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 2ku7_1_A DATA FIRST_RESID 1 DATA SEQUENCE SMMQCGKCDR WVHSKCENLS DEMYEILSNL PESVAYTCVN CTERHVDGGS DATA SEQUENCE GGSGGSGGSA TTKRVLYVGG LAEEVDDKVL HAAFIPFGDI TDIQIPLDYE DATA SEQUENCE TEKHRGFAFV EFELAEDAAA AIDNMNESEL FGRTIRVNLA 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 4.470 4.470 -0.000 0.000 0.327 1 S C 0.000 174.600 174.600 0.000 0.000 1.055 1 S CA 0.000 58.200 58.200 0.000 0.000 1.107 1 S CB 0.000 63.201 63.200 0.001 0.000 0.593 2 M N 3.015 122.616 119.600 0.001 0.000 2.300 2 M HA 0.125 4.606 4.480 0.001 0.000 0.348 2 M C -1.075 175.225 176.300 0.001 0.000 1.151 2 M CA -0.014 55.287 55.300 0.002 0.000 1.046 2 M CB 0.999 33.602 32.600 0.005 0.000 1.647 2 M HN -0.395 7.896 8.290 0.002 0.000 0.451 3 M N 2.414 122.013 119.600 -0.001 0.000 2.363 3 M HA 0.180 4.658 4.480 -0.003 0.000 0.343 3 M C -0.546 175.752 176.300 -0.003 0.000 1.165 3 M CA -0.342 54.956 55.300 -0.004 0.000 1.046 3 M CB 0.940 33.536 32.600 -0.007 0.000 1.648 3 M HN 0.174 8.463 8.290 -0.001 0.000 0.452 4 Q N 0.946 120.744 119.800 -0.005 0.000 2.348 4 Q HA 0.205 4.544 4.340 -0.002 0.000 0.271 4 Q C -1.241 174.751 176.000 -0.013 0.000 1.067 4 Q CA -0.803 54.997 55.803 -0.005 0.000 0.839 4 Q CB 1.798 30.536 28.738 -0.001 0.000 1.354 4 Q HN 0.187 8.454 8.270 -0.005 0.000 0.447 5 C N -0.007 119.282 119.300 -0.018 0.000 2.507 5 C HA 0.237 4.680 4.460 -0.029 0.000 0.319 5 C C 0.770 175.738 174.990 -0.037 0.000 1.208 5 C CA -0.292 58.707 59.018 -0.032 0.000 1.619 5 C CB 1.582 29.295 27.740 -0.045 0.000 2.230 5 C HN 0.458 8.680 8.230 -0.013 0.000 0.492 6 G N 2.959 111.734 108.800 -0.041 0.000 2.615 6 G HA2 0.050 3.991 3.960 -0.032 0.000 0.213 6 G HA3 0.050 3.990 3.960 -0.034 0.000 0.213 6 G C -0.535 174.326 174.900 -0.065 0.000 1.215 6 G CA 0.242 45.317 45.100 -0.041 0.000 0.843 6 G HN 0.362 8.629 8.290 -0.040 0.000 0.571 7 K N 0.622 120.978 120.400 -0.073 0.000 2.201 7 K HA 0.199 4.454 4.320 -0.108 0.000 0.278 7 K C -1.277 175.237 176.600 -0.143 0.000 1.027 7 K CA -0.847 55.380 56.287 -0.100 0.000 0.909 7 K CB 0.636 33.091 32.500 -0.074 0.000 1.062 7 K HN -0.168 8.046 8.250 -0.060 0.000 0.465 8 C N 4.325 123.490 119.300 -0.224 0.000 2.397 8 C HA 0.224 4.557 4.460 -0.211 0.000 0.325 8 C C 0.073 174.868 174.990 -0.325 0.000 1.201 8 C CA -0.619 58.222 59.018 -0.295 0.000 1.377 8 C CB 0.347 27.827 27.740 -0.435 0.000 2.038 8 C HN 0.483 8.569 8.230 -0.241 0.000 0.457 9 D N 4.728 124.997 120.400 -0.219 0.000 2.149 9 D HA 0.007 4.560 4.640 -0.146 0.000 0.201 9 D C -0.351 175.835 176.300 -0.189 0.000 0.972 9 D CA 1.564 55.465 54.000 -0.165 0.000 0.835 9 D CB 0.352 41.094 40.800 -0.097 0.000 0.966 9 D HN 0.453 8.717 8.370 -0.176 0.000 0.476 10 R N -1.576 118.794 120.500 -0.217 0.000 2.807 10 R HA 0.219 4.503 4.340 -0.095 0.000 0.276 10 R C -1.415 174.747 176.300 -0.230 0.000 0.979 10 R CA -0.971 55.039 56.100 -0.150 0.000 0.928 10 R CB 2.037 32.312 30.300 -0.041 0.000 1.191 10 R HN -0.254 7.887 8.270 -0.215 0.000 0.471 11 W N 0.838 122.150 121.300 0.019 0.000 2.390 11 W HA 0.175 4.864 4.660 0.049 0.000 0.312 11 W C 1.273 177.808 176.519 0.025 0.000 1.123 11 W CA -0.597 56.771 57.345 0.039 0.000 1.202 11 W CB 0.608 30.099 29.460 0.052 0.000 1.251 11 W HN 0.237 8.562 8.180 0.242 0.000 0.511 12 V N 2.685 122.750 119.914 0.251 0.000 2.599 12 V HA -0.216 3.937 4.120 0.055 0.000 0.245 12 V C 1.123 177.239 176.094 0.038 0.000 1.046 12 V CA 2.399 64.740 62.300 0.068 0.000 1.065 12 V CB 0.024 31.810 31.823 -0.062 0.000 0.703 12 V HN 0.243 8.620 8.190 0.311 0.000 0.464 13 H N -0.174 118.996 119.070 0.166 0.000 2.353 13 H HA -0.203 4.399 4.556 0.076 0.000 0.300 13 H C 2.430 177.797 175.328 0.065 0.000 1.090 13 H CA 4.181 60.289 56.048 0.100 0.000 1.327 13 H CB -0.486 29.330 29.762 0.091 0.000 1.383 13 H HN 0.208 8.709 8.280 0.368 0.000 0.508 14 S N -2.142 113.677 115.700 0.198 0.000 2.383 14 S HA -0.242 4.342 4.470 0.053 -0.082 0.227 14 S C 1.192 175.837 174.600 0.076 0.000 1.026 14 S CA 3.126 61.380 58.200 0.091 0.000 0.981 14 S CB -0.132 63.098 63.200 0.050 0.000 0.818 14 S HN 0.118 8.597 8.310 0.282 0.000 0.472 15 K N -0.685 119.773 120.400 0.096 0.000 2.097 15 K HA -0.165 4.184 4.320 0.048 0.000 0.205 15 K C 1.934 178.555 176.600 0.034 0.000 1.050 15 K CA 2.435 58.757 56.287 0.058 0.000 0.938 15 K CB 0.205 32.741 32.500 0.060 0.000 0.718 15 K HN -0.578 7.755 8.250 0.139 0.000 0.442 16 C N -3.605 115.714 119.300 0.032 0.000 2.486 16 C HA -0.022 4.443 4.460 0.009 0.000 0.279 16 C C 0.655 175.659 174.990 0.023 0.000 1.302 16 C CA 1.427 60.454 59.018 0.015 0.000 1.720 16 C CB 0.699 28.434 27.740 -0.007 0.000 2.030 16 C HN -0.369 7.887 8.230 0.043 0.000 0.490 17 E N -0.438 119.786 120.200 0.040 0.000 2.212 17 E HA 0.182 4.548 4.350 0.026 0.000 0.268 17 E C -2.189 174.427 176.600 0.027 0.000 0.902 17 E CA -0.651 55.772 56.400 0.037 0.000 0.779 17 E CB 1.886 31.619 29.700 0.055 0.000 1.172 17 E HN -0.049 8.345 8.360 0.057 0.000 0.409 18 N N 0.987 119.696 118.700 0.014 0.000 2.357 18 N HA 0.158 4.895 4.740 -0.005 0.000 0.284 18 N C -1.409 174.102 175.510 0.002 0.000 1.236 18 N CA -0.650 52.399 53.050 -0.002 0.000 0.774 18 N CB 1.151 39.627 38.487 -0.018 0.000 1.534 18 N HN 0.067 8.456 8.380 0.015 0.000 0.478 19 L N 0.306 121.527 121.223 -0.004 0.000 2.331 19 L HA 0.390 4.746 4.340 0.027 0.000 0.275 19 L C -0.257 176.617 176.870 0.005 0.000 1.022 19 L CA -0.258 54.597 54.840 0.025 0.000 0.812 19 L CB 1.861 43.976 42.059 0.093 0.000 1.257 19 L HN 0.109 8.322 8.230 -0.030 0.000 0.435 20 S N 2.081 117.796 115.700 0.024 0.000 2.572 20 S HA -0.034 4.435 4.470 -0.002 0.000 0.279 20 S C 0.710 175.331 174.600 0.035 0.000 1.341 20 S CA -0.661 57.549 58.200 0.017 0.000 1.043 20 S CB 1.142 64.354 63.200 0.020 0.000 0.887 20 S HN 0.060 8.389 8.310 0.032 0.000 0.516 21 D N 5.859 126.267 120.400 0.013 0.000 2.144 21 D HA -0.251 4.406 4.640 0.028 0.000 0.199 21 D C 1.793 178.129 176.300 0.061 0.000 0.984 21 D CA 3.026 57.043 54.000 0.029 0.000 0.834 21 D CB 0.013 40.814 40.800 0.001 0.000 0.955 21 D HN 0.530 8.900 8.370 -0.001 0.000 0.465 22 E N 0.189 120.410 120.200 0.035 0.000 2.047 22 E HA -0.287 4.073 4.350 0.017 0.000 0.191 22 E C 2.154 178.756 176.600 0.003 0.000 0.987 22 E CA 3.131 59.542 56.400 0.019 0.000 0.799 22 E CB -0.017 29.691 29.700 0.014 0.000 0.752 22 E HN -0.485 7.872 8.360 0.026 0.019 0.449 23 M N -2.778 116.829 119.600 0.011 0.000 2.200 23 M HA -0.227 4.200 4.480 -0.089 0.000 0.265 23 M C 2.344 178.629 176.300 -0.025 0.000 1.066 23 M CA 1.985 57.267 55.300 -0.030 0.000 1.127 23 M CB -1.121 31.475 32.600 -0.007 0.000 1.379 23 M HN -0.195 8.111 8.290 0.028 0.000 0.420 24 Y N 1.470 121.729 120.300 -0.069 0.000 2.200 24 Y HA -0.416 4.097 4.550 -0.061 0.000 0.290 24 Y C 2.260 178.122 175.900 -0.063 0.000 1.137 24 Y CA 4.137 62.202 58.100 -0.059 0.000 1.163 24 Y CB 0.279 38.715 38.460 -0.039 0.000 0.988 24 Y HN -0.080 8.306 8.280 0.176 0.000 0.518 25 E N -1.031 119.225 120.200 0.094 0.000 2.072 25 E HA -0.350 4.027 4.350 0.045 0.000 0.190 25 E C 2.601 179.155 176.600 -0.076 0.000 0.982 25 E CA 2.968 59.382 56.400 0.023 0.000 0.803 25 E CB -0.045 29.682 29.700 0.046 0.000 0.755 25 E HN -0.387 8.054 8.360 0.135 0.000 0.453 26 I N -0.511 119.990 120.570 -0.116 0.000 2.233 26 I HA -0.429 3.665 4.170 -0.127 0.000 0.243 26 I C 1.669 177.624 176.117 -0.271 0.000 1.093 26 I CA 3.709 64.898 61.300 -0.186 0.000 1.380 26 I CB 0.099 37.958 38.000 -0.235 0.000 1.067 26 I HN -0.673 7.482 8.210 -0.092 0.000 0.413 27 L N -3.033 117.994 121.223 -0.327 0.000 2.056 27 L HA -0.272 3.855 4.340 -0.355 0.000 0.207 27 L C 2.194 178.950 176.870 -0.190 0.000 1.078 27 L CA 2.991 57.651 54.840 -0.299 0.000 0.749 27 L CB -0.060 41.837 42.059 -0.271 0.000 0.901 27 L HN -0.450 7.604 8.230 -0.293 0.000 0.433 28 S N -0.969 114.573 115.700 -0.264 0.000 2.395 28 S HA -0.140 4.205 4.470 -0.209 0.000 0.225 28 S C 1.076 175.596 174.600 -0.133 0.000 1.027 28 S CA 2.452 60.500 58.200 -0.253 0.000 0.965 28 S CB 0.316 63.236 63.200 -0.467 0.000 0.812 28 S HN -0.209 7.911 8.310 -0.316 0.000 0.482 29 N N 0.096 118.730 118.700 -0.111 0.000 2.314 29 N HA 0.021 4.731 4.740 -0.051 0.000 0.200 29 N C -0.766 174.714 175.510 -0.049 0.000 1.135 29 N CA 0.244 53.257 53.050 -0.062 0.000 0.835 29 N CB 0.454 38.914 38.487 -0.045 0.000 0.989 29 N HN -0.568 7.731 8.380 -0.135 0.000 0.478 30 L N -0.999 120.197 121.223 -0.046 0.000 2.439 30 L HA 0.372 4.693 4.340 -0.031 0.000 0.269 30 L C -2.002 174.853 176.870 -0.025 0.000 1.179 30 L CA -2.845 51.983 54.840 -0.019 0.000 0.828 30 L CB -0.985 41.100 42.059 0.043 0.000 1.106 30 L HN -0.765 7.360 8.230 -0.059 0.070 0.467 31 P HA 0.173 4.552 4.420 -0.067 0.000 0.276 31 P C 0.563 177.781 177.300 -0.138 0.000 1.243 31 P CA -0.596 62.452 63.100 -0.087 0.000 0.768 31 P CB 0.914 32.550 31.700 -0.106 0.000 0.856 32 E N 3.010 123.135 120.200 -0.125 0.000 2.171 32 E HA -0.467 3.831 4.350 -0.087 0.000 0.197 32 E C 1.025 177.290 176.600 -0.558 0.000 0.997 32 E CA 3.258 59.546 56.400 -0.186 0.000 0.810 32 E CB -0.233 29.430 29.700 -0.061 0.000 0.738 32 E HN 0.663 8.974 8.360 -0.082 0.000 0.467 33 S N -3.462 111.990 115.700 -0.415 0.000 2.406 33 S HA -0.112 3.973 4.470 -0.643 0.000 0.224 33 S C 2.033 176.355 174.600 -0.463 0.000 1.030 33 S CA 2.417 60.335 58.200 -0.469 0.000 0.958 33 S CB -0.288 62.763 63.200 -0.250 0.000 0.811 33 S HN -0.214 7.913 8.310 -0.263 0.026 0.489 34 V N 4.238 123.950 119.914 -0.337 0.000 2.667 34 V HA -0.239 3.717 4.120 -0.273 0.000 0.252 34 V C 1.798 177.675 176.094 -0.362 0.000 1.065 34 V CA 2.360 64.483 62.300 -0.295 0.000 1.083 34 V CB -1.103 30.592 31.823 -0.213 0.000 0.692 34 V HN -0.816 7.123 8.190 -0.281 0.082 0.468 35 A N -1.784 120.814 122.820 -0.370 0.000 2.019 35 A HA -0.150 4.063 4.320 -0.178 0.000 0.219 35 A C -1.056 176.264 177.584 -0.441 0.000 1.164 35 A CA 2.322 54.182 52.037 -0.295 0.000 0.644 35 A CB 0.559 19.508 19.000 -0.086 0.000 0.805 35 A HN -0.014 7.882 8.150 -0.381 0.025 0.449 36 Y N -7.277 112.775 120.300 -0.413 0.000 2.399 36 Y HA 0.369 4.715 4.550 -0.341 0.000 0.327 36 Y C -1.902 173.890 175.900 -0.180 0.000 1.111 36 Y CA -1.544 56.337 58.100 -0.366 0.000 1.047 36 Y CB 0.761 38.957 38.460 -0.440 0.000 1.259 36 Y HN -0.828 6.834 8.280 -0.809 0.133 0.434 37 T N 4.053 118.588 114.554 -0.031 0.000 2.841 37 T HA 0.416 4.731 4.350 -0.058 0.000 0.283 37 T C -0.426 174.288 174.700 0.023 0.000 1.000 37 T CA -1.103 60.975 62.100 -0.036 0.000 0.977 37 T CB 1.837 70.662 68.868 -0.073 0.000 0.979 37 T HN 0.149 8.385 8.240 -0.006 0.000 0.446 38 C N 4.015 123.332 119.300 0.029 0.000 2.525 38 C HA 0.142 4.626 4.460 0.040 0.000 0.291 38 C C 0.152 175.152 174.990 0.017 0.000 1.351 38 C CA -0.222 58.816 59.018 0.034 0.000 1.771 38 C CB 0.105 27.872 27.740 0.044 0.000 2.177 38 C HN 0.414 8.654 8.230 0.017 0.000 0.510 39 V N 1.515 121.432 119.914 0.005 0.000 2.513 39 V HA 0.098 4.221 4.120 0.006 0.000 0.299 39 V C -1.384 174.707 176.094 -0.006 0.000 1.035 39 V CA -0.841 61.459 62.300 0.002 0.000 0.889 39 V CB 1.042 32.866 31.823 0.001 0.000 0.988 39 V HN -0.583 7.608 8.190 0.001 0.000 0.440 40 N N 4.670 123.369 118.700 -0.002 0.000 2.438 40 N HA 0.094 4.827 4.740 -0.011 0.000 0.282 40 N C -1.124 174.387 175.510 0.001 0.000 1.037 40 N CA -0.333 52.715 53.050 -0.003 0.000 0.942 40 N CB 1.209 39.698 38.487 0.004 0.000 1.136 40 N HN 0.128 8.510 8.380 0.003 0.000 0.481 41 C N 4.315 123.615 119.300 -0.000 0.000 2.382 41 C HA 0.274 4.736 4.460 0.003 0.000 0.327 41 C C 1.060 176.060 174.990 0.017 0.000 1.250 41 C CA -1.654 57.366 59.018 0.003 0.000 1.707 41 C CB 2.579 30.316 27.740 -0.006 0.000 2.272 41 C HN 0.453 8.680 8.230 -0.005 0.000 0.506 42 T N 4.413 118.977 114.554 0.015 0.000 3.055 42 T HA -0.084 4.289 4.350 0.038 0.000 0.265 42 T C 0.327 175.035 174.700 0.013 0.000 1.111 42 T CA 1.152 63.264 62.100 0.020 0.000 1.118 42 T CB 0.124 68.998 68.868 0.009 0.000 0.909 42 T HN 0.455 8.700 8.240 0.008 0.000 0.501 43 E N 0.129 120.333 120.200 0.006 0.000 2.106 43 E HA -0.223 4.123 4.350 -0.008 0.000 0.192 43 E C 1.002 177.605 176.600 0.006 0.000 0.984 43 E CA 1.556 57.956 56.400 -0.001 0.000 0.806 43 E CB 0.053 29.750 29.700 -0.006 0.000 0.750 43 E HN -0.551 7.766 8.360 0.005 0.046 0.458 44 R N -3.317 117.196 120.500 0.021 0.000 2.075 44 R HA -0.142 4.209 4.340 0.018 0.000 0.232 44 R C 0.644 177.003 176.300 0.098 0.000 1.126 44 R CA 1.653 57.775 56.100 0.037 0.000 0.963 44 R CB 0.650 30.963 30.300 0.021 0.000 0.858 44 R HN -0.383 7.898 8.270 0.018 0.000 0.435 45 H N -1.628 117.430 119.070 -0.021 0.000 2.689 45 H HA 0.167 4.713 4.556 -0.017 0.000 0.346 45 H C -2.457 172.863 175.328 -0.013 0.000 1.037 45 H CA -0.282 55.756 56.048 -0.017 0.000 1.234 45 H CB 2.041 31.793 29.762 -0.016 0.000 1.572 45 H HN -0.444 7.908 8.280 0.120 0.000 0.524 46 V N 4.199 123.905 119.914 -0.346 0.000 2.789 46 V HA 0.163 4.203 4.120 -0.133 0.000 0.311 46 V C -1.422 174.496 176.094 -0.293 0.000 1.073 46 V CA -1.261 60.904 62.300 -0.224 0.000 0.921 46 V CB 3.275 35.026 31.823 -0.121 0.000 1.009 46 V HN 0.100 7.987 8.190 -0.506 0.000 0.426 47 D N 6.528 126.832 120.400 -0.160 0.000 2.256 47 D HA 0.151 4.701 4.640 -0.150 0.000 0.250 47 D C -0.139 176.113 176.300 -0.081 0.000 1.093 47 D CA 0.215 54.147 54.000 -0.113 0.000 0.882 47 D CB 0.914 41.685 40.800 -0.048 0.000 1.185 47 D HN 0.048 8.356 8.370 -0.104 0.000 0.437 48 G N 1.676 110.435 108.800 -0.069 0.000 3.418 48 G HA2 0.179 4.114 3.960 -0.041 0.000 0.179 48 G HA3 0.179 4.107 3.960 -0.053 0.000 0.179 48 G C -0.814 174.068 174.900 -0.031 0.000 1.212 48 G CA 0.209 45.281 45.100 -0.048 0.000 0.935 48 G HN 0.399 8.646 8.290 -0.072 0.000 0.716 49 G N -0.790 107.994 108.800 -0.027 0.000 2.543 49 G HA2 0.226 4.178 3.960 -0.014 0.000 0.290 49 G HA3 0.226 4.177 3.960 -0.015 0.000 0.290 49 G C 0.271 175.164 174.900 -0.012 0.000 1.310 49 G CA -0.828 44.262 45.100 -0.017 0.000 1.025 49 G HN -0.046 8.225 8.290 -0.031 0.000 0.502 50 S N -0.432 115.264 115.700 -0.007 0.000 2.423 50 S HA -0.063 4.407 4.470 0.000 0.000 0.231 50 S C 1.216 175.816 174.600 -0.001 0.000 1.014 50 S CA 0.852 59.051 58.200 -0.002 0.000 0.965 50 S CB 0.401 63.601 63.200 0.000 0.000 0.785 50 S HN 0.058 8.364 8.310 -0.006 0.000 0.495 51 G N 0.038 108.836 108.800 -0.004 0.000 2.543 51 G HA2 0.092 4.052 3.960 -0.000 0.000 0.290 51 G HA3 0.092 4.049 3.960 -0.004 0.000 0.290 51 G C -0.859 174.037 174.900 -0.006 0.000 1.310 51 G CA -1.098 44.000 45.100 -0.003 0.000 1.025 51 G HN -0.533 7.722 8.290 -0.007 0.031 0.502 52 G N -1.401 107.396 108.800 -0.004 0.000 3.620 52 G HA2 -0.045 3.909 3.960 -0.010 0.000 0.112 52 G HA3 -0.045 3.913 3.960 -0.004 0.000 0.112 52 G C 0.804 175.705 174.900 0.001 0.000 2.274 52 G CA 0.306 45.403 45.100 -0.005 0.000 1.052 52 G HN -0.007 8.282 8.290 -0.002 0.000 0.298 53 S N 1.880 117.584 115.700 0.007 0.000 2.382 53 S HA -0.073 4.401 4.470 0.008 0.000 0.228 53 S C 0.384 174.986 174.600 0.004 0.000 1.027 53 S CA 1.386 59.590 58.200 0.008 0.000 0.991 53 S CB 0.344 63.551 63.200 0.012 0.000 0.823 53 S HN 0.142 8.458 8.310 0.010 0.000 0.469 54 G N -1.272 107.530 108.800 0.003 0.000 2.627 54 G HA2 -0.136 3.825 3.960 0.001 0.000 0.214 54 G HA3 -0.136 3.825 3.960 0.001 0.000 0.214 54 G C 0.054 174.955 174.900 0.003 0.000 1.331 54 G CA -0.769 44.332 45.100 0.002 0.000 0.891 54 G HN -0.409 7.866 8.290 0.004 0.017 0.539 55 G N -2.237 106.564 108.800 0.002 0.000 2.408 55 G HA2 -0.114 3.848 3.960 0.002 0.000 0.217 55 G HA3 -0.114 3.847 3.960 0.002 0.000 0.217 55 G C -0.249 174.653 174.900 0.002 0.000 1.150 55 G CA 0.151 45.252 45.100 0.002 0.000 0.776 55 G HN 0.175 8.465 8.290 0.001 0.000 0.542 56 S N -0.841 114.860 115.700 0.002 0.000 2.566 56 S HA 0.106 4.577 4.470 0.002 0.000 0.298 56 S C -0.007 174.594 174.600 0.002 0.000 1.083 56 S CA -0.569 57.633 58.200 0.002 0.000 0.978 56 S CB 1.881 65.082 63.200 0.001 0.000 1.073 56 S HN -0.591 7.720 8.310 0.002 0.000 0.491 57 G N 1.224 110.025 108.800 0.002 0.000 2.660 57 G HA2 -0.266 3.695 3.960 0.002 0.000 0.215 57 G HA3 -0.266 3.695 3.960 0.002 0.000 0.215 57 G C 0.531 175.433 174.900 0.003 0.000 1.345 57 G CA -0.801 44.301 45.100 0.002 0.000 0.877 57 G HN 0.049 8.340 8.290 0.002 0.000 0.549 58 G N -0.001 108.802 108.800 0.004 0.000 3.079 58 G HA2 -0.260 3.705 3.960 0.008 0.000 0.214 58 G HA3 -0.260 3.705 3.960 0.008 0.000 0.214 58 G C -0.287 174.616 174.900 0.004 0.000 1.335 58 G CA 0.095 45.199 45.100 0.006 0.000 0.822 58 G HN 0.146 8.438 8.290 0.003 0.000 0.545 59 S N 2.747 118.449 115.700 0.002 0.000 2.536 59 S HA 0.208 4.677 4.470 -0.001 0.000 0.298 59 S C -1.593 173.007 174.600 -0.001 0.000 1.083 59 S CA -0.218 57.981 58.200 -0.001 0.000 0.995 59 S CB 2.362 65.560 63.200 -0.004 0.000 1.058 59 S HN -0.186 8.053 8.310 0.002 0.071 0.488 60 A N 2.760 125.579 122.820 -0.001 0.000 2.324 60 A HA 0.248 4.569 4.320 0.001 0.000 0.330 60 A C -0.669 176.914 177.584 -0.002 0.000 1.165 60 A CA -0.510 51.528 52.037 0.000 0.000 0.813 60 A CB 1.355 20.357 19.000 0.004 0.000 1.197 60 A HN 0.139 8.288 8.150 -0.001 0.000 0.484 61 T N 0.142 114.696 114.554 -0.001 0.000 3.040 61 T HA 0.181 4.527 4.350 -0.008 0.000 0.266 61 T C 0.505 175.207 174.700 0.004 0.000 1.005 61 T CA -0.521 61.577 62.100 -0.002 0.000 0.906 61 T CB 0.332 69.198 68.868 -0.004 0.000 1.082 61 T HN 0.185 8.426 8.240 0.001 0.000 0.531 62 T N -0.617 113.942 114.554 0.008 0.000 3.023 62 T HA -0.065 4.293 4.350 0.012 0.000 0.266 62 T C 0.466 175.176 174.700 0.018 0.000 1.093 62 T CA 1.213 63.320 62.100 0.012 0.000 1.129 62 T CB 0.054 68.928 68.868 0.010 0.000 0.899 62 T HN -0.369 7.875 8.240 0.006 0.000 0.491 63 K N 2.261 122.672 120.400 0.019 0.000 2.183 63 K HA 0.103 4.441 4.320 0.030 0.000 0.274 63 K C 0.138 176.762 176.600 0.040 0.000 1.009 63 K CA -0.510 55.794 56.287 0.030 0.000 0.888 63 K CB 0.900 33.419 32.500 0.031 0.000 1.078 63 K HN -0.455 7.772 8.250 0.015 0.031 0.459 64 R N 0.648 121.184 120.500 0.060 0.000 2.397 64 R HA 0.116 4.503 4.340 0.078 0.000 0.241 64 R C -1.289 175.097 176.300 0.144 0.000 0.914 64 R CA 0.069 56.226 56.100 0.096 0.000 1.071 64 R CB 0.972 31.335 30.300 0.105 0.000 1.116 64 R HN 0.363 8.666 8.270 0.055 0.000 0.524 65 V N -0.242 119.739 119.914 0.111 0.000 2.427 65 V HA 0.766 5.163 4.120 0.151 -0.186 0.286 65 V C -1.047 175.141 176.094 0.157 0.000 1.034 65 V CA -1.348 61.030 62.300 0.131 0.000 0.893 65 V CB 0.846 32.721 31.823 0.087 0.000 0.982 65 V HN -0.431 7.747 8.190 0.083 0.062 0.452 66 L N 3.278 124.610 121.223 0.181 0.000 2.341 66 L HA 0.823 5.408 4.340 0.170 -0.143 0.267 66 L C -1.620 175.370 176.870 0.200 0.000 1.009 66 L CA -2.076 52.858 54.840 0.157 0.000 0.819 66 L CB 3.026 45.121 42.059 0.061 0.000 1.323 66 L HN 0.970 9.195 8.230 0.172 0.108 0.425 67 Y N 3.040 123.363 120.300 0.037 0.000 2.313 67 Y HA 0.100 4.422 4.550 -0.379 0.000 0.332 67 Y C -2.163 173.601 175.900 -0.227 0.000 1.071 67 Y CA -0.703 57.289 58.100 -0.181 0.000 1.169 67 Y CB 2.235 40.612 38.460 -0.138 0.000 1.192 67 Y HN 1.046 9.356 8.280 0.251 0.120 0.487 68 V N 3.905 123.252 119.914 -0.946 0.000 2.447 68 V HA 0.985 5.131 4.120 -0.387 -0.257 0.292 68 V C -1.794 173.842 176.094 -0.763 0.000 1.021 68 V CA -2.676 59.244 62.300 -0.633 0.000 0.850 68 V CB 2.048 33.621 31.823 -0.417 0.000 1.005 68 V HN 0.633 8.091 8.190 -1.221 0.000 0.426 69 G N 4.378 112.871 108.800 -0.512 0.000 2.571 69 G HA2 0.667 4.522 3.960 -0.175 0.000 0.304 69 G HA3 0.667 4.525 3.960 -0.171 0.000 0.304 69 G C -1.472 173.422 174.900 -0.009 0.000 1.314 69 G CA -1.557 43.407 45.100 -0.227 0.000 0.975 69 G HN 0.190 8.300 8.290 -0.300 0.000 0.485 70 G N 1.326 110.148 108.800 0.036 0.000 2.145 70 G HA2 -0.283 3.705 3.960 0.048 0.000 0.145 70 G HA3 -0.283 3.943 3.960 0.055 -0.234 0.145 70 G C -0.872 174.054 174.900 0.044 0.000 1.017 70 G CA -0.156 44.972 45.100 0.047 0.000 0.682 70 G HN 0.359 8.680 8.290 0.052 0.000 0.504 71 L N -1.760 119.481 121.223 0.031 0.000 2.431 71 L HA 0.304 4.672 4.340 0.046 0.000 0.260 71 L C -0.585 176.265 176.870 -0.034 0.000 1.098 71 L CA -1.319 53.536 54.840 0.025 0.000 0.800 71 L CB 0.760 42.850 42.059 0.052 0.000 1.210 71 L HN -0.296 7.860 8.230 0.026 0.090 0.465 72 A N -1.807 120.937 122.820 -0.127 0.000 2.322 72 A HA 0.133 4.403 4.320 -0.084 0.000 0.269 72 A C 1.255 178.765 177.584 -0.123 0.000 1.094 72 A CA -0.411 51.524 52.037 -0.170 0.000 0.807 72 A CB 0.758 19.569 19.000 -0.315 0.000 1.047 72 A HN 0.099 8.125 8.150 -0.207 0.000 0.487 73 E N 1.690 121.844 120.200 -0.078 0.000 2.204 73 E HA -0.321 4.132 4.350 0.171 0.000 0.195 73 E C 0.404 176.996 176.600 -0.013 0.000 0.990 73 E CA 2.344 58.752 56.400 0.013 0.000 0.821 73 E CB 0.001 29.673 29.700 -0.047 0.000 0.750 73 E HN 0.523 8.832 8.360 -0.084 0.000 0.477 74 E N -3.429 116.702 120.200 -0.114 0.000 2.494 74 E HA -0.106 4.202 4.350 -0.071 0.000 0.193 74 E C -0.310 176.148 176.600 -0.237 0.000 1.074 74 E CA 0.017 56.342 56.400 -0.125 0.000 0.867 74 E CB -0.428 29.247 29.700 -0.042 0.000 0.924 74 E HN -0.014 8.236 8.360 -0.135 0.029 0.502 75 V N -1.929 117.787 119.914 -0.330 0.000 2.509 75 V HA 0.014 3.927 4.120 -0.345 0.000 0.284 75 V C -0.997 174.957 176.094 -0.233 0.000 1.047 75 V CA -0.577 61.514 62.300 -0.348 0.000 0.952 75 V CB 0.980 32.563 31.823 -0.401 0.000 0.988 75 V HN -0.697 7.154 8.190 -0.250 0.189 0.469 76 D N 4.148 124.457 120.400 -0.152 0.000 2.442 76 D HA 0.177 4.708 4.640 -0.181 0.000 0.254 76 D C 0.541 176.779 176.300 -0.104 0.000 1.069 76 D CA -1.374 52.547 54.000 -0.132 0.000 1.017 76 D CB 2.856 43.609 40.800 -0.077 0.000 1.172 76 D HN -0.196 8.109 8.370 -0.109 0.000 0.561 77 D N -0.019 120.324 120.400 -0.096 0.000 2.218 77 D HA -0.283 4.319 4.640 -0.064 0.000 0.204 77 D C 1.625 177.928 176.300 0.005 0.000 0.976 77 D CA 3.474 57.440 54.000 -0.057 0.000 0.853 77 D CB -0.308 40.451 40.800 -0.068 0.000 0.939 77 D HN 0.226 8.532 8.370 -0.107 0.000 0.481 78 K N -1.000 119.395 120.400 -0.008 0.000 2.097 78 K HA -0.240 4.084 4.320 0.006 0.000 0.205 78 K C 2.094 178.744 176.600 0.083 0.000 1.050 78 K CA 2.998 59.298 56.287 0.021 0.000 0.938 78 K CB -0.288 32.211 32.500 -0.002 0.000 0.718 78 K HN -0.062 8.132 8.250 -0.032 0.037 0.442 79 V N 0.160 120.113 119.914 0.067 0.000 2.307 79 V HA -0.365 3.827 4.120 0.120 0.000 0.245 79 V C 2.030 178.211 176.094 0.145 0.000 1.045 79 V CA 3.485 65.847 62.300 0.103 0.000 1.024 79 V CB -0.585 31.281 31.823 0.072 0.000 0.651 79 V HN -0.831 7.283 8.190 0.027 0.092 0.449 80 L N -1.566 119.736 121.223 0.131 0.000 2.093 80 L HA -0.413 4.114 4.340 0.312 0.000 0.208 80 L C 1.820 178.858 176.870 0.280 0.000 1.085 80 L CA 3.014 57.983 54.840 0.215 0.000 0.755 80 L CB -0.176 41.931 42.059 0.080 0.000 0.904 80 L HN -0.496 7.774 8.230 0.068 0.000 0.435 81 H N -0.047 119.077 119.070 0.091 0.000 2.326 81 H HA -0.319 4.258 4.556 0.034 0.000 0.301 81 H C 1.679 177.072 175.328 0.108 0.000 1.081 81 H CA 3.982 60.067 56.048 0.061 0.000 1.334 81 H CB 0.386 30.149 29.762 0.002 0.000 1.385 81 H HN -0.231 8.188 8.280 0.231 0.000 0.504 82 A N -2.529 120.438 122.820 0.244 0.000 2.066 82 A HA -0.196 4.226 4.320 0.170 0.000 0.218 82 A C 0.920 178.572 177.584 0.113 0.000 1.157 82 A CA 2.240 54.374 52.037 0.162 0.000 0.670 82 A CB -0.740 18.335 19.000 0.123 0.000 0.804 82 A HN 0.007 8.304 8.150 0.244 0.000 0.453 83 A N -2.366 120.535 122.820 0.135 0.000 1.975 83 A HA -0.069 4.249 4.320 -0.003 0.000 0.215 83 A C 0.593 178.163 177.584 -0.022 0.000 1.170 83 A CA 1.927 53.979 52.037 0.026 0.000 0.656 83 A CB 0.603 19.605 19.000 0.003 0.000 0.821 83 A HN -0.283 7.831 8.150 0.197 0.154 0.449 84 F N -5.013 115.065 119.950 0.214 0.000 2.695 84 F HA 0.087 5.065 4.527 0.752 0.000 0.303 84 F C 1.279 177.320 175.800 0.402 0.000 1.091 84 F CA 0.849 59.098 58.000 0.415 0.000 1.300 84 F CB 1.061 40.196 39.000 0.225 0.000 1.071 84 F HN -0.718 7.816 8.300 0.391 0.000 0.578 85 I N 3.100 123.825 120.570 0.259 0.000 2.394 85 I HA -0.009 4.348 4.170 0.106 -0.123 0.251 85 I C -0.713 175.485 176.117 0.135 0.000 1.136 85 I CA 2.225 63.607 61.300 0.137 0.000 1.425 85 I CB -1.376 36.665 38.000 0.068 0.000 1.079 85 I HN -0.605 7.557 8.210 0.194 0.165 0.425 86 P HA -0.186 4.172 4.420 -0.103 0.000 0.221 86 P C 0.326 177.499 177.300 -0.211 0.000 1.145 86 P CA 2.143 65.129 63.100 -0.191 0.000 0.795 86 P CB -0.572 30.880 31.700 -0.413 0.000 0.775 87 F N -4.394 115.634 119.950 0.129 0.000 2.335 87 F HA -0.183 4.373 4.527 0.048 0.000 0.296 87 F C -0.108 175.762 175.800 0.117 0.000 1.091 87 F CA 1.224 59.286 58.000 0.102 0.000 1.399 87 F CB 0.763 39.822 39.000 0.098 0.000 1.067 87 F HN -0.846 7.542 8.300 0.216 0.042 0.520 88 G N -5.586 103.471 108.800 0.428 0.000 2.325 88 G HA2 -0.069 4.021 3.960 0.216 0.000 0.295 88 G HA3 -0.069 4.269 3.960 0.361 -0.161 0.295 88 G C -2.790 172.322 174.900 0.353 0.000 1.274 88 G CA -0.450 44.862 45.100 0.354 0.000 0.857 88 G HN -0.859 7.629 8.290 0.492 0.097 0.499 89 D N 0.971 121.535 120.400 0.273 0.000 2.308 89 D HA 0.306 5.001 4.640 0.092 0.000 0.251 89 D C -0.766 175.554 176.300 0.033 0.000 1.127 89 D CA 0.646 54.730 54.000 0.140 0.000 0.876 89 D CB 1.446 42.318 40.800 0.120 0.000 1.176 89 D HN -0.247 8.282 8.370 0.266 0.000 0.446 90 I N 2.022 122.476 120.570 -0.192 0.000 2.493 90 I HA 0.248 4.207 4.170 -0.525 -0.104 0.298 90 I C 0.298 176.377 176.117 -0.062 0.000 0.998 90 I CA -1.036 60.006 61.300 -0.429 0.000 1.137 90 I CB 2.963 40.399 38.000 -0.940 0.000 1.310 90 I HN 0.119 8.251 8.210 -0.130 0.000 0.445 91 T N 5.441 119.962 114.554 -0.055 0.000 2.898 91 T HA 0.045 4.435 4.350 0.067 0.000 0.241 91 T C 0.111 174.850 174.700 0.066 0.000 1.024 91 T CA 0.723 62.844 62.100 0.036 0.000 1.174 91 T CB 0.819 69.697 68.868 0.017 0.000 0.873 91 T HN 0.595 8.744 8.240 -0.151 0.000 0.422 92 D N 0.384 120.798 120.400 0.023 0.000 2.661 92 D HA 0.258 4.928 4.640 0.051 0.000 0.228 92 D C -2.301 174.004 176.300 0.008 0.000 1.210 92 D CA -0.707 53.310 54.000 0.028 0.000 0.826 92 D CB 3.935 44.741 40.800 0.009 0.000 1.542 92 D HN -0.380 7.978 8.370 -0.021 0.000 0.447 93 I N 0.222 120.800 120.570 0.014 0.000 2.406 93 I HA 0.392 4.546 4.170 -0.027 0.000 0.290 93 I C -0.655 175.448 176.117 -0.022 0.000 0.999 93 I CA -2.549 58.743 61.300 -0.013 0.000 1.124 93 I CB 0.757 38.752 38.000 -0.008 0.000 1.289 93 I HN 0.263 8.482 8.210 0.015 0.000 0.441 94 Q N 6.369 126.167 119.800 -0.002 0.000 2.333 94 Q HA 0.374 4.695 4.340 -0.032 0.000 0.267 94 Q C -1.544 174.450 176.000 -0.010 0.000 1.012 94 Q CA -1.265 54.538 55.803 0.000 0.000 0.824 94 Q CB 3.232 31.989 28.738 0.032 0.000 1.290 94 Q HN -0.043 8.240 8.270 0.022 0.000 0.449 95 I N 4.637 125.159 120.570 -0.079 0.000 2.466 95 I HA 0.363 4.458 4.170 -0.126 0.000 0.279 95 I C -2.198 173.842 176.117 -0.129 0.000 1.033 95 I CA -3.312 57.899 61.300 -0.148 0.000 1.123 95 I CB 1.739 39.560 38.000 -0.299 0.000 1.237 95 I HN 0.444 8.603 8.210 -0.086 0.000 0.460 96 P HA -0.039 4.335 4.420 -0.076 0.000 0.257 96 P C -1.543 175.668 177.300 -0.149 0.000 1.227 96 P CA 0.094 63.143 63.100 -0.085 0.000 0.981 96 P CB -0.663 31.045 31.700 0.014 0.000 1.044 97 L N 5.415 126.531 121.223 -0.178 0.000 2.322 97 L HA 0.182 4.423 4.340 -0.165 0.000 0.281 97 L C -0.725 175.985 176.870 -0.267 0.000 1.014 97 L CA -1.082 53.638 54.840 -0.201 0.000 0.815 97 L CB 2.766 44.702 42.059 -0.205 0.000 1.247 97 L HN -0.272 7.846 8.230 -0.187 0.000 0.421 98 D N 4.663 124.946 120.400 -0.195 0.000 2.255 98 D HA 0.176 4.689 4.640 -0.211 0.000 0.249 98 D C 0.667 176.863 176.300 -0.174 0.000 1.078 98 D CA -0.337 53.561 54.000 -0.170 0.000 0.896 98 D CB 1.443 42.208 40.800 -0.059 0.000 1.194 98 D HN 0.443 8.725 8.370 -0.147 0.000 0.429 99 Y N 1.820 122.102 120.300 -0.029 0.000 2.274 99 Y HA -0.289 4.241 4.550 -0.033 0.000 0.290 99 Y C 1.617 177.504 175.900 -0.022 0.000 1.145 99 Y CA 2.800 60.883 58.100 -0.029 0.000 1.203 99 Y CB -0.209 38.233 38.460 -0.030 0.000 0.984 99 Y HN 0.099 8.358 8.280 -0.034 0.000 0.533 100 E N -0.463 119.814 120.200 0.128 0.000 2.046 100 E HA -0.310 4.083 4.350 0.072 0.000 0.190 100 E C 1.016 177.634 176.600 0.030 0.000 0.982 100 E CA 2.573 59.014 56.400 0.068 0.000 0.800 100 E CB -0.310 29.423 29.700 0.054 0.000 0.756 100 E HN -0.015 8.403 8.360 0.133 0.022 0.449 101 T N -5.831 108.727 114.554 0.007 0.000 3.044 101 T HA -0.105 4.242 4.350 -0.006 0.000 0.255 101 T C 0.203 174.888 174.700 -0.026 0.000 1.073 101 T CA -0.160 61.932 62.100 -0.013 0.000 1.125 101 T CB 0.215 69.068 68.868 -0.026 0.000 0.908 101 T HN -0.656 7.587 8.240 0.004 0.000 0.480 102 E N -2.422 117.752 120.200 -0.043 0.000 2.494 102 E HA -0.447 3.944 4.350 -0.098 -0.099 0.249 102 E C -1.537 175.027 176.600 -0.061 0.000 1.184 102 E CA 1.350 57.712 56.400 -0.062 0.000 0.727 102 E CB -2.216 27.462 29.700 -0.036 0.000 1.281 102 E HN 0.037 8.264 8.360 -0.045 0.106 0.405 103 K N -2.085 118.278 120.400 -0.062 0.000 2.208 103 K HA 0.215 4.511 4.320 -0.040 0.000 0.247 103 K C -1.606 174.963 176.600 -0.052 0.000 0.953 103 K CA -1.230 55.025 56.287 -0.052 0.000 0.837 103 K CB 2.125 34.593 32.500 -0.055 0.000 1.131 103 K HN -1.009 7.170 8.250 -0.067 0.031 0.431 104 H N 1.884 120.854 119.070 -0.167 0.000 2.463 104 H HA 0.178 4.565 4.556 -0.281 0.000 0.332 104 H C -0.032 175.160 175.328 -0.226 0.000 1.127 104 H CA -0.994 54.916 56.048 -0.231 0.000 1.238 104 H CB 1.484 31.113 29.762 -0.222 0.000 1.478 104 H HN 0.208 8.501 8.280 0.022 0.000 0.499 105 R N 5.176 125.255 120.500 -0.702 0.000 2.334 105 R HA 0.093 4.220 4.340 -0.356 0.000 0.216 105 R C -0.498 175.435 176.300 -0.611 0.000 0.905 105 R CA -0.613 55.161 56.100 -0.544 0.000 1.064 105 R CB 0.974 31.083 30.300 -0.318 0.000 1.046 105 R HN 0.297 8.143 8.270 -0.706 0.000 0.508 106 G N -1.967 105.991 108.800 -1.404 0.000 2.130 106 G HA2 -0.237 3.417 3.960 -0.634 0.000 0.216 106 G HA3 -0.237 3.561 3.960 -0.315 -0.027 0.216 106 G C -2.031 172.770 174.900 -0.165 0.000 0.999 106 G CA -0.023 44.673 45.100 -0.674 0.000 0.686 106 G HN -0.424 5.949 8.290 -3.102 0.056 0.515 107 F N -4.612 115.233 119.950 -0.175 0.000 2.619 107 F HA 0.893 5.410 4.527 -0.197 -0.109 0.308 107 F C -2.514 173.261 175.800 -0.042 0.000 1.097 107 F CA -3.167 54.757 58.000 -0.126 0.000 0.953 107 F CB 2.543 41.447 39.000 -0.161 0.000 1.287 107 F HN -0.759 7.119 8.300 -0.704 0.000 0.446 108 A N -0.196 122.524 122.820 -0.167 0.000 2.581 108 A HA 0.352 4.651 4.320 -0.036 0.000 0.290 108 A C -3.123 174.192 177.584 -0.448 0.000 1.119 108 A CA -0.215 51.709 52.037 -0.188 0.000 0.670 108 A CB 3.471 22.386 19.000 -0.142 0.000 1.280 108 A HN 0.964 8.911 8.150 -0.337 0.000 0.425 109 F N -2.991 116.907 119.950 -0.088 0.000 2.538 109 F HA 0.743 5.295 4.527 -0.131 -0.104 0.325 109 F C -1.273 174.447 175.800 -0.134 0.000 1.066 109 F CA -0.875 57.073 58.000 -0.087 0.000 0.946 109 F CB 4.515 43.522 39.000 0.011 0.000 1.199 109 F HN -0.248 8.191 8.300 0.231 0.000 0.473 110 V N -0.545 119.375 119.914 0.011 0.000 2.555 110 V HA 0.398 4.444 4.120 -0.123 0.000 0.302 110 V C -2.234 173.837 176.094 -0.038 0.000 1.038 110 V CA -2.309 59.917 62.300 -0.123 0.000 0.887 110 V CB 3.609 35.215 31.823 -0.362 0.000 0.991 110 V HN 0.956 9.069 8.190 0.053 0.109 0.434 111 E N 8.281 128.420 120.200 -0.102 0.000 2.133 111 E HA 0.304 4.686 4.350 0.053 0.000 0.274 111 E C -1.734 174.784 176.600 -0.138 0.000 0.930 111 E CA -1.652 54.725 56.400 -0.037 0.000 0.770 111 E CB 2.559 32.250 29.700 -0.014 0.000 1.104 111 E HN -0.055 8.217 8.360 -0.147 0.000 0.403 112 F N 6.575 126.521 119.950 -0.007 0.000 2.436 112 F HA 0.266 4.897 4.527 -0.004 -0.107 0.340 112 F C -0.429 175.380 175.800 0.016 0.000 1.113 112 F CA -0.084 57.916 58.000 0.000 0.000 1.022 112 F CB 2.207 41.206 39.000 -0.001 0.000 1.128 112 F HN 0.707 9.157 8.300 0.251 0.000 0.466 113 E N 3.246 123.561 120.200 0.191 0.000 2.150 113 E HA -0.229 4.180 4.350 0.097 0.000 0.193 113 E C -0.262 176.420 176.600 0.136 0.000 0.985 113 E CA 2.402 58.880 56.400 0.130 0.000 0.814 113 E CB 0.663 30.423 29.700 0.101 0.000 0.752 113 E HN -0.038 8.418 8.360 0.161 0.000 0.466 114 L N -1.945 119.386 121.223 0.181 0.000 2.317 114 L HA 0.181 4.572 4.340 0.085 0.000 0.281 114 L C -0.112 176.805 176.870 0.079 0.000 1.024 114 L CA -0.972 53.936 54.840 0.113 0.000 0.810 114 L CB 1.319 43.437 42.059 0.098 0.000 1.240 114 L HN -0.714 7.662 8.230 0.273 0.017 0.427 115 A N 3.880 126.724 122.820 0.041 0.000 2.014 115 A HA -0.212 4.116 4.320 0.013 0.000 0.218 115 A C 1.462 179.024 177.584 -0.037 0.000 1.163 115 A CA 2.870 54.911 52.037 0.008 0.000 0.652 115 A CB -0.705 18.303 19.000 0.014 0.000 0.808 115 A HN 0.671 8.847 8.150 0.043 0.000 0.449 116 E N -2.987 117.197 120.200 -0.026 0.000 2.072 116 E HA -0.344 3.984 4.350 -0.037 0.000 0.191 116 E C 1.375 177.925 176.600 -0.083 0.000 0.985 116 E CA 2.547 58.924 56.400 -0.037 0.000 0.801 116 E CB -0.931 28.764 29.700 -0.009 0.000 0.750 116 E HN 0.489 8.822 8.360 -0.002 0.026 0.452 117 D N -0.804 119.528 120.400 -0.113 0.000 2.178 117 D HA -0.214 4.363 4.640 -0.106 0.000 0.202 117 D C 1.704 177.676 176.300 -0.547 0.000 0.974 117 D CA 2.816 56.685 54.000 -0.218 0.000 0.841 117 D CB -0.696 40.028 40.800 -0.127 0.000 0.953 117 D HN 0.134 8.466 8.370 -0.062 0.000 0.478 118 A N 0.052 122.536 122.820 -0.560 0.000 1.877 118 A HA -0.348 3.329 4.320 -1.071 0.000 0.216 118 A C 1.517 178.906 177.584 -0.324 0.000 1.186 118 A CA 3.089 54.779 52.037 -0.577 0.000 0.620 118 A CB -0.661 18.205 19.000 -0.224 0.000 0.822 118 A HN -0.654 7.183 8.150 -0.333 0.113 0.443 119 A N -2.947 119.758 122.820 -0.192 0.000 2.015 119 A HA -0.323 3.937 4.320 -0.100 0.000 0.219 119 A C 1.440 178.954 177.584 -0.117 0.000 1.163 119 A CA 2.550 54.517 52.037 -0.117 0.000 0.646 119 A CB -0.503 18.456 19.000 -0.068 0.000 0.806 119 A HN -0.525 7.523 8.150 -0.169 0.000 0.448 120 A N -1.461 121.277 122.820 -0.137 0.000 1.897 120 A HA -0.095 4.605 4.320 -0.026 -0.396 0.215 120 A C 1.714 179.219 177.584 -0.132 0.000 1.181 120 A CA 2.252 54.248 52.037 -0.068 0.000 0.620 120 A CB -0.431 18.571 19.000 0.003 0.000 0.821 120 A HN -0.523 7.391 8.150 -0.173 0.131 0.443 121 A N -1.912 120.696 122.820 -0.353 0.000 1.933 121 A HA -0.307 3.285 4.320 -1.213 0.000 0.218 121 A C 1.959 179.343 177.584 -0.334 0.000 1.175 121 A CA 2.929 54.576 52.037 -0.649 0.000 0.628 121 A CB -0.490 18.131 19.000 -0.632 0.000 0.814 121 A HN -0.051 7.860 8.150 -0.397 0.000 0.444 122 I N -3.957 116.497 120.570 -0.193 0.000 2.439 122 I HA -0.428 3.702 4.170 -0.067 0.000 0.251 122 I C 0.733 176.815 176.117 -0.058 0.000 1.139 122 I CA 3.493 64.738 61.300 -0.092 0.000 1.438 122 I CB 0.231 38.193 38.000 -0.064 0.000 1.085 122 I HN -0.591 7.491 8.210 -0.213 0.000 0.427 123 D N -2.972 117.395 120.400 -0.055 0.000 2.323 123 D HA -0.155 4.478 4.640 -0.011 0.000 0.209 123 D C 1.169 177.474 176.300 0.009 0.000 0.973 123 D CA 2.009 55.999 54.000 -0.016 0.000 0.874 123 D CB -0.130 40.665 40.800 -0.008 0.000 0.930 123 D HN -0.521 7.802 8.370 -0.078 0.000 0.521 124 N N -1.227 117.478 118.700 0.009 0.000 2.499 124 N HA 0.074 4.864 4.740 0.084 0.000 0.182 124 N C 0.428 175.980 175.510 0.071 0.000 1.034 124 N CA 1.450 54.552 53.050 0.085 0.000 0.882 124 N CB 1.615 40.258 38.487 0.260 0.000 1.125 124 N HN -0.634 7.573 8.380 -0.049 0.144 0.436 125 M N -0.763 118.839 119.600 0.004 0.000 3.075 125 M HA 0.138 4.649 4.480 0.052 0.000 0.340 125 M C -0.704 175.620 176.300 0.040 0.000 1.329 125 M CA -0.636 54.682 55.300 0.030 0.000 0.778 125 M CB 0.630 33.242 32.600 0.020 0.000 1.389 125 M HN -0.304 7.937 8.290 -0.081 0.000 0.499 126 N N 1.975 120.689 118.700 0.024 0.000 2.166 126 N HA -0.280 4.481 4.740 0.034 0.000 0.186 126 N C -0.980 174.553 175.510 0.038 0.000 1.019 126 N CA 2.534 55.600 53.050 0.026 0.000 0.856 126 N CB 0.881 39.371 38.487 0.005 0.000 0.993 126 N HN 0.036 8.425 8.380 0.015 0.000 0.426 127 E N -2.836 117.384 120.200 0.034 0.000 3.117 127 E HA 0.658 5.335 4.350 0.044 -0.301 0.262 127 E C -1.507 175.115 176.600 0.037 0.000 1.202 127 E CA -1.216 55.204 56.400 0.034 0.000 0.853 127 E CB 1.281 30.991 29.700 0.018 0.000 1.426 127 E HN -0.091 8.287 8.360 0.030 0.000 0.387 128 S N 1.209 116.937 115.700 0.047 0.000 2.634 128 S HA 0.302 4.793 4.470 0.035 0.000 0.296 128 S C -1.646 172.982 174.600 0.046 0.000 1.104 128 S CA -1.518 56.707 58.200 0.042 0.000 0.920 128 S CB 2.545 65.770 63.200 0.040 0.000 1.111 128 S HN -0.302 8.044 8.310 0.058 0.000 0.493 129 E N 2.063 122.285 120.200 0.038 0.000 2.130 129 E HA 0.380 4.961 4.350 0.054 -0.198 0.284 129 E C -0.907 175.721 176.600 0.048 0.000 1.018 129 E CA -0.579 55.848 56.400 0.044 0.000 0.817 129 E CB 1.159 30.878 29.700 0.032 0.000 1.078 129 E HN 0.203 8.581 8.360 0.031 0.000 0.396 130 L N 7.176 128.446 121.223 0.079 0.000 2.385 130 L HA 0.402 4.786 4.340 0.072 0.000 0.273 130 L C -0.490 176.508 176.870 0.214 0.000 0.990 130 L CA -0.384 54.521 54.840 0.109 0.000 0.821 130 L CB 2.448 44.568 42.059 0.102 0.000 1.279 130 L HN 0.919 9.203 8.230 0.089 0.000 0.412 131 F N 5.330 125.286 119.950 0.011 0.000 3.006 131 F HA -0.430 4.103 4.527 0.010 0.000 0.289 131 F C -0.501 175.308 175.800 0.014 0.000 0.772 131 F CA 0.744 58.753 58.000 0.015 0.000 1.162 131 F CB -0.804 38.212 39.000 0.027 0.000 1.382 131 F HN 0.909 9.284 8.300 0.124 0.000 0.406 132 G N -4.208 104.655 108.800 0.104 0.000 2.159 132 G HA2 -0.280 3.834 3.960 0.030 0.000 0.227 132 G HA3 -0.280 3.718 3.960 0.064 0.000 0.227 132 G C -1.218 173.737 174.900 0.090 0.000 0.986 132 G CA -0.426 44.716 45.100 0.070 0.000 0.651 132 G HN 0.248 8.525 8.290 0.085 0.064 0.523 133 R N -1.100 119.469 120.500 0.115 0.000 2.854 133 R HA 0.370 4.752 4.340 0.070 0.000 0.271 133 R C -1.493 174.853 176.300 0.077 0.000 0.994 133 R CA -2.202 53.952 56.100 0.089 0.000 0.945 133 R CB 3.140 33.496 30.300 0.094 0.000 1.194 133 R HN -0.175 8.010 8.270 0.148 0.174 0.476 134 T N 3.234 117.824 114.554 0.060 0.000 2.832 134 T HA 0.254 4.782 4.350 0.055 -0.145 0.296 134 T C -0.126 174.612 174.700 0.063 0.000 0.968 134 T CA 0.745 62.878 62.100 0.055 0.000 1.107 134 T CB 0.241 69.135 68.868 0.043 0.000 0.916 134 T HN 0.224 8.497 8.240 0.054 0.000 0.517 135 I N 0.902 121.515 120.570 0.070 0.000 2.740 135 I HA 1.151 5.611 4.170 0.069 -0.248 0.303 135 I C -1.909 174.256 176.117 0.080 0.000 1.044 135 I CA -2.961 58.386 61.300 0.080 0.000 1.064 135 I CB 3.913 41.982 38.000 0.115 0.000 1.249 135 I HN 0.849 9.099 8.210 0.067 0.000 0.433 136 R N 0.725 121.277 120.500 0.086 0.000 2.561 136 R HA 1.142 5.867 4.340 0.080 -0.337 0.297 136 R C -0.914 175.462 176.300 0.126 0.000 0.969 136 R CA -2.213 53.952 56.100 0.107 0.000 0.879 136 R CB 3.204 33.588 30.300 0.139 0.000 1.178 136 R HN 0.481 8.791 8.270 0.068 0.000 0.445 137 V N 1.101 121.078 119.914 0.106 0.000 2.638 137 V HA 1.148 5.630 4.120 0.113 -0.294 0.306 137 V C -1.839 174.303 176.094 0.080 0.000 1.052 137 V CA -3.206 59.147 62.300 0.089 0.000 0.885 137 V CB 3.070 34.922 31.823 0.048 0.000 0.999 137 V HN 0.284 8.665 8.190 0.079 -0.143 0.424 138 N N 4.417 123.185 118.700 0.113 0.000 2.934 138 N HA 0.160 4.919 4.740 0.031 0.000 0.253 138 N C -2.171 173.394 175.510 0.091 0.000 1.466 138 N CA -1.488 51.603 53.050 0.068 0.000 0.858 138 N CB 2.569 41.074 38.487 0.030 0.000 1.459 138 N HN -0.095 8.389 8.380 0.173 0.000 0.532 139 L N -0.908 120.349 121.223 0.057 0.000 2.410 139 L HA 0.004 4.497 4.340 0.075 -0.109 0.273 139 L C 0.477 177.410 176.870 0.104 0.000 1.152 139 L CA 1.008 55.888 54.840 0.067 0.000 0.855 139 L CB -0.254 41.825 42.059 0.032 0.000 1.129 139 L HN 0.419 8.667 8.230 0.029 0.000 0.463 140 A N 0.000 122.908 122.820 0.146 0.000 2.254 140 A HA 0.000 4.437 4.320 0.195 0.000 0.244 140 A CA 0.000 52.138 52.037 0.168 0.000 0.836 140 A CB 0.000 19.169 19.000 0.281 0.000 0.831 140 A HN 0.000 8.132 8.150 0.139 0.101 0.486