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 1xs9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTMSRRNTDA ITIHSILDWI EDNLESPLSL EKVSERSGYS KWHLQRMFKK DATA SEQUENCE ETGHSLGQYI RSRKMTEIAQ KLKESNEPIL YLAERYGFES QQTLTRTFKN DATA SEQUENCE YFDVPPHKYR MTNMQGESRF LHPLNHYNS 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 4.479 4.480 -0.002 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 2 T N 0.937 115.490 114.554 -0.003 0.000 3.730 2 T HA -0.222 4.126 4.350 -0.003 0.000 0.391 2 T C -1.364 173.333 174.700 -0.004 0.000 0.763 2 T CA 0.831 62.930 62.100 -0.003 0.000 2.052 2 T CB -0.513 68.354 68.868 -0.002 0.000 1.751 2 T HN 0.190 8.428 8.240 -0.002 0.000 0.772 3 M N 0.651 120.248 119.600 -0.006 0.000 2.463 3 M HA 0.027 4.502 4.480 -0.008 0.000 0.201 3 M C -1.272 175.022 176.300 -0.010 0.000 1.799 3 M CA 0.870 56.164 55.300 -0.009 0.000 1.094 3 M CB 1.316 33.909 32.600 -0.011 0.000 1.408 3 M HN -0.480 7.806 8.290 -0.006 0.000 0.581 4 S N -1.376 114.318 115.700 -0.010 0.000 3.698 4 S HA -0.180 4.286 4.470 -0.008 0.000 0.338 4 S C -0.959 173.634 174.600 -0.013 0.000 1.089 4 S CA 1.226 59.421 58.200 -0.009 0.000 0.991 4 S CB -0.536 62.661 63.200 -0.005 0.000 0.909 4 S HN 0.079 8.383 8.310 -0.009 0.000 0.485 5 R N -2.146 118.342 120.500 -0.020 0.000 3.275 5 R HA 0.221 4.546 4.340 -0.025 0.000 0.154 5 R C -0.184 176.088 176.300 -0.047 0.000 0.843 5 R CA 0.173 56.255 56.100 -0.030 0.000 1.027 5 R CB 0.984 31.265 30.300 -0.033 0.000 1.423 5 R HN -0.132 8.116 8.270 -0.020 0.011 0.530 6 R N -0.598 119.870 120.500 -0.053 0.000 2.892 6 R HA 0.296 4.588 4.340 -0.081 0.000 0.265 6 R C -1.716 174.559 176.300 -0.042 0.000 1.025 6 R CA -0.749 55.309 56.100 -0.071 0.000 0.982 6 R CB 1.698 31.934 30.300 -0.107 0.000 1.185 6 R HN -0.482 7.763 8.270 -0.042 0.000 0.484 7 N N -0.136 118.543 118.700 -0.035 0.000 2.417 7 N HA 0.084 4.817 4.740 -0.012 0.000 0.300 7 N C 1.058 176.566 175.510 -0.003 0.000 1.102 7 N CA -1.139 51.903 53.050 -0.014 0.000 0.886 7 N CB 1.790 40.273 38.487 -0.006 0.000 1.203 7 N HN 0.132 8.483 8.380 -0.048 0.000 0.496 8 T N 3.599 118.156 114.554 0.006 0.000 2.833 8 T HA -0.294 4.065 4.350 0.016 0.000 0.269 8 T C 1.120 175.839 174.700 0.031 0.000 1.054 8 T CA 4.137 66.247 62.100 0.017 0.000 1.135 8 T CB -0.219 68.658 68.868 0.016 0.000 0.869 8 T HN 0.447 8.689 8.240 0.003 0.000 0.466 9 D N 0.436 120.853 120.400 0.029 0.000 2.347 9 D HA -0.044 4.627 4.640 0.052 0.000 0.215 9 D C 0.344 176.674 176.300 0.051 0.000 0.976 9 D CA 2.346 56.370 54.000 0.041 0.000 0.884 9 D CB -0.555 40.264 40.800 0.030 0.000 0.915 9 D HN 0.300 8.837 8.370 0.020 -0.155 0.526 10 A N -0.782 122.064 122.820 0.043 0.000 1.924 10 A HA -0.125 4.242 4.320 0.078 0.000 0.211 10 A C 0.997 178.639 177.584 0.096 0.000 1.198 10 A CA 2.460 54.535 52.037 0.063 0.000 0.657 10 A CB 0.296 19.311 19.000 0.026 0.000 0.852 10 A HN -0.512 7.449 8.150 0.028 0.205 0.454 11 I N -1.534 119.071 120.570 0.058 0.000 2.335 11 I HA -0.325 3.901 4.170 0.095 0.000 0.251 11 I C 1.616 177.800 176.117 0.111 0.000 1.129 11 I CA 2.150 63.495 61.300 0.075 0.000 1.402 11 I CB 0.102 38.120 38.000 0.029 0.000 1.069 11 I HN 0.185 8.412 8.210 0.029 0.000 0.424 12 T N -0.337 114.276 114.554 0.099 0.000 3.035 12 T HA -0.150 4.252 4.350 0.087 0.000 0.268 12 T C 0.709 175.481 174.700 0.121 0.000 1.109 12 T CA 2.215 64.379 62.100 0.108 0.000 1.119 12 T CB 0.383 69.332 68.868 0.135 0.000 0.900 12 T HN -0.378 7.895 8.240 0.087 0.019 0.503 13 I N -4.588 116.065 120.570 0.137 0.000 4.187 13 I HA 0.024 4.291 4.170 0.161 0.000 0.326 13 I C -0.013 176.194 176.117 0.150 0.000 1.302 13 I CA -0.995 60.391 61.300 0.143 0.000 1.196 13 I CB 0.349 38.404 38.000 0.090 0.000 1.095 13 I HN -0.459 7.652 8.210 0.137 0.181 0.411 14 H N 2.672 121.788 119.070 0.076 0.000 2.787 14 H HA -0.075 4.539 4.556 0.097 0.000 0.302 14 H C -0.861 174.521 175.328 0.090 0.000 1.098 14 H CA 1.295 57.389 56.048 0.077 0.000 1.192 14 H CB -0.733 29.051 29.762 0.037 0.000 1.316 14 H HN -0.043 8.262 8.280 0.241 0.120 0.590 15 S N -2.249 113.523 115.700 0.120 0.000 3.101 15 S HA 0.031 4.716 4.470 0.115 -0.146 0.252 15 S C -0.937 173.745 174.600 0.136 0.000 0.920 15 S CA 0.438 58.708 58.200 0.118 0.000 1.158 15 S CB 1.093 64.354 63.200 0.103 0.000 1.125 15 S HN -0.619 7.617 8.310 0.127 0.151 0.608 16 I N -0.189 120.478 120.570 0.162 0.000 3.971 16 I HA 0.091 4.364 4.170 0.171 0.000 0.303 16 I C 0.415 176.727 176.117 0.325 0.000 1.233 16 I CA -0.092 61.341 61.300 0.223 0.000 1.346 16 I CB 0.528 38.688 38.000 0.266 0.000 1.273 16 I HN -0.440 7.853 8.210 0.138 0.000 0.448 17 L N -0.158 121.225 121.223 0.267 0.000 2.012 17 L HA -0.429 4.136 4.340 0.374 0.000 0.210 17 L C 1.536 178.565 176.870 0.265 0.000 1.073 17 L CA 4.099 59.099 54.840 0.266 0.000 0.748 17 L CB -1.818 40.309 42.059 0.114 0.000 0.891 17 L HN -0.490 7.850 8.230 0.182 0.000 0.431 18 D N -3.312 117.198 120.400 0.183 0.000 2.178 18 D HA -0.322 4.397 4.640 0.132 0.000 0.202 18 D C 1.747 178.152 176.300 0.175 0.000 0.974 18 D CA 2.797 56.888 54.000 0.150 0.000 0.841 18 D CB -0.789 40.074 40.800 0.105 0.000 0.953 18 D HN 0.381 8.830 8.370 0.132 0.000 0.478 19 W N -0.206 121.129 121.300 0.058 0.000 2.355 19 W HA -0.301 4.372 4.660 0.022 0.000 0.309 19 W C 0.393 176.934 176.519 0.037 0.000 1.206 19 W CA 2.712 60.078 57.345 0.036 0.000 1.284 19 W CB 0.181 29.654 29.460 0.023 0.000 1.145 19 W HN -0.509 7.790 8.180 0.380 0.109 0.502 20 I N -4.451 116.370 120.570 0.418 0.000 2.142 20 I HA -0.413 3.934 4.170 0.296 0.000 0.240 20 I C 2.683 178.839 176.117 0.065 0.000 1.078 20 I CA 1.855 63.323 61.300 0.280 0.000 1.343 20 I CB -0.609 37.619 38.000 0.381 0.000 1.046 20 I HN -0.189 8.317 8.210 0.493 0.000 0.405 21 E N -0.523 119.744 120.200 0.110 0.000 2.130 21 E HA -0.318 4.055 4.350 0.038 0.000 0.196 21 E C 2.820 179.395 176.600 -0.042 0.000 0.998 21 E CA 2.674 59.104 56.400 0.049 0.000 0.806 21 E CB -0.666 29.094 29.700 0.101 0.000 0.738 21 E HN -0.168 8.314 8.360 0.203 0.000 0.459 22 D N -2.762 117.577 120.400 -0.101 0.000 2.328 22 D HA 0.014 4.582 4.640 -0.120 0.000 0.226 22 D C 0.343 176.470 176.300 -0.289 0.000 1.066 22 D CA 1.044 54.942 54.000 -0.170 0.000 0.861 22 D CB 0.385 41.085 40.800 -0.167 0.000 0.912 22 D HN -0.511 7.796 8.370 -0.081 0.014 0.521 23 N N -1.764 116.738 118.700 -0.331 0.000 2.232 23 N HA 0.228 4.742 4.740 -0.377 0.000 0.240 23 N C -1.077 174.280 175.510 -0.256 0.000 1.307 23 N CA -0.125 52.677 53.050 -0.414 0.000 0.859 23 N CB 1.434 39.415 38.487 -0.843 0.000 1.260 23 N HN -0.108 7.909 8.380 -0.243 0.218 0.501 24 L N -4.909 116.210 121.223 -0.174 0.000 2.766 24 L HA 0.630 5.050 4.340 -0.111 -0.147 0.242 24 L C 0.282 177.047 176.870 -0.175 0.000 1.136 24 L CA 0.253 55.026 54.840 -0.110 0.000 0.933 24 L CB 0.415 42.451 42.059 -0.038 0.000 1.241 24 L HN -0.992 7.142 8.230 -0.160 0.000 0.522 25 E N -0.543 119.486 120.200 -0.284 0.000 2.208 25 E HA -0.199 3.680 4.350 -0.784 0.000 0.193 25 E C 1.027 177.218 176.600 -0.682 0.000 0.988 25 E CA 3.059 59.135 56.400 -0.541 0.000 0.828 25 E CB -0.103 29.400 29.700 -0.327 0.000 0.763 25 E HN 0.382 8.554 8.360 -0.231 0.049 0.478 26 S N -3.855 111.607 115.700 -0.396 0.000 3.472 26 S HA 0.658 5.226 4.470 -0.368 -0.319 0.247 26 S C -2.412 172.063 174.600 -0.208 0.000 1.084 26 S CA 0.910 58.925 58.200 -0.307 0.000 0.795 26 S CB 0.224 63.284 63.200 -0.233 0.000 0.892 26 S HN -0.018 8.082 8.310 -0.309 0.025 0.513 27 P HA 0.177 4.526 4.420 -0.118 0.000 0.274 27 P C 0.454 177.680 177.300 -0.123 0.000 1.256 27 P CA -0.423 62.596 63.100 -0.135 0.000 0.795 27 P CB 0.683 32.305 31.700 -0.129 0.000 1.038 28 L N -0.154 121.009 121.223 -0.101 0.000 2.102 28 L HA -0.153 4.103 4.340 -0.139 0.000 0.202 28 L C 0.543 177.383 176.870 -0.049 0.000 1.076 28 L CA 1.912 56.689 54.840 -0.106 0.000 0.761 28 L CB 0.373 42.362 42.059 -0.116 0.000 0.921 28 L HN 0.050 8.228 8.230 -0.086 0.000 0.444 29 S N -2.844 112.864 115.700 0.013 0.000 3.572 29 S HA -0.238 4.374 4.470 0.237 0.000 0.394 29 S C -1.173 173.490 174.600 0.106 0.000 0.923 29 S CA 0.501 58.794 58.200 0.156 0.000 1.291 29 S CB -1.215 62.093 63.200 0.179 0.000 0.914 29 S HN -0.317 7.993 8.310 0.001 0.000 0.545 30 L N -4.766 116.464 121.223 0.012 0.000 2.770 30 L HA 0.357 4.666 4.340 -0.052 0.000 0.229 30 L C 0.688 177.497 176.870 -0.102 0.000 1.173 30 L CA -0.866 53.941 54.840 -0.055 0.000 0.871 30 L CB 1.083 43.093 42.059 -0.082 0.000 1.682 30 L HN -0.800 7.431 8.230 0.000 0.000 0.523 31 E N -1.327 118.781 120.200 -0.153 0.000 2.085 31 E HA -0.403 3.810 4.350 -0.228 0.000 0.194 31 E C 1.928 178.406 176.600 -0.203 0.000 0.994 31 E CA 4.022 60.302 56.400 -0.200 0.000 0.801 31 E CB -0.569 29.008 29.700 -0.205 0.000 0.743 31 E HN 0.414 8.689 8.360 -0.142 0.000 0.453 32 K N -4.152 116.138 120.400 -0.184 0.000 2.148 32 K HA -0.233 3.963 4.320 -0.207 0.000 0.204 32 K C 1.358 177.876 176.600 -0.135 0.000 1.050 32 K CA 2.512 58.694 56.287 -0.174 0.000 0.942 32 K CB -0.229 32.178 32.500 -0.155 0.000 0.724 32 K HN 0.059 8.198 8.250 -0.168 0.010 0.446 33 V N -3.662 116.192 119.914 -0.101 0.000 2.649 33 V HA -0.236 3.867 4.120 -0.029 0.000 0.248 33 V C 1.679 177.662 176.094 -0.186 0.000 1.054 33 V CA 2.611 64.888 62.300 -0.039 0.000 1.073 33 V CB 0.253 32.137 31.823 0.102 0.000 0.699 33 V HN -0.587 7.412 8.190 -0.095 0.134 0.463 34 S N -0.191 115.309 115.700 -0.333 0.000 2.607 34 S HA -0.083 3.649 4.470 -1.230 0.000 0.224 34 S C 1.866 176.181 174.600 -0.475 0.000 0.969 34 S CA 2.194 59.992 58.200 -0.669 0.000 0.927 34 S CB -0.623 62.252 63.200 -0.542 0.000 0.772 34 S HN 0.251 8.344 8.310 -0.223 0.082 0.533 35 E N 2.921 122.940 120.200 -0.302 0.000 2.153 35 E HA -0.276 4.193 4.350 -0.202 -0.241 0.194 35 E C 1.766 178.226 176.600 -0.233 0.000 0.988 35 E CA 2.808 59.075 56.400 -0.223 0.000 0.811 35 E CB -0.155 29.448 29.700 -0.162 0.000 0.746 35 E HN -0.369 7.635 8.360 -0.257 0.202 0.466 36 R N -4.513 115.842 120.500 -0.243 0.000 2.313 36 R HA -0.039 4.202 4.340 -0.164 0.000 0.199 36 R C 0.701 176.836 176.300 -0.276 0.000 0.958 36 R CA 1.218 57.199 56.100 -0.199 0.000 1.047 36 R CB -0.203 30.030 30.300 -0.111 0.000 0.955 36 R HN -0.728 7.372 8.270 -0.250 0.020 0.481 37 S N -1.088 114.344 115.700 -0.448 0.000 2.650 37 S HA 0.182 4.428 4.470 -0.372 0.000 0.240 37 S C -0.733 173.589 174.600 -0.463 0.000 1.007 37 S CA -0.271 57.606 58.200 -0.537 0.000 0.984 37 S CB 1.236 63.765 63.200 -1.119 0.000 0.910 37 S HN -0.213 7.581 8.310 -0.488 0.223 0.509 38 G N 0.186 108.718 108.800 -0.447 0.000 3.403 38 G HA2 0.091 3.686 3.960 -0.609 0.000 0.156 38 G HA3 0.091 3.832 3.960 -0.364 0.000 0.156 38 G C -2.355 172.099 174.900 -0.743 0.000 1.210 38 G CA 0.497 45.278 45.100 -0.531 0.000 1.452 38 G HN -0.684 7.294 8.290 -0.407 0.068 0.720 39 Y N -1.345 118.875 120.300 -0.134 0.000 2.805 39 Y HA 0.247 4.730 4.550 -0.111 0.000 0.323 39 Y C -0.691 175.158 175.900 -0.086 0.000 1.279 39 Y CA -2.042 55.989 58.100 -0.116 0.000 1.103 39 Y CB 3.088 41.447 38.460 -0.168 0.000 1.324 39 Y HN -0.235 7.973 8.280 -0.119 0.000 0.498 40 S N 1.316 117.119 115.700 0.171 0.000 2.558 40 S HA -0.119 4.347 4.470 -0.006 0.000 0.288 40 S C 1.423 176.040 174.600 0.028 0.000 1.318 40 S CA 1.596 59.845 58.200 0.082 0.000 1.056 40 S CB 0.184 63.495 63.200 0.184 0.000 0.853 40 S HN 0.390 8.845 8.310 0.242 0.000 0.505 41 K N 3.873 124.162 120.400 -0.184 0.000 2.032 41 K HA -0.383 3.812 4.320 -0.208 0.000 0.218 41 K C 1.974 178.483 176.600 -0.152 0.000 1.054 41 K CA 3.212 59.321 56.287 -0.295 0.000 0.941 41 K CB -0.687 31.446 32.500 -0.612 0.000 0.720 41 K HN 0.448 8.892 8.250 -0.252 -0.345 0.449 42 W N -2.807 118.520 121.300 0.046 0.000 2.364 42 W HA -0.034 4.816 4.660 0.018 -0.179 0.281 42 W C 2.590 179.139 176.519 0.050 0.000 1.219 42 W CA 2.353 59.717 57.345 0.032 0.000 1.220 42 W CB -0.944 28.523 29.460 0.012 0.000 1.127 42 W HN 0.002 7.970 8.180 -0.354 0.000 0.556 43 H N 0.307 119.499 119.070 0.203 0.000 2.418 43 H HA -0.109 4.513 4.556 0.110 0.000 0.300 43 H C 2.248 177.638 175.328 0.104 0.000 1.041 43 H CA 2.832 58.952 56.048 0.120 0.000 1.364 43 H CB 1.280 31.084 29.762 0.069 0.000 1.439 43 H HN -0.486 7.851 8.280 0.349 0.152 0.540 44 L N 0.572 121.960 121.223 0.276 0.000 2.083 44 L HA -0.271 4.226 4.340 0.262 0.000 0.209 44 L C 1.594 178.567 176.870 0.171 0.000 1.083 44 L CA 2.685 57.643 54.840 0.198 0.000 0.752 44 L CB -0.244 41.856 42.059 0.068 0.000 0.899 44 L HN 0.650 8.908 8.230 0.233 0.112 0.433 45 Q N -2.084 117.785 119.800 0.115 0.000 2.061 45 Q HA -0.505 3.892 4.340 0.096 0.000 0.204 45 Q C 2.209 178.307 176.000 0.163 0.000 0.984 45 Q CA 3.984 59.856 55.803 0.114 0.000 0.846 45 Q CB -0.367 28.416 28.738 0.076 0.000 0.902 45 Q HN 0.515 8.841 8.270 0.093 0.000 0.421 46 R N -0.448 120.136 120.500 0.139 0.000 2.073 46 R HA -0.299 4.089 4.340 0.080 0.000 0.234 46 R C 2.509 178.879 176.300 0.116 0.000 1.134 46 R CA 3.110 59.268 56.100 0.096 0.000 0.952 46 R CB -0.327 29.989 30.300 0.027 0.000 0.850 46 R HN -0.667 7.689 8.270 0.143 0.000 0.433 47 M N -1.794 117.911 119.600 0.176 0.000 2.132 47 M HA -0.338 4.214 4.480 0.120 0.000 0.263 47 M C 1.692 178.083 176.300 0.152 0.000 1.065 47 M CA 4.074 59.475 55.300 0.168 0.000 1.122 47 M CB 0.156 32.890 32.600 0.224 0.000 1.365 47 M HN -0.438 7.984 8.290 0.219 0.000 0.411 48 F N -0.782 119.188 119.950 0.033 0.000 2.146 48 F HA -0.431 4.085 4.527 -0.018 0.000 0.298 48 F C 1.969 177.743 175.800 -0.043 0.000 1.096 48 F CA 3.477 61.470 58.000 -0.012 0.000 1.275 48 F CB 0.374 39.365 39.000 -0.015 0.000 1.008 48 F HN 0.292 8.681 8.300 0.333 0.110 0.480 49 K N 0.130 120.615 120.400 0.142 0.000 2.097 49 K HA -0.252 4.297 4.320 0.018 -0.218 0.205 49 K C 1.257 177.818 176.600 -0.065 0.000 1.050 49 K CA 2.102 58.409 56.287 0.034 0.000 0.938 49 K CB -0.092 32.455 32.500 0.079 0.000 0.718 49 K HN 0.113 8.501 8.250 0.230 0.000 0.442 50 K N -4.793 115.586 120.400 -0.037 0.000 2.487 50 K HA -0.042 4.242 4.320 -0.059 0.000 0.192 50 K C 0.957 177.508 176.600 -0.081 0.000 1.027 50 K CA 1.873 58.131 56.287 -0.049 0.000 1.054 50 K CB -0.064 32.429 32.500 -0.012 0.000 0.824 50 K HN -0.523 7.719 8.250 0.011 0.015 0.510 51 E N -0.024 120.089 120.200 -0.145 0.000 2.280 51 E HA 0.119 4.426 4.350 -0.072 0.000 0.197 51 E C 1.263 177.679 176.600 -0.306 0.000 0.913 51 E CA 1.230 57.538 56.400 -0.153 0.000 0.995 51 E CB 1.718 31.345 29.700 -0.121 0.000 0.991 51 E HN -0.501 7.551 8.360 -0.179 0.200 0.484 52 T N -5.477 108.702 114.554 -0.625 0.000 2.896 52 T HA -0.021 3.458 4.350 -1.519 -0.041 0.263 52 T C 0.879 175.235 174.700 -0.574 0.000 1.050 52 T CA 2.156 63.679 62.100 -0.962 0.000 1.140 52 T CB 1.172 69.309 68.868 -1.218 0.000 0.877 52 T HN 0.105 7.942 8.240 -0.672 0.000 0.457 53 G N 0.692 109.251 108.800 -0.401 0.000 2.253 53 G HA2 -0.333 3.561 3.960 -0.251 0.000 0.209 53 G HA3 -0.333 3.392 3.960 -0.392 0.000 0.209 53 G C -1.138 173.554 174.900 -0.346 0.000 0.997 53 G CA -0.119 44.778 45.100 -0.340 0.000 0.640 53 G HN -0.536 7.527 8.290 -0.379 0.000 0.496 54 H N 1.306 120.296 119.070 -0.133 0.000 2.651 54 H HA 0.274 4.841 4.556 0.018 0.000 0.353 54 H C -0.650 174.753 175.328 0.126 0.000 1.178 54 H CA -1.186 54.867 56.048 0.007 0.000 1.224 54 H CB 3.216 33.009 29.762 0.051 0.000 1.702 54 H HN -0.746 7.331 8.280 -0.208 0.079 0.550 55 S N -0.114 115.777 115.700 0.320 0.000 2.580 55 S HA 0.146 4.778 4.470 0.270 0.000 0.274 55 S C 0.548 175.331 174.600 0.304 0.000 1.329 55 S CA -0.192 58.169 58.200 0.269 0.000 1.036 55 S CB 1.035 64.335 63.200 0.166 0.000 0.919 55 S HN -0.165 8.578 8.310 0.326 -0.237 0.515 56 L N 4.272 125.580 121.223 0.141 0.000 1.948 56 L HA -0.256 3.838 4.340 -0.410 0.000 0.212 56 L C 1.650 178.502 176.870 -0.031 0.000 1.074 56 L CA 3.900 58.617 54.840 -0.204 0.000 0.753 56 L CB -0.034 41.743 42.059 -0.470 0.000 0.888 56 L HN 0.643 8.955 8.230 0.136 0.000 0.432 57 G N -3.798 104.982 108.800 -0.033 0.000 2.475 57 G HA2 -0.455 3.476 3.960 -0.048 0.000 0.220 57 G HA3 -0.455 3.489 3.960 -0.025 0.000 0.220 57 G C 1.034 175.945 174.900 0.018 0.000 1.125 57 G CA 2.187 47.274 45.100 -0.021 0.000 0.755 57 G HN -0.107 8.438 8.290 -0.047 -0.282 0.565 58 Q N 1.539 121.382 119.800 0.071 0.000 2.046 58 Q HA -0.266 4.105 4.340 0.051 0.000 0.200 58 Q C 1.838 177.894 176.000 0.092 0.000 0.975 58 Q CA 2.756 58.610 55.803 0.084 0.000 0.836 58 Q CB -0.234 28.576 28.738 0.121 0.000 0.896 58 Q HN -0.300 7.996 8.270 0.089 0.027 0.428 59 Y N 1.748 122.062 120.300 0.023 0.000 2.181 59 Y HA -0.347 4.187 4.550 -0.027 0.000 0.288 59 Y C 1.575 177.468 175.900 -0.011 0.000 1.146 59 Y CA 3.446 61.560 58.100 0.023 0.000 1.164 59 Y CB -0.061 38.496 38.460 0.161 0.000 0.982 59 Y HN -0.117 8.258 8.280 0.291 0.079 0.515 60 I N -1.841 118.670 120.570 -0.099 0.000 2.118 60 I HA -0.613 3.383 4.170 -0.291 0.000 0.241 60 I C 2.147 178.134 176.117 -0.217 0.000 1.070 60 I CA 3.022 64.206 61.300 -0.193 0.000 1.327 60 I CB -1.870 36.077 38.000 -0.089 0.000 1.034 60 I HN 0.196 8.443 8.210 0.062 0.000 0.405 61 R N -0.523 119.885 120.500 -0.155 0.000 2.081 61 R HA -0.405 3.842 4.340 -0.156 0.000 0.235 61 R C 2.676 178.788 176.300 -0.314 0.000 1.131 61 R CA 3.954 59.950 56.100 -0.173 0.000 0.960 61 R CB -0.270 29.973 30.300 -0.095 0.000 0.856 61 R HN -0.613 7.597 8.270 -0.100 0.000 0.436 62 S N 0.165 115.708 115.700 -0.262 0.000 2.359 62 S HA -0.357 3.800 4.470 -0.521 0.000 0.224 62 S C 1.869 176.232 174.600 -0.395 0.000 1.035 62 S CA 4.372 62.390 58.200 -0.303 0.000 1.018 62 S CB -0.478 62.685 63.200 -0.062 0.000 0.876 62 S HN 0.007 8.222 8.310 -0.158 0.000 0.448 63 R N 0.385 120.645 120.500 -0.399 0.000 2.075 63 R HA -0.183 3.992 4.340 -0.275 0.000 0.232 63 R C 2.477 178.615 176.300 -0.270 0.000 1.126 63 R CA 2.642 58.531 56.100 -0.353 0.000 0.963 63 R CB -0.139 29.859 30.300 -0.503 0.000 0.858 63 R HN 0.165 8.156 8.270 -0.465 0.000 0.435 64 K N -0.115 120.134 120.400 -0.250 0.000 2.097 64 K HA -0.337 3.939 4.320 -0.073 0.000 0.206 64 K C 2.374 178.787 176.600 -0.312 0.000 1.049 64 K CA 3.790 59.968 56.287 -0.182 0.000 0.933 64 K CB -0.240 32.218 32.500 -0.071 0.000 0.717 64 K HN -0.106 7.978 8.250 -0.277 0.000 0.442 65 M N -1.332 118.028 119.600 -0.400 0.000 2.065 65 M HA -0.254 4.078 4.480 -0.247 0.000 0.259 65 M C 2.360 178.511 176.300 -0.248 0.000 1.069 65 M CA 3.060 58.095 55.300 -0.442 0.000 1.110 65 M CB -0.847 31.010 32.600 -1.240 0.000 1.328 65 M HN 0.245 8.248 8.290 -0.462 0.010 0.405 66 T N 0.337 114.680 114.554 -0.351 0.000 2.867 66 T HA -0.356 3.535 4.350 -0.763 0.000 0.268 66 T C 1.796 176.201 174.700 -0.492 0.000 1.057 66 T CA 4.103 65.843 62.100 -0.599 0.000 1.136 66 T CB -0.193 68.255 68.868 -0.700 0.000 0.874 66 T HN -0.421 7.556 8.240 -0.438 0.000 0.466 67 E N 0.892 120.924 120.200 -0.281 0.000 2.077 67 E HA -0.276 4.033 4.350 -0.068 0.000 0.193 67 E C 2.605 179.109 176.600 -0.159 0.000 0.989 67 E CA 2.957 59.279 56.400 -0.130 0.000 0.800 67 E CB -0.399 29.313 29.700 0.019 0.000 0.746 67 E HN -0.348 7.759 8.360 -0.274 0.089 0.452 68 I N -0.617 119.752 120.570 -0.336 0.000 2.315 68 I HA -0.464 3.536 4.170 -0.282 0.000 0.248 68 I C 1.777 177.823 176.117 -0.119 0.000 1.117 68 I CA 3.306 64.423 61.300 -0.305 0.000 1.404 68 I CB -0.260 37.503 38.000 -0.395 0.000 1.071 68 I HN 0.039 8.009 8.210 -0.400 0.000 0.419 69 A N -0.408 122.352 122.820 -0.099 0.000 1.908 69 A HA -0.451 3.874 4.320 0.008 0.000 0.218 69 A C 2.116 179.731 177.584 0.052 0.000 1.181 69 A CA 3.174 55.146 52.037 -0.108 0.000 0.627 69 A CB -0.792 17.802 19.000 -0.676 0.000 0.818 69 A HN -0.005 7.975 8.150 -0.164 0.071 0.445 70 Q N -2.323 117.489 119.800 0.020 0.000 2.084 70 Q HA -0.355 4.137 4.340 0.254 0.000 0.202 70 Q C 2.596 178.660 176.000 0.105 0.000 0.978 70 Q CA 3.004 58.892 55.803 0.142 0.000 0.844 70 Q CB 0.172 28.989 28.738 0.132 0.000 0.898 70 Q HN -0.176 8.021 8.270 -0.122 0.000 0.426 71 K N -1.759 118.681 120.400 0.066 0.000 2.504 71 K HA -0.132 4.239 4.320 0.084 0.000 0.195 71 K C 1.667 178.296 176.600 0.049 0.000 1.036 71 K CA 2.120 58.452 56.287 0.074 0.000 0.984 71 K CB -0.200 32.365 32.500 0.108 0.000 0.788 71 K HN -0.593 7.595 8.250 0.032 0.082 0.488 72 L N -3.751 117.491 121.223 0.033 0.000 2.416 72 L HA -0.046 4.290 4.340 -0.006 0.000 0.216 72 L C 1.551 178.454 176.870 0.054 0.000 1.098 72 L CA 1.843 56.690 54.840 0.012 0.000 0.840 72 L CB 0.304 42.328 42.059 -0.058 0.000 0.981 72 L HN -0.632 7.422 8.230 0.041 0.201 0.462 73 K N -0.659 119.801 120.400 0.099 0.000 2.172 73 K HA -0.062 4.289 4.320 0.052 0.000 0.203 73 K C 1.718 178.353 176.600 0.058 0.000 1.040 73 K CA 2.107 58.445 56.287 0.084 0.000 0.974 73 K CB 0.313 32.891 32.500 0.130 0.000 0.857 73 K HN -0.695 7.507 8.250 0.119 0.120 0.464 74 E N -1.212 119.033 120.200 0.074 0.000 2.028 74 E HA -0.105 4.274 4.350 0.047 0.000 0.190 74 E C 0.564 177.190 176.600 0.044 0.000 0.984 74 E CA 1.923 58.358 56.400 0.058 0.000 0.800 74 E CB 0.487 30.230 29.700 0.073 0.000 0.758 74 E HN 0.147 8.463 8.360 0.099 0.104 0.448 75 S N -1.029 114.701 115.700 0.050 0.000 2.707 75 S HA 0.174 4.662 4.470 0.030 0.000 0.276 75 S C -0.786 173.831 174.600 0.028 0.000 1.179 75 S CA -0.981 57.242 58.200 0.040 0.000 0.992 75 S CB 1.286 64.520 63.200 0.056 0.000 1.030 75 S HN -0.650 7.697 8.310 0.062 0.000 0.554 76 N N -0.243 118.467 118.700 0.016 0.000 2.291 76 N HA 0.081 4.827 4.740 0.011 0.000 0.244 76 N C -0.987 174.527 175.510 0.007 0.000 1.216 76 N CA -1.119 51.936 53.050 0.008 0.000 0.879 76 N CB 1.012 39.498 38.487 -0.002 0.000 1.167 76 N HN 0.226 8.614 8.380 0.012 0.000 0.515 77 E N 1.473 121.687 120.200 0.023 0.000 2.417 77 E HA 0.077 4.397 4.350 -0.050 0.000 0.261 77 E C -1.437 175.204 176.600 0.068 0.000 1.000 77 E CA -1.398 55.022 56.400 0.033 0.000 0.919 77 E CB -0.172 29.611 29.700 0.138 0.000 0.955 77 E HN -0.351 7.959 8.360 0.037 0.073 0.455 78 P HA -0.057 4.387 4.420 0.041 0.000 0.265 78 P C 0.381 177.737 177.300 0.094 0.000 1.187 78 P CA 0.308 63.447 63.100 0.065 0.000 0.766 78 P CB 0.400 32.134 31.700 0.056 0.000 0.820 79 I N 1.840 122.424 120.570 0.023 0.000 2.208 79 I HA -0.457 3.672 4.170 -0.069 0.000 0.245 79 I C 2.112 178.215 176.117 -0.024 0.000 1.097 79 I CA 3.849 65.124 61.300 -0.042 0.000 1.363 79 I CB -0.049 37.894 38.000 -0.095 0.000 1.051 79 I HN 0.405 8.624 8.210 0.014 0.000 0.413 80 L N 0.101 121.330 121.223 0.009 0.000 2.083 80 L HA -0.430 3.903 4.340 -0.012 0.000 0.209 80 L C 1.340 178.255 176.870 0.074 0.000 1.083 80 L CA 4.029 58.883 54.840 0.023 0.000 0.752 80 L CB -0.638 41.438 42.059 0.028 0.000 0.899 80 L HN -0.156 8.079 8.230 0.008 0.000 0.433 81 Y N -1.283 119.017 120.300 0.001 0.000 2.133 81 Y HA -0.431 4.133 4.550 0.024 0.000 0.287 81 Y C 1.487 177.422 175.900 0.059 0.000 1.134 81 Y CA 3.285 61.399 58.100 0.023 0.000 1.133 81 Y CB -0.191 38.279 38.460 0.016 0.000 0.987 81 Y HN -0.126 8.187 8.280 0.216 0.097 0.502 82 L N -1.517 119.763 121.223 0.095 0.000 2.042 82 L HA -0.516 3.871 4.340 0.078 0.000 0.210 82 L C 2.425 179.354 176.870 0.098 0.000 1.076 82 L CA 3.086 57.976 54.840 0.084 0.000 0.749 82 L CB -0.506 41.602 42.059 0.082 0.000 0.893 82 L HN 0.388 8.750 8.230 0.221 0.000 0.432 83 A N -0.976 121.852 122.820 0.013 0.000 1.845 83 A HA -0.441 3.912 4.320 0.055 0.000 0.215 83 A C 1.595 179.305 177.584 0.210 0.000 1.195 83 A CA 3.606 55.685 52.037 0.070 0.000 0.616 83 A CB -1.002 17.965 19.000 -0.055 0.000 0.832 83 A HN 0.308 8.439 8.150 -0.020 0.007 0.443 84 E N -0.881 119.353 120.200 0.055 0.000 2.118 84 E HA -0.337 4.236 4.350 0.057 -0.188 0.195 84 E C 2.216 178.775 176.600 -0.068 0.000 0.992 84 E CA 2.690 59.094 56.400 0.007 0.000 0.804 84 E CB 0.120 29.802 29.700 -0.030 0.000 0.741 84 E HN -0.408 7.961 8.360 0.014 0.000 0.458 85 R N -1.956 118.426 120.500 -0.196 0.000 2.075 85 R HA -0.287 3.866 4.340 -0.312 0.000 0.232 85 R C 2.351 178.546 176.300 -0.175 0.000 1.126 85 R CA 2.956 58.873 56.100 -0.305 0.000 0.963 85 R CB 0.001 29.945 30.300 -0.595 0.000 0.858 85 R HN 0.093 8.097 8.270 -0.243 0.120 0.435 86 Y N -2.231 118.041 120.300 -0.046 0.000 2.578 86 Y HA -0.021 4.658 4.550 -0.053 -0.161 0.297 86 Y C -0.256 175.590 175.900 -0.091 0.000 1.176 86 Y CA 1.872 59.974 58.100 0.005 0.000 1.315 86 Y CB 0.452 39.023 38.460 0.185 0.000 1.031 86 Y HN 0.087 8.536 8.280 0.281 0.000 0.524 87 G N -3.231 105.583 108.800 0.023 0.000 2.168 87 G HA2 -0.406 3.503 3.960 -0.085 0.000 0.197 87 G HA3 -0.406 3.445 3.960 -0.182 0.000 0.197 87 G C -0.313 174.488 174.900 -0.165 0.000 0.997 87 G CA -0.423 44.610 45.100 -0.112 0.000 0.658 87 G HN -0.799 7.352 8.290 0.070 0.181 0.513 88 F N 0.001 119.952 119.950 0.001 0.000 2.412 88 F HA -0.006 4.517 4.527 -0.006 0.000 0.348 88 F C 0.680 176.471 175.800 -0.014 0.000 1.102 88 F CA -0.355 57.642 58.000 -0.006 0.000 1.196 88 F CB 0.632 39.629 39.000 -0.005 0.000 1.144 88 F HN 0.071 8.478 8.300 0.322 0.086 0.541 89 E N 2.355 122.643 120.200 0.148 0.000 2.153 89 E HA -0.144 4.236 4.350 0.050 0.000 0.194 89 E C -0.729 175.921 176.600 0.084 0.000 0.988 89 E CA 2.251 58.700 56.400 0.081 0.000 0.811 89 E CB 0.100 29.832 29.700 0.054 0.000 0.746 89 E HN 0.594 9.040 8.360 0.144 0.000 0.466 90 S N -4.727 111.040 115.700 0.111 0.000 2.588 90 S HA 0.202 4.701 4.470 0.048 0.000 0.269 90 S C -0.433 174.186 174.600 0.032 0.000 1.157 90 S CA -0.963 57.274 58.200 0.060 0.000 0.824 90 S CB 2.426 65.650 63.200 0.039 0.000 1.126 90 S HN -0.776 7.618 8.310 0.171 0.019 0.464 91 Q N 1.837 121.632 119.800 -0.010 0.000 2.124 91 Q HA -0.311 3.966 4.340 -0.105 0.000 0.202 91 Q C 1.782 177.737 176.000 -0.076 0.000 0.977 91 Q CA 3.648 59.412 55.803 -0.065 0.000 0.850 91 Q CB -0.139 28.565 28.738 -0.056 0.000 0.901 91 Q HN 0.746 9.015 8.270 -0.001 0.000 0.429 92 Q N -2.492 117.288 119.800 -0.033 0.000 2.135 92 Q HA -0.253 4.069 4.340 -0.029 0.000 0.204 92 Q C 2.214 178.206 176.000 -0.012 0.000 0.981 92 Q CA 3.849 59.640 55.803 -0.020 0.000 0.856 92 Q CB -0.863 27.874 28.738 -0.000 0.000 0.902 92 Q HN 0.483 8.733 8.270 -0.018 0.009 0.425 93 T N 2.710 117.271 114.554 0.012 0.000 2.708 93 T HA -0.365 4.028 4.350 0.072 0.000 0.266 93 T C 1.593 176.275 174.700 -0.030 0.000 1.037 93 T CA 4.606 66.745 62.100 0.065 0.000 1.146 93 T CB -0.420 68.562 68.868 0.190 0.000 0.865 93 T HN -0.651 7.496 8.240 0.022 0.107 0.435 94 L N 1.476 122.534 121.223 -0.275 0.000 2.046 94 L HA -0.218 3.493 4.340 -1.048 0.000 0.208 94 L C 1.144 177.859 176.870 -0.258 0.000 1.077 94 L CA 3.185 57.630 54.840 -0.658 0.000 0.747 94 L CB -0.605 40.949 42.059 -0.841 0.000 0.896 94 L HN -0.597 7.508 8.230 -0.209 0.000 0.432 95 T N 1.390 115.854 114.554 -0.150 0.000 2.788 95 T HA -0.485 3.831 4.350 -0.056 0.000 0.268 95 T C 1.789 176.515 174.700 0.043 0.000 1.044 95 T CA 5.396 67.468 62.100 -0.047 0.000 1.139 95 T CB -0.410 68.433 68.868 -0.042 0.000 0.867 95 T HN 0.245 8.384 8.240 -0.157 0.007 0.454 96 R N 1.467 121.984 120.500 0.028 0.000 2.066 96 R HA -0.358 4.021 4.340 0.064 0.000 0.232 96 R C 2.044 178.394 176.300 0.084 0.000 1.131 96 R CA 3.797 59.933 56.100 0.059 0.000 0.955 96 R CB -0.166 30.166 30.300 0.053 0.000 0.851 96 R HN -0.322 7.839 8.270 -0.002 0.108 0.432 97 T N 1.478 116.081 114.554 0.081 0.000 2.708 97 T HA -0.364 4.043 4.350 0.095 0.000 0.266 97 T C 1.626 176.390 174.700 0.106 0.000 1.037 97 T CA 4.356 66.514 62.100 0.096 0.000 1.146 97 T CB -0.307 68.644 68.868 0.138 0.000 0.865 97 T HN -0.202 8.069 8.240 0.051 0.000 0.435 98 F N 1.362 121.294 119.950 -0.030 0.000 2.134 98 F HA -0.222 4.373 4.527 0.113 0.000 0.299 98 F C 1.698 177.586 175.800 0.146 0.000 1.097 98 F CA 3.315 61.354 58.000 0.064 0.000 1.264 98 F CB 0.488 39.478 39.000 -0.015 0.000 1.001 98 F HN 0.186 8.602 8.300 0.194 0.000 0.479 99 K N -1.359 119.213 120.400 0.287 0.000 2.148 99 K HA -0.340 4.138 4.320 0.263 0.000 0.204 99 K C 1.958 178.629 176.600 0.118 0.000 1.050 99 K CA 2.401 58.813 56.287 0.207 0.000 0.942 99 K CB -0.496 32.098 32.500 0.156 0.000 0.724 99 K HN -0.118 8.291 8.250 0.264 0.000 0.446 100 N N -4.154 114.599 118.700 0.089 0.000 2.383 100 N HA -0.080 4.679 4.740 0.031 0.000 0.192 100 N C -0.916 174.597 175.510 0.005 0.000 1.141 100 N CA 1.138 54.214 53.050 0.043 0.000 0.851 100 N CB 0.433 38.948 38.487 0.047 0.000 0.976 100 N HN -0.346 7.989 8.380 0.107 0.108 0.465 101 Y N -2.010 118.171 120.300 -0.198 0.000 2.817 101 Y HA -0.046 4.304 4.550 -0.333 0.000 0.257 101 Y C -0.812 174.785 175.900 -0.505 0.000 1.055 101 Y CA 2.504 60.347 58.100 -0.428 0.000 1.319 101 Y CB 2.373 40.430 38.460 -0.671 0.000 1.481 101 Y HN -0.585 7.515 8.280 0.047 0.209 0.471 102 F N -1.704 118.204 119.950 -0.070 0.000 2.754 102 F HA 0.007 4.502 4.527 -0.052 0.000 0.297 102 F C 0.189 176.007 175.800 0.029 0.000 1.122 102 F CA 2.628 60.576 58.000 -0.087 0.000 1.400 102 F CB 0.911 39.693 39.000 -0.363 0.000 1.117 102 F HN 0.362 8.604 8.300 -0.096 0.000 0.587 103 D N -6.301 114.203 120.400 0.173 0.000 2.946 103 D HA -0.354 4.611 4.640 0.118 -0.254 0.202 103 D C -1.220 175.213 176.300 0.221 0.000 1.068 103 D CA 2.371 56.463 54.000 0.154 0.000 1.011 103 D CB -0.762 40.100 40.800 0.102 0.000 1.105 103 D HN -0.378 8.017 8.370 0.120 0.048 0.425 104 V N -0.898 119.223 119.914 0.345 0.000 2.495 104 V HA 0.224 4.506 4.120 0.269 0.000 0.298 104 V C -2.820 173.551 176.094 0.463 0.000 1.031 104 V CA -3.130 59.403 62.300 0.387 0.000 0.871 104 V CB 1.245 33.374 31.823 0.511 0.000 0.988 104 V HN -0.464 7.863 8.190 0.400 0.103 0.432 105 P HA 0.182 4.732 4.420 0.217 0.000 0.265 105 P C -1.182 176.204 177.300 0.143 0.000 1.193 105 P CA -1.153 62.078 63.100 0.218 0.000 0.765 105 P CB -0.069 31.715 31.700 0.140 0.000 0.823 106 P HA -0.340 3.264 4.420 -1.360 0.000 0.216 106 P C 1.111 178.290 177.300 -0.202 0.000 1.154 106 P CA 3.257 65.982 63.100 -0.625 0.000 0.865 106 P CB 0.190 31.490 31.700 -0.666 0.000 0.789 107 H N -3.965 115.017 119.070 -0.147 0.000 2.389 107 H HA -0.195 4.305 4.556 -0.093 0.000 0.299 107 H C 2.144 177.462 175.328 -0.017 0.000 1.081 107 H CA 3.198 59.201 56.048 -0.076 0.000 1.345 107 H CB 0.188 29.918 29.762 -0.055 0.000 1.393 107 H HN 0.224 8.524 8.280 0.050 0.010 0.520 108 K N -0.809 119.607 120.400 0.026 0.000 2.103 108 K HA -0.311 3.951 4.320 -0.096 0.000 0.204 108 K C 1.977 178.586 176.600 0.014 0.000 1.052 108 K CA 2.324 58.608 56.287 -0.005 0.000 0.945 108 K CB -0.188 32.353 32.500 0.069 0.000 0.722 108 K HN -0.689 7.532 8.250 0.103 0.091 0.443 109 Y N -0.198 120.089 120.300 -0.023 0.000 2.256 109 Y HA -0.276 4.298 4.550 0.040 0.000 0.288 109 Y C 2.551 178.421 175.900 -0.049 0.000 1.155 109 Y CA 3.500 61.608 58.100 0.013 0.000 1.203 109 Y CB 0.177 38.713 38.460 0.127 0.000 0.980 109 Y HN 0.380 8.796 8.280 0.227 0.000 0.530 110 R N -1.718 118.802 120.500 0.034 0.000 2.115 110 R HA -0.233 4.248 4.340 0.025 -0.127 0.230 110 R C 1.532 177.773 176.300 -0.098 0.000 1.111 110 R CA 2.419 58.496 56.100 -0.038 0.000 0.976 110 R CB -0.321 29.924 30.300 -0.093 0.000 0.870 110 R HN -0.584 7.569 8.270 0.010 0.123 0.445 111 M N -3.174 116.340 119.600 -0.143 0.000 2.465 111 M HA 0.055 4.463 4.480 -0.119 0.000 0.249 111 M C -0.203 176.026 176.300 -0.118 0.000 1.130 111 M CA -1.040 54.178 55.300 -0.137 0.000 1.067 111 M CB 0.904 33.402 32.600 -0.170 0.000 1.394 111 M HN -0.550 7.499 8.290 -0.150 0.151 0.483 112 T N -0.693 113.774 114.554 -0.144 0.000 2.743 112 T HA -0.108 4.169 4.350 -0.122 0.000 0.290 112 T C 0.116 174.710 174.700 -0.177 0.000 0.908 112 T CA 0.712 62.712 62.100 -0.167 0.000 1.092 112 T CB 0.018 68.746 68.868 -0.233 0.000 0.882 112 T HN -0.209 7.834 8.240 -0.148 0.108 0.531 113 N N 5.523 124.150 118.700 -0.122 0.000 2.416 113 N HA -0.074 4.604 4.740 -0.104 0.000 0.177 113 N C 1.170 176.615 175.510 -0.108 0.000 1.036 113 N CA 1.963 54.952 53.050 -0.102 0.000 0.901 113 N CB 0.238 38.683 38.487 -0.069 0.000 0.976 113 N HN 0.256 8.575 8.380 -0.101 0.000 0.444 114 M N -0.820 118.714 119.600 -0.111 0.000 2.419 114 M HA -0.053 4.379 4.480 -0.080 0.000 0.264 114 M C -0.805 175.415 176.300 -0.132 0.000 1.082 114 M CA 1.429 56.670 55.300 -0.099 0.000 1.119 114 M CB 0.511 33.066 32.600 -0.076 0.000 1.398 114 M HN -0.405 7.790 8.290 -0.110 0.029 0.453 115 Q N -1.282 118.392 119.800 -0.211 0.000 2.304 115 Q HA -0.087 4.131 4.340 -0.204 0.000 0.260 115 Q C -0.360 175.483 176.000 -0.262 0.000 0.965 115 Q CA 0.680 56.303 55.803 -0.300 0.000 0.898 115 Q CB 0.165 28.513 28.738 -0.649 0.000 1.196 115 Q HN -0.608 7.492 8.270 -0.228 0.034 0.402 116 G N 2.650 111.325 108.800 -0.209 0.000 3.291 116 G HA2 0.226 4.074 3.960 -0.188 0.000 0.173 116 G HA3 0.226 4.078 3.960 -0.180 0.000 0.173 116 G C -1.531 173.102 174.900 -0.444 0.000 1.099 116 G CA 0.143 45.109 45.100 -0.224 0.000 0.794 116 G HN -0.228 7.961 8.290 -0.170 0.000 0.651 117 E N 2.418 122.317 120.200 -0.502 0.000 1.852 117 E HA -0.003 3.071 4.350 -2.127 0.000 0.276 117 E C -1.511 174.796 176.600 -0.489 0.000 1.163 117 E CA -0.176 55.691 56.400 -0.887 0.000 1.117 117 E CB -0.594 28.881 29.700 -0.376 0.000 1.124 117 E HN 0.219 8.404 8.360 -0.293 0.000 0.458 118 S N 3.950 119.424 115.700 -0.377 0.000 2.478 118 S HA 0.266 4.749 4.470 0.021 0.000 0.312 118 S C -0.200 174.631 174.600 0.385 0.000 1.094 118 S CA -0.695 57.535 58.200 0.050 0.000 1.081 118 S CB 1.479 64.737 63.200 0.097 0.000 1.007 118 S HN -0.281 7.633 8.310 -0.594 0.040 0.475 119 R N -1.029 119.634 120.500 0.272 0.000 3.776 119 R HA -0.408 3.978 4.340 0.077 0.000 0.312 119 R C -1.830 174.763 176.300 0.487 0.000 1.181 119 R CA 0.938 57.176 56.100 0.231 0.000 0.836 119 R CB -1.715 28.587 30.300 0.004 0.000 1.324 119 R HN 0.492 8.852 8.270 0.150 0.000 0.501 120 F N -2.213 117.810 119.950 0.121 0.000 2.377 120 F HA 0.121 4.760 4.527 0.186 0.000 0.360 120 F C -0.257 175.415 175.800 -0.214 0.000 1.147 120 F CA -1.703 56.329 58.000 0.054 0.000 1.170 120 F CB -0.309 38.728 39.000 0.061 0.000 1.339 120 F HN -0.438 8.105 8.300 0.450 0.027 0.552 121 L N 4.525 125.737 121.223 -0.019 0.000 2.367 121 L HA 0.070 4.345 4.340 -0.108 0.000 0.275 121 L C -1.236 175.589 176.870 -0.075 0.000 1.129 121 L CA -0.718 54.075 54.840 -0.078 0.000 0.839 121 L CB 1.535 43.586 42.059 -0.013 0.000 1.133 121 L HN 0.188 8.436 8.230 0.030 0.000 0.453 122 H N 6.928 126.116 119.070 0.196 0.000 2.508 122 H HA 0.306 4.960 4.556 0.162 0.000 0.344 122 H C -0.524 174.948 175.328 0.239 0.000 1.192 122 H CA -2.547 53.616 56.048 0.193 0.000 1.290 122 H CB 0.695 30.573 29.762 0.193 0.000 1.571 122 H HN -0.112 8.186 8.280 0.029 0.000 0.555 123 P HA -0.060 4.629 4.420 0.448 0.000 0.269 123 P C -1.607 175.884 177.300 0.319 0.000 1.601 123 P CA 0.367 63.674 63.100 0.344 0.000 0.831 123 P CB -1.047 30.794 31.700 0.235 0.000 1.688 124 L N -2.007 119.419 121.223 0.339 0.000 2.435 124 L HA 0.208 4.708 4.340 0.267 0.000 0.195 124 L C -0.551 176.484 176.870 0.275 0.000 1.072 124 L CA -0.270 54.754 54.840 0.307 0.000 0.833 124 L CB 1.667 43.926 42.059 0.334 0.000 1.081 124 L HN -0.156 8.168 8.230 0.388 0.139 0.485 125 N N -3.581 115.250 118.700 0.220 0.000 2.688 125 N HA -0.403 4.436 4.740 0.165 0.000 0.258 125 N C -1.356 174.019 175.510 -0.225 0.000 1.016 125 N CA 1.357 54.416 53.050 0.015 0.000 0.747 125 N CB -1.268 36.995 38.487 -0.374 0.000 0.895 125 N HN -0.328 8.142 8.380 0.305 0.093 0.543 126 H N -4.448 114.613 119.070 -0.015 0.000 3.337 126 H HA 0.080 4.662 4.556 -0.284 -0.196 0.222 126 H C -0.035 175.037 175.328 -0.427 0.000 0.942 126 H CA 0.520 56.408 56.048 -0.266 0.000 1.006 126 H CB 2.244 31.809 29.762 -0.329 0.000 1.252 126 H HN -0.371 8.032 8.280 0.205 0.000 0.624 127 Y N -0.059 120.352 120.300 0.186 0.000 2.658 127 Y HA 0.150 4.760 4.550 0.100 0.000 0.362 127 Y C -0.045 175.939 175.900 0.140 0.000 1.017 127 Y CA -0.969 57.211 58.100 0.133 0.000 1.134 127 Y CB -0.788 37.745 38.460 0.122 0.000 1.144 127 Y HN -0.334 8.147 8.280 0.334 0.000 0.655 128 N N 1.152 119.982 118.700 0.217 0.000 2.885 128 N HA -0.343 4.518 4.740 0.201 0.000 0.215 128 N C -1.041 174.638 175.510 0.281 0.000 0.893 128 N CA 1.657 54.842 53.050 0.225 0.000 1.147 128 N CB -0.416 38.181 38.487 0.183 0.000 0.967 128 N HN 0.596 9.051 8.380 0.124 0.000 0.601 129 S N 0.000 115.870 115.700 0.283 0.000 2.498 129 S HA 0.000 4.593 4.470 0.206 0.000 0.327 129 S CA 0.000 58.352 58.200 0.254 0.000 1.107 129 S CB 0.000 63.325 63.200 0.209 0.000 0.593 129 S HN 0.000 8.322 8.310 0.306 0.172 0.517