 175.900 0.180 0.000 1.021 45 Y CA 0.477 58.690 58.100 0.187 0.000 1.079 45 Y CB 1.954 40.519 38.460 0.175 0.000 1.226 45 Y HN 1.452 9.732 8.280 -0.000 0.000 0.460 46 G N 1.513 110.448 108.800 0.225 0.000 2.583 46 G HA2 -0.407 3.561 3.960 0.014 0.000 0.292 46 G HA3 -0.407 3.561 3.960 0.014 0.000 0.292 46 G C 1.240 176.144 174.900 0.007 0.000 1.203 46 G CA 0.739 45.903 45.100 0.107 0.000 0.987 46 G HN 0.772 9.062 8.290 -0.000 0.000 0.554 47 E N -0.188 119.940 120.200 -0.120 0.000 2.219 47 E HA -0.107 4.252 4.350 0.014 0.000 0.198 47 E C 2.319 178.759 176.600 -0.266 0.000 0.998 47 E CA 1.626 57.882 56.400 -0.239 0.000 0.818 47 E CB -0.205 29.268 29.700 -0.378 0.000 0.741 47 E HN 0.454 8.814 8.360 -0.000 0.000 0.477 48 F N 1.399 121.338 119.950 -0.018 0.000 2.699 48 F HA -0.011 4.524 4.527 0.013 0.000 0.298 48 F C 1.930 177.564 175.800 -0.277 0.000 1.154 48 F CA 0.658 58.592 58.000 -0.111 0.000 1.457 48 F CB -0.170 38.825 39.000 -0.009 0.000 1.106 48 F HN 0.045 8.345 8.300 -0.000 0.000 0.585 49 E N 0.008 120.147 120.200 -0.101 0.000 2.273 49 E HA -0.184 4.174 4.350 0.014 0.000 0.198 49 E C 2.503 178.993 176.600 -0.182 0.000 1.002 49 E CA 0.825 57.068 56.400 -0.262 0.000 0.828 49 E CB -0.474 29.238 29.700 0.020 0.000 0.747 49 E HN 0.506 8.866 8.360 -0.000 0.000 0.491 50 G N 0.947 109.685 108.800 -0.103 0.000 2.535 50 G HA2 -0.188 3.781 3.960 0.014 0.000 0.218 50 G HA3 -0.188 3.781 3.960 0.014 0.000 0.218 50 G C 1.467 176.322 174.900 -0.075 0.000 1.122 50 G CA 0.179 45.243 45.100 -0.059 0.000 0.769 50 G HN 0.143 8.433 8.290 -0.000 0.000 0.549 51 L N -1.011 120.109 121.223 -0.171 0.000 2.313 51 L HA 0.052 4.401 4.340 0.014 0.000 0.214 51 L C 2.404 179.222 176.870 -0.087 0.000 1.119 51 L CA 0.185 54.915 54.840 -0.184 0.000 0.809 51 L CB -0.364 41.495 42.059 -0.333 0.000 0.933 51 L HN 0.091 8.321 8.230 -0.000 0.000 0.449 52 Y N 0.029 120.326 120.300 -0.005 0.000 2.114 52 Y HA -0.123 4.436 4.550 0.015 0.000 0.282 52 Y C -0.763 175.135 175.900 -0.004 0.000 1.165 52 Y CA -0.276 57.825 58.100 0.001 0.000 1.148 52 Y CB -2.334 36.129 38.460 0.006 0.000 0.972 52 Y HN 0.215 8.495 8.280 -0.000 0.000 0.504 56 S N -1.580 114.138 115.700 0.032 0.000 2.475 56 S HA 0.103 4.582 4.470 0.014 0.000 0.224 56 S C 0.819 175.426 174.600 0.011 0.000 1.042 56 S CA 1.014 59.225 58.200 0.018 0.000 0.935 56 S CB 0.335 63.547 63.200 0.021 0.000 0.801 56 S HN 0.295 8.605 8.310 -0.000 0.000 0.509 57 D N 0.894 121.302 120.400 0.014 0.000 2.520 57 D HA 0.341 4.989 4.640 0.014 0.000 0.223 57 D C 0.745 177.047 176.300 0.004 0.000 1.186 57 D CA 0.201 54.206 54.000 0.008 0.000 0.821 57 D CB 0.716 41.523 40.800 0.011 0.000 1.072 57 D HN 0.488 8.858 8.370 -0.000 0.000 0.518 58 G N 1.143 109.945 108.800 0.003 0.000 2.562 58 G HA2 0.312 4.281 3.960 0.014 0.000 0.275 58 G HA3 0.312 4.281 3.960 0.014 0.000 0.275 58 G C -1.385 173.510 174.900 -0.009 0.000 1.196 58 G CA -0.933 44.165 45.100 -0.003 0.000 0.908 58 G HN -0.121 8.169 8.290 -0.000 0.000 0.524 59 P HA 0.027 4.447 4.420 -0.000 0.000 0.225 59 P C 0.222 177.507 177.300 -0.025 0.000 1.156 59 P CA 0.941 64.031 63.100 -0.015 0.000 0.787 59 P CB 0.548 32.240 31.700 -0.012 0.000 0.802 60 D N -0.192 120.189 120.400 -0.031 0.000 2.501 60 D HA 0.046 4.695 4.640 0.014 0.000 0.226 60 D C 1.034 177.308 176.300 -0.043 0.000 1.198 60 D CA -0.027 53.946 54.000 -0.044 0.000 0.830 60 D CB 0.330 41.094 40.800 -0.059 0.000 1.014 60 D HN 0.454 8.824 8.370 -0.000 0.000 0.496 64 R N -1.447 119.014 120.500 -0.066 0.000 3.584 64 R HA -0.135 4.214 4.340 0.014 0.000 0.488 64 R C -0.472 175.742 176.300 -0.144 0.000 0.869 64 R CA 0.940 56.981 56.100 -0.098 0.000 1.325 64 R CB -1.965 28.300 30.300 -0.057 0.000 2.015 64 R HN 0.327 8.597 8.270 -0.000 0.000 0.489 65 V N 1.166 121.014 119.914 -0.110 0.000 2.350 65 V HA 0.591 4.719 4.120 0.014 0.000 0.285 65 V C 0.194 176.242 176.094 -0.077 0.000 1.014 65 V CA -0.202 62.034 62.300 -0.107 0.000 0.831 65 V CB 1.751 33.541 31.823 -0.054 0.000 1.000 65 V HN 0.226 8.416 8.190 -0.000 0.000 0.433 66 T N 3.545 118.039 114.554 -0.100 0.000 2.841 66 T HA 0.433 4.792 4.350 0.014 0.000 0.296 66 T C -0.686 174.073 174.700 0.098 0.000 1.166 66 T CA -0.742 61.349 62.100 -0.016 0.000 1.007 66 T CB 1.865 70.709 68.868 -0.039 0.000 1.253 66 T HN 0.751 8.991 8.240 -0.000 0.000 0.511 67 K N 2.596 123.054 120.400 0.097 0.000 2.401 67 K HA 0.259 4.587 4.320 0.014 0.000 0.278 67 K C 0.255 176.944 176.600 0.147 0.000 1.018 67 K CA -0.481 55.842 56.287 0.060 0.000 0.981 67 K CB 0.281 32.628 32.500 -0.255 0.000 0.933 67 K HN 0.544 8.794 8.250 -0.000 0.000 0.477 68 I N 3.431 124.113 120.570 0.187 0.000 2.845 68 I HA -0.048 4.130 4.170 0.014 0.000 0.296 68 I C -0.163 175.940 176.117 -0.023 0.000 1.216 68 I CA 1.373 62.745 61.300 0.120 0.000 1.438 68 I CB 0.222 38.306 38.000 0.140 0.000 1.342 68 I HN 0.718 8.928 8.210 -0.000 0.000 0.577 69 K N 5.469 125.823 120.400 -0.076 0.000 2.206 69 K HA 0.423 4.751 4.320 0.014 0.000 0.264 69 K C -0.624 175.909 176.600 -0.113 0.000 0.967 69 K CA -0.694 55.538 56.287 -0.092 0.000 0.844 69 K CB 0.257 32.716 32.500 -0.068 0.000 1.099 69 K HN 0.713 8.963 8.250 -0.000 0.000 0.441 70 D N 2.686 122.976 120.400 -0.184 0.000 2.455 70 D HA 0.182 4.831 4.640 0.014 0.000 0.241 70 D C 0.436 176.525 176.300 -0.351 0.000 1.138 70 D CA 0.961 54.739 54.000 -0.369 0.000 0.877 70 D CB 0.200 40.618 40.800 -0.637 0.000 1.187 70 D HN 0.806 9.176 8.370 -0.000 0.000 0.451 71 H N -0.964 118.139 119.070 0.055 0.000 3.882 71 H HA -0.201 4.356 4.556 0.003 0.000 0.165 71 H C 0.285 175.623 175.328 0.016 0.000 0.896 71 H CA 1.104 57.185 56.048 0.055 0.000 1.243 71 H CB -1.294 28.483 29.762 0.025 0.000 0.958 71 H HN 0.440 8.720 8.280 -0.000 0.000 0.400 72 K N 2.463 122.880 120.400 0.027 0.000 2.312 72 K HA 0.224 4.553 4.320 0.014 0.000 0.287 72 K C -0.271 176.087 176.600 -0.404 0.000 1.062 72 K CA 0.135 56.342 56.287 -0.134 0.000 0.934 72 K CB 0.678 33.075 32.500 -0.171 0.000 1.027 72 K HN 0.033 8.283 8.250 -0.000 0.000 0.478 73 T N 5.417 119.637 114.554 -0.557 0.000 2.814 73 T HA 0.216 4.574 4.350 0.014 0.000 0.297 73 T C 0.229 174.159 174.700 -1.283 0.000 0.956 73 T CA -0.311 61.038 62.100 -1.251 0.000 1.123 73 T CB 0.259 68.653 68.868 -0.789 0.000 0.902 73 T HN 0.409 8.649 8.240 -0.000 0.000 0.528 74 L N 3.322 123.521 121.223 -1.707 0.000 2.400 74 L HA 0.589 4.937 4.340 0.014 0.000 0.264 74 L C 0.600 176.977 176.870 -0.821 0.000 1.061 74 L CA -1.170 53.177 54.840 -0.821 0.000 0.799 74 L CB 0.951 42.825 42.059 -0.309 0.000 1.240 74 L HN 0.601 8.831 8.230 -0.000 0.000 0.461 75 H N -0.651 118.386 119.070 -0.055 0.000 2.824 75 H HA 0.319 4.884 4.556 0.015 0.000 0.345 75 H C 0.359 175.764 175.328 0.128 0.000 1.252 75 H CA -0.374 55.699 56.048 0.041 0.000 1.246 75 H CB 1.969 31.736 29.762 0.009 0.000 1.908 75 H HN 0.649 8.929 8.280 -0.000 0.000 0.601 76 A N 0.608 123.596 122.820 0.279 0.000 2.067 76 A HA -0.087 4.242 4.320 0.014 0.000 0.219 76 A C 1.970 179.645 177.584 0.153 0.000 1.158 76 A CA 1.626 53.792 52.037 0.215 0.000 0.661 76 A CB -0.800 18.308 19.000 0.182 0.000 0.801 76 A HN 0.428 8.578 8.150 -0.000 0.000 0.452 77 V N -2.850 117.151 119.914 0.146 0.000 3.306 77 V HA 0.071 4.200 4.120 0.014 0.000 0.264 77 V C 0.000 176.165 176.094 0.117 0.000 1.149 77 V CA 0.076 62.438 62.300 0.104 0.000 1.143 77 V CB -0.679 31.188 31.823 0.073 0.000 0.767 77 V HN 0.271 8.461 8.190 -0.000 0.000 0.476 78 D N 1.611 122.108 120.400 0.161 0.000 2.354 78 D HA 0.466 5.114 4.640 0.014 0.000 0.247 78 D C -0.051 176.339 176.300 0.152 0.000 1.138 78 D CA -0.094 54.017 54.000 0.185 0.000 0.958 78 D CB 0.897 41.867 40.800 0.284 0.000 1.144 78 D HN 0.214 8.584 8.370 -0.000 0.000 0.458 79 R N 0.184 120.772 120.500 0.147 0.000 2.628 79 R HA 0.500 4.848 4.340 0.014 0.000 0.288 79 R C -1.097 175.277 176.300 0.123 0.000 0.980 79 R CA -0.893 55.270 56.100 0.106 0.000 0.891 79 R CB 1.789 32.132 30.300 0.071 0.000 1.188 79 R HN 0.150 8.420 8.270 -0.000 0.000 0.450 80 V N 3.705 123.659 119.914 0.067 0.000 2.417 80 V HA 0.369 4.497 4.120 0.014 0.000 0.291 80 V C -0.369 175.778 176.094 0.089 0.000 1.024 80 V CA -0.939 61.384 62.300 0.038 0.000 0.861 80 V CB 1.771 33.441 31.823 -0.256 0.000 0.985 80 V HN 0.489 8.679 8.190 -0.000 0.000 0.436 81 L N 7.066 128.357 121.223 0.114 0.000 2.265 81 L HA 0.631 4.979 4.340 0.014 0.000 0.289 81 L C -0.537 176.422 176.870 0.147 0.000 1.033 81 L CA 0.311 55.210 54.840 0.098 0.000 0.814 81 L CB 0.808 42.930 42.059 0.105 0.000 1.203 81 L HN 0.532 8.762 8.230 -0.000 0.000 0.423 82 I N 5.395 126.015 120.570 0.084 0.000 2.377 82 I HA 0.368 4.546 4.170 0.014 0.000 0.293 82 I C -0.985 175.108 176.117 -0.039 0.000 0.987 82 I CA -0.292 61.102 61.300 0.156 0.000 1.185 82 I CB 1.266 39.374 38.000 0.180 0.000 1.341 82 I HN 0.442 8.652 8.210 -0.000 0.000 0.455 83 F N 3.655 123.609 119.950 0.007 0.000 2.467 83 F HA 0.553 5.088 4.527 0.013 0.000 0.336 83 F C 0.338 176.128 175.800 -0.017 0.000 1.123 83 F CA -0.484 57.366 58.000 -0.250 0.000 0.964 83 F CB 2.145 40.763 39.000 -0.636 0.000 1.136 83 F HN 0.241 8.541 8.300 -0.000 0.000 0.447 84 T N 4.398 119.041 114.554 0.149 0.000 2.933 84 T HA 0.367 4.726 4.350 0.014 0.000 0.305 84 T C -2.147 172.809 174.700 0.427 0.000 1.092 84 T CA -2.063 60.242 62.100 0.342 0.000 1.008 84 T CB 1.934 70.830 68.868 0.047 0.000 1.102 84 T HN 0.243 8.483 8.240 -0.000 0.000 0.469 85 P HA 0.075 4.495 4.420 -0.000 0.000 0.218 85 P C -0.148 177.269 177.300 0.194 0.000 1.149 85 P CA 1.115 64.421 63.100 0.344 0.000 0.817 85 P CB -0.060 31.752 31.700 0.187 0.000 0.785 86 D N -3.964 116.506 120.400 0.117 0.000 2.639 86 D HA 0.213 4.861 4.640 0.014 0.000 0.271 86 D C -0.066 176.230 176.300 -0.006 0.000 1.254 86 D CA -0.671 53.362 54.000 0.054 0.000 0.810 86 D CB -0.022 40.802 40.800 0.040 0.000 1.351 86 D HN -0.239 8.131 8.370 -0.000 0.000 0.427 87 T N -3.174 111.367 114.554 -0.021 0.000 3.186 87 T HA 0.242 4.601 4.350 0.014 0.000 0.257 87 T C 0.419 175.080 174.700 -0.065 0.000 1.029 87 T CA -0.149 61.915 62.100 -0.061 0.000 0.916 87 T CB -0.207 68.637 68.868 -0.039 0.000 1.041 87 T HN 0.480 8.720 8.240 -0.000 0.000 0.562 88 E N 0.856 121.027 120.200 -0.048 0.000 2.452 88 E HA 0.148 4.506 4.350 0.014 0.000 0.197 88 E C 0.449 177.020 176.600 -0.049 0.000 1.022 88 E CA -0.291 56.085 56.400 -0.040 0.000 0.890 88 E CB 0.366 30.056 29.700 -0.018 0.000 0.918 88 E HN 0.481 8.841 8.360 -0.000 0.000 0.496 89 R N 1.453 121.913 120.500 -0.067 0.000 2.538 89 R HA -0.007 4.342 4.340 0.014 0.000 0.282 89 R C 1.528 177.787 176.300 -0.068 0.000 1.009 89 R CA 0.300 56.366 56.100 -0.056 0.000 1.063 89 R CB 0.503 30.758 30.300 -0.076 0.000 0.945 89 R HN 0.112 8.382 8.270 -0.000 0.000 0.414 90 S N 1.700 117.381 115.700 -0.032 0.000 2.402 90 S HA -0.177 4.302 4.470 0.014 0.000 0.229 90 S C 1.344 175.926 174.600 -0.030 0.000 1.021 90 S CA 1.349 59.529 58.200 -0.034 0.000 0.974 90 S CB -0.119 63.070 63.200 -0.018 0.000 0.800 90 S HN 0.772 9.082 8.310 -0.000 0.000 0.484 91 D N 2.083 122.493 120.400 0.017 0.000 2.117 91 D HA -0.094 4.554 4.640 0.014 0.000 0.198 91 D C 1.915 178.256 176.300 0.067 0.000 0.982 91 D CA 0.910 54.961 54.000 0.085 0.000 0.828 91 D CB -0.844 40.078 40.800 0.204 0.000 0.967 91 D HN 0.460 8.830 8.370 -0.000 0.000 0.464 92 L N 0.317 121.467 121.223 -0.123 0.000 1.989 92 L HA -0.096 4.252 4.340 0.014 0.000 0.211 92 L C 2.375 179.099 176.870 -0.243 0.000 1.071 92 L CA 1.570 56.169 54.840 -0.401 0.000 0.749 92 L CB -0.772 40.896 42.059 -0.651 0.000 0.890 92 L HN 0.059 8.289 8.230 -0.000 0.000 0.431 93 L N -0.439 120.670 121.223 -0.190 0.000 2.042 93 L HA -0.216 4.133 4.340 0.014 0.000 0.210 93 L C 2.708 179.465 176.870 -0.188 0.000 1.076 93 L CA 1.324 56.063 54.840 -0.168 0.000 0.749 93 L CB -1.076 40.913 42.059 -0.117 0.000 0.893 93 L HN 0.422 8.652 8.230 -0.000 0.000 0.432 94 A N -0.597 122.128 122.820 -0.158 0.000 1.933 94 A HA -0.196 4.133 4.320 0.014 0.000 0.218 94 A C 2.512 179.915 177.584 -0.301 0.000 1.175 94 A CA 2.139 54.068 52.037 -0.181 0.000 0.628 94 A CB -0.584 18.348 19.000 -0.113 0.000 0.814 94 A HN 0.400 8.550 8.150 -0.000 0.000 0.444 95 S N 0.003 115.516 115.700 -0.313 0.000 2.368 95 S HA -0.066 4.412 4.470 0.014 0.000 0.224 95 S C 1.807 175.798 174.600 -1.015 0.000 1.029 95 S CA 1.389 59.223 58.200 -0.609 0.000 0.988 95 S CB -0.463 62.562 63.200 -0.291 0.000 0.838 95 S HN 0.522 8.832 8.310 -0.000 0.000 0.462 96 L N 1.278 122.134 121.223 -0.612 0.000 2.083 96 L HA -0.131 4.217 4.340 0.014 0.000 0.209 96 L C 2.817 179.462 176.870 -0.374 0.000 1.083 96 L CA 1.138 55.657 54.840 -0.534 0.000 0.752 96 L CB -0.821 40.983 42.059 -0.424 0.000 0.899 96 L HN 0.324 8.554 8.230 -0.000 0.000 0.433 97 A N 0.157 122.766 122.820 -0.351 0.000 1.940 97 A HA -0.211 4.117 4.320 0.014 0.000 0.219 97 A C 2.431 179.757 177.584 -0.431 0.000 1.176 97 A CA 1.505 53.366 52.037 -0.293 0.000 0.631 97 A CB -0.441 18.415 19.000 -0.240 0.000 0.814 97 A HN 0.325 8.475 8.150 -0.000 0.000 0.446 98 R N -1.725 118.369 120.500 -0.677 0.000 2.066 98 R HA -0.117 4.232 4.340 0.014 0.000 0.232 98 R C 2.065 177.728 176.300 -1.062 0.000 1.131 98 R CA 1.693 57.139 56.100 -1.091 0.000 0.955 98 R CB -0.528 28.966 30.300 -1.344 0.000 0.851 98 R HN 0.648 8.918 8.270 -0.000 0.000 0.432 99 Y N 1.335 121.340 120.300 -0.493 0.000 2.181 99 Y HA -0.191 4.369 4.550 0.015 0.000 0.288 99 Y C 2.030 177.944 175.900 0.023 0.000 1.146 99 Y CA 0.689 58.760 58.100 -0.049 0.000 1.164 99 Y CB -0.758 37.812 38.460 0.183 0.000 0.982 99 Y HN 0.044 8.324 8.280 -0.000 0.000 0.515 100 D N -0.227 120.235 120.400 0.103 0.000 2.097 100 D HA -0.148 4.501 4.640 0.014 0.000 0.195 100 D C 2.335 178.534 176.300 -0.168 0.000 0.989 100 D CA 1.546 55.577 54.000 0.051 0.000 0.827 100 D CB -0.562 40.258 40.800 0.034 0.000 0.966 100 D HN 0.286 8.656 8.370 -0.000 0.000 0.456 101 A N 0.600 123.253 122.820 -0.278 0.000 1.908 101 A HA -0.174 4.155 4.320 0.014 0.000 0.218 101 A C 1.758 179.174 177.584 -0.280 0.000 1.181 101 A CA 1.066 52.908 52.037 -0.326 0.000 0.627 101 A CB -0.952 17.833 19.000 -0.357 0.000 0.818 101 A HN 0.286 8.436 8.150 -0.000 0.000 0.445 102 W N -1.228 119.979 121.300 -0.155 0.000 2.937 102 W HA 0.140 4.805 4.660 0.008 0.000 0.245 102 W C 0.419 176.950 176.519 0.021 0.000 1.306 102 W CA 0.756 58.057 57.345 -0.074 0.000 1.470 102 W CB -0.848 28.610 29.460 -0.003 0.000 1.132 102 W HN 0.655 8.835 8.180 -0.000 0.000 0.675 103 H N -1.071 118.174 119.070 0.292 0.000 2.862 103 H HA -0.134 4.431 4.556 0.016 0.000 0.290 103 H C -0.135 175.318 175.328 0.208 0.000 1.211 103 H CA 1.364 57.535 56.048 0.205 0.000 1.140 103 H CB -2.308 27.549 29.762 0.158 0.000 1.341 103 H HN -0.081 8.199 8.280 -0.000 0.000 0.392 104 T N 2.995 117.760 114.554 0.352 0.000 2.728 104 T HA 0.317 4.675 4.350 0.014 0.000 0.296 104 T C -1.980 172.842 174.700 0.204 0.000 0.940 104 T CA -1.068 61.202 62.100 0.283 0.000 1.013 104 T CB 1.806 70.874 68.868 0.332 0.000 0.912 104 T HN 0.058 8.298 8.240 -0.000 0.000 0.484 105 P HA 0.247 4.667 4.420 -0.000 0.000 0.272 105 P C -1.161 176.134 177.300 -0.008 0.000 1.223 105 P CA -0.344 62.715 63.100 -0.069 0.000 0.784 105 P CB 0.201 31.870 31.700 -0.052 0.000 0.923 106 Y N -1.814 118.505 120.300 0.032 0.000 2.492 106 Y HA 0.685 5.244 4.550 0.016 0.000 0.346 106 Y C -0.257 175.649 175.900 0.011 0.000 0.997 106 Y CA -1.454 56.649 58.100 0.005 0.000 1.025 106 Y CB 1.040 39.520 38.460 0.032 0.000 1.263 106 Y HN 0.201 8.481 8.280 -0.000 0.000 0.454 107 S N 3.337 119.128 115.700 0.152 0.000 2.442 107 S HA 0.653 5.131 4.470 0.014 0.000 0.297 107 S C -0.874 173.765 174.600 0.066 0.000 1.131 107 S CA -0.538 57.705 58.200 0.071 0.000 1.092 107 S CB -0.163 63.036 63.200 -0.003 0.000 0.998 107 S HN 0.618 8.928 8.310 -0.000 0.000 0.478 108 I N 5.960 126.566 120.570 0.059 0.000 2.339 108 I HA 0.403 4.582 4.170 0.014 0.000 0.290 108 I C -0.426 175.614 176.117 -0.129 0.000 0.994 108 I CA -0.471 60.820 61.300 -0.015 0.000 1.191 108 I CB 1.331 39.353 38.000 0.037 0.000 1.343 108 I HN 0.530 8.740 8.210 -0.000 0.000 0.458 109 I N 5.486 125.881 120.570 -0.292 0.000 2.312 109 I HA 0.248 4.426 4.170 0.014 0.000 0.290 109 I C 0.280 176.264 176.117 -0.221 0.000 1.008 109 I CA -0.158 60.928 61.300 -0.356 0.000 1.226 109 I CB 1.592 39.130 38.000 -0.769 0.000 1.371 109 I HN 0.495 8.705 8.210 -0.000 0.000 0.468 110 T N 6.041 120.544 114.554 -0.085 0.000 2.855 110 T HA 0.384 4.743 4.350 0.014 0.000 0.281 110 T C 1.000 175.754 174.700 0.090 0.000 1.007 110 T CA -0.549 61.560 62.100 0.015 0.000 1.009 110 T CB 1.214 70.096 68.868 0.023 0.000 0.983 110 T HN 0.509 8.749 8.240 -0.000 0.000 0.455 111 L N 3.351 124.699 121.223 0.208 0.000 2.275 111 L HA 0.173 4.521 4.340 0.014 0.000 0.215 111 L C 1.729 178.717 176.870 0.198 0.000 1.119 111 L CA 0.910 55.921 54.840 0.284 0.000 0.790 111 L CB -0.543 41.747 42.059 0.385 0.000 0.919 111 L HN 0.801 9.031 8.230 -0.000 0.000 0.443 112 G N -1.397 107.484 108.800 0.134 0.000 2.574 112 G HA2 0.081 4.050 3.960 0.014 0.000 0.248 112 G HA3 0.081 4.050 3.960 0.014 0.000 0.248 112 G C -0.897 174.046 174.900 0.072 0.000 1.422 112 G CA -0.378 44.779 45.100 0.094 0.000 1.051 112 G HN -0.044 8.246 8.290 -0.000 0.000 0.560 113 D N -1.599 118.831 120.400 0.050 0.000 2.437 113 D HA 0.354 5.002 4.640 0.014 0.000 0.259 113 D C 0.391 176.707 176.300 0.027 0.000 1.118 113 D CA -0.464 53.559 54.000 0.038 0.000 1.017 113 D CB 1.703 42.522 40.800 0.031 0.000 1.120 113 D HN 0.027 8.397 8.370 -0.000 0.000 0.541 114 V N 1.221 121.147 119.914 0.021 0.000 2.557 114 V HA 0.216 4.345 4.120 0.014 0.000 0.301 114 V C 0.779 176.882 176.094 0.014 0.000 1.026 114 V CA 0.578 62.888 62.300 0.016 0.000 1.137 114 V CB 0.325 32.156 31.823 0.013 0.000 0.917 114 V HN 0.710 8.900 8.190 -0.000 0.000 0.484 115 T N 0.498 115.059 114.554 0.013 0.000 2.887 115 T HA 0.433 4.792 4.350 0.014 0.000 0.292 115 T C 0.719 175.426 174.700 0.012 0.000 1.087 115 T CA -0.769 61.337 62.100 0.010 0.000 1.009 115 T CB 1.872 70.743 68.868 0.006 0.000 1.203 115 T HN 0.519 8.759 8.240 -0.000 0.000 0.518 116 E N 0.446 120.651 120.200 0.010 0.000 2.070 116 E HA -0.158 4.201 4.350 0.014 0.000 0.197 116 E C 1.968 178.579 176.600 0.018 0.000 1.004 116 E CA 2.000 58.408 56.400 0.012 0.000 0.805 116 E CB -0.438 29.267 29.700 0.008 0.000 0.744 116 E HN 0.740 9.100 8.360 -0.000 0.000 0.451 117 T N 1.713 116.273 114.554 0.010 0.000 2.720 117 T HA -0.177 4.181 4.350 0.014 0.000 0.268 117 T C 1.878 176.598 174.700 0.034 0.000 1.037 117 T CA 0.942 63.048 62.100 0.011 0.000 1.144 117 T CB -0.283 68.573 68.868 -0.019 0.000 0.864 117 T HN 0.043 8.283 8.240 -0.000 0.000 0.444 118 L N 1.440 122.678 121.223 0.026 0.000 2.042 118 L HA -0.073 4.275 4.340 0.014 0.000 0.210 118 L C 2.163 179.067 176.870 0.057 0.000 1.076 118 L CA 1.786 56.648 54.840 0.038 0.000 0.749 118 L CB -0.531 41.539 42.059 0.019 0.000 0.893 118 L HN 0.280 8.510 8.230 -0.000 0.000 0.432 119 E N -1.002 119.223 120.200 0.043 0.000 2.472 119 E HA -0.160 4.198 4.350 0.014 0.000 0.200 119 E C 2.027 178.659 176.600 0.054 0.000 1.046 119 E CA 0.193 56.617 56.400 0.039 0.000 0.871 119 E CB -0.051 29.664 29.700 0.025 0.000 0.806 119 E HN 0.487 8.847 8.360 -0.000 0.000 0.533 120 R N 0.635 121.191 120.500 0.093 0.000 2.189 120 R HA 0.005 4.353 4.340 0.014 0.000 0.223 120 R C 1.232 177.613 176.300 0.135 0.000 1.092 120 R CA 0.290 56.474 56.100 0.140 0.000 0.989 120 R CB 0.028 30.457 30.300 0.214 0.000 0.876 120 R HN -0.098 8.172 8.270 -0.000 0.000 0.457 121 S N 0.387 116.182 115.700 0.158 0.000 2.548 121 S HA 0.051 4.529 4.470 0.014 0.000 0.277 121 S C 1.105 175.672 174.600 -0.055 0.000 1.315 121 S CA -0.544 57.683 58.200 0.044 0.000 1.050 121 S CB 0.883 64.182 63.200 0.165 0.000 0.918 121 S HN 0.196 8.506 8.310 -0.000 0.000 0.497 122 I N 4.662 125.145 120.570 -0.144 0.000 2.614 122 I HA 0.168 4.347 4.170 0.014 0.000 0.258 122 I C 0.881 176.975 176.117 -0.038 0.000 1.189 122 I CA 1.235 62.485 61.300 -0.084 0.000 1.462 122 I CB -0.149 37.790 38.000 -0.102 0.000 1.092 122 I HN 0.719 8.929 8.210 -0.000 0.000 0.442 123 A N 2.085 124.890 122.820 -0.026 0.000 3.127 123 A HA 0.556 4.885 4.320 0.014 0.000 0.319 123 A C -2.727 174.854 177.584 -0.006 0.000 1.104 123 A CA -1.014 51.019 52.037 -0.006 0.000 0.802 123 A CB -0.081 18.920 19.000 0.001 0.000 1.193 123 A HN 0.069 8.219 8.150 -0.000 0.000 0.479 124 P HA 0.634 5.054 4.420 -0.000 0.000 0.282 124 P C -1.014 176.269 177.300 -0.027 0.000 1.259 124 P CA -0.559 62.536 63.100 -0.008 0.000 0.826 124 P CB 2.050 33.755 31.700 0.009 0.000 1.064 125 L N 1.327 122.520 121.223 -0.050 0.000 2.476 125 L HA 0.648 4.997 4.340 0.014 0.000 0.269 125 L C -1.119 175.726 176.870 -0.042 0.000 0.965 125 L CA -0.833 53.975 54.840 -0.052 0.000 0.845 125 L CB 1.439 43.448 42.059 -0.083 0.000 1.259 125 L HN 0.467 8.697 8.230 -0.000 0.000 0.403 126 A N 5.485 128.296 122.820 -0.015 0.000 2.252 126 A HA 0.551 4.879 4.320 0.014 0.000 0.309 126 A C 0.579 178.175 177.584 0.020 0.000 1.285 126 A CA -0.405 51.638 52.037 0.008 0.000 0.900 126 A CB 0.318 19.329 19.000 0.017 0.000 1.157 126 A HN 0.906 9.056 8.150 -0.000 0.000 0.536 127 L N 1.439 122.691 121.223 0.048 0.000 2.341 127 L HA 0.047 4.396 4.340 0.014 0.000 0.214 127 L C 0.569 177.515 176.870 0.128 0.000 1.115 127 L CA 0.240 55.121 54.840 0.068 0.000 0.820 127 L CB -0.318 41.807 42.059 0.110 0.000 0.944 127 L HN 0.835 9.065 8.230 -0.000 0.000 0.452 128 K N 0.431 120.913 120.400 0.137 0.000 3.490 128 K HA -0.252 4.077 4.320 0.014 0.000 0.273 128 K C -0.280 176.470 176.600 0.250 0.000 0.916 128 K CA 0.390 56.764 56.287 0.144 0.000 0.718 128 K CB -1.436 31.120 32.500 0.093 0.000 1.477 128 K HN 0.147 8.397 8.250 -0.000 0.000 0.452 129 F N 1.280 121.268 119.950 0.064 0.000 2.541 129 F HA 0.160 4.695 4.527 0.014 0.000 0.368 129 F C -0.160 175.697 175.800 0.096 0.000 1.530 129 F CA -1.034 57.013 58.000 0.078 0.000 1.102 129 F CB 0.521 39.579 39.000 0.097 0.000 1.382 129 F HN 0.176 8.476 8.300 -0.000 0.000 0.541 130 D N -0.309 120.105 120.400 0.023 0.000 2.501 130 D HA 0.185 4.834 4.640 0.014 0.000 0.224 130 D C -0.111 176.150 176.300 -0.064 0.000 1.202 130 D CA 0.034 54.036 54.000 0.003 0.000 0.829 130 D CB 0.309 41.150 40.800 0.067 0.000 1.023 130 D HN -0.042 8.328 8.370 -0.000 0.000 0.499 131 K N 0.295 120.611 120.400 -0.139 0.000 2.426 131 K HA 0.618 4.947 4.320 0.014 0.000 0.251 131 K C 0.511 176.996 176.600 -0.191 0.000 0.941 131 K CA -0.813 55.400 56.287 -0.124 0.000 0.808 131 K CB 2.131 34.581 32.500 -0.084 0.000 1.265 131 K HN 0.069 8.319 8.250 -0.000 0.000 0.432 132 G N 0.773 109.495 108.800 -0.130 0.000 2.630 132 G HA2 0.145 4.113 3.960 0.014 0.000 0.236 132 G HA3 0.145 4.113 3.960 0.014 0.000 0.236 132 G C 0.724 175.552 174.900 -0.119 0.000 1.248 132 G CA -0.319 44.710 45.100 -0.118 0.000 0.844 132 G HN 0.482 8.772 8.290 -0.000 0.000 0.588 133 L N -0.091 121.082 121.223 -0.084 0.000 2.567 133 L HA 0.268 4.616 4.340 0.014 0.000 0.225 133 L C 0.416 177.279 176.870 -0.012 0.000 1.119 133 L CA 0.283 55.102 54.840 -0.034 0.000 0.871 133 L CB -0.152 41.922 42.059 0.025 0.000 1.036 133 L HN 0.213 8.443 8.230 -0.000 0.000 0.459 134 L N 1.452 122.665 121.223 -0.017 0.000 2.324 134 L HA 0.412 4.760 4.340 0.014 0.000 0.274 134 L C -2.407 174.431 176.870 -0.053 0.000 1.012 134 L CA -1.867 52.967 54.840 -0.010 0.000 0.859 134 L CB 1.071 43.144 42.059 0.024 0.000 1.224 134 L HN -0.228 8.002 8.230 -0.000 0.000 0.429 135 P HA 0.198 4.618 4.420 -0.000 0.000 0.271 135 P C -0.551 176.696 177.300 -0.088 0.000 1.216 135 P CA -0.076 62.970 63.100 -0.089 0.000 0.776 135 P CB 1.137 32.803 31.700 -0.056 0.000 0.881 136 A N 2.171 124.910 122.820 -0.135 0.000 2.322 136 A HA 0.311 4.640 4.320 0.014 0.000 0.327 136 A C 1.197 178.745 177.584 -0.060 0.000 1.134 136 A CA -0.556 51.426 52.037 -0.091 0.000 0.831 136 A CB 0.523 19.442 19.000 -0.135 0.000 1.288 136 A HN 0.568 8.718 8.150 -0.000 0.000 0.472 137 E N 0.361 120.544 120.200 -0.028 0.000 2.130 137 E HA -0.222 4.136 4.350 0.014 0.000 0.196 137 E C 0.469 177.054 176.600 -0.025 0.000 0.998 137 E CA 1.497 57.885 56.400 -0.019 0.000 0.806 137 E CB -0.130 29.567 29.700 -0.006 0.000 0.738 137 E HN 0.669 9.029 8.360 -0.000 0.000 0.459 138 D N -0.378 120.005 120.400 -0.028 0.000 2.239 138 D HA -0.163 4.486 4.640 0.014 0.000 0.202 138 D C 1.551 177.827 176.300 -0.040 0.000 0.993 138 D CA 1.604 55.586 54.000 -0.029 0.000 0.874 138 D CB -0.140 40.640 40.800 -0.033 0.000 0.922 138 D HN 0.454 8.824 8.370 -0.000 0.000 0.464 139 G N 0.176 108.943 108.800 -0.055 0.000 2.176 139 G HA2 -0.287 3.681 3.960 0.014 0.000 0.253 139 G HA3 -0.287 3.681 3.960 0.014 0.000 0.253 139 G C 0.500 175.347 174.900 -0.088 0.000 0.979 139 G CA 0.764 45.828 45.100 -0.059 0.000 0.641 139 G HN 0.594 8.884 8.290 -0.000 0.000 0.530 140 S N -0.429 115.194 115.700 -0.127 0.000 2.652 140 S HA 0.831 5.309 4.470 0.014 0.000 0.270 140 S C 0.119 174.527 174.600 -0.320 0.000 1.243 140 S CA -0.464 57.621 58.200 -0.193 0.000 0.999 140 S CB 1.881 64.972 63.200 -0.183 0.000 0.973 140 S HN 0.534 8.844 8.310 -0.000 0.000 0.544 141 R N 0.785 121.070 120.500 -0.359 0.000 2.628 141 R HA 0.503 4.852 4.340 0.014 0.000 0.288 141 R C -1.123 174.972 176.300 -0.342 0.000 0.980 141 R CA -0.712 55.191 56.100 -0.329 0.000 0.891 141 R CB 1.521 31.726 30.300 -0.158 0.000 1.188 141 R HN 0.742 9.012 8.270 -0.000 0.000 0.450 142 H N -0.461 118.585 119.070 -0.041 0.000 2.855 142 H HA 0.443 5.008 4.556 0.014 0.000 0.363 142 H C 0.350 175.648 175.328 -0.049 0.000 1.185 142 H CA -0.740 55.282 56.048 -0.043 0.000 1.174 142 H CB 2.053 31.796 29.762 -0.032 0.000 1.857 142 H HN 0.827 9.107 8.280 -0.000 0.000 0.565 143 G N 1.074 109.931 108.800 0.096 0.000 2.623 143 G HA2 -0.165 3.803 3.960 0.014 0.000 0.281 143 G HA3 -0.165 3.803 3.960 0.014 0.000 0.281 143 G C -1.048 173.842 174.900 -0.017 0.000 1.087 143 G CA -0.128 44.988 45.100 0.026 0.000 1.244 143 G HN 0.426 8.716 8.290 -0.000 0.000 0.544 144 L N 3.742 124.943 121.223 -0.038 0.000 2.337 144 L HA 0.714 5.063 4.340 0.014 0.000 0.269 144 L C -2.016 174.847 176.870 -0.012 0.000 1.018 144 L CA -2.734 52.050 54.840 -0.095 0.000 0.876 144 L CB 1.311 43.291 42.059 -0.132 0.000 1.236 144 L HN 0.035 8.265 8.230 -0.000 0.000 0.436 145 P HA 0.208 4.628 4.420 -0.000 0.000 0.218 145 P C 0.701 178.233 177.300 0.387 0.000 1.793 145 P CA -0.005 63.180 63.100 0.142 0.000 0.941 145 P CB -0.048 31.631 31.700 -0.036 0.000 1.919 146 S N 0.373 116.241 115.700 0.279 0.000 2.355 146 S HA -0.177 4.301 4.470 0.014 0.000 0.222 146 S C 1.702 176.495 174.600 0.322 0.000 1.031 146 S CA 0.713 59.137 58.200 0.373 0.000 0.993 146 S CB -1.208 62.083 63.200 0.152 0.000 0.859 146 S HN 0.211 8.521 8.310 -0.000 0.000 0.453 147 L N 2.439 123.717 121.223 0.091 0.000 2.046 147 L HA 0.130 4.478 4.340 0.014 0.000 0.208 147 L C 2.704 179.687 176.870 0.188 0.000 1.077 147 L CA 1.635 56.532 54.840 0.095 0.000 0.747 147 L CB -1.362 40.674 42.059 -0.038 0.000 0.896 147 L HN 0.356 8.586 8.230 -0.000 0.000 0.432 148 A N -0.599 122.310 122.820 0.148 0.000 1.917 148 A HA -0.262 4.066 4.320 0.014 0.000 0.219 148 A C 2.271 180.082 177.584 0.379 0.000 1.182 148 A CA 2.220 54.346 52.037 0.147 0.000 0.633 148 A CB -1.091 17.832 19.000 -0.128 0.000 0.819 148 A HN 0.491 8.641 8.150 -0.000 0.000 0.448 149 L N -0.068 121.462 121.223 0.511 0.000 2.027 149 L HA 0.007 4.355 4.340 0.014 0.000 0.206 149 L C 2.464 179.553 176.870 0.365 0.000 1.074 149 L CA 2.353 57.451 54.840 0.430 0.000 0.745 149 L CB -1.156 41.021 42.059 0.197 0.000 0.898 149 L HN 0.311 8.541 8.230 -0.000 0.000 0.433 150 G N -1.012 108.020 108.800 0.386 0.000 2.446 150 G HA2 -0.298 3.670 3.960 0.014 0.000 0.217 150 G HA3 -0.298 3.670 3.960 0.014 0.000 0.217 150 G C 1.587 176.483 174.900 -0.006 0.000 1.168 150 G CA 0.931 46.151 45.100 0.201 0.000 0.771 150 G HN 0.639 8.929 8.290 -0.000 0.000 0.551 151 A N 0.272 123.143 122.820 0.084 0.000 1.898 151 A HA 0.115 4.444 4.320 0.014 0.000 0.216 151 A C 2.171 179.813 177.584 0.098 0.000 1.181 151 A CA 1.535 53.591 52.037 0.031 0.000 0.620 151 A CB -0.538 18.498 19.000 0.060 0.000 0.819 151 A HN 0.430 8.580 8.150 -0.000 0.000 0.442 152 F N 0.689 120.693 119.950 0.091 0.000 2.095 152 F HA -0.168 4.367 4.527 0.014 0.000 0.298 152 F C 1.864 177.721 175.800 0.095 0.000 1.104 152 F CA 1.849 59.908 58.000 0.099 0.000 1.232 152 F CB -0.275 38.803 39.000 0.131 0.000 0.987 152 F HN 0.141 8.441 8.300 -0.000 0.000 0.475 153 L N -0.454 120.867 121.223 0.164 0.000 2.083 153 L HA -0.198 4.150 4.340 0.014 0.000 0.209 153 L C 2.379 179.313 176.870 0.107 0.000 1.083 153 L CA 0.780 55.698 54.840 0.129 0.000 0.752 153 L CB -0.731 41.512 42.059 0.307 0.000 0.899 153 L HN 0.284 8.514 8.230 -0.000 0.000 0.433 154 L N -0.650 120.624 121.223 0.084 0.000 2.093 154 L HA -0.146 4.203 4.340 0.014 0.000 0.208 154 L C 2.437 179.278 176.870 -0.048 0.000 1.085 154 L CA 1.921 56.785 54.840 0.040 0.000 0.755 154 L CB -0.728 41.277 42.059 -0.091 0.000 0.904 154 L HN 0.129 8.359 8.230 -0.000 0.000 0.435 155 T N -1.505 112.985 114.554 -0.106 0.000 2.684 155 T HA -0.289 4.070 4.350 0.014 0.000 0.267 155 T C 1.772 176.355 174.700 -0.195 0.000 1.036 155 T CA 1.873 63.883 62.100 -0.149 0.000 1.148 155 T CB -0.469 68.298 68.868 -0.168 0.000 0.863 155 T HN 0.610 8.850 8.240 -0.000 0.000 0.436 156 H N 0.952 119.802 119.070 -0.367 0.000 2.290 156 H HA -0.002 4.563 4.556 0.014 0.000 0.298 156 H C 2.042 177.254 175.328 -0.193 0.000 1.087 156 H CA 1.647 57.495 56.048 -0.333 0.000 1.291 156 H CB -0.583 28.930 29.762 -0.414 0.000 1.369 156 H HN 0.348 8.628 8.280 -0.000 0.000 0.492 157 I N -0.150 120.277 120.570 -0.238 0.000 2.179 157 I HA -0.275 3.904 4.170 0.014 0.000 0.242 157 I C 2.420 178.420 176.117 -0.195 0.000 1.088 157 I CA 1.212 62.387 61.300 -0.208 0.000 1.357 157 I CB -0.301 37.689 38.000 -0.018 0.000 1.051 157 I HN 0.263 8.473 8.210 -0.000 0.000 0.409 158 L N -0.051 121.091 121.223 -0.136 0.000 2.012 158 L HA -0.247 4.102 4.340 0.014 0.000 0.210 158 L C 2.626 179.401 176.870 -0.157 0.000 1.073 158 L CA 1.792 56.560 54.840 -0.119 0.000 0.748 158 L CB -0.958 41.051 42.059 -0.083 0.000 0.891 158 L HN 0.282 8.512 8.230 -0.000 0.000 0.431 159 T N -1.585 112.853 114.554 -0.192 0.000 2.777 159 T HA -0.255 4.104 4.350 0.014 0.000 0.266 159 T C 1.847 176.418 174.700 -0.215 0.000 1.040 159 T CA 1.297 63.287 62.100 -0.183 0.000 1.141 159 T CB -0.132 68.636 68.868 -0.166 0.000 0.868 159 T HN 0.301 8.541 8.240 -0.000 0.000 0.444 160 Q N 0.309 119.918 119.800 -0.318 0.000 2.079 160 Q HA 0.012 4.361 4.340 0.014 0.000 0.200 160 Q C 2.215 178.096 176.000 -0.198 0.000 0.974 160 Q CA 1.073 56.709 55.803 -0.278 0.000 0.840 160 Q CB -0.295 28.192 28.738 -0.420 0.000 0.898 160 Q HN 0.471 8.741 8.270 -0.000 0.000 0.430 161 L N 0.175 121.283 121.223 -0.191 0.000 2.083 161 L HA -0.223 4.125 4.340 0.014 0.000 0.209 161 L C 2.576 179.301 176.870 -0.243 0.000 1.083 161 L CA 1.294 56.025 54.840 -0.182 0.000 0.752 161 L CB -0.341 41.639 42.059 -0.131 0.000 0.899 161 L HN 0.326 8.556 8.230 -0.000 0.000 0.433 162 Q N 0.660 120.339 119.800 -0.202 0.000 2.079 162 Q HA -0.125 4.223 4.340 0.014 0.000 0.200 162 Q C 1.089 176.954 176.000 -0.226 0.000 0.974 162 Q CA 1.077 56.760 55.803 -0.200 0.000 0.840 162 Q CB 0.005 28.658 28.738 -0.142 0.000 0.898 162 Q HN 0.404 8.674 8.270 -0.000 0.000 0.430 166 E N 1.481 121.466 120.200 -0.357 0.000 2.072 166 E HA -0.065 4.293 4.350 0.014 0.000 0.191 166 E C 1.884 178.412 176.600 -0.120 0.000 0.985 166 E CA 0.910 57.205 56.400 -0.174 0.000 0.801 166 E CB 0.086 29.708 29.700 -0.130 0.000 0.750 166 E HN 0.311 8.671 8.360 -0.000 0.000 0.452 167 E N 0.150 120.248 120.200 -0.169 0.000 2.147 167 E HA -0.183 4.175 4.350 0.014 0.000 0.199 167 E C 0.611 177.300 176.600 0.149 0.000 1.005 167 E CA 0.860 57.243 56.400 -0.029 0.000 0.810 167 E CB -0.123 29.567 29.700 -0.017 0.000 0.736 167 E HN 0.240 8.600 8.360 -0.000 0.000 0.460 168 W N 0.000 121.296 121.300 -0.007 0.000 2.388 168 W HA 0.000 4.668 4.660 0.014 0.000 0.303 168 W CA 0.000 57.340 57.345 -0.008 0.000 1.226 168 W CB 0.000 29.455 29.460 -0.009 0.000 1.126 168 W HN 0.000 8.180 8.180 -0.000 0.000 0.535