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 1kzx_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFDSTWKVDR SENYDKFMEK MGVNIVKRKL AAHDNLKLTI TQEGNKFTVK DATA SEQUENCE ESSTFRNIEV VFELGVTFNY NLADGTELRG TWSLEGNKLI GKFKRTDNGN DATA SEQUENCE ELNTVREIIG DELVQTYVYE GVEAKRIFKK D 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 A HA 0.000 4.513 4.320 0.321 0.000 0.244 1 A C 0.000 177.892 177.584 0.514 0.000 1.274 1 A CA 0.000 52.224 52.037 0.312 0.000 0.836 1 A CB 0.000 19.074 19.000 0.123 0.000 0.831 2 F N -2.990 117.095 119.950 0.225 0.000 2.658 2 F HA -0.388 4.281 4.527 0.237 0.000 0.528 2 F C -1.051 174.967 175.800 0.363 0.000 0.527 2 F CA 0.935 59.072 58.000 0.229 0.000 0.927 2 F CB -1.189 37.791 39.000 -0.033 0.000 1.675 2 F HN 0.046 8.239 8.300 -0.179 0.000 0.263 3 D N 1.957 122.604 120.400 0.412 0.000 2.349 3 D HA -0.044 4.955 4.640 0.331 -0.160 0.266 3 D C -0.141 176.248 176.300 0.148 0.000 1.293 3 D CA 1.506 55.675 54.000 0.283 0.000 0.926 3 D CB -0.071 40.839 40.800 0.184 0.000 1.090 3 D HN -0.463 8.031 8.370 0.414 0.124 0.502 4 S N 4.643 120.408 115.700 0.108 0.000 2.688 4 S HA 0.152 4.526 4.470 -0.159 0.000 0.269 4 S C -2.137 172.326 174.600 -0.229 0.000 1.060 4 S CA 0.086 58.169 58.200 -0.195 0.000 0.844 4 S CB 3.371 66.233 63.200 -0.564 0.000 1.095 4 S HN -0.168 8.261 8.310 0.198 0.000 0.466 5 T N 3.361 117.710 114.554 -0.341 0.000 2.767 5 T HA 0.217 4.716 4.350 -0.018 -0.159 0.288 5 T C -1.392 173.159 174.700 -0.249 0.000 0.963 5 T CA 1.058 63.051 62.100 -0.178 0.000 1.019 5 T CB 0.744 69.555 68.868 -0.095 0.000 0.923 5 T HN 0.180 8.154 8.240 -0.444 0.000 0.468 6 W N 6.838 128.137 121.300 -0.000 0.000 2.517 6 W HA 0.396 5.274 4.660 0.076 -0.173 0.301 6 W C -1.284 175.313 176.519 0.130 0.000 1.002 6 W CA -1.806 55.565 57.345 0.044 0.000 1.415 6 W CB 1.584 31.030 29.460 -0.024 0.000 1.275 6 W HN 0.963 9.173 8.180 0.248 0.119 0.413 7 K N 3.918 124.522 120.400 0.340 0.000 2.298 7 K HA 0.213 4.719 4.320 0.310 0.000 0.280 7 K C -1.198 175.624 176.600 0.371 0.000 1.032 7 K CA -1.659 54.814 56.287 0.310 0.000 0.958 7 K CB 1.496 34.098 32.500 0.169 0.000 0.978 7 K HN 0.770 9.156 8.250 0.226 0.000 0.472 8 V N 6.489 126.596 119.914 0.321 0.000 2.479 8 V HA -0.276 3.863 4.120 -0.185 -0.130 0.281 8 V C -0.956 175.130 176.094 -0.014 0.000 1.031 8 V CA 1.284 63.578 62.300 -0.011 0.000 1.038 8 V CB 0.572 32.271 31.823 -0.207 0.000 0.981 8 V HN -0.069 8.341 8.190 0.366 0.000 0.478 9 D N 9.095 129.464 120.400 -0.053 0.000 2.146 9 D HA 0.033 4.679 4.640 0.010 0.000 0.209 9 D C 0.095 176.363 176.300 -0.054 0.000 0.973 9 D CA 2.296 56.281 54.000 -0.025 0.000 0.860 9 D CB 1.721 42.520 40.800 -0.001 0.000 1.015 9 D HN 0.194 8.494 8.370 -0.116 0.000 0.465 10 R N -3.183 117.243 120.500 -0.124 0.000 2.808 10 R HA 0.258 4.563 4.340 -0.058 0.000 0.272 10 R C -2.418 173.746 176.300 -0.226 0.000 0.995 10 R CA -1.382 54.649 56.100 -0.114 0.000 0.917 10 R CB 2.960 33.227 30.300 -0.055 0.000 1.217 10 R HN -0.666 7.505 8.270 -0.165 0.000 0.471 11 S N 1.329 116.899 115.700 -0.216 0.000 2.524 11 S HA 0.433 4.874 4.470 -0.299 -0.150 0.227 11 S C -0.447 174.069 174.600 -0.140 0.000 1.304 11 S CA -0.666 57.370 58.200 -0.273 0.000 1.185 11 S CB 1.084 64.027 63.200 -0.428 0.000 1.104 11 S HN 0.429 8.656 8.310 -0.139 0.000 0.475 12 E N 5.885 126.033 120.200 -0.087 0.000 2.130 12 E HA 0.179 4.520 4.350 -0.015 0.000 0.284 12 E C 0.028 176.635 176.600 0.012 0.000 1.018 12 E CA -1.274 55.110 56.400 -0.027 0.000 0.817 12 E CB 0.137 29.821 29.700 -0.027 0.000 1.078 12 E HN 0.485 8.685 8.360 -0.120 0.088 0.396 13 N N 3.230 121.953 118.700 0.038 0.000 2.753 13 N HA -0.385 4.395 4.740 0.066 0.000 0.251 13 N C -0.611 174.964 175.510 0.108 0.000 1.097 13 N CA 1.231 54.319 53.050 0.065 0.000 0.786 13 N CB -0.812 37.706 38.487 0.051 0.000 1.137 13 N HN 0.917 9.316 8.380 0.032 0.000 0.566 14 Y N -0.814 119.463 120.300 -0.038 0.000 2.293 14 Y HA -0.368 4.183 4.550 0.002 0.000 0.291 14 Y C 0.909 176.869 175.900 0.100 0.000 1.137 14 Y CA 4.198 62.295 58.100 -0.004 0.000 1.202 14 Y CB 0.102 38.497 38.460 -0.110 0.000 0.990 14 Y HN -0.816 7.481 8.280 0.148 0.071 0.537 15 D N -1.662 118.819 120.400 0.134 0.000 2.092 15 D HA -0.384 4.297 4.640 0.068 0.000 0.193 15 D C 2.006 178.331 176.300 0.041 0.000 0.994 15 D CA 4.741 58.788 54.000 0.077 0.000 0.828 15 D CB -0.755 40.097 40.800 0.087 0.000 0.963 15 D HN 0.428 8.889 8.370 0.153 0.000 0.450 16 K N -1.053 119.384 120.400 0.061 0.000 2.057 16 K HA -0.242 4.096 4.320 0.029 0.000 0.207 16 K C 2.054 178.695 176.600 0.068 0.000 1.049 16 K CA 2.299 58.619 56.287 0.054 0.000 0.931 16 K CB -0.495 32.042 32.500 0.060 0.000 0.714 16 K HN -0.225 8.071 8.250 0.077 0.000 0.440 17 F N 1.945 121.846 119.950 -0.082 0.000 2.063 17 F HA -0.468 4.057 4.527 -0.004 0.000 0.298 17 F C 1.499 177.191 175.800 -0.180 0.000 1.109 17 F CA 3.810 61.740 58.000 -0.117 0.000 1.212 17 F CB -0.016 38.866 39.000 -0.196 0.000 0.973 17 F HN -0.715 7.707 8.300 0.205 0.000 0.480 18 M N -2.094 117.350 119.600 -0.260 0.000 2.229 18 M HA -0.493 3.716 4.480 -0.453 0.000 0.264 18 M C 2.092 178.287 176.300 -0.174 0.000 1.063 18 M CA 4.010 59.130 55.300 -0.300 0.000 1.114 18 M CB -0.234 32.230 32.600 -0.226 0.000 1.387 18 M HN 0.099 8.316 8.290 -0.123 0.000 0.420 19 E N 1.212 121.356 120.200 -0.093 0.000 2.058 19 E HA -0.400 3.919 4.350 -0.052 0.000 0.194 19 E C 2.314 178.878 176.600 -0.059 0.000 0.997 19 E CA 3.552 59.918 56.400 -0.057 0.000 0.801 19 E CB -0.223 29.464 29.700 -0.022 0.000 0.746 19 E HN -0.230 8.087 8.360 -0.072 0.000 0.450 20 K N -1.960 118.406 120.400 -0.056 0.000 2.147 20 K HA -0.240 4.068 4.320 -0.019 0.000 0.205 20 K C 3.050 179.683 176.600 0.054 0.000 1.049 20 K CA 2.099 58.379 56.287 -0.012 0.000 0.936 20 K CB -0.403 32.098 32.500 0.001 0.000 0.722 20 K HN -0.213 8.004 8.250 -0.054 0.000 0.446 21 M N -3.678 115.849 119.600 -0.120 0.000 2.065 21 M HA -0.260 4.115 4.480 -0.175 0.000 0.259 21 M C 1.154 177.384 176.300 -0.116 0.000 1.069 21 M CA 1.520 56.691 55.300 -0.214 0.000 1.110 21 M CB 0.688 33.024 32.600 -0.440 0.000 1.328 21 M HN -0.258 7.884 8.290 -0.247 0.000 0.405 22 G N -3.548 105.187 108.800 -0.108 0.000 2.511 22 G HA2 -0.140 3.897 3.960 -0.050 0.000 0.205 22 G HA3 -0.140 3.788 3.960 -0.053 0.000 0.205 22 G C -1.054 173.810 174.900 -0.061 0.000 1.098 22 G CA -0.687 44.373 45.100 -0.065 0.000 0.812 22 G HN -0.251 7.958 8.290 -0.135 0.000 0.497 23 V N -4.025 115.851 119.914 -0.062 0.000 3.093 23 V HA 0.492 4.588 4.120 -0.040 0.000 0.320 23 V C -0.470 175.615 176.094 -0.016 0.000 1.093 23 V CA -2.121 60.153 62.300 -0.043 0.000 1.016 23 V CB 1.867 33.656 31.823 -0.056 0.000 1.096 23 V HN -0.586 7.556 8.190 -0.080 0.000 0.452 24 N N 1.635 120.336 118.700 0.000 0.000 2.381 24 N HA 0.014 4.759 4.740 0.009 0.000 0.254 24 N C 0.478 176.004 175.510 0.027 0.000 1.264 24 N CA 0.237 53.295 53.050 0.014 0.000 0.942 24 N CB 0.991 39.490 38.487 0.020 0.000 1.190 24 N HN 0.270 8.650 8.380 0.001 0.000 0.495 25 I N 1.705 122.293 120.570 0.030 0.000 2.546 25 I HA -0.107 4.090 4.170 0.045 0.000 0.275 25 I C -1.111 175.039 176.117 0.055 0.000 1.032 25 I CA 0.944 62.268 61.300 0.041 0.000 2.040 25 I CB -1.101 36.919 38.000 0.033 0.000 1.464 25 I HN 0.473 8.698 8.210 0.024 0.000 0.865 26 V N 3.355 123.312 119.914 0.072 0.000 4.138 26 V HA -0.036 4.136 4.120 0.086 0.000 0.171 26 V C 1.024 177.207 176.094 0.148 0.000 1.315 26 V CA 1.230 63.587 62.300 0.096 0.000 1.238 26 V CB 1.340 33.214 31.823 0.086 0.000 1.358 26 V HN 0.133 8.254 8.190 0.066 0.109 0.587 27 K N 1.198 121.692 120.400 0.156 0.000 2.147 27 K HA -0.284 4.232 4.320 0.327 0.000 0.205 27 K C 2.517 179.200 176.600 0.138 0.000 1.049 27 K CA 3.280 59.673 56.287 0.177 0.000 0.936 27 K CB -0.762 31.783 32.500 0.076 0.000 0.722 27 K HN 0.175 8.497 8.250 0.120 0.000 0.446 28 R N -1.895 118.663 120.500 0.097 0.000 2.094 28 R HA -0.345 4.054 4.340 0.099 0.000 0.239 28 R C 2.249 178.643 176.300 0.156 0.000 1.137 28 R CA 3.340 59.503 56.100 0.106 0.000 0.943 28 R CB -0.107 30.235 30.300 0.070 0.000 0.850 28 R HN -0.627 7.690 8.270 0.078 0.000 0.433 29 K N -1.378 119.117 120.400 0.159 0.000 2.007 29 K HA -0.201 4.261 4.320 0.236 0.000 0.206 29 K C 2.515 179.258 176.600 0.238 0.000 1.047 29 K CA 2.072 58.477 56.287 0.198 0.000 0.937 29 K CB -0.269 32.319 32.500 0.147 0.000 0.718 29 K HN -0.737 7.596 8.250 0.138 0.000 0.438 30 L N -2.875 118.490 121.223 0.236 0.000 1.994 30 L HA -0.269 4.198 4.340 0.212 0.000 0.208 30 L C 1.456 178.563 176.870 0.395 0.000 1.071 30 L CA 2.679 57.693 54.840 0.289 0.000 0.745 30 L CB -0.157 42.069 42.059 0.278 0.000 0.892 30 L HN 0.179 8.537 8.230 0.215 0.000 0.431 31 A N -4.698 118.362 122.820 0.400 0.000 2.016 31 A HA -0.252 4.251 4.320 0.306 0.000 0.217 31 A C 0.776 178.402 177.584 0.070 0.000 1.162 31 A CA 1.556 53.737 52.037 0.240 0.000 0.662 31 A CB 0.246 19.279 19.000 0.055 0.000 0.812 31 A HN -0.278 7.974 8.150 0.348 0.106 0.450 32 A N -2.495 120.381 122.820 0.094 0.000 1.908 32 A HA -0.303 3.758 4.320 -0.433 0.000 0.218 32 A C 1.001 178.338 177.584 -0.413 0.000 1.181 32 A CA 2.441 54.348 52.037 -0.217 0.000 0.627 32 A CB 0.244 19.162 19.000 -0.137 0.000 0.818 32 A HN -0.546 7.721 8.150 0.196 0.000 0.445 33 H N -4.978 114.111 119.070 0.032 0.000 2.490 33 H HA 0.126 4.671 4.556 -0.018 0.000 0.285 33 H C -0.456 174.898 175.328 0.043 0.000 1.127 33 H CA -0.933 55.125 56.048 0.018 0.000 0.993 33 H CB -0.682 29.095 29.762 0.025 0.000 1.653 33 H HN -0.690 7.617 8.280 0.046 0.000 0.557 34 D N -1.166 119.309 120.400 0.124 0.000 2.363 34 D HA -0.102 4.625 4.640 0.144 0.000 0.226 34 D C -0.287 176.079 176.300 0.111 0.000 1.020 34 D CA 0.151 54.242 54.000 0.152 0.000 0.892 34 D CB 0.148 41.110 40.800 0.271 0.000 0.900 34 D HN -0.489 7.851 8.370 0.066 0.069 0.531 35 N N -4.140 114.615 118.700 0.091 0.000 2.746 35 N HA -0.419 4.371 4.740 0.083 0.000 0.250 35 N C -1.440 174.140 175.510 0.118 0.000 1.055 35 N CA 0.830 53.934 53.050 0.090 0.000 0.699 35 N CB -1.024 37.508 38.487 0.075 0.000 0.919 35 N HN 0.281 8.628 8.380 0.085 0.084 0.548 36 L N 0.663 121.975 121.223 0.148 0.000 2.361 36 L HA 0.002 4.613 4.340 0.162 -0.174 0.278 36 L C -1.288 175.757 176.870 0.291 0.000 1.113 36 L CA 0.159 55.129 54.840 0.217 0.000 0.849 36 L CB 0.790 43.006 42.059 0.262 0.000 1.155 36 L HN -0.227 8.068 8.230 0.107 0.000 0.452 37 K N 8.093 128.603 120.400 0.184 0.000 2.265 37 K HA 0.366 4.994 4.320 0.229 -0.171 0.267 37 K C -1.639 175.000 176.600 0.065 0.000 0.994 37 K CA -1.595 54.785 56.287 0.155 0.000 0.860 37 K CB 2.073 34.643 32.500 0.116 0.000 1.099 37 K HN 0.694 8.916 8.250 0.141 0.112 0.448 38 L N 8.880 130.097 121.223 -0.010 0.000 2.272 38 L HA 0.403 4.863 4.340 -0.040 -0.143 0.284 38 L C -0.471 176.452 176.870 0.089 0.000 1.045 38 L CA -0.962 53.842 54.840 -0.059 0.000 0.842 38 L CB 0.215 42.071 42.059 -0.338 0.000 1.224 38 L HN 0.805 8.947 8.230 0.028 0.105 0.430 39 T N 8.222 122.818 114.554 0.069 0.000 2.794 39 T HA 0.218 4.790 4.350 0.087 -0.170 0.304 39 T C -0.635 174.118 174.700 0.089 0.000 0.973 39 T CA 0.866 63.011 62.100 0.075 0.000 0.972 39 T CB -0.498 68.393 68.868 0.038 0.000 0.952 39 T HN 0.691 8.959 8.240 0.047 0.000 0.509 40 I N 10.000 130.661 120.570 0.152 0.000 2.325 40 I HA 0.042 4.388 4.170 0.106 -0.112 0.291 40 I C -0.972 175.245 176.117 0.168 0.000 1.019 40 I CA -0.177 61.222 61.300 0.165 0.000 1.302 40 I CB 0.582 38.716 38.000 0.224 0.000 1.401 40 I HN 0.826 9.162 8.210 0.210 0.000 0.485 41 T N 5.739 120.374 114.554 0.136 0.000 2.949 41 T HA 0.387 5.135 4.350 0.081 -0.350 0.300 41 T C -1.493 173.215 174.700 0.014 0.000 0.988 41 T CA -1.459 60.684 62.100 0.072 0.000 0.993 41 T CB 1.888 70.769 68.868 0.021 0.000 0.984 41 T HN 0.804 9.005 8.240 0.112 0.107 0.442 42 Q N 7.333 127.090 119.800 -0.072 0.000 2.390 42 Q HA 0.343 4.652 4.340 -0.386 -0.201 0.249 42 Q C -0.203 175.669 176.000 -0.213 0.000 0.996 42 Q CA -0.991 54.616 55.803 -0.327 0.000 0.899 42 Q CB 1.042 29.344 28.738 -0.726 0.000 1.216 42 Q HN 0.685 9.438 8.270 -0.008 -0.487 0.465 43 E N 7.970 128.064 120.200 -0.177 0.000 2.033 43 E HA -0.050 4.243 4.350 -0.095 0.000 0.189 43 E C 0.101 176.627 176.600 -0.123 0.000 0.979 43 E CA 0.722 57.050 56.400 -0.120 0.000 0.802 43 E CB 0.899 30.546 29.700 -0.090 0.000 0.763 43 E HN 0.123 8.370 8.360 -0.188 0.000 0.449 44 G N -1.095 107.618 108.800 -0.144 0.000 2.965 44 G HA2 0.144 4.034 3.960 -0.116 0.000 0.301 44 G HA3 0.144 4.051 3.960 -0.087 0.000 0.301 44 G C -0.539 174.282 174.900 -0.132 0.000 1.878 44 G CA 0.047 45.075 45.100 -0.120 0.000 0.828 44 G HN -0.171 8.017 8.290 -0.171 0.000 0.435 45 N N 3.141 121.735 118.700 -0.176 0.000 1.922 45 N HA -0.438 4.178 4.740 -0.206 0.000 0.219 45 N C -0.093 175.272 175.510 -0.241 0.000 0.931 45 N CA 1.936 54.880 53.050 -0.175 0.000 3.603 45 N CB -0.612 37.830 38.487 -0.075 0.000 0.737 45 N HN 0.422 8.682 8.380 -0.202 0.000 0.353 46 K N 0.804 121.083 120.400 -0.202 0.000 2.412 46 K HA -0.139 4.259 4.320 -0.170 -0.180 0.284 46 K C -0.283 176.102 176.600 -0.359 0.000 1.046 46 K CA 0.533 56.689 56.287 -0.218 0.000 0.999 46 K CB -0.116 32.304 32.500 -0.134 0.000 0.941 46 K HN -0.467 7.591 8.250 -0.154 0.099 0.474 47 F N 7.001 126.623 119.950 -0.546 0.000 2.413 47 F HA 0.123 4.529 4.527 -0.392 -0.115 0.359 47 F C 0.020 175.474 175.800 -0.577 0.000 1.122 47 F CA -0.365 57.233 58.000 -0.670 0.000 1.160 47 F CB 0.504 38.799 39.000 -1.175 0.000 1.146 47 F HN 0.847 8.769 8.300 -0.462 0.100 0.514 48 T N 8.750 123.233 114.554 -0.120 0.000 2.794 48 T HA 0.107 4.409 4.350 -0.080 0.000 0.304 48 T C -0.936 173.758 174.700 -0.010 0.000 0.973 48 T CA 0.896 62.956 62.100 -0.067 0.000 0.972 48 T CB -0.550 68.292 68.868 -0.044 0.000 0.952 48 T HN 1.049 9.141 8.240 -0.078 0.102 0.509 49 V N 9.331 129.249 119.914 0.007 0.000 2.294 49 V HA 0.144 4.439 4.120 0.040 -0.151 0.272 49 V C -1.065 175.064 176.094 0.059 0.000 1.027 49 V CA -0.936 61.393 62.300 0.048 0.000 0.823 49 V CB 0.347 32.225 31.823 0.092 0.000 1.030 49 V HN 0.766 8.850 8.190 -0.005 0.103 0.457 50 K N 8.864 129.291 120.400 0.045 0.000 2.315 50 K HA 0.065 4.543 4.320 0.044 -0.132 0.291 50 K C -1.109 175.517 176.600 0.044 0.000 1.074 50 K CA 0.066 56.379 56.287 0.043 0.000 0.936 50 K CB -0.214 32.307 32.500 0.034 0.000 1.049 50 K HN 0.806 8.987 8.250 0.044 0.095 0.471 51 E N 8.051 128.282 120.200 0.051 0.000 2.028 51 E HA 0.304 4.810 4.350 0.040 -0.132 0.266 51 E C -1.405 175.231 176.600 0.059 0.000 0.962 51 E CA -0.580 55.852 56.400 0.053 0.000 0.784 51 E CB 1.083 30.820 29.700 0.062 0.000 1.114 51 E HN 0.835 9.228 8.360 0.055 0.000 0.414 52 S N 7.205 122.944 115.700 0.065 0.000 2.520 52 S HA 0.498 5.125 4.470 0.064 -0.118 0.324 52 S C -1.295 173.358 174.600 0.088 0.000 1.069 52 S CA -1.167 57.074 58.200 0.069 0.000 1.121 52 S CB 0.692 63.926 63.200 0.057 0.000 0.971 52 S HN 0.391 8.739 8.310 0.063 0.000 0.463 53 S N 7.556 123.314 115.700 0.096 0.000 2.732 53 S HA 0.784 5.487 4.470 0.102 -0.171 0.293 53 S C 0.647 175.305 174.600 0.098 0.000 1.159 53 S CA -1.551 56.717 58.200 0.112 0.000 0.847 53 S CB 2.916 66.203 63.200 0.146 0.000 1.169 53 S HN 0.605 8.864 8.310 0.093 0.107 0.501 54 T N 2.837 117.442 114.554 0.084 0.000 2.737 54 T HA -0.249 4.100 4.350 -0.003 0.000 0.269 54 T C 1.157 175.840 174.700 -0.029 0.000 1.040 54 T CA 4.218 66.323 62.100 0.009 0.000 1.142 54 T CB -0.036 68.811 68.868 -0.033 0.000 0.861 54 T HN 0.527 8.721 8.240 0.099 0.105 0.456 55 F N -1.423 118.542 119.950 0.024 0.000 2.084 55 F HA -0.158 4.381 4.527 0.019 0.000 0.296 55 F C -0.091 175.718 175.800 0.014 0.000 1.111 55 F CA 2.503 60.514 58.000 0.019 0.000 1.224 55 F CB 0.844 39.856 39.000 0.019 0.000 0.991 55 F HN -0.720 7.732 8.300 0.301 0.028 0.471 56 R N -3.117 117.506 120.500 0.204 0.000 2.626 56 R HA 0.295 4.695 4.340 0.100 0.000 0.274 56 R C -2.580 173.769 176.300 0.082 0.000 1.031 56 R CA -0.932 55.239 56.100 0.118 0.000 0.898 56 R CB 2.258 32.615 30.300 0.094 0.000 1.222 56 R HN -0.810 7.590 8.270 0.217 0.000 0.455 57 N N 2.417 121.153 118.700 0.061 0.000 2.626 57 N HA 0.684 5.676 4.740 0.054 -0.220 0.249 57 N C -0.829 174.707 175.510 0.042 0.000 1.021 57 N CA -0.761 52.319 53.050 0.050 0.000 0.886 57 N CB 1.013 39.526 38.487 0.043 0.000 1.149 57 N HN 0.176 8.590 8.380 0.057 0.000 0.517 58 I N -2.020 118.575 120.570 0.042 0.000 2.865 58 I HA 0.412 4.604 4.170 0.037 0.000 0.302 58 I C -1.791 174.353 176.117 0.045 0.000 1.140 58 I CA -1.913 59.411 61.300 0.040 0.000 1.021 58 I CB 4.196 42.219 38.000 0.037 0.000 1.233 58 I HN 0.067 8.304 8.210 0.046 0.000 0.427 59 E N 3.653 123.878 120.200 0.043 0.000 2.115 59 E HA 0.328 4.898 4.350 0.051 -0.189 0.282 59 E C -0.208 176.427 176.600 0.058 0.000 0.987 59 E CA -1.632 54.795 56.400 0.045 0.000 0.797 59 E CB 0.126 29.842 29.700 0.028 0.000 1.086 59 E HN 0.147 8.530 8.360 0.039 0.000 0.397 60 V N 7.272 127.241 119.914 0.092 0.000 2.356 60 V HA -0.008 4.170 4.120 0.096 0.000 0.258 60 V C -1.367 174.772 176.094 0.075 0.000 1.065 60 V CA -0.213 62.163 62.300 0.125 0.000 0.935 60 V CB 0.226 32.212 31.823 0.272 0.000 1.061 60 V HN 0.856 9.004 8.190 0.099 0.102 0.484 61 V N 9.238 129.152 119.914 0.001 0.000 2.334 61 V HA 0.239 4.489 4.120 -0.109 -0.196 0.267 61 V C -0.282 175.773 176.094 -0.064 0.000 1.040 61 V CA -0.893 61.372 62.300 -0.057 0.000 0.866 61 V CB -0.864 30.937 31.823 -0.037 0.000 1.019 61 V HN -0.017 8.180 8.190 0.011 0.000 0.468 62 F N 5.239 125.103 119.950 -0.143 0.000 2.529 62 F HA 0.553 4.965 4.527 -0.192 0.000 0.320 62 F C -2.109 173.711 175.800 0.033 0.000 1.118 62 F CA -2.595 55.310 58.000 -0.157 0.000 0.915 62 F CB 2.895 41.683 39.000 -0.353 0.000 1.161 62 F HN 0.469 8.528 8.300 -0.401 0.000 0.445 63 E N 3.895 124.206 120.200 0.184 0.000 2.343 63 E HA 0.096 4.496 4.350 0.083 0.000 0.269 63 E C -0.546 176.245 176.600 0.318 0.000 1.047 63 E CA -1.845 54.656 56.400 0.168 0.000 0.874 63 E CB 2.084 31.837 29.700 0.089 0.000 1.033 63 E HN 0.444 8.917 8.360 0.188 0.000 0.409 64 L N 4.461 125.851 121.223 0.277 0.000 2.530 64 L HA -0.212 4.582 4.340 0.447 -0.186 0.273 64 L C 1.366 178.353 176.870 0.195 0.000 1.141 64 L CA 1.396 56.420 54.840 0.306 0.000 0.905 64 L CB -1.242 40.970 42.059 0.254 0.000 1.202 64 L HN 0.586 8.924 8.230 0.179 0.000 0.473 65 G N 3.166 112.073 108.800 0.179 0.000 2.195 65 G HA2 -0.358 3.629 3.960 0.045 0.000 0.224 65 G HA3 -0.358 3.647 3.960 0.075 0.000 0.224 65 G C -0.606 174.342 174.900 0.081 0.000 0.990 65 G CA -0.358 44.797 45.100 0.091 0.000 0.639 65 G HN 0.130 8.564 8.290 0.241 0.000 0.514 66 V N 4.221 124.226 119.914 0.151 0.000 2.498 66 V HA 0.053 4.229 4.120 0.094 0.000 0.279 66 V C -0.127 176.064 176.094 0.162 0.000 1.048 66 V CA -0.260 62.131 62.300 0.151 0.000 0.967 66 V CB 0.499 32.432 31.823 0.183 0.000 0.988 66 V HN -0.376 7.944 8.190 0.217 0.000 0.473 67 T N 4.970 119.564 114.554 0.066 0.000 2.743 67 T HA -0.058 4.252 4.350 -0.170 -0.062 0.290 67 T C -0.580 174.174 174.700 0.091 0.000 0.908 67 T CA -0.086 61.998 62.100 -0.027 0.000 1.092 67 T CB -0.894 67.931 68.868 -0.071 0.000 0.882 67 T HN 0.125 8.398 8.240 0.054 0.000 0.531 68 F N 5.317 125.259 119.950 -0.013 0.000 2.593 68 F HA 0.390 4.963 4.527 0.077 0.000 0.320 68 F C -1.991 173.900 175.800 0.153 0.000 1.060 68 F CA -2.147 55.907 58.000 0.090 0.000 0.940 68 F CB 2.857 41.951 39.000 0.157 0.000 1.268 68 F HN 0.312 8.383 8.300 -0.217 0.099 0.475 69 N N 2.139 120.954 118.700 0.191 0.000 2.401 69 N HA 0.058 4.996 4.740 0.033 -0.179 0.255 69 N C -1.175 174.482 175.510 0.244 0.000 1.110 69 N CA -0.065 53.059 53.050 0.125 0.000 0.949 69 N CB -0.223 38.333 38.487 0.115 0.000 1.110 69 N HN 0.273 8.852 8.380 0.332 0.000 0.490 70 Y N 7.895 128.176 120.300 -0.031 0.000 2.383 70 Y HA -0.002 4.717 4.550 0.281 0.000 0.344 70 Y C -2.035 173.862 175.900 -0.004 0.000 0.986 70 Y CA -0.516 57.611 58.100 0.045 0.000 1.175 70 Y CB 1.493 39.825 38.460 -0.213 0.000 1.152 70 Y HN 0.859 9.072 8.280 0.074 0.112 0.511 71 N N 8.734 127.265 118.700 -0.282 0.000 2.422 71 N HA 0.227 5.019 4.740 -0.119 -0.124 0.266 71 N C 0.029 175.348 175.510 -0.319 0.000 1.007 71 N CA -0.374 52.549 53.050 -0.211 0.000 0.941 71 N CB 1.155 39.571 38.487 -0.118 0.000 1.115 71 N HN 0.590 8.839 8.380 -0.218 0.000 0.492 72 L N 2.826 123.930 121.223 -0.198 0.000 2.478 72 L HA -0.033 4.223 4.340 -0.141 0.000 0.223 72 L C 0.342 177.075 176.870 -0.227 0.000 1.140 72 L CA 0.081 54.824 54.840 -0.162 0.000 0.842 72 L CB -0.895 41.098 42.059 -0.110 0.000 0.953 72 L HN -0.059 8.086 8.230 -0.142 0.000 0.452 73 A N -5.414 117.256 122.820 -0.249 0.000 2.632 73 A HA -0.394 3.807 4.320 -0.199 0.000 0.294 73 A C -1.811 175.471 177.584 -0.503 0.000 1.447 73 A CA 0.769 52.588 52.037 -0.364 0.000 0.728 73 A CB -1.386 17.344 19.000 -0.450 0.000 1.102 73 A HN 0.400 8.381 8.150 -0.192 0.054 0.422 74 D N -3.564 116.694 120.400 -0.237 0.000 1.874 74 D HA -0.031 4.544 4.640 -0.109 0.000 0.411 74 D C -0.659 175.594 176.300 -0.079 0.000 1.282 74 D CA 0.276 54.182 54.000 -0.157 0.000 1.161 74 D CB 1.155 41.845 40.800 -0.183 0.000 2.504 74 D HN -0.156 8.105 8.370 -0.181 0.000 0.334 75 G N 0.306 109.051 108.800 -0.092 0.000 2.885 75 G HA2 -0.126 3.803 3.960 -0.052 0.000 0.233 75 G HA3 -0.126 3.801 3.960 -0.055 0.000 0.233 75 G C -1.324 173.523 174.900 -0.090 0.000 2.964 75 G CA 0.132 45.191 45.100 -0.069 0.000 0.824 75 G HN -0.267 7.948 8.290 -0.126 0.000 0.441 76 T N 1.126 115.619 114.554 -0.102 0.000 4.266 76 T HA 0.093 4.374 4.350 -0.116 0.000 0.368 76 T C -2.024 172.612 174.700 -0.106 0.000 0.992 76 T CA 0.596 62.620 62.100 -0.127 0.000 1.044 76 T CB 2.274 71.028 68.868 -0.191 0.000 1.150 76 T HN -0.277 7.904 8.240 -0.099 0.000 0.470 77 E N 6.517 126.669 120.200 -0.080 0.000 2.195 77 E HA 0.567 5.037 4.350 -0.040 -0.144 0.271 77 E C -1.507 175.068 176.600 -0.043 0.000 0.923 77 E CA -1.427 54.945 56.400 -0.046 0.000 0.790 77 E CB 3.273 32.961 29.700 -0.020 0.000 1.155 77 E HN 0.393 8.708 8.360 -0.075 0.000 0.402 78 L N 2.854 124.076 121.223 -0.001 0.000 2.298 78 L HA 0.432 4.919 4.340 -0.005 -0.150 0.284 78 L C -1.424 175.504 176.870 0.096 0.000 1.013 78 L CA -1.233 53.620 54.840 0.021 0.000 0.824 78 L CB 1.889 43.914 42.059 -0.056 0.000 1.221 78 L HN 0.674 8.921 8.230 0.028 0.000 0.418 79 R N 5.127 125.653 120.500 0.044 0.000 2.221 79 R HA 0.467 4.959 4.340 -0.074 -0.197 0.327 79 R C -0.511 175.667 176.300 -0.204 0.000 1.033 79 R CA -1.101 54.967 56.100 -0.052 0.000 0.887 79 R CB 1.447 31.718 30.300 -0.048 0.000 1.057 79 R HN 0.872 9.159 8.270 0.028 0.000 0.455 80 G N 5.947 114.414 108.800 -0.554 0.000 2.336 80 G HA2 0.158 3.760 3.960 -0.597 0.000 0.286 80 G HA3 0.158 3.531 3.960 -1.243 -0.158 0.286 80 G C -3.009 171.034 174.900 -1.429 0.000 1.269 80 G CA 0.730 45.216 45.100 -1.023 0.000 0.873 80 G HN 0.515 8.391 8.290 -0.520 0.102 0.494 81 T N -1.190 112.535 114.554 -1.381 0.000 2.809 81 T HA 0.615 4.902 4.350 -0.355 -0.150 0.284 81 T C -0.363 173.965 174.700 -0.621 0.000 0.992 81 T CA -1.946 59.750 62.100 -0.674 0.000 0.957 81 T CB 2.085 70.770 68.868 -0.305 0.000 0.942 81 T HN 0.079 7.537 8.240 -1.303 0.000 0.439 82 W N 7.799 128.952 121.300 -0.245 0.000 2.485 82 W HA 0.011 4.719 4.660 -0.136 -0.130 0.315 82 W C -0.514 175.999 176.519 -0.011 0.000 1.304 82 W CA -0.390 56.859 57.345 -0.160 0.000 1.345 82 W CB 0.200 29.403 29.460 -0.429 0.000 1.368 82 W HN 0.652 8.855 8.180 0.038 0.000 0.497 83 S N 3.647 119.475 115.700 0.214 0.000 2.501 83 S HA 0.265 4.863 4.470 0.213 0.000 0.301 83 S C -1.763 172.941 174.600 0.173 0.000 1.096 83 S CA -1.084 57.221 58.200 0.175 0.000 1.063 83 S CB 2.658 65.910 63.200 0.086 0.000 1.042 83 S HN 0.676 8.987 8.310 0.181 0.109 0.494 84 L N 6.048 127.380 121.223 0.182 0.000 2.282 84 L HA 0.280 4.871 4.340 0.168 -0.150 0.287 84 L C -0.092 176.863 176.870 0.142 0.000 1.075 84 L CA -0.151 54.797 54.840 0.180 0.000 0.839 84 L CB 0.553 42.756 42.059 0.240 0.000 1.219 84 L HN 0.590 8.933 8.230 0.188 0.000 0.434 85 E N 8.391 128.667 120.200 0.127 0.000 1.802 85 E HA -0.023 4.379 4.350 0.087 0.000 0.265 85 E C 0.715 177.381 176.600 0.110 0.000 1.168 85 E CA -0.407 56.054 56.400 0.101 0.000 1.033 85 E CB -0.974 28.774 29.700 0.081 0.000 1.095 85 E HN 0.484 8.926 8.360 0.137 0.000 0.436 86 G N 8.272 117.136 108.800 0.108 0.000 4.610 86 G HA2 -0.486 3.528 3.960 0.090 0.000 0.323 86 G HA3 -0.486 3.523 3.960 0.081 0.000 0.323 86 G C 0.045 175.027 174.900 0.135 0.000 1.377 86 G CA 1.743 46.904 45.100 0.102 0.000 1.023 86 G HN 0.124 8.435 8.290 0.107 0.043 0.755 87 N N 3.630 122.409 118.700 0.132 0.000 2.200 87 N HA 0.200 5.067 4.740 0.212 0.000 0.224 87 N C -2.048 173.612 175.510 0.250 0.000 1.179 87 N CA -0.009 53.133 53.050 0.153 0.000 0.877 87 N CB 1.903 40.414 38.487 0.040 0.000 1.072 87 N HN -0.072 8.337 8.380 0.113 0.039 0.519 88 K N -0.217 120.344 120.400 0.268 0.000 2.376 88 K HA 0.446 5.141 4.320 0.449 -0.106 0.257 88 K C -2.041 174.687 176.600 0.212 0.000 0.939 88 K CA -1.346 55.114 56.287 0.289 0.000 0.809 88 K CB 2.990 35.584 32.500 0.157 0.000 1.121 88 K HN -0.563 7.697 8.250 0.202 0.111 0.425 89 L N 5.033 126.304 121.223 0.080 0.000 2.312 89 L HA 0.239 4.778 4.340 0.028 -0.182 0.287 89 L C -0.823 176.158 176.870 0.186 0.000 1.091 89 L CA -0.536 54.267 54.840 -0.062 0.000 0.846 89 L CB 0.267 41.941 42.059 -0.641 0.000 1.219 89 L HN 0.685 9.026 8.230 0.186 0.000 0.439 90 I N 6.510 127.192 120.570 0.186 0.000 2.363 90 I HA 0.191 4.442 4.170 0.136 0.000 0.292 90 I C -1.435 174.754 176.117 0.119 0.000 1.075 90 I CA -1.986 59.399 61.300 0.141 0.000 1.333 90 I CB 1.318 39.358 38.000 0.067 0.000 1.415 90 I HN 0.832 9.135 8.210 0.154 0.000 0.502 91 G N 9.552 118.356 108.800 0.006 0.000 2.457 91 G HA2 0.273 4.149 3.960 -0.451 0.000 0.316 91 G HA3 0.273 3.740 3.960 -0.871 -0.028 0.316 91 G C -1.779 172.954 174.900 -0.279 0.000 1.030 91 G CA -1.103 43.767 45.100 -0.383 0.000 1.073 91 G HN 1.076 9.408 8.290 0.069 0.000 0.430 92 K N 8.000 128.167 120.400 -0.389 0.000 2.206 92 K HA 0.232 4.435 4.320 -0.195 0.000 0.268 92 K C -1.313 174.971 176.600 -0.526 0.000 1.111 92 K CA -0.334 55.756 56.287 -0.329 0.000 0.955 92 K CB -0.190 32.160 32.500 -0.250 0.000 1.406 92 K HN 0.411 8.385 8.250 -0.460 0.000 0.427 93 F N 4.360 124.107 119.950 -0.338 0.000 2.575 93 F HA 0.417 4.874 4.527 -0.340 -0.134 0.330 93 F C -1.333 174.356 175.800 -0.186 0.000 1.056 93 F CA -1.444 56.359 58.000 -0.327 0.000 0.964 93 F CB 4.780 43.517 39.000 -0.439 0.000 1.258 93 F HN 0.185 8.446 8.300 -0.065 0.000 0.484 94 K N -2.455 117.967 120.400 0.037 0.000 2.556 94 K HA 0.597 5.067 4.320 0.065 -0.111 0.274 94 K C -1.089 175.520 176.600 0.015 0.000 0.966 94 K CA -1.399 54.905 56.287 0.029 0.000 0.865 94 K CB 3.990 36.488 32.500 -0.004 0.000 1.444 94 K HN 0.645 8.908 8.250 0.022 0.000 0.433 95 R N 2.241 122.749 120.500 0.012 0.000 2.489 95 R HA 0.226 4.691 4.340 -0.066 -0.164 0.287 95 R C 1.694 177.983 176.300 -0.017 0.000 1.053 95 R CA -0.286 55.797 56.100 -0.029 0.000 1.036 95 R CB 0.029 30.316 30.300 -0.022 0.000 0.966 95 R HN 0.542 8.739 8.270 0.061 0.110 0.432 96 T N 5.566 120.104 114.554 -0.026 0.000 2.720 96 T HA -0.276 4.065 4.350 -0.015 0.000 0.268 96 T C 0.833 175.523 174.700 -0.017 0.000 1.037 96 T CA 3.185 65.273 62.100 -0.019 0.000 1.144 96 T CB -0.001 68.856 68.868 -0.018 0.000 0.864 96 T HN 0.325 8.543 8.240 -0.037 0.000 0.444 97 D N -0.171 120.215 120.400 -0.022 0.000 2.615 97 D HA 0.021 4.652 4.640 -0.014 0.000 0.259 97 D C 0.955 177.249 176.300 -0.009 0.000 0.999 97 D CA 1.324 55.313 54.000 -0.019 0.000 0.938 97 D CB -0.926 39.858 40.800 -0.027 0.000 1.121 97 D HN 0.233 8.582 8.370 -0.034 0.000 0.487 98 N N -0.159 118.540 118.700 -0.002 0.000 2.142 98 N HA -0.124 4.624 4.740 0.014 0.000 0.186 98 N C 1.110 176.633 175.510 0.021 0.000 1.023 98 N CA 0.986 54.049 53.050 0.022 0.000 0.852 98 N CB 0.077 38.608 38.487 0.073 0.000 0.998 98 N HN -0.048 8.324 8.380 -0.013 0.000 0.424 99 G N -3.598 105.214 108.800 0.020 0.000 2.199 99 G HA2 -0.442 3.606 3.960 0.007 0.000 0.254 99 G HA3 -0.442 3.523 3.960 0.008 0.000 0.254 99 G C -0.950 173.971 174.900 0.035 0.000 0.982 99 G CA 0.309 45.419 45.100 0.017 0.000 0.632 99 G HN -0.273 8.024 8.290 0.012 0.000 0.529 100 N N 0.353 119.101 118.700 0.080 0.000 2.520 100 N HA 0.013 4.775 4.740 0.037 0.000 0.273 100 N C -0.767 174.833 175.510 0.149 0.000 1.155 100 N CA -0.566 52.545 53.050 0.101 0.000 0.967 100 N CB 0.770 39.329 38.487 0.120 0.000 1.092 100 N HN -0.201 8.143 8.380 0.088 0.090 0.457 101 E N 2.824 123.074 120.200 0.083 0.000 2.383 101 E HA -0.100 4.392 4.350 0.064 -0.105 0.264 101 E C -1.173 175.516 176.600 0.149 0.000 1.050 101 E CA 0.129 56.575 56.400 0.076 0.000 0.896 101 E CB 0.846 30.556 29.700 0.016 0.000 0.982 101 E HN 0.160 8.541 8.360 0.035 0.000 0.424 102 L N 2.603 123.903 121.223 0.129 0.000 2.439 102 L HA 0.423 5.034 4.340 0.223 -0.138 0.270 102 L C -2.391 174.503 176.870 0.039 0.000 0.972 102 L CA -1.191 53.747 54.840 0.163 0.000 0.836 102 L CB 3.417 45.596 42.059 0.200 0.000 1.255 102 L HN 0.799 8.965 8.230 0.079 0.111 0.404 103 N N 6.404 125.114 118.700 0.017 0.000 2.419 103 N HA 0.461 5.291 4.740 -0.081 -0.139 0.264 103 N C -1.352 174.075 175.510 -0.137 0.000 1.031 103 N CA -0.008 53.009 53.050 -0.056 0.000 0.951 103 N CB 2.037 40.509 38.487 -0.026 0.000 1.101 103 N HN -0.131 8.292 8.380 0.071 0.000 0.488 104 T N 6.040 120.425 114.554 -0.282 0.000 2.840 104 T HA 0.580 4.950 4.350 -0.376 -0.246 0.287 104 T C -1.860 172.747 174.700 -0.155 0.000 0.991 104 T CA -1.833 59.982 62.100 -0.476 0.000 0.964 104 T CB 1.838 69.902 68.868 -1.341 0.000 0.954 104 T HN 0.476 8.569 8.240 -0.246 0.000 0.438 105 V N 9.671 129.564 119.914 -0.035 0.000 2.357 105 V HA 0.340 4.682 4.120 0.139 -0.139 0.284 105 V C -1.377 174.772 176.094 0.091 0.000 1.018 105 V CA -0.865 61.482 62.300 0.078 0.000 0.841 105 V CB 1.052 32.899 31.823 0.040 0.000 0.991 105 V HN 0.441 8.472 8.190 -0.091 0.104 0.437 106 R N 8.349 128.897 120.500 0.080 0.000 2.229 106 R HA 0.727 5.278 4.340 -0.027 -0.227 0.328 106 R C -1.277 175.112 176.300 0.148 0.000 1.009 106 R CA -0.975 55.089 56.100 -0.061 0.000 0.864 106 R CB 1.224 31.189 30.300 -0.557 0.000 1.085 106 R HN 0.896 9.262 8.270 0.159 0.000 0.453 107 E N 2.302 122.579 120.200 0.128 0.000 2.392 107 E HA 0.438 4.878 4.350 0.150 0.000 0.279 107 E C -2.645 173.902 176.600 -0.088 0.000 0.964 107 E CA -1.393 55.053 56.400 0.076 0.000 0.777 107 E CB 4.141 33.876 29.700 0.059 0.000 1.249 107 E HN 0.421 8.808 8.360 0.046 0.000 0.449 108 I N 1.274 121.733 120.570 -0.183 0.000 2.304 108 I HA 0.346 4.572 4.170 -0.215 -0.186 0.291 108 I C 0.107 176.184 176.117 -0.066 0.000 1.018 108 I CA -0.416 60.778 61.300 -0.178 0.000 1.260 108 I CB 0.698 38.583 38.000 -0.191 0.000 1.390 108 I HN 0.694 8.788 8.210 -0.193 0.000 0.475 109 I N 10.865 131.416 120.570 -0.031 0.000 2.227 109 I HA 0.030 4.198 4.170 -0.004 0.000 0.297 109 I C -0.336 175.797 176.117 0.026 0.000 1.173 109 I CA -2.039 59.261 61.300 0.000 0.000 1.356 109 I CB -1.184 36.817 38.000 0.002 0.000 1.485 109 I HN 0.623 8.807 8.210 -0.043 0.000 0.604 110 G N 10.769 119.586 108.800 0.028 0.000 5.306 110 G HA2 -0.456 3.523 3.960 0.032 0.000 0.318 110 G HA3 -0.456 3.528 3.960 0.040 0.000 0.318 110 G C -0.355 174.596 174.900 0.083 0.000 1.413 110 G CA 1.347 46.473 45.100 0.044 0.000 0.981 110 G HN -0.148 8.105 8.290 0.012 0.045 0.788 111 D N 5.612 126.079 120.400 0.112 0.000 2.650 111 D HA 0.270 5.059 4.640 0.248 0.000 0.265 111 D C -1.889 174.597 176.300 0.311 0.000 1.339 111 D CA -0.633 53.481 54.000 0.191 0.000 0.816 111 D CB 1.232 42.096 40.800 0.106 0.000 1.091 111 D HN -0.211 8.174 8.370 0.090 0.040 0.483 112 E N -1.053 119.286 120.200 0.232 0.000 2.246 112 E HA 0.400 5.127 4.350 0.366 -0.157 0.266 112 E C -2.152 174.426 176.600 -0.035 0.000 0.880 112 E CA -1.571 54.944 56.400 0.193 0.000 0.762 112 E CB 3.601 33.365 29.700 0.108 0.000 1.180 112 E HN -0.767 7.678 8.360 0.141 0.000 0.416 113 L N 7.232 128.280 121.223 -0.292 0.000 2.369 113 L HA 0.193 4.416 4.340 -0.461 -0.160 0.279 113 L C -1.638 175.196 176.870 -0.060 0.000 1.108 113 L CA -0.150 54.414 54.840 -0.458 0.000 0.852 113 L CB 1.116 42.501 42.059 -1.123 0.000 1.169 113 L HN 0.980 9.067 8.230 -0.068 0.103 0.452 114 V N 4.311 124.199 119.914 -0.044 0.000 2.407 114 V HA 0.494 4.772 4.120 0.031 -0.139 0.278 114 V C -1.635 174.497 176.094 0.063 0.000 1.037 114 V CA -2.357 59.955 62.300 0.021 0.000 0.900 114 V CB 1.132 32.955 31.823 0.001 0.000 0.983 114 V HN 1.129 9.264 8.190 -0.092 0.000 0.459 115 Q N 6.513 126.403 119.800 0.151 0.000 2.430 115 Q HA 0.485 5.063 4.340 0.114 -0.170 0.245 115 Q C -0.442 175.679 176.000 0.201 0.000 1.021 115 Q CA -2.008 53.915 55.803 0.199 0.000 0.867 115 Q CB 0.799 29.747 28.738 0.351 0.000 1.210 115 Q HN 0.560 8.928 8.270 0.164 0.000 0.487 116 T N 9.189 123.798 114.554 0.091 0.000 3.005 116 T HA 0.262 4.779 4.350 0.060 -0.131 0.323 116 T C -0.854 173.849 174.700 0.005 0.000 1.131 116 T CA 0.718 62.848 62.100 0.051 0.000 0.977 116 T CB -0.285 68.597 68.868 0.023 0.000 1.055 116 T HN 0.789 8.965 8.240 0.061 0.100 0.562 117 Y N 8.842 129.066 120.300 -0.127 0.000 2.425 117 Y HA 0.038 4.547 4.550 -0.067 0.000 0.347 117 Y C -1.215 174.662 175.900 -0.037 0.000 0.976 117 Y CA -0.054 57.954 58.100 -0.153 0.000 1.190 117 Y CB 0.664 38.858 38.460 -0.444 0.000 1.136 117 Y HN 1.063 9.430 8.280 0.145 0.000 0.517 118 V N 6.450 126.463 119.914 0.165 0.000 2.318 118 V HA 0.121 4.542 4.120 0.206 -0.178 0.271 118 V C -1.815 174.471 176.094 0.321 0.000 1.030 118 V CA -1.067 61.352 62.300 0.197 0.000 0.844 118 V CB 0.018 31.893 31.823 0.087 0.000 1.015 118 V HN 0.898 9.123 8.190 0.058 0.000 0.460 119 Y N 8.258 128.710 120.300 0.254 0.000 2.331 119 Y HA 0.249 4.847 4.550 0.079 0.000 0.334 119 Y C -0.557 175.372 175.900 0.048 0.000 0.960 119 Y CA -1.730 56.445 58.100 0.126 0.000 1.130 119 Y CB 3.379 41.864 38.460 0.042 0.000 1.164 119 Y HN 0.330 8.897 8.280 0.479 0.000 0.458 120 E N 7.628 127.557 120.200 -0.452 0.000 2.476 120 E HA -0.459 3.699 4.350 -0.320 0.000 0.251 120 E C 0.008 176.526 176.600 -0.137 0.000 1.130 120 E CA 0.764 56.954 56.400 -0.351 0.000 0.736 120 E CB -2.427 26.992 29.700 -0.467 0.000 1.298 120 E HN 1.347 9.345 8.360 -0.603 0.000 0.400 121 G N -4.673 104.088 108.800 -0.065 0.000 2.220 121 G HA2 -0.443 3.515 3.960 -0.004 0.000 0.269 121 G HA3 -0.443 3.503 3.960 -0.025 0.000 0.269 121 G C -0.547 174.370 174.900 0.027 0.000 0.977 121 G CA 0.249 45.341 45.100 -0.014 0.000 0.634 121 G HN 0.311 8.563 8.290 -0.064 0.000 0.539 122 V N 2.721 122.674 119.914 0.065 0.000 2.334 122 V HA -0.034 4.133 4.120 0.078 0.000 0.267 122 V C -1.511 174.691 176.094 0.180 0.000 1.040 122 V CA -0.642 61.728 62.300 0.116 0.000 0.866 122 V CB 0.183 32.084 31.823 0.130 0.000 1.019 122 V HN -0.320 7.695 8.190 0.041 0.200 0.468 123 E N 9.755 130.020 120.200 0.108 0.000 2.152 123 E HA 0.127 4.695 4.350 0.096 -0.161 0.285 123 E C -1.478 175.146 176.600 0.039 0.000 1.043 123 E CA -0.963 55.483 56.400 0.078 0.000 0.839 123 E CB 1.073 30.802 29.700 0.048 0.000 1.069 123 E HN 0.331 8.737 8.360 0.078 0.000 0.399 124 A N 7.500 130.293 122.820 -0.045 0.000 2.303 124 A HA 0.568 5.060 4.320 -0.024 -0.186 0.320 124 A C -1.625 175.919 177.584 -0.066 0.000 1.192 124 A CA -1.810 50.163 52.037 -0.107 0.000 0.821 124 A CB 3.071 21.854 19.000 -0.362 0.000 1.188 124 A HN 0.976 8.979 8.150 -0.057 0.112 0.492 125 K N 5.745 126.125 120.400 -0.034 0.000 2.389 125 K HA 0.546 5.074 4.320 0.006 -0.205 0.261 125 K C -0.587 175.946 176.600 -0.112 0.000 1.014 125 K CA -1.597 54.669 56.287 -0.035 0.000 0.920 125 K CB 1.444 33.927 32.500 -0.028 0.000 1.149 125 K HN 0.552 8.786 8.250 -0.027 0.000 0.444 126 R N 5.615 126.026 120.500 -0.148 0.000 2.216 126 R HA 0.151 4.359 4.340 -0.440 -0.132 0.332 126 R C -1.025 174.963 176.300 -0.519 0.000 1.056 126 R CA 0.011 55.873 56.100 -0.398 0.000 0.901 126 R CB 0.747 30.779 30.300 -0.447 0.000 1.039 126 R HN -0.090 8.164 8.270 -0.026 0.000 0.456 127 I N 4.510 124.734 120.570 -0.577 0.000 2.382 127 I HA 0.485 4.732 4.170 -0.168 -0.177 0.286 127 I C -1.571 174.319 176.117 -0.378 0.000 1.002 127 I CA -1.030 60.075 61.300 -0.324 0.000 1.135 127 I CB 1.671 39.582 38.000 -0.148 0.000 1.288 127 I HN 0.595 8.485 8.210 -0.534 0.000 0.448 128 F N 7.467 127.417 119.950 0.001 0.000 2.427 128 F HA 0.505 5.230 4.527 0.098 -0.140 0.348 128 F C -0.990 174.953 175.800 0.239 0.000 1.125 128 F CA -1.890 56.169 58.000 0.098 0.000 0.989 128 F CB 2.048 41.107 39.000 0.098 0.000 1.165 128 F HN 1.076 9.356 8.300 0.148 0.109 0.442 129 K N 3.612 124.231 120.400 0.365 0.000 2.154 129 K HA 0.288 4.971 4.320 0.378 -0.136 0.264 129 K C -0.005 176.820 176.600 0.375 0.000 1.008 129 K CA -1.168 55.325 56.287 0.343 0.000 0.937 129 K CB 2.204 34.808 32.500 0.173 0.000 1.002 129 K HN 0.258 8.684 8.250 0.294 0.000 0.469 130 K N 4.844 125.361 120.400 0.196 0.000 2.315 130 K HA -0.179 3.788 4.320 -0.587 0.000 0.281 130 K C -0.946 175.574 176.600 -0.133 0.000 1.086 130 K CA 0.872 57.019 56.287 -0.233 0.000 1.042 130 K CB -1.027 31.264 32.500 -0.349 0.000 0.949 130 K HN -0.276 8.122 8.250 0.247 0.000 0.450 131 D N 0.000 120.331 120.400 -0.114 0.000 6.856 131 D HA 0.000 4.598 4.640 -0.071 0.000 0.175 131 D CA 0.000 53.974 54.000 -0.043 0.000 0.868 131 D CB 0.000 40.813 40.800 0.021 0.000 0.688 131 D HN 0.000 8.279 8.370 -0.151 0.000 0.683