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 1xpw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRKIDLCLSS EGSEVILATS SDEKHPPENI IDGNPETFWT TTGMFPQEFI DATA SEQUENCE ICFHKHVRIE RLVIQSYFVQ TLKIEKSTSK EPVDFEQWIE KDLVHTEGQL DATA SEQUENCE QNEEIVAHGS ATYLRFIIVS AFDHFASVHS VSAEGTVVSN LSS 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 4.487 4.480 0.011 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 R N -0.357 120.152 120.500 0.015 0.000 3.847 2 R HA -0.365 3.984 4.340 0.015 0.000 0.489 2 R C -0.816 175.495 176.300 0.019 0.000 0.241 2 R CA 0.811 56.920 56.100 0.016 0.000 1.532 2 R CB -0.498 29.812 30.300 0.018 0.000 1.049 2 R HN 0.294 8.572 8.270 0.013 0.000 0.543 3 K N -2.580 117.832 120.400 0.021 0.000 4.387 3 K HA -0.462 3.982 4.320 0.025 -0.109 0.290 3 K C -1.113 175.504 176.600 0.027 0.000 0.936 3 K CA 0.837 57.139 56.287 0.024 0.000 0.890 3 K CB -1.936 30.578 32.500 0.023 0.000 1.617 3 K HN 0.093 8.354 8.250 0.020 0.000 0.437 4 I N 0.075 120.663 120.570 0.030 0.000 2.676 4 I HA 0.196 4.387 4.170 0.035 0.000 0.309 4 I C -1.520 174.630 176.117 0.054 0.000 0.990 4 I CA -2.197 59.125 61.300 0.038 0.000 1.168 4 I CB 3.589 41.610 38.000 0.035 0.000 1.343 4 I HN 0.592 8.713 8.210 0.026 0.104 0.482 5 D N 5.034 125.470 120.400 0.061 0.000 2.441 5 D HA 0.044 4.736 4.640 0.087 0.000 0.243 5 D C 1.159 177.528 176.300 0.116 0.000 1.257 5 D CA 1.312 55.362 54.000 0.083 0.000 1.027 5 D CB -1.395 39.448 40.800 0.071 0.000 1.084 5 D HN 0.170 8.572 8.370 0.052 0.000 0.514 6 L N 3.186 124.500 121.223 0.151 0.000 2.478 6 L HA -0.053 4.392 4.340 0.175 0.000 0.223 6 L C 0.488 177.578 176.870 0.366 0.000 1.140 6 L CA 1.557 56.531 54.840 0.224 0.000 0.842 6 L CB -0.017 42.138 42.059 0.160 0.000 0.953 6 L HN 0.187 8.500 8.230 0.138 0.000 0.452 7 C N -2.809 116.657 119.300 0.276 0.000 2.697 7 C HA 0.008 4.586 4.460 0.196 0.000 0.267 7 C C -0.969 174.082 174.990 0.101 0.000 1.278 7 C CA -1.231 57.910 59.018 0.205 0.000 1.708 7 C CB -1.185 26.678 27.740 0.206 0.000 1.860 7 C HN 0.094 8.380 8.230 0.212 0.071 0.589 8 L N -1.304 119.985 121.223 0.109 0.000 2.399 8 L HA 0.034 4.483 4.340 0.065 -0.069 0.265 8 L C 0.424 177.337 176.870 0.072 0.000 1.089 8 L CA -0.174 54.713 54.840 0.078 0.000 0.802 8 L CB 1.158 43.262 42.059 0.074 0.000 1.180 8 L HN -1.009 7.238 8.230 0.134 0.063 0.454 9 S N 1.219 116.953 115.700 0.057 0.000 2.453 9 S HA -0.073 4.745 4.470 0.069 -0.306 0.231 9 S C 2.263 176.898 174.600 0.058 0.000 1.005 9 S CA 2.013 60.248 58.200 0.058 0.000 0.949 9 S CB 0.056 63.283 63.200 0.045 0.000 0.774 9 S HN 0.462 8.689 8.310 0.050 0.113 0.510 10 S N 2.491 118.224 115.700 0.054 0.000 2.442 10 S HA -0.198 4.297 4.470 0.041 0.000 0.236 10 S C 0.824 175.458 174.600 0.057 0.000 1.007 10 S CA 2.926 61.155 58.200 0.049 0.000 0.965 10 S CB -0.018 63.210 63.200 0.046 0.000 0.773 10 S HN -0.035 8.278 8.310 0.055 0.029 0.504 11 E N -1.574 118.671 120.200 0.074 0.000 2.463 11 E HA 0.222 4.614 4.350 0.071 0.000 0.193 11 E C -0.630 176.033 176.600 0.105 0.000 1.041 11 E CA -1.206 55.247 56.400 0.088 0.000 0.879 11 E CB -0.003 29.762 29.700 0.108 0.000 0.997 11 E HN -0.742 7.508 8.360 0.079 0.157 0.478 12 G N -0.798 108.060 108.800 0.097 0.000 2.171 12 G HA2 -0.398 3.656 3.960 0.086 0.000 0.238 12 G HA3 -0.398 3.626 3.960 0.107 0.000 0.238 12 G C -1.064 173.956 174.900 0.201 0.000 1.039 12 G CA 0.399 45.569 45.100 0.117 0.000 0.759 12 G HN -0.018 8.086 8.290 0.081 0.235 0.501 13 S N 0.415 116.202 115.700 0.145 0.000 2.530 13 S HA 0.415 5.147 4.470 0.108 -0.197 0.322 13 S C -0.973 173.644 174.600 0.029 0.000 1.085 13 S CA -0.472 57.769 58.200 0.069 0.000 1.096 13 S CB 2.703 65.891 63.200 -0.020 0.000 0.988 13 S HN -0.384 7.993 8.310 0.112 0.000 0.466 14 E N 4.623 124.854 120.200 0.050 0.000 2.285 14 E HA 0.349 4.718 4.350 0.031 0.000 0.254 14 E C -1.181 175.408 176.600 -0.018 0.000 1.011 14 E CA -1.866 54.564 56.400 0.049 0.000 0.873 14 E CB 3.306 33.091 29.700 0.142 0.000 1.229 14 E HN -0.130 8.270 8.360 0.065 0.000 0.422 15 V N -4.242 115.668 119.914 -0.006 0.000 2.667 15 V HA 0.800 5.057 4.120 0.001 -0.137 0.308 15 V C -0.789 175.310 176.094 0.008 0.000 1.048 15 V CA -1.909 60.383 62.300 -0.014 0.000 0.928 15 V CB 2.743 34.514 31.823 -0.085 0.000 1.004 15 V HN 0.107 8.299 8.190 0.003 0.000 0.444 16 I N 3.178 123.769 120.570 0.034 0.000 3.102 16 I HA 0.402 4.589 4.170 0.028 0.000 0.310 16 I C -1.200 174.950 176.117 0.053 0.000 1.246 16 I CA -1.289 60.034 61.300 0.039 0.000 0.979 16 I CB 4.289 42.317 38.000 0.046 0.000 1.267 16 I HN 0.855 9.105 8.210 0.065 0.000 0.451 17 L N 0.753 122.000 121.223 0.041 0.000 4.291 17 L HA -0.278 4.082 4.340 0.032 0.000 0.413 17 L C -1.841 175.073 176.870 0.073 0.000 1.162 17 L CA 0.695 55.561 54.840 0.044 0.000 0.961 17 L CB -0.374 41.701 42.059 0.027 0.000 2.095 17 L HN 0.594 8.843 8.230 0.032 0.000 0.838 18 A N -2.275 120.579 122.820 0.057 0.000 2.473 18 A HA -0.080 4.419 4.320 0.096 -0.121 0.282 18 A C -0.182 177.471 177.584 0.116 0.000 1.163 18 A CA 0.240 52.311 52.037 0.055 0.000 0.827 18 A CB -0.466 18.498 19.000 -0.061 0.000 1.098 18 A HN -0.331 7.808 8.150 0.031 0.030 0.515 19 T N 5.774 120.424 114.554 0.160 0.000 2.652 19 T HA -0.363 4.047 4.350 0.100 0.000 0.267 19 T C 0.642 175.440 174.700 0.164 0.000 1.039 19 T CA 3.534 65.719 62.100 0.143 0.000 1.153 19 T CB 0.279 69.230 68.868 0.139 0.000 0.863 19 T HN -0.072 8.282 8.240 0.188 0.000 0.428 20 S N 0.941 116.802 115.700 0.268 0.000 2.461 20 S HA 0.047 4.609 4.470 0.154 0.000 0.322 20 S C -1.860 172.977 174.600 0.394 0.000 1.063 20 S CA -0.668 57.680 58.200 0.247 0.000 1.120 20 S CB 0.156 63.445 63.200 0.148 0.000 0.968 20 S HN -0.176 8.363 8.310 0.381 0.000 0.467 21 S N 6.081 121.933 115.700 0.253 0.000 2.659 21 S HA 0.148 4.895 4.470 0.462 0.000 0.312 21 S C -1.479 173.223 174.600 0.171 0.000 1.114 21 S CA -0.746 57.612 58.200 0.263 0.000 1.063 21 S CB 1.687 64.975 63.200 0.146 0.000 0.996 21 S HN 0.335 8.746 8.310 0.168 0.000 0.478 22 D N 6.890 127.402 120.400 0.185 0.000 2.225 22 D HA 0.179 4.876 4.640 0.094 0.000 0.249 22 D C -0.240 176.112 176.300 0.087 0.000 1.052 22 D CA -0.901 53.172 54.000 0.123 0.000 0.909 22 D CB 2.710 43.605 40.800 0.158 0.000 1.186 22 D HN 0.186 8.723 8.370 0.279 0.000 0.431 23 E N 2.707 122.929 120.200 0.036 0.000 2.340 23 E HA -0.001 4.360 4.350 0.018 0.000 0.194 23 E C 0.913 177.486 176.600 -0.044 0.000 0.996 23 E CA 1.446 57.849 56.400 0.004 0.000 0.869 23 E CB 0.604 30.303 29.700 -0.002 0.000 0.835 23 E HN 0.429 8.808 8.360 0.032 0.000 0.493 24 K N -2.426 117.911 120.400 -0.105 0.000 2.354 24 K HA 0.081 4.301 4.320 -0.167 0.000 0.194 24 K C 0.079 176.454 176.600 -0.375 0.000 1.045 24 K CA 0.303 56.449 56.287 -0.236 0.000 1.026 24 K CB 1.507 33.826 32.500 -0.302 0.000 0.866 24 K HN -0.117 8.440 8.250 -0.077 -0.354 0.530 25 H N -0.113 118.900 119.070 -0.095 0.000 2.410 25 H HA 0.275 4.722 4.556 -0.182 0.000 0.232 25 H C -2.674 172.637 175.328 -0.030 0.000 1.535 25 H CA -2.575 53.390 56.048 -0.138 0.000 1.310 25 H CB -0.279 29.347 29.762 -0.227 0.000 1.518 25 H HN -0.091 8.568 8.280 -0.071 -0.422 0.545 26 P HA 0.515 5.182 4.420 0.085 -0.196 0.282 26 P C -1.013 176.342 177.300 0.092 0.000 1.262 26 P CA -2.284 60.858 63.100 0.069 0.000 0.773 26 P CB 0.096 31.806 31.700 0.018 0.000 0.879 27 P HA -0.222 4.169 4.420 -0.048 0.000 0.223 27 P C 1.512 178.764 177.300 -0.080 0.000 1.144 27 P CA 1.874 64.928 63.100 -0.075 0.000 0.783 27 P CB -0.055 31.473 31.700 -0.288 0.000 0.771 28 E N -2.466 117.720 120.200 -0.025 0.000 2.267 28 E HA -0.343 3.993 4.350 -0.023 0.000 0.197 28 E C 1.583 178.191 176.600 0.012 0.000 0.998 28 E CA 3.216 59.610 56.400 -0.010 0.000 0.830 28 E CB -1.227 28.475 29.700 0.004 0.000 0.751 28 E HN 0.455 8.760 8.360 -0.006 0.052 0.491 29 N N -0.913 117.807 118.700 0.032 0.000 2.309 29 N HA -0.220 4.555 4.740 0.059 0.000 0.182 29 N C 1.208 176.767 175.510 0.081 0.000 1.018 29 N CA 2.795 55.884 53.050 0.065 0.000 0.876 29 N CB -0.116 38.423 38.487 0.085 0.000 0.972 29 N HN -0.088 8.154 8.380 0.033 0.158 0.434 30 I N -1.504 119.095 120.570 0.050 0.000 2.286 30 I HA -0.388 3.845 4.170 0.106 0.000 0.248 30 I C 0.925 177.072 176.117 0.050 0.000 1.115 30 I CA 3.613 64.942 61.300 0.047 0.000 1.392 30 I CB 0.165 38.128 38.000 -0.062 0.000 1.065 30 I HN -0.408 7.654 8.210 0.013 0.156 0.418 31 I N -9.291 111.296 120.570 0.028 0.000 3.861 31 I HA 0.146 4.346 4.170 0.051 0.000 0.329 31 I C -0.663 175.482 176.117 0.047 0.000 1.321 31 I CA -0.902 60.421 61.300 0.038 0.000 1.126 31 I CB -0.997 37.016 38.000 0.021 0.000 1.018 31 I HN -0.827 7.377 8.210 0.009 0.011 0.407 32 D N 2.614 123.046 120.400 0.054 0.000 2.652 32 D HA 0.040 4.709 4.640 0.047 0.000 0.261 32 D C 0.974 177.312 176.300 0.064 0.000 1.024 32 D CA 0.858 54.891 54.000 0.054 0.000 0.958 32 D CB 2.628 43.459 40.800 0.052 0.000 1.113 32 D HN -0.408 7.766 8.370 0.059 0.231 0.471 33 G N -1.495 107.355 108.800 0.083 0.000 2.167 33 G HA2 -0.397 3.623 3.960 0.099 0.000 0.194 33 G HA3 -0.397 3.602 3.960 0.065 0.000 0.194 33 G C -0.600 174.353 174.900 0.088 0.000 1.027 33 G CA -0.141 45.010 45.100 0.084 0.000 0.717 33 G HN -0.045 8.303 8.290 0.096 0.000 0.501 34 N N 0.381 119.148 118.700 0.112 0.000 2.422 34 N HA 0.341 5.135 4.740 0.091 0.000 0.266 34 N C -1.590 174.037 175.510 0.195 0.000 1.007 34 N CA -2.696 50.424 53.050 0.117 0.000 0.941 34 N CB 1.560 40.102 38.487 0.092 0.000 1.115 34 N HN -0.583 7.949 8.380 0.116 -0.082 0.492 35 P HA -0.082 4.561 4.420 0.372 0.000 0.218 35 P C 0.728 178.287 177.300 0.431 0.000 1.148 35 P CA 1.860 65.144 63.100 0.306 0.000 0.822 35 P CB 0.339 32.119 31.700 0.134 0.000 0.784 36 E N -4.432 115.914 120.200 0.244 0.000 2.338 36 E HA -0.136 4.343 4.350 0.214 0.000 0.197 36 E C -0.073 176.632 176.600 0.174 0.000 1.007 36 E CA 1.218 57.734 56.400 0.192 0.000 0.849 36 E CB -0.288 29.476 29.700 0.107 0.000 0.774 36 E HN 0.552 8.990 8.360 0.180 0.030 0.506 37 T N -2.884 111.781 114.554 0.184 0.000 2.885 37 T HA 0.184 4.484 4.350 -0.084 0.000 0.285 37 T C -1.747 173.047 174.700 0.156 0.000 1.019 37 T CA -1.226 60.913 62.100 0.065 0.000 1.010 37 T CB 1.568 70.461 68.868 0.042 0.000 1.022 37 T HN -0.352 7.863 8.240 0.234 0.165 0.466 38 F N -3.170 116.770 119.950 -0.016 0.000 2.686 38 F HA 0.443 5.209 4.527 0.063 -0.202 0.311 38 F C -2.364 173.485 175.800 0.082 0.000 1.128 38 F CA -2.068 55.913 58.000 -0.032 0.000 0.946 38 F CB 2.405 41.217 39.000 -0.314 0.000 1.336 38 F HN -0.316 7.657 8.300 -0.546 0.000 0.457 39 W N 1.873 123.251 121.300 0.130 0.000 2.349 39 W HA 0.385 5.001 4.660 -0.073 0.000 0.309 39 W C -2.136 174.458 176.519 0.125 0.000 1.083 39 W CA -0.709 56.646 57.345 0.018 0.000 1.224 39 W CB 1.831 31.247 29.460 -0.073 0.000 1.256 39 W HN 0.083 8.575 8.180 0.520 0.000 0.461 40 T N 8.496 122.680 114.554 -0.616 0.000 2.893 40 T HA 0.736 4.990 4.350 -0.524 -0.218 0.291 40 T C -0.429 173.710 174.700 -0.935 0.000 1.028 40 T CA -3.133 58.598 62.100 -0.615 0.000 0.995 40 T CB 1.828 70.569 68.868 -0.212 0.000 1.051 40 T HN 0.019 7.888 8.240 -0.618 0.000 0.470 41 T N 4.950 119.066 114.554 -0.730 0.000 2.913 41 T HA 0.074 4.021 4.350 -0.673 0.000 0.297 41 T C 1.083 175.705 174.700 -0.129 0.000 1.029 41 T CA -0.184 61.603 62.100 -0.521 0.000 1.104 41 T CB 0.750 69.345 68.868 -0.456 0.000 0.964 41 T HN -0.004 7.922 8.240 -0.523 0.000 0.532 42 T N 0.624 115.131 114.554 -0.078 0.000 3.129 42 T HA 0.037 4.467 4.350 0.133 0.000 0.251 42 T C 0.395 175.164 174.700 0.115 0.000 1.117 42 T CA 0.049 62.189 62.100 0.067 0.000 1.034 42 T CB 0.065 68.952 68.868 0.032 0.000 0.968 42 T HN 0.538 8.705 8.240 -0.121 0.000 0.526 43 G N -0.459 108.352 108.800 0.018 0.000 2.337 43 G HA2 -0.201 3.751 3.960 -0.013 0.000 0.134 43 G HA3 -0.201 3.771 3.960 0.020 0.000 0.134 43 G C -1.248 173.653 174.900 0.002 0.000 1.052 43 G CA -0.604 44.495 45.100 -0.001 0.000 0.737 43 G HN -0.289 7.880 8.290 -0.060 0.086 0.485 44 M N 0.563 120.090 119.600 -0.121 0.000 2.060 44 M HA 0.166 4.657 4.480 0.018 0.000 0.342 44 M C -1.822 174.343 176.300 -0.225 0.000 1.031 44 M CA -1.319 53.935 55.300 -0.077 0.000 0.981 44 M CB 0.712 33.301 32.600 -0.019 0.000 1.376 44 M HN -0.289 7.869 8.290 -0.219 0.000 0.397 45 F N 4.344 124.302 119.950 0.014 0.000 2.427 45 F HA 0.370 4.924 4.527 0.045 0.000 0.346 45 F C -0.821 174.989 175.800 0.016 0.000 1.120 45 F CA -2.658 55.352 58.000 0.017 0.000 1.033 45 F CB 1.071 40.060 39.000 -0.018 0.000 1.126 45 F HN -0.054 8.394 8.300 0.247 0.000 0.462 46 P HA 0.199 4.968 4.420 0.242 -0.204 0.276 46 P C -1.789 175.537 177.300 0.043 0.000 1.252 46 P CA -1.013 62.172 63.100 0.142 0.000 0.802 46 P CB 1.149 32.915 31.700 0.110 0.000 1.035 47 Q N -0.369 119.453 119.800 0.036 0.000 2.357 47 Q HA 0.324 4.740 4.340 0.126 0.000 0.266 47 Q C -1.124 175.009 176.000 0.222 0.000 1.021 47 Q CA -1.389 54.495 55.803 0.135 0.000 0.784 47 Q CB 1.264 30.093 28.738 0.152 0.000 1.243 47 Q HN 0.517 8.823 8.270 0.059 0.000 0.465 48 E N 2.096 122.408 120.200 0.187 0.000 2.277 48 E HA 1.140 5.784 4.350 0.011 -0.287 0.266 48 E C -1.466 175.238 176.600 0.173 0.000 0.901 48 E CA -2.793 53.657 56.400 0.083 0.000 0.782 48 E CB 4.220 33.907 29.700 -0.021 0.000 1.228 48 E HN -0.256 8.208 8.360 0.173 0.000 0.424 49 F N -5.829 114.102 119.950 -0.031 0.000 2.693 49 F HA 0.664 5.322 4.527 -0.076 -0.177 0.309 49 F C -2.813 172.959 175.800 -0.046 0.000 1.129 49 F CA -1.510 56.441 58.000 -0.081 0.000 0.948 49 F CB 2.649 41.522 39.000 -0.212 0.000 1.315 49 F HN 0.105 8.139 8.300 -0.444 0.000 0.447 50 I N -1.224 119.409 120.570 0.106 0.000 2.493 50 I HA 0.867 5.264 4.170 -0.060 -0.263 0.298 50 I C -0.793 175.380 176.117 0.094 0.000 0.998 50 I CA -1.979 59.347 61.300 0.042 0.000 1.137 50 I CB 3.384 41.424 38.000 0.066 0.000 1.310 50 I HN 0.787 8.991 8.210 0.164 0.105 0.445 51 I N 5.037 125.607 120.570 -0.001 0.000 2.330 51 I HA 0.440 4.703 4.170 -0.063 -0.131 0.289 51 I C -0.613 175.314 176.117 -0.317 0.000 1.001 51 I CA -1.240 59.976 61.300 -0.140 0.000 1.193 51 I CB 1.499 39.372 38.000 -0.212 0.000 1.345 51 I HN 0.786 8.858 8.210 -0.051 0.108 0.461 52 C N 7.235 126.358 119.300 -0.294 0.000 2.256 52 C HA 0.083 4.360 4.460 -0.304 0.000 0.333 52 C C 0.412 175.004 174.990 -0.664 0.000 1.183 52 C CA -0.100 58.652 59.018 -0.443 0.000 1.692 52 C CB -0.067 27.391 27.740 -0.469 0.000 2.274 52 C HN 0.854 8.958 8.230 -0.210 0.000 0.509 53 F N 3.790 123.485 119.950 -0.425 0.000 2.325 53 F HA -0.103 4.356 4.527 -0.114 0.000 0.299 53 F C 0.820 176.517 175.800 -0.172 0.000 1.090 53 F CA 2.427 60.279 58.000 -0.246 0.000 1.392 53 F CB 0.383 39.250 39.000 -0.223 0.000 1.053 53 F HN 0.589 8.597 8.300 -0.486 0.000 0.521 54 H N -6.862 112.147 119.070 -0.102 0.000 3.211 54 H HA -0.350 4.130 4.556 -0.126 0.000 0.240 54 H C -1.318 173.984 175.328 -0.043 0.000 1.148 54 H CA 1.608 57.610 56.048 -0.077 0.000 1.160 54 H CB -2.264 27.500 29.762 0.004 0.000 1.232 54 H HN 0.003 7.911 8.280 -0.575 0.028 0.321 55 K N -6.259 114.151 120.400 0.016 0.000 2.579 55 K HA 0.364 4.744 4.320 0.101 0.000 0.284 55 K C -2.252 174.304 176.600 -0.072 0.000 0.990 55 K CA -1.355 54.958 56.287 0.043 0.000 0.880 55 K CB 3.281 35.830 32.500 0.082 0.000 1.488 55 K HN -0.820 7.348 8.250 -0.052 0.051 0.425 56 H N 1.498 120.509 119.070 -0.099 0.000 2.846 56 H HA 0.272 4.719 4.556 -0.182 0.000 0.278 56 H C -0.218 175.007 175.328 -0.171 0.000 1.117 56 H CA 0.368 56.331 56.048 -0.143 0.000 1.406 56 H CB -0.110 29.589 29.762 -0.105 0.000 1.445 56 H HN -0.126 8.300 8.280 0.244 0.000 0.469 57 V N -1.358 118.422 119.914 -0.223 0.000 2.667 57 V HA 0.591 4.722 4.120 -0.143 -0.096 0.308 57 V C -1.748 174.207 176.094 -0.232 0.000 1.048 57 V CA -2.642 59.503 62.300 -0.259 0.000 0.928 57 V CB 2.841 34.380 31.823 -0.474 0.000 1.004 57 V HN -0.031 7.947 8.190 -0.353 0.000 0.444 58 R N 4.141 124.557 120.500 -0.140 0.000 2.215 58 R HA 0.275 4.558 4.340 -0.095 0.000 0.337 58 R C -1.521 174.744 176.300 -0.058 0.000 1.010 58 R CA -2.243 53.808 56.100 -0.083 0.000 0.871 58 R CB 0.686 30.968 30.300 -0.030 0.000 1.134 58 R HN 0.591 8.793 8.270 -0.112 0.000 0.477 59 I N 7.140 127.687 120.570 -0.037 0.000 2.342 59 I HA -0.010 4.168 4.170 0.013 0.000 0.291 59 I C -0.845 175.331 176.117 0.098 0.000 1.010 59 I CA 0.548 61.878 61.300 0.049 0.000 1.308 59 I CB 0.362 38.466 38.000 0.174 0.000 1.400 59 I HN 0.846 9.018 8.210 -0.064 0.000 0.488 60 E N 6.438 126.665 120.200 0.044 0.000 2.399 60 E HA 0.202 4.549 4.350 -0.004 0.000 0.205 60 E C -0.133 176.368 176.600 -0.165 0.000 0.906 60 E CA 0.526 56.915 56.400 -0.018 0.000 0.998 60 E CB 2.272 32.006 29.700 0.058 0.000 1.002 60 E HN 0.650 8.921 8.360 0.035 0.110 0.501 61 R N -2.937 117.522 120.500 -0.067 0.000 2.740 61 R HA 0.663 5.094 4.340 -0.168 -0.191 0.273 61 R C -2.060 174.226 176.300 -0.023 0.000 0.998 61 R CA -1.278 54.770 56.100 -0.086 0.000 0.900 61 R CB 4.864 35.133 30.300 -0.053 0.000 1.223 61 R HN -0.350 7.917 8.270 -0.006 0.000 0.466 62 L N 1.872 123.067 121.223 -0.048 0.000 2.316 62 L HA 0.364 4.882 4.340 0.086 -0.126 0.280 62 L C -1.388 175.487 176.870 0.008 0.000 1.006 62 L CA -0.249 54.604 54.840 0.021 0.000 0.836 62 L CB 1.788 43.858 42.059 0.018 0.000 1.221 62 L HN 0.856 8.909 8.230 -0.103 0.115 0.418 63 V N 6.116 126.048 119.914 0.031 0.000 2.334 63 V HA 0.515 4.888 4.120 -0.016 -0.262 0.267 63 V C -0.959 175.135 176.094 -0.001 0.000 1.040 63 V CA -1.051 61.252 62.300 0.004 0.000 0.866 63 V CB -0.212 31.616 31.823 0.007 0.000 1.019 63 V HN 1.020 9.247 8.190 0.062 0.000 0.468 64 I N 7.940 128.489 120.570 -0.034 0.000 2.382 64 I HA 0.315 4.572 4.170 -0.052 -0.118 0.286 64 I C -1.644 174.420 176.117 -0.089 0.000 1.002 64 I CA -0.985 60.276 61.300 -0.065 0.000 1.135 64 I CB 2.134 40.073 38.000 -0.101 0.000 1.288 64 I HN 0.584 8.769 8.210 -0.040 0.000 0.448 65 Q N 9.256 128.997 119.800 -0.098 0.000 2.425 65 Q HA 0.661 5.116 4.340 -0.191 -0.230 0.254 65 Q C -1.564 174.304 176.000 -0.220 0.000 1.032 65 Q CA -1.526 54.175 55.803 -0.169 0.000 0.798 65 Q CB 2.143 30.783 28.738 -0.163 0.000 1.210 65 Q HN 0.937 9.167 8.270 -0.066 0.000 0.491 66 S N 5.278 120.796 115.700 -0.303 0.000 2.685 66 S HA 0.498 4.804 4.470 -0.274 0.000 0.282 66 S C -1.565 172.733 174.600 -0.504 0.000 1.159 66 S CA -1.082 56.942 58.200 -0.293 0.000 0.833 66 S CB 3.897 67.075 63.200 -0.038 0.000 1.151 66 S HN -0.188 7.953 8.310 -0.281 0.000 0.485 67 Y N -2.685 117.524 120.300 -0.152 0.000 2.524 67 Y HA 0.571 4.908 4.550 -0.356 0.000 0.344 67 Y C 1.093 176.866 175.900 -0.212 0.000 1.012 67 Y CA -1.538 56.291 58.100 -0.451 0.000 1.068 67 Y CB 2.365 40.180 38.460 -1.075 0.000 1.249 67 Y HN 0.095 8.446 8.280 0.117 0.000 0.468 68 F N -5.985 114.180 119.950 0.357 0.000 2.611 68 F HA -0.466 4.329 4.527 0.446 0.000 0.542 68 F C -0.289 175.717 175.800 0.343 0.000 0.522 68 F CA 1.997 60.209 58.000 0.354 0.000 0.997 68 F CB -1.755 37.402 39.000 0.263 0.000 1.739 68 F HN 0.196 8.470 8.300 -0.043 0.000 0.263 69 V N 0.011 120.171 119.914 0.409 0.000 2.720 69 V HA -0.458 3.832 4.120 0.283 0.000 0.307 69 V C -0.894 175.371 176.094 0.286 0.000 1.071 69 V CA 2.149 64.626 62.300 0.294 0.000 1.199 69 V CB -0.016 31.926 31.823 0.198 0.000 0.900 69 V HN -0.582 7.671 8.190 0.327 0.133 0.494 70 Q N 6.772 126.602 119.800 0.049 0.000 2.627 70 Q HA 0.337 4.657 4.340 -0.033 0.000 0.201 70 Q C -0.097 175.856 176.000 -0.078 0.000 0.912 70 Q CA 0.447 56.105 55.803 -0.242 0.000 0.877 70 Q CB 3.465 31.681 28.738 -0.870 0.000 1.125 70 Q HN -0.086 8.220 8.270 0.060 0.000 0.637 71 T N -0.747 113.770 114.554 -0.062 0.000 2.801 71 T HA 0.190 4.539 4.350 -0.002 0.000 0.306 71 T C -1.583 173.146 174.700 0.049 0.000 1.020 71 T CA -0.926 61.170 62.100 -0.006 0.000 0.948 71 T CB 0.824 69.678 68.868 -0.023 0.000 0.962 71 T HN 0.028 8.224 8.240 -0.073 0.000 0.465 72 L N 7.465 128.723 121.223 0.059 0.000 2.283 72 L HA 0.341 4.740 4.340 0.099 0.000 0.281 72 L C -2.650 174.273 176.870 0.089 0.000 1.033 72 L CA -1.300 53.591 54.840 0.085 0.000 0.848 72 L CB 1.695 43.800 42.059 0.077 0.000 1.226 72 L HN 0.733 8.992 8.230 0.049 0.000 0.429 73 K N 8.678 129.131 120.400 0.089 0.000 2.250 73 K HA 0.252 4.608 4.320 0.061 0.000 0.280 73 K C -1.499 175.153 176.600 0.087 0.000 1.098 73 K CA -1.120 55.208 56.287 0.069 0.000 0.916 73 K CB 0.382 32.905 32.500 0.039 0.000 1.209 73 K HN 0.725 8.930 8.250 0.089 0.099 0.461 74 I N 7.373 128.004 120.570 0.102 0.000 2.312 74 I HA 0.141 4.328 4.170 0.028 0.000 0.291 74 I C -1.495 174.688 176.117 0.110 0.000 1.031 74 I CA -0.201 61.149 61.300 0.084 0.000 1.293 74 I CB 0.505 38.565 38.000 0.100 0.000 1.403 74 I HN -0.047 8.122 8.210 0.087 0.094 0.484 75 E N 9.197 129.423 120.200 0.043 0.000 2.212 75 E HA 0.601 5.254 4.350 0.196 -0.185 0.268 75 E C -1.812 174.905 176.600 0.195 0.000 0.902 75 E CA -1.932 54.542 56.400 0.124 0.000 0.779 75 E CB 4.039 33.742 29.700 0.005 0.000 1.172 75 E HN 0.502 8.811 8.360 -0.086 0.000 0.409 76 K N 3.665 124.198 120.400 0.220 0.000 2.328 76 K HA 0.676 5.174 4.320 0.121 -0.105 0.246 76 K C -1.873 174.733 176.600 0.010 0.000 0.955 76 K CA -1.969 54.359 56.287 0.068 0.000 0.817 76 K CB 3.795 36.103 32.500 -0.319 0.000 1.208 76 K HN 1.011 9.383 8.250 0.204 0.000 0.432 77 S N -0.362 115.245 115.700 -0.156 0.000 2.540 77 S HA 0.458 4.708 4.470 -0.366 0.000 0.275 77 S C -0.932 173.522 174.600 -0.243 0.000 1.123 77 S CA -1.162 56.810 58.200 -0.380 0.000 0.907 77 S CB 2.499 65.121 63.200 -0.964 0.000 1.081 77 S HN 0.852 9.117 8.310 -0.075 0.000 0.476 78 T N 7.596 122.005 114.554 -0.241 0.000 3.296 78 T HA 0.407 4.665 4.350 -0.299 -0.087 0.285 78 T C -0.536 174.060 174.700 -0.172 0.000 1.014 78 T CA -0.694 61.263 62.100 -0.239 0.000 0.920 78 T CB -0.149 68.589 68.868 -0.218 0.000 1.143 78 T HN 0.715 8.807 8.240 -0.248 0.000 0.522 79 S N 2.199 117.832 115.700 -0.111 0.000 2.632 79 S HA 0.038 4.479 4.470 -0.047 0.000 0.267 79 S C 0.113 174.764 174.600 0.085 0.000 1.193 79 S CA -0.463 57.708 58.200 -0.047 0.000 1.003 79 S CB 0.980 64.106 63.200 -0.124 0.000 1.073 79 S HN -0.528 7.626 8.310 -0.139 0.073 0.553 80 K N -3.004 117.452 120.400 0.093 0.000 2.354 80 K HA 0.102 4.548 4.320 0.209 0.000 0.194 80 K C 0.266 176.970 176.600 0.173 0.000 1.045 80 K CA 0.524 56.911 56.287 0.166 0.000 1.026 80 K CB 0.380 32.938 32.500 0.097 0.000 0.866 80 K HN 0.369 8.636 8.250 0.029 0.000 0.530 81 E N 0.397 120.590 120.200 -0.011 0.000 2.299 81 E HA 0.378 4.652 4.350 -0.127 0.000 0.260 81 E C -2.108 174.194 176.600 -0.497 0.000 0.944 81 E CA -3.117 53.178 56.400 -0.174 0.000 0.815 81 E CB 1.134 30.777 29.700 -0.095 0.000 1.252 81 E HN -0.707 7.588 8.360 -0.030 0.047 0.418 82 P HA -0.017 3.991 4.420 -0.686 0.000 0.249 82 P C -1.653 175.610 177.300 -0.062 0.000 1.686 82 P CA 0.378 63.240 63.100 -0.396 0.000 0.873 82 P CB -1.667 29.909 31.700 -0.208 0.000 1.828 83 V N -4.175 115.630 119.914 -0.182 0.000 3.103 83 V HA 0.291 4.583 4.120 0.287 0.000 0.311 83 V C -1.860 174.080 176.094 -0.257 0.000 1.322 83 V CA -2.246 60.046 62.300 -0.013 0.000 1.063 83 V CB 3.184 34.998 31.823 -0.015 0.000 1.090 83 V HN -0.399 7.451 8.190 -0.377 0.114 0.462 84 D N -2.497 117.876 120.400 -0.045 0.000 3.620 84 D HA -0.306 4.340 4.640 0.010 0.000 0.237 84 D C -1.831 174.322 176.300 -0.245 0.000 1.111 84 D CA 1.290 55.232 54.000 -0.096 0.000 1.070 84 D CB -0.526 40.197 40.800 -0.127 0.000 0.891 84 D HN 0.026 8.448 8.370 0.087 0.000 0.412 85 F N 1.191 121.116 119.950 -0.041 0.000 2.594 85 F HA 0.723 5.349 4.527 -0.049 -0.128 0.335 85 F C 0.229 176.007 175.800 -0.036 0.000 1.058 85 F CA -1.115 56.859 58.000 -0.043 0.000 0.981 85 F CB 3.680 42.654 39.000 -0.043 0.000 1.289 85 F HN -0.383 8.076 8.300 0.266 0.000 0.490 86 E N -1.349 118.955 120.200 0.174 0.000 2.275 86 E HA 0.410 4.817 4.350 0.094 0.000 0.270 86 E C -1.666 175.014 176.600 0.133 0.000 0.882 86 E CA -1.641 54.819 56.400 0.099 0.000 0.758 86 E CB 3.594 33.303 29.700 0.015 0.000 1.195 86 E HN 0.723 9.208 8.360 0.209 0.000 0.419 87 Q N 4.481 124.354 119.800 0.121 0.000 2.244 87 Q HA -0.163 4.263 4.340 0.143 0.000 0.278 87 Q C -1.566 174.569 176.000 0.225 0.000 1.093 87 Q CA 1.011 56.898 55.803 0.141 0.000 0.916 87 Q CB -0.466 28.328 28.738 0.095 0.000 1.159 87 Q HN 0.394 8.723 8.270 0.097 0.000 0.384 88 W N 7.630 128.943 121.300 0.022 0.000 2.848 88 W HA 0.150 4.825 4.660 0.025 0.000 0.288 88 W C -0.703 175.832 176.519 0.027 0.000 1.060 88 W CA 0.579 57.936 57.345 0.021 0.000 1.712 88 W CB 1.878 31.343 29.460 0.009 0.000 1.155 88 W HN 0.528 8.901 8.180 0.322 0.000 0.540 89 I N -6.017 114.599 120.570 0.078 0.000 2.560 89 I HA 0.257 4.406 4.170 -0.035 0.000 0.278 89 I C -2.060 174.048 176.117 -0.014 0.000 1.089 89 I CA -0.872 60.376 61.300 -0.086 0.000 1.086 89 I CB 0.983 38.776 38.000 -0.345 0.000 1.202 89 I HN -0.502 7.808 8.210 0.166 0.000 0.471 90 E N 8.486 128.699 120.200 0.022 0.000 1.996 90 E HA 0.161 4.732 4.350 0.043 -0.195 0.280 90 E C -1.072 175.539 176.600 0.018 0.000 1.092 90 E CA -0.420 55.999 56.400 0.031 0.000 0.862 90 E CB 0.250 29.972 29.700 0.037 0.000 1.066 90 E HN 0.251 8.631 8.360 0.033 0.000 0.396 91 K N 7.336 127.748 120.400 0.019 0.000 2.318 91 K HA 0.334 4.662 4.320 0.013 0.000 0.249 91 K C -1.633 174.986 176.600 0.032 0.000 0.942 91 K CA -1.852 54.444 56.287 0.015 0.000 0.808 91 K CB 3.168 35.666 32.500 -0.004 0.000 1.189 91 K HN 0.535 8.804 8.250 0.031 0.000 0.428 92 D N 2.588 123.011 120.400 0.038 0.000 2.264 92 D HA 0.439 5.304 4.640 0.050 -0.195 0.249 92 D C -1.060 175.294 176.300 0.091 0.000 1.070 92 D CA -0.643 53.394 54.000 0.061 0.000 0.912 92 D CB 1.043 41.883 40.800 0.066 0.000 1.193 92 D HN 0.082 8.472 8.370 0.033 0.000 0.427 93 L N 1.312 122.621 121.223 0.144 0.000 2.334 93 L HA 0.330 4.731 4.340 0.102 0.000 0.273 93 L C -0.978 176.058 176.870 0.276 0.000 1.013 93 L CA -1.017 53.920 54.840 0.163 0.000 0.816 93 L CB 3.103 45.248 42.059 0.143 0.000 1.278 93 L HN 0.516 8.719 8.230 0.149 0.117 0.431 94 V N 4.027 124.032 119.914 0.152 0.000 2.530 94 V HA -0.038 4.147 4.120 0.108 0.000 0.282 94 V C -0.720 175.378 176.094 0.006 0.000 1.048 94 V CA -0.395 61.951 62.300 0.076 0.000 0.997 94 V CB 0.706 32.533 31.823 0.007 0.000 0.987 94 V HN 0.133 8.377 8.190 0.090 0.000 0.477 95 H N 7.295 126.067 119.070 -0.496 0.000 3.226 95 H HA -0.182 4.173 4.556 -0.336 0.000 0.260 95 H C -0.184 174.990 175.328 -0.257 0.000 0.967 95 H CA 0.229 55.909 56.048 -0.614 0.000 1.435 95 H CB -0.166 28.863 29.762 -1.222 0.000 1.533 95 H HN 0.234 8.197 8.280 -0.529 0.000 0.525 96 T N 5.280 119.826 114.554 -0.014 0.000 2.738 96 T HA 0.075 4.329 4.350 -0.160 0.000 0.298 96 T C -0.696 173.896 174.700 -0.180 0.000 0.962 96 T CA -0.994 61.031 62.100 -0.125 0.000 0.972 96 T CB 0.237 69.041 68.868 -0.107 0.000 0.928 96 T HN -0.179 8.143 8.240 0.136 0.000 0.474 97 E N 6.837 126.888 120.200 -0.248 0.000 2.035 97 E HA -0.009 4.260 4.350 -0.135 0.000 0.271 97 E C 0.444 176.982 176.600 -0.103 0.000 0.953 97 E CA -0.307 55.979 56.400 -0.191 0.000 0.777 97 E CB -0.388 29.154 29.700 -0.263 0.000 1.104 97 E HN 0.353 8.560 8.360 -0.254 0.000 0.408 98 G N 3.894 112.657 108.800 -0.062 0.000 2.160 98 G HA2 -0.417 3.529 3.960 -0.024 0.000 0.251 98 G HA3 -0.417 3.520 3.960 -0.038 0.000 0.251 98 G C -1.017 173.872 174.900 -0.019 0.000 1.008 98 G CA 0.291 45.372 45.100 -0.032 0.000 0.724 98 G HN 0.515 8.762 8.290 -0.071 0.000 0.514 99 Q N -1.141 118.643 119.800 -0.025 0.000 2.309 99 Q HA 0.205 4.522 4.340 -0.037 0.000 0.270 99 Q C -1.080 174.876 176.000 -0.073 0.000 1.023 99 Q CA -1.505 54.269 55.803 -0.048 0.000 0.758 99 Q CB 1.744 30.436 28.738 -0.076 0.000 1.247 99 Q HN -0.196 8.023 8.270 -0.028 0.034 0.455 100 L N 5.293 126.472 121.223 -0.073 0.000 2.536 100 L HA -0.051 4.127 4.340 -0.271 0.000 0.282 100 L C -0.752 176.025 176.870 -0.156 0.000 1.147 100 L CA -0.022 54.727 54.840 -0.152 0.000 0.936 100 L CB -0.505 41.491 42.059 -0.105 0.000 1.279 100 L HN 0.525 8.730 8.230 -0.042 0.000 0.461 101 Q N 5.538 125.220 119.800 -0.198 0.000 2.406 101 Q HA 0.039 4.314 4.340 -0.109 0.000 0.242 101 Q C -1.331 174.582 176.000 -0.144 0.000 1.036 101 Q CA -1.049 54.668 55.803 -0.143 0.000 0.904 101 Q CB 0.454 29.119 28.738 -0.122 0.000 1.244 101 Q HN 0.067 8.171 8.270 -0.276 0.000 0.478 102 N N 8.217 126.851 118.700 -0.110 0.000 2.401 102 N HA -0.010 4.665 4.740 -0.108 0.000 0.255 102 N C -1.015 174.453 175.510 -0.070 0.000 1.110 102 N CA 0.696 53.690 53.050 -0.093 0.000 0.949 102 N CB 0.566 39.008 38.487 -0.075 0.000 1.110 102 N HN 0.208 8.530 8.380 -0.097 0.000 0.490 103 E N 5.096 125.255 120.200 -0.068 0.000 2.089 103 E HA 0.122 4.442 4.350 -0.049 0.000 0.284 103 E C -1.232 175.340 176.600 -0.047 0.000 1.023 103 E CA -1.220 55.148 56.400 -0.054 0.000 0.819 103 E CB 0.864 30.532 29.700 -0.053 0.000 1.076 103 E HN 0.484 8.680 8.360 -0.078 0.118 0.396 104 E N 7.681 127.855 120.200 -0.043 0.000 1.893 104 E HA 0.024 4.351 4.350 -0.039 0.000 0.269 104 E C -0.981 175.586 176.600 -0.055 0.000 1.129 104 E CA -0.515 55.860 56.400 -0.041 0.000 0.904 104 E CB -0.045 29.636 29.700 -0.032 0.000 1.077 104 E HN 0.364 8.700 8.360 -0.040 0.000 0.407 105 I N 7.971 128.497 120.570 -0.073 0.000 2.297 105 I HA 0.061 4.172 4.170 -0.098 0.000 0.291 105 I C -0.729 175.294 176.117 -0.157 0.000 1.033 105 I CA -0.728 60.504 61.300 -0.114 0.000 1.253 105 I CB 0.602 38.518 38.000 -0.139 0.000 1.396 105 I HN 0.559 8.731 8.210 -0.063 0.000 0.476 106 V N 5.258 125.084 119.914 -0.147 0.000 2.287 106 V HA 0.261 4.230 4.120 -0.251 0.000 0.246 106 V C -1.529 174.366 176.094 -0.332 0.000 1.165 106 V CA -1.540 60.634 62.300 -0.210 0.000 1.088 106 V CB -2.074 29.711 31.823 -0.064 0.000 1.242 106 V HN 0.287 8.415 8.190 -0.104 0.000 0.497 107 A N 7.439 129.993 122.820 -0.442 0.000 2.319 107 A HA 0.339 4.534 4.320 -0.209 0.000 0.310 107 A C -1.932 175.556 177.584 -0.160 0.000 1.152 107 A CA -1.050 50.772 52.037 -0.360 0.000 0.783 107 A CB 2.711 21.263 19.000 -0.746 0.000 1.184 107 A HN -0.508 7.408 8.150 -0.390 0.000 0.474 108 H N 3.371 122.620 119.070 0.298 0.000 2.581 108 H HA 0.604 5.535 4.556 0.230 -0.237 0.308 108 H C -0.050 175.463 175.328 0.310 0.000 1.040 108 H CA -1.088 55.118 56.048 0.263 0.000 1.231 108 H CB 0.721 30.566 29.762 0.138 0.000 1.396 108 H HN 0.328 8.823 8.280 0.358 0.000 0.467 109 G N 3.681 112.661 108.800 0.300 0.000 2.601 109 G HA2 0.205 4.159 3.960 -0.010 0.000 0.291 109 G HA3 0.205 4.001 3.960 -0.273 0.000 0.291 109 G C -3.256 171.549 174.900 -0.158 0.000 1.456 109 G CA -0.127 44.954 45.100 -0.031 0.000 0.804 109 G HN 0.398 8.863 8.290 0.292 0.000 0.499 110 S N 1.000 116.568 115.700 -0.219 0.000 2.489 110 S HA 0.893 5.425 4.470 -0.208 -0.186 0.291 110 S C -1.173 173.227 174.600 -0.332 0.000 1.151 110 S CA -0.758 57.309 58.200 -0.222 0.000 1.082 110 S CB 1.759 64.886 63.200 -0.121 0.000 1.019 110 S HN 0.174 8.357 8.310 -0.211 0.000 0.492 111 A N 4.136 126.732 122.820 -0.373 0.000 2.587 111 A HA 0.654 4.840 4.320 -0.347 -0.073 0.293 111 A C -1.599 175.751 177.584 -0.391 0.000 1.087 111 A CA -0.541 51.274 52.037 -0.370 0.000 0.692 111 A CB 3.600 22.406 19.000 -0.323 0.000 1.291 111 A HN 0.259 8.180 8.150 -0.382 0.000 0.407 112 T N -2.818 111.541 114.554 -0.325 0.000 2.964 112 T HA 0.655 4.973 4.350 -0.350 -0.177 0.249 112 T C -0.186 174.225 174.700 -0.482 0.000 1.000 112 T CA -0.927 60.903 62.100 -0.450 0.000 0.992 112 T CB 2.699 71.149 68.868 -0.697 0.000 1.087 112 T HN 0.778 8.739 8.240 -0.273 0.115 0.489 113 Y N -0.455 119.857 120.300 0.020 0.000 2.492 113 Y HA 0.744 5.480 4.550 -0.043 -0.211 0.346 113 Y C -2.060 173.866 175.900 0.043 0.000 0.997 113 Y CA -1.706 56.386 58.100 -0.013 0.000 1.025 113 Y CB 4.120 42.517 38.460 -0.105 0.000 1.263 113 Y HN -0.032 8.215 8.280 -0.056 0.000 0.454 114 L N -0.037 121.273 121.223 0.144 0.000 2.385 114 L HA 0.575 5.094 4.340 0.092 -0.124 0.273 114 L C -1.380 175.402 176.870 -0.148 0.000 0.990 114 L CA -1.089 53.750 54.840 -0.002 0.000 0.821 114 L CB 3.825 45.803 42.059 -0.135 0.000 1.279 114 L HN 0.269 8.532 8.230 0.055 0.000 0.412 115 R N 2.969 123.366 120.500 -0.172 0.000 2.275 115 R HA 0.549 4.916 4.340 -0.306 -0.210 0.326 115 R C -1.345 174.695 176.300 -0.434 0.000 0.973 115 R CA -1.856 54.059 56.100 -0.308 0.000 0.854 115 R CB 2.234 32.310 30.300 -0.373 0.000 1.156 115 R HN 0.852 8.979 8.270 -0.057 0.109 0.487 116 F N 6.811 126.452 119.950 -0.516 0.000 2.404 116 F HA 0.185 4.547 4.527 -0.276 0.000 0.359 116 F C -0.692 174.847 175.800 -0.436 0.000 1.134 116 F CA -0.726 56.954 58.000 -0.533 0.000 1.160 116 F CB 0.383 38.866 39.000 -0.863 0.000 1.186 116 F HN 0.657 8.538 8.300 -0.698 0.000 0.526 117 I N 4.634 125.191 120.570 -0.021 0.000 2.347 117 I HA 0.173 4.452 4.170 -0.013 -0.117 0.283 117 I C -0.820 175.341 176.117 0.073 0.000 1.058 117 I CA -0.597 60.703 61.300 0.000 0.000 1.202 117 I CB 0.215 38.201 38.000 -0.024 0.000 1.386 117 I HN 0.987 9.110 8.210 0.023 0.101 0.475 118 I N 9.094 129.735 120.570 0.118 0.000 2.278 118 I HA 0.167 4.606 4.170 0.133 -0.189 0.296 118 I C 0.826 177.039 176.117 0.161 0.000 1.121 118 I CA 0.179 61.571 61.300 0.153 0.000 1.267 118 I CB -1.341 36.787 38.000 0.213 0.000 1.447 118 I HN 0.927 9.216 8.210 0.132 0.000 0.509 119 V N 9.577 129.570 119.914 0.132 0.000 2.270 119 V HA -0.295 3.906 4.120 0.134 0.000 0.245 119 V C 0.465 176.697 176.094 0.229 0.000 1.043 119 V CA 2.861 65.242 62.300 0.136 0.000 1.014 119 V CB -0.209 31.653 31.823 0.065 0.000 0.645 119 V HN 0.029 8.280 8.190 0.101 0.000 0.447 120 S N -4.757 111.042 115.700 0.166 0.000 2.607 120 S HA 0.226 4.853 4.470 0.260 0.000 0.273 120 S C -2.367 172.270 174.600 0.062 0.000 1.148 120 S CA -1.069 57.190 58.200 0.098 0.000 0.833 120 S CB 2.706 65.833 63.200 -0.122 0.000 1.130 120 S HN -0.197 8.173 8.310 0.099 0.000 0.470 121 A N -0.493 122.305 122.820 -0.036 0.000 2.532 121 A HA 0.317 4.663 4.320 -0.132 -0.105 0.290 121 A C -1.270 176.156 177.584 -0.264 0.000 1.143 121 A CA -0.785 51.223 52.037 -0.049 0.000 0.728 121 A CB 2.069 21.241 19.000 0.287 0.000 1.317 121 A HN -0.088 7.912 8.150 -0.251 0.000 0.414 122 F N -2.885 116.980 119.950 -0.142 0.000 2.407 122 F HA -0.143 4.236 4.527 -0.247 0.000 0.299 122 F C 0.459 176.098 175.800 -0.270 0.000 1.097 122 F CA 3.029 60.828 58.000 -0.335 0.000 1.422 122 F CB 0.556 39.019 39.000 -0.896 0.000 1.067 122 F HN 0.140 8.479 8.300 0.066 0.000 0.539 123 D N -3.268 117.123 120.400 -0.015 0.000 2.340 123 D HA 0.246 4.772 4.640 -0.189 0.000 0.240 123 D C -1.285 174.891 176.300 -0.207 0.000 1.001 123 D CA -1.021 52.872 54.000 -0.178 0.000 0.888 123 D CB 2.654 43.247 40.800 -0.344 0.000 1.310 123 D HN -0.768 7.624 8.370 0.095 0.034 0.474 124 H N -3.575 115.359 119.070 -0.226 0.000 2.556 124 H HA -0.114 4.200 4.556 -0.402 0.000 0.273 124 H C -1.825 173.303 175.328 -0.335 0.000 1.030 124 H CA 0.377 56.233 56.048 -0.320 0.000 1.156 124 H CB -0.282 29.208 29.762 -0.455 0.000 1.326 124 H HN 0.218 7.998 8.280 -0.833 0.000 0.609 125 F N -1.180 118.705 119.950 -0.109 0.000 2.536 125 F HA 0.081 4.594 4.527 -0.023 0.000 0.322 125 F C -1.433 174.286 175.800 -0.135 0.000 1.144 125 F CA -1.430 56.480 58.000 -0.150 0.000 0.924 125 F CB 1.790 40.593 39.000 -0.328 0.000 1.181 125 F HN -0.737 7.268 8.300 -0.312 0.108 0.438 126 A N 4.139 127.067 122.820 0.180 0.000 2.331 126 A HA 0.447 5.102 4.320 0.558 0.000 0.320 126 A C -1.978 175.723 177.584 0.195 0.000 1.138 126 A CA -1.620 50.596 52.037 0.298 0.000 0.790 126 A CB 3.119 22.270 19.000 0.253 0.000 1.206 126 A HN 0.438 8.627 8.150 0.065 0.000 0.470 127 S N 2.914 118.854 115.700 0.398 0.000 2.594 127 S HA 0.880 5.675 4.470 0.163 -0.228 0.296 127 S C -1.197 173.640 174.600 0.395 0.000 1.124 127 S CA -1.048 57.342 58.200 0.317 0.000 1.011 127 S CB 2.775 66.133 63.200 0.263 0.000 1.016 127 S HN -0.059 8.617 8.310 0.609 0.000 0.485 128 V N 4.496 124.680 119.914 0.450 0.000 2.439 128 V HA 0.157 4.431 4.120 0.257 0.000 0.282 128 V C -2.160 174.163 176.094 0.382 0.000 1.039 128 V CA -1.650 60.869 62.300 0.365 0.000 0.913 128 V CB 2.172 34.203 31.823 0.346 0.000 0.983 128 V HN 0.292 8.818 8.190 0.560 0.000 0.460 129 H N 8.910 128.098 119.070 0.196 0.000 2.460 129 H HA 0.210 4.976 4.556 0.349 0.000 0.297 129 H C -0.450 174.959 175.328 0.135 0.000 1.023 129 H CA 0.138 56.318 56.048 0.221 0.000 1.321 129 H CB 2.540 32.414 29.762 0.186 0.000 1.455 129 H HN 0.238 8.658 8.280 0.234 0.000 0.539 130 S N -3.303 112.514 115.700 0.194 0.000 2.562 130 S HA 0.280 4.828 4.470 0.129 0.000 0.274 130 S C -2.418 172.211 174.600 0.049 0.000 1.160 130 S CA -0.034 58.224 58.200 0.097 0.000 0.933 130 S CB 2.097 65.306 63.200 0.015 0.000 1.100 130 S HN -0.593 7.802 8.310 0.142 0.000 0.468 131 V N 2.110 122.063 119.914 0.065 0.000 2.841 131 V HA 1.089 5.445 4.120 0.033 -0.216 0.310 131 V C -2.190 173.967 176.094 0.106 0.000 1.090 131 V CA -2.447 59.892 62.300 0.065 0.000 0.930 131 V CB 3.395 35.254 31.823 0.060 0.000 1.014 131 V HN 0.239 8.480 8.190 0.084 0.000 0.425 132 S N 2.653 118.422 115.700 0.115 0.000 2.541 132 S HA 0.309 4.877 4.470 0.164 0.000 0.271 132 S C -2.343 172.353 174.600 0.160 0.000 1.133 132 S CA -1.582 56.700 58.200 0.136 0.000 0.876 132 S CB 3.335 66.590 63.200 0.091 0.000 1.105 132 S HN 0.416 8.783 8.310 0.096 0.000 0.470 133 A N 4.200 127.141 122.820 0.201 0.000 2.288 133 A HA 0.582 5.140 4.320 0.163 -0.140 0.320 133 A C -1.089 176.560 177.584 0.108 0.000 1.217 133 A CA -1.315 50.832 52.037 0.183 0.000 0.840 133 A CB 1.588 20.747 19.000 0.266 0.000 1.179 133 A HN 0.547 8.831 8.150 0.224 0.000 0.504 134 E N 5.545 125.786 120.200 0.069 0.000 2.044 134 E HA 0.279 4.796 4.350 0.047 -0.139 0.282 134 E C -0.261 176.358 176.600 0.031 0.000 1.031 134 E CA -0.722 55.703 56.400 0.042 0.000 0.824 134 E CB 0.874 30.590 29.700 0.026 0.000 1.076 134 E HN 0.323 8.604 8.360 0.065 0.118 0.395 135 G N 3.861 112.675 108.800 0.023 0.000 2.529 135 G HA2 0.508 4.480 3.960 0.020 0.000 0.238 135 G HA3 0.508 4.752 3.960 -0.004 -0.286 0.238 135 G C -2.567 172.334 174.900 0.002 0.000 1.207 135 G CA 0.824 45.930 45.100 0.010 0.000 0.928 135 G HN -0.291 8.016 8.290 0.029 0.000 0.495 136 T N 0.906 115.450 114.554 -0.016 0.000 2.868 136 T HA 0.496 4.844 4.350 -0.003 0.000 0.306 136 T C -1.165 173.515 174.700 -0.033 0.000 1.224 136 T CA -1.333 60.759 62.100 -0.013 0.000 1.012 136 T CB 3.459 72.325 68.868 -0.002 0.000 1.221 136 T HN -0.022 8.202 8.240 -0.027 0.000 0.499 137 V N -0.162 119.740 119.914 -0.020 0.000 2.555 137 V HA -0.075 4.016 4.120 -0.048 0.000 0.286 137 V C -1.285 174.800 176.094 -0.015 0.000 1.044 137 V CA 0.100 62.387 62.300 -0.022 0.000 1.026 137 V CB 0.080 31.905 31.823 0.003 0.000 0.981 137 V HN 0.202 8.389 8.190 -0.005 0.000 0.480 138 V N 6.337 126.242 119.914 -0.015 0.000 2.672 138 V HA 0.092 4.202 4.120 -0.017 0.000 0.242 138 V C 0.134 176.218 176.094 -0.016 0.000 1.059 138 V CA 1.469 63.760 62.300 -0.014 0.000 1.081 138 V CB 0.939 32.753 31.823 -0.015 0.000 0.752 138 V HN 0.691 8.870 8.190 -0.019 0.000 0.472 139 S N 0.513 116.216 115.700 0.004 0.000 2.647 139 S HA 0.117 4.570 4.470 -0.027 0.000 0.300 139 S C -1.766 172.851 174.600 0.028 0.000 1.129 139 S CA -0.874 57.321 58.200 -0.009 0.000 1.029 139 S CB 2.239 65.392 63.200 -0.078 0.000 1.007 139 S HN -0.375 7.955 8.310 0.033 0.000 0.484 140 N N 5.786 124.495 118.700 0.016 0.000 2.520 140 N HA 0.096 4.861 4.740 0.042 0.000 0.273 140 N C 1.383 176.913 175.510 0.035 0.000 1.155 140 N CA 0.054 53.122 53.050 0.029 0.000 0.967 140 N CB 0.666 39.164 38.487 0.018 0.000 1.092 140 N HN 0.629 9.010 8.380 0.001 0.000 0.457 141 L N 5.130 126.385 121.223 0.052 0.000 1.994 141 L HA -0.148 4.236 4.340 0.072 0.000 0.208 141 L C 0.467 177.356 176.870 0.032 0.000 1.071 141 L CA 2.537 57.411 54.840 0.057 0.000 0.745 141 L CB 0.108 42.209 42.059 0.069 0.000 0.892 141 L HN 0.493 8.757 8.230 0.057 0.000 0.431 142 S N -3.688 112.025 115.700 0.021 0.000 2.605 142 S HA 0.119 4.596 4.470 0.012 0.000 0.217 142 S C -0.429 174.175 174.600 0.007 0.000 0.958 142 S CA -0.018 58.188 58.200 0.011 0.000 0.919 142 S CB 0.235 63.438 63.200 0.005 0.000 0.780 142 S HN 0.119 8.442 8.310 0.022 0.000 0.507 143 S N 0.000 115.704 115.700 0.006 0.000 2.498 143 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 143 S CA 0.000 58.200 58.200 0.001 0.000 1.107 143 S CB 0.000 63.201 63.200 0.002 0.000 0.593 143 S HN 0.000 8.119 8.310 0.011 0.198 0.517