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 2py1_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSMSFSGKYQ LQSQENFEAF MKAIGLPEEL IQKGKDIKGV SEIVQNGKHF DATA SEQUENCE KFTITAGSKV IQNEFTVGEE CELETMTGEK VKTVVQLEGD NKLVTTFKNI DATA SEQUENCE KSVTELNGDI ITNTMTLGDI VFKRISKRI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.004 3.960 0.074 0.000 0.244 1 G C 0.000 174.940 174.900 0.066 0.000 0.946 1 G CA 0.000 45.137 45.100 0.062 0.000 0.502 2 S N 3.982 119.722 115.700 0.068 0.000 2.446 2 S HA 0.193 4.711 4.470 0.079 0.000 0.230 2 S C -0.849 173.790 174.600 0.065 0.000 1.051 2 S CA 0.607 58.846 58.200 0.065 0.000 1.113 2 S CB 0.521 63.746 63.200 0.042 0.000 1.184 2 S HN 0.014 8.362 8.310 0.063 0.000 0.435 3 M N 2.770 122.432 119.600 0.103 0.000 2.727 3 M HA 0.362 4.857 4.480 0.025 0.000 0.300 3 M C -0.876 175.479 176.300 0.092 0.000 1.246 3 M CA -1.007 54.334 55.300 0.068 0.000 0.835 3 M CB 1.941 34.569 32.600 0.047 0.000 1.755 3 M HN -0.216 8.165 8.290 0.153 0.000 0.473 4 S N 0.862 116.568 115.700 0.009 0.000 2.488 4 S HA 0.138 4.665 4.470 0.097 0.000 0.310 4 S C -1.130 173.476 174.600 0.010 0.000 1.093 4 S CA -0.191 58.032 58.200 0.038 0.000 1.129 4 S CB -0.517 62.687 63.200 0.007 0.000 0.989 4 S HN 0.056 8.333 8.310 -0.057 0.000 0.479 5 F N 3.360 123.375 119.950 0.108 0.000 2.873 5 F HA 0.024 4.591 4.527 0.067 0.000 0.289 5 F C -0.649 175.215 175.800 0.107 0.000 1.206 5 F CA -0.008 58.069 58.000 0.128 0.000 1.401 5 F CB 0.304 39.489 39.000 0.307 0.000 0.996 5 F HN 0.084 8.632 8.300 0.414 0.000 0.511 6 S N 0.127 115.934 115.700 0.178 0.000 2.664 6 S HA 0.289 5.079 4.470 0.126 -0.244 0.262 6 S C -0.542 174.102 174.600 0.072 0.000 1.229 6 S CA -1.164 57.105 58.200 0.116 0.000 1.151 6 S CB 0.429 63.679 63.200 0.084 0.000 1.054 6 S HN -0.591 7.695 8.310 0.116 0.094 0.483 7 G N 3.998 112.848 108.800 0.084 0.000 2.975 7 G HA2 0.373 4.362 3.960 0.048 0.000 0.291 7 G HA3 0.373 4.408 3.960 0.126 0.000 0.291 7 G C -3.068 171.898 174.900 0.111 0.000 1.334 7 G CA -0.045 45.109 45.100 0.091 0.000 0.843 7 G HN -0.484 7.859 8.290 0.089 0.000 0.548 8 K N -1.641 118.821 120.400 0.104 0.000 2.422 8 K HA 0.328 4.727 4.320 0.132 0.000 0.251 8 K C -1.676 174.968 176.600 0.073 0.000 0.933 8 K CA -0.222 56.122 56.287 0.095 0.000 0.798 8 K CB 2.886 35.393 32.500 0.012 0.000 1.238 8 K HN 0.005 8.274 8.250 0.031 0.000 0.428 9 Y N 0.073 120.352 120.300 -0.035 0.000 2.457 9 Y HA 0.194 4.725 4.550 -0.032 0.000 0.343 9 Y C -2.012 173.872 175.900 -0.027 0.000 0.994 9 Y CA -0.295 57.785 58.100 -0.033 0.000 1.031 9 Y CB 3.898 42.335 38.460 -0.037 0.000 1.246 9 Y HN 0.257 8.668 8.280 0.219 0.000 0.449 10 Q N 2.138 121.978 119.800 0.067 0.000 2.282 10 Q HA 0.377 4.744 4.340 0.045 0.000 0.260 10 Q C -1.191 174.840 176.000 0.052 0.000 0.964 10 Q CA -2.193 53.633 55.803 0.039 0.000 0.880 10 Q CB 3.316 32.050 28.738 -0.007 0.000 1.286 10 Q HN 0.461 8.728 8.270 -0.006 0.000 0.445 11 L N 1.882 123.127 121.223 0.037 0.000 2.573 11 L HA -0.182 4.183 4.340 0.043 0.000 0.290 11 L C -1.038 175.843 176.870 0.019 0.000 1.247 11 L CA 1.367 56.224 54.840 0.028 0.000 0.876 11 L CB -0.359 41.704 42.059 0.007 0.000 1.123 11 L HN 0.211 8.458 8.230 0.028 0.000 0.505 12 Q N 5.554 125.369 119.800 0.024 0.000 2.517 12 Q HA 0.136 4.480 4.340 0.007 0.000 0.188 12 Q C -0.109 175.901 176.000 0.017 0.000 0.736 12 Q CA -0.345 55.468 55.803 0.017 0.000 0.834 12 Q CB 2.853 31.606 28.738 0.025 0.000 1.198 12 Q HN 0.484 8.772 8.270 0.031 0.000 0.596 13 S N -0.907 114.810 115.700 0.027 0.000 2.566 13 S HA 0.395 4.887 4.470 0.036 0.000 0.298 13 S C -2.325 172.312 174.600 0.063 0.000 1.083 13 S CA -0.154 58.070 58.200 0.040 0.000 0.978 13 S CB 2.127 65.349 63.200 0.037 0.000 1.073 13 S HN -0.543 7.785 8.310 0.029 0.000 0.491 14 Q N 0.762 120.624 119.800 0.103 0.000 2.418 14 Q HA 0.360 4.790 4.340 0.151 0.000 0.282 14 Q C -1.110 175.025 176.000 0.224 0.000 1.044 14 Q CA -0.922 54.987 55.803 0.176 0.000 0.813 14 Q CB 3.495 32.359 28.738 0.210 0.000 1.428 14 Q HN -0.073 8.259 8.270 0.103 0.000 0.402 15 E N 1.241 121.612 120.200 0.286 0.000 2.165 15 E HA 0.142 4.604 4.350 0.186 0.000 0.266 15 E C -0.880 175.869 176.600 0.248 0.000 0.889 15 E CA -0.886 55.658 56.400 0.239 0.000 0.756 15 E CB 1.478 31.288 29.700 0.183 0.000 1.131 15 E HN -0.068 8.517 8.360 0.376 0.000 0.411 16 N N 3.654 122.405 118.700 0.085 0.000 2.629 16 N HA -0.336 4.233 4.740 -0.285 0.000 0.278 16 N C -0.077 175.323 175.510 -0.183 0.000 1.102 16 N CA 1.139 54.116 53.050 -0.122 0.000 0.759 16 N CB -0.571 37.879 38.487 -0.062 0.000 0.911 16 N HN 0.569 8.994 8.380 0.075 0.000 0.553 17 F N -1.886 118.028 119.950 -0.061 0.000 2.149 17 F HA -0.167 4.177 4.527 -0.304 0.000 0.294 17 F C 1.316 177.041 175.800 -0.126 0.000 1.095 17 F CA 2.115 60.028 58.000 -0.144 0.000 1.276 17 F CB -0.376 38.590 39.000 -0.057 0.000 1.023 17 F HN -0.030 8.061 8.300 -0.348 0.000 0.480 18 E N 0.253 120.062 120.200 -0.652 0.000 2.265 18 E HA -0.315 4.074 4.350 0.065 0.000 0.196 18 E C 1.327 177.802 176.600 -0.207 0.000 0.996 18 E CA 2.409 58.642 56.400 -0.278 0.000 0.832 18 E CB -1.466 27.982 29.700 -0.421 0.000 0.756 18 E HN 0.461 7.491 8.360 -2.216 0.000 0.491 19 A N -1.422 121.232 122.820 -0.276 0.000 1.908 19 A HA -0.222 3.999 4.320 -0.165 0.000 0.218 19 A C 1.687 179.186 177.584 -0.142 0.000 1.181 19 A CA 2.751 54.677 52.037 -0.184 0.000 0.627 19 A CB -1.048 17.852 19.000 -0.167 0.000 0.818 19 A HN 0.238 8.021 8.150 -0.395 0.131 0.445 20 F N -2.492 117.254 119.950 -0.340 0.000 2.269 20 F HA -0.296 4.064 4.527 -0.279 0.000 0.301 20 F C 1.186 176.879 175.800 -0.178 0.000 1.082 20 F CA 3.349 61.153 58.000 -0.327 0.000 1.360 20 F CB 0.235 38.903 39.000 -0.552 0.000 1.041 20 F HN -0.653 7.471 8.300 -0.133 0.097 0.512 21 M N -1.314 118.302 119.600 0.027 0.000 2.287 21 M HA -0.304 4.205 4.480 0.048 0.000 0.266 21 M C 1.643 177.913 176.300 -0.050 0.000 1.079 21 M CA 3.032 58.343 55.300 0.018 0.000 1.146 21 M CB 0.181 32.813 32.600 0.054 0.000 1.374 21 M HN -0.460 7.679 8.290 0.016 0.160 0.435 22 K N 0.485 120.840 120.400 -0.074 0.000 2.211 22 K HA -0.196 4.090 4.320 -0.057 0.000 0.203 22 K C 2.032 178.571 176.600 -0.101 0.000 1.050 22 K CA 2.590 58.831 56.287 -0.078 0.000 0.945 22 K CB -0.252 32.199 32.500 -0.082 0.000 0.732 22 K HN 0.053 8.170 8.250 -0.083 0.084 0.451 23 A N -1.847 120.882 122.820 -0.153 0.000 1.930 23 A HA -0.202 4.034 4.320 -0.141 0.000 0.217 23 A C 1.424 178.906 177.584 -0.170 0.000 1.175 23 A CA 2.655 54.580 52.037 -0.187 0.000 0.627 23 A CB -0.190 18.631 19.000 -0.300 0.000 0.815 23 A HN -0.363 7.569 8.150 -0.176 0.112 0.443 24 I N -9.152 111.318 120.570 -0.168 0.000 3.030 24 I HA -0.000 4.099 4.170 -0.117 0.000 0.270 24 I C 0.540 176.619 176.117 -0.063 0.000 1.211 24 I CA 0.129 61.360 61.300 -0.115 0.000 1.479 24 I CB 0.560 38.498 38.000 -0.103 0.000 1.105 24 I HN -1.028 6.967 8.210 -0.175 0.110 0.447 25 G N 0.674 109.439 108.800 -0.058 0.000 2.526 25 G HA2 -0.324 3.613 3.960 -0.039 0.000 0.225 25 G HA3 -0.324 3.617 3.960 -0.031 0.000 0.225 25 G C -1.651 173.238 174.900 -0.018 0.000 1.120 25 G CA -0.260 44.818 45.100 -0.036 0.000 0.904 25 G HN -0.062 7.955 8.290 -0.071 0.231 0.498 26 L N 1.086 122.300 121.223 -0.014 0.000 2.322 26 L HA 0.486 4.830 4.340 0.007 0.000 0.279 26 L C -1.649 175.225 176.870 0.006 0.000 1.036 26 L CA -3.370 51.473 54.840 0.005 0.000 0.807 26 L CB 1.276 43.349 42.059 0.022 0.000 1.226 26 L HN 0.089 8.177 8.230 -0.024 0.127 0.433 27 P HA 0.229 4.652 4.420 0.006 0.000 0.281 27 P C 0.178 177.492 177.300 0.023 0.000 1.286 27 P CA -1.086 62.022 63.100 0.012 0.000 0.780 27 P CB 0.718 32.426 31.700 0.012 0.000 1.157 28 E N -1.115 119.099 120.200 0.023 0.000 2.285 28 E HA -0.337 4.042 4.350 0.048 0.000 0.194 28 E C 1.838 178.463 176.600 0.042 0.000 0.997 28 E CA 3.289 59.711 56.400 0.037 0.000 0.845 28 E CB -0.875 28.843 29.700 0.031 0.000 0.782 28 E HN 0.445 8.816 8.360 0.017 0.000 0.491 29 E N 0.527 120.745 120.200 0.030 0.000 2.051 29 E HA -0.209 4.157 4.350 0.026 0.000 0.192 29 E C 2.318 178.936 176.600 0.031 0.000 0.991 29 E CA 2.786 59.202 56.400 0.027 0.000 0.799 29 E CB -0.640 29.072 29.700 0.020 0.000 0.748 29 E HN 0.444 8.794 8.360 0.024 0.025 0.449 30 L N -1.968 119.275 121.223 0.034 0.000 2.109 30 L HA -0.279 4.079 4.340 0.031 0.000 0.207 30 L C 2.015 178.917 176.870 0.052 0.000 1.086 30 L CA 2.640 57.503 54.840 0.038 0.000 0.760 30 L CB -0.308 41.774 42.059 0.037 0.000 0.910 30 L HN -0.203 8.046 8.230 0.032 0.000 0.437 31 I N -0.367 120.246 120.570 0.071 0.000 2.252 31 I HA -0.465 3.784 4.170 0.131 0.000 0.245 31 I C 2.591 178.773 176.117 0.108 0.000 1.102 31 I CA 4.069 65.442 61.300 0.122 0.000 1.385 31 I CB -0.170 37.917 38.000 0.146 0.000 1.064 31 I HN -0.434 7.744 8.210 0.062 0.070 0.414 32 Q N -1.440 118.406 119.800 0.076 0.000 2.230 32 Q HA -0.283 4.091 4.340 0.057 0.000 0.202 32 Q C 2.336 178.343 176.000 0.012 0.000 0.963 32 Q CA 2.946 58.778 55.803 0.047 0.000 0.866 32 Q CB -0.229 28.534 28.738 0.042 0.000 0.931 32 Q HN 0.585 8.763 8.270 0.068 0.132 0.452 33 K N -0.020 120.390 120.400 0.016 0.000 2.021 33 K HA -0.202 4.117 4.320 -0.000 0.000 0.205 33 K C 2.970 179.564 176.600 -0.009 0.000 1.047 33 K CA 2.815 59.105 56.287 0.005 0.000 0.943 33 K CB -0.057 32.451 32.500 0.013 0.000 0.725 33 K HN -0.293 7.840 8.250 0.029 0.134 0.439 34 G N -1.335 107.464 108.800 -0.002 0.000 2.442 34 G HA2 -0.254 3.699 3.960 -0.012 0.000 0.219 34 G HA3 -0.254 3.707 3.960 0.001 0.000 0.219 34 G C 1.165 176.021 174.900 -0.073 0.000 1.141 34 G CA 1.811 46.901 45.100 -0.017 0.000 0.763 34 G HN 0.464 8.654 8.290 0.018 0.111 0.554 35 K N -0.323 120.010 120.400 -0.112 0.000 2.283 35 K HA -0.227 3.894 4.320 -0.332 0.000 0.202 35 K C 0.320 176.828 176.600 -0.154 0.000 1.048 35 K CA 2.057 58.200 56.287 -0.240 0.000 0.948 35 K CB -0.059 32.239 32.500 -0.336 0.000 0.742 35 K HN -0.304 7.903 8.250 -0.063 0.006 0.458 36 D N -3.287 117.062 120.400 -0.085 0.000 2.349 36 D HA -0.059 4.541 4.640 -0.066 0.000 0.215 36 D C -0.117 176.154 176.300 -0.048 0.000 1.016 36 D CA 0.406 54.371 54.000 -0.058 0.000 0.870 36 D CB 0.936 41.717 40.800 -0.033 0.000 0.917 36 D HN -0.390 7.767 8.370 -0.063 0.175 0.524 37 I N 0.484 121.024 120.570 -0.050 0.000 2.404 37 I HA 0.074 4.227 4.170 -0.028 0.000 0.293 37 I C -0.947 175.144 176.117 -0.043 0.000 0.992 37 I CA -1.636 59.643 61.300 -0.034 0.000 1.149 37 I CB 1.938 39.927 38.000 -0.018 0.000 1.315 37 I HN -0.435 7.527 8.210 -0.061 0.211 0.446 38 K N 5.740 126.121 120.400 -0.031 0.000 2.368 38 K HA 0.031 4.326 4.320 -0.042 0.000 0.282 38 K C 0.049 176.641 176.600 -0.015 0.000 1.035 38 K CA -0.140 56.130 56.287 -0.028 0.000 0.973 38 K CB 0.222 32.711 32.500 -0.020 0.000 0.957 38 K HN 0.145 8.381 8.250 -0.023 0.000 0.474 39 G N 2.079 110.870 108.800 -0.014 0.000 2.663 39 G HA2 0.133 4.095 3.960 0.004 0.000 0.320 39 G HA3 0.133 4.091 3.960 -0.003 0.000 0.320 39 G C -1.357 173.552 174.900 0.016 0.000 0.937 39 G CA -0.521 44.579 45.100 0.000 0.000 1.332 39 G HN 0.174 8.450 8.290 -0.023 0.000 0.461 40 V N 5.637 125.565 119.914 0.022 0.000 2.417 40 V HA 0.067 4.213 4.120 0.044 0.000 0.291 40 V C -1.143 174.973 176.094 0.037 0.000 1.024 40 V CA -0.656 61.664 62.300 0.034 0.000 0.861 40 V CB 1.626 33.466 31.823 0.028 0.000 0.985 40 V HN -0.590 7.612 8.190 0.020 0.000 0.436 41 S N 6.012 121.734 115.700 0.037 0.000 2.552 41 S HA 0.387 4.878 4.470 0.036 0.000 0.314 41 S C -1.133 173.451 174.600 -0.026 0.000 1.099 41 S CA -0.894 57.317 58.200 0.017 0.000 1.070 41 S CB 1.655 64.871 63.200 0.026 0.000 0.998 41 S HN 0.263 8.602 8.310 0.048 0.000 0.474 42 E N 6.299 126.469 120.200 -0.051 0.000 2.266 42 E HA 0.177 4.511 4.350 -0.026 0.000 0.277 42 E C -1.446 175.020 176.600 -0.223 0.000 1.018 42 E CA -0.253 56.103 56.400 -0.073 0.000 0.840 42 E CB 1.918 31.603 29.700 -0.025 0.000 1.082 42 E HN 0.276 8.621 8.360 -0.025 0.000 0.395 43 I N 3.587 124.051 120.570 -0.177 0.000 2.406 43 I HA 0.178 4.032 4.170 -0.526 0.000 0.290 43 I C -1.297 174.788 176.117 -0.053 0.000 0.999 43 I CA -0.565 60.586 61.300 -0.248 0.000 1.124 43 I CB 1.839 39.724 38.000 -0.192 0.000 1.289 43 I HN -0.387 7.781 8.210 -0.070 0.000 0.441 44 V N 7.542 127.443 119.914 -0.022 0.000 2.555 44 V HA 0.286 4.437 4.120 0.051 0.000 0.302 44 V C -1.192 174.993 176.094 0.151 0.000 1.038 44 V CA -1.749 60.584 62.300 0.054 0.000 0.887 44 V CB 2.452 34.289 31.823 0.024 0.000 0.991 44 V HN 0.402 8.533 8.190 -0.099 0.000 0.434 45 Q N 5.352 125.176 119.800 0.039 0.000 2.375 45 Q HA 0.172 4.129 4.340 -0.638 0.000 0.271 45 Q C -1.472 174.266 176.000 -0.436 0.000 1.074 45 Q CA -1.190 54.450 55.803 -0.270 0.000 0.808 45 Q CB 3.321 32.133 28.738 0.124 0.000 1.327 45 Q HN 0.173 8.456 8.270 0.022 0.000 0.441 46 N N 3.215 121.458 118.700 -0.762 0.000 2.732 46 N HA 0.137 4.704 4.740 -0.289 0.000 0.247 46 N C 0.075 175.347 175.510 -0.398 0.000 1.305 46 N CA 0.176 52.921 53.050 -0.508 0.000 0.762 46 N CB 1.790 39.923 38.487 -0.591 0.000 1.361 46 N HN 0.090 7.754 8.380 -1.192 0.000 0.545 47 G N 4.784 113.425 108.800 -0.263 0.000 4.825 47 G HA2 -0.484 3.425 3.960 -0.085 0.000 0.224 47 G HA3 -0.484 3.430 3.960 -0.077 0.000 0.224 47 G C -0.325 174.455 174.900 -0.201 0.000 1.356 47 G CA 2.311 47.322 45.100 -0.148 0.000 0.966 47 G HN 0.259 8.419 8.290 -0.217 0.000 0.690 48 K N 0.093 120.333 120.400 -0.266 0.000 2.826 48 K HA 0.020 4.250 4.320 -0.150 0.000 0.195 48 K C -0.357 176.057 176.600 -0.310 0.000 1.516 48 K CA 0.187 56.361 56.287 -0.188 0.000 1.213 48 K CB 1.811 34.317 32.500 0.010 0.000 1.762 48 K HN 0.130 8.190 8.250 -0.229 0.052 0.583 49 H N 1.946 120.867 119.070 -0.248 0.000 2.803 49 H HA 0.155 4.890 4.556 0.102 -0.118 0.330 49 H C -1.110 174.055 175.328 -0.271 0.000 1.057 49 H CA 0.141 56.129 56.048 -0.100 0.000 1.458 49 H CB -0.123 29.618 29.762 -0.035 0.000 1.470 49 H HN -0.694 7.615 8.280 0.048 0.000 0.560 50 F N 3.570 123.536 119.950 0.027 0.000 2.482 50 F HA 0.316 4.797 4.527 -0.192 -0.069 0.331 50 F C -0.589 175.299 175.800 0.147 0.000 1.115 50 F CA -1.226 56.762 58.000 -0.021 0.000 0.955 50 F CB 3.178 42.189 39.000 0.019 0.000 1.136 50 F HN 0.700 9.322 8.300 0.538 0.000 0.452 51 K N 2.432 122.959 120.400 0.213 0.000 2.172 51 K HA 0.287 4.923 4.320 0.331 -0.118 0.276 51 K C -1.577 175.146 176.600 0.205 0.000 1.013 51 K CA -0.363 56.069 56.287 0.241 0.000 0.913 51 K CB 1.929 34.524 32.500 0.158 0.000 1.055 51 K HN 0.418 8.603 8.250 0.082 0.114 0.461 52 F N 4.016 124.045 119.950 0.131 0.000 2.523 52 F HA 0.484 5.060 4.527 0.081 0.000 0.329 52 F C -0.761 175.087 175.800 0.079 0.000 1.061 52 F CA -0.809 57.245 58.000 0.090 0.000 0.967 52 F CB 4.652 43.696 39.000 0.074 0.000 1.218 52 F HN -0.185 8.370 8.300 0.425 0.000 0.480 53 T N 2.166 116.859 114.554 0.232 0.000 2.912 53 T HA 0.460 5.095 4.350 0.169 -0.183 0.299 53 T C -1.814 172.996 174.700 0.183 0.000 1.052 53 T CA -0.778 61.420 62.100 0.164 0.000 0.996 53 T CB 2.974 71.888 68.868 0.077 0.000 1.070 53 T HN -0.046 8.291 8.240 0.162 0.000 0.465 54 I N 4.856 125.512 120.570 0.144 0.000 2.410 54 I HA 0.265 4.513 4.170 0.131 0.000 0.286 54 I C -1.314 174.852 176.117 0.082 0.000 1.009 54 I CA -0.370 61.002 61.300 0.121 0.000 1.111 54 I CB 3.049 41.121 38.000 0.120 0.000 1.262 54 I HN 0.382 8.667 8.210 0.125 0.000 0.443 55 T N 10.512 125.106 114.554 0.067 0.000 3.465 55 T HA 0.434 5.062 4.350 0.047 -0.249 0.323 55 T C -0.375 174.350 174.700 0.041 0.000 1.774 55 T CA -1.106 61.023 62.100 0.048 0.000 1.348 55 T CB -0.300 68.591 68.868 0.039 0.000 1.147 55 T HN 0.558 8.840 8.240 0.070 0.000 0.778 56 A N 4.487 127.334 122.820 0.045 0.000 3.074 56 A HA -0.013 4.328 4.320 0.036 0.000 0.251 56 A C -0.377 177.225 177.584 0.031 0.000 1.695 56 A CA -0.413 51.648 52.037 0.039 0.000 1.343 56 A CB -1.844 17.184 19.000 0.047 0.000 1.078 56 A HN 0.128 8.270 8.150 0.051 0.039 0.644 57 G N 1.001 109.816 108.800 0.024 0.000 2.742 57 G HA2 -0.213 3.754 3.960 0.013 0.000 0.257 57 G HA3 -0.213 3.758 3.960 0.018 0.000 0.257 57 G C 0.101 175.013 174.900 0.019 0.000 1.143 57 G CA -0.333 44.778 45.100 0.018 0.000 1.064 57 G HN -0.131 8.096 8.290 0.023 0.077 0.529 58 S N -0.691 115.020 115.700 0.020 0.000 1.480 58 S HA -0.444 4.037 4.470 0.018 0.000 0.244 58 S C -0.021 174.595 174.600 0.026 0.000 0.702 58 S CA 2.247 60.459 58.200 0.020 0.000 1.288 58 S CB -0.495 62.714 63.200 0.016 0.000 1.411 58 S HN 0.579 8.900 8.310 0.019 0.000 0.505 59 K N 1.976 122.393 120.400 0.028 0.000 2.569 59 K HA -0.263 4.075 4.320 0.030 0.000 0.280 59 K C -1.134 175.490 176.600 0.040 0.000 0.984 59 K CA 1.173 57.480 56.287 0.032 0.000 1.064 59 K CB 0.143 32.663 32.500 0.033 0.000 0.866 59 K HN -0.348 7.853 8.250 0.025 0.064 0.492 60 V N -0.090 119.849 119.914 0.043 0.000 2.864 60 V HA 0.753 5.183 4.120 0.059 -0.274 0.314 60 V C 0.051 176.181 176.094 0.060 0.000 1.073 60 V CA -2.416 59.916 62.300 0.053 0.000 0.956 60 V CB 2.735 34.587 31.823 0.049 0.000 1.023 60 V HN -0.087 8.127 8.190 0.039 0.000 0.435 61 I N 3.350 123.965 120.570 0.076 0.000 2.465 61 I HA 0.213 4.424 4.170 0.069 0.000 0.291 61 I C -1.336 174.840 176.117 0.097 0.000 1.014 61 I CA -0.779 60.570 61.300 0.082 0.000 1.093 61 I CB 2.258 40.310 38.000 0.087 0.000 1.267 61 I HN -0.013 8.248 8.210 0.086 0.000 0.431 62 Q N 6.696 126.548 119.800 0.087 0.000 2.340 62 Q HA 0.202 4.608 4.340 0.111 0.000 0.259 62 Q C -1.392 174.672 176.000 0.107 0.000 0.964 62 Q CA -0.947 54.914 55.803 0.096 0.000 0.900 62 Q CB 0.854 29.637 28.738 0.075 0.000 1.228 62 Q HN 0.291 8.605 8.270 0.073 0.000 0.449 63 N N 4.337 123.123 118.700 0.144 0.000 2.446 63 N HA 0.216 5.026 4.740 0.118 0.000 0.272 63 N C -2.630 173.009 175.510 0.215 0.000 1.127 63 N CA 0.168 53.311 53.050 0.155 0.000 0.896 63 N CB 4.119 42.699 38.487 0.155 0.000 1.658 63 N HN 0.237 8.718 8.380 0.168 0.000 0.483 64 E N 1.475 121.795 120.200 0.199 0.000 2.199 64 E HA 0.212 4.764 4.350 0.336 0.000 0.269 64 E C -2.296 174.476 176.600 0.286 0.000 0.899 64 E CA -0.992 55.568 56.400 0.266 0.000 0.772 64 E CB 2.044 31.864 29.700 0.202 0.000 1.155 64 E HN 0.198 8.643 8.360 0.142 0.000 0.408 65 F N 3.795 123.876 119.950 0.219 0.000 2.563 65 F HA 0.233 4.825 4.527 0.108 0.000 0.316 65 F C -2.273 173.658 175.800 0.218 0.000 1.076 65 F CA -1.052 57.051 58.000 0.170 0.000 0.921 65 F CB 4.373 43.462 39.000 0.150 0.000 1.209 65 F HN 0.240 8.857 8.300 0.529 0.000 0.462 66 T N 5.537 120.097 114.554 0.011 0.000 2.829 66 T HA 0.287 4.843 4.350 0.342 0.000 0.280 66 T C -0.769 174.073 174.700 0.237 0.000 0.999 66 T CA -0.824 61.375 62.100 0.165 0.000 0.983 66 T CB 2.367 71.237 68.868 0.004 0.000 0.968 66 T HN 0.380 8.199 8.240 -0.702 0.000 0.446 67 V N 3.904 124.017 119.914 0.332 0.000 2.834 67 V HA -0.493 3.851 4.120 0.373 0.000 0.301 67 V C 0.918 177.101 176.094 0.148 0.000 1.066 67 V CA 1.187 63.653 62.300 0.276 0.000 1.052 67 V CB 0.014 31.975 31.823 0.230 0.000 1.021 67 V HN 0.410 8.811 8.190 0.351 0.000 0.480 68 G N 4.076 112.949 108.800 0.122 0.000 2.284 68 G HA2 -0.446 3.551 3.960 0.062 0.000 0.247 68 G HA3 -0.446 3.549 3.960 0.058 0.000 0.247 68 G C -1.463 173.462 174.900 0.042 0.000 1.012 68 G CA -0.079 45.062 45.100 0.069 0.000 0.618 68 G HN 0.317 8.692 8.290 0.142 0.000 0.521 69 E N 1.382 121.597 120.200 0.024 0.000 2.238 69 E HA 0.189 4.528 4.350 -0.018 0.000 0.267 69 E C -1.852 174.699 176.600 -0.083 0.000 0.887 69 E CA -1.625 54.751 56.400 -0.040 0.000 0.769 69 E CB 2.444 32.094 29.700 -0.083 0.000 1.187 69 E HN -0.672 7.611 8.360 0.044 0.104 0.416 70 E N 3.974 124.138 120.200 -0.061 0.000 2.289 70 E HA -0.105 4.395 4.350 0.062 -0.113 0.278 70 E C -0.692 175.804 176.600 -0.173 0.000 1.032 70 E CA 0.100 56.474 56.400 -0.043 0.000 0.854 70 E CB 0.533 30.233 29.700 -0.000 0.000 1.046 70 E HN 0.135 8.469 8.360 -0.044 0.000 0.409 71 C N 4.615 123.763 119.300 -0.252 0.000 2.822 71 C HA 0.353 4.673 4.460 -0.234 0.000 0.341 71 C C -2.039 172.916 174.990 -0.059 0.000 1.301 71 C CA -2.657 56.187 59.018 -0.290 0.000 1.706 71 C CB 4.397 31.722 27.740 -0.692 0.000 2.178 71 C HN 0.685 8.857 8.230 -0.096 0.000 0.481 72 E N 0.177 120.343 120.200 -0.057 0.000 2.191 72 E HA 0.752 5.279 4.350 -0.041 -0.201 0.263 72 E C -1.715 174.884 176.600 -0.003 0.000 0.881 72 E CA -1.647 54.733 56.400 -0.034 0.000 0.757 72 E CB 1.908 31.578 29.700 -0.050 0.000 1.147 72 E HN 0.108 8.417 8.360 -0.086 0.000 0.414 73 L N 0.221 121.443 121.223 -0.003 0.000 2.346 73 L HA 0.594 4.956 4.340 0.036 0.000 0.276 73 L C -1.067 175.804 176.870 0.001 0.000 1.006 73 L CA -1.286 53.567 54.840 0.022 0.000 0.817 73 L CB 3.387 45.478 42.059 0.052 0.000 1.272 73 L HN 0.051 8.251 8.230 -0.049 0.000 0.421 74 E N 4.882 125.096 120.200 0.023 0.000 2.166 74 E HA 0.119 4.685 4.350 0.016 -0.207 0.279 74 E C 0.489 177.122 176.600 0.055 0.000 1.095 74 E CA -0.346 56.071 56.400 0.029 0.000 0.888 74 E CB 0.188 29.905 29.700 0.030 0.000 1.041 74 E HN 0.393 8.773 8.360 0.032 0.000 0.414 75 T N 4.213 118.810 114.554 0.072 0.000 2.732 75 T HA -0.176 4.259 4.350 0.141 0.000 0.365 75 T C 1.878 176.634 174.700 0.093 0.000 1.077 75 T CA 0.380 62.551 62.100 0.119 0.000 1.044 75 T CB 0.714 69.684 68.868 0.170 0.000 1.220 75 T HN 0.525 8.798 8.240 0.056 0.000 0.517 76 M N -5.257 114.403 119.600 0.100 0.000 2.561 76 M HA 0.273 4.796 4.480 0.070 0.000 0.238 76 M C -0.226 176.113 176.300 0.066 0.000 1.131 76 M CA 1.847 57.195 55.300 0.079 0.000 1.046 76 M CB 0.077 32.727 32.600 0.082 0.000 1.532 76 M HN 0.114 8.478 8.290 0.122 0.000 0.497 77 T N 1.148 115.744 114.554 0.069 0.000 3.163 77 T HA 0.042 4.420 4.350 0.047 0.000 0.252 77 T C 0.379 175.105 174.700 0.044 0.000 1.056 77 T CA 0.773 62.905 62.100 0.054 0.000 0.947 77 T CB 0.100 69.003 68.868 0.057 0.000 1.016 77 T HN -0.580 7.656 8.240 0.084 0.054 0.554 78 G N 1.802 110.628 108.800 0.044 0.000 2.176 78 G HA2 -0.460 3.521 3.960 0.034 0.000 0.252 78 G HA3 -0.460 3.518 3.960 0.029 0.000 0.252 78 G C -1.069 173.848 174.900 0.029 0.000 1.024 78 G CA 0.368 45.488 45.100 0.034 0.000 0.755 78 G HN -0.381 7.866 8.290 0.052 0.074 0.507 79 E N -0.230 119.992 120.200 0.036 0.000 2.212 79 E HA 0.198 4.559 4.350 0.019 0.000 0.270 79 E C -1.354 175.255 176.600 0.015 0.000 0.956 79 E CA -1.524 54.892 56.400 0.027 0.000 0.825 79 E CB 3.145 32.867 29.700 0.037 0.000 1.167 79 E HN -0.673 7.694 8.360 0.049 0.023 0.400 80 K N 2.520 122.918 120.400 -0.004 0.000 2.293 80 K HA 0.133 4.439 4.320 -0.023 0.000 0.267 80 K C -0.850 175.715 176.600 -0.059 0.000 1.010 80 K CA -0.844 55.428 56.287 -0.025 0.000 0.875 80 K CB 0.518 33.006 32.500 -0.019 0.000 1.106 80 K HN 0.231 8.479 8.250 -0.004 0.000 0.450 81 V N 0.674 120.520 119.914 -0.115 0.000 2.769 81 V HA 0.448 4.482 4.120 -0.145 0.000 0.312 81 V C -1.650 174.314 176.094 -0.217 0.000 1.061 81 V CA -2.545 59.630 62.300 -0.208 0.000 0.931 81 V CB 3.174 34.766 31.823 -0.385 0.000 1.010 81 V HN 0.145 8.267 8.190 -0.113 0.000 0.433 82 K N 3.648 123.939 120.400 -0.183 0.000 2.264 82 K HA 0.529 4.980 4.320 -0.088 -0.184 0.277 82 K C -0.292 176.228 176.600 -0.134 0.000 1.067 82 K CA -1.565 54.651 56.287 -0.118 0.000 0.900 82 K CB -0.201 32.256 32.500 -0.072 0.000 1.124 82 K HN 0.226 8.377 8.250 -0.165 0.000 0.469 83 T N 1.292 115.807 114.554 -0.065 0.000 2.925 83 T HA 0.557 4.994 4.350 -0.084 -0.138 0.285 83 T C -1.746 173.085 174.700 0.218 0.000 1.021 83 T CA -2.306 59.785 62.100 -0.014 0.000 1.042 83 T CB 2.851 71.649 68.868 -0.116 0.000 1.037 83 T HN 0.450 8.700 8.240 0.017 0.000 0.481 84 V N 1.087 121.097 119.914 0.159 0.000 2.823 84 V HA 0.210 4.564 4.120 0.391 0.000 0.312 84 V C -2.850 173.330 176.094 0.144 0.000 1.072 84 V CA -3.059 59.374 62.300 0.222 0.000 0.937 84 V CB 2.905 34.793 31.823 0.109 0.000 1.013 84 V HN -0.310 7.924 8.190 0.074 0.000 0.430 85 V N 6.068 126.109 119.914 0.212 0.000 2.378 85 V HA 0.231 4.436 4.120 -0.018 -0.095 0.288 85 V C -2.064 174.071 176.094 0.069 0.000 1.016 85 V CA -1.936 60.409 62.300 0.075 0.000 0.840 85 V CB 0.878 32.734 31.823 0.055 0.000 0.994 85 V HN 0.404 8.797 8.190 0.339 0.000 0.431 86 Q N 7.432 127.243 119.800 0.020 0.000 2.345 86 Q HA 0.580 4.941 4.340 0.034 0.000 0.268 86 Q C -2.379 173.618 176.000 -0.005 0.000 1.054 86 Q CA -2.014 53.800 55.803 0.018 0.000 0.835 86 Q CB 3.907 32.657 28.738 0.021 0.000 1.339 86 Q HN 1.101 9.232 8.270 -0.002 0.137 0.447 87 L N 1.857 123.082 121.223 0.003 0.000 2.362 87 L HA 0.935 5.460 4.340 -0.014 -0.193 0.275 87 L C -0.848 176.031 176.870 0.014 0.000 0.998 87 L CA -1.164 53.675 54.840 -0.001 0.000 0.820 87 L CB 2.652 44.708 42.059 -0.004 0.000 1.270 87 L HN 0.365 8.605 8.230 0.016 0.000 0.415 88 E N 5.657 125.866 120.200 0.016 0.000 2.528 88 E HA 0.218 4.581 4.350 0.021 0.000 0.277 88 E C -0.970 175.643 176.600 0.023 0.000 0.980 88 E CA -0.125 56.286 56.400 0.019 0.000 0.796 88 E CB 1.821 31.529 29.700 0.014 0.000 1.427 88 E HN 0.014 8.382 8.360 0.014 0.000 0.394 89 G N 2.821 111.638 108.800 0.029 0.000 2.255 89 G HA2 -0.154 3.822 3.960 0.026 0.000 0.216 89 G HA3 -0.154 3.823 3.960 0.028 0.000 0.216 89 G C -1.241 173.686 174.900 0.045 0.000 1.307 89 G CA -0.180 44.938 45.100 0.032 0.000 1.162 89 G HN 0.160 8.469 8.290 0.031 0.000 0.494 90 D N 1.103 121.531 120.400 0.047 0.000 2.423 90 D HA 0.067 4.748 4.640 0.068 0.000 0.212 90 D C -0.469 175.884 176.300 0.088 0.000 1.060 90 D CA 0.651 54.687 54.000 0.060 0.000 0.872 90 D CB 0.513 41.336 40.800 0.039 0.000 1.012 90 D HN 0.108 8.500 8.370 0.038 0.000 0.503 91 N N -0.262 118.485 118.700 0.077 0.000 2.732 91 N HA 0.111 4.974 4.740 0.204 0.000 0.230 91 N C -2.652 172.905 175.510 0.079 0.000 1.487 91 N CA 0.638 53.750 53.050 0.104 0.000 0.765 91 N CB 1.641 40.144 38.487 0.027 0.000 1.384 91 N HN -0.049 8.363 8.380 0.054 0.000 0.530 92 K N 0.162 120.609 120.400 0.079 0.000 2.553 92 K HA 0.235 4.573 4.320 0.029 0.000 0.250 92 K C -2.876 173.732 176.600 0.013 0.000 0.953 92 K CA -0.494 55.814 56.287 0.035 0.000 0.800 92 K CB 3.207 35.719 32.500 0.019 0.000 1.243 92 K HN -0.332 7.973 8.250 0.092 0.000 0.435 93 L N 6.780 127.996 121.223 -0.011 0.000 2.333 93 L HA 0.745 5.212 4.340 -0.058 -0.162 0.280 93 L C -2.416 174.429 176.870 -0.041 0.000 1.004 93 L CA -1.268 53.541 54.840 -0.052 0.000 0.820 93 L CB 3.784 45.780 42.059 -0.105 0.000 1.247 93 L HN -0.018 8.207 8.230 -0.008 0.000 0.416 94 V N 6.239 126.133 119.914 -0.033 0.000 2.378 94 V HA 0.335 4.443 4.120 -0.021 0.000 0.288 94 V C -1.726 174.358 176.094 -0.016 0.000 1.016 94 V CA -0.875 61.414 62.300 -0.018 0.000 0.840 94 V CB 1.530 33.350 31.823 -0.005 0.000 0.994 94 V HN 1.393 9.427 8.190 -0.032 0.137 0.431 95 T N 6.809 121.354 114.554 -0.015 0.000 2.900 95 T HA 0.789 5.278 4.350 0.009 -0.133 0.295 95 T C -1.062 173.663 174.700 0.042 0.000 1.044 95 T CA -2.857 59.241 62.100 -0.004 0.000 0.995 95 T CB 2.019 70.849 68.868 -0.065 0.000 1.072 95 T HN -0.063 8.167 8.240 -0.016 0.000 0.473 96 T N 5.798 120.394 114.554 0.070 0.000 2.924 96 T HA 0.597 5.115 4.350 0.124 -0.094 0.291 96 T C -1.824 172.987 174.700 0.184 0.000 1.045 96 T CA -0.668 61.500 62.100 0.113 0.000 1.015 96 T CB 2.432 71.344 68.868 0.073 0.000 1.103 96 T HN -0.178 8.097 8.240 0.057 0.000 0.496 97 F N 1.615 121.566 119.950 0.001 0.000 2.572 97 F HA 0.282 4.810 4.527 0.003 0.000 0.342 97 F C 1.115 176.922 175.800 0.011 0.000 1.064 97 F CA -1.415 56.589 58.000 0.006 0.000 1.008 97 F CB 3.845 42.852 39.000 0.012 0.000 1.303 97 F HN 0.646 9.005 8.300 0.285 0.112 0.492 98 K N 0.687 121.065 120.400 -0.038 0.000 2.148 98 K HA -0.427 3.860 4.320 -0.055 0.000 0.213 98 K C -0.527 176.117 176.600 0.073 0.000 1.050 98 K CA 2.608 58.892 56.287 -0.006 0.000 0.932 98 K CB -0.443 32.048 32.500 -0.015 0.000 0.717 98 K HN 0.260 8.274 8.250 -0.393 0.000 0.462 99 N N -2.278 116.512 118.700 0.150 0.000 2.498 99 N HA 0.054 4.841 4.740 0.079 0.000 0.272 99 N C -2.114 173.466 175.510 0.117 0.000 1.534 99 N CA -0.084 53.029 53.050 0.104 0.000 0.873 99 N CB 0.857 39.385 38.487 0.069 0.000 1.415 99 N HN -0.249 8.289 8.380 0.262 -0.000 0.496 100 I N 0.429 121.105 120.570 0.176 0.000 2.512 100 I HA 0.218 4.429 4.170 0.068 0.000 0.287 100 I C -1.918 174.267 176.117 0.114 0.000 1.069 100 I CA -0.538 60.832 61.300 0.118 0.000 1.056 100 I CB 3.541 41.574 38.000 0.056 0.000 1.229 100 I HN -0.770 7.461 8.210 0.247 0.127 0.429 101 K N 6.995 127.433 120.400 0.064 0.000 2.285 101 K HA 0.133 4.491 4.320 0.065 0.000 0.286 101 K C -1.230 175.389 176.600 0.031 0.000 1.072 101 K CA 0.082 56.399 56.287 0.050 0.000 0.913 101 K CB 0.020 32.541 32.500 0.034 0.000 1.067 101 K HN 0.464 8.743 8.250 0.049 0.000 0.479 102 S N 5.003 120.721 115.700 0.030 0.000 2.500 102 S HA 0.795 5.473 4.470 -0.012 -0.215 0.301 102 S C -1.707 172.887 174.600 -0.010 0.000 1.092 102 S CA -1.245 56.955 58.200 -0.000 0.000 1.030 102 S CB 2.816 66.012 63.200 -0.007 0.000 1.031 102 S HN -0.239 8.099 8.310 0.048 0.000 0.483 103 V N 5.522 125.419 119.914 -0.028 0.000 2.444 103 V HA 0.244 4.351 4.120 -0.021 0.000 0.294 103 V C -1.315 174.752 176.094 -0.046 0.000 1.022 103 V CA -1.420 60.862 62.300 -0.030 0.000 0.850 103 V CB 1.852 33.660 31.823 -0.025 0.000 0.992 103 V HN 0.751 8.916 8.190 -0.041 0.000 0.426 104 T N 8.098 122.628 114.554 -0.041 0.000 2.824 104 T HA 0.495 4.809 4.350 -0.061 0.000 0.280 104 T C -0.975 173.703 174.700 -0.036 0.000 0.995 104 T CA -1.246 60.825 62.100 -0.048 0.000 1.009 104 T CB 1.657 70.495 68.868 -0.049 0.000 0.955 104 T HN 0.491 8.711 8.240 -0.034 0.000 0.452 105 E N 4.521 124.696 120.200 -0.042 0.000 2.429 105 E HA 0.340 4.681 4.350 -0.014 0.000 0.276 105 E C -2.359 174.217 176.600 -0.039 0.000 0.953 105 E CA -0.976 55.406 56.400 -0.030 0.000 0.787 105 E CB 4.186 33.868 29.700 -0.029 0.000 1.307 105 E HN 0.066 8.392 8.360 -0.057 0.000 0.458 106 L N 1.341 122.548 121.223 -0.028 0.000 2.325 106 L HA 0.262 4.565 4.340 -0.063 0.000 0.281 106 L C -1.208 175.643 176.870 -0.032 0.000 1.004 106 L CA -0.386 54.428 54.840 -0.042 0.000 0.823 106 L CB 2.039 44.071 42.059 -0.046 0.000 1.236 106 L HN -0.071 8.150 8.230 -0.015 0.000 0.415 107 N N 5.569 124.251 118.700 -0.031 0.000 2.609 107 N HA 0.262 4.991 4.740 -0.017 0.000 0.268 107 N C 0.079 175.586 175.510 -0.006 0.000 1.106 107 N CA -0.425 52.614 53.050 -0.018 0.000 0.823 107 N CB 1.428 39.904 38.487 -0.018 0.000 1.263 107 N HN -0.112 8.244 8.380 -0.039 0.000 0.533 108 G N 3.681 112.478 108.800 -0.005 0.000 2.634 108 G HA2 -0.528 3.432 3.960 -0.001 0.000 0.318 108 G HA3 -0.528 3.437 3.960 0.007 0.000 0.318 108 G C -0.599 174.323 174.900 0.036 0.000 1.207 108 G CA 2.113 47.217 45.100 0.007 0.000 0.987 108 G HN 0.476 8.759 8.290 -0.012 0.000 0.547 109 D N 3.918 124.352 120.400 0.057 0.000 2.462 109 D HA 0.223 4.983 4.640 0.200 0.000 0.221 109 D C -1.112 175.294 176.300 0.176 0.000 1.173 109 D CA -0.111 53.970 54.000 0.135 0.000 0.831 109 D CB 0.697 41.535 40.800 0.062 0.000 1.001 109 D HN 0.050 8.443 8.370 0.037 0.000 0.499 110 I N -0.384 120.235 120.570 0.081 0.000 2.406 110 I HA 0.641 5.111 4.170 0.082 -0.250 0.290 110 I C -1.728 174.380 176.117 -0.016 0.000 0.999 110 I CA -2.503 58.825 61.300 0.045 0.000 1.124 110 I CB 2.212 40.224 38.000 0.021 0.000 1.289 110 I HN 0.125 8.186 8.210 0.045 0.176 0.441 111 I N 6.651 127.187 120.570 -0.057 0.000 2.362 111 I HA 0.252 4.362 4.170 -0.100 0.000 0.289 111 I C -0.982 175.076 176.117 -0.098 0.000 0.994 111 I CA -0.799 60.433 61.300 -0.113 0.000 1.158 111 I CB 2.497 40.366 38.000 -0.218 0.000 1.315 111 I HN -0.088 8.102 8.210 -0.034 0.000 0.451 112 T N 9.448 123.946 114.554 -0.092 0.000 2.758 112 T HA 0.455 4.933 4.350 -0.116 -0.198 0.285 112 T C -1.032 173.593 174.700 -0.125 0.000 0.981 112 T CA -0.144 61.894 62.100 -0.104 0.000 0.965 112 T CB 1.113 69.934 68.868 -0.078 0.000 0.927 112 T HN 0.242 8.432 8.240 -0.083 0.000 0.448 113 N N 7.367 125.961 118.700 -0.178 0.000 2.405 113 N HA 0.484 5.140 4.740 -0.141 0.000 0.299 113 N C -1.152 174.212 175.510 -0.243 0.000 1.075 113 N CA -0.447 52.485 53.050 -0.196 0.000 0.884 113 N CB 3.598 41.948 38.487 -0.228 0.000 1.194 113 N HN -0.152 8.100 8.380 -0.212 0.000 0.491 114 T N -0.442 114.013 114.554 -0.165 0.000 2.792 114 T HA 0.417 4.660 4.350 -0.179 0.000 0.280 114 T C -1.264 173.391 174.700 -0.075 0.000 0.990 114 T CA -0.920 61.102 62.100 -0.130 0.000 0.960 114 T CB 1.742 70.566 68.868 -0.072 0.000 0.939 114 T HN -0.186 7.981 8.240 -0.122 0.000 0.439 115 M N 4.543 124.132 119.600 -0.019 0.000 2.421 115 M HA 0.349 4.868 4.480 0.065 0.000 0.287 115 M C -2.222 174.190 176.300 0.186 0.000 1.183 115 M CA 0.203 55.581 55.300 0.129 0.000 0.916 115 M CB 5.396 38.205 32.600 0.347 0.000 1.701 115 M HN 0.142 8.406 8.290 -0.045 0.000 0.470 116 T N 5.537 120.158 114.554 0.110 0.000 2.847 116 T HA 0.337 4.893 4.350 0.096 -0.149 0.291 116 T C -1.999 172.693 174.700 -0.013 0.000 0.998 116 T CA -0.889 61.249 62.100 0.063 0.000 0.967 116 T CB 0.070 68.960 68.868 0.035 0.000 0.954 116 T HN 0.169 8.452 8.240 0.072 0.000 0.441 117 L N 6.490 127.670 121.223 -0.070 0.000 2.455 117 L HA 0.317 4.570 4.340 -0.144 0.000 0.264 117 L C 0.089 176.862 176.870 -0.161 0.000 0.968 117 L CA -0.139 54.584 54.840 -0.194 0.000 0.827 117 L CB 3.891 45.663 42.059 -0.478 0.000 1.317 117 L HN 0.680 8.788 8.230 -0.025 0.107 0.407 118 G N 4.154 112.876 108.800 -0.131 0.000 2.296 118 G HA2 -0.445 3.466 3.960 -0.082 0.000 0.282 118 G HA3 -0.445 3.443 3.960 -0.119 0.000 0.282 118 G C -0.021 174.840 174.900 -0.066 0.000 1.014 118 G CA 0.942 45.982 45.100 -0.099 0.000 0.812 118 G HN 0.658 8.875 8.290 -0.121 0.000 0.508 119 D N -4.824 115.547 120.400 -0.047 0.000 3.028 119 D HA -0.427 4.203 4.640 -0.015 0.000 0.207 119 D C -1.316 174.976 176.300 -0.013 0.000 1.100 119 D CA 1.763 55.748 54.000 -0.024 0.000 0.995 119 D CB -0.410 40.376 40.800 -0.023 0.000 1.108 119 D HN 0.337 8.655 8.370 -0.050 0.022 0.421 120 I N 0.523 121.080 120.570 -0.021 0.000 2.339 120 I HA 0.111 4.291 4.170 0.018 0.000 0.290 120 I C -1.436 174.730 176.117 0.081 0.000 0.994 120 I CA -0.233 61.072 61.300 0.009 0.000 1.191 120 I CB 1.480 39.462 38.000 -0.031 0.000 1.343 120 I HN 0.239 8.193 8.210 -0.052 0.224 0.458 121 V N 9.173 129.160 119.914 0.123 0.000 2.495 121 V HA 0.867 5.354 4.120 0.267 -0.206 0.298 121 V C -1.034 175.227 176.094 0.278 0.000 1.031 121 V CA -2.393 60.023 62.300 0.194 0.000 0.871 121 V CB 2.720 34.602 31.823 0.099 0.000 0.988 121 V HN 0.214 8.458 8.190 0.090 0.000 0.432 122 F N 7.930 127.926 119.950 0.076 0.000 2.599 122 F HA 0.508 5.058 4.527 0.039 0.000 0.311 122 F C -2.585 173.236 175.800 0.035 0.000 1.076 122 F CA -1.732 56.304 58.000 0.059 0.000 0.937 122 F CB 2.918 41.972 39.000 0.090 0.000 1.282 122 F HN -0.019 8.651 8.300 0.617 0.000 0.460 123 K N 0.635 120.848 120.400 -0.312 0.000 2.208 123 K HA 0.730 4.910 4.320 -0.600 -0.220 0.247 123 K C -0.667 175.704 176.600 -0.381 0.000 0.953 123 K CA -1.865 54.169 56.287 -0.421 0.000 0.837 123 K CB 3.030 35.423 32.500 -0.178 0.000 1.131 123 K HN -0.026 8.205 8.250 -0.030 0.000 0.431 124 R N 0.178 120.460 120.500 -0.363 0.000 2.599 124 R HA 0.285 4.578 4.340 -0.079 0.000 0.295 124 R C -1.834 174.406 176.300 -0.100 0.000 0.963 124 R CA -0.899 55.093 56.100 -0.181 0.000 0.883 124 R CB 3.184 33.369 30.300 -0.192 0.000 1.171 124 R HN -0.002 8.045 8.270 -0.371 0.000 0.450 125 I N 2.891 123.440 120.570 -0.034 0.000 2.509 125 I HA 0.486 4.798 4.170 -0.031 -0.161 0.293 125 I C -1.059 175.069 176.117 0.017 0.000 1.020 125 I CA -1.118 60.174 61.300 -0.013 0.000 1.088 125 I CB 3.340 41.340 38.000 -0.002 0.000 1.267 125 I HN -0.003 8.204 8.210 -0.004 0.000 0.430 126 S N 3.896 119.621 115.700 0.042 0.000 2.572 126 S HA 0.280 4.798 4.470 0.079 0.000 0.274 126 S C -1.650 173.060 174.600 0.183 0.000 1.150 126 S CA -1.093 57.173 58.200 0.109 0.000 0.944 126 S CB 2.382 65.666 63.200 0.141 0.000 1.071 126 S HN 0.188 8.516 8.310 0.031 0.000 0.479 127 K N 3.495 123.971 120.400 0.126 0.000 2.106 127 K HA 0.437 5.065 4.320 0.119 -0.236 0.246 127 K C -0.454 176.100 176.600 -0.077 0.000 0.987 127 K CA -2.350 53.978 56.287 0.068 0.000 0.904 127 K CB 2.730 35.236 32.500 0.009 0.000 1.071 127 K HN 0.351 8.648 8.250 0.079 0.000 0.453 128 R N 3.126 123.495 120.500 -0.219 0.000 2.309 128 R HA -0.171 3.458 4.340 -1.186 0.000 0.331 128 R C -0.311 175.792 176.300 -0.329 0.000 1.116 128 R CA 0.403 56.172 56.100 -0.552 0.000 0.970 128 R CB -1.222 28.839 30.300 -0.398 0.000 1.024 128 R HN 0.361 8.572 8.270 -0.100 0.000 0.472 129 I N 0.000 120.374 120.570 -0.327 0.000 2.984 129 I HA 0.000 4.082 4.170 -0.146 0.000 0.288 129 I CA 0.000 61.191 61.300 -0.181 0.000 1.566 129 I CB 0.000 37.900 38.000 -0.167 0.000 1.214 129 I HN 0.000 7.951 8.210 -0.431 0.000 0.494