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 1ib8_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSGVDAIATI VELVREVVEP VIEAPFELVD IEYGKIGSDM ILSIFVDKPE DATA SEQUENCE GITLNDTADL TEMISPVLDT IKPDPFPEQY FLEITSPGLE RPLKTKDAVA DATA SEQUENCE GAVGKYIHVG LYQAIDKQKV FEGTLLAFEE DELTMEYMDK TRKKTVQIPY DATA SEQUENCE SLVSKARLAV KLLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 1 G C 0.000 174.905 174.900 0.009 0.000 0.946 1 G CA 0.000 45.106 45.100 0.009 0.000 0.502 2 S N -1.194 114.512 115.700 0.010 0.000 2.669 2 S HA 0.106 4.581 4.470 0.008 0.000 0.266 2 S C 0.260 174.866 174.600 0.010 0.000 1.149 2 S CA -0.637 57.568 58.200 0.009 0.000 0.842 2 S CB 0.810 64.015 63.200 0.008 0.000 1.160 2 S HN 0.000 8.317 8.310 0.012 0.000 0.487 3 G N 2.076 110.882 108.800 0.009 0.000 2.505 3 G HA2 -0.070 3.897 3.960 0.011 0.000 0.214 3 G HA3 -0.070 3.895 3.960 0.009 0.000 0.214 3 G C -1.049 173.858 174.900 0.012 0.000 1.237 3 G CA 0.340 45.446 45.100 0.010 0.000 0.802 3 G HN 0.341 8.635 8.290 0.008 0.000 0.549 4 V N 1.874 121.795 119.914 0.011 0.000 2.843 4 V HA -0.175 3.953 4.120 0.013 0.000 0.305 4 V C -1.396 174.706 176.094 0.013 0.000 1.065 4 V CA 0.619 62.926 62.300 0.012 0.000 1.116 4 V CB 0.782 32.610 31.823 0.010 0.000 0.968 4 V HN -0.284 7.912 8.190 0.009 0.000 0.487 5 D N 5.073 125.483 120.400 0.016 0.000 2.687 5 D HA 0.102 4.748 4.640 0.009 0.000 0.213 5 D C -0.705 175.605 176.300 0.018 0.000 1.218 5 D CA 0.129 54.138 54.000 0.015 0.000 0.768 5 D CB 3.239 44.051 40.800 0.019 0.000 1.855 5 D HN 0.042 8.423 8.370 0.017 0.000 0.508 6 A N 3.880 126.705 122.820 0.008 0.000 1.874 6 A HA -0.081 4.407 4.320 0.039 -0.144 0.214 6 A C 1.792 179.363 177.584 -0.022 0.000 1.189 6 A CA 2.425 54.472 52.037 0.017 0.000 0.615 6 A CB 0.248 19.267 19.000 0.032 0.000 0.830 6 A HN 0.354 8.504 8.150 0.000 0.000 0.443 7 I N -1.085 119.433 120.570 -0.087 0.000 2.118 7 I HA -0.632 3.271 4.170 -0.444 0.000 0.241 7 I C 1.934 178.084 176.117 0.055 0.000 1.070 7 I CA 3.632 64.834 61.300 -0.164 0.000 1.327 7 I CB -0.150 37.792 38.000 -0.096 0.000 1.034 7 I HN -0.030 8.135 8.210 -0.075 0.000 0.405 8 A N -3.349 119.523 122.820 0.086 0.000 1.933 8 A HA -0.312 4.110 4.320 0.169 0.000 0.218 8 A C 2.011 179.659 177.584 0.106 0.000 1.175 8 A CA 3.077 55.183 52.037 0.116 0.000 0.628 8 A CB -0.801 18.242 19.000 0.072 0.000 0.814 8 A HN 0.105 8.284 8.150 0.048 0.000 0.444 9 T N 1.930 116.528 114.554 0.073 0.000 2.833 9 T HA -0.355 4.031 4.350 0.061 0.000 0.269 9 T C 1.959 176.716 174.700 0.095 0.000 1.054 9 T CA 5.029 67.170 62.100 0.068 0.000 1.135 9 T CB -0.186 68.711 68.868 0.049 0.000 0.869 9 T HN -0.683 7.508 8.240 0.054 0.082 0.466 10 I N 1.459 122.101 120.570 0.120 0.000 2.252 10 I HA -0.445 3.817 4.170 0.154 0.000 0.245 10 I C 1.471 177.736 176.117 0.247 0.000 1.102 10 I CA 4.623 66.028 61.300 0.176 0.000 1.385 10 I CB -0.307 37.758 38.000 0.108 0.000 1.064 10 I HN 0.369 8.411 8.210 0.087 0.220 0.414 11 V N 0.891 120.985 119.914 0.300 0.000 2.287 11 V HA -0.550 3.703 4.120 0.221 0.000 0.248 11 V C 2.287 178.453 176.094 0.120 0.000 1.053 11 V CA 4.625 67.052 62.300 0.211 0.000 1.027 11 V CB -0.600 31.313 31.823 0.150 0.000 0.646 11 V HN -0.566 7.728 8.190 0.313 0.083 0.447 12 E N -0.050 120.209 120.200 0.100 0.000 2.058 12 E HA -0.367 4.016 4.350 0.055 0.000 0.194 12 E C 2.683 179.321 176.600 0.063 0.000 0.997 12 E CA 3.452 59.892 56.400 0.067 0.000 0.801 12 E CB -0.101 29.631 29.700 0.055 0.000 0.746 12 E HN -0.778 7.648 8.360 0.111 0.000 0.450 13 L N -0.655 120.611 121.223 0.072 0.000 2.005 13 L HA -0.356 4.010 4.340 0.044 0.000 0.207 13 L C 2.343 179.254 176.870 0.067 0.000 1.072 13 L CA 3.653 58.528 54.840 0.059 0.000 0.744 13 L CB 0.125 42.216 42.059 0.053 0.000 0.895 13 L HN -0.627 7.653 8.230 0.083 0.000 0.433 14 V N -1.121 118.851 119.914 0.098 0.000 2.380 14 V HA -0.536 3.639 4.120 0.091 0.000 0.251 14 V C 1.766 177.905 176.094 0.074 0.000 1.063 14 V CA 4.463 66.824 62.300 0.101 0.000 1.055 14 V CB 0.165 32.078 31.823 0.151 0.000 0.657 14 V HN 0.384 8.542 8.190 0.123 0.106 0.455 15 R N -1.268 119.271 120.500 0.066 0.000 2.062 15 R HA -0.310 4.059 4.340 0.049 0.000 0.229 15 R C 1.779 178.104 176.300 0.042 0.000 1.128 15 R CA 3.343 59.472 56.100 0.049 0.000 0.960 15 R CB -0.285 30.041 30.300 0.042 0.000 0.855 15 R HN -0.310 7.982 8.270 0.074 0.022 0.432 16 E N -2.165 118.059 120.200 0.040 0.000 2.409 16 E HA -0.202 4.165 4.350 0.028 0.000 0.198 16 E C 1.329 177.947 176.600 0.029 0.000 1.024 16 E CA 2.481 58.900 56.400 0.031 0.000 0.861 16 E CB 0.072 29.789 29.700 0.028 0.000 0.788 16 E HN -0.321 8.003 8.360 0.045 0.063 0.521 17 V N -2.914 117.021 119.914 0.034 0.000 3.661 17 V HA 0.105 4.240 4.120 0.024 0.000 0.271 17 V C 0.224 176.337 176.094 0.032 0.000 1.315 17 V CA -0.203 62.115 62.300 0.030 0.000 1.072 17 V CB 0.956 32.797 31.823 0.030 0.000 0.830 17 V HN -0.264 7.775 8.190 0.042 0.176 0.443 18 V N 0.164 120.101 119.914 0.038 0.000 2.488 18 V HA -0.217 3.925 4.120 0.037 0.000 0.246 18 V C 0.980 177.097 176.094 0.039 0.000 1.046 18 V CA 2.312 64.636 62.300 0.040 0.000 1.053 18 V CB 0.661 32.513 31.823 0.047 0.000 0.679 18 V HN -0.701 7.387 8.190 0.042 0.127 0.458 19 E N -0.236 119.985 120.200 0.036 0.000 2.015 19 E HA -0.142 4.231 4.350 0.039 0.000 0.191 19 E C -0.818 175.800 176.600 0.031 0.000 0.991 19 E CA 4.287 60.707 56.400 0.034 0.000 0.802 19 E CB -1.125 28.592 29.700 0.029 0.000 0.759 19 E HN -0.586 7.794 8.360 0.035 0.000 0.447 20 P HA 0.017 4.450 4.420 0.022 0.000 0.225 20 P C -1.426 175.887 177.300 0.022 0.000 1.768 20 P CA 0.410 63.523 63.100 0.022 0.000 0.943 20 P CB -1.822 29.889 31.700 0.018 0.000 1.936 21 V N -2.051 117.878 119.914 0.026 0.000 5.494 21 V HA -0.090 4.042 4.120 0.019 0.000 0.112 21 V C 0.228 176.341 176.094 0.031 0.000 1.167 21 V CA 0.858 63.172 62.300 0.024 0.000 0.941 21 V CB 1.354 33.188 31.823 0.019 0.000 1.211 21 V HN -0.021 8.112 8.190 0.031 0.076 0.673 22 I N -1.066 119.528 120.570 0.040 0.000 2.202 22 I HA -0.259 3.944 4.170 0.055 0.000 0.242 22 I C 0.315 176.480 176.117 0.080 0.000 1.091 22 I CA 1.946 63.284 61.300 0.064 0.000 1.368 22 I CB 1.063 39.111 38.000 0.080 0.000 1.058 22 I HN -0.475 7.757 8.210 0.038 0.000 0.410 23 E N -2.647 117.592 120.200 0.066 0.000 2.210 23 E HA -0.403 3.975 4.350 0.048 0.000 0.201 23 E C -0.790 175.850 176.600 0.067 0.000 1.339 23 E CA 0.444 56.878 56.400 0.056 0.000 0.699 23 E CB -1.862 27.863 29.700 0.042 0.000 1.126 23 E HN -0.285 8.110 8.360 0.059 0.000 0.355 24 A N -2.210 120.662 122.820 0.086 0.000 6.861 24 A HA -0.357 4.204 4.320 0.090 -0.187 0.278 24 A C -1.910 175.736 177.584 0.103 0.000 2.084 24 A CA 0.278 52.361 52.037 0.076 0.000 0.701 24 A CB -1.433 17.581 19.000 0.024 0.000 1.283 24 A HN -0.020 8.187 8.150 0.094 0.000 0.398 25 P HA -0.180 4.196 4.420 -0.073 0.000 0.221 25 P C -0.675 176.540 177.300 -0.141 0.000 1.150 25 P CA 0.879 63.900 63.100 -0.131 0.000 0.800 25 P CB 0.480 32.006 31.700 -0.290 0.000 0.787 26 F N -0.575 119.381 119.950 0.010 0.000 2.518 26 F HA -0.182 4.353 4.527 0.013 0.000 0.375 26 F C -0.017 175.793 175.800 0.017 0.000 1.097 26 F CA 0.432 58.439 58.000 0.013 0.000 1.108 26 F CB -1.012 37.995 39.000 0.012 0.000 1.078 26 F HN -0.697 7.644 8.300 0.117 0.029 0.564 27 E N 4.530 124.812 120.200 0.137 0.000 2.301 27 E HA 0.139 4.544 4.350 0.091 0.000 0.275 27 E C -0.993 175.674 176.600 0.110 0.000 1.030 27 E CA -0.998 55.460 56.400 0.097 0.000 0.852 27 E CB 1.888 31.619 29.700 0.052 0.000 1.060 27 E HN -0.126 8.289 8.360 0.092 0.000 0.401 28 L N 3.391 124.668 121.223 0.091 0.000 2.360 28 L HA -0.095 4.307 4.340 0.104 0.000 0.276 28 L C 0.181 177.099 176.870 0.079 0.000 1.121 28 L CA -0.008 54.885 54.840 0.088 0.000 0.845 28 L CB -1.296 40.806 42.059 0.072 0.000 1.143 28 L HN 0.471 8.748 8.230 0.078 0.000 0.452 29 V N 4.490 124.466 119.914 0.103 0.000 2.436 29 V HA -0.151 4.005 4.120 0.060 0.000 0.240 29 V C 0.121 176.247 176.094 0.054 0.000 1.040 29 V CA 2.096 64.448 62.300 0.087 0.000 1.052 29 V CB 0.851 32.755 31.823 0.135 0.000 0.707 29 V HN 0.839 9.010 8.190 0.130 0.097 0.469 30 D N -3.984 116.469 120.400 0.090 0.000 2.804 30 D HA 0.212 4.856 4.640 0.007 0.000 0.309 30 D C -2.360 173.997 176.300 0.094 0.000 1.311 30 D CA -0.094 53.919 54.000 0.021 0.000 0.765 30 D CB 3.944 44.675 40.800 -0.116 0.000 1.293 30 D HN -0.279 8.090 8.370 0.170 0.102 0.434 31 I N -2.252 118.320 120.570 0.003 0.000 2.722 31 I HA 0.659 5.143 4.170 0.167 -0.213 0.292 31 I C -2.430 173.564 176.117 -0.203 0.000 1.267 31 I CA -0.759 60.543 61.300 0.004 0.000 1.036 31 I CB 3.406 41.405 38.000 -0.002 0.000 1.281 31 I HN 0.140 8.312 8.210 -0.064 0.000 0.423 32 E N 5.549 125.589 120.200 -0.266 0.000 2.456 32 E HA 0.305 4.126 4.350 -0.881 0.000 0.278 32 E C -2.527 173.739 176.600 -0.557 0.000 1.034 32 E CA -1.656 54.422 56.400 -0.537 0.000 0.846 32 E CB 4.733 34.290 29.700 -0.238 0.000 1.460 32 E HN -0.018 8.306 8.360 -0.061 0.000 0.463 33 Y N -2.307 118.033 120.300 0.067 0.000 2.499 33 Y HA 1.066 5.858 4.550 0.085 -0.192 0.347 33 Y C 0.526 176.455 175.900 0.049 0.000 0.987 33 Y CA -2.046 56.089 58.100 0.058 0.000 1.044 33 Y CB 2.987 41.454 38.460 0.012 0.000 1.245 33 Y HN 0.218 8.314 8.280 -0.307 0.000 0.461 34 G N -0.380 108.540 108.800 0.201 0.000 2.630 34 G HA2 0.417 4.441 3.960 0.105 0.000 0.296 34 G HA3 0.417 4.440 3.960 0.104 0.000 0.296 34 G C -2.498 172.457 174.900 0.090 0.000 1.285 34 G CA -1.375 43.797 45.100 0.121 0.000 0.958 34 G HN 0.827 9.139 8.290 0.226 0.114 0.479 35 K N 0.779 121.211 120.400 0.054 0.000 2.389 35 K HA 0.249 4.588 4.320 0.032 0.000 0.261 35 K C -0.570 176.034 176.600 0.008 0.000 1.014 35 K CA -0.584 55.720 56.287 0.029 0.000 0.920 35 K CB 0.398 32.910 32.500 0.021 0.000 1.149 35 K HN 0.081 8.361 8.250 0.050 0.000 0.444 36 I N 1.378 121.941 120.570 -0.011 0.000 2.428 36 I HA 0.290 4.438 4.170 -0.037 0.000 0.279 36 I C 0.390 176.470 176.117 -0.061 0.000 1.040 36 I CA -1.087 60.184 61.300 -0.048 0.000 1.171 36 I CB -0.978 36.965 38.000 -0.095 0.000 1.312 36 I HN -0.039 8.169 8.210 -0.002 0.000 0.470 37 G N 9.001 117.775 108.800 -0.044 0.000 5.359 37 G HA2 -0.438 3.504 3.960 -0.031 0.000 0.333 37 G HA3 -0.438 3.489 3.960 -0.055 0.000 0.333 37 G C 0.003 174.886 174.900 -0.028 0.000 1.365 37 G CA 1.375 46.451 45.100 -0.040 0.000 1.008 37 G HN 0.538 8.808 8.290 -0.033 0.000 0.816 38 S N 1.976 117.657 115.700 -0.032 0.000 2.801 38 S HA 0.132 4.600 4.470 -0.005 0.000 0.236 38 S C -2.058 172.543 174.600 0.001 0.000 0.852 38 S CA -0.172 58.022 58.200 -0.011 0.000 1.089 38 S CB 1.847 65.043 63.200 -0.006 0.000 1.376 38 S HN -0.061 8.190 8.310 -0.053 0.027 0.470 39 D N 0.975 121.374 120.400 -0.003 0.000 2.970 39 D HA 0.250 5.137 4.640 0.070 -0.205 0.230 39 D C -1.729 174.606 176.300 0.058 0.000 1.276 39 D CA 0.427 54.449 54.000 0.037 0.000 0.910 39 D CB 3.536 44.340 40.800 0.007 0.000 1.590 39 D HN -0.578 7.782 8.370 -0.017 0.000 0.551 40 M N 4.610 124.268 119.600 0.096 0.000 2.341 40 M HA 0.144 4.829 4.480 0.067 -0.165 0.336 40 M C -0.302 176.108 176.300 0.184 0.000 1.489 40 M CA 0.575 55.930 55.300 0.092 0.000 1.278 40 M CB 0.471 33.065 32.600 -0.010 0.000 1.657 40 M HN -0.098 8.261 8.290 0.115 0.000 0.455 41 I N 5.903 126.577 120.570 0.173 0.000 2.441 41 I HA 0.114 4.531 4.170 0.269 -0.086 0.287 41 I C -2.229 174.041 176.117 0.256 0.000 1.049 41 I CA -0.880 60.551 61.300 0.217 0.000 1.381 41 I CB 1.796 39.890 38.000 0.156 0.000 1.409 41 I HN 0.389 8.675 8.210 0.127 0.000 0.523 42 L N 8.774 130.159 121.223 0.270 0.000 2.307 42 L HA 0.417 5.113 4.340 0.366 -0.136 0.284 42 L C -1.765 175.207 176.870 0.170 0.000 1.023 42 L CA -0.849 54.169 54.840 0.297 0.000 0.810 42 L CB 3.668 45.948 42.059 0.368 0.000 1.231 42 L HN 0.536 8.799 8.230 0.240 0.111 0.423 43 S N 6.202 121.989 115.700 0.144 0.000 2.718 43 S HA 0.589 5.298 4.470 -0.031 -0.257 0.294 43 S C -1.359 173.310 174.600 0.114 0.000 1.157 43 S CA -0.651 57.590 58.200 0.070 0.000 1.121 43 S CB 1.094 64.399 63.200 0.174 0.000 1.015 43 S HN 0.664 9.060 8.310 0.142 0.000 0.479 44 I N 6.456 127.027 120.570 0.001 0.000 2.291 44 I HA 0.144 4.520 4.170 0.171 -0.104 0.292 44 I C -2.305 173.808 176.117 -0.007 0.000 1.064 44 I CA -1.004 60.336 61.300 0.067 0.000 1.269 44 I CB 1.068 39.092 38.000 0.040 0.000 1.418 44 I HN 0.005 8.185 8.210 -0.050 0.000 0.485 45 F N 9.012 128.961 119.950 -0.002 0.000 2.421 45 F HA 0.737 5.539 4.527 0.013 -0.268 0.358 45 F C -0.019 175.794 175.800 0.021 0.000 1.115 45 F CA -1.832 56.172 58.000 0.008 0.000 1.160 45 F CB 0.400 39.400 39.000 -0.000 0.000 1.123 45 F HN 0.561 9.116 8.300 0.586 0.096 0.508 46 V N -1.292 118.706 119.914 0.140 0.000 2.769 46 V HA 0.616 4.985 4.120 0.139 -0.165 0.312 46 V C -1.826 174.351 176.094 0.139 0.000 1.061 46 V CA -2.369 60.010 62.300 0.132 0.000 0.931 46 V CB 3.162 35.050 31.823 0.108 0.000 1.010 46 V HN 0.173 8.403 8.190 0.067 0.000 0.433 47 D N 2.689 123.169 120.400 0.134 0.000 2.350 47 D HA 0.339 5.043 4.640 0.107 0.000 0.238 47 D C -1.868 174.490 176.300 0.097 0.000 0.989 47 D CA -1.817 52.247 54.000 0.107 0.000 0.921 47 D CB 3.473 44.320 40.800 0.077 0.000 1.297 47 D HN 0.683 9.028 8.370 0.131 0.103 0.490 48 K N 0.331 120.764 120.400 0.056 0.000 2.400 48 K HA 0.400 4.683 4.320 -0.063 0.000 0.246 48 K C -1.105 175.472 176.600 -0.039 0.000 0.995 48 K CA -3.485 52.791 56.287 -0.020 0.000 0.840 48 K CB 2.301 34.789 32.500 -0.019 0.000 1.293 48 K HN 0.104 8.388 8.250 0.057 0.000 0.445 49 P HA -0.094 4.299 4.420 -0.045 0.000 0.215 49 P C -0.466 176.808 177.300 -0.044 0.000 1.157 49 P CA 1.207 64.269 63.100 -0.063 0.000 0.863 49 P CB 0.740 32.388 31.700 -0.088 0.000 0.787 50 E N -1.760 118.411 120.200 -0.049 0.000 2.616 50 E HA 0.046 4.388 4.350 -0.013 0.000 0.347 50 E C -1.312 175.273 176.600 -0.024 0.000 1.058 50 E CA 0.301 56.685 56.400 -0.027 0.000 0.668 50 E CB -0.449 29.235 29.700 -0.026 0.000 1.401 50 E HN -0.293 8.023 8.360 -0.074 0.000 0.400 51 G N 4.406 113.202 108.800 -0.007 0.000 2.070 51 G HA2 -0.117 3.850 3.960 0.012 0.000 0.076 51 G HA3 -0.117 3.842 3.960 -0.002 0.000 0.076 51 G C -1.607 173.316 174.900 0.039 0.000 0.735 51 G CA -0.076 45.030 45.100 0.009 0.000 1.158 51 G HN -0.026 8.265 8.290 0.002 0.000 0.393 52 I N -0.516 120.096 120.570 0.070 0.000 8.632 52 I HA -0.335 4.141 4.170 0.230 -0.168 0.126 52 I C -1.833 174.340 176.117 0.093 0.000 1.745 52 I CA 1.551 62.934 61.300 0.138 0.000 2.187 52 I CB 0.381 38.468 38.000 0.145 0.000 3.663 52 I HN 0.139 8.378 8.210 0.048 0.000 0.213 53 T N -2.411 112.195 114.554 0.087 0.000 2.640 53 T HA 0.024 4.399 4.350 0.041 0.000 0.279 53 T C -1.068 173.650 174.700 0.029 0.000 1.995 53 T CA -0.735 61.394 62.100 0.049 0.000 0.943 53 T CB 0.457 69.352 68.868 0.046 0.000 2.141 53 T HN -0.242 8.065 8.240 0.107 -0.003 0.444 54 L N 0.074 121.306 121.223 0.015 0.000 2.275 54 L HA -0.155 4.179 4.340 -0.009 0.000 0.215 54 L C 0.924 177.789 176.870 -0.009 0.000 1.119 54 L CA 2.470 57.309 54.840 -0.002 0.000 0.790 54 L CB -0.051 42.007 42.059 -0.001 0.000 0.919 54 L HN 0.221 8.462 8.230 0.018 0.000 0.443 55 N N -1.591 117.110 118.700 0.003 0.000 2.216 55 N HA -0.262 4.471 4.740 -0.012 0.000 0.183 55 N C 1.417 176.914 175.510 -0.021 0.000 1.017 55 N CA 2.688 55.736 53.050 -0.003 0.000 0.861 55 N CB -0.675 37.820 38.487 0.013 0.000 0.986 55 N HN 0.099 8.454 8.380 0.015 0.034 0.428 56 D N -1.592 118.805 120.400 -0.006 0.000 2.144 56 D HA -0.249 4.337 4.640 -0.091 0.000 0.200 56 D C 2.017 178.221 176.300 -0.160 0.000 0.978 56 D CA 3.656 57.616 54.000 -0.067 0.000 0.833 56 D CB -0.049 40.795 40.800 0.074 0.000 0.961 56 D HN 0.050 8.436 8.370 0.026 0.000 0.470 57 T N -0.571 113.927 114.554 -0.093 0.000 2.708 57 T HA -0.493 3.779 4.350 -0.130 0.000 0.266 57 T C 1.677 176.313 174.700 -0.107 0.000 1.037 57 T CA 4.589 66.627 62.100 -0.104 0.000 1.146 57 T CB -0.179 68.647 68.868 -0.069 0.000 0.865 57 T HN -0.507 7.691 8.240 -0.048 0.013 0.435 58 A N 0.976 123.748 122.820 -0.081 0.000 1.940 58 A HA -0.328 3.950 4.320 -0.069 0.000 0.219 58 A C 2.061 179.594 177.584 -0.085 0.000 1.176 58 A CA 3.121 55.115 52.037 -0.072 0.000 0.631 58 A CB -0.863 18.107 19.000 -0.051 0.000 0.814 58 A HN -0.552 7.559 8.150 -0.065 0.000 0.446 59 D N -1.220 119.116 120.400 -0.107 0.000 2.149 59 D HA -0.108 4.481 4.640 -0.086 0.000 0.201 59 D C 2.359 178.560 176.300 -0.164 0.000 0.972 59 D CA 2.777 56.705 54.000 -0.120 0.000 0.835 59 D CB 0.244 40.969 40.800 -0.124 0.000 0.966 59 D HN -0.705 7.512 8.370 -0.108 0.089 0.476 60 L N -1.044 120.039 121.223 -0.233 0.000 1.994 60 L HA -0.400 3.763 4.340 -0.295 0.000 0.208 60 L C 1.992 178.781 176.870 -0.136 0.000 1.071 60 L CA 3.385 58.075 54.840 -0.251 0.000 0.745 60 L CB -0.040 41.840 42.059 -0.299 0.000 0.892 60 L HN 0.358 8.257 8.230 -0.242 0.187 0.431 61 T N -1.006 113.484 114.554 -0.106 0.000 2.684 61 T HA -0.491 3.829 4.350 -0.050 0.000 0.267 61 T C 1.594 176.263 174.700 -0.051 0.000 1.036 61 T CA 4.758 66.819 62.100 -0.065 0.000 1.148 61 T CB -0.136 68.695 68.868 -0.063 0.000 0.863 61 T HN -0.026 8.144 8.240 -0.118 0.000 0.436 62 E N 0.173 120.338 120.200 -0.059 0.000 2.171 62 E HA -0.296 4.032 4.350 -0.036 0.000 0.197 62 E C 1.625 178.202 176.600 -0.037 0.000 0.997 62 E CA 2.701 59.075 56.400 -0.045 0.000 0.810 62 E CB -0.187 29.485 29.700 -0.047 0.000 0.738 62 E HN -0.616 7.700 8.360 -0.072 0.000 0.467 63 M N -2.198 117.372 119.600 -0.050 0.000 2.200 63 M HA -0.222 4.241 4.480 -0.029 0.000 0.265 63 M C 1.123 177.411 176.300 -0.020 0.000 1.066 63 M CA 3.275 58.553 55.300 -0.038 0.000 1.127 63 M CB 0.463 33.029 32.600 -0.055 0.000 1.379 63 M HN -0.757 7.354 8.290 -0.070 0.136 0.420 64 I N -1.701 118.858 120.570 -0.018 0.000 2.617 64 I HA -0.422 3.753 4.170 0.008 0.000 0.256 64 I C 2.062 178.188 176.117 0.015 0.000 1.167 64 I CA 2.676 63.979 61.300 0.004 0.000 1.469 64 I CB -0.258 37.750 38.000 0.013 0.000 1.098 64 I HN -0.753 7.341 8.210 -0.033 0.096 0.436 65 S N 2.047 117.751 115.700 0.008 0.000 2.369 65 S HA -0.346 4.146 4.470 0.037 0.000 0.225 65 S C -0.088 174.518 174.600 0.011 0.000 1.043 65 S CA 6.162 64.372 58.200 0.016 0.000 1.074 65 S CB -2.196 61.006 63.200 0.003 0.000 0.962 65 S HN 0.419 8.701 8.310 -0.005 0.025 0.433 66 P HA -0.172 4.245 4.420 -0.005 0.000 0.218 66 P C -0.612 176.686 177.300 -0.003 0.000 1.152 66 P CA 2.329 65.427 63.100 -0.003 0.000 0.857 66 P CB -0.091 31.607 31.700 -0.004 0.000 0.787 67 V N -9.744 110.172 119.914 0.003 0.000 3.039 67 V HA 0.240 4.357 4.120 -0.005 0.000 0.369 67 V C -0.974 175.127 176.094 0.012 0.000 1.344 67 V CA -0.544 61.759 62.300 0.004 0.000 1.270 67 V CB -0.271 31.558 31.823 0.010 0.000 1.284 67 V HN -0.561 7.516 8.190 0.007 0.118 0.518 68 L N 0.077 121.308 121.223 0.013 0.000 2.577 68 L HA 0.132 4.500 4.340 0.046 0.000 0.225 68 L C 0.430 177.283 176.870 -0.027 0.000 1.053 68 L CA 1.103 55.961 54.840 0.030 0.000 0.866 68 L CB 1.880 43.984 42.059 0.076 0.000 1.132 68 L HN 0.106 8.162 8.230 0.008 0.178 0.486 69 D N -1.978 118.395 120.400 -0.046 0.000 2.561 69 D HA 0.088 4.622 4.640 -0.176 0.000 0.232 69 D C -0.325 175.901 176.300 -0.122 0.000 1.198 69 D CA 1.464 55.401 54.000 -0.105 0.000 0.826 69 D CB 0.290 41.054 40.800 -0.060 0.000 0.992 69 D HN -0.629 7.727 8.370 -0.022 0.000 0.490 70 T N -5.778 108.711 114.554 -0.109 0.000 3.604 70 T HA 0.150 4.433 4.350 -0.112 0.000 0.305 70 T C 0.218 174.864 174.700 -0.090 0.000 0.978 70 T CA -1.054 60.990 62.100 -0.094 0.000 0.999 70 T CB 0.041 68.876 68.868 -0.055 0.000 1.204 70 T HN -0.376 7.709 8.240 -0.091 0.100 0.476 71 I N 2.872 123.365 120.570 -0.128 0.000 3.585 71 I HA 0.068 4.213 4.170 -0.041 0.000 0.325 71 I C -0.964 175.087 176.117 -0.110 0.000 1.370 71 I CA -0.622 60.627 61.300 -0.085 0.000 1.298 71 I CB -1.966 36.012 38.000 -0.036 0.000 1.387 71 I HN 0.012 8.108 8.210 -0.190 0.000 0.466 72 K N 2.115 122.449 120.400 -0.110 0.000 2.126 72 K HA 0.187 4.547 4.320 -0.125 -0.115 0.257 72 K C -1.774 174.796 176.600 -0.050 0.000 1.007 72 K CA -1.987 54.241 56.287 -0.098 0.000 0.928 72 K CB 0.261 32.703 32.500 -0.097 0.000 1.013 72 K HN -0.790 7.307 8.250 -0.100 0.094 0.473 73 P HA 0.103 4.484 4.420 -0.065 0.000 0.282 73 P C -2.065 175.208 177.300 -0.044 0.000 1.274 73 P CA -0.053 63.020 63.100 -0.046 0.000 0.770 73 P CB 0.589 32.273 31.700 -0.026 0.000 0.867 74 D N 1.207 121.551 120.400 -0.092 0.000 3.222 74 D HA 0.013 4.658 4.640 0.008 0.000 0.198 74 D C -1.998 174.135 176.300 -0.277 0.000 1.360 74 D CA -0.494 53.463 54.000 -0.072 0.000 1.388 74 D CB 1.239 42.059 40.800 0.032 0.000 1.213 74 D HN -0.103 8.189 8.370 -0.129 0.000 0.717 75 P HA 0.233 4.428 4.420 -0.375 0.000 0.256 75 P C -0.749 176.521 177.300 -0.050 0.000 1.689 75 P CA -0.682 62.291 63.100 -0.212 0.000 1.124 75 P CB -0.930 30.707 31.700 -0.105 0.000 1.766 76 F N 4.842 124.722 119.950 -0.116 0.000 2.646 76 F HA -0.190 4.279 4.527 -0.095 0.000 0.363 76 F C 0.111 175.883 175.800 -0.047 0.000 1.143 76 F CA -2.904 55.031 58.000 -0.108 0.000 1.356 76 F CB -1.864 37.016 39.000 -0.200 0.000 1.055 76 F HN -0.617 7.153 8.300 -0.883 0.000 0.606 77 P HA -0.214 4.256 4.420 0.082 0.000 0.212 77 P C -0.667 176.707 177.300 0.124 0.000 1.178 77 P CA 1.427 64.595 63.100 0.113 0.000 0.915 77 P CB 0.534 32.287 31.700 0.088 0.000 0.788 78 E N -8.084 112.219 120.200 0.171 0.000 1.306 78 E HA -0.069 4.408 4.350 0.213 0.000 0.217 78 E C -1.114 175.626 176.600 0.234 0.000 1.057 78 E CA 0.249 56.762 56.400 0.188 0.000 1.133 78 E CB -0.186 29.584 29.700 0.118 0.000 4.662 78 E HN -0.280 8.192 8.360 0.186 0.000 0.697 79 Q N 1.845 121.753 119.800 0.180 0.000 2.641 79 Q HA -0.037 4.405 4.340 0.164 -0.004 0.225 79 Q C -1.737 174.402 176.000 0.231 0.000 1.309 79 Q CA 0.376 56.280 55.803 0.169 0.000 0.935 79 Q CB -1.356 27.444 28.738 0.103 0.000 1.557 79 Q HN 0.062 8.417 8.270 0.142 0.000 0.563 80 Y N 0.474 120.853 120.300 0.133 0.000 2.421 80 Y HA 0.149 4.911 4.550 0.094 -0.156 0.339 80 Y C -2.800 173.223 175.900 0.204 0.000 0.996 80 Y CA -1.057 57.117 58.100 0.123 0.000 1.046 80 Y CB 2.444 40.946 38.460 0.071 0.000 1.226 80 Y HN -0.321 8.101 8.280 0.280 0.026 0.445 81 F N 4.540 124.308 119.950 -0.303 0.000 2.470 81 F HA 0.278 4.488 4.527 -0.528 0.000 0.329 81 F C -1.629 174.016 175.800 -0.258 0.000 1.072 81 F CA -0.940 56.842 58.000 -0.364 0.000 0.989 81 F CB 4.511 43.424 39.000 -0.145 0.000 1.193 81 F HN 0.370 8.621 8.300 0.230 0.187 0.481 82 L N 1.316 122.348 121.223 -0.319 0.000 2.422 82 L HA 0.367 4.957 4.340 0.092 -0.195 0.264 82 L C -2.202 174.628 176.870 -0.067 0.000 0.984 82 L CA -1.203 53.592 54.840 -0.075 0.000 0.819 82 L CB 3.571 45.607 42.059 -0.039 0.000 1.330 82 L HN 0.051 7.849 8.230 -0.720 0.000 0.410 83 E N 4.952 125.156 120.200 0.006 0.000 2.352 83 E HA 0.299 4.619 4.350 -0.050 0.000 0.280 83 E C -2.603 173.954 176.600 -0.072 0.000 0.930 83 E CA -0.860 55.524 56.400 -0.027 0.000 0.765 83 E CB 4.717 34.425 29.700 0.013 0.000 1.219 83 E HN 0.741 9.030 8.360 0.046 0.098 0.434 84 I N 3.857 124.368 120.570 -0.099 0.000 2.433 84 I HA 0.398 4.588 4.170 -0.166 -0.120 0.292 84 I C -2.070 173.939 176.117 -0.180 0.000 1.001 84 I CA -1.287 59.929 61.300 -0.139 0.000 1.119 84 I CB 2.333 40.274 38.000 -0.100 0.000 1.289 84 I HN 0.285 8.444 8.210 -0.084 0.000 0.438 85 T N 7.737 122.120 114.554 -0.286 0.000 2.868 85 T HA 0.357 4.614 4.350 -0.155 0.000 0.306 85 T C -2.537 172.027 174.700 -0.227 0.000 1.224 85 T CA -1.081 60.861 62.100 -0.264 0.000 1.012 85 T CB 2.800 71.467 68.868 -0.335 0.000 1.221 85 T HN -0.108 7.911 8.240 -0.368 0.000 0.499 86 S N 2.072 117.721 115.700 -0.086 0.000 2.608 86 S HA 0.731 5.397 4.470 0.043 -0.171 0.291 86 S C -0.486 174.159 174.600 0.075 0.000 1.146 86 S CA -3.149 55.062 58.200 0.019 0.000 1.043 86 S CB 2.243 65.474 63.200 0.051 0.000 1.037 86 S HN -0.012 8.256 8.310 -0.070 0.000 0.520 87 P HA 0.133 4.686 4.420 0.222 0.000 0.217 87 P C 0.336 177.696 177.300 0.101 0.000 1.154 87 P CA 0.245 63.449 63.100 0.173 0.000 0.841 87 P CB 0.610 32.417 31.700 0.179 0.000 0.790 88 G N -0.628 108.220 108.800 0.080 0.000 4.861 88 G HA2 -0.444 3.548 3.960 0.052 0.000 0.226 88 G HA3 -0.444 3.548 3.960 0.054 0.000 0.226 88 G C -0.062 174.868 174.900 0.050 0.000 1.350 88 G CA 1.562 46.697 45.100 0.058 0.000 1.018 88 G HN 0.290 8.632 8.290 0.086 0.000 0.712 89 L N -1.787 119.467 121.223 0.051 0.000 1.719 89 L HA 0.106 4.468 4.340 0.038 0.000 0.119 89 L C -0.217 176.678 176.870 0.042 0.000 1.421 89 L CA 0.662 55.527 54.840 0.042 0.000 1.093 89 L CB 1.359 43.441 42.059 0.038 0.000 2.237 89 L HN 0.196 8.409 8.230 0.058 0.053 0.465 90 E N -3.709 116.516 120.200 0.042 0.000 1.292 90 E HA -0.049 4.329 4.350 0.048 0.000 0.214 90 E C -1.001 175.620 176.600 0.035 0.000 1.047 90 E CA 0.382 56.805 56.400 0.039 0.000 1.073 90 E CB 1.186 30.904 29.700 0.029 0.000 4.695 90 E HN -0.052 8.333 8.360 0.042 0.000 0.688 91 R N -0.018 120.499 120.500 0.029 0.000 3.021 91 R HA 0.285 4.638 4.340 0.022 0.000 0.206 91 R C -3.066 173.243 176.300 0.014 0.000 1.593 91 R CA -1.493 54.620 56.100 0.020 0.000 1.243 91 R CB 0.830 31.139 30.300 0.014 0.000 1.573 91 R HN -0.169 8.119 8.270 0.030 0.000 0.640 92 P HA 0.103 4.533 4.420 0.016 0.000 0.275 92 P C -0.463 176.837 177.300 -0.001 0.000 1.270 92 P CA -0.689 62.419 63.100 0.013 0.000 0.791 92 P CB 0.782 32.494 31.700 0.020 0.000 1.089 93 L N -2.000 119.219 121.223 -0.006 0.000 2.851 93 L HA 0.160 4.481 4.340 -0.032 0.000 0.237 93 L C 0.624 177.496 176.870 0.004 0.000 1.257 93 L CA -1.238 53.591 54.840 -0.018 0.000 1.061 93 L CB -1.298 40.742 42.059 -0.030 0.000 1.372 93 L HN 0.322 8.551 8.230 -0.002 0.000 0.493 94 K N 0.034 120.441 120.400 0.011 0.000 2.089 94 K HA -0.242 4.090 4.320 0.020 0.000 0.210 94 K C 0.127 176.749 176.600 0.037 0.000 1.048 94 K CA 1.953 58.253 56.287 0.022 0.000 0.926 94 K CB 0.146 32.659 32.500 0.021 0.000 0.714 94 K HN -0.129 8.029 8.250 0.009 0.098 0.448 95 T N -3.527 111.050 114.554 0.039 0.000 2.906 95 T HA 0.158 4.572 4.350 0.107 0.000 0.295 95 T C -0.909 173.828 174.700 0.061 0.000 1.075 95 T CA -1.301 60.842 62.100 0.072 0.000 1.005 95 T CB 3.033 71.935 68.868 0.057 0.000 1.136 95 T HN -0.749 7.492 8.240 0.020 0.011 0.498 96 K N 2.210 122.690 120.400 0.133 0.000 2.281 96 K HA -0.438 3.838 4.320 -0.073 0.000 0.203 96 K C 0.730 177.265 176.600 -0.108 0.000 1.046 96 K CA 3.274 59.554 56.287 -0.012 0.000 0.938 96 K CB 0.004 32.443 32.500 -0.101 0.000 0.737 96 K HN 0.752 9.143 8.250 0.235 0.000 0.458 97 D N -1.719 118.662 120.400 -0.031 0.000 2.149 97 D HA -0.206 4.418 4.640 -0.026 0.000 0.198 97 D C 1.611 177.873 176.300 -0.063 0.000 0.990 97 D CA 2.959 56.940 54.000 -0.032 0.000 0.839 97 D CB -0.473 40.327 40.800 -0.000 0.000 0.948 97 D HN 0.018 8.349 8.370 0.014 0.047 0.460 98 A N -0.414 122.364 122.820 -0.070 0.000 1.898 98 A HA -0.128 4.160 4.320 -0.053 0.000 0.214 98 A C 2.137 179.633 177.584 -0.148 0.000 1.183 98 A CA 2.806 54.797 52.037 -0.076 0.000 0.622 98 A CB -0.303 18.670 19.000 -0.046 0.000 0.824 98 A HN -0.308 7.691 8.150 -0.051 0.121 0.444 99 V N -0.121 119.638 119.914 -0.258 0.000 2.261 99 V HA -0.525 3.404 4.120 -0.318 0.000 0.246 99 V C 1.605 177.347 176.094 -0.586 0.000 1.047 99 V CA 4.125 66.141 62.300 -0.473 0.000 1.015 99 V CB -0.428 30.948 31.823 -0.745 0.000 0.642 99 V HN -0.790 7.192 8.190 -0.221 0.076 0.446 100 A N -3.387 119.075 122.820 -0.596 0.000 2.019 100 A HA -0.269 4.005 4.320 -0.076 0.000 0.219 100 A C 1.360 178.917 177.584 -0.045 0.000 1.164 100 A CA 2.370 54.302 52.037 -0.175 0.000 0.644 100 A CB -0.473 18.597 19.000 0.117 0.000 0.805 100 A HN 0.390 8.101 8.150 -0.554 0.106 0.449 101 G N -2.632 106.122 108.800 -0.077 0.000 2.411 101 G HA2 -0.049 3.908 3.960 -0.004 0.000 0.213 101 G HA3 -0.049 3.893 3.960 -0.029 0.000 0.213 101 G C 0.383 175.268 174.900 -0.026 0.000 1.166 101 G CA 0.071 45.153 45.100 -0.030 0.000 0.802 101 G HN -0.671 7.423 8.290 -0.124 0.122 0.533 102 A N 1.942 124.730 122.820 -0.052 0.000 1.849 102 A HA -0.180 4.132 4.320 -0.014 0.000 0.216 102 A C 0.477 178.059 177.584 -0.003 0.000 1.225 102 A CA 1.487 53.507 52.037 -0.029 0.000 0.653 102 A CB 0.113 19.085 19.000 -0.047 0.000 0.844 102 A HN -0.139 7.847 8.150 -0.091 0.109 0.453 103 V N -2.800 117.115 119.914 0.002 0.000 4.760 103 V HA -0.507 3.644 4.120 0.051 0.000 0.419 103 V C 0.521 176.637 176.094 0.038 0.000 0.686 103 V CA 1.663 63.985 62.300 0.037 0.000 1.642 103 V CB -2.048 29.805 31.823 0.050 0.000 1.965 103 V HN -0.411 7.763 8.190 -0.028 0.000 0.481 104 G N 4.738 113.566 108.800 0.048 0.000 2.145 104 G HA2 -0.324 3.668 3.960 0.053 0.000 0.145 104 G HA3 -0.324 3.660 3.960 0.040 0.000 0.145 104 G C -1.851 173.085 174.900 0.060 0.000 1.017 104 G CA -0.317 44.812 45.100 0.049 0.000 0.682 104 G HN 0.974 9.191 8.290 0.054 0.106 0.504 105 K N -1.090 119.354 120.400 0.074 0.000 2.395 105 K HA 0.328 4.709 4.320 0.103 0.000 0.247 105 K C -2.588 174.113 176.600 0.169 0.000 0.973 105 K CA -1.175 55.172 56.287 0.101 0.000 0.828 105 K CB 3.877 36.418 32.500 0.067 0.000 1.272 105 K HN -0.835 7.455 8.250 0.066 0.000 0.439 106 Y N 2.592 122.912 120.300 0.033 0.000 2.383 106 Y HA 0.029 4.712 4.550 0.050 -0.104 0.344 106 Y C -2.129 173.811 175.900 0.066 0.000 0.986 106 Y CA -0.468 57.661 58.100 0.047 0.000 1.175 106 Y CB 0.496 38.981 38.460 0.041 0.000 1.152 106 Y HN -0.265 8.169 8.280 0.258 0.000 0.511 107 I N 5.146 125.586 120.570 -0.218 0.000 2.740 107 I HA 0.330 4.559 4.170 -0.096 -0.117 0.303 107 I C -2.077 173.914 176.117 -0.210 0.000 1.044 107 I CA -1.860 59.343 61.300 -0.162 0.000 1.064 107 I CB 4.298 42.264 38.000 -0.057 0.000 1.249 107 I HN 0.989 8.999 8.210 -0.163 0.101 0.433 108 H N 5.155 124.112 119.070 -0.188 0.000 2.547 108 H HA 0.913 5.601 4.556 -0.093 -0.188 0.342 108 H C -1.381 173.932 175.328 -0.025 0.000 1.048 108 H CA -2.091 53.890 56.048 -0.113 0.000 1.204 108 H CB 2.242 31.930 29.762 -0.124 0.000 1.493 108 H HN 0.145 8.454 8.280 0.049 0.000 0.511 109 V N 4.363 124.099 119.914 -0.296 0.000 2.588 109 V HA 0.516 4.525 4.120 -0.531 -0.206 0.304 109 V C -0.945 174.984 176.094 -0.275 0.000 1.042 109 V CA -2.848 59.269 62.300 -0.305 0.000 0.877 109 V CB 2.180 33.994 31.823 -0.014 0.000 0.996 109 V HN -0.078 8.124 8.190 0.020 0.000 0.425 110 G N 4.089 112.682 108.800 -0.344 0.000 2.437 110 G HA2 0.668 4.617 3.960 -0.404 0.000 0.315 110 G HA3 0.668 4.456 3.960 -0.286 0.000 0.315 110 G C -1.605 173.139 174.900 -0.260 0.000 1.210 110 G CA -0.990 43.921 45.100 -0.316 0.000 0.943 110 G HN -0.464 7.481 8.290 -0.380 0.117 0.471 111 L N 3.293 124.388 121.223 -0.214 0.000 2.358 111 L HA 0.276 4.553 4.340 -0.106 0.000 0.268 111 L C 0.297 177.084 176.870 -0.139 0.000 1.032 111 L CA -1.039 53.739 54.840 -0.104 0.000 0.805 111 L CB 1.482 43.572 42.059 0.052 0.000 1.253 111 L HN 0.098 8.057 8.230 -0.281 0.102 0.452 112 Y N -1.568 118.709 120.300 -0.038 0.000 2.352 112 Y HA -0.327 4.200 4.550 -0.040 0.000 0.292 112 Y C 0.778 176.660 175.900 -0.030 0.000 1.136 112 Y CA 3.450 61.530 58.100 -0.034 0.000 1.227 112 Y CB 0.164 38.609 38.460 -0.025 0.000 0.991 112 Y HN 0.417 8.890 8.280 0.322 0.000 0.545 113 Q N -3.392 116.486 119.800 0.131 0.000 2.497 113 Q HA 0.108 4.484 4.340 0.060 0.000 0.180 113 Q C -1.360 174.666 176.000 0.043 0.000 0.778 113 Q CA 0.129 55.976 55.803 0.073 0.000 0.803 113 Q CB 3.222 32.003 28.738 0.072 0.000 1.129 113 Q HN -0.180 8.159 8.270 0.156 0.025 0.597 114 A N -3.980 118.884 122.820 0.074 0.000 2.592 114 A HA 0.074 4.605 4.320 0.108 -0.145 0.300 114 A C -2.170 175.514 177.584 0.166 0.000 0.994 114 A CA -0.232 51.874 52.037 0.115 0.000 0.707 114 A CB 1.257 20.308 19.000 0.086 0.000 1.273 114 A HN -0.462 7.741 8.150 0.088 0.000 0.413 115 I N 0.013 120.764 120.570 0.301 0.000 2.927 115 I HA 0.073 4.289 4.170 0.077 0.000 0.268 115 I C -0.563 175.543 176.117 -0.019 0.000 1.153 115 I CA 1.209 62.579 61.300 0.116 0.000 1.459 115 I CB 1.586 39.602 38.000 0.027 0.000 1.149 115 I HN 0.215 8.776 8.210 0.585 0.000 0.443 116 D N -0.128 120.277 120.400 0.008 0.000 3.060 116 D HA -0.008 4.586 4.640 -0.077 0.000 0.326 116 D C -1.224 175.088 176.300 0.021 0.000 1.253 116 D CA 0.266 54.210 54.000 -0.093 0.000 0.737 116 D CB 0.772 41.351 40.800 -0.368 0.000 1.260 116 D HN -0.510 7.999 8.370 0.231 0.000 0.542 117 K N -1.516 118.925 120.400 0.069 0.000 3.192 117 K HA -0.266 4.089 4.320 0.059 0.000 0.278 117 K C -1.836 174.833 176.600 0.115 0.000 1.164 117 K CA 1.190 57.521 56.287 0.074 0.000 0.816 117 K CB -1.042 31.490 32.500 0.052 0.000 1.256 117 K HN 0.243 8.531 8.250 0.064 0.000 0.497 118 Q N -1.899 118.013 119.800 0.186 0.000 2.386 118 Q HA 0.180 4.540 4.340 0.032 0.000 0.274 118 Q C -2.033 173.889 176.000 -0.131 0.000 1.011 118 Q CA -0.339 55.532 55.803 0.114 0.000 0.867 118 Q CB 2.714 31.632 28.738 0.301 0.000 1.409 118 Q HN -0.595 7.794 8.270 0.234 0.022 0.395 119 K N 2.979 123.189 120.400 -0.317 0.000 2.044 119 K HA -0.117 4.032 4.320 -0.286 0.000 0.204 119 K C -0.574 175.525 176.600 -0.836 0.000 1.045 119 K CA 2.310 58.350 56.287 -0.411 0.000 0.951 119 K CB 0.825 33.188 32.500 -0.229 0.000 0.738 119 K HN 0.156 8.276 8.250 -0.216 0.000 0.443 120 V N -1.607 117.853 119.914 -0.757 0.000 2.448 120 V HA 0.421 4.295 4.120 -0.810 -0.240 0.295 120 V C -1.943 173.793 176.094 -0.596 0.000 1.025 120 V CA -1.474 60.416 62.300 -0.684 0.000 0.859 120 V CB 2.802 34.487 31.823 -0.229 0.000 0.988 120 V HN -0.636 7.517 8.190 -0.497 -0.261 0.431 121 F N 5.960 125.939 119.950 0.049 0.000 2.613 121 F HA 0.451 5.043 4.527 0.108 0.000 0.314 121 F C -1.968 173.872 175.800 0.066 0.000 1.075 121 F CA -2.965 55.089 58.000 0.089 0.000 0.945 121 F CB 2.161 41.236 39.000 0.125 0.000 1.310 121 F HN -0.119 7.965 8.300 -0.360 0.000 0.467 122 E N -0.547 119.829 120.200 0.293 0.000 2.158 122 E HA 0.450 4.893 4.350 -0.060 -0.128 0.271 122 E C -0.625 176.019 176.600 0.074 0.000 0.911 122 E CA -1.062 55.367 56.400 0.048 0.000 0.767 122 E CB 2.528 32.271 29.700 0.071 0.000 1.120 122 E HN -0.144 8.417 8.360 0.336 0.000 0.405 123 G N 2.216 110.943 108.800 -0.122 0.000 2.720 123 G HA2 0.484 4.730 3.960 0.384 0.000 0.295 123 G HA3 0.484 4.555 3.960 0.149 -0.022 0.295 123 G C -2.391 172.595 174.900 0.143 0.000 1.437 123 G CA -0.069 45.119 45.100 0.146 0.000 0.886 123 G HN 0.962 8.942 8.290 -0.338 0.107 0.509 124 T N 4.728 119.485 114.554 0.338 0.000 2.771 124 T HA 0.274 4.982 4.350 0.314 -0.170 0.291 124 T C -0.841 173.947 174.700 0.147 0.000 0.954 124 T CA 0.655 62.928 62.100 0.289 0.000 1.045 124 T CB 1.302 70.327 68.868 0.262 0.000 0.917 124 T HN 0.005 8.443 8.240 0.329 0.000 0.484 125 L N 8.455 129.743 121.223 0.109 0.000 2.363 125 L HA 0.078 4.574 4.340 0.090 -0.102 0.286 125 L C -1.094 175.826 176.870 0.084 0.000 1.106 125 L CA 0.051 54.942 54.840 0.084 0.000 0.859 125 L CB 0.272 42.363 42.059 0.053 0.000 1.223 125 L HN 1.089 9.385 8.230 0.109 0.000 0.446 126 L N 8.483 129.757 121.223 0.084 0.000 2.179 126 L HA -0.063 4.316 4.340 0.064 0.000 0.208 126 L C -0.368 176.546 176.870 0.073 0.000 1.096 126 L CA 1.858 56.740 54.840 0.070 0.000 0.779 126 L CB 0.708 42.803 42.059 0.060 0.000 0.922 126 L HN 0.417 8.699 8.230 0.087 0.000 0.443 127 A N -5.836 117.044 122.820 0.099 0.000 2.567 127 A HA 0.105 4.493 4.320 0.114 0.000 0.291 127 A C -2.875 174.839 177.584 0.216 0.000 1.048 127 A CA -0.108 52.001 52.037 0.120 0.000 0.661 127 A CB 1.898 20.943 19.000 0.074 0.000 1.288 127 A HN -0.674 7.543 8.150 0.112 0.000 0.424 128 F N 0.715 120.658 119.950 -0.012 0.000 2.499 128 F HA 0.831 5.514 4.527 -0.025 -0.171 0.333 128 F C -1.414 174.365 175.800 -0.034 0.000 1.138 128 F CA -1.516 56.468 58.000 -0.027 0.000 0.945 128 F CB 2.584 41.560 39.000 -0.040 0.000 1.181 128 F HN 0.151 8.579 8.300 0.214 0.000 0.435 129 E N 7.772 127.733 120.200 -0.397 0.000 2.354 129 E HA 0.274 4.459 4.350 -0.275 0.000 0.283 129 E C -1.363 175.015 176.600 -0.370 0.000 0.938 129 E CA -0.545 55.672 56.400 -0.306 0.000 0.777 129 E CB 3.190 32.809 29.700 -0.134 0.000 1.222 129 E HN 0.664 8.723 8.360 -0.503 0.000 0.423 130 E N 4.758 124.776 120.200 -0.304 0.000 2.358 130 E HA -0.292 3.949 4.350 -0.180 0.000 0.246 130 E C -1.330 175.083 176.600 -0.311 0.000 1.127 130 E CA 0.622 56.879 56.400 -0.237 0.000 0.726 130 E CB -0.735 28.871 29.700 -0.157 0.000 1.272 130 E HN 0.782 8.989 8.360 -0.256 0.000 0.390 131 D N -4.653 115.460 120.400 -0.477 0.000 2.955 131 D HA -0.296 3.949 4.640 -0.657 0.000 0.226 131 D C -1.693 174.337 176.300 -0.450 0.000 1.178 131 D CA 1.448 55.157 54.000 -0.484 0.000 0.808 131 D CB -0.758 39.943 40.800 -0.165 0.000 1.099 131 D HN 0.347 8.411 8.370 -0.510 0.000 0.421 132 E N -5.042 114.758 120.200 -0.667 0.000 2.317 132 E HA 0.363 4.667 4.350 -0.077 0.000 0.270 132 E C -1.968 174.462 176.600 -0.284 0.000 0.885 132 E CA -1.687 54.531 56.400 -0.303 0.000 0.760 132 E CB 3.697 33.304 29.700 -0.155 0.000 1.227 132 E HN -0.912 6.780 8.360 -0.852 0.157 0.434 133 L N 0.652 121.983 121.223 0.181 0.000 2.294 133 L HA 0.800 5.593 4.340 0.502 -0.152 0.283 133 L C -0.582 176.383 176.870 0.159 0.000 1.015 133 L CA -1.488 53.575 54.840 0.372 0.000 0.831 133 L CB 0.733 43.064 42.059 0.454 0.000 1.217 133 L HN 0.034 8.377 8.230 0.187 0.000 0.420 134 T N 8.053 122.679 114.554 0.120 0.000 2.729 134 T HA 0.123 4.506 4.350 0.055 0.000 0.296 134 T C -0.945 173.805 174.700 0.084 0.000 0.928 134 T CA 1.679 63.823 62.100 0.073 0.000 1.045 134 T CB 0.348 69.245 68.868 0.048 0.000 0.902 134 T HN 0.290 8.613 8.240 0.139 0.000 0.500 135 M N 4.934 124.580 119.600 0.077 0.000 2.531 135 M HA 0.737 5.380 4.480 0.089 -0.109 0.286 135 M C -2.693 173.670 176.300 0.104 0.000 1.232 135 M CA -1.318 54.034 55.300 0.088 0.000 0.877 135 M CB 5.003 37.653 32.600 0.082 0.000 1.726 135 M HN 0.183 8.511 8.290 0.064 0.000 0.463 136 E N 2.323 122.589 120.200 0.110 0.000 2.089 136 E HA 0.462 5.031 4.350 0.108 -0.154 0.284 136 E C -1.164 175.515 176.600 0.131 0.000 1.023 136 E CA -1.345 55.115 56.400 0.100 0.000 0.819 136 E CB 1.806 31.540 29.700 0.055 0.000 1.076 136 E HN 0.041 8.468 8.360 0.111 0.000 0.396 137 Y N 4.589 124.898 120.300 0.014 0.000 2.316 137 Y HA 0.240 4.912 4.550 0.038 -0.099 0.324 137 Y C -1.946 173.998 175.900 0.073 0.000 1.267 137 Y CA -1.918 56.189 58.100 0.010 0.000 1.311 137 Y CB 2.036 40.420 38.460 -0.127 0.000 1.267 137 Y HN 0.619 9.088 8.280 0.316 0.000 0.516 138 M N 0.283 119.938 119.600 0.091 0.000 2.204 138 M HA 0.688 5.292 4.480 -0.213 -0.252 0.293 138 M C -1.509 174.916 176.300 0.208 0.000 0.994 138 M CA -0.705 54.610 55.300 0.024 0.000 0.925 138 M CB 3.333 36.012 32.600 0.132 0.000 1.577 138 M HN 0.104 8.501 8.290 0.301 0.074 0.439 139 D N 3.555 124.047 120.400 0.154 0.000 2.937 139 D HA 0.188 4.958 4.640 0.217 0.000 0.215 139 D C -1.796 174.591 176.300 0.145 0.000 1.274 139 D CA -0.035 54.107 54.000 0.238 0.000 0.869 139 D CB 3.458 44.512 40.800 0.423 0.000 1.675 139 D HN 0.195 8.566 8.370 0.001 0.000 0.538 140 K N 6.474 126.941 120.400 0.112 0.000 3.278 140 K HA -0.316 4.041 4.320 0.062 0.000 0.270 140 K C -0.143 176.488 176.600 0.052 0.000 0.955 140 K CA 0.976 57.308 56.287 0.076 0.000 0.723 140 K CB -0.905 31.644 32.500 0.081 0.000 1.382 140 K HN 0.585 8.904 8.250 0.115 0.000 0.461 141 T N -6.411 108.166 114.554 0.039 0.000 3.970 141 T HA -0.334 4.021 4.350 0.009 0.000 0.361 141 T C -1.611 173.087 174.700 -0.005 0.000 0.758 141 T CA 0.942 63.050 62.100 0.014 0.000 1.940 141 T CB -0.462 68.414 68.868 0.014 0.000 1.821 141 T HN 0.107 8.376 8.240 0.048 0.000 0.818 142 R N 0.510 120.994 120.500 -0.027 0.000 2.500 142 R HA 0.156 4.456 4.340 -0.068 0.000 0.299 142 R C -2.100 174.044 176.300 -0.259 0.000 1.038 142 R CA -0.816 55.231 56.100 -0.087 0.000 0.903 142 R CB 2.257 32.547 30.300 -0.016 0.000 1.177 142 R HN -0.358 7.836 8.270 -0.013 0.069 0.455 143 K N 6.932 127.191 120.400 -0.235 0.000 2.334 143 K HA 0.683 4.981 4.320 -0.422 -0.231 0.265 143 K C -0.786 175.627 176.600 -0.311 0.000 1.039 143 K CA -0.682 55.426 56.287 -0.298 0.000 0.920 143 K CB 0.913 33.326 32.500 -0.144 0.000 1.160 143 K HN 0.354 8.516 8.250 -0.147 0.000 0.451 144 K N 4.783 124.862 120.400 -0.536 0.000 2.439 144 K HA 0.344 4.603 4.320 -0.101 0.000 0.260 144 K C -2.440 174.155 176.600 -0.008 0.000 1.032 144 K CA -2.154 54.008 56.287 -0.208 0.000 0.882 144 K CB 4.469 36.961 32.500 -0.012 0.000 1.420 144 K HN 0.505 8.150 8.250 -1.009 0.000 0.455 145 T N 0.190 114.816 114.554 0.121 0.000 2.795 145 T HA 0.286 4.860 4.350 0.145 -0.136 0.282 145 T C -0.725 174.080 174.700 0.175 0.000 0.980 145 T CA -0.702 61.483 62.100 0.141 0.000 1.012 145 T CB 0.544 69.455 68.868 0.072 0.000 0.936 145 T HN 0.069 8.368 8.240 0.099 0.000 0.457 146 V N 6.480 126.476 119.914 0.136 0.000 3.012 146 V HA 0.345 4.468 4.120 0.006 0.000 0.307 146 V C -2.215 173.869 176.094 -0.016 0.000 1.166 146 V CA -2.562 59.746 62.300 0.012 0.000 0.974 146 V CB 4.639 36.365 31.823 -0.161 0.000 1.040 146 V HN 0.913 9.187 8.190 0.141 0.000 0.428 147 Q N 4.687 124.466 119.800 -0.035 0.000 2.256 147 Q HA 0.195 4.676 4.340 0.006 -0.137 0.254 147 Q C -1.073 174.908 176.000 -0.031 0.000 0.916 147 Q CA -0.728 55.064 55.803 -0.017 0.000 0.932 147 Q CB 1.458 30.187 28.738 -0.014 0.000 1.207 147 Q HN 0.208 8.450 8.270 -0.046 0.000 0.426 148 I N 3.400 123.975 120.570 0.009 0.000 2.378 148 I HA 0.483 4.641 4.170 -0.020 0.000 0.291 148 I C -1.503 174.667 176.117 0.088 0.000 0.992 148 I CA -4.248 57.066 61.300 0.023 0.000 1.154 148 I CB 0.075 38.094 38.000 0.031 0.000 1.315 148 I HN 0.010 8.245 8.210 0.040 0.000 0.448 149 P HA -0.115 4.367 4.420 0.103 0.000 0.302 149 P C -1.479 175.965 177.300 0.240 0.000 1.301 149 P CA -0.058 63.114 63.100 0.120 0.000 0.770 149 P CB 0.761 32.508 31.700 0.077 0.000 1.458 150 Y N -0.600 119.749 120.300 0.080 0.000 2.517 150 Y HA 0.264 4.893 4.550 0.132 0.000 0.346 150 Y C -1.250 174.696 175.900 0.076 0.000 1.113 150 Y CA 0.025 58.193 58.100 0.114 0.000 1.295 150 Y CB -0.109 38.447 38.460 0.160 0.000 1.094 150 Y HN -0.068 8.328 8.280 0.192 0.000 0.608 151 S N 2.989 118.570 115.700 -0.199 0.000 4.676 151 S HA 0.006 4.260 4.470 -0.361 0.000 0.039 151 S C -1.360 173.191 174.600 -0.081 0.000 0.861 151 S CA 0.444 58.495 58.200 -0.248 0.000 0.891 151 S CB -0.104 62.955 63.200 -0.235 0.000 0.375 151 S HN -0.216 8.074 8.310 -0.034 0.000 0.801 152 L N 1.245 122.462 121.223 -0.010 0.000 3.510 152 L HA 0.212 4.587 4.340 0.060 0.000 0.324 152 L C -1.496 175.424 176.870 0.084 0.000 1.307 152 L CA 0.172 55.045 54.840 0.055 0.000 1.011 152 L CB 1.325 43.425 42.059 0.068 0.000 1.422 152 L HN -0.432 7.798 8.230 -0.001 0.000 0.617 153 V N -2.008 117.937 119.914 0.052 0.000 2.385 153 V HA 0.190 4.323 4.120 0.022 0.000 0.269 153 V C -0.978 175.135 176.094 0.032 0.000 1.043 153 V CA 0.048 62.366 62.300 0.030 0.000 0.906 153 V CB 0.702 32.535 31.823 0.016 0.000 0.995 153 V HN -0.580 7.623 8.190 0.022 0.000 0.467 154 S N 7.356 123.035 115.700 -0.035 0.000 2.591 154 S HA 0.089 4.577 4.470 0.029 0.000 0.235 154 S C 0.356 174.874 174.600 -0.136 0.000 1.074 154 S CA 1.109 59.250 58.200 -0.099 0.000 0.925 154 S CB 0.970 63.890 63.200 -0.467 0.000 0.818 154 S HN 0.160 8.424 8.310 -0.076 0.000 0.535 155 K N 1.942 122.230 120.400 -0.186 0.000 2.877 155 K HA 0.167 4.425 4.320 -0.103 0.000 0.176 155 K C -2.280 174.144 176.600 -0.292 0.000 1.075 155 K CA -0.806 55.374 56.287 -0.178 0.000 0.939 155 K CB 0.958 33.359 32.500 -0.165 0.000 1.237 155 K HN -0.623 7.500 8.250 -0.211 0.000 0.607 156 A N 2.493 125.207 122.820 -0.177 0.000 2.252 156 A HA 0.904 5.279 4.320 -0.326 -0.251 0.309 156 A C -0.724 176.826 177.584 -0.057 0.000 1.285 156 A CA -1.396 50.536 52.037 -0.174 0.000 0.900 156 A CB 1.296 20.243 19.000 -0.088 0.000 1.157 156 A HN 0.003 8.091 8.150 -0.104 0.000 0.536 157 R N 2.827 123.341 120.500 0.023 0.000 2.771 157 R HA 0.487 4.865 4.340 0.063 0.000 0.274 157 R C -1.127 175.240 176.300 0.110 0.000 0.987 157 R CA -2.070 54.104 56.100 0.123 0.000 0.908 157 R CB 3.530 33.958 30.300 0.214 0.000 1.213 157 R HN 0.131 8.381 8.270 -0.035 0.000 0.468 158 L N 1.277 122.540 121.223 0.066 0.000 2.467 158 L HA -0.125 4.238 4.340 0.039 0.000 0.270 158 L C 0.022 176.928 176.870 0.061 0.000 1.205 158 L CA 1.288 56.158 54.840 0.051 0.000 0.828 158 L CB 0.106 42.190 42.059 0.042 0.000 1.101 158 L HN 0.290 8.554 8.230 0.057 0.000 0.479 159 A N 2.564 125.428 122.820 0.074 0.000 2.612 159 A HA 0.337 4.719 4.320 0.104 0.000 0.293 159 A C -2.780 174.944 177.584 0.234 0.000 1.075 159 A CA -0.437 51.676 52.037 0.127 0.000 0.680 159 A CB 3.353 22.389 19.000 0.061 0.000 1.279 159 A HN 0.093 8.288 8.150 0.075 0.000 0.411 160 V N -0.036 120.032 119.914 0.258 0.000 2.443 160 V HA 0.150 4.383 4.120 0.188 0.000 0.293 160 V C -1.417 174.731 176.094 0.089 0.000 1.021 160 V CA -1.141 61.265 62.300 0.177 0.000 0.848 160 V CB 3.421 35.291 31.823 0.079 0.000 0.998 160 V HN 0.290 8.619 8.190 0.232 0.000 0.424 161 K N 7.751 128.068 120.400 -0.138 0.000 2.315 161 K HA -0.133 3.698 4.320 -0.816 0.000 0.281 161 K C -0.608 175.852 176.600 -0.234 0.000 1.086 161 K CA 0.553 56.519 56.287 -0.535 0.000 1.042 161 K CB -0.349 31.730 32.500 -0.702 0.000 0.949 161 K HN 0.261 8.497 8.250 -0.023 0.000 0.450 162 L N 2.354 123.479 121.223 -0.163 0.000 0.600 162 L HA -0.368 3.934 4.340 -0.064 0.000 0.356 162 L C -0.603 176.236 176.870 -0.052 0.000 1.022 162 L CA 1.071 55.858 54.840 -0.089 0.000 1.223 162 L CB -0.050 41.951 42.059 -0.097 0.000 0.047 162 L HN 0.327 8.458 8.230 -0.166 0.000 0.094 163 L N -1.024 120.178 121.223 -0.035 0.000 2.362 163 L HA 0.109 4.439 4.340 -0.017 0.000 0.204 163 L C 0.164 177.020 176.870 -0.023 0.000 1.060 163 L CA 1.671 56.498 54.840 -0.022 0.000 0.827 163 L CB 0.136 42.186 42.059 -0.014 0.000 1.027 163 L HN 0.175 8.384 8.230 -0.036 0.000 0.474 164 E N 0.000 120.184 120.200 -0.027 0.000 2.725 164 E HA 0.000 4.339 4.350 -0.019 0.000 0.291 164 E CA 0.000 56.386 56.400 -0.024 0.000 0.976 164 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 164 E HN 0.000 8.342 8.360 -0.029 0.000 0.440