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 2k9a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDALEGESFA LSFSSASDAE FDAVVGYLED IIMDDEFQLL QRNFMDKYYL DATA SEQUENCE EFEDTEENKL IYTPIFNEYI SLVEKYIEEQ LLQRIPEFNM AAFTTTLQHH DATA SEQUENCE KDEVAGDIFD MLLTFTDFLA FKEMFLDYRA EKEGRG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.473 4.480 -0.012 0.000 0.227 1 M C 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 D N 0.737 121.128 120.400 -0.016 0.000 2.927 2 D HA 0.884 5.511 4.640 -0.021 0.000 0.219 2 D C -2.071 174.217 176.300 -0.020 0.000 1.248 2 D CA -0.160 53.829 54.000 -0.018 0.000 0.861 2 D CB 1.942 42.733 40.800 -0.015 0.000 1.677 2 D HN 0.878 9.239 8.370 -0.015 0.000 0.511 3 A N 2.725 125.531 122.820 -0.024 0.000 2.583 3 A HA 0.363 4.671 4.320 -0.021 0.000 0.289 3 A C -2.161 175.405 177.584 -0.029 0.000 1.151 3 A CA -0.402 51.620 52.037 -0.026 0.000 0.695 3 A CB 1.466 20.449 19.000 -0.028 0.000 1.290 3 A HN 0.157 8.291 8.150 -0.027 0.000 0.419 4 L N 0.663 121.870 121.223 -0.028 0.000 2.377 4 L HA 0.337 4.657 4.340 -0.034 0.000 0.270 4 L C -1.225 175.625 176.870 -0.032 0.000 0.991 4 L CA 0.507 55.329 54.840 -0.029 0.000 0.851 4 L CB 0.866 42.913 42.059 -0.020 0.000 1.218 4 L HN 0.105 8.320 8.230 -0.024 0.000 0.420 5 E N 5.659 125.830 120.200 -0.049 0.000 2.246 5 E HA 0.294 4.624 4.350 -0.032 0.000 0.266 5 E C -0.860 175.699 176.600 -0.067 0.000 0.880 5 E CA -0.038 56.328 56.400 -0.056 0.000 0.762 5 E CB 0.958 30.608 29.700 -0.084 0.000 1.180 5 E HN 0.394 8.719 8.360 -0.058 0.000 0.416 6 G N 3.569 112.356 108.800 -0.023 0.000 2.936 6 G HA2 -0.099 3.877 3.960 0.025 0.000 0.227 6 G HA3 -0.099 3.853 3.960 -0.013 0.000 0.227 6 G C -1.529 173.398 174.900 0.044 0.000 3.708 6 G CA 0.682 45.787 45.100 0.008 0.000 0.519 6 G HN -0.002 8.286 8.290 -0.003 0.000 0.369 7 E N 2.965 123.211 120.200 0.077 0.000 3.777 7 E HA 0.037 4.416 4.350 0.048 0.000 0.247 7 E C -0.574 176.071 176.600 0.073 0.000 1.256 7 E CA 0.305 56.740 56.400 0.059 0.000 1.786 7 E CB 0.805 30.527 29.700 0.037 0.000 1.722 7 E HN 0.188 8.615 8.360 0.111 0.000 0.810 8 S N -1.190 114.562 115.700 0.087 0.000 2.556 8 S HA 0.048 4.545 4.470 0.044 0.000 0.216 8 S C -0.524 174.134 174.600 0.096 0.000 0.970 8 S CA -0.303 57.938 58.200 0.070 0.000 0.912 8 S CB 0.688 63.919 63.200 0.051 0.000 0.790 8 S HN 0.132 8.496 8.310 0.090 0.000 0.504 9 F N 3.057 123.006 119.950 -0.002 0.000 2.502 9 F HA -0.191 4.337 4.527 0.002 0.000 0.371 9 F C -0.727 175.076 175.800 0.005 0.000 1.083 9 F CA 0.096 58.097 58.000 0.001 0.000 1.174 9 F CB 0.214 39.214 39.000 0.000 0.000 1.096 9 F HN -0.628 7.765 8.300 0.264 0.066 0.545 10 A N 6.228 128.723 122.820 -0.542 0.000 3.277 10 A HA -0.235 3.859 4.320 -0.377 0.000 0.654 10 A C -2.089 175.415 177.584 -0.133 0.000 0.495 10 A CA 0.429 52.237 52.037 -0.381 0.000 0.233 10 A CB -0.062 18.703 19.000 -0.390 0.000 3.774 10 A HN 0.286 8.073 8.150 -0.606 0.000 0.535 11 L N -0.637 120.538 121.223 -0.079 0.000 2.187 11 L HA -0.113 4.209 4.340 -0.029 0.000 0.197 11 L C 1.178 178.019 176.870 -0.048 0.000 1.090 11 L CA 1.419 56.242 54.840 -0.028 0.000 0.781 11 L CB 0.471 42.542 42.059 0.020 0.000 0.956 11 L HN 0.520 8.704 8.230 -0.078 0.000 0.463 12 S N -4.953 110.705 115.700 -0.070 0.000 2.490 12 S HA 0.011 4.350 4.470 -0.219 0.000 0.280 12 S C -0.619 173.704 174.600 -0.462 0.000 1.048 12 S CA 0.241 58.271 58.200 -0.283 0.000 1.263 12 S CB 1.363 64.318 63.200 -0.408 0.000 1.053 12 S HN -0.178 8.143 8.310 0.017 0.000 0.538 13 F N 3.305 123.245 119.950 -0.017 0.000 2.375 13 F HA 0.151 4.681 4.527 0.004 0.000 0.361 13 F C -0.800 174.990 175.800 -0.017 0.000 1.117 13 F CA -0.877 57.118 58.000 -0.009 0.000 1.037 13 F CB 0.790 39.784 39.000 -0.010 0.000 1.192 13 F HN -0.473 7.938 8.300 0.184 0.000 0.452 14 S N 3.126 118.902 115.700 0.127 0.000 2.480 14 S HA 0.221 4.721 4.470 0.049 0.000 0.286 14 S C -0.777 173.896 174.600 0.122 0.000 1.180 14 S CA -0.130 58.127 58.200 0.096 0.000 1.075 14 S CB 1.196 64.463 63.200 0.112 0.000 0.996 14 S HN 0.411 8.781 8.310 0.100 0.000 0.487 15 S N 5.049 120.815 115.700 0.110 0.000 6.434 15 S HA -0.070 4.536 4.470 0.128 -0.059 0.095 15 S C -0.403 174.282 174.600 0.141 0.000 1.248 15 S CA 1.811 60.082 58.200 0.119 0.000 1.312 15 S CB -0.098 63.160 63.200 0.096 0.000 1.909 15 S HN -0.059 8.302 8.310 0.085 0.000 0.583 16 A N 2.097 124.986 122.820 0.115 0.000 2.216 16 A HA -0.094 4.362 4.320 0.225 0.000 0.214 16 A C 1.213 178.885 177.584 0.147 0.000 1.160 16 A CA 1.912 54.041 52.037 0.154 0.000 0.725 16 A CB -0.605 18.452 19.000 0.095 0.000 0.784 16 A HN 0.512 8.711 8.150 0.082 0.000 0.472 17 S N -1.742 114.015 115.700 0.094 0.000 2.329 17 S HA -0.181 4.295 4.470 0.010 0.000 0.215 17 S C 0.175 174.883 174.600 0.179 0.000 1.031 17 S CA 3.019 61.250 58.200 0.052 0.000 0.985 17 S CB 0.372 63.502 63.200 -0.117 0.000 0.917 17 S HN -0.014 8.343 8.310 0.083 0.002 0.441 18 D N -4.220 116.337 120.400 0.262 0.000 2.148 18 D HA -0.017 4.782 4.640 0.264 0.000 0.577 18 D C 0.118 176.574 176.300 0.261 0.000 0.879 18 D CA 0.982 55.158 54.000 0.295 0.000 1.108 18 D CB 0.372 41.386 40.800 0.356 0.000 1.442 18 D HN -0.304 8.206 8.370 0.234 0.000 0.437 19 A N 1.438 124.401 122.820 0.238 0.000 1.841 19 A HA -0.127 4.286 4.320 0.155 0.000 0.214 19 A C 1.362 179.040 177.584 0.156 0.000 1.195 19 A CA 2.991 55.134 52.037 0.177 0.000 0.611 19 A CB -0.405 18.690 19.000 0.159 0.000 0.835 19 A HN 0.130 8.428 8.150 0.247 0.000 0.443 20 E N -0.659 119.642 120.200 0.167 0.000 2.072 20 E HA -0.248 4.172 4.350 0.117 0.000 0.190 20 E C 2.149 178.852 176.600 0.170 0.000 0.982 20 E CA 2.131 58.618 56.400 0.145 0.000 0.803 20 E CB 0.046 29.821 29.700 0.126 0.000 0.755 20 E HN -0.574 7.786 8.360 0.174 0.105 0.453 21 F N -0.218 119.785 119.950 0.089 0.000 2.065 21 F HA -0.411 4.242 4.527 0.211 0.000 0.298 21 F C 1.681 177.527 175.800 0.076 0.000 1.112 21 F CA 3.932 61.987 58.000 0.092 0.000 1.212 21 F CB 0.070 39.031 39.000 -0.065 0.000 0.975 21 F HN -0.506 8.002 8.300 0.346 0.000 0.476 22 D N -1.351 119.259 120.400 0.350 0.000 2.144 22 D HA -0.363 4.450 4.640 0.290 0.000 0.199 22 D C 2.131 178.468 176.300 0.062 0.000 0.984 22 D CA 3.858 57.990 54.000 0.220 0.000 0.834 22 D CB -0.586 40.311 40.800 0.161 0.000 0.955 22 D HN -0.459 8.115 8.370 0.341 0.000 0.465 23 A N -0.486 122.342 122.820 0.013 0.000 1.917 23 A HA -0.276 3.889 4.320 -0.257 0.000 0.219 23 A C 2.107 179.528 177.584 -0.272 0.000 1.182 23 A CA 3.038 54.978 52.037 -0.161 0.000 0.633 23 A CB -0.674 18.297 19.000 -0.048 0.000 0.819 23 A HN -0.627 7.486 8.150 0.080 0.085 0.448 24 V N -1.608 118.272 119.914 -0.058 0.000 2.358 24 V HA -0.549 3.632 4.120 0.102 0.000 0.246 24 V C 1.942 178.022 176.094 -0.023 0.000 1.047 24 V CA 3.979 66.256 62.300 -0.038 0.000 1.035 24 V CB -0.155 31.543 31.823 -0.208 0.000 0.658 24 V HN -0.374 7.726 8.190 0.002 0.091 0.452 25 V N -0.137 119.804 119.914 0.045 0.000 2.392 25 V HA -0.488 3.726 4.120 0.156 0.000 0.249 25 V C 2.024 178.123 176.094 0.009 0.000 1.059 25 V CA 4.539 66.898 62.300 0.100 0.000 1.051 25 V CB -0.990 30.936 31.823 0.172 0.000 0.658 25 V HN -0.510 7.639 8.190 0.071 0.084 0.455 26 G N -1.074 107.660 108.800 -0.110 0.000 2.404 26 G HA2 -0.279 3.788 3.960 -0.080 0.000 0.215 26 G HA3 -0.279 3.512 3.960 -0.282 0.000 0.215 26 G C 1.089 175.908 174.900 -0.136 0.000 1.174 26 G CA 2.223 47.222 45.100 -0.169 0.000 0.780 26 G HN -0.290 7.810 8.290 -0.148 0.101 0.537 27 Y N 1.281 121.546 120.300 -0.058 0.000 2.403 27 Y HA -0.247 4.249 4.550 -0.090 0.000 0.291 27 Y C 2.369 178.197 175.900 -0.121 0.000 1.143 27 Y CA 1.754 59.792 58.100 -0.105 0.000 1.257 27 Y CB -0.658 37.706 38.460 -0.160 0.000 0.984 27 Y HN -0.653 7.377 8.280 -0.417 0.000 0.550 28 L N -1.366 119.878 121.223 0.036 0.000 2.044 28 L HA -0.450 3.853 4.340 -0.062 0.000 0.205 28 L C 1.922 178.766 176.870 -0.043 0.000 1.075 28 L CA 3.046 57.877 54.840 -0.014 0.000 0.747 28 L CB -0.486 41.604 42.059 0.051 0.000 0.903 28 L HN -0.261 7.844 8.230 0.030 0.142 0.435 29 E N -1.112 119.084 120.200 -0.007 0.000 2.118 29 E HA -0.476 3.869 4.350 -0.009 0.000 0.195 29 E C 2.227 178.815 176.600 -0.020 0.000 0.992 29 E CA 3.281 59.676 56.400 -0.007 0.000 0.804 29 E CB -0.543 29.164 29.700 0.012 0.000 0.741 29 E HN -0.536 7.829 8.360 0.009 0.000 0.458 30 D N -1.909 118.485 120.400 -0.009 0.000 2.182 30 D HA -0.257 4.389 4.640 0.011 0.000 0.201 30 D C 0.944 177.227 176.300 -0.029 0.000 0.986 30 D CA 3.045 57.046 54.000 0.001 0.000 0.847 30 D CB 0.134 40.956 40.800 0.037 0.000 0.942 30 D HN -0.580 7.778 8.370 0.002 0.013 0.467 31 I N -3.428 117.084 120.570 -0.096 0.000 2.480 31 I HA -0.329 3.790 4.170 -0.086 0.000 0.251 31 I C 2.319 178.244 176.117 -0.319 0.000 1.124 31 I CA 2.087 63.276 61.300 -0.185 0.000 1.444 31 I CB 0.317 38.147 38.000 -0.282 0.000 1.098 31 I HN -0.746 7.275 8.210 -0.095 0.132 0.428 32 I N 0.097 120.477 120.570 -0.317 0.000 2.264 32 I HA -0.466 3.327 4.170 -0.628 0.000 0.248 32 I C 0.680 176.868 176.117 0.118 0.000 1.111 32 I CA 3.357 64.526 61.300 -0.217 0.000 1.382 32 I CB 0.008 37.968 38.000 -0.067 0.000 1.060 32 I HN -0.219 7.771 8.210 -0.225 0.085 0.418 33 M N -6.213 113.428 119.600 0.068 0.000 2.495 33 M HA 0.072 4.630 4.480 0.130 0.000 0.237 33 M C -0.278 176.090 176.300 0.114 0.000 1.131 33 M CA -1.381 53.979 55.300 0.101 0.000 1.032 33 M CB -0.559 32.077 32.600 0.060 0.000 1.513 33 M HN -0.743 7.540 8.290 0.011 0.013 0.488 34 D N 2.203 122.680 120.400 0.129 0.000 2.425 34 D HA -0.121 4.574 4.640 0.093 0.000 0.247 34 D C 0.755 177.161 176.300 0.176 0.000 1.147 34 D CA 0.955 55.036 54.000 0.136 0.000 0.879 34 D CB 1.944 42.823 40.800 0.132 0.000 1.179 34 D HN -0.616 7.594 8.370 0.099 0.219 0.456 35 D N 6.291 126.760 120.400 0.115 0.000 2.104 35 D HA -0.391 4.298 4.640 0.082 0.000 0.194 35 D C 1.886 178.243 176.300 0.096 0.000 0.994 35 D CA 4.454 58.508 54.000 0.090 0.000 0.830 35 D CB 0.136 40.972 40.800 0.060 0.000 0.959 35 D HN 0.390 8.815 8.370 0.092 0.000 0.452 36 E N -0.884 119.386 120.200 0.117 0.000 2.160 36 E HA -0.279 4.110 4.350 0.065 0.000 0.195 36 E C 1.677 178.356 176.600 0.131 0.000 0.991 36 E CA 2.464 58.932 56.400 0.112 0.000 0.810 36 E CB -0.271 29.515 29.700 0.144 0.000 0.742 36 E HN -0.448 8.090 8.360 0.118 -0.108 0.466 37 F N 0.403 120.383 119.950 0.049 0.000 2.206 37 F HA -0.294 4.232 4.527 -0.002 0.000 0.298 37 F C 1.444 177.243 175.800 -0.001 0.000 1.090 37 F CA 3.082 61.104 58.000 0.036 0.000 1.323 37 F CB 0.256 39.309 39.000 0.089 0.000 1.028 37 F HN -0.801 7.703 8.300 0.329 -0.007 0.492 38 Q N -1.172 118.613 119.800 -0.024 0.000 2.119 38 Q HA -0.351 3.854 4.340 -0.225 0.000 0.201 38 Q C 2.538 178.449 176.000 -0.148 0.000 0.972 38 Q CA 2.650 58.383 55.803 -0.118 0.000 0.847 38 Q CB -0.456 28.285 28.738 0.005 0.000 0.903 38 Q HN -0.179 8.083 8.270 0.141 0.093 0.433 39 L N 0.250 121.419 121.223 -0.089 0.000 2.027 39 L HA -0.232 4.068 4.340 -0.066 0.000 0.206 39 L C 1.763 178.571 176.870 -0.104 0.000 1.074 39 L CA 2.893 57.688 54.840 -0.076 0.000 0.745 39 L CB -0.244 41.793 42.059 -0.037 0.000 0.898 39 L HN -0.327 7.866 8.230 -0.043 0.011 0.433 40 L N -1.793 119.347 121.223 -0.139 0.000 2.017 40 L HA -0.499 3.845 4.340 0.007 0.000 0.208 40 L C 1.700 178.505 176.870 -0.108 0.000 1.073 40 L CA 3.586 58.360 54.840 -0.110 0.000 0.745 40 L CB -0.445 41.457 42.059 -0.262 0.000 0.894 40 L HN -0.615 7.530 8.230 -0.142 0.000 0.432 41 Q N -1.252 118.332 119.800 -0.359 0.000 2.030 41 Q HA -0.379 3.766 4.340 -0.325 0.000 0.204 41 Q C 2.355 178.244 176.000 -0.185 0.000 0.986 41 Q CA 3.098 58.681 55.803 -0.368 0.000 0.843 41 Q CB -0.438 27.918 28.738 -0.637 0.000 0.904 41 Q HN -0.085 7.882 8.270 -0.505 0.000 0.420 42 R N -1.618 118.773 120.500 -0.181 0.000 2.115 42 R HA -0.302 3.918 4.340 -0.200 0.000 0.230 42 R C 2.790 179.037 176.300 -0.087 0.000 1.111 42 R CA 2.527 58.541 56.100 -0.143 0.000 0.976 42 R CB -0.665 29.572 30.300 -0.105 0.000 0.870 42 R HN -0.372 7.772 8.270 -0.211 0.000 0.445 43 N N 0.031 118.689 118.700 -0.069 0.000 2.069 43 N HA -0.266 4.412 4.740 -0.103 0.000 0.191 43 N C 1.996 177.419 175.510 -0.144 0.000 1.031 43 N CA 3.134 56.117 53.050 -0.111 0.000 0.852 43 N CB -0.251 38.144 38.487 -0.152 0.000 1.018 43 N HN -0.166 8.070 8.380 -0.072 0.100 0.423 44 F N -1.738 118.153 119.950 -0.099 0.000 2.234 44 F HA -0.174 4.378 4.527 0.043 0.000 0.296 44 F C 1.780 177.558 175.800 -0.038 0.000 1.089 44 F CA 3.379 61.336 58.000 -0.072 0.000 1.343 44 F CB 0.081 38.943 39.000 -0.229 0.000 1.040 44 F HN -0.649 7.791 8.300 0.233 0.000 0.498 45 M N -0.856 118.789 119.600 0.074 0.000 2.279 45 M HA -0.500 4.100 4.480 0.201 0.000 0.264 45 M C 1.846 178.224 176.300 0.130 0.000 1.062 45 M CA 3.832 59.172 55.300 0.066 0.000 1.099 45 M CB -0.567 31.934 32.600 -0.164 0.000 1.394 45 M HN 0.096 8.407 8.290 0.035 0.000 0.426 46 D N -0.982 119.482 120.400 0.107 0.000 2.178 46 D HA -0.268 4.559 4.640 0.311 0.000 0.201 46 D C 0.812 177.307 176.300 0.325 0.000 0.980 46 D CA 3.113 57.259 54.000 0.244 0.000 0.842 46 D CB 0.145 41.013 40.800 0.113 0.000 0.948 46 D HN -0.323 8.033 8.370 0.039 0.037 0.472 47 K N -2.878 117.646 120.400 0.207 0.000 2.214 47 K HA -0.028 4.305 4.320 0.021 0.000 0.201 47 K C 1.670 178.299 176.600 0.049 0.000 1.049 47 K CA 1.048 57.398 56.287 0.105 0.000 0.978 47 K CB 1.055 33.620 32.500 0.107 0.000 0.842 47 K HN -0.563 7.681 8.250 0.214 0.135 0.474 48 Y N -0.345 119.888 120.300 -0.111 0.000 2.128 48 Y HA -0.441 3.977 4.550 -0.220 0.000 0.284 48 Y C 2.208 177.677 175.900 -0.718 0.000 1.154 48 Y CA 3.901 61.764 58.100 -0.395 0.000 1.149 48 Y CB -0.418 37.729 38.460 -0.522 0.000 0.976 48 Y HN -0.020 8.588 8.280 0.546 0.000 0.505 49 Y N -2.801 117.202 120.300 -0.495 0.000 2.483 49 Y HA -0.328 3.865 4.550 -0.595 0.000 0.291 49 Y C 0.853 176.703 175.900 -0.083 0.000 1.143 49 Y CA 2.271 60.197 58.100 -0.290 0.000 1.289 49 Y CB -1.075 37.450 38.460 0.109 0.000 0.983 49 Y HN -0.159 8.177 8.280 0.093 0.000 0.556 50 L N -1.229 119.562 121.223 -0.720 0.000 2.127 50 L HA -0.328 3.505 4.340 -0.845 0.000 0.203 50 L C 2.380 179.051 176.870 -0.332 0.000 1.080 50 L CA 2.241 56.688 54.840 -0.655 0.000 0.768 50 L CB -0.336 41.427 42.059 -0.494 0.000 0.924 50 L HN -0.565 7.211 8.230 -0.458 0.179 0.444 51 E N -0.690 119.341 120.200 -0.282 0.000 2.072 51 E HA -0.250 3.942 4.350 -0.263 0.000 0.191 51 E C 1.522 177.937 176.600 -0.309 0.000 0.985 51 E CA 1.944 58.165 56.400 -0.299 0.000 0.801 51 E CB 0.132 29.599 29.700 -0.389 0.000 0.750 51 E HN -0.659 7.530 8.360 -0.286 0.000 0.452 52 F N -0.151 119.554 119.950 -0.409 0.000 2.556 52 F HA -0.117 4.328 4.527 -0.136 0.000 0.344 52 F C -0.188 175.586 175.800 -0.043 0.000 1.255 52 F CA 0.812 58.689 58.000 -0.205 0.000 1.091 52 F CB -1.534 37.323 39.000 -0.238 0.000 1.325 52 F HN -0.576 7.735 8.300 0.019 0.000 0.627 53 E N 4.370 124.634 120.200 0.106 0.000 2.179 53 E HA 0.123 4.528 4.350 0.093 0.000 0.275 53 E C -0.987 175.691 176.600 0.130 0.000 0.945 53 E CA -1.600 54.856 56.400 0.093 0.000 0.792 53 E CB 3.421 33.138 29.700 0.029 0.000 1.125 53 E HN -0.537 7.866 8.360 0.072 0.000 0.397 54 D N 5.085 125.552 120.400 0.112 0.000 2.346 54 D HA -0.086 4.626 4.640 0.120 0.000 0.267 54 D C -0.533 175.807 176.300 0.066 0.000 1.320 54 D CA 0.647 54.706 54.000 0.099 0.000 0.951 54 D CB -0.199 40.653 40.800 0.086 0.000 1.079 54 D HN 0.163 8.594 8.370 0.102 0.000 0.509 55 T N 1.682 116.271 114.554 0.059 0.000 2.831 55 T HA 0.344 4.711 4.350 0.029 0.000 0.287 55 T C 0.082 174.791 174.700 0.016 0.000 1.070 55 T CA -2.108 60.011 62.100 0.032 0.000 1.010 55 T CB 2.382 71.266 68.868 0.027 0.000 1.264 55 T HN -0.537 7.745 8.240 0.071 0.000 0.532 56 E N -1.455 118.747 120.200 0.004 0.000 2.415 56 E HA -0.018 4.331 4.350 -0.001 0.000 0.197 56 E C -0.306 176.281 176.600 -0.023 0.000 1.007 56 E CA 0.404 56.801 56.400 -0.005 0.000 0.890 56 E CB 0.156 29.855 29.700 -0.002 0.000 0.891 56 E HN 0.191 8.554 8.360 0.005 0.000 0.496 57 E N -0.099 120.084 120.200 -0.029 0.000 2.212 57 E HA 0.072 4.392 4.350 -0.050 0.000 0.270 57 E C -1.445 175.104 176.600 -0.085 0.000 0.956 57 E CA -1.118 55.254 56.400 -0.047 0.000 0.825 57 E CB 0.922 30.603 29.700 -0.031 0.000 1.167 57 E HN -0.493 7.819 8.360 -0.018 0.037 0.400 58 N N 0.947 119.577 118.700 -0.118 0.000 2.438 58 N HA -0.031 4.519 4.740 -0.317 0.000 0.282 58 N C -0.238 175.190 175.510 -0.137 0.000 1.037 58 N CA 0.005 52.928 53.050 -0.211 0.000 0.942 58 N CB 0.915 39.265 38.487 -0.228 0.000 1.136 58 N HN 0.053 8.376 8.380 -0.094 0.000 0.481 59 K N 3.797 124.128 120.400 -0.116 0.000 2.098 59 K HA 0.180 4.514 4.320 0.023 0.000 0.258 59 K C 0.429 177.096 176.600 0.112 0.000 0.973 59 K CA -0.976 55.352 56.287 0.068 0.000 0.898 59 K CB 1.213 33.841 32.500 0.214 0.000 1.057 59 K HN 0.288 8.359 8.250 -0.299 0.000 0.447 60 L N 3.362 124.631 121.223 0.076 0.000 2.418 60 L HA -0.054 4.317 4.340 0.052 0.000 0.218 60 L C 1.722 178.650 176.870 0.096 0.000 1.125 60 L CA 1.996 56.875 54.840 0.066 0.000 0.835 60 L CB 0.189 42.266 42.059 0.030 0.000 0.953 60 L HN 0.578 8.839 8.230 0.051 0.000 0.454 61 I N -0.694 119.929 120.570 0.088 0.000 2.700 61 I HA -0.340 3.831 4.170 0.001 0.000 0.261 61 I C -0.013 176.087 176.117 -0.029 0.000 1.219 61 I CA 1.522 62.821 61.300 -0.002 0.000 1.463 61 I CB -0.553 37.389 38.000 -0.097 0.000 1.092 61 I HN -0.104 8.122 8.210 0.100 0.043 0.452 62 Y N -1.744 118.516 120.300 -0.067 0.000 2.439 62 Y HA -0.311 4.188 4.550 -0.086 0.000 0.292 62 Y C 1.766 177.748 175.900 0.138 0.000 1.130 62 Y CA 3.404 61.493 58.100 -0.018 0.000 1.254 62 Y CB -0.751 37.691 38.460 -0.029 0.000 1.000 62 Y HN -0.717 7.734 8.280 0.389 0.063 0.554 63 T N 0.753 115.443 114.554 0.227 0.000 2.732 63 T HA -0.096 4.392 4.350 0.230 0.000 0.261 63 T C -0.637 174.207 174.700 0.240 0.000 1.040 63 T CA 6.419 68.643 62.100 0.207 0.000 1.145 63 T CB -2.133 66.807 68.868 0.119 0.000 0.866 63 T HN -0.243 7.962 8.240 0.184 0.145 0.427 64 P HA -0.072 4.436 4.420 0.148 0.000 0.216 64 P C 1.404 178.802 177.300 0.164 0.000 1.153 64 P CA 2.644 65.827 63.100 0.138 0.000 0.844 64 P CB -0.222 31.522 31.700 0.074 0.000 0.787 65 I N -1.982 118.663 120.570 0.125 0.000 2.179 65 I HA -0.479 3.690 4.170 -0.001 0.000 0.242 65 I C 1.796 178.134 176.117 0.368 0.000 1.088 65 I CA 3.972 65.323 61.300 0.085 0.000 1.357 65 I CB -0.273 37.658 38.000 -0.116 0.000 1.051 65 I HN -0.705 7.555 8.210 0.083 0.000 0.409 66 F N 0.152 120.309 119.950 0.344 0.000 2.102 66 F HA -0.518 4.335 4.527 0.544 0.000 0.298 66 F C 1.211 177.211 175.800 0.334 0.000 1.105 66 F CA 4.184 62.437 58.000 0.421 0.000 1.239 66 F CB 0.152 39.392 39.000 0.401 0.000 0.991 66 F HN -0.470 8.160 8.300 0.550 0.000 0.474 67 N N -1.243 117.658 118.700 0.336 0.000 2.205 67 N HA -0.462 4.348 4.740 0.117 0.000 0.186 67 N C 2.016 177.594 175.510 0.113 0.000 1.015 67 N CA 3.111 56.269 53.050 0.180 0.000 0.862 67 N CB -0.320 38.292 38.487 0.208 0.000 0.986 67 N HN -0.388 8.262 8.380 0.450 0.000 0.429 68 E N 0.431 120.747 120.200 0.192 0.000 2.106 68 E HA -0.299 4.130 4.350 0.132 0.000 0.192 68 E C 1.708 178.411 176.600 0.172 0.000 0.984 68 E CA 2.403 58.923 56.400 0.200 0.000 0.806 68 E CB -0.323 29.554 29.700 0.296 0.000 0.750 68 E HN -0.364 8.031 8.360 0.240 0.109 0.458 69 Y N 0.306 120.681 120.300 0.125 0.000 2.242 69 Y HA -0.294 4.211 4.550 -0.074 0.000 0.291 69 Y C 1.776 177.590 175.900 -0.143 0.000 1.137 69 Y CA 3.720 61.814 58.100 -0.010 0.000 1.181 69 Y CB 0.302 38.811 38.460 0.082 0.000 0.989 69 Y HN -0.610 7.835 8.280 0.431 0.093 0.527 70 I N -2.976 117.535 120.570 -0.098 0.000 2.546 70 I HA -0.399 3.717 4.170 -0.091 0.000 0.255 70 I C 2.009 178.069 176.117 -0.096 0.000 1.163 70 I CA 1.985 63.206 61.300 -0.131 0.000 1.457 70 I CB -1.168 36.722 38.000 -0.183 0.000 1.092 70 I HN -0.376 7.688 8.210 -0.101 0.084 0.434 71 S N -1.165 114.494 115.700 -0.068 0.000 2.458 71 S HA -0.173 4.276 4.470 -0.036 0.000 0.223 71 S C 1.858 176.411 174.600 -0.077 0.000 1.019 71 S CA 2.338 60.512 58.200 -0.044 0.000 0.937 71 S CB 0.198 63.398 63.200 0.000 0.000 0.788 71 S HN -0.441 7.720 8.310 -0.046 0.122 0.511 72 L N 0.625 121.750 121.223 -0.163 0.000 2.187 72 L HA 0.032 4.273 4.340 -0.165 0.000 0.197 72 L C 1.400 178.093 176.870 -0.295 0.000 1.090 72 L CA 2.901 57.579 54.840 -0.270 0.000 0.781 72 L CB 0.048 41.802 42.059 -0.508 0.000 0.956 72 L HN 0.019 8.147 8.230 -0.169 0.000 0.463 73 V N 0.075 119.704 119.914 -0.476 0.000 2.239 73 V HA -0.464 3.493 4.120 -0.271 0.000 0.242 73 V C 2.005 178.055 176.094 -0.073 0.000 1.038 73 V CA 4.147 66.209 62.300 -0.397 0.000 1.002 73 V CB -0.663 30.615 31.823 -0.909 0.000 0.641 73 V HN -0.384 7.434 8.190 -0.620 0.000 0.449 74 E N -0.209 119.951 120.200 -0.066 0.000 2.070 74 E HA -0.516 4.067 4.350 0.389 0.000 0.197 74 E C 1.839 178.442 176.600 0.004 0.000 1.004 74 E CA 3.717 60.179 56.400 0.103 0.000 0.805 74 E CB -0.221 29.466 29.700 -0.022 0.000 0.744 74 E HN -0.508 7.702 8.360 -0.249 0.000 0.451 75 K N -1.585 118.801 120.400 -0.024 0.000 2.097 75 K HA -0.266 4.031 4.320 -0.037 0.000 0.206 75 K C 1.701 178.313 176.600 0.020 0.000 1.049 75 K CA 2.321 58.599 56.287 -0.015 0.000 0.933 75 K CB -0.626 31.865 32.500 -0.014 0.000 0.717 75 K HN -0.644 7.574 8.250 -0.054 0.000 0.442 76 Y N 0.151 120.409 120.300 -0.070 0.000 2.097 76 Y HA -0.374 4.147 4.550 -0.050 0.000 0.282 76 Y C 1.677 177.552 175.900 -0.042 0.000 1.152 76 Y CA 3.695 61.766 58.100 -0.048 0.000 1.136 76 Y CB -0.227 38.211 38.460 -0.037 0.000 0.975 76 Y HN -0.743 7.532 8.280 0.133 0.085 0.498 77 I N -2.482 118.096 120.570 0.014 0.000 2.163 77 I HA -0.693 3.358 4.170 -0.198 0.000 0.243 77 I C 1.819 177.821 176.117 -0.191 0.000 1.085 77 I CA 4.101 65.346 61.300 -0.091 0.000 1.347 77 I CB -0.405 37.650 38.000 0.092 0.000 1.044 77 I HN -0.254 8.062 8.210 0.176 0.000 0.408 78 E N 0.163 120.289 120.200 -0.123 0.000 2.038 78 E HA -0.506 3.739 4.350 -0.174 0.000 0.195 78 E C 2.256 178.726 176.600 -0.217 0.000 1.000 78 E CA 3.356 59.669 56.400 -0.145 0.000 0.803 78 E CB -0.057 29.609 29.700 -0.056 0.000 0.750 78 E HN -0.701 7.624 8.360 -0.058 0.000 0.448 79 E N -1.347 118.735 120.200 -0.197 0.000 2.058 79 E HA -0.364 3.890 4.350 -0.160 0.000 0.194 79 E C 2.902 179.330 176.600 -0.287 0.000 0.997 79 E CA 2.824 59.100 56.400 -0.207 0.000 0.801 79 E CB -0.576 29.021 29.700 -0.172 0.000 0.746 79 E HN -0.191 8.071 8.360 -0.162 0.000 0.450 80 Q N -2.767 116.798 119.800 -0.391 0.000 2.181 80 Q HA -0.247 4.123 4.340 -0.354 -0.242 0.205 80 Q C 2.475 178.246 176.000 -0.382 0.000 0.980 80 Q CA 2.059 57.621 55.803 -0.403 0.000 0.862 80 Q CB -0.264 28.178 28.738 -0.494 0.000 0.905 80 Q HN -0.346 7.654 8.270 -0.450 0.000 0.429 81 L N -3.149 117.807 121.223 -0.445 0.000 2.131 81 L HA -0.119 3.894 4.340 -0.545 0.000 0.206 81 L C 2.486 179.037 176.870 -0.532 0.000 1.087 81 L CA 2.101 56.585 54.840 -0.593 0.000 0.767 81 L CB 0.226 41.724 42.059 -0.935 0.000 0.917 81 L HN -0.612 7.233 8.230 -0.427 0.129 0.441 82 L N -2.144 118.840 121.223 -0.397 0.000 2.275 82 L HA -0.203 4.163 4.340 -0.226 -0.161 0.215 82 L C 1.758 178.505 176.870 -0.205 0.000 1.119 82 L CA 2.068 56.762 54.840 -0.244 0.000 0.790 82 L CB -1.009 40.962 42.059 -0.147 0.000 0.919 82 L HN -0.216 7.704 8.230 -0.374 0.086 0.443 83 Q N -3.480 116.182 119.800 -0.229 0.000 2.308 83 Q HA -0.254 3.997 4.340 -0.148 0.000 0.209 83 Q C 1.258 177.144 176.000 -0.189 0.000 0.985 83 Q CA 2.334 58.024 55.803 -0.189 0.000 0.881 83 Q CB 0.093 28.713 28.738 -0.197 0.000 0.917 83 Q HN -0.432 7.642 8.270 -0.268 0.035 0.443 84 R N -5.657 114.697 120.500 -0.244 0.000 2.487 84 R HA 0.229 4.462 4.340 -0.178 0.000 0.272 84 R C -0.052 176.134 176.300 -0.190 0.000 0.928 84 R CA 0.335 56.295 56.100 -0.234 0.000 1.077 84 R CB 2.034 32.124 30.300 -0.349 0.000 1.265 84 R HN -0.601 7.444 8.270 -0.293 0.050 0.537 85 I N 1.938 122.398 120.570 -0.184 0.000 2.563 85 I HA 0.476 4.609 4.170 -0.062 0.000 0.276 85 I C -1.862 174.232 176.117 -0.039 0.000 1.074 85 I CA -3.233 58.012 61.300 -0.093 0.000 1.124 85 I CB 2.123 40.081 38.000 -0.070 0.000 1.225 85 I HN -0.600 7.334 8.210 -0.225 0.140 0.482 86 P HA 0.014 4.420 4.420 -0.025 0.000 0.245 86 P C -0.682 176.624 177.300 0.009 0.000 1.212 86 P CA 1.220 64.309 63.100 -0.017 0.000 0.774 86 P CB 0.180 31.864 31.700 -0.027 0.000 0.999 87 E N -3.314 116.902 120.200 0.027 0.000 2.558 87 E HA 0.106 4.458 4.350 0.004 0.000 0.205 87 E C -1.313 175.309 176.600 0.036 0.000 1.006 87 E CA -1.434 54.977 56.400 0.019 0.000 0.961 87 E CB -0.729 28.972 29.700 0.002 0.000 1.044 87 E HN -0.371 7.929 8.360 0.030 0.078 0.465 88 F N 1.606 121.498 119.950 -0.096 0.000 2.506 88 F HA -0.107 4.342 4.527 -0.130 0.000 0.351 88 F C -1.180 174.562 175.800 -0.097 0.000 1.136 88 F CA 1.661 59.586 58.000 -0.124 0.000 1.298 88 F CB 0.881 39.779 39.000 -0.171 0.000 1.145 88 F HN -0.981 7.350 8.300 0.176 0.075 0.593 89 N N 7.591 125.811 118.700 -0.800 0.000 2.716 89 N HA 0.238 4.838 4.740 -0.233 0.000 0.253 89 N C -0.499 174.673 175.510 -0.562 0.000 1.170 89 N CA -0.544 52.224 53.050 -0.470 0.000 0.807 89 N CB 0.876 39.189 38.487 -0.290 0.000 1.183 89 N HN 0.085 7.568 8.380 -1.495 0.000 0.524 90 M N 3.713 123.144 119.600 -0.282 0.000 2.279 90 M HA -0.357 4.136 4.480 0.021 0.000 0.264 90 M C 0.626 176.932 176.300 0.010 0.000 1.062 90 M CA 2.750 58.045 55.300 -0.009 0.000 1.099 90 M CB -0.018 32.672 32.600 0.150 0.000 1.394 90 M HN 0.399 8.635 8.290 -0.090 0.000 0.426 91 A N -1.172 121.625 122.820 -0.038 0.000 1.841 91 A HA -0.261 4.057 4.320 -0.002 0.000 0.214 91 A C 1.324 178.904 177.584 -0.007 0.000 1.195 91 A CA 3.227 55.254 52.037 -0.016 0.000 0.611 91 A CB -0.808 18.178 19.000 -0.022 0.000 0.835 91 A HN 0.008 8.088 8.150 -0.067 0.030 0.443 92 A N -1.988 120.811 122.820 -0.036 0.000 2.015 92 A HA 0.064 4.381 4.320 -0.005 0.000 0.219 92 A C 2.267 179.855 177.584 0.006 0.000 1.163 92 A CA 2.261 54.286 52.037 -0.021 0.000 0.646 92 A CB -0.749 18.224 19.000 -0.045 0.000 0.806 92 A HN 0.082 8.189 8.150 -0.072 0.000 0.448 93 F N -0.354 119.475 119.950 -0.201 0.000 2.084 93 F HA -0.314 4.080 4.527 -0.222 0.000 0.296 93 F C 1.236 176.992 175.800 -0.073 0.000 1.111 93 F CA 3.130 60.995 58.000 -0.224 0.000 1.224 93 F CB 0.341 39.111 39.000 -0.384 0.000 0.991 93 F HN 0.058 8.243 8.300 0.005 0.118 0.471 94 T N -1.002 113.534 114.554 -0.030 0.000 2.746 94 T HA -0.377 3.883 4.350 -0.150 0.000 0.267 94 T C 1.940 176.634 174.700 -0.010 0.000 1.039 94 T CA 4.393 66.474 62.100 -0.032 0.000 1.142 94 T CB -0.487 68.446 68.868 0.108 0.000 0.866 94 T HN -0.069 8.244 8.240 0.121 0.000 0.444 95 T N 1.122 115.693 114.554 0.029 0.000 2.652 95 T HA -0.354 4.059 4.350 0.103 0.000 0.267 95 T C 2.220 176.984 174.700 0.106 0.000 1.039 95 T CA 3.952 66.096 62.100 0.075 0.000 1.153 95 T CB -0.561 68.344 68.868 0.062 0.000 0.863 95 T HN -0.428 7.827 8.240 0.025 0.000 0.428 96 T N 3.688 118.276 114.554 0.058 0.000 2.951 96 T HA -0.191 4.233 4.350 0.123 0.000 0.268 96 T C 1.410 176.169 174.700 0.098 0.000 1.073 96 T CA 3.933 66.092 62.100 0.098 0.000 1.134 96 T CB -0.265 68.671 68.868 0.114 0.000 0.884 96 T HN -0.696 7.554 8.240 0.017 0.000 0.479 97 L N 2.345 123.535 121.223 -0.055 0.000 2.079 97 L HA -0.444 3.930 4.340 0.056 0.000 0.210 97 L C 1.646 178.418 176.870 -0.164 0.000 1.081 97 L CA 3.086 57.816 54.840 -0.182 0.000 0.752 97 L CB -0.360 41.324 42.059 -0.625 0.000 0.896 97 L HN 0.089 8.107 8.230 -0.152 0.121 0.433 98 Q N -3.441 116.332 119.800 -0.044 0.000 2.112 98 Q HA -0.366 4.015 4.340 0.069 0.000 0.206 98 Q C 2.148 178.100 176.000 -0.080 0.000 0.987 98 Q CA 2.880 58.680 55.803 -0.005 0.000 0.858 98 Q CB -0.422 28.317 28.738 0.003 0.000 0.905 98 Q HN -0.417 7.841 8.270 0.003 0.014 0.420 99 H N -3.405 115.664 119.070 -0.002 0.000 2.415 99 H HA 0.053 4.605 4.556 -0.006 0.000 0.297 99 H C 1.797 177.091 175.328 -0.057 0.000 1.048 99 H CA 2.189 58.227 56.048 -0.017 0.000 1.365 99 H CB 0.923 30.674 29.762 -0.017 0.000 1.421 99 H HN -0.635 7.795 8.280 0.259 0.005 0.533 100 H N 1.037 120.069 119.070 -0.063 0.000 2.561 100 H HA -0.132 4.295 4.556 -0.215 0.000 0.278 100 H C 1.077 176.308 175.328 -0.163 0.000 1.014 100 H CA 2.195 58.107 56.048 -0.228 0.000 1.211 100 H CB 0.017 29.448 29.762 -0.552 0.000 1.365 100 H HN 0.133 8.426 8.280 0.144 0.074 0.594 101 K N -0.981 119.398 120.400 -0.036 0.000 2.360 101 K HA -0.363 3.967 4.320 0.018 0.000 0.201 101 K C 0.663 177.244 176.600 -0.031 0.000 1.046 101 K CA 2.455 58.740 56.287 -0.003 0.000 0.945 101 K CB -0.345 32.196 32.500 0.068 0.000 0.750 101 K HN -0.443 7.602 8.250 -0.017 0.194 0.464 102 D N -4.029 116.314 120.400 -0.094 0.000 2.234 102 D HA -0.102 4.508 4.640 -0.049 0.000 0.205 102 D C 1.058 177.268 176.300 -0.150 0.000 0.962 102 D CA 2.406 56.348 54.000 -0.096 0.000 0.855 102 D CB 0.391 41.138 40.800 -0.087 0.000 0.951 102 D HN -0.604 7.642 8.370 -0.110 0.057 0.500 103 E N -1.469 118.552 120.200 -0.299 0.000 2.094 103 E HA 0.067 4.294 4.350 -0.205 0.000 0.193 103 E C 0.684 177.186 176.600 -0.164 0.000 0.950 103 E CA 0.567 56.770 56.400 -0.329 0.000 0.842 103 E CB 1.461 30.761 29.700 -0.666 0.000 0.816 103 E HN -0.341 7.623 8.360 -0.406 0.153 0.465 104 V N 0.331 120.185 119.914 -0.100 0.000 3.287 104 V HA -0.206 4.014 4.120 0.167 0.000 0.306 104 V C -0.433 175.720 176.094 0.099 0.000 1.103 104 V CA -0.279 62.108 62.300 0.146 0.000 1.159 104 V CB 1.247 33.279 31.823 0.349 0.000 1.036 104 V HN -0.316 7.694 8.190 -0.300 0.000 0.487 105 A N 4.076 126.969 122.820 0.121 0.000 2.496 105 A HA -0.106 4.259 4.320 0.075 0.000 0.278 105 A C 0.544 178.211 177.584 0.139 0.000 1.137 105 A CA 0.739 52.839 52.037 0.105 0.000 0.805 105 A CB -0.194 18.866 19.000 0.100 0.000 1.077 105 A HN 0.303 8.538 8.150 0.140 0.000 0.513 106 G N 2.948 111.818 108.800 0.115 0.000 2.422 106 G HA2 -0.395 3.694 3.960 0.216 0.000 0.218 106 G HA3 -0.395 3.631 3.960 0.111 0.000 0.218 106 G C 0.590 175.572 174.900 0.136 0.000 1.146 106 G CA 1.919 47.108 45.100 0.148 0.000 0.769 106 G HN 0.594 8.933 8.290 0.081 0.000 0.547 107 D N 0.874 121.329 120.400 0.092 0.000 2.182 107 D HA -0.171 4.703 4.640 0.050 -0.204 0.201 107 D C 1.918 178.264 176.300 0.077 0.000 0.986 107 D CA 2.899 56.939 54.000 0.066 0.000 0.847 107 D CB 0.081 40.911 40.800 0.049 0.000 0.942 107 D HN 0.313 8.717 8.370 0.081 0.014 0.467 108 I N -1.623 119.015 120.570 0.114 0.000 2.233 108 I HA -0.278 3.946 4.170 0.090 0.000 0.243 108 I C 2.313 178.533 176.117 0.171 0.000 1.093 108 I CA 1.695 63.071 61.300 0.127 0.000 1.380 108 I CB -0.536 37.548 38.000 0.141 0.000 1.067 108 I HN -0.869 7.301 8.210 0.124 0.114 0.413 109 F N 1.918 121.904 119.950 0.060 0.000 2.269 109 F HA -0.408 4.159 4.527 0.067 0.000 0.301 109 F C 0.663 176.476 175.800 0.022 0.000 1.082 109 F CA 1.531 59.568 58.000 0.060 0.000 1.360 109 F CB -0.440 38.614 39.000 0.090 0.000 1.041 109 F HN -0.447 8.056 8.300 0.338 0.000 0.512 110 D N -0.991 119.375 120.400 -0.057 0.000 2.203 110 D HA -0.413 4.098 4.640 -0.216 0.000 0.199 110 D C 1.792 177.953 176.300 -0.231 0.000 0.997 110 D CA 3.330 57.235 54.000 -0.158 0.000 0.863 110 D CB -0.433 40.337 40.800 -0.050 0.000 0.928 110 D HN -0.072 8.323 8.370 0.085 0.027 0.458 111 M N -1.122 118.374 119.600 -0.172 0.000 2.123 111 M HA -0.208 4.181 4.480 -0.152 0.000 0.263 111 M C 1.751 177.868 176.300 -0.305 0.000 1.069 111 M CA 2.715 57.917 55.300 -0.164 0.000 1.133 111 M CB 0.167 32.737 32.600 -0.050 0.000 1.356 111 M HN -0.732 7.476 8.290 -0.094 0.026 0.415 112 L N -1.090 119.893 121.223 -0.400 0.000 2.275 112 L HA -0.250 3.574 4.340 -0.860 0.000 0.215 112 L C 2.680 178.971 176.870 -0.964 0.000 1.119 112 L CA 1.981 56.388 54.840 -0.723 0.000 0.790 112 L CB -0.980 40.936 42.059 -0.238 0.000 0.919 112 L HN -0.518 7.485 8.230 -0.264 0.068 0.443 113 L N -0.220 120.441 121.223 -0.937 0.000 2.189 113 L HA -0.352 3.484 4.340 -0.841 0.000 0.214 113 L C 0.385 177.067 176.870 -0.313 0.000 1.097 113 L CA 2.680 57.092 54.840 -0.713 0.000 0.764 113 L CB -0.516 41.217 42.059 -0.543 0.000 0.900 113 L HN 0.616 8.082 8.230 -0.882 0.236 0.436 114 T N -4.712 109.646 114.554 -0.326 0.000 3.139 114 T HA -0.278 4.016 4.350 -0.093 0.000 0.267 114 T C 1.079 175.700 174.700 -0.131 0.000 1.164 114 T CA 1.840 63.822 62.100 -0.195 0.000 1.075 114 T CB -0.695 68.073 68.868 -0.166 0.000 0.904 114 T HN -0.669 7.286 8.240 -0.409 0.040 0.540 115 F N 1.730 121.675 119.950 -0.007 0.000 2.216 115 F HA -0.167 4.385 4.527 0.042 0.000 0.300 115 F C 1.341 177.227 175.800 0.143 0.000 1.085 115 F CA 1.979 60.014 58.000 0.059 0.000 1.326 115 F CB 0.099 39.162 39.000 0.105 0.000 1.027 115 F HN -0.092 7.876 8.300 -0.191 0.218 0.497 116 T N -8.392 106.363 114.554 0.336 0.000 3.098 116 T HA -0.002 4.622 4.350 0.456 0.000 0.256 116 T C -0.485 174.373 174.700 0.263 0.000 0.921 116 T CA 0.456 62.755 62.100 0.332 0.000 0.916 116 T CB 1.957 70.984 68.868 0.265 0.000 1.246 116 T HN -0.480 7.888 8.240 0.246 0.019 0.511 117 D N 5.276 125.786 120.400 0.182 0.000 2.380 117 D HA -0.137 4.604 4.640 0.168 0.000 0.270 117 D C 0.308 176.738 176.300 0.216 0.000 1.363 117 D CA 0.935 55.029 54.000 0.157 0.000 1.057 117 D CB 0.003 40.844 40.800 0.068 0.000 1.096 117 D HN -0.684 7.773 8.370 0.146 0.000 0.524 118 F N 6.817 126.848 119.950 0.136 0.000 2.333 118 F HA -0.376 4.339 4.527 0.314 0.000 0.300 118 F C 0.316 176.245 175.800 0.216 0.000 1.083 118 F CA 3.332 61.457 58.000 0.208 0.000 1.395 118 F CB 0.277 39.352 39.000 0.125 0.000 1.056 118 F HN -0.138 8.385 8.300 0.371 0.000 0.529 119 L N -1.183 120.179 121.223 0.230 0.000 2.109 119 L HA -0.275 4.159 4.340 0.157 0.000 0.207 119 L C 1.904 178.795 176.870 0.035 0.000 1.086 119 L CA 2.724 57.644 54.840 0.133 0.000 0.760 119 L CB -0.938 41.195 42.059 0.124 0.000 0.910 119 L HN -0.367 8.025 8.230 0.252 -0.011 0.437 120 A N -0.871 121.963 122.820 0.024 0.000 1.970 120 A HA -0.190 4.100 4.320 -0.050 0.000 0.216 120 A C 1.900 179.428 177.584 -0.093 0.000 1.170 120 A CA 2.602 54.615 52.037 -0.039 0.000 0.645 120 A CB -0.774 18.194 19.000 -0.053 0.000 0.816 120 A HN 0.023 8.342 8.150 0.061 -0.132 0.447 121 F N 0.159 119.940 119.950 -0.282 0.000 2.075 121 F HA -0.364 3.811 4.527 -0.587 0.000 0.297 121 F C 1.193 176.685 175.800 -0.513 0.000 1.113 121 F CA 2.147 59.870 58.000 -0.461 0.000 1.218 121 F CB 0.090 38.889 39.000 -0.335 0.000 0.984 121 F HN -0.421 7.933 8.300 0.090 0.000 0.472 122 K N -1.166 119.060 120.400 -0.290 0.000 2.002 122 K HA -0.465 3.796 4.320 -0.099 0.000 0.209 122 K C 1.749 178.297 176.600 -0.087 0.000 1.048 122 K CA 3.666 59.875 56.287 -0.130 0.000 0.930 122 K CB -0.253 32.250 32.500 0.006 0.000 0.714 122 K HN -0.508 7.605 8.250 -0.229 0.000 0.438 123 E N -0.903 119.249 120.200 -0.080 0.000 2.219 123 E HA -0.344 4.008 4.350 0.004 0.000 0.198 123 E C 2.319 178.850 176.600 -0.116 0.000 0.998 123 E CA 2.759 59.128 56.400 -0.051 0.000 0.818 123 E CB -0.278 29.401 29.700 -0.034 0.000 0.741 123 E HN -0.549 7.767 8.360 -0.072 0.000 0.477 124 M N -0.480 118.953 119.600 -0.279 0.000 2.099 124 M HA -0.368 3.973 4.480 -0.231 0.000 0.262 124 M C 2.053 178.146 176.300 -0.344 0.000 1.067 124 M CA 3.740 58.810 55.300 -0.383 0.000 1.124 124 M CB -0.044 32.177 32.600 -0.631 0.000 1.353 124 M HN -0.539 7.415 8.290 -0.333 0.136 0.410 125 F N -1.942 117.862 119.950 -0.244 0.000 2.113 125 F HA -0.333 4.136 4.527 -0.097 0.000 0.297 125 F C 1.976 177.815 175.800 0.064 0.000 1.103 125 F CA 3.549 61.472 58.000 -0.128 0.000 1.248 125 F CB -1.108 37.725 39.000 -0.279 0.000 0.999 125 F HN -0.616 7.265 8.300 -0.698 0.000 0.475 126 L N -2.108 119.242 121.223 0.212 0.000 2.079 126 L HA -0.410 4.062 4.340 0.220 0.000 0.210 126 L C 1.932 178.876 176.870 0.124 0.000 1.081 126 L CA 3.826 58.770 54.840 0.174 0.000 0.752 126 L CB -0.644 41.490 42.059 0.125 0.000 0.896 126 L HN 0.092 8.416 8.230 0.157 0.000 0.433 127 D N -1.168 119.278 120.400 0.076 0.000 2.149 127 D HA -0.295 4.363 4.640 0.030 0.000 0.201 127 D C 1.864 178.195 176.300 0.052 0.000 0.972 127 D CA 3.155 57.180 54.000 0.041 0.000 0.835 127 D CB 0.244 41.045 40.800 0.003 0.000 0.966 127 D HN -0.534 7.848 8.370 0.047 0.017 0.476 128 Y N 0.475 120.750 120.300 -0.042 0.000 2.181 128 Y HA -0.407 4.081 4.550 -0.103 0.000 0.288 128 Y C 1.614 177.460 175.900 -0.091 0.000 1.146 128 Y CA 3.422 61.467 58.100 -0.092 0.000 1.164 128 Y CB 0.284 38.665 38.460 -0.131 0.000 0.982 128 Y HN -0.602 7.698 8.280 0.192 0.096 0.515 129 R N -1.270 119.281 120.500 0.085 0.000 2.115 129 R HA -0.421 3.897 4.340 -0.037 0.000 0.230 129 R C 2.044 178.338 176.300 -0.012 0.000 1.111 129 R CA 2.698 58.849 56.100 0.084 0.000 0.976 129 R CB -0.101 30.401 30.300 0.337 0.000 0.870 129 R HN -0.185 8.243 8.270 0.264 0.000 0.445 130 A N -1.723 121.096 122.820 -0.001 0.000 1.933 130 A HA -0.139 4.183 4.320 0.002 0.000 0.218 130 A C 2.387 179.931 177.584 -0.068 0.000 1.175 130 A CA 2.485 54.512 52.037 -0.016 0.000 0.628 130 A CB -0.740 18.261 19.000 0.002 0.000 0.814 130 A HN -0.469 7.596 8.150 0.034 0.105 0.444 131 E N -2.257 117.867 120.200 -0.128 0.000 2.265 131 E HA -0.199 4.088 4.350 -0.104 0.000 0.196 131 E C 2.401 178.895 176.600 -0.178 0.000 0.996 131 E CA 1.865 58.171 56.400 -0.158 0.000 0.832 131 E CB -0.406 29.166 29.700 -0.213 0.000 0.756 131 E HN -0.360 7.905 8.360 -0.141 0.011 0.491 132 K N -1.238 119.035 120.400 -0.211 0.000 2.211 132 K HA -0.147 4.056 4.320 -0.194 0.000 0.203 132 K C 1.366 177.915 176.600 -0.085 0.000 1.050 132 K CA 1.951 58.136 56.287 -0.170 0.000 0.945 132 K CB -0.434 31.970 32.500 -0.160 0.000 0.732 132 K HN -0.604 7.351 8.250 -0.231 0.156 0.451 133 E N -2.792 117.371 120.200 -0.060 0.000 2.489 133 E HA -0.004 4.330 4.350 -0.026 0.000 0.193 133 E C -0.273 176.307 176.600 -0.034 0.000 1.057 133 E CA -0.596 55.784 56.400 -0.033 0.000 0.866 133 E CB 0.008 29.699 29.700 -0.015 0.000 0.916 133 E HN -0.676 7.496 8.360 -0.067 0.148 0.500 134 G N 0.683 109.454 108.800 -0.049 0.000 2.815 134 G HA2 -0.426 3.503 3.960 -0.051 0.000 0.234 134 G HA3 -0.426 3.513 3.960 -0.034 0.000 0.234 134 G C -1.415 173.466 174.900 -0.032 0.000 0.971 134 G CA 0.081 45.156 45.100 -0.042 0.000 1.124 134 G HN -0.500 7.545 8.290 -0.068 0.204 0.435 135 R N 4.908 125.387 120.500 -0.035 0.000 2.563 135 R HA 0.139 4.467 4.340 -0.020 0.000 0.262 135 R C -1.098 175.187 176.300 -0.025 0.000 1.128 135 R CA -0.867 55.218 56.100 -0.024 0.000 0.969 135 R CB 1.859 32.147 30.300 -0.019 0.000 1.251 135 R HN -0.156 8.254 8.270 -0.045 -0.167 0.442 136 G N 0.000 108.789 108.800 -0.018 0.000 5.446 136 G HA2 0.000 nan 3.960 nan 0.000 0.244 136 G HA3 0.000 3.949 3.960 -0.018 0.000 0.244 136 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 136 G HN 0.000 8.281 8.290 -0.015 0.000 0.925