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 1a9v_1_A DATA FIRST_RESID 1 DATA SEQUENCE SQVDVKDcAN HEIKKVLVPG cHGSEPcIIH RGKPFQLEAV FEANQNTKTA DATA SEQUENCE KIEIKASIDG LEVDVPGIDP NAcHYMKcPL VKGQQYDIKY TWNVPKIAPK DATA SEQUENCE SENVVVTVKV MGDDGVLAcA IATHAKIRD 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 S HA 0.000 4.489 4.470 0.032 0.000 0.327 1 S C 0.000 174.625 174.600 0.042 0.000 1.055 1 S CA 0.000 58.216 58.200 0.027 0.000 1.107 1 S CB 0.000 63.210 63.200 0.017 0.000 0.593 2 Q N -0.916 118.913 119.800 0.049 0.000 3.217 2 Q HA -0.198 4.173 4.340 0.052 0.000 0.025 2 Q C -1.781 174.264 176.000 0.076 0.000 1.708 2 Q CA 0.879 56.715 55.803 0.055 0.000 0.234 2 Q CB 0.503 29.268 28.738 0.045 0.000 0.989 2 Q HN 0.115 8.412 8.270 0.045 0.000 0.321 3 V N -4.805 115.153 119.914 0.073 0.000 3.202 3 V HA 0.366 4.713 4.120 0.114 -0.159 0.306 3 V C -2.415 173.722 176.094 0.072 0.000 1.283 3 V CA -2.821 59.530 62.300 0.086 0.000 1.065 3 V CB 4.093 35.959 31.823 0.072 0.000 1.079 3 V HN -0.067 8.159 8.190 0.061 0.000 0.448 4 D N 0.229 120.679 120.400 0.085 0.000 2.302 4 D HA 0.060 4.736 4.640 0.059 0.000 0.248 4 D C -0.970 175.360 176.300 0.051 0.000 1.094 4 D CA 1.072 55.118 54.000 0.077 0.000 0.897 4 D CB 1.254 42.125 40.800 0.118 0.000 1.200 4 D HN -0.276 8.152 8.370 0.098 0.000 0.429 5 V N 3.360 123.285 119.914 0.019 0.000 3.887 5 V HA 0.022 4.147 4.120 -0.017 -0.015 0.171 5 V C -1.685 174.389 176.094 -0.033 0.000 1.450 5 V CA 0.340 62.635 62.300 -0.008 0.000 1.106 5 V CB 1.881 33.710 31.823 0.010 0.000 1.124 5 V HN 0.160 8.362 8.190 0.020 0.000 0.576 6 K N -3.010 117.375 120.400 -0.024 0.000 6.128 6 K HA -0.279 4.021 4.320 -0.033 0.000 0.646 6 K C -2.340 174.222 176.600 -0.064 0.000 2.516 6 K CA 0.399 56.660 56.287 -0.043 0.000 1.948 6 K CB -0.292 32.175 32.500 -0.055 0.000 2.706 6 K HN -0.199 8.047 8.250 -0.007 0.000 0.158 7 D N 0.954 121.301 120.400 -0.089 0.000 2.253 7 D HA 0.551 5.300 4.640 -0.109 -0.174 0.249 7 D C 0.505 176.712 176.300 -0.155 0.000 1.049 7 D CA -0.389 53.530 54.000 -0.135 0.000 0.929 7 D CB 1.982 42.662 40.800 -0.201 0.000 1.176 7 D HN 0.068 8.388 8.370 -0.084 0.000 0.437 8 c N 1.005 119.514 118.600 -0.152 0.000 3.486 8 c HA 0.636 5.130 4.570 -0.128 0.000 0.264 8 c C -1.026 172.985 174.090 -0.132 0.000 1.756 8 c CA -0.711 55.539 56.329 -0.132 0.000 1.764 8 c CB 0.773 43.218 42.510 -0.108 0.000 3.238 8 c HN 0.227 8.369 8.230 -0.146 0.000 0.524 9 A N 2.184 124.908 122.820 -0.159 0.000 1.962 9 A HA 0.189 4.451 4.320 -0.096 0.000 0.202 9 A C -1.663 175.854 177.584 -0.112 0.000 2.303 9 A CA 0.806 52.771 52.037 -0.120 0.000 1.341 9 A CB 1.006 19.936 19.000 -0.117 0.000 1.044 9 A HN 0.212 8.584 8.150 -0.198 -0.341 0.583 10 N N -0.509 118.125 118.700 -0.109 0.000 2.732 10 N HA -0.031 4.721 4.740 0.019 0.000 0.230 10 N C -1.281 174.292 175.510 0.106 0.000 1.487 10 N CA 0.571 53.629 53.050 0.014 0.000 0.765 10 N CB -0.307 38.222 38.487 0.069 0.000 1.384 10 N HN -0.241 8.069 8.380 -0.116 0.000 0.530 11 H N -3.637 115.434 119.070 0.002 0.000 2.581 11 H HA -0.369 4.195 4.556 0.015 0.000 0.318 11 H C -0.287 175.057 175.328 0.026 0.000 1.041 11 H CA 1.678 57.734 56.048 0.013 0.000 1.140 11 H CB -1.398 28.371 29.762 0.011 0.000 1.421 11 H HN -0.005 8.074 8.280 -0.782 -0.268 0.396 12 E N -3.026 117.230 120.200 0.093 0.000 2.394 12 E HA -0.027 4.392 4.350 0.114 0.000 0.191 12 E C -2.141 174.536 176.600 0.129 0.000 1.044 12 E CA 0.303 56.764 56.400 0.101 0.000 0.939 12 E CB 0.341 30.084 29.700 0.071 0.000 1.089 12 E HN -0.023 8.310 8.360 0.026 0.044 0.456 13 I N -4.080 116.560 120.570 0.118 0.000 3.654 13 I HA -0.009 4.328 4.170 0.278 0.000 0.278 13 I C -0.721 175.472 176.117 0.126 0.000 1.193 13 I CA -1.284 60.114 61.300 0.164 0.000 1.087 13 I CB 2.094 40.156 38.000 0.103 0.000 1.372 13 I HN -0.539 7.628 8.210 0.094 0.099 0.507 14 K N -2.649 117.820 120.400 0.116 0.000 3.035 14 K HA 0.154 4.512 4.320 0.063 0.000 0.186 14 K C -1.059 175.577 176.600 0.060 0.000 1.903 14 K CA -0.227 56.102 56.287 0.070 0.000 1.445 14 K CB 2.006 34.533 32.500 0.045 0.000 2.187 14 K HN -0.086 8.251 8.250 0.144 0.000 0.619 15 K N 1.198 121.639 120.400 0.069 0.000 2.501 15 K HA 0.261 4.613 4.320 0.053 0.000 0.252 15 K C -2.683 173.963 176.600 0.076 0.000 0.934 15 K CA -0.338 55.983 56.287 0.057 0.000 0.797 15 K CB 2.938 35.458 32.500 0.033 0.000 1.270 15 K HN -0.266 8.037 8.250 0.089 0.000 0.431 16 V N 3.837 123.791 119.914 0.067 0.000 2.398 16 V HA 0.497 4.849 4.120 0.089 -0.178 0.282 16 V C -1.498 174.632 176.094 0.060 0.000 1.014 16 V CA -1.877 60.466 62.300 0.071 0.000 0.838 16 V CB -0.113 31.746 31.823 0.060 0.000 1.018 16 V HN 0.355 8.579 8.190 0.056 0.000 0.432 17 L N 7.888 129.148 121.223 0.063 0.000 2.265 17 L HA 0.199 4.572 4.340 0.055 0.000 0.288 17 L C -1.990 174.919 176.870 0.065 0.000 1.058 17 L CA -0.867 54.008 54.840 0.058 0.000 0.809 17 L CB 1.492 43.583 42.059 0.053 0.000 1.179 17 L HN 0.745 9.017 8.230 0.069 0.000 0.429 18 V N 4.415 124.364 119.914 0.058 0.000 2.971 18 V HA 0.551 4.892 4.120 0.085 -0.170 0.309 18 V C -2.086 174.034 176.094 0.044 0.000 1.130 18 V CA -4.197 58.142 62.300 0.066 0.000 0.964 18 V CB 3.827 35.687 31.823 0.062 0.000 1.029 18 V HN 0.174 8.394 8.190 0.051 0.000 0.427 19 P HA 0.103 4.508 4.420 -0.025 0.000 0.269 19 P C -0.773 176.510 177.300 -0.028 0.000 1.263 19 P CA 0.079 63.173 63.100 -0.010 0.000 0.813 19 P CB -0.176 31.514 31.700 -0.017 0.000 0.868 20 G N 3.564 112.328 108.800 -0.061 0.000 2.123 20 G HA2 -0.084 3.825 3.960 -0.085 0.000 0.100 20 G HA3 -0.084 3.863 3.960 -0.022 0.000 0.100 20 G C -2.274 172.535 174.900 -0.151 0.000 1.023 20 G CA 0.232 45.290 45.100 -0.071 0.000 1.101 20 G HN -0.094 8.158 8.290 -0.064 0.000 0.331 21 c N 0.839 119.357 118.600 -0.137 0.000 2.345 21 c HA 0.414 4.650 4.570 -0.557 0.000 0.369 21 c C -0.295 173.635 174.090 -0.266 0.000 1.273 21 c CA -1.592 54.551 56.329 -0.309 0.000 2.310 21 c CB 1.845 44.296 42.510 -0.098 0.000 2.219 21 c HN -0.096 8.103 8.230 -0.053 0.000 0.587 22 H N -4.444 114.638 119.070 0.019 0.000 3.480 22 H HA 0.139 4.707 4.556 0.021 0.000 0.257 22 H C -0.937 174.402 175.328 0.018 0.000 1.196 22 H CA -0.851 55.207 56.048 0.016 0.000 1.100 22 H CB 0.949 30.714 29.762 0.005 0.000 1.683 22 H HN 0.280 8.242 8.280 -0.529 0.000 0.702 23 G N 0.637 109.583 108.800 0.243 0.000 2.393 23 G HA2 -0.078 3.955 3.960 0.121 0.000 0.264 23 G HA3 -0.078 3.984 3.960 0.169 0.000 0.264 23 G C -0.684 174.287 174.900 0.119 0.000 1.221 23 G CA 0.124 45.323 45.100 0.164 0.000 0.912 23 G HN -0.819 7.554 8.290 0.138 0.000 0.483 24 S N -0.201 115.554 115.700 0.092 0.000 2.547 24 S HA -0.214 4.317 4.470 0.102 0.000 0.235 24 S C 0.291 174.900 174.600 0.015 0.000 0.980 24 S CA 1.287 59.531 58.200 0.073 0.000 0.941 24 S CB -0.015 63.218 63.200 0.056 0.000 0.763 24 S HN 0.313 8.673 8.310 0.083 0.000 0.532 25 E N 1.217 121.426 120.200 0.015 0.000 2.451 25 E HA 0.061 4.369 4.350 -0.069 0.000 0.256 25 E C -2.246 174.161 176.600 -0.323 0.000 1.294 25 E CA -0.739 55.620 56.400 -0.068 0.000 1.005 25 E CB 0.538 30.300 29.700 0.104 0.000 0.990 25 E HN -0.466 7.874 8.360 0.093 0.076 0.505 26 P HA 0.244 4.209 4.420 -0.758 0.000 0.305 26 P C -1.530 175.634 177.300 -0.226 0.000 1.387 26 P CA -0.875 61.985 63.100 -0.400 0.000 0.903 26 P CB 0.805 32.362 31.700 -0.238 0.000 0.979 27 c N 2.019 120.500 118.600 -0.198 0.000 2.446 27 c HA 0.365 4.875 4.570 -0.101 0.000 0.329 27 c C -1.268 172.806 174.090 -0.027 0.000 1.166 27 c CA -2.406 53.853 56.329 -0.118 0.000 1.341 27 c CB 1.815 44.205 42.510 -0.200 0.000 1.970 27 c HN -0.009 8.087 8.230 -0.223 0.000 0.452 28 I N 1.448 122.016 120.570 -0.003 0.000 3.337 28 I HA 0.089 4.287 4.170 0.046 0.000 0.246 28 I C -0.328 175.826 176.117 0.061 0.000 1.235 28 I CA -1.321 60.000 61.300 0.036 0.000 0.805 28 I CB 0.862 38.882 38.000 0.034 0.000 1.684 28 I HN 0.289 8.491 8.210 -0.012 0.000 0.868 29 I N 0.290 120.917 120.570 0.094 0.000 2.389 29 I HA 0.135 4.409 4.170 0.173 0.000 0.288 29 I C -0.016 176.230 176.117 0.214 0.000 0.999 29 I CA -1.203 60.197 61.300 0.166 0.000 1.129 29 I CB 2.158 40.252 38.000 0.156 0.000 1.288 29 I HN 0.370 8.629 8.210 0.082 0.000 0.444 30 H N 9.652 128.733 119.070 0.017 0.000 2.832 30 H HA -0.052 4.510 4.556 0.010 0.000 0.297 30 H C -0.671 174.660 175.328 0.004 0.000 1.103 30 H CA -1.254 54.799 56.048 0.010 0.000 1.201 30 H CB -1.947 27.820 29.762 0.008 0.000 1.291 30 H HN 0.506 9.054 8.280 0.446 0.000 0.614 31 R N -3.419 117.005 120.500 -0.127 0.000 3.645 31 R HA -0.537 3.744 4.340 -0.098 0.000 0.571 31 R C -0.220 175.812 176.300 -0.446 0.000 0.241 31 R CA 1.225 57.196 56.100 -0.216 0.000 1.765 31 R CB -0.111 30.085 30.300 -0.173 0.000 0.977 31 R HN -0.318 7.857 8.270 0.044 0.121 0.578 32 G N -1.067 107.575 108.800 -0.263 0.000 3.379 32 G HA2 -0.397 3.417 3.960 -0.171 0.000 0.653 32 G HA3 -0.397 3.367 3.960 -0.326 0.000 0.653 32 G C -0.740 174.051 174.900 -0.182 0.000 0.872 32 G CA -0.032 44.920 45.100 -0.247 0.000 0.754 32 G HN 0.422 8.514 8.290 -0.168 0.097 0.467 33 K N 3.443 123.740 120.400 -0.172 0.000 2.473 33 K HA 0.501 4.701 4.320 -0.200 0.000 0.246 33 K C -2.471 173.786 176.600 -0.572 0.000 1.011 33 K CA -3.627 52.483 56.287 -0.295 0.000 0.984 33 K CB 1.661 34.041 32.500 -0.199 0.000 1.250 33 K HN -0.115 7.939 8.250 -0.153 0.104 0.454 34 P HA 0.500 4.876 4.420 -0.353 -0.167 0.301 34 P C -1.551 175.504 177.300 -0.409 0.000 1.350 34 P CA -1.633 61.238 63.100 -0.382 0.000 0.941 34 P CB 1.772 33.408 31.700 -0.105 0.000 1.128 35 F N 1.637 121.779 119.950 0.320 0.000 2.359 35 F HA 0.247 4.909 4.527 0.225 0.000 0.369 35 F C -1.275 174.798 175.800 0.455 0.000 1.084 35 F CA -1.622 56.590 58.000 0.353 0.000 1.096 35 F CB 1.074 40.306 39.000 0.386 0.000 1.335 35 F HN 0.573 8.878 8.300 0.199 0.114 0.457 36 Q N 3.712 123.768 119.800 0.428 0.000 2.456 36 Q HA 0.616 5.355 4.340 0.382 -0.170 0.252 36 Q C -1.137 175.023 176.000 0.267 0.000 1.042 36 Q CA -1.047 54.952 55.803 0.327 0.000 0.766 36 Q CB 0.939 29.781 28.738 0.173 0.000 1.196 36 Q HN 0.400 8.874 8.270 0.341 0.000 0.504 37 L N 3.810 125.214 121.223 0.301 0.000 2.317 37 L HA 0.614 5.159 4.340 0.140 -0.121 0.281 37 L C -1.231 175.737 176.870 0.164 0.000 1.024 37 L CA -1.288 53.659 54.840 0.179 0.000 0.810 37 L CB 1.915 44.047 42.059 0.121 0.000 1.240 37 L HN 0.414 8.920 8.230 0.459 0.000 0.427 38 E N 0.473 120.747 120.200 0.123 0.000 2.278 38 E HA 0.819 5.426 4.350 0.132 -0.178 0.272 38 E C -2.086 174.582 176.600 0.114 0.000 0.890 38 E CA -1.639 54.830 56.400 0.115 0.000 0.770 38 E CB 3.321 33.073 29.700 0.086 0.000 1.212 38 E HN 0.559 8.982 8.360 0.106 0.000 0.415 39 A N 2.947 125.859 122.820 0.154 0.000 2.539 39 A HA 1.088 5.705 4.320 0.126 -0.221 0.296 39 A C -2.649 175.021 177.584 0.143 0.000 1.073 39 A CA -1.751 50.398 52.037 0.187 0.000 0.700 39 A CB 4.350 23.509 19.000 0.266 0.000 1.296 39 A HN 0.893 9.150 8.150 0.179 0.000 0.405 40 V N -3.447 116.494 119.914 0.045 0.000 2.555 40 V HA 0.756 4.639 4.120 -0.627 -0.139 0.302 40 V C -1.520 174.522 176.094 -0.086 0.000 1.038 40 V CA -2.782 59.366 62.300 -0.254 0.000 0.887 40 V CB 1.551 33.279 31.823 -0.159 0.000 0.991 40 V HN 0.375 8.622 8.190 0.096 0.000 0.434 41 F N 0.468 120.439 119.950 0.035 0.000 2.622 41 F HA 0.451 4.991 4.527 0.022 0.000 0.318 41 F C -1.731 174.092 175.800 0.038 0.000 1.135 41 F CA -1.407 56.614 58.000 0.036 0.000 1.015 41 F CB 2.309 41.339 39.000 0.049 0.000 1.275 41 F HN 0.500 8.032 8.300 -1.280 0.000 0.457 42 E N 3.251 123.534 120.200 0.140 0.000 2.392 42 E HA -0.150 4.269 4.350 -0.121 -0.141 0.259 42 E C -0.795 175.950 176.600 0.241 0.000 1.108 42 E CA -0.041 56.393 56.400 0.057 0.000 0.916 42 E CB 1.113 30.818 29.700 0.009 0.000 0.989 42 E HN 0.120 8.559 8.360 0.132 0.000 0.432 43 A N 1.802 124.765 122.820 0.238 0.000 2.331 43 A HA 0.197 4.738 4.320 0.369 0.000 0.283 43 A C -1.156 176.540 177.584 0.186 0.000 1.142 43 A CA -0.676 51.573 52.037 0.352 0.000 0.812 43 A CB 1.558 20.932 19.000 0.624 0.000 1.074 43 A HN 0.076 8.143 8.150 0.036 0.104 0.497 44 N N -0.192 118.596 118.700 0.146 0.000 2.699 44 N HA -0.016 4.778 4.740 0.089 0.000 0.317 44 N C -1.579 173.978 175.510 0.077 0.000 1.661 44 N CA -0.273 52.833 53.050 0.094 0.000 0.979 44 N CB -0.263 38.270 38.487 0.076 0.000 1.329 44 N HN 0.343 8.814 8.380 0.151 0.000 0.497 45 Q N -5.536 114.319 119.800 0.092 0.000 2.910 45 Q HA -0.130 4.247 4.340 0.062 0.000 0.329 45 Q C -2.675 173.378 176.000 0.088 0.000 0.763 45 Q CA -0.555 55.292 55.803 0.073 0.000 0.998 45 Q CB 0.752 29.522 28.738 0.054 0.000 1.329 45 Q HN -0.505 7.741 8.270 0.119 0.096 0.483 46 N N 0.443 119.181 118.700 0.063 0.000 2.384 46 N HA 0.570 5.525 4.740 0.081 -0.167 0.301 46 N C -0.674 174.858 175.510 0.038 0.000 1.133 46 N CA -0.755 52.331 53.050 0.060 0.000 0.853 46 N CB 2.142 40.657 38.487 0.046 0.000 1.241 46 N HN 0.001 8.411 8.380 0.049 0.000 0.502 47 T N -0.148 114.421 114.554 0.025 0.000 2.907 47 T HA 0.288 4.903 4.350 0.004 -0.263 0.344 47 T C -1.974 172.718 174.700 -0.014 0.000 1.675 47 T CA -0.038 62.061 62.100 -0.002 0.000 1.076 47 T CB 1.959 70.814 68.868 -0.022 0.000 1.483 47 T HN 0.456 8.717 8.240 0.035 0.000 0.487 48 K N 3.313 123.709 120.400 -0.006 0.000 2.387 48 K HA 0.250 4.572 4.320 0.003 0.000 0.203 48 K C -1.129 175.478 176.600 0.012 0.000 1.030 48 K CA -0.804 55.486 56.287 0.006 0.000 1.099 48 K CB 0.959 33.473 32.500 0.023 0.000 0.863 48 K HN 0.303 8.552 8.250 -0.001 0.000 0.529 49 T N -5.428 109.117 114.554 -0.015 0.000 2.977 49 T HA 0.153 4.492 4.350 -0.018 0.000 0.345 49 T C -2.326 172.343 174.700 -0.053 0.000 1.562 49 T CA -1.125 60.969 62.100 -0.011 0.000 1.090 49 T CB 2.402 71.300 68.868 0.051 0.000 1.383 49 T HN -0.631 7.540 8.240 -0.031 0.051 0.484 50 A N 1.574 124.345 122.820 -0.081 0.000 2.530 50 A HA 0.560 5.001 4.320 -0.076 -0.168 0.279 50 A C -0.899 176.630 177.584 -0.092 0.000 1.109 50 A CA -0.820 51.163 52.037 -0.090 0.000 0.763 50 A CB 2.240 21.176 19.000 -0.106 0.000 1.257 50 A HN 0.249 8.341 8.150 -0.097 0.000 0.424 51 K N 3.513 123.870 120.400 -0.072 0.000 2.273 51 K HA 0.169 4.522 4.320 -0.066 -0.072 0.240 51 K C -1.836 174.717 176.600 -0.079 0.000 1.056 51 K CA -0.449 55.800 56.287 -0.064 0.000 0.910 51 K CB 1.574 34.051 32.500 -0.039 0.000 1.196 51 K HN 0.299 8.512 8.250 -0.062 0.000 0.509 52 I N -1.679 118.853 120.570 -0.063 0.000 2.656 52 I HA 0.235 4.471 4.170 -0.091 -0.120 0.292 52 I C -1.735 174.340 176.117 -0.071 0.000 1.144 52 I CA -1.170 60.091 61.300 -0.065 0.000 1.038 52 I CB 3.660 41.648 38.000 -0.019 0.000 1.244 52 I HN -0.016 8.165 8.210 -0.047 0.000 0.420 53 E N 7.048 127.185 120.200 -0.105 0.000 2.302 53 E HA 0.342 4.621 4.350 -0.118 0.000 0.263 53 E C -2.179 174.318 176.600 -0.172 0.000 0.897 53 E CA -1.526 54.799 56.400 -0.125 0.000 0.809 53 E CB 3.892 33.528 29.700 -0.106 0.000 1.270 53 E HN 0.490 8.780 8.360 -0.117 0.000 0.410 54 I N 6.782 127.214 120.570 -0.230 0.000 2.342 54 I HA -0.004 3.994 4.170 -0.286 0.000 0.291 54 I C -1.600 174.365 176.117 -0.254 0.000 1.010 54 I CA -0.531 60.586 61.300 -0.305 0.000 1.308 54 I CB 1.151 38.853 38.000 -0.497 0.000 1.400 54 I HN 0.466 8.544 8.210 -0.221 0.000 0.488 55 K N 10.354 130.620 120.400 -0.223 0.000 2.473 55 K HA 0.334 4.546 4.320 -0.180 0.000 0.246 55 K C -2.258 174.221 176.600 -0.201 0.000 1.011 55 K CA -1.182 54.993 56.287 -0.185 0.000 0.984 55 K CB 1.189 33.603 32.500 -0.143 0.000 1.250 55 K HN 0.386 8.399 8.250 -0.222 0.104 0.454 56 A N 7.767 130.450 122.820 -0.228 0.000 2.303 56 A HA 0.529 4.853 4.320 -0.224 -0.139 0.320 56 A C -1.742 175.739 177.584 -0.172 0.000 1.192 56 A CA -2.067 49.825 52.037 -0.241 0.000 0.821 56 A CB 2.756 21.528 19.000 -0.381 0.000 1.188 56 A HN 0.072 8.083 8.150 -0.232 0.000 0.492 57 S N 4.221 119.840 115.700 -0.134 0.000 2.466 57 S HA 0.266 4.685 4.470 -0.084 0.000 0.313 57 S C -0.993 173.563 174.600 -0.073 0.000 1.078 57 S CA -0.965 57.181 58.200 -0.091 0.000 1.115 57 S CB 0.123 63.278 63.200 -0.076 0.000 1.006 57 S HN 0.547 8.774 8.310 -0.138 0.000 0.487 58 I N 0.932 121.468 120.570 -0.058 0.000 2.330 58 I HA 0.370 4.529 4.170 -0.018 0.000 0.286 58 I C -1.432 174.686 176.117 0.002 0.000 1.025 58 I CA -1.402 59.886 61.300 -0.019 0.000 1.197 58 I CB 1.408 39.407 38.000 -0.001 0.000 1.358 58 I HN -0.588 7.652 8.210 -0.062 -0.067 0.467 59 D N 6.230 126.632 120.400 0.003 0.000 2.810 59 D HA -0.351 4.477 4.640 0.004 -0.185 0.224 59 D C 0.034 176.336 176.300 0.004 0.000 1.222 59 D CA 0.890 54.895 54.000 0.008 0.000 0.698 59 D CB -2.603 38.210 40.800 0.022 0.000 0.961 59 D HN 1.189 9.419 8.370 -0.001 0.139 0.403 60 G N -3.616 105.181 108.800 -0.005 0.000 2.245 60 G HA2 -0.392 3.561 3.960 -0.012 0.000 0.264 60 G HA3 -0.392 3.567 3.960 -0.002 0.000 0.264 60 G C 0.052 174.948 174.900 -0.007 0.000 0.985 60 G CA 0.385 45.481 45.100 -0.007 0.000 0.625 60 G HN 0.510 8.793 8.290 -0.011 0.000 0.536 61 L N 1.027 122.248 121.223 -0.003 0.000 2.956 61 L HA 0.205 4.546 4.340 0.000 0.000 0.232 61 L C -1.462 175.398 176.870 -0.017 0.000 1.291 61 L CA -1.638 53.202 54.840 0.000 0.000 1.122 61 L CB 0.038 42.109 42.059 0.020 0.000 1.461 61 L HN 0.090 8.083 8.230 0.001 0.238 0.470 62 E N 1.142 121.322 120.200 -0.035 0.000 2.406 62 E HA -0.184 4.377 4.350 -0.078 -0.258 0.258 62 E C -0.071 176.488 176.600 -0.069 0.000 1.043 62 E CA 0.058 56.420 56.400 -0.062 0.000 0.929 62 E CB -0.026 29.639 29.700 -0.058 0.000 0.969 62 E HN -0.616 7.673 8.360 -0.031 0.054 0.462 63 V N 2.120 121.977 119.914 -0.095 0.000 2.686 63 V HA 0.049 4.130 4.120 -0.064 0.000 0.295 63 V C -0.702 175.318 176.094 -0.124 0.000 1.055 63 V CA -0.512 61.728 62.300 -0.100 0.000 1.050 63 V CB 0.803 32.549 31.823 -0.127 0.000 0.984 63 V HN -0.092 8.028 8.190 -0.118 0.000 0.482 64 D N 4.655 124.991 120.400 -0.107 0.000 2.879 64 D HA 0.246 4.813 4.640 -0.120 0.000 0.351 64 D C -1.644 174.591 176.300 -0.109 0.000 1.239 64 D CA -0.407 53.529 54.000 -0.107 0.000 0.771 64 D CB 0.249 41.003 40.800 -0.076 0.000 1.176 64 D HN 0.230 8.547 8.370 -0.088 0.000 0.496 65 V N 0.677 120.504 119.914 -0.146 0.000 3.147 65 V HA 0.329 4.378 4.120 -0.117 0.000 0.299 65 V C -2.474 173.498 176.094 -0.204 0.000 1.302 65 V CA -3.655 58.553 62.300 -0.154 0.000 1.015 65 V CB 2.466 34.194 31.823 -0.158 0.000 1.086 65 V HN -0.388 7.698 8.190 -0.173 0.000 0.437 66 P HA 0.255 4.605 4.420 -0.118 0.000 0.285 66 P C -1.099 176.062 177.300 -0.232 0.000 1.259 66 P CA -0.547 62.474 63.100 -0.130 0.000 0.794 66 P CB 0.990 32.657 31.700 -0.055 0.000 0.940 67 G N 0.461 109.203 108.800 -0.097 0.000 4.433 67 G HA2 0.070 3.265 3.960 -1.274 0.000 0.304 67 G HA3 0.070 3.528 3.960 -0.837 0.000 0.304 67 G C -2.014 172.755 174.900 -0.218 0.000 1.254 67 G CA -0.245 44.452 45.100 -0.671 0.000 0.999 67 G HN 0.147 8.574 8.290 0.228 0.000 0.576 68 I N -3.468 117.100 120.570 -0.003 0.000 2.084 68 I HA -0.016 4.178 4.170 0.039 0.000 0.312 68 I C -2.358 173.789 176.117 0.049 0.000 2.672 68 I CA -0.285 61.007 61.300 -0.014 0.000 1.010 68 I CB 2.334 40.187 38.000 -0.244 0.000 1.990 68 I HN -0.796 7.429 8.210 0.026 0.000 0.658 69 D N 1.037 121.448 120.400 0.019 0.000 2.192 69 D HA 0.405 5.075 4.640 0.050 0.000 0.246 69 D C -1.186 175.065 176.300 -0.082 0.000 1.042 69 D CA -3.784 50.218 54.000 0.004 0.000 0.847 69 D CB 1.789 42.611 40.800 0.037 0.000 1.186 69 D HN 0.126 8.486 8.370 -0.016 0.000 0.461 70 P HA 0.259 4.644 4.420 -0.060 0.000 0.282 70 P C -1.980 175.232 177.300 -0.148 0.000 1.327 70 P CA -0.478 62.576 63.100 -0.077 0.000 0.949 70 P CB 0.913 32.599 31.700 -0.024 0.000 1.445 71 N N -0.477 118.094 118.700 -0.216 0.000 2.707 71 N HA 0.208 5.058 4.740 -0.236 -0.251 0.235 71 N C -0.126 175.046 175.510 -0.565 0.000 1.028 71 N CA -1.925 50.927 53.050 -0.330 0.000 0.906 71 N CB -0.208 38.127 38.487 -0.253 0.000 1.131 71 N HN -0.734 7.870 8.380 -0.180 -0.332 0.509 72 A N 0.744 123.293 122.820 -0.452 0.000 2.261 72 A HA 0.140 3.801 4.320 -1.098 0.000 0.208 72 A C 0.110 177.689 177.584 -0.009 0.000 1.223 72 A CA 0.967 52.758 52.037 -0.411 0.000 0.833 72 A CB -0.810 18.047 19.000 -0.238 0.000 0.830 72 A HN 0.224 8.189 8.150 -0.308 0.000 0.483 73 c N -1.851 116.652 118.600 -0.162 0.000 2.464 73 c HA 0.022 4.604 4.570 0.019 0.000 0.278 73 c C 1.129 175.349 174.090 0.217 0.000 1.375 73 c CA 0.326 56.655 56.329 0.000 0.000 1.761 73 c CB -1.571 40.932 42.510 -0.011 0.000 1.944 73 c HN 0.145 8.030 8.230 -0.400 0.106 0.509 74 H N -0.252 119.018 119.070 0.334 0.000 2.555 74 H HA 0.125 4.683 4.556 0.003 0.000 0.283 74 H C -0.300 174.900 175.328 -0.214 0.000 1.037 74 H CA -0.384 55.688 56.048 0.041 0.000 1.169 74 H CB -2.174 27.549 29.762 -0.066 0.000 1.375 74 H HN -0.263 7.732 8.280 -0.429 0.028 0.582 75 Y N -3.478 116.840 120.300 0.030 0.000 2.476 75 Y HA 0.160 4.738 4.550 0.046 0.000 0.261 75 Y C -1.162 174.753 175.900 0.026 0.000 1.077 75 Y CA -0.497 57.619 58.100 0.026 0.000 1.240 75 Y CB 1.925 40.385 38.460 0.000 0.000 1.317 75 Y HN -0.450 7.853 8.280 0.424 0.232 0.540 76 M N -2.138 117.571 119.600 0.182 0.000 2.333 76 M HA 0.328 4.875 4.480 0.111 0.000 0.286 76 M C -1.676 174.684 176.300 0.100 0.000 1.113 76 M CA 0.172 55.547 55.300 0.125 0.000 0.959 76 M CB 3.163 35.842 32.600 0.132 0.000 1.776 76 M HN -0.679 7.615 8.290 0.187 0.108 0.492 77 K N 1.624 122.079 120.400 0.092 0.000 2.320 77 K HA -0.355 4.006 4.320 0.069 0.000 0.239 77 K C -1.761 174.884 176.600 0.075 0.000 1.260 77 K CA 0.662 56.998 56.287 0.081 0.000 1.242 77 K CB -2.264 30.288 32.500 0.086 0.000 0.718 77 K HN 0.300 8.603 8.250 0.088 0.000 0.537 78 c N 2.977 121.615 118.600 0.063 0.000 2.366 78 c HA 0.318 4.900 4.570 0.021 0.000 0.345 78 c C -1.465 172.653 174.090 0.047 0.000 1.209 78 c CA -2.933 53.423 56.329 0.046 0.000 2.050 78 c CB 0.867 43.419 42.510 0.069 0.000 2.359 78 c HN 0.433 8.704 8.230 0.068 0.000 0.527 79 P HA 0.085 4.508 4.420 0.006 0.000 0.278 79 P C -1.909 175.407 177.300 0.028 0.000 1.266 79 P CA -1.162 61.951 63.100 0.021 0.000 0.807 79 P CB 1.177 32.891 31.700 0.023 0.000 1.094 80 L N 0.383 121.590 121.223 -0.026 0.000 2.276 80 L HA 0.125 4.577 4.340 0.186 0.000 0.286 80 L C -0.369 176.593 176.870 0.154 0.000 1.061 80 L CA -0.824 54.031 54.840 0.025 0.000 0.807 80 L CB -0.463 41.280 42.059 -0.527 0.000 1.177 80 L HN 0.414 8.601 8.230 -0.071 0.000 0.429 81 V N 2.134 122.197 119.914 0.249 0.000 2.532 81 V HA 0.194 4.393 4.120 0.133 0.000 0.295 81 V C -0.379 175.831 176.094 0.193 0.000 1.041 81 V CA -3.129 59.275 62.300 0.172 0.000 0.926 81 V CB 1.578 33.469 31.823 0.113 0.000 0.992 81 V HN -0.123 8.251 8.190 0.307 0.000 0.457 82 K N 7.183 127.668 120.400 0.140 0.000 2.440 82 K HA -0.540 4.025 4.320 0.149 -0.156 0.275 82 K C 0.603 177.241 176.600 0.063 0.000 1.082 82 K CA 2.165 58.520 56.287 0.113 0.000 1.135 82 K CB -0.958 31.589 32.500 0.079 0.000 0.864 82 K HN 0.533 8.811 8.250 0.116 0.043 0.479 83 G N 5.996 114.821 108.800 0.043 0.000 2.253 83 G HA2 -0.357 3.810 3.960 -0.010 0.000 0.209 83 G HA3 -0.357 3.594 3.960 -0.014 0.000 0.209 83 G C -0.988 173.841 174.900 -0.118 0.000 0.997 83 G CA -0.391 44.697 45.100 -0.020 0.000 0.640 83 G HN 0.691 8.924 8.290 0.081 0.105 0.496 84 Q N 1.981 121.674 119.800 -0.177 0.000 2.297 84 Q HA -0.100 4.024 4.340 -0.361 0.000 0.267 84 Q C -0.212 175.183 176.000 -1.008 0.000 1.006 84 Q CA -0.218 55.278 55.803 -0.512 0.000 0.896 84 Q CB 0.395 28.876 28.738 -0.427 0.000 1.186 84 Q HN -0.296 7.856 8.270 -0.043 0.092 0.392 85 Q N 3.199 122.563 119.800 -0.727 0.000 2.361 85 Q HA -0.227 3.841 4.340 -0.453 0.000 0.276 85 Q C -1.715 173.714 176.000 -0.950 0.000 1.022 85 Q CA 0.924 56.352 55.803 -0.624 0.000 0.898 85 Q CB 0.484 29.012 28.738 -0.351 0.000 1.246 85 Q HN 0.384 8.358 8.270 -0.493 0.000 0.410 86 Y N 2.705 122.773 120.300 -0.386 0.000 2.396 86 Y HA 0.175 4.564 4.550 -0.269 0.000 0.332 86 Y C -1.784 173.308 175.900 -1.347 0.000 1.034 86 Y CA -1.437 56.359 58.100 -0.505 0.000 1.057 86 Y CB 3.594 42.026 38.460 -0.047 0.000 1.220 86 Y HN 0.087 7.927 8.280 -0.562 0.102 0.440 87 D N 1.623 121.706 120.400 -0.528 0.000 2.391 87 D HA 0.676 4.963 4.640 -0.917 -0.196 0.245 87 D C -1.589 174.697 176.300 -0.024 0.000 1.069 87 D CA -1.659 52.052 54.000 -0.481 0.000 0.831 87 D CB 1.808 42.474 40.800 -0.223 0.000 1.204 87 D HN -0.058 8.218 8.370 -0.157 0.000 0.503 88 I N 2.622 123.364 120.570 0.287 0.000 2.707 88 I HA 0.235 4.503 4.170 0.164 0.000 0.309 88 I C -1.980 174.245 176.117 0.180 0.000 1.001 88 I CA -1.794 59.679 61.300 0.288 0.000 1.129 88 I CB 3.740 41.981 38.000 0.402 0.000 1.308 88 I HN 0.335 8.828 8.210 0.472 0.000 0.466 89 K N 5.007 125.477 120.400 0.116 0.000 2.556 89 K HA 0.719 5.319 4.320 0.152 -0.188 0.274 89 K C -2.582 174.118 176.600 0.167 0.000 0.966 89 K CA -1.319 55.042 56.287 0.125 0.000 0.865 89 K CB 3.421 35.963 32.500 0.071 0.000 1.444 89 K HN 0.102 8.396 8.250 0.073 0.000 0.433 90 Y N 1.652 121.987 120.300 0.059 0.000 2.482 90 Y HA 0.246 4.838 4.550 0.071 0.000 0.334 90 Y C -2.933 173.047 175.900 0.134 0.000 1.091 90 Y CA -0.468 57.681 58.100 0.082 0.000 1.027 90 Y CB 4.050 42.548 38.460 0.063 0.000 1.306 90 Y HN 0.526 8.957 8.280 0.251 0.000 0.446 91 T N 8.288 122.516 114.554 -0.544 0.000 3.293 91 T HA 0.229 4.811 4.350 0.143 -0.146 0.320 91 T C -2.037 172.545 174.700 -0.198 0.000 0.995 91 T CA -0.362 61.644 62.100 -0.156 0.000 1.041 91 T CB 0.929 69.777 68.868 -0.033 0.000 1.058 91 T HN 0.176 7.899 8.240 -0.863 0.000 0.453 92 W N 7.925 129.108 121.300 -0.194 0.000 2.884 92 W HA 0.184 4.759 4.660 -0.142 0.000 0.336 92 W C -2.265 174.258 176.519 0.007 0.000 1.038 92 W CA -0.543 56.753 57.345 -0.082 0.000 1.247 92 W CB 2.928 32.413 29.460 0.043 0.000 1.351 92 W HN 0.217 8.510 8.180 0.375 0.111 0.446 93 N N 5.297 123.816 118.700 -0.302 0.000 2.399 93 N HA 0.220 4.848 4.740 -0.188 0.000 0.250 93 N C -2.045 173.282 175.510 -0.304 0.000 1.272 93 N CA 0.387 53.278 53.050 -0.266 0.000 0.928 93 N CB 1.008 39.329 38.487 -0.277 0.000 1.158 93 N HN 0.160 8.262 8.380 -0.463 0.000 0.463 94 V N -1.252 118.538 119.914 -0.207 0.000 3.232 94 V HA 0.385 4.455 4.120 -0.083 0.000 0.303 94 V C -2.247 173.798 176.094 -0.083 0.000 1.311 94 V CA -3.228 59.028 62.300 -0.073 0.000 1.061 94 V CB 3.443 35.334 31.823 0.113 0.000 1.085 94 V HN -0.358 7.625 8.190 -0.232 0.068 0.447 95 P HA -0.130 4.266 4.420 -0.039 0.000 0.269 95 P C -0.224 177.048 177.300 -0.047 0.000 1.185 95 P CA 0.284 63.371 63.100 -0.021 0.000 0.769 95 P CB 0.474 32.188 31.700 0.023 0.000 0.809 96 K N 0.105 120.471 120.400 -0.057 0.000 2.296 96 K HA -0.134 4.117 4.320 -0.111 0.003 0.200 96 K C 1.129 177.692 176.600 -0.060 0.000 1.048 96 K CA 2.228 58.465 56.287 -0.083 0.000 0.966 96 K CB 0.449 32.895 32.500 -0.090 0.000 0.754 96 K HN 0.358 8.578 8.250 -0.050 0.000 0.466 97 I N -3.485 117.069 120.570 -0.027 0.000 3.007 97 I HA 0.158 4.324 4.170 -0.006 0.000 0.333 97 I C -1.054 175.075 176.117 0.020 0.000 1.489 97 I CA -1.975 59.321 61.300 -0.006 0.000 0.906 97 I CB -0.725 37.266 38.000 -0.014 0.000 1.702 97 I HN -0.215 7.955 8.210 -0.021 0.027 0.548 98 A N 2.711 125.555 122.820 0.039 0.000 1.826 98 A HA 0.108 4.456 4.320 0.046 0.000 0.214 98 A C -2.154 175.471 177.584 0.067 0.000 1.212 98 A CA 3.060 55.133 52.037 0.059 0.000 0.605 98 A CB -2.074 16.980 19.000 0.089 0.000 0.861 98 A HN 0.300 8.472 8.150 0.037 0.000 0.447 99 P HA -0.041 4.570 4.420 0.072 -0.148 0.272 99 P C -1.294 176.047 177.300 0.068 0.000 1.240 99 P CA -0.714 62.440 63.100 0.090 0.000 0.791 99 P CB 0.455 32.236 31.700 0.135 0.000 0.978 100 K N 1.085 121.518 120.400 0.055 0.000 2.347 100 K HA 0.265 4.609 4.320 0.039 0.000 0.262 100 K C -0.250 176.376 176.600 0.045 0.000 1.052 100 K CA -2.809 53.503 56.287 0.043 0.000 0.946 100 K CB -0.639 31.880 32.500 0.032 0.000 1.220 100 K HN -0.034 8.698 8.250 0.053 -0.450 0.450 101 S N 4.628 120.357 115.700 0.048 0.000 3.205 101 S HA -0.263 4.244 4.470 0.061 0.000 0.381 101 S C -0.421 174.203 174.600 0.040 0.000 1.122 101 S CA 1.629 59.859 58.200 0.051 0.000 1.485 101 S CB -0.716 62.514 63.200 0.050 0.000 1.058 101 S HN 0.517 8.855 8.310 0.047 0.000 0.570 102 E N 3.649 123.872 120.200 0.039 0.000 2.597 102 E HA 0.094 4.461 4.350 0.028 0.000 0.256 102 E C -1.415 175.200 176.600 0.025 0.000 1.120 102 E CA 0.650 57.067 56.400 0.029 0.000 1.824 102 E CB 2.484 32.198 29.700 0.023 0.000 3.035 102 E HN 0.220 8.606 8.360 0.044 0.000 1.045 103 N N -1.279 117.434 118.700 0.022 0.000 2.824 103 N HA 0.215 4.959 4.740 0.007 0.000 0.224 103 N C -2.770 172.741 175.510 0.001 0.000 1.418 103 N CA 0.689 53.744 53.050 0.009 0.000 0.743 103 N CB 2.177 40.668 38.487 0.007 0.000 1.395 103 N HN -0.608 7.788 8.380 0.027 0.000 0.548 104 V N 3.719 123.633 119.914 -0.000 0.000 2.733 104 V HA 1.026 5.361 4.120 -0.030 -0.233 0.306 104 V C -1.707 174.362 176.094 -0.040 0.000 1.084 104 V CA -1.385 60.904 62.300 -0.018 0.000 0.905 104 V CB 3.597 35.425 31.823 0.007 0.000 1.010 104 V HN 0.058 8.253 8.190 0.007 0.000 0.424 105 V N 5.970 125.842 119.914 -0.070 0.000 2.623 105 V HA 0.448 4.649 4.120 -0.081 -0.130 0.304 105 V C -1.878 174.145 176.094 -0.118 0.000 1.054 105 V CA -1.558 60.689 62.300 -0.088 0.000 0.882 105 V CB 3.957 35.729 31.823 -0.085 0.000 1.002 105 V HN 0.648 8.695 8.190 -0.076 0.098 0.424 106 V N 8.900 128.736 119.914 -0.131 0.000 2.483 106 V HA 0.563 4.722 4.120 -0.194 -0.156 0.295 106 V C -1.684 174.322 176.094 -0.147 0.000 1.035 106 V CA -2.758 59.438 62.300 -0.173 0.000 0.896 106 V CB 3.635 35.327 31.823 -0.218 0.000 0.986 106 V HN 0.674 8.798 8.190 -0.109 0.000 0.447 107 T N 10.235 124.695 114.554 -0.157 0.000 2.906 107 T HA 0.277 4.671 4.350 -0.121 -0.117 0.302 107 T C -1.600 173.008 174.700 -0.154 0.000 1.002 107 T CA -1.208 60.810 62.100 -0.136 0.000 0.988 107 T CB 0.563 69.359 68.868 -0.121 0.000 0.972 107 T HN 0.563 8.696 8.240 -0.178 0.000 0.447 108 V N 7.328 127.152 119.914 -0.150 0.000 2.680 108 V HA 0.827 5.029 4.120 -0.175 -0.187 0.309 108 V C -1.944 174.064 176.094 -0.144 0.000 1.052 108 V CA -2.338 59.863 62.300 -0.165 0.000 0.908 108 V CB 3.066 34.770 31.823 -0.198 0.000 1.001 108 V HN 0.785 8.897 8.190 -0.130 0.000 0.431 109 K N 4.765 125.075 120.400 -0.150 0.000 2.469 109 K HA 0.733 5.130 4.320 -0.186 -0.189 0.254 109 K C -2.274 174.218 176.600 -0.180 0.000 0.939 109 K CA -2.456 53.730 56.287 -0.168 0.000 0.812 109 K CB 4.662 37.072 32.500 -0.150 0.000 1.301 109 K HN 0.608 8.767 8.250 -0.150 0.000 0.433 110 V N 6.246 126.010 119.914 -0.250 0.000 2.407 110 V HA 0.307 4.478 4.120 -0.173 -0.155 0.278 110 V C -1.241 174.722 176.094 -0.218 0.000 1.037 110 V CA -1.121 61.030 62.300 -0.249 0.000 0.900 110 V CB 0.926 32.499 31.823 -0.416 0.000 0.983 110 V HN 0.527 8.421 8.190 -0.316 0.106 0.459 111 M N 9.220 128.733 119.600 -0.145 0.000 2.101 111 M HA 0.349 4.714 4.480 -0.116 0.046 0.340 111 M C -1.748 174.497 176.300 -0.091 0.000 1.057 111 M CA -1.789 53.445 55.300 -0.110 0.000 0.984 111 M CB 1.010 33.560 32.600 -0.083 0.000 1.560 111 M HN -0.226 7.889 8.290 -0.125 0.101 0.435 112 G N 4.108 112.859 108.800 -0.083 0.000 2.803 112 G HA2 -0.112 3.876 3.960 -0.078 0.000 0.177 112 G HA3 -0.112 3.815 3.960 -0.055 0.000 0.177 112 G C 0.035 174.910 174.900 -0.042 0.000 1.629 112 G CA 0.041 45.102 45.100 -0.064 0.000 1.077 112 G HN 0.566 8.680 8.290 -0.087 0.124 0.556 113 D N -2.841 117.542 120.400 -0.029 0.000 2.340 113 D HA -0.119 4.514 4.640 -0.011 0.000 0.220 113 D C -0.558 175.736 176.300 -0.010 0.000 1.039 113 D CA 1.140 55.132 54.000 -0.014 0.000 0.866 113 D CB -0.493 40.302 40.800 -0.008 0.000 0.913 113 D HN 0.280 8.633 8.370 -0.029 0.000 0.523 114 D N -3.705 116.686 120.400 -0.015 0.000 2.525 114 D HA 0.038 4.673 4.640 -0.009 0.000 0.231 114 D C 0.015 176.303 176.300 -0.020 0.000 1.216 114 D CA -0.185 53.808 54.000 -0.012 0.000 0.813 114 D CB 0.454 41.250 40.800 -0.006 0.000 1.108 114 D HN -0.241 8.036 8.370 -0.020 0.081 0.524 115 G N -0.406 108.376 108.800 -0.030 0.000 2.858 115 G HA2 -0.262 3.669 3.960 -0.047 0.000 0.272 115 G HA3 -0.262 3.677 3.960 -0.034 0.000 0.272 115 G C -1.351 173.521 174.900 -0.047 0.000 1.003 115 G CA -0.230 44.846 45.100 -0.039 0.000 1.241 115 G HN -0.355 7.916 8.290 -0.032 0.000 0.569 116 V N 0.929 120.805 119.914 -0.063 0.000 2.273 116 V HA -0.202 3.857 4.120 -0.101 0.000 0.309 116 V C -2.181 173.854 176.094 -0.098 0.000 1.727 116 V CA 0.200 62.450 62.300 -0.082 0.000 0.775 116 V CB 0.800 32.587 31.823 -0.060 0.000 1.236 116 V HN -0.452 7.672 8.190 -0.066 0.027 0.291 117 L N 6.175 127.305 121.223 -0.154 0.000 1.492 117 L HA 0.390 4.672 4.340 -0.096 0.000 0.135 117 L C -2.145 174.533 176.870 -0.320 0.000 1.363 117 L CA 0.635 55.352 54.840 -0.205 0.000 1.164 117 L CB 2.102 43.994 42.059 -0.279 0.000 2.427 117 L HN -0.005 8.124 8.230 -0.169 0.000 0.476 118 A N -2.745 119.796 122.820 -0.466 0.000 2.512 118 A HA 0.241 4.424 4.320 -0.229 0.000 0.294 118 A C -3.036 174.357 177.584 -0.319 0.000 1.054 118 A CA -0.046 51.734 52.037 -0.429 0.000 0.756 118 A CB 1.890 20.357 19.000 -0.888 0.000 1.293 118 A HN -0.395 7.492 8.150 -0.438 0.000 0.395 119 c N 0.627 119.113 118.600 -0.191 0.000 2.547 119 c HA 1.039 5.673 4.570 -0.164 -0.163 0.313 119 c C -1.931 172.092 174.090 -0.112 0.000 1.191 119 c CA -3.072 53.165 56.329 -0.153 0.000 1.474 119 c CB 2.600 45.023 42.510 -0.145 0.000 2.081 119 c HN 0.727 8.863 8.230 -0.156 0.000 0.476 120 A N 4.972 127.735 122.820 -0.095 0.000 2.455 120 A HA 0.937 5.370 4.320 -0.077 -0.159 0.300 120 A C -2.489 175.049 177.584 -0.077 0.000 1.040 120 A CA -1.323 50.671 52.037 -0.071 0.000 0.697 120 A CB 3.535 22.516 19.000 -0.032 0.000 1.265 120 A HN 0.913 9.002 8.150 -0.103 0.000 0.407 121 I N 2.001 122.524 120.570 -0.078 0.000 2.822 121 I HA 1.074 5.373 4.170 -0.096 -0.187 0.312 121 I C -2.121 173.953 176.117 -0.072 0.000 1.011 121 I CA -3.185 58.063 61.300 -0.085 0.000 1.105 121 I CB 4.114 42.059 38.000 -0.092 0.000 1.291 121 I HN 0.375 8.540 8.210 -0.075 0.000 0.474 122 A N 2.753 125.525 122.820 -0.079 0.000 2.606 122 A HA 0.452 4.732 4.320 -0.068 0.000 0.293 122 A C -2.186 175.347 177.584 -0.085 0.000 1.082 122 A CA -0.548 51.450 52.037 -0.066 0.000 0.685 122 A CB 2.714 21.694 19.000 -0.033 0.000 1.284 122 A HN 0.834 8.828 8.150 -0.091 0.101 0.408 123 T N -0.247 114.247 114.554 -0.099 0.000 3.414 123 T HA 0.224 4.656 4.350 -0.068 -0.122 0.143 123 T C -0.377 174.311 174.700 -0.021 0.000 0.856 123 T CA -0.395 61.645 62.100 -0.100 0.000 0.849 123 T CB 0.948 69.703 68.868 -0.189 0.000 1.227 123 T HN 0.289 8.469 8.240 -0.100 0.000 0.278 124 H N 2.503 121.563 119.070 -0.017 0.000 1.513 124 H HA -0.286 4.262 4.556 -0.013 0.000 0.319 124 H C -1.347 173.974 175.328 -0.011 0.000 0.750 124 H CA 0.983 57.021 56.048 -0.018 0.000 1.080 124 H CB -1.003 28.739 29.762 -0.034 0.000 1.444 124 H HN 0.198 8.200 8.280 -0.464 0.000 0.233 125 A N -0.779 122.116 122.820 0.125 0.000 2.730 125 A HA 0.130 4.661 4.320 0.079 -0.163 0.280 125 A C -2.285 175.343 177.584 0.074 0.000 1.307 125 A CA -0.279 51.811 52.037 0.088 0.000 0.933 125 A CB 1.283 20.335 19.000 0.087 0.000 1.431 125 A HN -0.108 8.114 8.150 0.119 0.000 0.601 126 K N -0.491 119.949 120.400 0.067 0.000 1.956 126 K HA 0.358 4.727 4.320 0.051 -0.019 0.245 126 K C -2.237 174.390 176.600 0.045 0.000 1.015 126 K CA -1.626 54.693 56.287 0.053 0.000 0.864 126 K CB 2.965 35.495 32.500 0.051 0.000 1.570 126 K HN -0.338 7.952 8.250 0.067 0.000 0.577 127 I N -0.897 119.695 120.570 0.037 0.000 2.644 127 I HA 0.114 4.302 4.170 0.031 0.000 0.291 127 I C -1.396 174.736 176.117 0.024 0.000 1.180 127 I CA -0.118 61.200 61.300 0.030 0.000 1.040 127 I CB 2.186 40.204 38.000 0.030 0.000 1.255 127 I HN -0.008 8.223 8.210 0.035 0.000 0.422 128 R N 4.547 125.060 120.500 0.021 0.000 2.687 128 R HA 0.088 4.438 4.340 0.016 0.000 0.265 128 R C -1.458 174.851 176.300 0.015 0.000 1.048 128 R CA -0.301 55.809 56.100 0.017 0.000 0.884 128 R CB 1.323 31.634 30.300 0.018 0.000 1.258 128 R HN 0.276 8.559 8.270 0.021 0.000 0.469 129 D N 0.000 120.407 120.400 0.012 0.000 6.856 129 D HA 0.000 4.646 4.640 0.010 0.000 0.175 129 D CA 0.000 54.006 54.000 0.011 0.000 0.868 129 D CB 0.000 40.806 40.800 0.010 0.000 0.688 129 D HN 0.000 8.377 8.370 0.012 0.000 0.683