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 2jmg_1_A DATA FIRST_RESID 2 DATA SEQUENCE GARASRLSGG ELDKWEKIRL RPGGKKQYKL KHIVWASREL ERFAVNPGLL DATA SEQUENCE ETSEGCRQIL GQLQPSLQTG SEELRSLYNT IAVLYCVHQR IDVKDTKEAL DATA SEQUENCE DKIEEEQNKS KKKAQQAAAD TGNNSQVSQN Y 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.953 3.960 -0.012 0.000 0.244 2 G C 0.000 174.893 174.900 -0.012 0.000 0.946 2 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 3 A N 0.388 123.200 122.820 -0.013 0.000 2.420 3 A HA 0.366 4.679 4.320 -0.010 0.000 0.291 3 A C -0.322 177.255 177.584 -0.011 0.000 1.228 3 A CA -0.737 51.293 52.037 -0.012 0.000 0.933 3 A CB 0.992 19.984 19.000 -0.014 0.000 1.428 3 A HN -0.353 7.788 8.150 -0.015 0.000 0.493 4 R N -0.465 120.030 120.500 -0.009 0.000 2.758 4 R HA -0.167 4.170 4.340 -0.006 0.000 0.263 4 R C -0.041 176.254 176.300 -0.009 0.000 1.010 4 R CA -0.309 55.786 56.100 -0.008 0.000 1.114 4 R CB 0.509 30.806 30.300 -0.006 0.000 0.985 4 R HN 0.133 8.397 8.270 -0.009 0.000 0.439 5 A N 2.071 124.887 122.820 -0.007 0.000 2.547 5 A HA -0.113 4.201 4.320 -0.010 0.000 0.233 5 A C 0.136 177.714 177.584 -0.010 0.000 1.067 5 A CA 0.753 52.786 52.037 -0.007 0.000 0.763 5 A CB 0.197 19.195 19.000 -0.003 0.000 1.007 5 A HN -0.019 8.128 8.150 -0.005 0.000 0.506 6 S N -1.008 114.683 115.700 -0.014 0.000 3.760 6 S HA -0.288 4.165 4.470 -0.030 0.000 0.734 6 S C -0.193 174.393 174.600 -0.025 0.000 1.581 6 S CA 1.014 59.201 58.200 -0.022 0.000 1.575 6 S CB 0.637 63.827 63.200 -0.017 0.000 0.391 6 S HN -0.091 8.211 8.310 -0.014 0.000 0.901 7 R N -0.022 120.458 120.500 -0.033 0.000 2.716 7 R HA 0.040 4.365 4.340 -0.024 0.000 0.186 7 R C -0.477 175.808 176.300 -0.024 0.000 0.830 7 R CA 0.257 56.339 56.100 -0.029 0.000 1.059 7 R CB 0.532 30.810 30.300 -0.036 0.000 1.531 7 R HN 0.187 8.431 8.270 -0.044 0.000 0.633 8 L N -0.281 120.922 121.223 -0.035 0.000 2.473 8 L HA -0.092 4.245 4.340 -0.005 0.000 0.265 8 L C 0.329 177.193 176.870 -0.010 0.000 1.243 8 L CA 0.668 55.493 54.840 -0.025 0.000 0.822 8 L CB 0.125 42.142 42.059 -0.070 0.000 1.101 8 L HN -0.254 7.943 8.230 -0.054 0.000 0.507 9 S N -1.498 114.205 115.700 0.006 0.000 2.806 9 S HA 0.228 4.706 4.470 0.013 0.000 0.306 9 S C 0.886 175.504 174.600 0.031 0.000 1.167 9 S CA -1.147 57.062 58.200 0.015 0.000 0.847 9 S CB 2.191 65.399 63.200 0.013 0.000 1.216 9 S HN -0.099 8.218 8.310 0.011 0.000 0.532 10 G N 1.616 110.436 108.800 0.032 0.000 2.505 10 G HA2 -0.304 3.687 3.960 0.052 0.000 0.220 10 G HA3 -0.304 3.678 3.960 0.036 0.000 0.220 10 G C 1.171 176.099 174.900 0.046 0.000 1.145 10 G CA 2.192 47.318 45.100 0.042 0.000 0.761 10 G HN 0.474 8.779 8.290 0.026 0.000 0.571 11 G N 0.174 108.996 108.800 0.037 0.000 2.480 11 G HA2 -0.247 3.734 3.960 0.035 0.000 0.216 11 G HA3 -0.247 3.731 3.960 0.030 0.000 0.216 11 G C 1.648 176.577 174.900 0.049 0.000 1.200 11 G CA 1.563 46.685 45.100 0.037 0.000 0.782 11 G HN -0.112 8.185 8.290 0.030 0.010 0.554 12 E N 1.472 121.702 120.200 0.050 0.000 2.150 12 E HA -0.237 4.148 4.350 0.059 0.000 0.193 12 E C 2.125 178.790 176.600 0.108 0.000 0.985 12 E CA 2.266 58.704 56.400 0.062 0.000 0.814 12 E CB -0.404 29.322 29.700 0.043 0.000 0.752 12 E HN -0.509 7.875 8.360 0.040 0.000 0.466 13 L N -1.375 119.913 121.223 0.109 0.000 2.187 13 L HA -0.386 4.110 4.340 0.259 0.000 0.213 13 L C 1.350 178.330 176.870 0.183 0.000 1.100 13 L CA 3.069 58.016 54.840 0.179 0.000 0.765 13 L CB -0.062 42.078 42.059 0.134 0.000 0.904 13 L HN 0.474 8.658 8.230 0.076 0.092 0.437 14 D N -2.223 118.247 120.400 0.117 0.000 2.117 14 D HA -0.252 4.437 4.640 0.082 0.000 0.197 14 D C 1.338 177.692 176.300 0.089 0.000 0.987 14 D CA 3.240 57.293 54.000 0.087 0.000 0.829 14 D CB -0.112 40.723 40.800 0.058 0.000 0.961 14 D HN -0.539 7.747 8.370 0.095 0.141 0.460 15 K N -1.297 119.164 120.400 0.101 0.000 2.076 15 K HA -0.160 4.190 4.320 0.051 0.000 0.204 15 K C 1.518 178.194 176.600 0.126 0.000 1.051 15 K CA 2.769 59.108 56.287 0.086 0.000 0.949 15 K CB 0.517 33.058 32.500 0.068 0.000 0.726 15 K HN -0.671 7.641 8.250 0.104 0.000 0.443 16 W N -0.646 120.647 121.300 -0.012 0.000 2.342 16 W HA -0.395 4.231 4.660 -0.057 0.000 0.297 16 W C 0.802 177.364 176.519 0.071 0.000 1.213 16 W CA 2.736 60.078 57.345 -0.005 0.000 1.251 16 W CB 0.373 29.834 29.460 0.002 0.000 1.136 16 W HN -0.079 8.290 8.180 0.316 0.000 0.526 17 E N -5.947 114.282 120.200 0.047 0.000 2.478 17 E HA -0.024 4.461 4.350 -0.151 -0.226 0.194 17 E C 0.722 177.294 176.600 -0.048 0.000 1.045 17 E CA 0.717 57.093 56.400 -0.039 0.000 0.868 17 E CB 0.014 29.751 29.700 0.062 0.000 0.885 17 E HN -0.626 7.832 8.360 0.183 0.013 0.505 18 K N -1.614 118.770 120.400 -0.026 0.000 2.365 18 K HA -0.110 4.199 4.320 -0.019 0.000 0.197 18 K C 0.316 176.889 176.600 -0.044 0.000 1.042 18 K CA 0.845 57.119 56.287 -0.023 0.000 0.987 18 K CB 0.619 33.119 32.500 -0.001 0.000 0.779 18 K HN -0.446 7.591 8.250 0.003 0.215 0.484 19 I N -0.166 120.359 120.570 -0.076 0.000 2.441 19 I HA -0.159 3.989 4.170 -0.037 0.000 0.287 19 I C -0.890 175.207 176.117 -0.034 0.000 1.049 19 I CA 0.254 61.523 61.300 -0.051 0.000 1.381 19 I CB 0.754 38.695 38.000 -0.099 0.000 1.409 19 I HN -0.903 7.195 8.210 -0.116 0.043 0.523 20 R N 4.990 125.465 120.500 -0.041 0.000 2.404 20 R HA 0.134 4.542 4.340 -0.142 -0.154 0.291 20 R C 1.179 177.383 176.300 -0.159 0.000 1.025 20 R CA -0.571 55.467 56.100 -0.103 0.000 0.991 20 R CB 0.987 31.242 30.300 -0.075 0.000 1.053 20 R HN 0.143 8.397 8.270 -0.026 0.000 0.479 21 L N 1.666 122.692 121.223 -0.328 0.000 2.072 21 L HA -0.096 3.876 4.340 -0.614 0.000 0.205 21 L C 0.569 177.313 176.870 -0.209 0.000 1.079 21 L CA 2.255 56.826 54.840 -0.448 0.000 0.752 21 L CB 0.608 42.346 42.059 -0.536 0.000 0.906 21 L HN 0.476 8.381 8.230 -0.306 0.142 0.436 22 R N -3.838 116.573 120.500 -0.149 0.000 2.758 22 R HA 0.309 4.602 4.340 -0.080 0.000 0.265 22 R C -1.138 175.126 176.300 -0.061 0.000 1.016 22 R CA -2.176 53.870 56.100 -0.090 0.000 1.040 22 R CB 0.614 30.866 30.300 -0.081 0.000 1.152 22 R HN -0.833 7.342 8.270 -0.159 0.000 0.503 23 P HA -0.018 4.599 4.420 -0.023 -0.211 0.215 23 P C -0.213 177.070 177.300 -0.028 0.000 1.157 23 P CA 1.457 64.540 63.100 -0.027 0.000 0.859 23 P CB 0.613 32.303 31.700 -0.018 0.000 0.786 24 G N -3.850 104.933 108.800 -0.029 0.000 4.044 24 G HA2 0.198 4.143 3.960 -0.025 0.000 0.297 24 G HA3 0.198 4.145 3.960 -0.023 0.000 0.297 24 G C -0.551 174.330 174.900 -0.033 0.000 1.101 24 G CA -0.862 44.222 45.100 -0.027 0.000 0.884 24 G HN -0.323 7.949 8.290 -0.031 0.000 0.538 25 G N -0.920 107.854 108.800 -0.043 0.000 2.795 25 G HA2 0.422 4.357 3.960 -0.042 0.000 0.267 25 G HA3 0.422 4.346 3.960 -0.059 0.000 0.267 25 G C -1.057 173.812 174.900 -0.052 0.000 1.362 25 G CA -0.838 44.233 45.100 -0.049 0.000 1.048 25 G HN -0.919 7.273 8.290 -0.047 0.070 0.547 26 K N -2.585 117.781 120.400 -0.056 0.000 2.438 26 K HA 0.125 4.415 4.320 -0.050 0.000 0.206 26 K C -0.841 175.718 176.600 -0.069 0.000 1.081 26 K CA -0.616 55.639 56.287 -0.054 0.000 1.053 26 K CB 1.182 33.658 32.500 -0.041 0.000 0.908 26 K HN 0.044 8.259 8.250 -0.058 0.000 0.556 27 K N 0.769 121.114 120.400 -0.091 0.000 2.202 27 K HA 0.053 4.317 4.320 -0.094 0.000 0.264 27 K C -0.524 175.976 176.600 -0.167 0.000 1.010 27 K CA -0.206 56.009 56.287 -0.119 0.000 0.940 27 K CB 0.637 33.056 32.500 -0.134 0.000 0.983 27 K HN -0.489 7.707 8.250 -0.090 0.000 0.475 28 Q N -1.090 118.601 119.800 -0.180 0.000 2.882 28 Q HA 0.487 4.829 4.340 -0.280 -0.170 0.315 28 Q C -0.891 174.920 176.000 -0.316 0.000 1.004 28 Q CA -1.138 54.526 55.803 -0.232 0.000 0.777 28 Q CB 4.698 33.360 28.738 -0.127 0.000 1.506 28 Q HN 0.025 8.213 8.270 -0.137 0.000 0.489 29 Y N -1.371 118.717 120.300 -0.354 0.000 2.320 29 Y HA 0.052 4.524 4.550 -0.130 0.000 0.324 29 Y C -0.814 174.997 175.900 -0.149 0.000 1.190 29 Y CA 0.377 58.227 58.100 -0.417 0.000 1.215 29 Y CB 1.822 39.476 38.460 -1.344 0.000 1.221 29 Y HN -0.066 8.088 8.280 -0.211 0.000 0.486 30 K N -1.480 119.225 120.400 0.509 0.000 2.466 30 K HA 0.327 4.866 4.320 0.366 0.000 0.260 30 K C 0.192 177.132 176.600 0.566 0.000 1.011 30 K CA -1.982 54.540 56.287 0.393 0.000 0.871 30 K CB 3.624 36.203 32.500 0.132 0.000 1.404 30 K HN 0.265 9.211 8.250 1.159 0.000 0.450 31 L N 2.941 124.385 121.223 0.369 0.000 2.137 31 L HA -0.465 4.039 4.340 0.273 0.000 0.213 31 L C 1.284 178.267 176.870 0.188 0.000 1.085 31 L CA 3.781 58.774 54.840 0.255 0.000 0.760 31 L CB 0.144 42.287 42.059 0.140 0.000 0.893 31 L HN 0.892 9.296 8.230 0.289 0.000 0.434 32 K N -1.941 118.498 120.400 0.066 0.000 2.127 32 K HA -0.495 3.843 4.320 0.030 0.000 0.208 32 K C 2.512 179.138 176.600 0.044 0.000 1.047 32 K CA 3.520 59.784 56.287 -0.039 0.000 0.927 32 K CB -0.389 31.972 32.500 -0.232 0.000 0.716 32 K HN 0.021 8.274 8.250 0.049 0.025 0.450 33 H N -1.653 117.633 119.070 0.360 0.000 2.343 33 H HA -0.125 4.689 4.556 0.431 0.000 0.303 33 H C 2.230 177.817 175.328 0.431 0.000 1.068 33 H CA 3.726 60.056 56.048 0.470 0.000 1.359 33 H CB 0.276 30.436 29.762 0.662 0.000 1.402 33 H HN -0.040 8.156 8.280 0.073 0.127 0.515 34 I N -0.105 120.709 120.570 0.406 0.000 2.315 34 I HA -0.562 3.619 4.170 0.018 0.000 0.251 34 I C 1.276 177.467 176.117 0.124 0.000 1.125 34 I CA 4.198 65.556 61.300 0.097 0.000 1.392 34 I CB -0.754 37.173 38.000 -0.122 0.000 1.065 34 I HN -0.822 7.691 8.210 0.506 0.000 0.424 35 V N -1.863 118.157 119.914 0.176 0.000 2.379 35 V HA -0.351 3.816 4.120 0.078 0.000 0.243 35 V C 1.779 177.984 176.094 0.184 0.000 1.035 35 V CA 3.902 66.285 62.300 0.138 0.000 1.035 35 V CB -0.492 31.403 31.823 0.120 0.000 0.673 35 V HN -0.172 8.116 8.190 0.212 0.029 0.457 36 W N 1.070 122.427 121.300 0.094 0.000 2.338 36 W HA -0.475 4.231 4.660 0.076 0.000 0.304 36 W C 1.346 177.939 176.519 0.123 0.000 1.212 36 W CA 4.538 61.947 57.345 0.107 0.000 1.264 36 W CB -0.005 29.538 29.460 0.138 0.000 1.142 36 W HN -0.405 8.039 8.180 0.440 0.000 0.512 37 A N -1.687 121.326 122.820 0.321 0.000 1.841 37 A HA -0.444 3.782 4.320 -0.156 0.000 0.214 37 A C 1.598 179.143 177.584 -0.066 0.000 1.195 37 A CA 3.387 55.481 52.037 0.094 0.000 0.611 37 A CB -0.934 18.240 19.000 0.291 0.000 0.835 37 A HN 0.736 9.196 8.150 0.533 0.009 0.443 38 S N -1.596 114.102 115.700 -0.003 0.000 2.420 38 S HA -0.370 4.086 4.470 -0.023 0.000 0.237 38 S C 2.486 177.042 174.600 -0.073 0.000 1.023 38 S CA 3.625 61.808 58.200 -0.029 0.000 0.991 38 S CB -0.246 62.947 63.200 -0.012 0.000 0.792 38 S HN -0.602 7.742 8.310 0.056 0.000 0.488 39 R N -0.018 120.408 120.500 -0.122 0.000 2.066 39 R HA -0.081 4.194 4.340 -0.108 0.000 0.224 39 R C 2.163 178.309 176.300 -0.255 0.000 1.122 39 R CA 2.007 58.011 56.100 -0.161 0.000 0.974 39 R CB -0.046 30.166 30.300 -0.146 0.000 0.871 39 R HN -0.561 7.515 8.270 -0.112 0.127 0.435 40 E N 0.648 120.575 120.200 -0.455 0.000 2.049 40 E HA -0.253 3.787 4.350 -0.516 0.000 0.198 40 E C 2.916 179.407 176.600 -0.182 0.000 1.007 40 E CA 2.733 58.830 56.400 -0.504 0.000 0.809 40 E CB -0.551 28.598 29.700 -0.917 0.000 0.749 40 E HN -0.016 7.827 8.360 -0.566 0.177 0.450 41 L N -1.374 119.809 121.223 -0.068 0.000 2.081 41 L HA -0.394 4.072 4.340 0.211 0.000 0.212 41 L C 1.735 178.618 176.870 0.021 0.000 1.080 41 L CA 3.516 58.392 54.840 0.061 0.000 0.754 41 L CB -0.629 41.446 42.059 0.027 0.000 0.893 41 L HN 0.073 8.222 8.230 -0.135 0.000 0.433 42 E N -2.025 118.144 120.200 -0.052 0.000 2.209 42 E HA -0.368 4.050 4.350 -0.028 -0.085 0.196 42 E C 1.964 178.518 176.600 -0.078 0.000 0.993 42 E CA 2.863 59.230 56.400 -0.056 0.000 0.819 42 E CB -0.267 29.391 29.700 -0.070 0.000 0.745 42 E HN -0.522 7.683 8.360 -0.082 0.106 0.477 43 R N -2.927 117.483 120.500 -0.151 0.000 2.223 43 R HA -0.080 4.162 4.340 -0.164 0.000 0.198 43 R C 1.004 177.155 176.300 -0.250 0.000 0.984 43 R CA 0.737 56.696 56.100 -0.236 0.000 1.018 43 R CB 0.310 30.387 30.300 -0.371 0.000 0.945 43 R HN -0.230 7.770 8.270 -0.176 0.164 0.479 44 F N -1.493 118.422 119.950 -0.058 0.000 2.777 44 F HA 0.056 4.567 4.527 -0.026 0.000 0.291 44 F C -0.820 174.965 175.800 -0.026 0.000 1.187 44 F CA -1.390 56.589 58.000 -0.036 0.000 1.406 44 F CB -0.611 38.368 39.000 -0.036 0.000 0.982 44 F HN -0.812 7.322 8.300 0.005 0.169 0.509 45 A N -2.479 120.405 122.820 0.106 0.000 2.790 45 A HA -0.307 4.033 4.320 0.033 0.000 0.277 45 A C -1.289 176.333 177.584 0.064 0.000 1.435 45 A CA 0.981 53.058 52.037 0.066 0.000 0.877 45 A CB -1.464 17.576 19.000 0.066 0.000 1.007 45 A HN -0.090 7.976 8.150 0.041 0.109 0.613 46 V N -0.461 119.500 119.914 0.078 0.000 2.448 46 V HA 0.089 4.234 4.120 0.040 0.000 0.295 46 V C -1.040 175.073 176.094 0.030 0.000 1.025 46 V CA -2.243 60.090 62.300 0.055 0.000 0.859 46 V CB 1.788 33.653 31.823 0.069 0.000 0.988 46 V HN -0.132 8.069 8.190 0.100 0.050 0.431 47 N N 7.466 126.176 118.700 0.016 0.000 2.513 47 N HA 0.110 4.849 4.740 -0.001 0.000 0.268 47 N C -0.474 175.037 175.510 0.002 0.000 1.180 47 N CA -0.783 52.270 53.050 0.004 0.000 0.948 47 N CB 0.248 38.735 38.487 0.000 0.000 1.083 47 N HN 0.348 8.738 8.380 0.017 0.000 0.455 48 P HA 0.003 4.421 4.420 -0.004 0.000 0.239 48 P C 0.513 177.807 177.300 -0.010 0.000 1.184 48 P CA 1.052 64.147 63.100 -0.009 0.000 0.760 48 P CB 0.077 31.766 31.700 -0.018 0.000 0.884 49 G N -1.461 107.333 108.800 -0.011 0.000 2.956 49 G HA2 -0.043 3.957 3.960 -0.022 0.000 0.207 49 G HA3 -0.043 3.908 3.960 -0.016 0.000 0.207 49 G C 0.231 175.122 174.900 -0.015 0.000 1.162 49 G CA 0.492 45.582 45.100 -0.016 0.000 0.796 49 G HN 0.352 8.549 8.290 -0.009 0.088 0.527 50 L N -1.438 119.783 121.223 -0.004 0.000 2.477 50 L HA 0.098 4.437 4.340 -0.002 0.000 0.220 50 L C 0.675 177.554 176.870 0.014 0.000 1.106 50 L CA 0.607 55.450 54.840 0.005 0.000 0.851 50 L CB 0.237 42.305 42.059 0.015 0.000 0.994 50 L HN -0.809 7.312 8.230 -0.000 0.109 0.462 51 L N -3.889 117.341 121.223 0.012 0.000 2.552 51 L HA -0.148 4.241 4.340 0.081 0.000 0.227 51 L C -0.200 176.676 176.870 0.010 0.000 1.146 51 L CA 0.778 55.642 54.840 0.041 0.000 0.858 51 L CB -0.114 41.956 42.059 0.019 0.000 0.969 51 L HN -0.912 7.277 8.230 0.002 0.042 0.451 52 E N -3.555 116.605 120.200 -0.067 0.000 2.411 52 E HA 0.006 4.209 4.350 -0.245 0.000 0.228 52 E C -0.925 175.546 176.600 -0.215 0.000 1.169 52 E CA -1.005 55.296 56.400 -0.166 0.000 1.421 52 E CB -1.024 28.614 29.700 -0.103 0.000 1.333 52 E HN -0.617 7.646 8.360 -0.044 0.070 0.434 53 T N -1.294 113.118 114.554 -0.237 0.000 4.045 53 T HA 0.126 4.343 4.350 -0.221 0.000 0.399 53 T C -0.280 174.390 174.700 -0.051 0.000 1.270 53 T CA -0.531 61.472 62.100 -0.161 0.000 1.126 53 T CB 1.775 70.603 68.868 -0.068 0.000 1.272 53 T HN -0.461 7.569 8.240 -0.209 0.085 0.472 54 S N 8.522 124.196 115.700 -0.043 0.000 2.387 54 S HA -0.340 4.225 4.470 0.160 0.000 0.230 54 S C 1.163 175.896 174.600 0.222 0.000 1.035 54 S CA 3.752 62.001 58.200 0.083 0.000 1.014 54 S CB -0.247 62.942 63.200 -0.019 0.000 0.836 54 S HN 0.593 8.832 8.310 -0.118 0.000 0.466 55 E N 0.982 121.258 120.200 0.126 0.000 2.216 55 E HA -0.077 4.383 4.350 0.184 0.000 0.192 55 E C 2.421 179.076 176.600 0.091 0.000 0.988 55 E CA 1.720 58.194 56.400 0.124 0.000 0.834 55 E CB -0.021 29.717 29.700 0.064 0.000 0.772 55 E HN -0.593 7.784 8.360 0.057 0.016 0.479 56 G N -0.410 108.433 108.800 0.071 0.000 2.394 56 G HA2 -0.242 3.737 3.960 0.032 0.000 0.214 56 G HA3 -0.242 3.871 3.960 0.031 -0.135 0.214 56 G C 0.915 175.854 174.900 0.066 0.000 1.176 56 G CA 1.930 47.059 45.100 0.048 0.000 0.786 56 G HN -0.202 7.966 8.290 0.058 0.157 0.533 57 C N 1.569 120.945 119.300 0.125 0.000 2.418 57 C HA -0.425 4.086 4.460 0.085 0.000 0.280 57 C C 1.534 176.545 174.990 0.035 0.000 1.223 57 C CA 5.808 64.902 59.018 0.127 0.000 1.736 57 C CB -0.224 27.667 27.740 0.251 0.000 2.056 57 C HN -0.182 8.145 8.230 0.162 0.000 0.459 58 R N -1.462 119.034 120.500 -0.006 0.000 2.119 58 R HA -0.482 3.598 4.340 -0.435 0.000 0.246 58 R C 2.201 178.426 176.300 -0.125 0.000 1.146 58 R CA 3.480 59.413 56.100 -0.279 0.000 0.962 58 R CB -0.386 29.643 30.300 -0.452 0.000 0.863 58 R HN -0.628 7.770 8.270 0.213 0.000 0.442 59 Q N -1.798 117.978 119.800 -0.039 0.000 2.050 59 Q HA -0.258 4.068 4.340 -0.024 0.000 0.202 59 Q C 2.431 178.425 176.000 -0.009 0.000 0.980 59 Q CA 3.074 58.867 55.803 -0.017 0.000 0.840 59 Q CB -0.328 28.412 28.738 0.004 0.000 0.898 59 Q HN -0.633 7.624 8.270 -0.003 0.012 0.424 60 I N -0.524 120.045 120.570 -0.002 0.000 2.151 60 I HA -0.536 3.637 4.170 0.005 0.000 0.243 60 I C 1.907 178.036 176.117 0.020 0.000 1.080 60 I CA 3.454 64.758 61.300 0.007 0.000 1.339 60 I CB -0.209 37.800 38.000 0.016 0.000 1.039 60 I HN -0.536 7.591 8.210 0.003 0.086 0.409 61 L N -2.925 118.305 121.223 0.011 0.000 2.079 61 L HA -0.440 4.030 4.340 0.216 0.000 0.210 61 L C 2.455 179.430 176.870 0.175 0.000 1.081 61 L CA 2.903 57.804 54.840 0.101 0.000 0.752 61 L CB -0.926 41.062 42.059 -0.117 0.000 0.896 61 L HN -0.352 7.856 8.230 -0.036 0.000 0.433 62 G N -3.610 105.226 108.800 0.060 0.000 2.432 62 G HA2 -0.325 3.670 3.960 0.059 0.000 0.219 62 G HA3 -0.325 3.642 3.960 0.012 0.000 0.219 62 G C 0.486 175.397 174.900 0.018 0.000 1.135 62 G CA 1.557 46.680 45.100 0.039 0.000 0.767 62 G HN -0.535 7.642 8.290 0.013 0.121 0.550 63 Q N -1.379 118.425 119.800 0.007 0.000 2.119 63 Q HA -0.163 4.166 4.340 -0.019 0.000 0.201 63 Q C 1.397 177.367 176.000 -0.050 0.000 0.972 63 Q CA 2.225 58.016 55.803 -0.021 0.000 0.847 63 Q CB 0.141 28.863 28.738 -0.026 0.000 0.903 63 Q HN -0.495 7.661 8.270 0.013 0.122 0.433 64 L N -3.062 118.136 121.223 -0.042 0.000 2.446 64 L HA 0.015 4.267 4.340 -0.147 0.000 0.219 64 L C 1.656 178.424 176.870 -0.171 0.000 1.116 64 L CA 0.708 55.483 54.840 -0.108 0.000 0.844 64 L CB -0.549 41.467 42.059 -0.072 0.000 0.970 64 L HN -0.881 7.255 8.230 0.016 0.103 0.457 65 Q N 0.436 120.172 119.800 -0.105 0.000 2.029 65 Q HA -0.203 3.919 4.340 -0.364 0.000 0.209 65 Q C 0.197 176.103 176.000 -0.156 0.000 0.999 65 Q CA 5.176 60.882 55.803 -0.162 0.000 0.857 65 Q CB -2.144 26.584 28.738 -0.018 0.000 0.926 65 Q HN 0.017 8.128 8.270 -0.002 0.158 0.415 66 P HA -0.037 4.342 4.420 -0.069 0.000 0.239 66 P C -0.432 176.819 177.300 -0.081 0.000 1.184 66 P CA 1.315 64.371 63.100 -0.073 0.000 0.760 66 P CB -0.712 30.961 31.700 -0.046 0.000 0.884 67 S N -3.556 112.078 115.700 -0.110 0.000 2.512 67 S HA 0.129 4.557 4.470 -0.069 0.000 0.216 67 S C 1.281 175.808 174.600 -0.123 0.000 1.006 67 S CA 0.559 58.698 58.200 -0.100 0.000 0.915 67 S CB 1.435 64.571 63.200 -0.106 0.000 0.824 67 S HN -0.268 7.726 8.310 -0.134 0.236 0.497 68 L N 2.544 123.656 121.223 -0.186 0.000 2.187 68 L HA -0.436 3.776 4.340 -0.213 0.000 0.213 68 L C 2.059 178.857 176.870 -0.120 0.000 1.100 68 L CA 3.266 57.979 54.840 -0.211 0.000 0.765 68 L CB -0.666 41.195 42.059 -0.330 0.000 0.904 68 L HN -0.197 7.737 8.230 -0.211 0.169 0.437 69 Q N -1.797 117.948 119.800 -0.092 0.000 2.079 69 Q HA -0.191 4.117 4.340 -0.054 0.000 0.200 69 Q C 0.511 176.488 176.000 -0.037 0.000 0.974 69 Q CA 2.588 58.357 55.803 -0.057 0.000 0.840 69 Q CB 0.448 29.159 28.738 -0.046 0.000 0.898 69 Q HN 0.374 8.554 8.270 -0.100 0.030 0.430 70 T N -4.128 110.405 114.554 -0.035 0.000 3.516 70 T HA 0.274 4.619 4.350 -0.007 0.000 0.245 70 T C -0.920 173.776 174.700 -0.005 0.000 1.077 70 T CA -1.386 60.706 62.100 -0.013 0.000 1.222 70 T CB 0.371 69.236 68.868 -0.005 0.000 1.045 70 T HN -0.572 7.544 8.240 -0.047 0.096 0.585 71 G N 1.022 109.813 108.800 -0.014 0.000 2.372 71 G HA2 0.330 4.301 3.960 0.018 0.000 0.323 71 G HA3 0.330 4.296 3.960 -0.030 -0.024 0.323 71 G C -0.569 174.358 174.900 0.045 0.000 1.152 71 G CA -1.029 44.072 45.100 0.003 0.000 0.906 71 G HN -0.772 7.502 8.290 -0.027 0.000 0.460 72 S N 3.957 119.714 115.700 0.095 0.000 2.617 72 S HA -0.040 4.480 4.470 0.084 0.000 0.255 72 S C 1.082 175.764 174.600 0.136 0.000 1.318 72 S CA -0.339 57.931 58.200 0.116 0.000 0.978 72 S CB 1.043 64.332 63.200 0.148 0.000 0.961 72 S HN 0.080 8.460 8.310 0.117 0.000 0.582 73 E N 1.089 121.370 120.200 0.134 0.000 2.267 73 E HA -0.341 4.074 4.350 0.110 0.000 0.197 73 E C 2.478 179.215 176.600 0.229 0.000 0.998 73 E CA 3.159 59.643 56.400 0.140 0.000 0.830 73 E CB -0.279 29.487 29.700 0.109 0.000 0.751 73 E HN 0.644 9.073 8.360 0.116 0.000 0.491 74 E N -1.001 119.387 120.200 0.314 0.000 2.016 74 E HA -0.267 4.459 4.350 0.627 0.000 0.190 74 E C 1.784 178.682 176.600 0.497 0.000 0.985 74 E CA 3.012 59.717 56.400 0.509 0.000 0.802 74 E CB -0.298 29.707 29.700 0.509 0.000 0.762 74 E HN 0.085 8.567 8.360 0.270 0.041 0.448 75 L N -0.170 121.249 121.223 0.327 0.000 2.012 75 L HA -0.405 3.816 4.340 -0.198 0.000 0.210 75 L C 1.757 178.692 176.870 0.107 0.000 1.073 75 L CA 3.182 58.035 54.840 0.022 0.000 0.748 75 L CB -0.139 41.856 42.059 -0.107 0.000 0.891 75 L HN -0.709 7.737 8.230 0.359 0.000 0.431 76 R N -2.498 118.081 120.500 0.131 0.000 2.091 76 R HA -0.434 3.963 4.340 0.095 0.000 0.238 76 R C 2.381 178.807 176.300 0.210 0.000 1.136 76 R CA 3.038 59.218 56.100 0.133 0.000 0.959 76 R CB -0.738 29.619 30.300 0.095 0.000 0.856 76 R HN -0.116 8.234 8.270 0.133 0.000 0.437 77 S N 0.126 115.977 115.700 0.252 0.000 2.353 77 S HA -0.300 4.263 4.470 0.155 0.000 0.222 77 S C 1.777 176.601 174.600 0.375 0.000 1.035 77 S CA 3.618 61.975 58.200 0.262 0.000 1.025 77 S CB -0.342 62.994 63.200 0.227 0.000 0.902 77 S HN -0.639 7.832 8.310 0.268 0.000 0.440 78 L N 1.228 122.740 121.223 0.482 0.000 1.990 78 L HA -0.388 4.243 4.340 0.486 0.000 0.213 78 L C 1.719 178.743 176.870 0.256 0.000 1.072 78 L CA 3.177 58.244 54.840 0.378 0.000 0.755 78 L CB -1.206 40.984 42.059 0.218 0.000 0.889 78 L HN -0.439 8.106 8.230 0.525 0.000 0.432 79 Y N -0.411 119.943 120.300 0.088 0.000 2.102 79 Y HA -0.547 4.015 4.550 0.019 0.000 0.280 79 Y C 2.133 178.072 175.900 0.066 0.000 1.178 79 Y CA 4.036 62.162 58.100 0.043 0.000 1.146 79 Y CB -0.200 38.269 38.460 0.014 0.000 0.968 79 Y HN 0.021 8.490 8.280 0.315 0.000 0.504 80 N N -4.858 113.945 118.700 0.172 0.000 2.396 80 N HA -0.170 4.581 4.740 0.018 0.000 0.180 80 N C 1.397 176.962 175.510 0.092 0.000 1.028 80 N CA 2.191 55.300 53.050 0.098 0.000 0.893 80 N CB -0.347 38.225 38.487 0.142 0.000 0.967 80 N HN -0.358 8.182 8.380 0.269 0.001 0.440 81 T N 2.554 117.199 114.554 0.152 0.000 2.684 81 T HA -0.199 4.234 4.350 0.137 0.000 0.253 81 T C 1.561 176.316 174.700 0.091 0.000 1.057 81 T CA 4.439 66.645 62.100 0.176 0.000 1.162 81 T CB 0.082 69.160 68.868 0.351 0.000 0.868 81 T HN -0.419 7.760 8.240 0.196 0.179 0.409 82 I N 1.561 122.180 120.570 0.082 0.000 2.315 82 I HA -0.469 3.741 4.170 0.067 0.000 0.251 82 I C 1.234 177.352 176.117 0.002 0.000 1.125 82 I CA 4.256 65.581 61.300 0.040 0.000 1.392 82 I CB -0.631 37.379 38.000 0.017 0.000 1.065 82 I HN 0.366 8.646 8.210 0.116 0.000 0.424 83 A N -0.995 121.771 122.820 -0.090 0.000 1.972 83 A HA -0.214 4.034 4.320 -0.120 0.000 0.219 83 A C 1.954 179.530 177.584 -0.013 0.000 1.169 83 A CA 3.174 55.144 52.037 -0.112 0.000 0.635 83 A CB -0.865 17.996 19.000 -0.231 0.000 0.810 83 A HN -0.424 7.629 8.150 -0.113 0.028 0.446 84 V N -1.653 118.232 119.914 -0.049 0.000 2.649 84 V HA -0.270 3.802 4.120 -0.081 0.000 0.248 84 V C 1.631 177.744 176.094 0.031 0.000 1.054 84 V CA 3.178 65.416 62.300 -0.104 0.000 1.073 84 V CB -0.004 31.519 31.823 -0.500 0.000 0.699 84 V HN -0.031 7.974 8.190 -0.057 0.151 0.463 85 L N 0.727 122.006 121.223 0.095 0.000 2.095 85 L HA -0.209 4.140 4.340 0.016 0.000 0.204 85 L C 1.073 177.884 176.870 -0.099 0.000 1.080 85 L CA 2.490 57.323 54.840 -0.012 0.000 0.759 85 L CB -0.463 41.544 42.059 -0.085 0.000 0.914 85 L HN -0.578 7.602 8.230 0.077 0.096 0.439 86 Y N 0.067 120.325 120.300 -0.069 0.000 2.193 86 Y HA -0.462 4.119 4.550 0.051 0.000 0.285 86 Y C 1.555 177.435 175.900 -0.033 0.000 1.166 86 Y CA 4.045 62.133 58.100 -0.020 0.000 1.181 86 Y CB -0.347 38.099 38.460 -0.025 0.000 0.976 86 Y HN 0.457 8.734 8.280 0.173 0.108 0.520 87 C N -2.788 116.460 119.300 -0.086 0.000 2.446 87 C HA -0.284 4.013 4.460 -0.272 0.000 0.279 87 C C 1.556 176.441 174.990 -0.175 0.000 1.366 87 C CA 3.521 62.447 59.018 -0.153 0.000 1.763 87 C CB -1.228 26.499 27.740 -0.022 0.000 1.929 87 C HN -0.194 8.068 8.230 0.071 0.011 0.509 88 V N 0.448 120.246 119.914 -0.193 0.000 2.515 88 V HA -0.333 3.724 4.120 -0.106 0.000 0.250 88 V C 1.578 177.532 176.094 -0.233 0.000 1.058 88 V CA 3.882 66.055 62.300 -0.212 0.000 1.064 88 V CB -0.345 31.323 31.823 -0.258 0.000 0.675 88 V HN -0.285 7.644 8.190 -0.179 0.153 0.461 89 H N -2.590 116.403 119.070 -0.127 0.000 2.547 89 H HA 0.065 4.564 4.556 -0.094 0.000 0.272 89 H C 1.495 176.705 175.328 -0.196 0.000 0.971 89 H CA 0.998 56.962 56.048 -0.140 0.000 1.245 89 H CB 0.127 29.811 29.762 -0.130 0.000 1.440 89 H HN -0.628 7.314 8.280 -0.362 0.120 0.540 90 Q N -0.790 118.877 119.800 -0.221 0.000 2.365 90 Q HA 0.006 4.237 4.340 -0.181 0.000 0.203 90 Q C -0.091 175.826 176.000 -0.137 0.000 0.929 90 Q CA -0.911 54.741 55.803 -0.252 0.000 0.948 90 Q CB 0.402 28.835 28.738 -0.508 0.000 1.043 90 Q HN -0.434 7.548 8.270 -0.320 0.095 0.505 91 R N -2.746 117.696 120.500 -0.096 0.000 3.261 91 R HA -0.349 3.966 4.340 -0.042 0.000 0.257 91 R C -1.370 174.897 176.300 -0.054 0.000 1.014 91 R CA 0.850 56.917 56.100 -0.056 0.000 0.681 91 R CB -2.628 27.650 30.300 -0.036 0.000 1.155 91 R HN -0.243 7.878 8.270 -0.096 0.091 0.424 92 I N -1.075 119.455 120.570 -0.066 0.000 2.465 92 I HA 0.102 4.254 4.170 -0.030 0.000 0.291 92 I C -1.374 174.726 176.117 -0.030 0.000 1.014 92 I CA -0.991 60.283 61.300 -0.043 0.000 1.093 92 I CB 2.178 40.152 38.000 -0.043 0.000 1.267 92 I HN 0.280 8.342 8.210 -0.087 0.095 0.431 93 D N 6.901 127.291 120.400 -0.016 0.000 2.396 93 D HA 0.164 4.795 4.640 -0.014 0.000 0.225 93 D C -0.895 175.400 176.300 -0.009 0.000 1.121 93 D CA -0.710 53.283 54.000 -0.012 0.000 0.853 93 D CB 0.459 41.254 40.800 -0.008 0.000 1.043 93 D HN 0.094 8.456 8.370 -0.013 0.000 0.500 94 V N 0.058 119.965 119.914 -0.012 0.000 2.617 94 V HA 0.376 4.494 4.120 -0.002 0.000 0.298 94 V C -0.463 175.626 176.094 -0.010 0.000 1.048 94 V CA -1.918 60.377 62.300 -0.008 0.000 0.964 94 V CB 2.096 33.914 31.823 -0.008 0.000 1.004 94 V HN 0.026 8.206 8.190 -0.017 0.000 0.466 95 K N 1.301 121.697 120.400 -0.007 0.000 2.262 95 K HA -0.108 4.205 4.320 -0.013 0.000 0.200 95 K C -0.774 175.819 176.600 -0.012 0.000 1.049 95 K CA 1.454 57.735 56.287 -0.010 0.000 0.979 95 K CB 0.681 33.176 32.500 -0.008 0.000 0.773 95 K HN 0.543 8.791 8.250 -0.003 0.000 0.474 96 D N -8.328 112.070 120.400 -0.004 0.000 2.769 96 D HA 0.182 5.010 4.640 0.001 -0.187 0.309 96 D C 0.295 176.609 176.300 0.023 0.000 1.315 96 D CA -0.854 53.146 54.000 0.000 0.000 0.780 96 D CB 0.926 41.716 40.800 -0.016 0.000 1.312 96 D HN -0.843 7.500 8.370 -0.001 0.027 0.437 97 T N 0.894 115.473 114.554 0.042 0.000 2.607 97 T HA -0.539 3.867 4.350 0.093 0.000 0.267 97 T C 1.427 176.146 174.700 0.032 0.000 1.049 97 T CA 5.988 68.126 62.100 0.063 0.000 1.162 97 T CB 0.027 68.932 68.868 0.062 0.000 0.863 97 T HN -0.031 8.219 8.240 0.018 0.000 0.424 98 K N 1.743 122.155 120.400 0.021 0.000 2.020 98 K HA -0.434 3.903 4.320 0.029 0.000 0.212 98 K C 1.968 178.578 176.600 0.016 0.000 1.050 98 K CA 3.630 59.929 56.287 0.020 0.000 0.929 98 K CB -0.390 32.118 32.500 0.013 0.000 0.714 98 K HN 0.085 8.343 8.250 0.012 0.000 0.443 99 E N -1.638 118.568 120.200 0.011 0.000 2.114 99 E HA -0.395 3.961 4.350 0.010 0.000 0.199 99 E C 2.403 179.010 176.600 0.013 0.000 1.008 99 E CA 2.988 59.394 56.400 0.010 0.000 0.810 99 E CB -0.170 29.533 29.700 0.005 0.000 0.739 99 E HN -0.308 8.382 8.360 0.008 -0.326 0.456 100 A N -0.962 121.864 122.820 0.011 0.000 1.865 100 A HA -0.295 4.038 4.320 0.021 0.000 0.217 100 A C 2.052 179.639 177.584 0.005 0.000 1.191 100 A CA 3.110 55.154 52.037 0.011 0.000 0.623 100 A CB -0.495 18.504 19.000 -0.001 0.000 0.826 100 A HN -0.346 7.721 8.150 0.011 0.090 0.444 101 L N -2.086 119.133 121.223 -0.006 0.000 1.971 101 L HA -0.567 3.740 4.340 -0.055 0.000 0.215 101 L C 2.204 179.080 176.870 0.010 0.000 1.072 101 L CA 3.498 58.332 54.840 -0.010 0.000 0.758 101 L CB -0.634 41.442 42.059 0.028 0.000 0.889 101 L HN -0.552 7.679 8.230 0.001 0.000 0.433 102 D N -3.859 116.553 120.400 0.019 0.000 2.351 102 D HA -0.255 4.399 4.640 0.023 0.000 0.216 102 D C 1.861 178.173 176.300 0.021 0.000 0.968 102 D CA 3.133 57.145 54.000 0.021 0.000 0.899 102 D CB -0.272 40.540 40.800 0.019 0.000 0.907 102 D HN -0.314 8.068 8.370 0.020 0.000 0.514 103 K N -0.677 119.738 120.400 0.024 0.000 2.063 103 K HA -0.113 4.226 4.320 0.033 0.000 0.204 103 K C 2.440 179.072 176.600 0.052 0.000 1.039 103 K CA 2.166 58.475 56.287 0.037 0.000 0.957 103 K CB 0.582 33.108 32.500 0.043 0.000 0.764 103 K HN -0.498 7.549 8.250 0.021 0.216 0.447 104 I N 1.200 121.799 120.570 0.049 0.000 2.335 104 I HA -0.543 3.700 4.170 0.122 0.000 0.251 104 I C 1.498 177.613 176.117 -0.004 0.000 1.129 104 I CA 3.924 65.242 61.300 0.030 0.000 1.402 104 I CB -0.334 37.609 38.000 -0.096 0.000 1.069 104 I HN 0.379 8.610 8.210 0.035 0.000 0.424 105 E N -1.595 118.605 120.200 0.001 0.000 2.160 105 E HA -0.457 3.892 4.350 -0.001 0.000 0.195 105 E C 2.281 178.890 176.600 0.015 0.000 0.991 105 E CA 3.373 59.778 56.400 0.007 0.000 0.810 105 E CB -0.467 29.244 29.700 0.018 0.000 0.742 105 E HN -0.244 8.098 8.360 0.004 0.021 0.466 106 E N -2.321 117.893 120.200 0.024 0.000 2.158 106 E HA -0.195 4.167 4.350 0.021 0.000 0.191 106 E C 2.266 178.885 176.600 0.032 0.000 0.982 106 E CA 2.720 59.135 56.400 0.026 0.000 0.823 106 E CB -0.016 29.700 29.700 0.028 0.000 0.766 106 E HN -0.543 7.693 8.360 0.027 0.140 0.468 107 E N -0.772 119.456 120.200 0.047 0.000 2.152 107 E HA -0.201 4.185 4.350 0.059 0.000 0.192 107 E C 2.875 179.499 176.600 0.040 0.000 0.983 107 E CA 2.474 58.912 56.400 0.063 0.000 0.818 107 E CB -0.314 29.463 29.700 0.127 0.000 0.758 107 E HN -0.761 7.500 8.360 0.050 0.130 0.467 108 Q N -0.971 118.839 119.800 0.017 0.000 2.167 108 Q HA -0.267 4.075 4.340 0.003 0.000 0.202 108 Q C 2.191 178.197 176.000 0.010 0.000 0.970 108 Q CA 2.949 58.755 55.803 0.004 0.000 0.855 108 Q CB -0.312 28.419 28.738 -0.011 0.000 0.911 108 Q HN -0.309 7.948 8.270 0.012 0.020 0.438 109 N N -0.118 118.591 118.700 0.014 0.000 2.272 109 N HA -0.284 4.462 4.740 0.010 0.000 0.185 109 N C 1.543 177.062 175.510 0.014 0.000 1.014 109 N CA 3.341 56.398 53.050 0.013 0.000 0.870 109 N CB -0.049 38.446 38.487 0.014 0.000 0.975 109 N HN -0.425 7.852 8.380 0.015 0.112 0.433 110 K N -1.462 118.950 120.400 0.019 0.000 2.148 110 K HA -0.218 4.112 4.320 0.017 0.000 0.204 110 K C 1.406 178.016 176.600 0.017 0.000 1.050 110 K CA 2.579 58.878 56.287 0.019 0.000 0.942 110 K CB 0.038 32.553 32.500 0.026 0.000 0.724 110 K HN -0.670 7.448 8.250 0.022 0.145 0.446 111 S N -1.681 114.029 115.700 0.016 0.000 2.456 111 S HA 0.024 4.502 4.470 0.013 0.000 0.224 111 S C 0.845 175.450 174.600 0.009 0.000 1.035 111 S CA 2.520 60.727 58.200 0.013 0.000 0.940 111 S CB 0.625 63.833 63.200 0.013 0.000 0.799 111 S HN -0.437 7.748 8.310 0.017 0.135 0.508 112 K N 2.418 122.823 120.400 0.008 0.000 2.103 112 K HA -0.369 3.954 4.320 0.005 0.000 0.207 112 K C 1.635 178.239 176.600 0.006 0.000 1.048 112 K CA 3.335 59.626 56.287 0.006 0.000 0.930 112 K CB 0.025 32.529 32.500 0.006 0.000 0.716 112 K HN -0.006 8.171 8.250 0.009 0.078 0.444 113 K N -3.121 117.283 120.400 0.007 0.000 2.209 113 K HA -0.281 4.043 4.320 0.006 0.000 0.204 113 K C 2.137 178.741 176.600 0.006 0.000 1.048 113 K CA 3.164 59.455 56.287 0.007 0.000 0.940 113 K CB -0.226 32.279 32.500 0.008 0.000 0.729 113 K HN -0.582 7.662 8.250 0.009 0.011 0.451 114 K N -1.441 118.964 120.400 0.007 0.000 2.166 114 K HA -0.115 4.209 4.320 0.006 0.000 0.201 114 K C 1.857 178.460 176.600 0.005 0.000 1.052 114 K CA 2.172 58.462 56.287 0.006 0.000 0.969 114 K CB 0.293 32.797 32.500 0.007 0.000 0.761 114 K HN -0.519 7.587 8.250 0.008 0.148 0.459 115 A N -0.916 121.907 122.820 0.005 0.000 2.015 115 A HA -0.224 4.098 4.320 0.004 0.000 0.219 115 A C 1.955 179.541 177.584 0.003 0.000 1.163 115 A CA 2.647 54.686 52.037 0.004 0.000 0.646 115 A CB -0.836 18.166 19.000 0.003 0.000 0.806 115 A HN 0.127 8.205 8.150 0.006 0.076 0.448 116 Q N -1.465 118.337 119.800 0.003 0.000 2.079 116 Q HA -0.477 3.864 4.340 0.002 0.000 0.200 116 Q C 2.050 178.052 176.000 0.003 0.000 0.974 116 Q CA 3.524 59.329 55.803 0.003 0.000 0.840 116 Q CB -0.159 28.581 28.738 0.003 0.000 0.898 116 Q HN -0.071 8.168 8.270 0.004 0.033 0.430 117 Q N -1.132 118.670 119.800 0.003 0.000 2.181 117 Q HA -0.271 4.070 4.340 0.003 0.000 0.205 117 Q C 0.439 176.441 176.000 0.002 0.000 0.980 117 Q CA 2.691 58.496 55.803 0.003 0.000 0.862 117 Q CB -0.425 28.315 28.738 0.003 0.000 0.905 117 Q HN -0.131 8.141 8.270 0.003 0.000 0.429 118 A N -3.611 119.210 122.820 0.002 0.000 1.943 118 A HA -0.108 4.213 4.320 0.002 0.000 0.213 118 A C 1.131 178.716 177.584 0.001 0.000 1.181 118 A CA 1.569 53.607 52.037 0.002 0.000 0.653 118 A CB -0.031 18.970 19.000 0.002 0.000 0.833 118 A HN -0.713 7.310 8.150 0.003 0.129 0.451 119 A N -0.709 122.111 122.820 0.001 0.000 1.986 119 A HA -0.181 4.317 4.320 0.001 -0.178 0.220 119 A C 0.910 178.495 177.584 0.001 0.000 1.171 119 A CA 2.473 54.511 52.037 0.001 0.000 0.640 119 A CB -0.520 18.481 19.000 0.001 0.000 0.811 119 A HN -0.206 7.865 8.150 0.002 0.080 0.451 120 A N -3.700 119.121 122.820 0.001 0.000 2.032 120 A HA -0.232 4.088 4.320 0.001 0.000 0.221 120 A C 1.095 178.679 177.584 0.001 0.000 1.165 120 A CA 2.217 54.255 52.037 0.001 0.000 0.645 120 A CB 0.112 19.113 19.000 0.001 0.000 0.807 120 A HN -0.398 7.732 8.150 0.001 0.021 0.453 121 D N -4.148 116.252 120.400 0.001 0.000 2.414 121 D HA 0.116 4.757 4.640 0.000 0.000 0.237 121 D C 0.372 176.672 176.300 0.000 0.000 0.975 121 D CA 1.120 55.120 54.000 0.000 0.000 0.917 121 D CB 1.642 42.442 40.800 0.001 0.000 1.061 121 D HN -0.139 8.069 8.370 0.001 0.162 0.480 122 T N 3.102 117.656 114.554 0.000 0.000 2.767 122 T HA 0.281 4.631 4.350 -0.000 0.000 0.284 122 T C -0.812 173.888 174.700 -0.000 0.000 0.973 122 T CA -0.149 61.950 62.100 0.000 0.000 0.996 122 T CB 0.649 69.517 68.868 0.000 0.000 0.927 122 T HN -0.162 8.078 8.240 0.001 0.000 0.456 123 G N 4.061 112.861 108.800 -0.000 0.000 2.605 123 G HA2 0.175 4.135 3.960 -0.001 0.000 0.296 123 G HA3 0.175 4.135 3.960 -0.001 0.000 0.296 123 G C -1.540 173.359 174.900 -0.001 0.000 1.304 123 G CA -0.235 44.864 45.100 -0.001 0.000 0.941 123 G HN -0.072 8.218 8.290 -0.001 0.000 0.475 124 N N -0.975 117.725 118.700 -0.001 0.000 2.476 124 N HA 0.391 5.130 4.740 -0.002 0.000 0.276 124 N C -0.599 174.910 175.510 -0.002 0.000 1.204 124 N CA -0.341 52.707 53.050 -0.002 0.000 0.974 124 N CB 1.449 39.935 38.487 -0.002 0.000 1.204 124 N HN 0.390 8.769 8.380 -0.001 0.000 0.543 125 N N -0.407 118.292 118.700 -0.002 0.000 2.890 125 N HA 0.357 5.095 4.740 -0.002 0.000 0.317 125 N C -1.677 173.831 175.510 -0.002 0.000 1.355 125 N CA -0.702 52.346 53.050 -0.002 0.000 0.803 125 N CB 1.828 40.313 38.487 -0.002 0.000 1.465 125 N HN 0.326 8.705 8.380 -0.002 0.000 0.591 126 S N -0.693 115.006 115.700 -0.002 0.000 2.672 126 S HA 0.155 4.624 4.470 -0.002 0.000 0.276 126 S C -1.161 173.438 174.600 -0.002 0.000 1.207 126 S CA 0.060 58.258 58.200 -0.002 0.000 1.002 126 S CB 0.729 63.927 63.200 -0.002 0.000 0.998 126 S HN 0.023 8.331 8.310 -0.002 0.000 0.542 127 Q N 2.032 121.831 119.800 -0.002 0.000 2.387 127 Q HA 0.416 4.755 4.340 -0.002 0.000 0.273 127 Q C -1.714 174.286 176.000 -0.001 0.000 1.089 127 Q CA -0.593 55.209 55.803 -0.001 0.000 0.824 127 Q CB 1.561 30.298 28.738 -0.001 0.000 1.367 127 Q HN 0.100 8.368 8.270 -0.002 0.000 0.443 128 V N 1.240 121.154 119.914 -0.000 0.000 2.971 128 V HA 0.157 4.278 4.120 0.002 0.000 0.281 128 V C -1.667 174.427 176.094 0.001 0.000 1.470 128 V CA 0.130 62.430 62.300 0.001 0.000 0.966 128 V CB 1.823 33.646 31.823 -0.000 0.000 1.156 128 V HN 0.067 8.256 8.190 -0.001 0.000 0.441 129 S N 5.620 121.321 115.700 0.003 0.000 2.810 129 S HA 0.623 5.093 4.470 0.000 0.000 0.315 129 S C -1.989 172.615 174.600 0.006 0.000 1.138 129 S CA -0.329 57.873 58.200 0.004 0.000 0.889 129 S CB 2.641 65.845 63.200 0.007 0.000 1.236 129 S HN 0.357 8.669 8.310 0.004 0.000 0.548 130 Q N -0.058 119.746 119.800 0.007 0.000 2.482 130 Q HA 0.296 4.646 4.340 0.017 0.000 0.286 130 Q C -2.152 173.863 176.000 0.025 0.000 1.007 130 Q CA -0.592 55.218 55.803 0.012 0.000 0.801 130 Q CB 1.275 30.012 28.738 -0.002 0.000 1.455 130 Q HN 0.161 8.434 8.270 0.005 0.000 0.398 131 N N 1.725 120.455 118.700 0.051 0.000 2.640 131 N HA 0.300 5.099 4.740 0.099 0.000 0.262 131 N C -1.680 173.949 175.510 0.198 0.000 1.174 131 N CA 0.335 53.450 53.050 0.109 0.000 0.791 131 N CB 0.268 38.817 38.487 0.104 0.000 1.279 131 N HN 0.411 8.821 8.380 0.049 0.000 0.535 132 Y N 0.000 120.300 120.300 0.001 0.000 2.660 132 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 132 Y CA 0.000 58.100 58.100 0.001 0.000 1.940 132 Y CB 0.000 38.461 38.460 0.001 0.000 1.050 132 Y HN 0.000 8.277 8.280 -0.004 0.000 0.758