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 1kgl_1_A DATA FIRST_RESID 0 DATA SEQUENCE MPVDFNGYWK MLSNENFEEY LRALDVNVAL RKIANLLKPD KEIVQDGDHM DATA SEQUENCE IIRTLSTFRN YIMDFQVGKE FEEDLTGIDD RKCMTTVSWD GDKLQCVQKG DATA SEQUENCE EKEGRGWTQW IEGDELHLEM RAEGVTCKQV FKKVH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 M HA 0.000 4.351 4.480 -0.214 0.000 0.227 0 M C 0.000 176.056 176.300 -0.406 0.000 1.140 0 M CA 0.000 55.166 55.300 -0.224 0.000 0.988 0 M CB 0.000 32.507 32.600 -0.155 0.000 1.302 1 P HA 0.088 3.557 4.420 -1.863 -0.166 0.269 1 P C -0.261 176.518 177.300 -0.869 0.000 1.252 1 P CA -0.635 61.644 63.100 -1.367 0.000 0.780 1 P CB -0.214 30.476 31.700 -1.684 0.000 0.829 2 V N 1.010 120.494 119.914 -0.717 0.000 2.740 2 V HA -0.047 3.914 4.120 -0.264 0.000 0.303 2 V C -0.310 175.627 176.094 -0.262 0.000 1.054 2 V CA -0.530 61.562 62.300 -0.348 0.000 1.106 2 V CB 0.661 32.325 31.823 -0.265 0.000 0.957 2 V HN -0.208 7.494 8.190 -0.813 0.000 0.486 3 D N 3.647 123.970 120.400 -0.128 0.000 2.383 3 D HA -0.063 4.621 4.640 0.074 0.000 0.245 3 D C -0.730 175.658 176.300 0.146 0.000 1.263 3 D CA -0.129 53.885 54.000 0.022 0.000 0.936 3 D CB -0.704 40.115 40.800 0.031 0.000 1.053 3 D HN 0.115 8.416 8.370 -0.115 0.000 0.507 4 F N 3.360 123.493 119.950 0.304 0.000 2.802 4 F HA -0.153 4.707 4.527 0.556 0.000 0.300 4 F C -0.055 176.001 175.800 0.428 0.000 1.168 4 F CA 0.301 58.524 58.000 0.372 0.000 1.433 4 F CB -0.259 38.839 39.000 0.164 0.000 1.115 4 F HN -0.575 7.855 8.300 0.216 0.000 0.582 5 N N 1.391 120.326 118.700 0.393 0.000 2.411 5 N HA -0.177 4.920 4.740 0.237 -0.215 0.282 5 N C 0.211 175.824 175.510 0.171 0.000 1.322 5 N CA 1.594 54.789 53.050 0.243 0.000 0.943 5 N CB -0.671 37.895 38.487 0.133 0.000 1.266 5 N HN -0.932 7.748 8.380 0.321 -0.108 0.486 6 G N 2.966 111.878 108.800 0.187 0.000 2.324 6 G HA2 0.001 3.993 3.960 -0.006 0.000 0.293 6 G HA3 0.001 3.843 3.960 -0.262 -0.039 0.293 6 G C -3.895 171.042 174.900 0.061 0.000 1.297 6 G CA 0.583 45.677 45.100 -0.010 0.000 0.853 6 G HN 0.394 8.853 8.290 0.282 0.000 0.535 7 Y N 1.034 121.218 120.300 -0.194 0.000 2.334 7 Y HA 0.494 5.240 4.550 0.105 -0.133 0.336 7 Y C -2.159 173.686 175.900 -0.091 0.000 0.960 7 Y CA -1.390 56.693 58.100 -0.029 0.000 1.164 7 Y CB 2.699 41.182 38.460 0.039 0.000 1.155 7 Y HN 0.046 8.123 8.280 -0.023 0.188 0.478 8 W N 7.371 128.584 121.300 -0.146 0.000 2.362 8 W HA 0.488 5.295 4.660 0.079 -0.100 0.316 8 W C -1.470 175.053 176.519 0.006 0.000 1.024 8 W CA -2.318 55.011 57.345 -0.028 0.000 1.270 8 W CB 1.288 30.708 29.460 -0.067 0.000 1.273 8 W HN 1.164 9.286 8.180 0.095 0.115 0.424 9 K N 3.070 123.638 120.400 0.280 0.000 2.143 9 K HA 0.547 5.140 4.320 0.190 -0.160 0.272 9 K C -0.498 176.224 176.600 0.203 0.000 1.001 9 K CA -1.492 54.930 56.287 0.225 0.000 0.915 9 K CB 1.957 34.564 32.500 0.179 0.000 1.047 9 K HN 1.050 9.368 8.250 0.278 0.099 0.458 10 M N 6.438 126.081 119.600 0.071 0.000 2.268 10 M HA -0.169 4.106 4.480 -0.600 -0.155 0.349 10 M C -0.023 176.158 176.300 -0.199 0.000 1.485 10 M CA 1.519 56.638 55.300 -0.302 0.000 1.094 10 M CB 0.340 32.657 32.600 -0.472 0.000 1.843 10 M HN 0.187 8.549 8.290 0.120 0.000 0.460 11 L N 7.616 128.706 121.223 -0.221 0.000 2.102 11 L HA -0.045 4.237 4.340 -0.097 0.000 0.202 11 L C 0.525 177.277 176.870 -0.196 0.000 1.076 11 L CA 1.417 56.165 54.840 -0.153 0.000 0.761 11 L CB 0.604 42.602 42.059 -0.101 0.000 0.921 11 L HN 0.921 8.837 8.230 -0.328 0.117 0.444 12 S N -3.858 111.669 115.700 -0.289 0.000 2.570 12 S HA 0.165 4.507 4.470 -0.214 0.000 0.270 12 S C -2.413 171.980 174.600 -0.345 0.000 1.149 12 S CA -0.699 57.346 58.200 -0.259 0.000 0.837 12 S CB 3.365 66.451 63.200 -0.189 0.000 1.124 12 S HN -0.730 7.350 8.310 -0.383 0.000 0.465 13 N N 1.967 120.505 118.700 -0.269 0.000 2.504 13 N HA 0.222 4.739 4.740 -0.373 0.000 0.280 13 N C -1.393 174.018 175.510 -0.164 0.000 1.052 13 N CA -0.081 52.797 53.050 -0.286 0.000 0.887 13 N CB 1.890 40.200 38.487 -0.296 0.000 1.323 13 N HN 0.337 8.598 8.380 -0.199 0.000 0.509 14 E N 5.690 125.802 120.200 -0.147 0.000 2.191 14 E HA 0.269 4.591 4.350 -0.047 0.000 0.263 14 E C -0.877 175.715 176.600 -0.013 0.000 0.881 14 E CA -1.174 55.185 56.400 -0.069 0.000 0.757 14 E CB 2.505 32.158 29.700 -0.079 0.000 1.147 14 E HN 0.592 8.828 8.360 -0.207 0.000 0.414 15 N N 4.780 123.502 118.700 0.038 0.000 2.776 15 N HA -0.313 4.474 4.740 0.078 0.000 0.249 15 N C -1.104 174.520 175.510 0.188 0.000 1.111 15 N CA 1.083 54.185 53.050 0.087 0.000 0.711 15 N CB -0.773 37.754 38.487 0.068 0.000 1.065 15 N HN 0.870 9.264 8.380 0.024 0.000 0.556 16 F N -0.441 119.509 119.950 -0.001 0.000 2.187 16 F HA -0.182 4.391 4.527 0.076 0.000 0.295 16 F C 0.922 176.773 175.800 0.085 0.000 1.091 16 F CA 1.840 59.864 58.000 0.039 0.000 1.308 16 F CB 0.394 39.378 39.000 -0.026 0.000 1.030 16 F HN -0.070 8.361 8.300 0.218 0.000 0.487 17 E N -1.605 118.645 120.200 0.084 0.000 2.085 17 E HA -0.544 3.735 4.350 -0.118 0.000 0.194 17 E C 1.882 178.472 176.600 -0.017 0.000 0.994 17 E CA 3.942 60.326 56.400 -0.027 0.000 0.801 17 E CB -0.572 29.122 29.700 -0.010 0.000 0.743 17 E HN 0.107 8.559 8.360 0.153 0.000 0.453 18 E N -0.597 119.627 120.200 0.040 0.000 2.072 18 E HA -0.291 4.061 4.350 0.003 0.000 0.191 18 E C 2.119 178.752 176.600 0.056 0.000 0.985 18 E CA 2.561 58.984 56.400 0.039 0.000 0.801 18 E CB -0.275 29.458 29.700 0.055 0.000 0.750 18 E HN -0.198 8.206 8.360 0.074 0.000 0.452 19 Y N 0.645 120.941 120.300 -0.008 0.000 2.128 19 Y HA -0.416 4.139 4.550 0.007 0.000 0.284 19 Y C 1.889 177.733 175.900 -0.092 0.000 1.154 19 Y CA 3.434 61.527 58.100 -0.011 0.000 1.149 19 Y CB -0.013 38.498 38.460 0.084 0.000 0.976 19 Y HN -0.736 7.688 8.280 0.241 0.000 0.505 20 L N -3.264 117.818 121.223 -0.234 0.000 2.093 20 L HA -0.450 3.619 4.340 -0.452 0.000 0.208 20 L C 2.205 178.934 176.870 -0.234 0.000 1.085 20 L CA 2.652 57.289 54.840 -0.337 0.000 0.755 20 L CB -0.478 41.353 42.059 -0.379 0.000 0.904 20 L HN 0.170 8.350 8.230 -0.083 0.000 0.435 21 R N 0.270 120.676 120.500 -0.156 0.000 2.103 21 R HA -0.374 3.901 4.340 -0.107 0.000 0.242 21 R C 2.665 178.897 176.300 -0.114 0.000 1.142 21 R CA 3.259 59.291 56.100 -0.112 0.000 0.960 21 R CB -0.335 29.923 30.300 -0.071 0.000 0.858 21 R HN 0.061 8.251 8.270 -0.134 0.000 0.439 22 A N -1.515 121.230 122.820 -0.124 0.000 2.076 22 A HA -0.171 4.096 4.320 -0.088 0.000 0.220 22 A C 1.312 178.791 177.584 -0.175 0.000 1.160 22 A CA 2.594 54.554 52.037 -0.129 0.000 0.653 22 A CB -0.690 18.246 19.000 -0.106 0.000 0.801 22 A HN -0.044 8.029 8.150 -0.129 0.000 0.455 23 L N -5.166 115.908 121.223 -0.249 0.000 2.591 23 L HA -0.090 4.139 4.340 -0.185 0.000 0.228 23 L C -0.485 176.297 176.870 -0.145 0.000 1.133 23 L CA -0.424 54.285 54.840 -0.219 0.000 0.880 23 L CB -0.743 41.131 42.059 -0.307 0.000 1.033 23 L HN -0.660 7.228 8.230 -0.276 0.176 0.450 24 D N -2.809 117.518 120.400 -0.122 0.000 2.716 24 D HA -0.363 4.227 4.640 -0.083 0.000 0.239 24 D C -1.182 175.063 176.300 -0.091 0.000 1.125 24 D CA 1.246 55.192 54.000 -0.090 0.000 0.681 24 D CB -1.440 39.319 40.800 -0.068 0.000 1.070 24 D HN -0.389 7.709 8.370 -0.131 0.194 0.432 25 V N -0.740 119.106 119.914 -0.112 0.000 2.644 25 V HA 0.091 4.158 4.120 -0.088 0.000 0.295 25 V C -0.163 175.881 176.094 -0.084 0.000 1.053 25 V CA -0.630 61.606 62.300 -0.106 0.000 0.987 25 V CB 1.688 33.421 31.823 -0.150 0.000 1.006 25 V HN -0.152 7.955 8.190 -0.138 0.000 0.472 26 N N 5.470 124.131 118.700 -0.065 0.000 2.416 26 N HA -0.193 4.519 4.740 -0.047 0.000 0.246 26 N C 0.671 176.144 175.510 -0.061 0.000 1.260 26 N CA 0.487 53.506 53.050 -0.051 0.000 0.897 26 N CB 0.217 38.685 38.487 -0.032 0.000 1.110 26 N HN 0.140 8.484 8.380 -0.061 0.000 0.439 27 V N 1.199 121.084 119.914 -0.050 0.000 2.343 27 V HA -0.440 3.643 4.120 -0.061 0.000 0.247 27 V C 1.782 177.843 176.094 -0.056 0.000 1.051 27 V CA 3.328 65.597 62.300 -0.051 0.000 1.036 27 V CB -0.869 30.931 31.823 -0.038 0.000 0.654 27 V HN 0.343 8.509 8.190 -0.040 0.000 0.451 28 A N 0.270 123.063 122.820 -0.045 0.000 1.873 28 A HA -0.298 3.992 4.320 -0.050 0.000 0.218 28 A C 2.238 179.770 177.584 -0.087 0.000 1.193 28 A CA 3.100 55.107 52.037 -0.049 0.000 0.629 28 A CB -0.980 18.007 19.000 -0.021 0.000 0.826 28 A HN -0.327 7.801 8.150 -0.036 0.000 0.447 29 L N -1.934 119.238 121.223 -0.086 0.000 2.083 29 L HA -0.418 3.798 4.340 -0.206 0.000 0.209 29 L C 2.174 178.939 176.870 -0.174 0.000 1.083 29 L CA 2.902 57.661 54.840 -0.136 0.000 0.752 29 L CB -0.100 41.917 42.059 -0.069 0.000 0.899 29 L HN 0.101 8.679 8.230 -0.054 -0.380 0.433 30 R N -1.017 119.392 120.500 -0.152 0.000 2.094 30 R HA -0.477 3.724 4.340 -0.232 0.000 0.239 30 R C 2.551 178.780 176.300 -0.117 0.000 1.137 30 R CA 3.996 59.999 56.100 -0.161 0.000 0.943 30 R CB -0.304 29.921 30.300 -0.126 0.000 0.850 30 R HN -0.261 7.937 8.270 -0.119 0.000 0.433 31 K N -1.608 118.736 120.400 -0.094 0.000 2.057 31 K HA -0.207 4.082 4.320 -0.050 0.000 0.206 31 K C 2.584 179.128 176.600 -0.093 0.000 1.050 31 K CA 2.172 58.416 56.287 -0.072 0.000 0.935 31 K CB -0.327 32.139 32.500 -0.058 0.000 0.715 31 K HN -0.382 7.811 8.250 -0.095 0.000 0.439 32 I N -0.440 120.037 120.570 -0.154 0.000 2.099 32 I HA -0.519 3.542 4.170 -0.181 0.000 0.239 32 I C 1.742 177.734 176.117 -0.208 0.000 1.066 32 I CA 4.023 65.179 61.300 -0.241 0.000 1.324 32 I CB -0.297 37.436 38.000 -0.445 0.000 1.037 32 I HN 0.184 8.300 8.210 -0.157 0.000 0.401 33 A N -2.780 119.925 122.820 -0.190 0.000 1.969 33 A HA -0.320 3.988 4.320 -0.021 0.000 0.218 33 A C 0.890 178.603 177.584 0.215 0.000 1.169 33 A CA 2.694 54.723 52.037 -0.012 0.000 0.635 33 A CB -0.496 18.465 19.000 -0.065 0.000 0.810 33 A HN 0.130 8.146 8.150 -0.223 0.000 0.445 34 N N -3.344 115.448 118.700 0.153 0.000 2.216 34 N HA -0.193 4.759 4.740 0.353 0.000 0.183 34 N C 1.732 177.274 175.510 0.053 0.000 1.017 34 N CA 2.143 55.306 53.050 0.188 0.000 0.861 34 N CB 0.270 38.833 38.487 0.125 0.000 0.986 34 N HN -0.648 7.739 8.380 0.012 0.000 0.428 35 L N -2.619 118.606 121.223 0.004 0.000 2.141 35 L HA -0.250 4.079 4.340 -0.019 0.000 0.209 35 L C 0.744 177.601 176.870 -0.022 0.000 1.094 35 L CA 1.531 56.359 54.840 -0.020 0.000 0.763 35 L CB 0.340 42.378 42.059 -0.034 0.000 0.908 35 L HN -0.681 7.542 8.230 -0.011 0.000 0.437 36 L N -1.834 119.378 121.223 -0.017 0.000 2.410 36 L HA -0.123 4.215 4.340 -0.004 0.000 0.273 36 L C -0.655 176.203 176.870 -0.020 0.000 1.144 36 L CA 0.090 54.926 54.840 -0.006 0.000 0.863 36 L CB -0.108 41.955 42.059 0.006 0.000 1.140 36 L HN -0.697 7.523 8.230 -0.017 0.000 0.463 37 K N 4.274 124.659 120.400 -0.024 0.000 2.296 37 K HA 0.396 4.644 4.320 -0.119 0.000 0.257 37 K C -1.632 174.968 176.600 0.001 0.000 1.088 37 K CA -2.721 53.531 56.287 -0.057 0.000 0.980 37 K CB -0.661 31.799 32.500 -0.066 0.000 1.430 37 K HN 0.112 8.358 8.250 -0.008 0.000 0.441 38 P HA 0.137 4.726 4.420 0.082 -0.120 0.274 38 P C -1.622 175.778 177.300 0.166 0.000 1.246 38 P CA -0.871 62.294 63.100 0.108 0.000 0.795 38 P CB 1.055 32.829 31.700 0.123 0.000 1.006 39 D N 0.248 120.676 120.400 0.047 0.000 2.280 39 D HA 0.348 5.142 4.640 0.026 -0.139 0.236 39 D C -0.600 175.527 176.300 -0.288 0.000 1.082 39 D CA -1.022 52.906 54.000 -0.121 0.000 0.834 39 D CB 1.609 42.213 40.800 -0.327 0.000 1.100 39 D HN 0.040 8.429 8.370 0.032 0.000 0.486 40 K N 4.648 124.820 120.400 -0.380 0.000 2.273 40 K HA 0.318 4.626 4.320 -0.400 -0.227 0.287 40 K C -0.863 175.565 176.600 -0.287 0.000 1.089 40 K CA -0.514 55.492 56.287 -0.469 0.000 0.909 40 K CB 0.959 32.926 32.500 -0.887 0.000 1.123 40 K HN 0.762 8.866 8.250 -0.243 0.000 0.473 41 E N 8.482 128.539 120.200 -0.239 0.000 2.089 41 E HA 0.425 5.004 4.350 0.072 -0.186 0.284 41 E C -1.297 175.292 176.600 -0.019 0.000 1.023 41 E CA -0.956 55.427 56.400 -0.029 0.000 0.819 41 E CB 1.493 31.243 29.700 0.083 0.000 1.076 41 E HN 0.356 8.570 8.360 -0.243 0.000 0.396 42 I N 7.816 128.438 120.570 0.086 0.000 2.354 42 I HA 0.510 4.800 4.170 -0.123 -0.194 0.292 42 I C -1.327 174.836 176.117 0.077 0.000 0.989 42 I CA -1.078 60.225 61.300 0.005 0.000 1.188 42 I CB 2.091 40.055 38.000 -0.059 0.000 1.342 42 I HN 0.984 9.352 8.210 0.263 0.000 0.457 43 V N 7.475 127.378 119.914 -0.019 0.000 2.334 43 V HA 0.369 4.686 4.120 0.064 -0.159 0.281 43 V C -1.606 174.464 176.094 -0.040 0.000 1.016 43 V CA -2.042 60.257 62.300 -0.002 0.000 0.832 43 V CB 0.282 32.089 31.823 -0.028 0.000 0.999 43 V HN 0.684 8.808 8.190 -0.110 0.000 0.439 44 Q N 7.957 127.798 119.800 0.069 0.000 2.325 44 Q HA 0.275 4.760 4.340 0.037 -0.123 0.262 44 Q C -1.163 174.900 176.000 0.106 0.000 0.968 44 Q CA -1.380 54.492 55.803 0.115 0.000 0.877 44 Q CB 1.666 30.581 28.738 0.295 0.000 1.253 44 Q HN 0.383 9.092 8.270 0.108 -0.375 0.448 45 D N 8.110 128.568 120.400 0.096 0.000 2.441 45 D HA 0.278 4.986 4.640 0.112 0.000 0.287 45 D C -0.027 176.372 176.300 0.166 0.000 1.198 45 D CA -0.744 53.334 54.000 0.130 0.000 0.894 45 D CB 1.374 42.268 40.800 0.157 0.000 1.070 45 D HN 0.799 9.087 8.370 0.040 0.106 0.499 46 G N 6.561 115.464 108.800 0.170 0.000 2.889 46 G HA2 -0.578 3.452 3.960 0.116 0.000 0.308 46 G HA3 -0.578 3.465 3.960 0.138 0.000 0.308 46 G C 0.008 175.112 174.900 0.339 0.000 1.248 46 G CA 1.726 46.934 45.100 0.179 0.000 0.982 46 G HN 0.649 9.398 8.290 0.168 -0.358 0.571 47 D N 4.786 125.369 120.400 0.305 0.000 2.271 47 D HA -0.096 4.861 4.640 0.529 0.000 0.206 47 D C -0.933 175.521 176.300 0.257 0.000 0.967 47 D CA 1.057 55.270 54.000 0.355 0.000 0.867 47 D CB 0.282 41.255 40.800 0.289 0.000 0.960 47 D HN -0.091 8.413 8.370 0.223 0.000 0.509 48 H N 2.699 121.829 119.070 0.100 0.000 2.803 48 H HA 0.108 4.787 4.556 -0.036 -0.145 0.330 48 H C -1.829 173.452 175.328 -0.079 0.000 1.057 48 H CA 0.884 56.928 56.048 -0.008 0.000 1.458 48 H CB 0.575 30.329 29.762 -0.012 0.000 1.470 48 H HN -0.494 7.947 8.280 0.269 0.000 0.560 49 M N 7.233 126.336 119.600 -0.829 0.000 2.322 49 M HA 0.665 5.027 4.480 -0.539 -0.206 0.286 49 M C -2.430 173.277 176.300 -0.988 0.000 1.111 49 M CA -0.600 54.214 55.300 -0.810 0.000 0.941 49 M CB 4.543 36.707 32.600 -0.726 0.000 1.671 49 M HN 0.996 8.815 8.290 -0.786 0.000 0.470 50 I N 5.497 125.683 120.570 -0.640 0.000 2.390 50 I HA 0.459 4.500 4.170 -0.507 -0.175 0.283 50 I C -1.356 174.549 176.117 -0.354 0.000 1.016 50 I CA -0.926 60.099 61.300 -0.457 0.000 1.151 50 I CB 1.485 39.316 38.000 -0.282 0.000 1.293 50 I HN 0.881 8.798 8.210 -0.489 0.000 0.458 51 I N 8.634 128.986 120.570 -0.363 0.000 2.307 51 I HA 0.262 4.362 4.170 -0.296 -0.107 0.289 51 I C -1.235 174.737 176.117 -0.241 0.000 1.021 51 I CA -0.784 60.333 61.300 -0.305 0.000 1.224 51 I CB 0.557 38.359 38.000 -0.331 0.000 1.376 51 I HN 1.046 8.907 8.210 -0.412 0.102 0.470 52 R N 8.550 128.932 120.500 -0.196 0.000 2.215 52 R HA 0.366 4.625 4.340 -0.136 0.000 0.337 52 R C -0.759 175.454 176.300 -0.144 0.000 1.010 52 R CA -1.371 54.646 56.100 -0.139 0.000 0.871 52 R CB 0.463 30.717 30.300 -0.077 0.000 1.134 52 R HN 1.005 9.059 8.270 -0.188 0.104 0.477 53 T N 7.960 122.460 114.554 -0.089 0.000 2.863 53 T HA 0.085 4.342 4.350 -0.155 0.000 0.299 53 T C -1.119 173.596 174.700 0.025 0.000 0.973 53 T CA 1.238 63.307 62.100 -0.052 0.000 0.994 53 T CB -0.529 68.360 68.868 0.035 0.000 0.961 53 T HN 0.916 9.009 8.240 -0.059 0.111 0.552 54 L N 9.228 130.447 121.223 -0.006 0.000 2.275 54 L HA 0.424 4.951 4.340 0.059 -0.152 0.288 54 L C -1.035 175.879 176.870 0.074 0.000 1.046 54 L CA -0.671 54.193 54.840 0.040 0.000 0.805 54 L CB 0.825 42.904 42.059 0.033 0.000 1.193 54 L HN 0.915 8.996 8.230 -0.078 0.102 0.426 55 S N 2.599 118.360 115.700 0.102 0.000 2.579 55 S HA 0.334 4.867 4.470 0.105 0.000 0.272 55 S C -0.699 173.977 174.600 0.127 0.000 1.141 55 S CA -2.142 56.130 58.200 0.119 0.000 0.843 55 S CB 2.370 65.657 63.200 0.144 0.000 1.122 55 S HN 0.233 8.924 8.310 0.099 -0.321 0.468 56 T N -0.370 114.261 114.554 0.128 0.000 2.833 56 T HA -0.142 4.263 4.350 0.093 0.000 0.269 56 T C 0.406 175.202 174.700 0.161 0.000 1.054 56 T CA 2.140 64.313 62.100 0.123 0.000 1.135 56 T CB 0.084 69.017 68.868 0.107 0.000 0.869 56 T HN 0.235 8.550 8.240 0.124 0.000 0.466 57 F N 2.985 122.959 119.950 0.041 0.000 2.118 57 F HA -0.178 4.368 4.527 0.032 0.000 0.293 57 F C -0.120 175.706 175.800 0.044 0.000 1.102 57 F CA 1.773 59.796 58.000 0.038 0.000 1.247 57 F CB 1.082 40.104 39.000 0.037 0.000 1.017 57 F HN -0.781 7.658 8.300 0.298 0.040 0.475 58 R N -1.240 119.409 120.500 0.248 0.000 2.535 58 R HA 0.020 4.390 4.340 0.050 0.000 0.274 58 R C -2.082 174.317 176.300 0.166 0.000 1.090 58 R CA -0.776 55.410 56.100 0.143 0.000 0.930 58 R CB 1.821 32.219 30.300 0.164 0.000 1.223 58 R HN -0.592 7.873 8.270 0.324 0.000 0.441 59 N N 4.351 123.125 118.700 0.123 0.000 2.419 59 N HA 0.150 5.133 4.740 0.127 -0.167 0.264 59 N C -1.005 174.600 175.510 0.159 0.000 1.031 59 N CA -0.155 52.967 53.050 0.119 0.000 0.951 59 N CB 0.643 39.173 38.487 0.071 0.000 1.101 59 N HN 0.143 8.576 8.380 0.088 0.000 0.488 60 Y N 7.355 127.672 120.300 0.029 0.000 2.417 60 Y HA 0.264 4.838 4.550 0.041 0.000 0.336 60 Y C -2.340 173.559 175.900 -0.002 0.000 0.961 60 Y CA -0.786 57.331 58.100 0.028 0.000 1.215 60 Y CB 1.264 39.750 38.460 0.043 0.000 1.120 60 Y HN 0.777 9.081 8.280 0.209 0.101 0.499 61 I N 9.218 129.591 120.570 -0.329 0.000 2.339 61 I HA 0.391 4.610 4.170 -0.242 -0.194 0.290 61 I C -0.679 175.211 176.117 -0.378 0.000 0.994 61 I CA -1.439 59.692 61.300 -0.282 0.000 1.191 61 I CB 1.007 38.921 38.000 -0.143 0.000 1.343 61 I HN 0.427 8.499 8.210 -0.230 0.000 0.458 62 M N 8.936 128.357 119.600 -0.298 0.000 2.066 62 M HA 0.223 4.671 4.480 -0.054 0.000 0.340 62 M C -1.787 174.427 176.300 -0.144 0.000 1.053 62 M CA -0.644 54.599 55.300 -0.096 0.000 0.983 62 M CB 2.091 34.767 32.600 0.128 0.000 1.520 62 M HN 0.795 8.809 8.290 -0.273 0.112 0.428 63 D N 5.942 126.260 120.400 -0.137 0.000 2.349 63 D HA 0.533 5.077 4.640 -0.423 -0.158 0.232 63 D C -0.842 175.270 176.300 -0.314 0.000 1.071 63 D CA -1.183 52.661 54.000 -0.260 0.000 0.832 63 D CB 1.789 42.519 40.800 -0.116 0.000 1.086 63 D HN 0.194 8.539 8.370 -0.043 0.000 0.504 64 F N 1.790 121.511 119.950 -0.381 0.000 2.693 64 F HA 0.463 4.651 4.527 -0.565 0.000 0.309 64 F C -2.523 173.192 175.800 -0.142 0.000 1.129 64 F CA -1.472 56.220 58.000 -0.513 0.000 0.948 64 F CB 1.839 40.245 39.000 -0.989 0.000 1.315 64 F HN 0.592 8.360 8.300 -0.887 0.000 0.447 65 Q N 0.832 120.739 119.800 0.178 0.000 2.278 65 Q HA 0.251 4.883 4.340 0.235 -0.151 0.257 65 Q C -0.049 176.121 176.000 0.283 0.000 0.928 65 Q CA -1.036 54.907 55.803 0.233 0.000 0.932 65 Q CB 1.461 30.302 28.738 0.173 0.000 1.221 65 Q HN 0.308 8.629 8.270 0.086 0.000 0.434 66 V N 4.096 124.180 119.914 0.284 0.000 2.529 66 V HA -0.593 3.730 4.120 0.165 -0.104 0.292 66 V C 0.651 176.843 176.094 0.163 0.000 1.028 66 V CA 2.194 64.612 62.300 0.196 0.000 1.074 66 V CB -0.644 31.237 31.823 0.095 0.000 0.958 66 V HN 0.599 8.830 8.190 0.265 0.117 0.481 67 G N 7.767 116.634 108.800 0.111 0.000 2.493 67 G HA2 -0.335 3.673 3.960 0.081 0.000 0.206 67 G HA3 -0.335 3.690 3.960 0.109 0.000 0.206 67 G C -1.288 173.666 174.900 0.090 0.000 1.109 67 G CA -0.234 44.924 45.100 0.098 0.000 0.689 67 G HN 0.937 9.268 8.290 0.069 0.000 0.516 68 K N 3.725 124.199 120.400 0.124 0.000 2.249 68 K HA 0.097 4.482 4.320 0.108 0.000 0.280 68 K C -0.640 176.070 176.600 0.183 0.000 1.033 68 K CA -1.274 55.098 56.287 0.142 0.000 0.946 68 K CB 1.095 33.689 32.500 0.156 0.000 1.005 68 K HN -0.417 7.848 8.250 0.144 0.072 0.469 69 E N 7.976 128.252 120.200 0.126 0.000 2.052 69 E HA 0.001 4.580 4.350 0.050 -0.199 0.283 69 E C -0.821 175.863 176.600 0.140 0.000 1.071 69 E CA -0.473 55.978 56.400 0.084 0.000 0.851 69 E CB 0.050 29.761 29.700 0.018 0.000 1.066 69 E HN 0.316 8.736 8.360 0.100 0.000 0.396 70 F N 3.835 123.787 119.950 0.005 0.000 2.523 70 F HA 0.461 5.009 4.527 0.035 0.000 0.329 70 F C -1.445 174.372 175.800 0.029 0.000 1.061 70 F CA -2.762 55.257 58.000 0.032 0.000 0.967 70 F CB 2.898 41.939 39.000 0.067 0.000 1.218 70 F HN 0.481 8.705 8.300 0.044 0.103 0.480 71 E N 1.345 121.592 120.200 0.079 0.000 2.029 71 E HA -0.153 4.141 4.350 -0.093 0.000 0.276 71 E C -0.724 175.879 176.600 0.004 0.000 1.163 71 E CA -0.133 56.264 56.400 -0.005 0.000 0.909 71 E CB -0.933 28.801 29.700 0.055 0.000 1.046 71 E HN 0.283 8.785 8.360 0.238 0.000 0.406 72 E N 5.445 125.531 120.200 -0.191 0.000 2.035 72 E HA 0.161 4.592 4.350 0.135 0.000 0.271 72 E C -1.631 174.990 176.600 0.035 0.000 0.953 72 E CA -2.149 54.215 56.400 -0.059 0.000 0.777 72 E CB 1.381 30.928 29.700 -0.256 0.000 1.104 72 E HN 0.484 8.664 8.360 -0.300 0.000 0.408 73 D N 8.367 128.826 120.400 0.099 0.000 2.336 73 D HA 0.043 4.892 4.640 0.073 -0.164 0.249 73 D C -0.001 176.413 176.300 0.191 0.000 1.213 73 D CA 0.004 54.069 54.000 0.108 0.000 0.870 73 D CB 0.665 41.521 40.800 0.093 0.000 1.076 73 D HN 0.501 8.949 8.370 0.130 0.000 0.483 74 L N 8.937 130.263 121.223 0.173 0.000 2.437 74 L HA 0.082 4.808 4.340 0.459 -0.110 0.243 74 L C -0.659 176.300 176.870 0.147 0.000 1.346 74 L CA -0.490 54.481 54.840 0.219 0.000 1.233 74 L CB -1.728 40.392 42.059 0.102 0.000 1.436 74 L HN 0.387 8.681 8.230 0.107 0.000 0.416 75 T N 3.210 117.912 114.554 0.246 0.000 2.752 75 T HA -0.120 4.292 4.350 0.103 0.000 0.295 75 T C 0.620 175.407 174.700 0.144 0.000 0.923 75 T CA 2.021 64.219 62.100 0.163 0.000 1.112 75 T CB 0.120 69.087 68.868 0.164 0.000 0.884 75 T HN 0.014 8.337 8.240 0.315 0.105 0.525 76 G N 7.154 116.001 108.800 0.077 0.000 2.604 76 G HA2 -0.317 3.704 3.960 0.103 0.000 0.205 76 G HA3 -0.317 3.692 3.960 0.082 0.000 0.205 76 G C -0.304 174.602 174.900 0.009 0.000 1.186 76 G CA 0.248 45.390 45.100 0.069 0.000 0.753 76 G HN 0.282 8.608 8.290 0.060 0.000 0.526 77 I N 3.313 123.839 120.570 -0.072 0.000 2.130 77 I HA -0.290 3.814 4.170 -0.110 0.000 0.234 77 I C -0.516 175.547 176.117 -0.091 0.000 1.067 77 I CA 2.364 63.598 61.300 -0.110 0.000 1.339 77 I CB 0.490 38.392 38.000 -0.164 0.000 1.073 77 I HN -0.480 7.600 8.210 -0.089 0.076 0.405 78 D N -5.987 114.372 120.400 -0.068 0.000 2.510 78 D HA 0.029 4.632 4.640 -0.061 0.000 0.234 78 D C -0.278 176.009 176.300 -0.022 0.000 1.178 78 D CA -1.070 52.896 54.000 -0.057 0.000 0.816 78 D CB 2.072 42.822 40.800 -0.084 0.000 1.143 78 D HN -0.675 7.661 8.370 -0.056 0.000 0.526 79 D N 0.361 120.763 120.400 0.004 0.000 2.689 79 D HA -0.535 4.202 4.640 0.047 -0.070 0.237 79 D C -1.696 174.614 176.300 0.016 0.000 1.148 79 D CA 1.835 55.849 54.000 0.024 0.000 0.656 79 D CB -0.991 39.823 40.800 0.024 0.000 1.050 79 D HN -0.021 8.351 8.370 0.004 0.000 0.426 80 R N -1.879 118.629 120.500 0.013 0.000 2.460 80 R HA 0.220 4.561 4.340 0.002 0.000 0.303 80 R C -0.502 175.807 176.300 0.016 0.000 0.968 80 R CA -1.233 54.870 56.100 0.005 0.000 0.889 80 R CB 2.556 32.848 30.300 -0.012 0.000 1.123 80 R HN -0.547 7.948 8.270 0.014 -0.217 0.455 81 K N 4.833 125.237 120.400 0.007 0.000 2.316 81 K HA 0.047 4.570 4.320 0.009 -0.198 0.289 81 K C -0.418 176.165 176.600 -0.028 0.000 1.070 81 K CA 0.521 56.806 56.287 -0.002 0.000 0.928 81 K CB 0.257 32.757 32.500 0.001 0.000 1.039 81 K HN 0.391 8.644 8.250 0.004 0.000 0.480 82 C N 4.229 123.498 119.300 -0.052 0.000 2.376 82 C HA 0.254 4.810 4.460 -0.069 -0.137 0.335 82 C C -1.041 173.853 174.990 -0.161 0.000 1.229 82 C CA -0.825 58.139 59.018 -0.089 0.000 1.867 82 C CB 2.648 30.341 27.740 -0.078 0.000 2.319 82 C HN 0.899 8.989 8.230 -0.045 0.114 0.515 83 M N 5.686 125.201 119.600 -0.143 0.000 2.557 83 M HA 0.268 4.786 4.480 -0.197 -0.156 0.328 83 M C -0.669 175.488 176.300 -0.238 0.000 1.423 83 M CA -1.097 54.100 55.300 -0.171 0.000 1.418 83 M CB -0.736 31.808 32.600 -0.094 0.000 1.381 83 M HN 0.821 8.943 8.290 -0.104 0.106 0.467 84 T N 10.765 125.053 114.554 -0.443 0.000 2.744 84 T HA 0.640 5.010 4.350 -0.313 -0.208 0.291 84 T C -0.332 174.179 174.700 -0.315 0.000 0.957 84 T CA 0.010 61.820 62.100 -0.483 0.000 1.002 84 T CB 1.154 69.566 68.868 -0.760 0.000 0.919 84 T HN 0.953 8.834 8.240 -0.598 0.000 0.468 85 T N 10.892 125.327 114.554 -0.198 0.000 2.770 85 T HA 0.404 4.955 4.350 -0.011 -0.208 0.283 85 T C -1.305 173.268 174.700 -0.211 0.000 0.988 85 T CA -0.280 61.753 62.100 -0.112 0.000 0.957 85 T CB 1.324 70.144 68.868 -0.080 0.000 0.930 85 T HN 0.784 8.889 8.240 -0.225 0.000 0.443 86 V N 8.491 128.277 119.914 -0.212 0.000 2.435 86 V HA 0.433 4.415 4.120 -0.473 -0.146 0.290 86 V C -1.128 174.858 176.094 -0.180 0.000 1.030 86 V CA -1.206 60.882 62.300 -0.353 0.000 0.881 86 V CB 0.989 32.466 31.823 -0.576 0.000 0.983 86 V HN 0.328 8.468 8.190 -0.084 0.000 0.445 87 S N 5.898 121.493 115.700 -0.175 0.000 2.542 87 S HA 0.420 4.905 4.470 0.025 0.000 0.293 87 S C -1.850 172.773 174.600 0.038 0.000 1.089 87 S CA -0.949 57.232 58.200 -0.032 0.000 0.961 87 S CB 3.284 66.477 63.200 -0.011 0.000 1.062 87 S HN 0.886 8.923 8.310 -0.265 0.114 0.483 88 W N 3.626 124.961 121.300 0.058 0.000 2.358 88 W HA 0.009 4.733 4.660 0.107 0.000 0.307 88 W C 0.110 176.655 176.519 0.043 0.000 1.203 88 W CA -0.277 57.113 57.345 0.075 0.000 1.279 88 W CB 1.110 30.620 29.460 0.083 0.000 1.264 88 W HN 0.479 8.847 8.180 0.313 0.000 0.474 89 D N 7.605 128.234 120.400 0.382 0.000 2.970 89 D HA 0.210 4.941 4.640 0.152 0.000 0.282 89 D C 0.671 177.092 176.300 0.203 0.000 1.291 89 D CA -1.371 52.757 54.000 0.214 0.000 0.967 89 D CB -0.558 40.318 40.800 0.128 0.000 1.017 89 D HN 0.381 9.022 8.370 0.452 0.000 0.512 90 G N 4.285 113.169 108.800 0.139 0.000 3.099 90 G HA2 -0.582 3.329 3.960 -0.188 0.000 0.331 90 G HA3 -0.582 3.363 3.960 -0.026 0.000 0.331 90 G C 0.635 175.542 174.900 0.011 0.000 1.216 90 G CA 1.848 46.932 45.100 -0.027 0.000 0.977 90 G HN -0.299 8.022 8.290 0.151 0.060 0.600 91 D N 4.987 125.440 120.400 0.088 0.000 2.194 91 D HA -0.047 4.669 4.640 0.128 0.000 0.204 91 D C -0.090 176.447 176.300 0.395 0.000 0.964 91 D CA 2.047 56.153 54.000 0.177 0.000 0.846 91 D CB 0.523 41.385 40.800 0.103 0.000 0.962 91 D HN -0.359 8.055 8.370 0.072 0.000 0.490 92 K N -0.482 120.132 120.400 0.356 0.000 2.248 92 K HA 0.196 4.986 4.320 0.535 -0.149 0.281 92 K C -1.529 175.318 176.600 0.411 0.000 1.054 92 K CA -0.698 55.823 56.287 0.390 0.000 0.903 92 K CB 0.864 33.467 32.500 0.173 0.000 1.077 92 K HN -0.463 7.853 8.250 0.266 0.093 0.474 93 L N 6.726 128.168 121.223 0.364 0.000 2.261 93 L HA 0.258 4.664 4.340 -0.088 -0.118 0.289 93 L C -1.976 174.864 176.870 -0.050 0.000 1.059 93 L CA -0.644 54.218 54.840 0.037 0.000 0.816 93 L CB 1.242 43.275 42.059 -0.043 0.000 1.191 93 L HN 0.896 9.328 8.230 0.512 0.105 0.431 94 Q N 7.159 126.852 119.800 -0.178 0.000 2.333 94 Q HA 0.631 4.967 4.340 -0.225 -0.131 0.268 94 Q C -1.488 174.221 176.000 -0.484 0.000 1.007 94 Q CA -1.270 54.382 55.803 -0.252 0.000 0.810 94 Q CB 2.937 31.619 28.738 -0.092 0.000 1.264 94 Q HN 1.026 9.224 8.270 -0.120 0.000 0.452 95 C N 5.380 124.234 119.300 -0.744 0.000 2.455 95 C HA 0.861 5.111 4.460 -0.669 -0.191 0.320 95 C C -2.320 172.362 174.990 -0.512 0.000 1.226 95 C CA -2.424 56.072 59.018 -0.871 0.000 1.569 95 C CB 3.245 29.833 27.740 -1.920 0.000 2.200 95 C HN 1.120 8.900 8.230 -0.750 0.000 0.491 96 V N 7.804 127.511 119.914 -0.345 0.000 2.417 96 V HA 0.419 4.563 4.120 -0.178 -0.131 0.291 96 V C -2.561 173.417 176.094 -0.192 0.000 1.024 96 V CA -2.178 59.996 62.300 -0.210 0.000 0.861 96 V CB 3.445 35.183 31.823 -0.141 0.000 0.985 96 V HN 0.765 8.744 8.190 -0.351 0.000 0.436 97 Q N 9.392 129.116 119.800 -0.126 0.000 2.430 97 Q HA 0.220 4.466 4.340 -0.156 0.000 0.245 97 Q C -1.326 174.626 176.000 -0.079 0.000 1.021 97 Q CA -1.408 54.334 55.803 -0.101 0.000 0.867 97 Q CB 0.554 29.282 28.738 -0.018 0.000 1.210 97 Q HN 0.546 8.655 8.270 -0.092 0.106 0.487 98 K N 5.205 125.548 120.400 -0.096 0.000 2.285 98 K HA 0.024 4.310 4.320 -0.057 0.000 0.286 98 K C -0.637 175.928 176.600 -0.058 0.000 1.072 98 K CA 0.214 56.459 56.287 -0.070 0.000 0.913 98 K CB 0.258 32.716 32.500 -0.070 0.000 1.067 98 K HN 0.275 8.347 8.250 -0.129 0.101 0.479 99 G N 4.338 113.113 108.800 -0.043 0.000 2.825 99 G HA2 0.223 4.162 3.960 -0.034 0.000 0.100 99 G HA3 0.223 4.161 3.960 -0.036 0.000 0.100 99 G C -0.720 174.162 174.900 -0.029 0.000 1.195 99 G CA 0.896 45.974 45.100 -0.035 0.000 1.317 99 G HN 0.225 8.491 8.290 -0.039 0.000 0.632 100 E N 0.446 120.629 120.200 -0.029 0.000 2.299 100 E HA 0.044 4.379 4.350 -0.025 0.000 0.193 100 E C -0.051 176.531 176.600 -0.029 0.000 0.998 100 E CA 0.918 57.301 56.400 -0.028 0.000 0.851 100 E CB 0.592 30.274 29.700 -0.030 0.000 0.795 100 E HN 0.239 8.581 8.360 -0.029 0.000 0.492 101 K N -1.345 119.037 120.400 -0.030 0.000 2.164 101 K HA 0.288 4.758 4.320 -0.032 -0.169 0.258 101 K C -0.722 175.867 176.600 -0.018 0.000 0.951 101 K CA -2.302 53.967 56.287 -0.030 0.000 0.844 101 K CB 1.530 34.005 32.500 -0.041 0.000 1.099 101 K HN -0.498 7.735 8.250 -0.028 0.000 0.435 102 E N 2.392 122.583 120.200 -0.015 0.000 2.180 102 E HA -0.070 4.274 4.350 -0.010 0.000 0.283 102 E C 0.162 176.764 176.600 0.003 0.000 1.061 102 E CA -0.403 55.993 56.400 -0.008 0.000 0.861 102 E CB 0.053 29.748 29.700 -0.007 0.000 1.056 102 E HN -0.072 8.581 8.360 -0.020 -0.305 0.407 103 G N 3.723 112.524 108.800 0.002 0.000 2.298 103 G HA2 -0.492 3.470 3.960 0.002 0.000 0.287 103 G HA3 -0.492 3.480 3.960 0.019 0.000 0.287 103 G C -1.184 173.733 174.900 0.029 0.000 1.075 103 G CA 0.269 45.377 45.100 0.012 0.000 0.960 103 G HN 0.482 8.769 8.290 -0.005 0.000 0.502 104 R N 0.644 121.156 120.500 0.019 0.000 2.234 104 R HA 0.115 4.707 4.340 0.085 -0.201 0.324 104 R C -0.678 175.644 176.300 0.036 0.000 1.054 104 R CA -0.394 55.734 56.100 0.046 0.000 0.912 104 R CB 1.149 31.463 30.300 0.022 0.000 1.030 104 R HN -0.701 7.570 8.270 0.002 0.000 0.455 105 G N 5.184 114.041 108.800 0.096 0.000 2.341 105 G HA2 0.517 4.444 3.960 -0.052 0.000 0.299 105 G HA3 0.517 4.542 3.960 -0.063 -0.102 0.299 105 G C -3.430 171.570 174.900 0.168 0.000 1.274 105 G CA 0.525 45.638 45.100 0.022 0.000 0.853 105 G HN 0.267 8.660 8.290 0.171 0.000 0.493 106 W N -4.510 116.807 121.300 0.028 0.000 3.248 106 W HA 0.859 5.674 4.660 0.045 -0.128 0.311 106 W C -2.913 173.633 176.519 0.045 0.000 1.258 106 W CA -1.695 55.667 57.345 0.029 0.000 1.191 106 W CB 2.795 32.257 29.460 0.004 0.000 1.389 106 W HN 0.512 8.468 8.180 -0.373 0.000 0.561 107 T N 3.470 118.265 114.554 0.403 0.000 2.841 107 T HA 0.746 5.434 4.350 0.230 -0.200 0.285 107 T C -1.585 173.459 174.700 0.574 0.000 0.991 107 T CA -0.469 61.867 62.100 0.394 0.000 0.966 107 T CB 2.515 71.581 68.868 0.329 0.000 0.962 107 T HN 0.768 9.276 8.240 0.447 0.000 0.438 108 Q N 6.981 127.120 119.800 0.565 0.000 2.356 108 Q HA 1.049 5.711 4.340 0.158 -0.227 0.270 108 Q C -2.188 174.145 176.000 0.555 0.000 1.058 108 Q CA -2.193 53.816 55.803 0.343 0.000 0.802 108 Q CB 4.166 32.912 28.738 0.013 0.000 1.303 108 Q HN 0.718 9.297 8.270 0.516 0.000 0.444 109 W N 0.421 121.885 121.300 0.273 0.000 3.118 109 W HA 0.708 5.754 4.660 0.427 -0.130 0.328 109 W C -2.619 174.023 176.519 0.205 0.000 1.239 109 W CA -1.683 55.835 57.345 0.289 0.000 1.176 109 W CB 2.936 32.500 29.460 0.173 0.000 1.433 109 W HN 0.800 8.835 8.180 -0.241 0.000 0.562 110 I N 0.895 121.642 120.570 0.294 0.000 2.331 110 I HA 0.360 4.755 4.170 0.085 -0.175 0.292 110 I C 0.050 176.269 176.117 0.170 0.000 0.998 110 I CA -0.552 60.847 61.300 0.166 0.000 1.267 110 I CB 0.713 38.826 38.000 0.188 0.000 1.386 110 I HN 0.652 9.079 8.210 0.361 0.000 0.476 111 E N 7.968 128.184 120.200 0.025 0.000 2.121 111 E HA 0.257 4.655 4.350 0.079 0.000 0.255 111 E C 0.299 176.948 176.600 0.082 0.000 0.906 111 E CA -1.080 55.327 56.400 0.012 0.000 0.745 111 E CB 0.624 30.206 29.700 -0.196 0.000 1.155 111 E HN 0.722 8.956 8.360 -0.024 0.112 0.424 112 G N 8.543 117.407 108.800 0.107 0.000 2.687 112 G HA2 -0.472 3.539 3.960 0.085 0.000 0.303 112 G HA3 -0.472 3.545 3.960 0.094 0.000 0.303 112 G C -0.487 174.503 174.900 0.151 0.000 1.209 112 G CA 1.774 46.938 45.100 0.108 0.000 0.968 112 G HN 0.514 8.865 8.290 0.102 0.000 0.549 113 D N 5.741 126.232 120.400 0.153 0.000 2.388 113 D HA 0.090 4.837 4.640 0.177 0.000 0.221 113 D C -1.428 175.100 176.300 0.379 0.000 1.133 113 D CA -0.633 53.477 54.000 0.183 0.000 0.831 113 D CB -0.207 40.629 40.800 0.059 0.000 0.962 113 D HN 0.324 8.773 8.370 0.131 0.000 0.502 114 E N -0.344 120.088 120.200 0.387 0.000 2.145 114 E HA 0.517 5.323 4.350 0.469 -0.175 0.270 114 E C -1.842 174.947 176.600 0.315 0.000 0.906 114 E CA -1.537 55.105 56.400 0.403 0.000 0.761 114 E CB 2.613 32.514 29.700 0.335 0.000 1.116 114 E HN -0.260 8.087 8.360 0.269 0.174 0.408 115 L N 6.821 128.158 121.223 0.191 0.000 2.369 115 L HA 0.173 4.517 4.340 -0.285 -0.175 0.279 115 L C -1.844 174.989 176.870 -0.062 0.000 1.108 115 L CA -0.454 54.253 54.840 -0.220 0.000 0.852 115 L CB 0.866 42.465 42.059 -0.767 0.000 1.169 115 L HN 1.019 9.391 8.230 0.420 0.110 0.452 116 H N 8.268 126.975 119.070 -0.606 0.000 2.541 116 H HA 0.357 4.741 4.556 -0.502 -0.129 0.316 116 H C -1.605 173.176 175.328 -0.912 0.000 1.043 116 H CA -1.491 54.037 56.048 -0.866 0.000 1.232 116 H CB 1.730 30.618 29.762 -1.456 0.000 1.406 116 H HN 1.131 9.028 8.280 -0.462 0.107 0.469 117 L N 6.597 127.587 121.223 -0.388 0.000 2.313 117 L HA 0.637 5.055 4.340 -0.141 -0.162 0.283 117 L C -2.247 174.566 176.870 -0.095 0.000 1.013 117 L CA -1.549 53.170 54.840 -0.200 0.000 0.816 117 L CB 3.455 45.425 42.059 -0.149 0.000 1.236 117 L HN 1.007 9.048 8.230 -0.315 0.000 0.419 118 E N 7.633 127.893 120.200 0.100 0.000 2.133 118 E HA 0.647 5.213 4.350 0.046 -0.188 0.274 118 E C -1.099 175.582 176.600 0.135 0.000 0.930 118 E CA -1.352 55.130 56.400 0.136 0.000 0.770 118 E CB 2.145 32.008 29.700 0.270 0.000 1.104 118 E HN 0.936 9.419 8.360 0.205 0.000 0.403 119 M N 4.718 124.313 119.600 -0.007 0.000 2.227 119 M HA 0.444 5.174 4.480 0.209 -0.125 0.335 119 M C -1.309 175.034 176.300 0.071 0.000 1.053 119 M CA -0.565 54.721 55.300 -0.024 0.000 0.973 119 M CB 3.174 35.519 32.600 -0.426 0.000 1.623 119 M HN 0.951 9.078 8.290 -0.092 0.108 0.434 120 R N 2.468 123.138 120.500 0.283 0.000 2.562 120 R HA 0.874 5.627 4.340 0.309 -0.227 0.298 120 R C -1.561 174.957 176.300 0.362 0.000 0.961 120 R CA -1.919 54.365 56.100 0.307 0.000 0.881 120 R CB 3.266 33.671 30.300 0.175 0.000 1.159 120 R HN 1.012 9.356 8.270 0.301 0.107 0.450 121 A N 2.282 125.260 122.820 0.264 0.000 2.442 121 A HA 0.326 4.677 4.320 0.053 0.000 0.284 121 A C -1.765 175.828 177.584 0.016 0.000 1.058 121 A CA -0.464 51.605 52.037 0.053 0.000 0.738 121 A CB 2.609 21.477 19.000 -0.219 0.000 1.242 121 A HN 0.353 8.679 8.150 0.294 0.000 0.421 122 E N 1.376 121.579 120.200 0.005 0.000 2.320 122 E HA -0.465 4.021 4.350 0.001 -0.135 0.234 122 E C 0.091 176.706 176.600 0.024 0.000 1.183 122 E CA 1.126 57.528 56.400 0.003 0.000 0.713 122 E CB -2.697 26.991 29.700 -0.020 0.000 1.226 122 E HN 0.590 8.953 8.360 0.005 0.000 0.382 123 G N -4.956 103.869 108.800 0.041 0.000 2.480 123 G HA2 -0.463 3.528 3.960 0.052 0.000 0.246 123 G HA3 -0.463 3.520 3.960 0.040 0.000 0.246 123 G C -0.513 174.435 174.900 0.080 0.000 1.073 123 G CA 0.574 45.705 45.100 0.052 0.000 0.643 123 G HN -0.218 8.097 8.290 0.042 0.000 0.525 124 V N 3.177 123.147 119.914 0.093 0.000 2.446 124 V HA -0.153 4.023 4.120 0.094 0.000 0.276 124 V C -0.539 175.672 176.094 0.195 0.000 1.030 124 V CA 1.406 63.779 62.300 0.122 0.000 1.033 124 V CB 0.111 31.997 31.823 0.106 0.000 0.993 124 V HN -0.710 7.399 8.190 0.070 0.124 0.477 125 T N 10.695 125.337 114.554 0.147 0.000 2.743 125 T HA 0.407 5.042 4.350 0.151 -0.194 0.292 125 T C -0.284 174.470 174.700 0.090 0.000 0.972 125 T CA -0.588 61.588 62.100 0.128 0.000 0.967 125 T CB 0.777 69.706 68.868 0.101 0.000 0.926 125 T HN -0.160 8.148 8.240 0.113 0.000 0.459 126 C N 9.314 128.627 119.300 0.021 0.000 2.435 126 C HA 0.312 4.933 4.460 0.021 -0.148 0.375 126 C C -1.849 173.076 174.990 -0.108 0.000 1.281 126 C CA -2.036 56.950 59.018 -0.053 0.000 1.963 126 C CB 1.766 29.416 27.740 -0.150 0.000 2.490 126 C HN 1.057 9.168 8.230 -0.018 0.108 0.557 127 K N 9.138 129.475 120.400 -0.105 0.000 2.339 127 K HA 0.740 5.192 4.320 -0.111 -0.198 0.264 127 K C -1.210 175.246 176.600 -0.240 0.000 0.986 127 K CA -1.291 54.917 56.287 -0.132 0.000 0.866 127 K CB 1.509 33.965 32.500 -0.073 0.000 1.103 127 K HN 0.906 9.107 8.250 -0.081 0.000 0.441 128 Q N 4.454 124.079 119.800 -0.293 0.000 2.340 128 Q HA 0.784 5.022 4.340 -0.472 -0.181 0.268 128 Q C -1.578 174.160 176.000 -0.437 0.000 1.031 128 Q CA -1.429 54.122 55.803 -0.421 0.000 0.804 128 Q CB 4.550 33.037 28.738 -0.418 0.000 1.286 128 Q HN 0.963 8.985 8.270 -0.237 0.107 0.448 129 V N 2.914 122.489 119.914 -0.564 0.000 2.495 129 V HA 0.717 4.822 4.120 -0.328 -0.182 0.298 129 V C -1.432 174.413 176.094 -0.414 0.000 1.031 129 V CA -1.414 60.630 62.300 -0.425 0.000 0.871 129 V CB 2.246 33.814 31.823 -0.424 0.000 0.988 129 V HN 0.416 8.235 8.190 -0.618 0.000 0.432 130 F N 6.417 126.312 119.950 -0.092 0.000 2.539 130 F HA 0.568 5.271 4.527 0.004 -0.174 0.318 130 F C -1.651 174.286 175.800 0.228 0.000 1.135 130 F CA -1.805 56.209 58.000 0.025 0.000 0.915 130 F CB 3.788 42.776 39.000 -0.019 0.000 1.176 130 F HN 1.079 9.382 8.300 0.184 0.107 0.440 131 K N 3.326 123.945 120.400 0.366 0.000 2.183 131 K HA 0.591 5.305 4.320 0.380 -0.166 0.274 131 K C -0.508 176.240 176.600 0.247 0.000 1.009 131 K CA -1.717 54.758 56.287 0.314 0.000 0.888 131 K CB 2.974 35.573 32.500 0.164 0.000 1.078 131 K HN 1.063 9.374 8.250 0.293 0.115 0.459 132 K N 8.272 128.700 120.400 0.048 0.000 2.412 132 K HA -0.190 3.921 4.320 -0.589 -0.144 0.284 132 K C 0.000 176.495 176.600 -0.176 0.000 1.046 132 K CA 1.571 57.603 56.287 -0.423 0.000 0.999 132 K CB 0.053 31.990 32.500 -0.938 0.000 0.941 132 K HN 0.597 8.840 8.250 0.166 0.107 0.474 133 V N 0.275 120.135 119.914 -0.090 0.000 3.250 133 V HA 0.308 4.421 4.120 -0.012 0.000 0.240 133 V C -0.418 175.704 176.094 0.047 0.000 1.275 133 V CA -0.547 61.763 62.300 0.017 0.000 1.206 133 V CB 1.576 33.459 31.823 0.100 0.000 0.976 133 V HN 0.840 8.971 8.190 -0.098 0.000 0.467 134 H N 0.000 119.035 119.070 -0.058 0.000 2.539 134 H HA 0.000 4.497 4.556 -0.098 0.000 0.296 134 H CA 0.000 55.998 56.048 -0.083 0.000 1.023 134 H CB 0.000 29.688 29.762 -0.123 0.000 1.292 134 H HN 0.000 8.321 8.280 0.069 0.000 0.496