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 1bvm_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALWQFNGMIK cKIPSSEPLL DFNNYGcYcG LGGSGTPVDD LDRccQTHDN DATA SEQUENCE cYKQAKKLDS cKVLVDNPYT NNYSYScSNN EITcSSENNA cEAFIcNcDR DATA SEQUENCE NAAIcFSKVP YNKEHKNLDK KNc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 4.518 4.320 0.329 0.000 0.244 1 A C 0.000 177.712 177.584 0.213 0.000 1.274 1 A CA 0.000 52.180 52.037 0.238 0.000 0.836 1 A CB 0.000 19.087 19.000 0.146 0.000 0.831 2 L N -2.485 118.809 121.223 0.119 0.000 1.835 2 L HA 0.221 4.639 4.340 0.129 0.000 0.207 2 L C -0.385 176.509 176.870 0.040 0.000 1.220 2 L CA 1.161 56.076 54.840 0.125 0.000 1.307 2 L CB 0.877 43.074 42.059 0.230 0.000 2.618 2 L HN -0.043 8.251 8.230 0.107 0.000 0.514 3 W N -1.077 120.302 121.300 0.132 0.000 2.303 3 W HA -0.347 4.384 4.660 0.118 0.000 0.287 3 W C 0.310 176.898 176.519 0.116 0.000 1.213 3 W CA 2.539 59.952 57.345 0.113 0.000 1.203 3 W CB -1.510 27.997 29.460 0.078 0.000 1.136 3 W HN 0.211 8.698 8.180 0.513 0.000 0.547 4 Q N -0.185 118.894 119.800 -1.200 0.000 2.124 4 Q HA -0.358 3.203 4.340 -1.298 0.000 0.202 4 Q C 2.504 178.267 176.000 -0.395 0.000 0.977 4 Q CA 2.859 57.951 55.803 -1.184 0.000 0.850 4 Q CB -0.605 27.247 28.738 -1.477 0.000 0.901 4 Q HN -0.127 7.119 8.270 -1.633 0.045 0.429 5 F N 1.635 121.421 119.950 -0.272 0.000 2.046 5 F HA -0.376 4.118 4.527 -0.057 0.000 0.297 5 F C 1.638 177.421 175.800 -0.028 0.000 1.123 5 F CA 2.662 60.618 58.000 -0.073 0.000 1.199 5 F CB -0.164 38.856 39.000 0.034 0.000 0.972 5 F HN 0.607 8.796 8.300 0.018 0.122 0.474 6 N N -0.585 118.087 118.700 -0.046 0.000 2.132 6 N HA -0.414 4.183 4.740 -0.239 0.000 0.191 6 N C 2.399 177.875 175.510 -0.057 0.000 1.015 6 N CA 2.926 55.914 53.050 -0.104 0.000 0.864 6 N CB -0.488 38.035 38.487 0.061 0.000 1.006 6 N HN -0.374 8.097 8.380 0.151 0.000 0.430 7 G N -1.443 107.380 108.800 0.039 0.000 2.418 7 G HA2 -0.322 3.751 3.960 0.189 0.000 0.217 7 G HA3 -0.322 3.845 3.960 0.346 0.000 0.217 7 G C 1.246 176.214 174.900 0.113 0.000 1.158 7 G CA 2.006 47.211 45.100 0.176 0.000 0.771 7 G HN -0.406 7.800 8.290 0.037 0.106 0.545 8 M N 1.975 121.555 119.600 -0.034 0.000 2.108 8 M HA -0.373 4.156 4.480 0.082 0.000 0.261 8 M C 2.139 178.405 176.300 -0.058 0.000 1.066 8 M CA 4.179 59.461 55.300 -0.030 0.000 1.107 8 M CB -0.185 32.362 32.600 -0.089 0.000 1.356 8 M HN -0.376 7.740 8.290 -0.135 0.093 0.406 9 I N -2.133 118.337 120.570 -0.165 0.000 2.546 9 I HA -0.491 3.684 4.170 0.009 0.000 0.255 9 I C 1.941 178.056 176.117 -0.003 0.000 1.163 9 I CA 3.503 64.762 61.300 -0.068 0.000 1.457 9 I CB -0.918 36.984 38.000 -0.165 0.000 1.092 9 I HN -0.295 7.659 8.210 -0.303 0.074 0.434 10 K N 0.583 120.979 120.400 -0.007 0.000 2.103 10 K HA -0.232 4.197 4.320 -0.003 -0.111 0.204 10 K C 2.140 178.764 176.600 0.040 0.000 1.052 10 K CA 3.421 59.719 56.287 0.018 0.000 0.945 10 K CB -0.473 32.053 32.500 0.043 0.000 0.722 10 K HN 0.025 8.127 8.250 -0.023 0.135 0.443 11 c N -0.040 118.597 118.600 0.063 0.000 2.453 11 c HA -0.233 4.371 4.570 0.058 0.000 0.277 11 c C 2.781 176.898 174.090 0.045 0.000 1.262 11 c CA 2.485 58.852 56.329 0.064 0.000 1.718 11 c CB -1.603 40.965 42.510 0.097 0.000 2.031 11 c HN 0.051 8.327 8.230 0.076 0.000 0.480 12 K N -2.746 117.679 120.400 0.042 0.000 2.148 12 K HA -0.192 4.145 4.320 0.029 0.000 0.204 12 K C 0.618 177.245 176.600 0.045 0.000 1.050 12 K CA 2.270 58.579 56.287 0.036 0.000 0.942 12 K CB 0.457 32.977 32.500 0.032 0.000 0.724 12 K HN -0.604 7.672 8.250 0.042 0.000 0.446 13 I N -2.628 117.973 120.570 0.053 0.000 2.623 13 I HA 0.432 4.631 4.170 0.048 0.000 0.275 13 I C -2.087 174.045 176.117 0.024 0.000 1.108 13 I CA -2.880 58.452 61.300 0.054 0.000 1.120 13 I CB 0.849 38.914 38.000 0.107 0.000 1.249 13 I HN -0.520 7.619 8.210 0.050 0.101 0.500 14 P HA 0.065 4.569 4.420 0.004 -0.081 0.231 14 P C 0.156 177.452 177.300 -0.008 0.000 1.168 14 P CA 1.377 64.480 63.100 0.006 0.000 0.779 14 P CB 0.416 32.123 31.700 0.011 0.000 0.844 15 S N -3.964 111.733 115.700 -0.004 0.000 2.603 15 S HA -0.033 4.428 4.470 -0.014 0.000 0.220 15 S C 0.012 174.589 174.600 -0.039 0.000 0.967 15 S CA 0.295 58.487 58.200 -0.013 0.000 0.920 15 S CB 0.157 63.359 63.200 0.003 0.000 0.773 15 S HN -0.057 8.219 8.310 0.008 0.038 0.529 16 S N 0.925 116.587 115.700 -0.063 0.000 2.543 16 S HA 0.166 4.540 4.470 -0.160 0.000 0.274 16 S C -2.647 171.816 174.600 -0.228 0.000 1.149 16 S CA 0.397 58.503 58.200 -0.157 0.000 0.866 16 S CB 1.613 64.720 63.200 -0.155 0.000 1.111 16 S HN -0.830 7.279 8.310 -0.041 0.177 0.457 17 E N 3.084 123.083 120.200 -0.334 0.000 2.221 17 E HA 0.553 4.764 4.350 -0.231 0.000 0.268 17 E C -1.074 175.156 176.600 -0.618 0.000 0.933 17 E CA -3.301 52.900 56.400 -0.331 0.000 0.809 17 E CB 1.572 31.150 29.700 -0.203 0.000 1.190 17 E HN 0.367 8.525 8.360 -0.337 0.000 0.406 18 P HA -0.074 3.835 4.420 -0.940 -0.053 0.215 18 P C 0.591 177.700 177.300 -0.319 0.000 1.157 18 P CA 2.422 65.246 63.100 -0.461 0.000 0.856 18 P CB 0.309 31.917 31.700 -0.153 0.000 0.786 19 L N -3.161 117.953 121.223 -0.181 0.000 2.353 19 L HA -0.217 4.092 4.340 -0.052 0.000 0.220 19 L C 0.363 177.155 176.870 -0.130 0.000 1.133 19 L CA 2.650 57.431 54.840 -0.097 0.000 0.798 19 L CB -0.696 41.337 42.059 -0.042 0.000 0.922 19 L HN -0.158 7.979 8.230 -0.156 0.000 0.445 20 L N -5.832 115.258 121.223 -0.222 0.000 3.066 20 L HA 0.239 4.503 4.340 -0.125 0.000 0.265 20 L C -0.233 176.462 176.870 -0.292 0.000 1.232 20 L CA -0.562 54.159 54.840 -0.198 0.000 1.031 20 L CB -0.088 41.867 42.059 -0.173 0.000 1.379 20 L HN -0.471 7.403 8.230 -0.298 0.177 0.563 21 D N -1.178 118.970 120.400 -0.420 0.000 2.167 21 D HA 0.066 4.577 4.640 -0.216 0.000 0.191 21 D C -0.509 175.534 176.300 -0.428 0.000 1.452 21 D CA 1.369 55.051 54.000 -0.530 0.000 1.235 21 D CB 1.794 41.930 40.800 -1.107 0.000 2.541 21 D HN -0.061 7.917 8.370 -0.385 0.162 0.275 22 F N -1.689 117.985 119.950 -0.461 0.000 2.804 22 F HA -0.012 4.171 4.527 -0.574 0.000 0.303 22 F C -0.623 175.089 175.800 -0.147 0.000 1.154 22 F CA -1.015 56.702 58.000 -0.472 0.000 1.401 22 F CB -0.684 37.911 39.000 -0.675 0.000 1.106 22 F HN -0.676 6.757 8.300 -1.445 0.000 0.568 23 N N 1.229 119.940 118.700 0.018 0.000 2.454 23 N HA -0.267 4.513 4.740 0.066 0.000 0.254 23 N C -1.137 174.463 175.510 0.149 0.000 1.228 23 N CA 0.565 53.654 53.050 0.066 0.000 0.900 23 N CB 0.168 38.662 38.487 0.012 0.000 1.089 23 N HN -0.544 7.754 8.380 -0.102 0.021 0.449 24 N N -3.792 114.992 118.700 0.141 0.000 2.684 24 N HA -0.524 4.285 4.740 0.115 0.000 0.284 24 N C -2.311 173.332 175.510 0.222 0.000 1.067 24 N CA 1.023 54.157 53.050 0.140 0.000 0.791 24 N CB -1.819 36.725 38.487 0.095 0.000 0.934 24 N HN 0.371 8.821 8.380 0.117 0.000 0.566 25 Y N -0.006 120.354 120.300 0.101 0.000 2.581 25 Y HA 0.145 4.773 4.550 0.131 0.000 0.345 25 Y C -1.109 174.858 175.900 0.112 0.000 1.036 25 Y CA -1.013 57.170 58.100 0.138 0.000 1.042 25 Y CB 3.092 41.687 38.460 0.225 0.000 1.289 25 Y HN -0.632 7.821 8.280 0.289 0.000 0.471 26 G N 2.660 110.813 108.800 -1.078 0.000 2.668 26 G HA2 -0.523 3.018 3.960 -0.699 0.000 0.266 26 G HA3 -0.523 3.193 3.960 -0.752 -0.207 0.266 26 G C -0.784 173.933 174.900 -0.305 0.000 1.328 26 G CA 0.627 45.278 45.100 -0.749 0.000 0.911 26 G HN -0.164 7.418 8.290 -1.180 0.000 0.567 27 c N 1.537 119.995 118.600 -0.237 0.000 3.038 27 c HA 0.147 4.554 4.570 -0.272 0.000 0.279 27 c C -0.335 173.442 174.090 -0.522 0.000 1.276 27 c CA 0.099 56.211 56.329 -0.363 0.000 1.697 27 c CB -0.613 41.623 42.510 -0.456 0.000 2.032 27 c HN 0.158 8.823 8.230 -0.148 -0.524 0.636 28 Y N -3.534 116.766 120.300 0.000 0.000 2.585 28 Y HA 0.144 4.718 4.550 0.040 0.000 0.272 28 Y C -0.035 175.931 175.900 0.110 0.000 1.119 28 Y CA 1.155 59.288 58.100 0.056 0.000 1.255 28 Y CB 1.669 40.173 38.460 0.074 0.000 1.284 28 Y HN -0.435 8.088 8.280 0.096 -0.186 0.499 29 c N -0.977 117.795 118.600 0.286 0.000 2.700 29 c HA -0.078 4.678 4.570 0.310 0.000 0.397 29 c C 0.573 174.782 174.090 0.199 0.000 1.301 29 c CA 1.715 58.213 56.329 0.282 0.000 2.219 29 c CB 0.206 42.944 42.510 0.381 0.000 2.699 29 c HN -0.673 7.858 8.230 0.261 -0.145 0.669 30 G N 2.056 110.972 108.800 0.194 0.000 2.936 30 G HA2 -0.256 3.792 3.960 0.146 0.000 0.237 30 G HA3 -0.256 3.778 3.960 0.123 0.000 0.237 30 G C -0.864 174.121 174.900 0.141 0.000 1.403 30 G CA 1.025 46.215 45.100 0.149 0.000 1.011 30 G HN 0.164 8.584 8.290 0.217 0.000 0.568 31 L N 0.753 122.035 121.223 0.099 0.000 2.860 31 L HA 0.279 4.678 4.340 0.098 0.000 0.251 31 L C 0.721 177.625 176.870 0.057 0.000 1.041 31 L CA 0.173 55.063 54.840 0.084 0.000 0.985 31 L CB 1.640 43.742 42.059 0.072 0.000 1.656 31 L HN 0.240 8.518 8.230 0.080 0.000 0.526 32 G N -1.397 107.424 108.800 0.035 0.000 3.407 32 G HA2 0.162 4.130 3.960 0.014 0.000 0.187 32 G HA3 0.162 4.121 3.960 -0.002 0.000 0.187 32 G C -1.077 173.803 174.900 -0.034 0.000 1.262 32 G CA -0.742 44.361 45.100 0.006 0.000 0.808 32 G HN -0.205 8.106 8.290 0.036 0.000 0.687 33 G N -1.488 107.271 108.800 -0.068 0.000 2.819 33 G HA2 -0.216 3.668 3.960 -0.128 0.000 0.682 33 G HA3 -0.216 3.715 3.960 -0.154 -0.063 0.682 33 G C -1.695 173.059 174.900 -0.243 0.000 1.481 33 G CA -0.460 44.553 45.100 -0.145 0.000 0.904 33 G HN -0.188 8.072 8.290 -0.050 0.000 0.563 34 S N 1.576 117.066 115.700 -0.351 0.000 2.678 34 S HA -0.043 4.000 4.470 -0.778 -0.040 0.290 34 S C -1.718 172.660 174.600 -0.371 0.000 1.047 34 S CA 0.189 58.121 58.200 -0.448 0.000 0.851 34 S CB 1.865 64.952 63.200 -0.189 0.000 1.058 34 S HN -0.039 8.087 8.310 -0.308 0.000 0.451 35 G N 2.214 110.803 108.800 -0.352 0.000 2.354 35 G HA2 -0.146 3.794 3.960 -0.033 0.000 0.582 35 G HA3 -0.146 3.734 3.960 -0.134 0.000 0.582 35 G C -1.543 173.345 174.900 -0.019 0.000 1.316 35 G CA -0.570 44.456 45.100 -0.124 0.000 0.995 35 G HN -0.706 7.324 8.290 -0.433 0.000 0.573 36 T N 2.806 117.382 114.554 0.038 0.000 2.903 36 T HA -0.071 4.369 4.350 0.149 0.000 0.299 36 T C -0.472 174.289 174.700 0.102 0.000 1.041 36 T CA 0.775 62.929 62.100 0.092 0.000 1.138 36 T CB 0.082 68.965 68.868 0.026 0.000 1.040 36 T HN 0.049 8.294 8.240 0.009 0.000 0.524 37 P HA 0.090 4.844 4.420 0.229 -0.197 0.286 37 P C -0.835 176.466 177.300 0.000 0.000 1.293 37 P CA -0.488 62.715 63.100 0.172 0.000 0.770 37 P CB 0.694 32.504 31.700 0.183 0.000 1.206 38 V N -6.830 113.050 119.914 -0.056 0.000 3.562 38 V HA 0.163 4.155 4.120 -0.215 0.000 0.270 38 V C -0.867 175.270 176.094 0.072 0.000 1.418 38 V CA -0.395 61.792 62.300 -0.188 0.000 1.033 38 V CB 1.777 33.303 31.823 -0.495 0.000 0.820 38 V HN 0.000 8.334 8.190 -0.015 -0.153 0.441 39 D N -1.651 118.858 120.400 0.181 0.000 2.851 39 D HA 0.047 4.821 4.640 0.222 0.000 0.339 39 D C -0.978 175.450 176.300 0.213 0.000 1.347 39 D CA -0.207 53.953 54.000 0.266 0.000 0.888 39 D CB 2.635 43.701 40.800 0.443 0.000 1.431 39 D HN -1.053 7.400 8.370 0.139 0.000 0.509 40 D N -0.318 120.191 120.400 0.182 0.000 2.178 40 D HA -0.122 4.579 4.640 0.102 0.000 0.202 40 D C 1.369 177.774 176.300 0.175 0.000 0.974 40 D CA 2.917 56.997 54.000 0.133 0.000 0.841 40 D CB -0.033 40.822 40.800 0.093 0.000 0.953 40 D HN 0.304 8.779 8.370 0.175 0.000 0.478 41 L N -1.770 119.602 121.223 0.249 0.000 2.017 41 L HA -0.243 4.247 4.340 0.251 0.000 0.208 41 L C 1.217 178.346 176.870 0.432 0.000 1.073 41 L CA 2.787 57.805 54.840 0.298 0.000 0.745 41 L CB -0.070 42.106 42.059 0.195 0.000 0.894 41 L HN -0.365 8.010 8.230 0.267 0.015 0.432 42 D N -1.901 118.813 120.400 0.524 0.000 2.149 42 D HA -0.310 4.618 4.640 0.480 0.000 0.198 42 D C 2.300 178.754 176.300 0.257 0.000 0.990 42 D CA 2.779 57.019 54.000 0.400 0.000 0.839 42 D CB -0.296 40.624 40.800 0.199 0.000 0.948 42 D HN -0.590 8.125 8.370 0.574 0.000 0.460 43 R N -1.606 118.990 120.500 0.159 0.000 2.105 43 R HA -0.242 4.042 4.340 -0.093 0.000 0.239 43 R C 2.178 178.485 176.300 0.011 0.000 1.135 43 R CA 3.425 59.535 56.100 0.016 0.000 0.967 43 R CB -0.421 29.893 30.300 0.024 0.000 0.861 43 R HN -0.513 7.768 8.270 0.188 0.101 0.442 44 c N -0.809 117.848 118.600 0.095 0.000 2.432 44 c HA -0.197 4.330 4.570 -0.071 0.000 0.277 44 c C 2.343 176.504 174.090 0.119 0.000 1.249 44 c CA 3.065 59.406 56.329 0.019 0.000 1.725 44 c CB -2.214 40.263 42.510 -0.055 0.000 2.028 44 c HN -0.282 7.925 8.230 0.163 0.121 0.477 45 c N 1.210 120.009 118.600 0.332 0.000 2.432 45 c HA -0.362 4.471 4.570 0.438 0.000 0.277 45 c C 1.955 176.172 174.090 0.211 0.000 1.249 45 c CA 4.171 60.725 56.329 0.375 0.000 1.725 45 c CB -1.948 40.827 42.510 0.441 0.000 2.028 45 c HN -0.383 8.100 8.230 0.422 0.000 0.477 46 Q N -0.214 119.590 119.800 0.007 0.000 2.197 46 Q HA -0.482 3.642 4.340 -0.361 0.000 0.207 46 Q C 2.223 178.103 176.000 -0.200 0.000 0.984 46 Q CA 3.338 58.859 55.803 -0.471 0.000 0.869 46 Q CB -0.363 27.642 28.738 -1.220 0.000 0.906 46 Q HN 0.160 8.456 8.270 0.044 0.000 0.426 47 T N -0.184 114.313 114.554 -0.094 0.000 2.942 47 T HA -0.236 4.070 4.350 -0.074 0.000 0.265 47 T C 1.082 175.799 174.700 0.029 0.000 1.062 47 T CA 4.618 66.690 62.100 -0.047 0.000 1.139 47 T CB -0.368 68.469 68.868 -0.052 0.000 0.883 47 T HN -0.442 7.629 8.240 -0.069 0.127 0.468 48 H N 3.119 122.165 119.070 -0.041 0.000 2.352 48 H HA -0.387 4.147 4.556 -0.036 0.000 0.299 48 H C 1.866 177.161 175.328 -0.055 0.000 1.097 48 H CA 3.760 59.782 56.048 -0.045 0.000 1.311 48 H CB 0.133 29.873 29.762 -0.037 0.000 1.377 48 H HN -0.588 7.688 8.280 0.184 0.114 0.504 49 D N -1.830 118.517 120.400 -0.089 0.000 2.117 49 D HA -0.290 4.138 4.640 -0.353 0.000 0.198 49 D C 2.178 178.456 176.300 -0.036 0.000 0.982 49 D CA 4.042 57.955 54.000 -0.146 0.000 0.828 49 D CB -0.126 40.667 40.800 -0.012 0.000 0.967 49 D HN -0.502 7.892 8.370 0.043 0.002 0.464 50 N N -0.185 118.507 118.700 -0.013 0.000 2.272 50 N HA -0.244 4.507 4.740 0.019 0.000 0.185 50 N C 2.153 177.686 175.510 0.038 0.000 1.014 50 N CA 3.024 56.079 53.050 0.009 0.000 0.870 50 N CB -0.161 38.316 38.487 -0.015 0.000 0.975 50 N HN -0.649 7.648 8.380 -0.023 0.070 0.433 51 c N 0.341 118.951 118.600 0.017 0.000 2.486 51 c HA -0.184 4.402 4.570 0.026 0.000 0.279 51 c C 1.698 175.819 174.090 0.052 0.000 1.302 51 c CA 3.625 59.944 56.329 -0.016 0.000 1.720 51 c CB -1.658 40.765 42.510 -0.146 0.000 2.030 51 c HN -0.116 7.964 8.230 -0.008 0.145 0.490 52 Y N -0.967 119.212 120.300 -0.203 0.000 2.333 52 Y HA -0.435 4.018 4.550 -0.163 0.000 0.290 52 Y C 2.188 178.058 175.900 -0.050 0.000 1.144 52 Y CA 3.310 61.305 58.100 -0.175 0.000 1.228 52 Y CB -0.756 37.518 38.460 -0.310 0.000 0.985 52 Y HN -0.509 7.835 8.280 0.244 0.082 0.542 53 K N -1.656 118.817 120.400 0.121 0.000 2.007 53 K HA -0.334 4.020 4.320 0.057 0.000 0.206 53 K C 2.281 178.921 176.600 0.066 0.000 1.047 53 K CA 3.016 59.346 56.287 0.072 0.000 0.937 53 K CB -0.594 31.939 32.500 0.054 0.000 0.718 53 K HN -0.624 7.568 8.250 0.119 0.129 0.438 54 Q N -0.920 118.950 119.800 0.116 0.000 2.217 54 Q HA -0.348 3.991 4.340 -0.002 0.000 0.209 54 Q C 2.489 178.448 176.000 -0.069 0.000 0.988 54 Q CA 2.908 58.758 55.803 0.079 0.000 0.878 54 Q CB -0.249 28.662 28.738 0.288 0.000 0.909 54 Q HN -0.567 7.784 8.270 0.136 0.000 0.424 55 A N -2.728 120.194 122.820 0.169 0.000 1.902 55 A HA -0.259 3.799 4.320 -0.438 0.000 0.217 55 A C 0.386 177.903 177.584 -0.111 0.000 1.181 55 A CA 2.697 54.725 52.037 -0.016 0.000 0.623 55 A CB -0.543 18.572 19.000 0.191 0.000 0.818 55 A HN -0.447 7.801 8.150 0.348 0.111 0.443 56 K N -3.396 116.973 120.400 -0.051 0.000 2.057 56 K HA -0.323 3.969 4.320 -0.047 0.000 0.207 56 K C 2.067 178.622 176.600 -0.075 0.000 1.049 56 K CA 2.588 58.846 56.287 -0.049 0.000 0.931 56 K CB 0.005 32.497 32.500 -0.014 0.000 0.714 56 K HN -0.310 7.832 8.250 -0.007 0.103 0.440 57 K N -2.977 117.370 120.400 -0.087 0.000 2.147 57 K HA -0.276 4.003 4.320 -0.068 0.000 0.205 57 K C 0.897 177.416 176.600 -0.135 0.000 1.049 57 K CA 1.621 57.851 56.287 -0.095 0.000 0.936 57 K CB 0.055 32.500 32.500 -0.091 0.000 0.722 57 K HN -0.787 7.417 8.250 -0.076 0.000 0.446 58 L N 0.044 121.141 121.223 -0.210 0.000 2.559 58 L HA -0.269 3.929 4.340 -0.238 0.000 0.282 58 L C 0.560 177.343 176.870 -0.145 0.000 1.232 58 L CA 0.678 55.377 54.840 -0.235 0.000 0.885 58 L CB 0.455 42.301 42.059 -0.355 0.000 1.131 58 L HN -0.878 7.085 8.230 -0.249 0.117 0.498 59 D N 3.363 123.691 120.400 -0.119 0.000 2.108 59 D HA -0.360 4.239 4.640 -0.068 0.000 0.190 59 D C 2.046 178.304 176.300 -0.071 0.000 0.995 59 D CA 4.167 58.119 54.000 -0.080 0.000 0.834 59 D CB 0.163 40.922 40.800 -0.069 0.000 0.967 59 D HN 0.478 8.770 8.370 -0.129 0.000 0.446 60 S N -0.633 115.023 115.700 -0.074 0.000 2.378 60 S HA -0.399 4.046 4.470 -0.041 0.000 0.229 60 S C 2.325 176.894 174.600 -0.052 0.000 1.052 60 S CA 3.810 61.976 58.200 -0.056 0.000 1.084 60 S CB -0.231 62.934 63.200 -0.059 0.000 0.950 60 S HN 0.108 8.367 8.310 -0.084 0.000 0.440 61 c N -0.059 118.497 118.600 -0.073 0.000 2.422 61 c HA -0.203 4.342 4.570 -0.042 0.000 0.279 61 c C 2.066 176.130 174.090 -0.044 0.000 1.305 61 c CA 1.555 57.848 56.329 -0.059 0.000 1.757 61 c CB -1.951 40.506 42.510 -0.088 0.000 1.962 61 c HN 0.211 8.382 8.230 -0.102 -0.003 0.499 62 K N -0.366 120.004 120.400 -0.051 0.000 2.152 62 K HA -0.215 4.086 4.320 -0.031 0.000 0.206 62 K C 1.021 177.607 176.600 -0.022 0.000 1.048 62 K CA 2.737 59.003 56.287 -0.036 0.000 0.933 62 K CB 0.259 32.734 32.500 -0.042 0.000 0.721 62 K HN -0.061 8.025 8.250 -0.067 0.124 0.447 63 V N -1.355 118.545 119.914 -0.023 0.000 2.611 63 V HA 0.145 4.260 4.120 -0.009 0.000 0.286 63 V C -1.492 174.598 176.094 -0.008 0.000 1.118 63 V CA -0.718 61.574 62.300 -0.013 0.000 1.334 63 V CB -0.763 31.051 31.823 -0.015 0.000 1.555 63 V HN -0.529 7.523 8.190 -0.030 0.120 0.594 64 L N 2.479 123.699 121.223 -0.004 0.000 3.112 64 L HA 0.256 4.599 4.340 0.004 0.000 0.166 64 L C 0.373 177.250 176.870 0.013 0.000 1.170 64 L CA 1.195 56.037 54.840 0.004 0.000 0.854 64 L CB 1.277 43.336 42.059 -0.000 0.000 1.424 64 L HN -0.480 7.747 8.230 -0.005 0.000 0.542 65 V N -3.032 116.892 119.914 0.017 0.000 3.861 65 V HA 0.069 4.204 4.120 0.025 0.000 0.454 65 V C -0.712 175.401 176.094 0.033 0.000 1.667 65 V CA -0.963 61.353 62.300 0.028 0.000 1.793 65 V CB 0.965 32.810 31.823 0.037 0.000 1.098 65 V HN 0.160 8.358 8.190 0.013 0.000 0.544 66 D N 0.076 120.490 120.400 0.024 0.000 2.720 66 D HA -0.268 4.383 4.640 0.019 0.000 0.229 66 D C -1.672 174.658 176.300 0.050 0.000 1.198 66 D CA 1.836 55.853 54.000 0.028 0.000 0.639 66 D CB -1.094 39.722 40.800 0.027 0.000 1.003 66 D HN 0.406 8.784 8.370 0.015 0.000 0.411 67 N N -2.113 116.620 118.700 0.055 0.000 3.193 67 N HA 0.132 4.943 4.740 0.118 0.000 0.234 67 N C -2.242 173.316 175.510 0.080 0.000 1.267 67 N CA -0.482 52.626 53.050 0.098 0.000 0.875 67 N CB 1.739 40.296 38.487 0.117 0.000 1.592 67 N HN -0.312 8.090 8.380 0.037 -0.000 0.648 68 P HA 0.219 4.606 4.420 -0.054 0.000 0.253 68 P C -1.593 175.682 177.300 -0.041 0.000 1.281 68 P CA 0.263 63.325 63.100 -0.063 0.000 0.792 68 P CB -0.084 31.513 31.700 -0.171 0.000 1.193 69 Y N -1.320 119.044 120.300 0.107 0.000 2.222 69 Y HA -0.057 4.593 4.550 0.167 0.000 0.290 69 Y C 1.333 177.288 175.900 0.091 0.000 1.123 69 Y CA 2.074 60.246 58.100 0.120 0.000 1.120 69 Y CB 0.459 38.976 38.460 0.095 0.000 1.060 69 Y HN -0.965 7.511 8.280 0.241 -0.050 0.508 70 T N -2.307 112.409 114.554 0.270 0.000 2.918 70 T HA -0.338 4.113 4.350 0.167 0.000 0.271 70 T C 0.309 175.089 174.700 0.135 0.000 1.104 70 T CA 2.754 64.955 62.100 0.169 0.000 1.114 70 T CB 0.305 69.249 68.868 0.127 0.000 0.855 70 T HN -0.271 8.516 8.240 0.285 -0.376 0.518 71 N N 1.877 120.651 118.700 0.124 0.000 2.406 71 N HA -0.208 4.585 4.740 0.088 0.000 0.269 71 N C -1.299 174.277 175.510 0.110 0.000 1.210 71 N CA 0.370 53.478 53.050 0.097 0.000 0.966 71 N CB -0.375 38.151 38.487 0.065 0.000 1.293 71 N HN -0.440 7.962 8.380 0.134 0.059 0.491 72 N N 5.025 123.777 118.700 0.086 0.000 2.455 72 N HA 0.095 4.783 4.740 -0.087 0.000 0.280 72 N C -0.860 174.658 175.510 0.014 0.000 1.055 72 N CA -0.463 52.584 53.050 -0.005 0.000 0.961 72 N CB 0.782 39.292 38.487 0.038 0.000 1.121 72 N HN -0.531 7.902 8.380 0.090 0.000 0.476 73 Y N 0.750 121.058 120.300 0.013 0.000 2.496 73 Y HA 0.306 4.886 4.550 0.050 0.000 0.331 73 Y C -1.329 174.635 175.900 0.107 0.000 1.140 73 Y CA -2.274 55.848 58.100 0.037 0.000 1.166 73 Y CB 1.821 40.273 38.460 -0.013 0.000 1.249 73 Y HN -0.451 7.501 8.280 -0.749 -0.121 0.479 74 S N 1.879 117.755 115.700 0.293 0.000 2.541 74 S HA 0.206 4.835 4.470 0.264 0.000 0.283 74 S C -1.626 173.253 174.600 0.466 0.000 1.196 74 S CA -0.306 58.070 58.200 0.294 0.000 1.062 74 S CB 0.971 64.281 63.200 0.184 0.000 1.009 74 S HN 0.384 8.869 8.310 0.292 0.000 0.502 75 Y N 1.029 121.422 120.300 0.155 0.000 2.900 75 Y HA 0.564 5.263 4.550 0.142 -0.064 0.318 75 Y C -2.430 173.535 175.900 0.109 0.000 1.457 75 Y CA -1.786 56.410 58.100 0.159 0.000 1.082 75 Y CB 2.125 40.735 38.460 0.251 0.000 1.419 75 Y HN -0.037 8.489 8.280 0.409 0.000 0.459 76 S N -2.779 112.792 115.700 -0.214 0.000 2.611 76 S HA 0.242 4.374 4.470 -0.562 0.000 0.268 76 S C -2.952 171.608 174.600 -0.068 0.000 1.156 76 S CA -0.285 57.734 58.200 -0.301 0.000 0.817 76 S CB 2.773 65.901 63.200 -0.120 0.000 1.122 76 S HN 0.657 8.969 8.310 0.174 0.102 0.466 77 c N 1.188 119.755 118.600 -0.056 0.000 2.771 77 c HA 1.073 5.854 4.570 0.073 -0.168 0.333 77 c C -1.780 172.319 174.090 0.014 0.000 1.267 77 c CA -2.495 53.852 56.329 0.029 0.000 1.721 77 c CB 2.817 45.355 42.510 0.047 0.000 2.222 77 c HN 0.189 8.358 8.230 -0.102 0.000 0.485 78 S N 2.298 118.013 115.700 0.025 0.000 2.751 78 S HA -0.068 4.409 4.470 0.012 0.000 0.289 78 S C -2.019 172.592 174.600 0.018 0.000 0.965 78 S CA -0.143 58.066 58.200 0.016 0.000 0.855 78 S CB 0.659 63.865 63.200 0.011 0.000 1.068 78 S HN 0.273 8.606 8.310 0.037 0.000 0.462 79 N N 3.381 122.089 118.700 0.014 0.000 2.699 79 N HA -0.450 4.296 4.740 0.011 0.000 0.256 79 N C -0.890 174.630 175.510 0.016 0.000 0.993 79 N CA 1.424 54.482 53.050 0.013 0.000 0.759 79 N CB -1.834 36.659 38.487 0.011 0.000 0.906 79 N HN 0.648 9.035 8.380 0.012 0.000 0.541 80 N N -8.310 110.401 118.700 0.019 0.000 2.708 80 N HA -0.443 4.478 4.740 0.026 -0.165 0.251 80 N C -1.845 173.678 175.510 0.023 0.000 1.017 80 N CA 1.559 54.622 53.050 0.022 0.000 0.742 80 N CB -1.039 37.458 38.487 0.017 0.000 0.943 80 N HN 0.249 8.644 8.380 0.019 -0.004 0.539 81 E N -4.265 115.952 120.200 0.028 0.000 2.369 81 E HA 0.225 4.589 4.350 0.024 0.000 0.270 81 E C -1.823 174.809 176.600 0.052 0.000 0.909 81 E CA -1.511 54.907 56.400 0.030 0.000 0.775 81 E CB 4.663 34.377 29.700 0.022 0.000 1.270 81 E HN -0.103 8.149 8.360 0.030 0.126 0.445 82 I N 1.517 122.122 120.570 0.059 0.000 2.392 82 I HA 0.290 4.650 4.170 0.149 -0.100 0.295 82 I C -0.405 175.775 176.117 0.104 0.000 0.985 82 I CA -0.355 61.011 61.300 0.109 0.000 1.221 82 I CB 2.331 40.388 38.000 0.095 0.000 1.366 82 I HN 0.228 8.462 8.210 0.039 0.000 0.467 83 T N 8.134 122.773 114.554 0.141 0.000 2.779 83 T HA 0.282 4.677 4.350 0.076 0.000 0.280 83 T C -2.092 172.711 174.700 0.172 0.000 0.987 83 T CA -0.177 61.987 62.100 0.107 0.000 0.966 83 T CB 1.637 70.540 68.868 0.059 0.000 0.933 83 T HN 1.043 9.283 8.240 0.184 0.110 0.442 84 c N 7.243 125.920 118.600 0.129 0.000 2.408 84 c HA 0.407 5.271 4.570 0.278 -0.127 0.321 84 c C -0.647 173.512 174.090 0.114 0.000 1.245 84 c CA -1.879 54.546 56.329 0.160 0.000 1.523 84 c CB 2.160 44.711 42.510 0.067 0.000 2.178 84 c HN 0.755 9.035 8.230 0.083 0.000 0.488 85 S N 6.617 122.401 115.700 0.140 0.000 2.737 85 S HA -0.120 4.397 4.470 0.079 0.000 0.315 85 S C 1.263 175.905 174.600 0.069 0.000 1.236 85 S CA 1.056 59.315 58.200 0.097 0.000 1.093 85 S CB 0.505 63.775 63.200 0.116 0.000 0.832 85 S HN 0.491 8.923 8.310 0.203 0.000 0.507 86 S N 6.207 121.936 115.700 0.049 0.000 2.442 86 S HA -0.282 4.205 4.470 0.029 0.000 0.236 86 S C 0.733 175.353 174.600 0.034 0.000 1.007 86 S CA 2.790 61.011 58.200 0.034 0.000 0.965 86 S CB -0.324 62.892 63.200 0.027 0.000 0.773 86 S HN 0.504 8.843 8.310 0.047 0.000 0.504 87 E N -0.911 119.314 120.200 0.041 0.000 2.267 87 E HA -0.168 4.200 4.350 0.030 0.000 0.197 87 E C -0.165 176.459 176.600 0.040 0.000 0.998 87 E CA 0.764 57.187 56.400 0.038 0.000 0.830 87 E CB -0.170 29.556 29.700 0.044 0.000 0.751 87 E HN -0.138 8.213 8.360 0.046 0.037 0.491 88 N N -0.305 118.425 118.700 0.049 0.000 2.315 88 N HA -0.303 4.661 4.740 0.059 -0.189 0.270 88 N C -0.611 174.917 175.510 0.029 0.000 1.329 88 N CA 0.515 53.593 53.050 0.047 0.000 0.860 88 N CB 0.221 38.734 38.487 0.044 0.000 1.095 88 N HN -0.438 7.820 8.380 0.056 0.156 0.487 89 N N 0.786 119.502 118.700 0.026 0.000 2.240 89 N HA -0.164 4.584 4.740 0.013 0.000 0.250 89 N C 1.093 176.609 175.510 0.010 0.000 1.316 89 N CA 0.402 53.461 53.050 0.015 0.000 0.894 89 N CB 0.115 38.608 38.487 0.011 0.000 1.101 89 N HN -0.271 8.128 8.380 0.033 0.000 0.491 90 A N -1.391 121.428 122.820 -0.002 0.000 1.884 90 A HA -0.425 3.897 4.320 0.002 0.000 0.219 90 A C 1.915 179.502 177.584 0.006 0.000 1.197 90 A CA 3.676 55.708 52.037 -0.009 0.000 0.637 90 A CB -0.797 18.178 19.000 -0.042 0.000 0.827 90 A HN 0.531 8.677 8.150 -0.007 0.000 0.450 91 c N 0.263 118.856 118.600 -0.011 0.000 2.432 91 c HA -0.131 4.440 4.570 0.001 0.000 0.277 91 c C 2.501 176.604 174.090 0.022 0.000 1.249 91 c CA 2.547 58.877 56.329 0.002 0.000 1.725 91 c CB -1.647 40.850 42.510 -0.021 0.000 2.028 91 c HN 0.143 8.381 8.230 -0.021 -0.020 0.477 92 E N -0.623 119.585 120.200 0.014 0.000 2.118 92 E HA -0.442 3.916 4.350 0.015 0.000 0.195 92 E C 2.417 178.997 176.600 -0.033 0.000 0.992 92 E CA 3.400 59.808 56.400 0.013 0.000 0.804 92 E CB -0.146 29.581 29.700 0.045 0.000 0.741 92 E HN 0.775 9.786 8.360 0.015 -0.642 0.458 93 A N -0.603 122.213 122.820 -0.007 0.000 1.929 93 A HA -0.190 4.090 4.320 -0.067 0.000 0.216 93 A C 1.335 178.893 177.584 -0.044 0.000 1.176 93 A CA 2.884 54.903 52.037 -0.030 0.000 0.628 93 A CB -0.370 18.637 19.000 0.012 0.000 0.816 93 A HN 0.657 8.697 8.150 0.017 0.119 0.444 94 F N 0.099 119.955 119.950 -0.157 0.000 2.146 94 F HA -0.347 4.088 4.527 -0.154 0.000 0.298 94 F C 1.506 177.144 175.800 -0.270 0.000 1.096 94 F CA 3.446 61.337 58.000 -0.182 0.000 1.275 94 F CB 0.664 39.567 39.000 -0.162 0.000 1.008 94 F HN -0.334 7.974 8.300 0.157 0.086 0.480 95 I N -1.455 118.963 120.570 -0.253 0.000 2.286 95 I HA -0.463 3.312 4.170 -0.658 0.000 0.248 95 I C 1.683 177.437 176.117 -0.606 0.000 1.115 95 I CA 2.339 63.342 61.300 -0.494 0.000 1.392 95 I CB -2.023 35.773 38.000 -0.341 0.000 1.065 95 I HN 0.109 8.270 8.210 -0.080 0.000 0.418 96 c N 1.222 119.438 118.600 -0.639 0.000 2.446 96 c HA -0.435 3.407 4.570 -1.213 0.000 0.277 96 c C 1.785 175.612 174.090 -0.438 0.000 1.275 96 c CA 3.525 59.388 56.329 -0.776 0.000 1.727 96 c CB -1.584 40.555 42.510 -0.619 0.000 2.010 96 c HN -0.358 7.577 8.230 -0.480 0.007 0.486 97 N N 0.220 118.695 118.700 -0.375 0.000 2.205 97 N HA -0.288 4.323 4.740 -0.215 0.000 0.186 97 N C 2.055 177.379 175.510 -0.311 0.000 1.015 97 N CA 2.738 55.604 53.050 -0.306 0.000 0.862 97 N CB -0.952 37.335 38.487 -0.335 0.000 0.986 97 N HN -0.247 7.908 8.380 -0.374 0.000 0.429 98 c N -0.524 117.831 118.600 -0.409 0.000 2.462 98 c HA -0.215 4.212 4.570 -0.238 0.000 0.278 98 c C 1.845 175.999 174.090 0.108 0.000 1.253 98 c CA 3.282 59.471 56.329 -0.234 0.000 1.713 98 c CB -1.499 40.773 42.510 -0.396 0.000 2.049 98 c HN -0.317 7.464 8.230 -0.538 0.126 0.477 99 D N 0.208 120.686 120.400 0.129 0.000 2.117 99 D HA -0.160 4.914 4.640 0.723 0.000 0.198 99 D C 2.322 178.758 176.300 0.227 0.000 0.982 99 D CA 3.387 57.643 54.000 0.426 0.000 0.828 99 D CB -0.340 40.676 40.800 0.361 0.000 0.967 99 D HN -0.565 7.752 8.370 -0.087 0.000 0.464 100 R N -0.408 120.102 120.500 0.017 0.000 2.075 100 R HA -0.337 3.995 4.340 -0.014 0.000 0.232 100 R C 1.975 178.238 176.300 -0.062 0.000 1.126 100 R CA 3.232 59.313 56.100 -0.031 0.000 0.963 100 R CB 0.027 30.284 30.300 -0.071 0.000 0.858 100 R HN 0.255 8.483 8.270 -0.072 0.000 0.435 101 N N -1.278 117.376 118.700 -0.077 0.000 2.289 101 N HA -0.226 4.441 4.740 -0.121 0.000 0.184 101 N C 1.875 177.273 175.510 -0.187 0.000 1.016 101 N CA 2.649 55.629 53.050 -0.117 0.000 0.872 101 N CB -0.573 37.847 38.487 -0.112 0.000 0.973 101 N HN -0.079 8.143 8.380 -0.080 0.110 0.433 102 A N 0.034 122.767 122.820 -0.146 0.000 1.898 102 A HA -0.154 3.842 4.320 -0.539 0.000 0.214 102 A C 1.232 178.301 177.584 -0.859 0.000 1.183 102 A CA 2.907 54.692 52.037 -0.420 0.000 0.622 102 A CB -0.627 18.359 19.000 -0.023 0.000 0.824 102 A HN -0.570 7.437 8.150 0.002 0.145 0.444 103 A N -1.483 121.136 122.820 -0.335 0.000 1.969 103 A HA -0.248 4.162 4.320 0.150 0.000 0.218 103 A C 2.088 179.557 177.584 -0.192 0.000 1.169 103 A CA 2.844 54.790 52.037 -0.153 0.000 0.635 103 A CB -0.685 18.274 19.000 -0.068 0.000 0.810 103 A HN -0.470 7.595 8.150 -0.142 0.000 0.445 104 I N -2.471 117.968 120.570 -0.219 0.000 2.353 104 I HA -0.390 3.725 4.170 -0.091 0.000 0.248 104 I C 1.873 177.866 176.117 -0.205 0.000 1.119 104 I CA 3.771 64.978 61.300 -0.155 0.000 1.417 104 I CB -0.173 37.752 38.000 -0.126 0.000 1.078 104 I HN -0.476 7.585 8.210 -0.219 0.018 0.421 105 c N 1.295 119.673 118.600 -0.370 0.000 2.453 105 c HA -0.381 4.071 4.570 -0.196 0.000 0.277 105 c C 1.790 175.738 174.090 -0.237 0.000 1.262 105 c CA 3.665 59.793 56.329 -0.335 0.000 1.718 105 c CB -2.274 39.951 42.510 -0.475 0.000 2.031 105 c HN -0.557 7.298 8.230 -0.481 0.087 0.480 106 F N -2.300 117.554 119.950 -0.160 0.000 2.126 106 F HA -0.285 4.032 4.527 -0.349 0.000 0.299 106 F C 2.307 177.971 175.800 -0.226 0.000 1.096 106 F CA 1.491 59.312 58.000 -0.299 0.000 1.255 106 F CB -0.879 37.882 39.000 -0.399 0.000 0.997 106 F HN -0.339 7.343 8.300 -1.031 0.000 0.479 107 S N -3.136 112.584 115.700 0.034 0.000 2.522 107 S HA -0.111 4.379 4.470 0.033 0.000 0.227 107 S C 0.606 175.205 174.600 -0.002 0.000 0.986 107 S CA 2.250 60.461 58.200 0.019 0.000 0.929 107 S CB 0.115 63.326 63.200 0.020 0.000 0.769 107 S HN -0.442 7.864 8.310 0.008 0.008 0.529 108 K N -0.473 119.913 120.400 -0.024 0.000 2.354 108 K HA 0.103 4.416 4.320 -0.012 0.000 0.194 108 K C -0.333 176.262 176.600 -0.007 0.000 1.038 108 K CA -0.077 56.197 56.287 -0.021 0.000 1.052 108 K CB 1.525 33.999 32.500 -0.044 0.000 0.861 108 K HN -0.286 7.739 8.250 -0.045 0.197 0.535 109 V N -2.507 117.407 119.914 0.000 0.000 2.919 109 V HA 0.429 4.562 4.120 0.022 0.000 0.316 109 V C -2.784 173.329 176.094 0.031 0.000 1.077 109 V CA -4.659 57.654 62.300 0.022 0.000 0.977 109 V CB 0.698 32.544 31.823 0.039 0.000 1.039 109 V HN -0.396 7.645 8.190 -0.005 0.145 0.441 110 P HA 0.048 4.506 4.420 0.063 0.000 0.275 110 P C -2.132 175.228 177.300 0.101 0.000 1.266 110 P CA -0.363 62.774 63.100 0.061 0.000 0.793 110 P CB 0.792 32.518 31.700 0.043 0.000 1.074 111 Y N -0.588 119.673 120.300 -0.064 0.000 2.354 111 Y HA 0.179 4.612 4.550 -0.197 0.000 0.330 111 Y C -2.056 173.807 175.900 -0.061 0.000 1.011 111 Y CA -0.839 57.183 58.100 -0.129 0.000 1.099 111 Y CB 2.331 40.712 38.460 -0.131 0.000 1.179 111 Y HN -0.153 8.200 8.280 0.122 0.000 0.442 112 N N 8.311 126.696 118.700 -0.524 0.000 2.439 112 N HA 0.165 4.643 4.740 -0.438 0.000 0.249 112 N C -0.113 174.974 175.510 -0.706 0.000 1.003 112 N CA -0.325 52.419 53.050 -0.511 0.000 0.942 112 N CB 1.228 39.513 38.487 -0.336 0.000 1.115 112 N HN 0.238 8.488 8.380 -0.216 0.000 0.505 113 K N 3.940 123.925 120.400 -0.692 0.000 2.211 113 K HA -0.270 3.754 4.320 -0.493 0.000 0.203 113 K C 2.083 178.618 176.600 -0.109 0.000 1.050 113 K CA 2.786 58.830 56.287 -0.405 0.000 0.945 113 K CB -0.038 32.333 32.500 -0.214 0.000 0.732 113 K HN 0.661 8.571 8.250 -0.566 0.000 0.451 114 E N -0.849 119.284 120.200 -0.111 0.000 2.072 114 E HA -0.246 4.112 4.350 0.013 0.000 0.191 114 E C 0.861 177.549 176.600 0.147 0.000 0.985 114 E CA 2.224 58.621 56.400 -0.005 0.000 0.801 114 E CB -0.181 29.477 29.700 -0.070 0.000 0.750 114 E HN 0.252 8.461 8.360 -0.201 0.030 0.452 115 H N -3.337 115.775 119.070 0.071 0.000 2.561 115 H HA -0.122 4.457 4.556 0.038 0.000 0.278 115 H C 0.236 175.667 175.328 0.173 0.000 1.014 115 H CA -0.062 56.051 56.048 0.107 0.000 1.211 115 H CB 0.015 29.889 29.762 0.187 0.000 1.365 115 H HN -0.509 7.808 8.280 0.062 0.000 0.594 116 K N -0.587 120.044 120.400 0.384 0.000 2.469 116 K HA -0.370 4.330 4.320 0.633 0.000 0.274 116 K C -0.156 176.562 176.600 0.196 0.000 0.983 116 K CA 1.215 57.734 56.287 0.387 0.000 0.974 116 K CB 0.313 32.985 32.500 0.287 0.000 0.913 116 K HN -0.791 7.423 8.250 0.283 0.205 0.493 117 N N 0.031 118.827 118.700 0.160 0.000 2.641 117 N HA -0.452 4.324 4.740 0.061 0.000 0.267 117 N C -1.060 174.468 175.510 0.029 0.000 1.087 117 N CA 1.306 54.401 53.050 0.075 0.000 0.731 117 N CB -0.711 37.821 38.487 0.075 0.000 0.886 117 N HN 0.140 8.651 8.380 0.219 0.000 0.547 118 L N -0.430 120.780 121.223 -0.022 0.000 2.475 118 L HA 0.098 4.414 4.340 -0.039 0.000 0.253 118 L C -0.731 176.105 176.870 -0.056 0.000 1.198 118 L CA 0.250 55.051 54.840 -0.064 0.000 0.814 118 L CB 1.210 43.175 42.059 -0.156 0.000 1.134 118 L HN -0.297 7.908 8.230 -0.042 0.000 0.478 119 D N 0.249 120.613 120.400 -0.060 0.000 2.274 119 D HA 0.170 4.788 4.640 -0.038 0.000 0.239 119 D C 0.686 176.947 176.300 -0.065 0.000 1.104 119 D CA -0.615 53.355 54.000 -0.049 0.000 0.840 119 D CB 0.710 41.488 40.800 -0.036 0.000 1.100 119 D HN 0.100 8.429 8.370 -0.068 0.000 0.477 120 K N 5.616 125.979 120.400 -0.062 0.000 2.362 120 K HA -0.324 3.940 4.320 -0.094 0.000 0.202 120 K C 1.818 178.382 176.600 -0.060 0.000 1.045 120 K CA 2.461 58.705 56.287 -0.072 0.000 0.936 120 K CB -0.100 32.364 32.500 -0.061 0.000 0.747 120 K HN 0.571 8.791 8.250 -0.051 0.000 0.467 121 K N -1.730 118.642 120.400 -0.047 0.000 2.442 121 K HA -0.173 4.126 4.320 -0.035 0.000 0.198 121 K C 0.783 177.358 176.600 -0.042 0.000 1.042 121 K CA 1.842 58.107 56.287 -0.038 0.000 0.958 121 K CB -0.426 32.056 32.500 -0.029 0.000 0.766 121 K HN -0.612 7.822 8.250 -0.044 -0.211 0.474 122 N N -2.824 115.843 118.700 -0.055 0.000 2.325 122 N HA 0.076 4.789 4.740 -0.045 0.000 0.182 122 N C -0.975 174.497 175.510 -0.064 0.000 1.088 122 N CA 0.999 54.014 53.050 -0.058 0.000 0.879 122 N CB 1.752 40.193 38.487 -0.076 0.000 0.983 122 N HN -0.053 8.096 8.380 -0.063 0.193 0.471 123 c N 0.000 118.556 118.600 -0.073 0.000 2.653 123 c HA 0.000 4.527 4.570 -0.071 0.000 0.325 123 c CA 0.000 56.281 56.329 -0.079 0.000 1.963 123 c CB 0.000 42.436 42.510 -0.123 0.000 2.134 123 c HN 0.000 7.982 8.230 -0.073 0.204 0.568