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 1wyq_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGAKD ALLLWCQMKT AGYPNVNVHN FTTSWRDGLA FNAIVHKHRP DATA SEQUENCE DLLDFESLKK CNAHYNLQNA FNLAEKELGL TKLLDPEDVN VDQPDEKSII DATA SEQUENCE TYVATYYHYF SKMKALAVEG KSGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N 0.945 116.646 115.700 0.002 0.000 2.583 2 S HA 0.565 5.038 4.470 0.006 0.000 0.294 2 S C -0.857 173.744 174.600 0.002 0.000 1.121 2 S CA -0.694 57.508 58.200 0.003 0.000 0.910 2 S CB 0.721 63.923 63.200 0.003 0.000 1.102 2 S HN 0.643 8.953 8.310 -0.000 0.000 0.451 3 S N 5.304 121.007 115.700 0.004 0.000 2.599 3 S HA 0.394 4.865 4.470 0.001 0.000 0.287 3 S C 0.110 174.714 174.600 0.006 0.000 1.105 3 S CA -0.266 57.936 58.200 0.003 0.000 0.899 3 S CB 1.352 64.554 63.200 0.003 0.000 1.100 3 S HN 0.311 8.625 8.310 0.006 0.000 0.482 4 G N 2.962 111.765 108.800 0.005 0.000 2.578 4 G HA2 -0.152 3.812 3.960 0.007 0.000 0.275 4 G HA3 -0.152 3.814 3.960 0.009 0.000 0.275 4 G C -1.132 173.774 174.900 0.010 0.000 1.271 4 G CA 0.041 45.146 45.100 0.008 0.000 0.941 4 G HN 0.288 8.580 8.290 0.003 0.000 0.564 5 S N -0.100 115.609 115.700 0.015 0.000 2.774 5 S HA 0.053 4.535 4.470 0.019 0.000 0.297 5 S C -1.092 173.523 174.600 0.026 0.000 1.143 5 S CA -0.640 57.572 58.200 0.020 0.000 1.090 5 S CB 0.588 63.801 63.200 0.022 0.000 1.019 5 S HN -0.062 8.257 8.310 0.015 0.000 0.482 6 S N 5.397 121.114 115.700 0.028 0.000 2.600 6 S HA 0.210 4.699 4.470 0.032 0.000 0.300 6 S C -0.641 173.985 174.600 0.043 0.000 1.087 6 S CA 0.120 58.339 58.200 0.032 0.000 0.965 6 S CB 0.775 63.991 63.200 0.027 0.000 1.089 6 S HN 0.100 8.426 8.310 0.027 0.000 0.496 7 G N 0.512 109.340 108.800 0.047 0.000 2.317 7 G HA2 -0.029 3.965 3.960 0.057 0.000 0.445 7 G HA3 -0.029 3.975 3.960 0.074 0.000 0.445 7 G C -1.300 173.637 174.900 0.062 0.000 1.486 7 G CA -0.535 44.602 45.100 0.061 0.000 0.991 7 G HN -0.146 8.169 8.290 0.040 0.000 0.660 8 A N -1.016 121.843 122.820 0.066 0.000 1.942 8 A HA 0.195 4.543 4.320 0.047 0.000 0.209 8 A C 1.016 178.642 177.584 0.071 0.000 1.214 8 A CA 0.864 52.934 52.037 0.055 0.000 0.686 8 A CB 0.522 19.546 19.000 0.039 0.000 0.871 8 A HN 0.121 8.314 8.150 0.071 0.000 0.460 9 K N -0.977 119.487 120.400 0.106 0.000 3.226 9 K HA 0.066 4.439 4.320 0.087 0.000 0.268 9 K C -0.839 175.923 176.600 0.270 0.000 1.217 9 K CA -0.101 56.281 56.287 0.159 0.000 1.242 9 K CB -1.471 31.125 32.500 0.161 0.000 1.389 9 K HN 0.174 8.491 8.250 0.111 0.000 0.406 10 D N 2.165 122.665 120.400 0.166 0.000 2.290 10 D HA -0.129 4.618 4.640 0.179 0.000 0.224 10 D C 0.686 177.066 176.300 0.133 0.000 0.967 10 D CA 2.076 56.165 54.000 0.149 0.000 0.893 10 D CB 0.905 41.762 40.800 0.095 0.000 1.037 10 D HN -0.347 7.984 8.370 0.116 0.108 0.477 11 A N 0.186 123.053 122.820 0.079 0.000 1.915 11 A HA -0.322 4.022 4.320 0.040 0.000 0.220 11 A C 2.104 179.704 177.584 0.027 0.000 1.198 11 A CA 3.308 55.361 52.037 0.026 0.000 0.647 11 A CB -0.911 18.067 19.000 -0.037 0.000 0.825 11 A HN 0.138 8.329 8.150 0.067 0.000 0.456 12 L N -3.141 118.121 121.223 0.065 0.000 2.023 12 L HA -0.181 4.147 4.340 -0.020 0.000 0.205 12 L C 1.370 178.488 176.870 0.413 0.000 1.073 12 L CA 2.507 57.441 54.840 0.156 0.000 0.745 12 L CB -0.048 42.102 42.059 0.152 0.000 0.900 12 L HN -0.505 7.768 8.230 0.079 0.004 0.435 13 L N -1.335 120.188 121.223 0.499 0.000 2.051 13 L HA -0.397 4.141 4.340 0.330 0.000 0.214 13 L C 1.749 178.733 176.870 0.190 0.000 1.076 13 L CA 3.091 58.123 54.840 0.319 0.000 0.758 13 L CB -0.464 41.675 42.059 0.133 0.000 0.890 13 L HN -0.785 7.752 8.230 0.512 0.000 0.433 14 L N -1.803 119.529 121.223 0.180 0.000 2.093 14 L HA -0.130 4.476 4.340 0.083 -0.216 0.208 14 L C 1.543 178.519 176.870 0.177 0.000 1.085 14 L CA 3.176 58.096 54.840 0.134 0.000 0.755 14 L CB -0.531 41.596 42.059 0.112 0.000 0.904 14 L HN 0.378 8.714 8.230 0.188 0.006 0.435 15 W N -0.144 121.189 121.300 0.055 0.000 2.333 15 W HA -0.401 4.299 4.660 0.067 0.000 0.316 15 W C 1.561 178.159 176.519 0.131 0.000 1.215 15 W CA 4.521 61.913 57.345 0.079 0.000 1.278 15 W CB -0.275 29.208 29.460 0.039 0.000 1.154 15 W HN -0.774 7.529 8.180 0.367 0.098 0.486 16 C N -2.805 116.682 119.300 0.313 0.000 2.422 16 C HA -0.567 3.876 4.460 -0.028 0.000 0.279 16 C C 2.592 177.553 174.990 -0.048 0.000 1.305 16 C CA 4.362 63.465 59.018 0.141 0.000 1.757 16 C CB -0.328 27.663 27.740 0.419 0.000 1.962 16 C HN 0.006 8.558 8.230 0.536 0.000 0.499 17 Q N 0.794 120.583 119.800 -0.019 0.000 2.084 17 Q HA -0.299 3.973 4.340 -0.113 0.000 0.202 17 Q C 2.677 178.621 176.000 -0.093 0.000 0.978 17 Q CA 2.928 58.690 55.803 -0.068 0.000 0.844 17 Q CB 0.014 28.738 28.738 -0.024 0.000 0.898 17 Q HN -0.363 7.846 8.270 0.063 0.099 0.426 18 M N -0.531 119.011 119.600 -0.097 0.000 2.086 18 M HA -0.428 3.997 4.480 -0.092 0.000 0.261 18 M C 2.203 178.389 176.300 -0.190 0.000 1.067 18 M CA 3.994 59.219 55.300 -0.124 0.000 1.116 18 M CB -0.072 32.464 32.600 -0.107 0.000 1.348 18 M HN 0.169 8.421 8.290 -0.065 0.000 0.407 19 K N -2.234 117.996 120.400 -0.284 0.000 1.984 19 K HA -0.226 3.920 4.320 -0.290 0.000 0.209 19 K C 2.941 179.427 176.600 -0.191 0.000 1.046 19 K CA 2.374 58.479 56.287 -0.304 0.000 0.934 19 K CB -0.542 31.680 32.500 -0.463 0.000 0.717 19 K HN -0.392 7.650 8.250 -0.346 0.000 0.438 20 T N -0.789 113.684 114.554 -0.135 0.000 2.778 20 T HA -0.377 4.053 4.350 0.134 0.000 0.269 20 T C 1.690 176.364 174.700 -0.043 0.000 1.050 20 T CA 3.056 65.137 62.100 -0.031 0.000 1.137 20 T CB -1.052 67.731 68.868 -0.142 0.000 0.860 20 T HN 0.128 8.161 8.240 -0.173 0.103 0.468 21 A N 1.576 124.322 122.820 -0.122 0.000 1.940 21 A HA -0.380 3.882 4.320 -0.096 0.000 0.221 21 A C 1.404 178.872 177.584 -0.192 0.000 1.190 21 A CA 2.851 54.811 52.037 -0.128 0.000 0.647 21 A CB -1.036 17.892 19.000 -0.120 0.000 0.821 21 A HN -0.206 7.748 8.150 -0.135 0.115 0.457 22 G N -1.494 107.105 108.800 -0.335 0.000 2.547 22 G HA2 -0.257 3.469 3.960 -0.390 0.000 0.221 22 G HA3 -0.257 3.203 3.960 -0.834 0.000 0.221 22 G C 0.294 174.840 174.900 -0.590 0.000 1.140 22 G CA 1.411 46.175 45.100 -0.560 0.000 0.760 22 G HN -0.468 7.626 8.290 -0.309 0.011 0.583 23 Y N -0.912 119.257 120.300 -0.218 0.000 2.323 23 Y HA 0.260 4.709 4.550 -0.169 0.000 0.331 23 Y C -1.682 174.135 175.900 -0.138 0.000 1.092 23 Y CA -4.015 53.961 58.100 -0.207 0.000 1.150 23 Y CB 0.054 38.303 38.460 -0.352 0.000 1.200 23 Y HN -0.416 7.557 8.280 -0.332 0.108 0.472 24 P HA -0.121 4.295 4.420 -0.007 0.000 0.215 24 P C -0.205 177.106 177.300 0.018 0.000 1.157 24 P CA 1.435 64.546 63.100 0.017 0.000 0.859 24 P CB 0.836 32.546 31.700 0.016 0.000 0.786 25 N N -1.471 117.259 118.700 0.050 0.000 2.104 25 N HA -0.191 4.551 4.740 0.002 0.000 0.190 25 N C -0.276 175.219 175.510 -0.025 0.000 1.024 25 N CA 1.257 54.323 53.050 0.026 0.000 0.853 25 N CB 0.272 38.800 38.487 0.068 0.000 1.008 25 N HN -0.170 8.263 8.380 0.089 0.000 0.424 26 V N -0.760 119.148 119.914 -0.010 0.000 2.479 26 V HA -0.182 3.845 4.120 -0.154 0.000 0.281 26 V C -1.429 174.553 176.094 -0.186 0.000 1.031 26 V CA 0.836 63.067 62.300 -0.115 0.000 1.038 26 V CB -0.837 30.900 31.823 -0.143 0.000 0.981 26 V HN -0.204 8.022 8.190 0.059 0.000 0.478 27 N N 4.975 123.475 118.700 -0.333 0.000 2.478 27 N HA 0.115 4.643 4.740 -0.354 0.000 0.291 27 N C -1.218 173.874 175.510 -0.697 0.000 1.090 27 N CA -0.374 52.383 53.050 -0.489 0.000 0.911 27 N CB 3.635 41.779 38.487 -0.572 0.000 1.546 27 N HN 0.030 8.192 8.380 -0.364 0.000 0.500 28 V N 4.351 123.920 119.914 -0.574 0.000 2.247 28 V HA 0.194 3.898 4.120 -0.693 0.000 0.262 28 V C -0.776 175.105 176.094 -0.355 0.000 1.096 28 V CA -1.317 60.654 62.300 -0.549 0.000 0.895 28 V CB -1.337 30.228 31.823 -0.429 0.000 1.141 28 V HN 0.448 8.392 8.190 -0.411 0.000 0.478 29 H N 5.467 124.381 119.070 -0.259 0.000 2.476 29 H HA -0.020 4.436 4.556 -0.168 0.000 0.292 29 H C -0.290 174.909 175.328 -0.214 0.000 1.019 29 H CA 0.917 56.850 56.048 -0.191 0.000 1.330 29 H CB 1.523 31.204 29.762 -0.134 0.000 1.451 29 H HN 0.312 8.281 8.280 -0.518 0.000 0.535 30 N N -4.141 114.482 118.700 -0.128 0.000 3.038 30 N HA 0.062 4.699 4.740 -0.172 0.000 0.307 30 N C -1.865 173.556 175.510 -0.148 0.000 1.441 30 N CA -1.572 51.402 53.050 -0.126 0.000 0.772 30 N CB 2.602 41.104 38.487 0.024 0.000 1.651 30 N HN -0.573 7.707 8.380 -0.167 0.000 0.593 31 F N -3.934 116.168 119.950 0.255 0.000 2.772 31 F HA 0.306 5.269 4.527 0.727 0.000 0.302 31 F C -0.858 175.125 175.800 0.306 0.000 1.136 31 F CA -0.686 57.538 58.000 0.374 0.000 1.322 31 F CB 0.242 39.369 39.000 0.211 0.000 0.967 31 F HN 0.446 8.891 8.300 0.243 0.000 0.513 32 T N -2.942 111.838 114.554 0.377 0.000 3.409 32 T HA 0.120 4.641 4.350 0.285 0.000 0.242 32 T C 0.901 175.724 174.700 0.205 0.000 1.000 32 T CA 1.568 63.828 62.100 0.266 0.000 1.180 32 T CB 0.508 69.480 68.868 0.173 0.000 1.210 32 T HN -0.608 7.721 8.240 0.276 0.077 0.373 33 T N -2.306 112.317 114.554 0.115 0.000 3.393 33 T HA 0.091 4.479 4.350 0.064 0.000 0.248 33 T C -0.018 174.661 174.700 -0.035 0.000 0.992 33 T CA -0.170 61.959 62.100 0.050 0.000 0.929 33 T CB -1.226 67.661 68.868 0.032 0.000 1.065 33 T HN -0.001 8.303 8.240 0.107 0.000 0.597 34 S N -0.994 114.662 115.700 -0.072 0.000 2.619 34 S HA 0.145 4.401 4.470 -0.357 0.000 0.238 34 S C -0.990 173.264 174.600 -0.576 0.000 1.068 34 S CA 0.398 58.358 58.200 -0.400 0.000 0.926 34 S CB 0.760 63.594 63.200 -0.609 0.000 0.864 34 S HN -0.416 7.830 8.310 0.093 0.119 0.493 35 W N -0.841 120.397 121.300 -0.103 0.000 3.008 35 W HA 0.235 4.732 4.660 -0.272 0.000 0.355 35 W C 0.554 177.096 176.519 0.039 0.000 1.095 35 W CA -0.590 56.673 57.345 -0.137 0.000 1.738 35 W CB 0.737 30.095 29.460 -0.171 0.000 1.091 35 W HN -0.832 7.489 8.180 0.236 0.000 0.574 36 R N 1.277 121.892 120.500 0.192 0.000 2.081 36 R HA -0.402 4.055 4.340 0.195 0.000 0.235 36 R C 1.267 177.634 176.300 0.111 0.000 1.131 36 R CA 3.130 59.321 56.100 0.152 0.000 0.960 36 R CB -0.622 29.734 30.300 0.093 0.000 0.856 36 R HN -0.218 8.070 8.270 0.128 0.058 0.436 37 D N -4.944 115.488 120.400 0.053 0.000 2.075 37 D HA -0.212 4.451 4.640 0.038 0.000 0.196 37 D C 0.355 176.690 176.300 0.058 0.000 0.985 37 D CA 2.961 56.978 54.000 0.030 0.000 0.834 37 D CB 0.281 41.065 40.800 -0.027 0.000 0.987 37 D HN -0.068 8.311 8.370 0.015 0.000 0.452 38 G N -3.729 105.103 108.800 0.053 0.000 3.288 38 G HA2 -0.286 3.813 3.960 0.231 0.000 0.195 38 G HA3 -0.286 3.709 3.960 0.058 0.000 0.195 38 G C 1.129 176.055 174.900 0.044 0.000 1.093 38 G CA -0.263 44.895 45.100 0.095 0.000 0.852 38 G HN -0.336 7.954 8.290 0.001 0.000 0.453 39 L N 2.961 124.162 121.223 -0.037 0.000 2.030 39 L HA -0.592 3.714 4.340 -0.057 0.000 0.222 39 L C 1.197 178.068 176.870 0.003 0.000 1.082 39 L CA 3.420 58.239 54.840 -0.034 0.000 0.785 39 L CB -0.381 41.636 42.059 -0.068 0.000 0.895 39 L HN 0.197 8.719 8.230 -0.053 -0.323 0.439 40 A N -2.192 120.512 122.820 -0.192 0.000 1.906 40 A HA -0.527 3.543 4.320 -0.417 0.000 0.222 40 A C 2.106 179.605 177.584 -0.142 0.000 1.282 40 A CA 3.114 54.896 52.037 -0.426 0.000 0.675 40 A CB -0.847 17.527 19.000 -1.044 0.000 0.838 40 A HN 0.082 8.100 8.150 -0.228 -0.005 0.469 41 F N -4.228 115.830 119.950 0.181 0.000 2.171 41 F HA -0.318 4.506 4.527 0.495 0.000 0.300 41 F C 1.428 177.362 175.800 0.222 0.000 1.090 41 F CA 3.421 61.590 58.000 0.283 0.000 1.293 41 F CB -0.728 38.300 39.000 0.047 0.000 1.013 41 F HN -0.259 8.033 8.300 -0.013 0.000 0.486 42 N N -3.115 115.762 118.700 0.294 0.000 2.571 42 N HA -0.168 4.724 4.740 0.254 0.000 0.189 42 N C 0.342 176.014 175.510 0.270 0.000 1.154 42 N CA 2.010 55.215 53.050 0.258 0.000 0.907 42 N CB -0.769 37.806 38.487 0.147 0.000 0.977 42 N HN -0.521 7.909 8.380 0.233 0.090 0.449 43 A N -0.290 122.580 122.820 0.084 0.000 1.973 43 A HA 0.109 3.883 4.320 -0.910 0.000 0.210 43 A C 0.941 178.448 177.584 -0.127 0.000 1.200 43 A CA 1.935 53.735 52.037 -0.396 0.000 0.707 43 A CB 0.802 19.459 19.000 -0.571 0.000 0.862 43 A HN -0.490 7.514 8.150 0.132 0.225 0.461 44 I N -0.807 119.816 120.570 0.087 0.000 2.202 44 I HA -0.544 3.577 4.170 -0.082 0.000 0.242 44 I C 1.548 177.635 176.117 -0.051 0.000 1.091 44 I CA 4.057 65.418 61.300 0.100 0.000 1.368 44 I CB 0.038 38.355 38.000 0.530 0.000 1.058 44 I HN -0.772 7.554 8.210 0.193 0.000 0.410 45 V N -1.027 119.015 119.914 0.214 0.000 2.216 45 V HA -0.499 3.853 4.120 0.387 0.000 0.243 45 V C 1.748 177.908 176.094 0.110 0.000 1.044 45 V CA 3.448 65.890 62.300 0.237 0.000 0.995 45 V CB -0.981 31.012 31.823 0.282 0.000 0.633 45 V HN -0.710 7.685 8.190 0.341 0.000 0.446 46 H N 0.774 119.877 119.070 0.055 0.000 2.407 46 H HA -0.401 4.382 4.556 0.094 -0.171 0.293 46 H C 1.472 176.797 175.328 -0.004 0.000 1.122 46 H CA 3.252 59.330 56.048 0.050 0.000 1.232 46 H CB -0.174 29.613 29.762 0.042 0.000 1.361 46 H HN -0.257 8.185 8.280 0.270 0.000 0.498 47 K N -2.354 118.037 120.400 -0.015 0.000 2.026 47 K HA -0.261 4.053 4.320 -0.010 0.000 0.208 47 K C 1.864 178.313 176.600 -0.252 0.000 1.048 47 K CA 2.274 58.457 56.287 -0.172 0.000 0.929 47 K CB -0.033 32.248 32.500 -0.364 0.000 0.713 47 K HN -0.510 7.707 8.250 -0.014 0.024 0.439 48 H N -3.610 115.420 119.070 -0.067 0.000 2.372 48 H HA -0.041 4.465 4.556 -0.083 0.000 0.301 48 H C 0.508 175.863 175.328 0.045 0.000 1.065 48 H CA 1.853 57.871 56.048 -0.050 0.000 1.364 48 H CB 0.958 30.646 29.762 -0.123 0.000 1.406 48 H HN -0.119 7.699 8.280 -0.611 0.096 0.521 49 R N -1.797 118.796 120.500 0.155 0.000 2.513 49 R HA 0.606 4.986 4.340 0.065 0.000 0.283 49 R C -1.629 174.646 176.300 -0.042 0.000 1.535 49 R CA -3.062 53.090 56.100 0.087 0.000 1.315 49 R CB 0.156 30.554 30.300 0.163 0.000 1.163 49 R HN 0.171 8.417 8.270 0.152 0.115 0.573 50 P HA -0.035 3.920 4.420 -0.856 -0.048 0.239 50 P C -0.831 176.398 177.300 -0.120 0.000 1.184 50 P CA 1.096 63.927 63.100 -0.449 0.000 0.760 50 P CB 0.293 31.698 31.700 -0.492 0.000 0.884 51 D N -3.252 117.134 120.400 -0.023 0.000 2.269 51 D HA -0.141 4.520 4.640 0.035 0.000 0.220 51 D C 1.127 177.466 176.300 0.065 0.000 0.962 51 D CA 1.408 55.427 54.000 0.032 0.000 0.884 51 D CB -0.475 40.345 40.800 0.034 0.000 1.023 51 D HN -0.067 8.179 8.370 -0.019 0.113 0.484 52 L N -1.711 119.557 121.223 0.075 0.000 1.976 52 L HA -0.316 4.071 4.340 0.079 0.000 0.223 52 L C 1.097 178.033 176.870 0.110 0.000 1.081 52 L CA 2.523 57.418 54.840 0.092 0.000 0.784 52 L CB 0.292 42.415 42.059 0.107 0.000 0.896 52 L HN -0.573 7.698 8.230 0.068 0.000 0.438 53 L N -9.134 112.180 121.223 0.152 0.000 2.301 53 L HA 0.300 4.726 4.340 0.143 0.000 0.264 53 L C -1.548 175.477 176.870 0.259 0.000 1.016 53 L CA -1.500 53.448 54.840 0.180 0.000 0.821 53 L CB 2.535 44.699 42.059 0.176 0.000 1.346 53 L HN -0.789 7.540 8.230 0.164 0.000 0.429 54 D N 0.017 120.546 120.400 0.216 0.000 2.458 54 D HA 0.348 5.196 4.640 0.347 0.000 0.258 54 D C -0.325 176.074 176.300 0.165 0.000 1.134 54 D CA -1.099 53.041 54.000 0.232 0.000 0.915 54 D CB -0.426 40.461 40.800 0.145 0.000 1.028 54 D HN 0.014 8.481 8.370 0.162 0.000 0.508 55 F N 4.317 124.245 119.950 -0.036 0.000 2.111 55 F HA -0.508 3.916 4.527 -0.171 0.000 0.300 55 F C -0.175 175.548 175.800 -0.128 0.000 1.088 55 F CA 3.650 61.509 58.000 -0.235 0.000 1.243 55 F CB 0.397 38.991 39.000 -0.676 0.000 0.996 55 F HN 0.147 8.679 8.300 0.387 0.000 0.483 56 E N -4.108 116.155 120.200 0.105 0.000 2.118 56 E HA -0.307 4.091 4.350 0.079 0.000 0.195 56 E C 1.084 177.682 176.600 -0.003 0.000 0.992 56 E CA 2.088 58.528 56.400 0.067 0.000 0.804 56 E CB -0.300 29.458 29.700 0.097 0.000 0.741 56 E HN 0.410 8.854 8.360 0.160 0.011 0.458 57 S N -1.999 113.701 115.700 0.001 0.000 2.387 57 S HA -0.132 4.329 4.470 -0.015 0.000 0.226 57 S C 0.521 175.080 174.600 -0.068 0.000 1.026 57 S CA 1.564 59.754 58.200 -0.017 0.000 0.972 57 S CB 0.868 64.077 63.200 0.016 0.000 0.814 57 S HN -0.198 8.008 8.310 0.038 0.127 0.477 58 L N -0.849 120.300 121.223 -0.124 0.000 2.492 58 L HA -0.266 4.025 4.340 -0.081 0.000 0.280 58 L C -0.595 176.145 176.870 -0.217 0.000 1.240 58 L CA 1.153 55.882 54.840 -0.184 0.000 0.831 58 L CB 0.315 42.158 42.059 -0.360 0.000 1.100 58 L HN -0.758 7.314 8.230 -0.120 0.086 0.505 59 K N 1.354 121.653 120.400 -0.169 0.000 2.328 59 K HA 0.133 4.363 4.320 -0.150 0.000 0.246 59 K C -0.225 176.288 176.600 -0.144 0.000 0.955 59 K CA -1.292 54.910 56.287 -0.141 0.000 0.817 59 K CB 2.695 35.141 32.500 -0.091 0.000 1.208 59 K HN 0.253 8.430 8.250 -0.122 0.000 0.432 60 K N 2.120 122.447 120.400 -0.121 0.000 2.862 60 K HA 0.046 4.294 4.320 -0.120 0.000 0.229 60 K C -1.086 175.479 176.600 -0.057 0.000 1.107 60 K CA 0.711 56.938 56.287 -0.098 0.000 1.222 60 K CB -1.662 30.789 32.500 -0.083 0.000 1.067 60 K HN 0.333 8.520 8.250 -0.106 0.000 0.464 61 C N -0.287 118.987 119.300 -0.045 0.000 2.508 61 C HA 0.131 4.579 4.460 -0.019 0.000 0.407 61 C C 0.021 175.012 174.990 0.001 0.000 1.494 61 C CA -0.068 58.936 59.018 -0.022 0.000 2.531 61 C CB 1.141 28.866 27.740 -0.025 0.000 2.480 61 C HN -0.277 7.809 8.230 -0.054 0.111 0.614 62 N N 0.234 118.940 118.700 0.010 0.000 2.497 62 N HA -0.042 4.734 4.740 0.059 0.000 0.271 62 N C -0.835 174.732 175.510 0.094 0.000 1.142 62 N CA 0.700 53.784 53.050 0.057 0.000 0.965 62 N CB 0.673 39.191 38.487 0.051 0.000 1.077 62 N HN -0.228 8.146 8.380 -0.010 0.000 0.462 63 A N 4.595 127.487 122.820 0.119 0.000 2.011 63 A HA 0.093 4.543 4.320 0.093 -0.075 0.204 63 A C 0.692 178.392 177.584 0.194 0.000 1.520 63 A CA 1.076 53.185 52.037 0.121 0.000 0.819 63 A CB 0.727 19.777 19.000 0.085 0.000 1.087 63 A HN 0.419 8.643 8.150 0.123 0.000 0.526 64 H N 1.781 120.911 119.070 0.100 0.000 2.368 64 H HA -0.327 4.291 4.556 0.104 0.000 0.292 64 H C 1.659 177.064 175.328 0.129 0.000 1.117 64 H CA 3.271 59.385 56.048 0.109 0.000 1.231 64 H CB -0.493 29.328 29.762 0.098 0.000 1.359 64 H HN 0.237 8.663 8.280 0.245 0.000 0.490 65 Y N -0.944 119.446 120.300 0.150 0.000 2.153 65 Y HA -0.277 4.296 4.550 0.037 0.000 0.289 65 Y C 1.027 176.957 175.900 0.050 0.000 1.119 65 Y CA 3.927 62.060 58.100 0.055 0.000 1.116 65 Y CB -0.019 38.443 38.460 0.003 0.000 1.004 65 Y HN -0.632 7.977 8.280 0.366 -0.109 0.501 66 N N -1.058 117.668 118.700 0.044 0.000 2.247 66 N HA -0.356 4.239 4.740 -0.241 0.000 0.189 66 N C 2.300 177.708 175.510 -0.170 0.000 1.009 66 N CA 3.152 56.140 53.050 -0.103 0.000 0.872 66 N CB -0.768 37.731 38.487 0.020 0.000 0.980 66 N HN -0.027 8.541 8.380 0.313 0.000 0.436 67 L N -1.036 120.140 121.223 -0.079 0.000 2.022 67 L HA -0.239 3.906 4.340 -0.325 0.000 0.204 67 L C 1.203 177.979 176.870 -0.157 0.000 1.076 67 L CA 3.563 58.319 54.840 -0.139 0.000 0.749 67 L CB -0.193 41.955 42.059 0.149 0.000 0.903 67 L HN 0.483 8.690 8.230 0.028 0.040 0.439 68 Q N -0.698 119.145 119.800 0.072 0.000 2.112 68 Q HA -0.530 4.004 4.340 0.324 0.000 0.206 68 Q C 2.244 178.213 176.000 -0.053 0.000 0.987 68 Q CA 3.338 59.210 55.803 0.116 0.000 0.858 68 Q CB -0.651 28.138 28.738 0.086 0.000 0.905 68 Q HN -0.351 7.992 8.270 0.122 0.000 0.420 69 N N 0.265 118.789 118.700 -0.295 0.000 2.043 69 N HA -0.375 4.229 4.740 -0.226 0.000 0.193 69 N C 1.681 177.096 175.510 -0.157 0.000 1.037 69 N CA 3.405 56.261 53.050 -0.323 0.000 0.851 69 N CB -0.228 37.857 38.487 -0.669 0.000 1.027 69 N HN 0.338 8.453 8.380 -0.431 0.007 0.422 70 A N -0.215 122.480 122.820 -0.209 0.000 1.858 70 A HA -0.305 4.011 4.320 -0.006 0.000 0.216 70 A C 2.353 179.890 177.584 -0.079 0.000 1.190 70 A CA 3.137 55.091 52.037 -0.139 0.000 0.617 70 A CB -0.564 18.304 19.000 -0.219 0.000 0.827 70 A HN -0.757 7.219 8.150 -0.290 0.000 0.443 71 F N -2.667 117.256 119.950 -0.045 0.000 2.161 71 F HA -0.200 4.348 4.527 0.035 0.000 0.300 71 F C 2.626 178.455 175.800 0.048 0.000 1.089 71 F CA 2.135 60.119 58.000 -0.025 0.000 1.282 71 F CB -0.983 37.939 39.000 -0.130 0.000 1.010 71 F HN 0.238 8.246 8.300 -0.487 0.000 0.485 72 N N 0.372 119.180 118.700 0.179 0.000 2.083 72 N HA -0.234 4.575 4.740 0.115 0.000 0.190 72 N C 2.202 177.762 175.510 0.083 0.000 1.047 72 N CA 2.676 55.790 53.050 0.107 0.000 0.845 72 N CB -0.017 38.505 38.487 0.058 0.000 1.025 72 N HN 0.127 8.469 8.380 0.132 0.117 0.428 73 L N -0.110 121.150 121.223 0.061 0.000 2.054 73 L HA -0.480 3.889 4.340 0.048 0.000 0.220 73 L C 1.798 178.705 176.870 0.061 0.000 1.081 73 L CA 3.663 58.538 54.840 0.059 0.000 0.780 73 L CB -0.418 41.680 42.059 0.065 0.000 0.893 73 L HN 0.448 8.598 8.230 0.039 0.103 0.438 74 A N -2.770 120.108 122.820 0.098 0.000 1.897 74 A HA -0.299 4.009 4.320 -0.019 0.000 0.215 74 A C 1.552 179.148 177.584 0.020 0.000 1.181 74 A CA 3.182 55.254 52.037 0.059 0.000 0.620 74 A CB -0.910 18.205 19.000 0.192 0.000 0.821 74 A HN -0.144 8.085 8.150 0.138 0.003 0.443 75 E N -1.673 118.581 120.200 0.089 0.000 2.401 75 E HA -0.181 4.472 4.350 0.010 -0.297 0.199 75 E C 1.985 178.586 176.600 0.002 0.000 1.023 75 E CA 2.288 58.715 56.400 0.045 0.000 0.859 75 E CB -0.117 29.636 29.700 0.087 0.000 0.780 75 E HN -0.113 8.162 8.360 0.154 0.177 0.523 76 K N -1.274 119.129 120.400 0.005 0.000 2.313 76 K HA 0.016 4.331 4.320 -0.008 0.000 0.215 76 K C 1.587 178.174 176.600 -0.021 0.000 1.109 76 K CA 1.168 57.453 56.287 -0.003 0.000 0.895 76 K CB 0.511 33.020 32.500 0.015 0.000 1.234 76 K HN -0.265 7.803 8.250 0.021 0.195 0.463 77 E N -1.767 118.424 120.200 -0.015 0.000 1.998 77 E HA -0.263 4.085 4.350 -0.005 0.000 0.196 77 E C 2.534 179.090 176.600 -0.073 0.000 1.003 77 E CA 2.048 58.437 56.400 -0.019 0.000 0.829 77 E CB 0.057 29.763 29.700 0.010 0.000 0.777 77 E HN 0.062 8.320 8.360 0.002 0.103 0.460 78 L N -3.097 118.031 121.223 -0.158 0.000 2.012 78 L HA -0.246 3.911 4.340 -0.305 0.000 0.210 78 L C 1.909 178.558 176.870 -0.368 0.000 1.073 78 L CA 1.705 56.310 54.840 -0.392 0.000 0.748 78 L CB 0.536 42.182 42.059 -0.689 0.000 0.891 78 L HN -0.382 7.773 8.230 -0.125 0.000 0.431 79 G N -3.734 104.921 108.800 -0.242 0.000 2.215 79 G HA2 -0.374 3.523 3.960 -0.105 0.000 0.198 79 G HA3 -0.374 3.498 3.960 -0.147 0.000 0.198 79 G C -0.798 173.987 174.900 -0.191 0.000 1.047 79 G CA -0.376 44.623 45.100 -0.169 0.000 0.747 79 G HN -0.034 8.141 8.290 -0.191 0.000 0.495 80 L N -1.298 119.809 121.223 -0.195 0.000 2.343 80 L HA 0.228 4.448 4.340 -0.199 0.000 0.275 80 L C 0.251 177.048 176.870 -0.121 0.000 1.056 80 L CA -1.164 53.567 54.840 -0.182 0.000 0.804 80 L CB 1.209 43.157 42.059 -0.184 0.000 1.203 80 L HN -0.792 7.334 8.230 -0.173 0.000 0.440 81 T N 4.281 118.746 114.554 -0.149 0.000 2.761 81 T HA -0.047 4.260 4.350 -0.072 0.000 0.296 81 T C -0.380 174.251 174.700 -0.116 0.000 0.934 81 T CA 0.470 62.503 62.100 -0.112 0.000 1.091 81 T CB 0.371 69.174 68.868 -0.110 0.000 0.896 81 T HN 0.212 8.345 8.240 -0.177 0.000 0.515 82 K N 8.020 128.405 120.400 -0.025 0.000 2.315 82 K HA -0.186 4.276 4.320 0.236 0.000 0.281 82 K C -0.140 176.451 176.600 -0.015 0.000 1.086 82 K CA 0.815 57.130 56.287 0.047 0.000 1.042 82 K CB -0.538 31.965 32.500 0.004 0.000 0.949 82 K HN 0.492 8.731 8.250 -0.018 0.000 0.450 83 L N 2.575 123.823 121.223 0.042 0.000 2.307 83 L HA -0.089 4.218 4.340 -0.055 0.000 0.211 83 L C -0.477 176.353 176.870 -0.067 0.000 1.099 83 L CA 1.086 55.918 54.840 -0.012 0.000 0.816 83 L CB 0.683 42.737 42.059 -0.007 0.000 0.952 83 L HN 0.168 8.510 8.230 0.186 0.000 0.455 84 L N -4.304 116.809 121.223 -0.183 0.000 2.260 84 L HA 0.288 4.482 4.340 -0.243 0.000 0.265 84 L C -1.732 174.753 176.870 -0.641 0.000 1.015 84 L CA -1.530 53.066 54.840 -0.406 0.000 0.826 84 L CB 2.609 44.373 42.059 -0.492 0.000 1.373 84 L HN -0.833 7.337 8.230 -0.099 0.000 0.450 85 D N -1.363 118.734 120.400 -0.506 0.000 2.490 85 D HA 0.400 4.758 4.640 -0.470 0.000 0.232 85 D C -1.045 175.139 176.300 -0.195 0.000 1.053 85 D CA -2.052 51.725 54.000 -0.372 0.000 0.914 85 D CB 2.164 42.871 40.800 -0.155 0.000 1.431 85 D HN -0.047 8.108 8.370 -0.359 0.000 0.483 86 P HA -0.072 4.618 4.420 0.449 0.000 0.239 86 P C -0.267 177.034 177.300 0.001 0.000 1.184 86 P CA 1.753 65.002 63.100 0.249 0.000 0.760 86 P CB 0.401 32.320 31.700 0.365 0.000 0.884 87 E N -2.661 117.488 120.200 -0.085 0.000 2.332 87 E HA -0.078 4.073 4.350 -0.333 0.000 0.202 87 E C 0.394 176.940 176.600 -0.090 0.000 0.877 87 E CA 1.069 57.352 56.400 -0.196 0.000 0.979 87 E CB -0.493 29.101 29.700 -0.176 0.000 0.969 87 E HN 0.050 8.297 8.360 -0.040 0.088 0.495 88 D N -1.121 119.241 120.400 -0.063 0.000 2.097 88 D HA -0.232 4.385 4.640 -0.038 0.000 0.197 88 D C 0.914 177.205 176.300 -0.014 0.000 0.984 88 D CA 3.123 57.095 54.000 -0.046 0.000 0.826 88 D CB -0.113 40.647 40.800 -0.067 0.000 0.973 88 D HN -0.350 7.976 8.370 -0.073 0.000 0.460 89 V N -2.150 117.768 119.914 0.007 0.000 2.307 89 V HA -0.367 3.794 4.120 0.068 0.000 0.245 89 V C 0.134 176.284 176.094 0.094 0.000 1.045 89 V CA 2.534 64.882 62.300 0.080 0.000 1.024 89 V CB 0.293 32.223 31.823 0.178 0.000 0.651 89 V HN -0.601 7.578 8.190 -0.018 0.000 0.449 90 N N -0.342 118.403 118.700 0.075 0.000 2.381 90 N HA -0.355 4.568 4.740 0.086 -0.132 0.288 90 N C -0.999 174.526 175.510 0.026 0.000 1.346 90 N CA 1.221 54.301 53.050 0.051 0.000 0.970 90 N CB -1.423 37.062 38.487 -0.004 0.000 1.351 90 N HN -0.151 8.269 8.380 0.067 0.000 0.488 91 V N 4.380 124.321 119.914 0.046 0.000 3.264 91 V HA 0.075 4.208 4.120 0.021 0.000 0.294 91 V C -1.271 174.848 176.094 0.042 0.000 1.429 91 V CA -2.070 60.251 62.300 0.034 0.000 1.053 91 V CB 3.560 35.401 31.823 0.030 0.000 1.128 91 V HN -0.398 7.833 8.190 0.069 0.000 0.452 92 D N 1.504 121.923 120.400 0.033 0.000 2.092 92 D HA -0.156 4.503 4.640 0.032 0.000 0.193 92 D C -0.115 176.212 176.300 0.044 0.000 0.994 92 D CA 2.664 56.684 54.000 0.033 0.000 0.828 92 D CB 0.488 41.303 40.800 0.026 0.000 0.963 92 D HN -0.063 8.323 8.370 0.026 0.000 0.450 93 Q N -1.648 118.180 119.800 0.046 0.000 2.932 93 Q HA 0.304 4.684 4.340 0.066 0.000 0.248 93 Q C -2.468 173.569 176.000 0.060 0.000 0.982 93 Q CA -2.168 53.668 55.803 0.055 0.000 0.730 93 Q CB 0.292 29.058 28.738 0.046 0.000 1.249 93 Q HN -0.224 8.069 8.270 0.039 0.000 0.476 94 P HA 0.032 4.486 4.420 0.057 0.000 0.273 94 P C -1.190 176.157 177.300 0.078 0.000 1.250 94 P CA -0.795 62.352 63.100 0.077 0.000 0.793 94 P CB 0.833 32.598 31.700 0.108 0.000 1.011 95 D N -0.363 120.072 120.400 0.058 0.000 2.374 95 D HA 0.039 4.710 4.640 0.051 0.000 0.240 95 D C 1.054 177.387 176.300 0.056 0.000 1.229 95 D CA 0.212 54.240 54.000 0.047 0.000 0.895 95 D CB -0.092 40.720 40.800 0.020 0.000 1.046 95 D HN 0.151 8.549 8.370 0.047 0.000 0.498 96 E N 4.632 124.885 120.200 0.087 0.000 2.160 96 E HA -0.405 4.259 4.350 0.156 -0.220 0.195 96 E C 0.774 177.371 176.600 -0.006 0.000 0.991 96 E CA 2.950 59.417 56.400 0.111 0.000 0.810 96 E CB 0.009 29.826 29.700 0.195 0.000 0.742 96 E HN 0.033 8.449 8.360 0.093 0.000 0.466 97 K N -3.024 117.369 120.400 -0.013 0.000 2.217 97 K HA -0.182 4.083 4.320 -0.092 0.000 0.202 97 K C 1.770 178.331 176.600 -0.064 0.000 1.051 97 K CA 1.963 58.218 56.287 -0.053 0.000 0.952 97 K CB -0.858 31.625 32.500 -0.028 0.000 0.736 97 K HN 0.299 8.534 8.250 0.016 0.024 0.453 98 S N -2.087 113.589 115.700 -0.039 0.000 2.528 98 S HA -0.080 4.364 4.470 -0.044 0.000 0.219 98 S C 0.480 175.053 174.600 -0.045 0.000 0.985 98 S CA 2.316 60.493 58.200 -0.039 0.000 0.914 98 S CB 0.468 63.654 63.200 -0.024 0.000 0.776 98 S HN -0.237 7.902 8.310 -0.017 0.161 0.526 99 I N 0.608 121.138 120.570 -0.067 0.000 2.900 99 I HA -0.144 3.994 4.170 -0.052 0.000 0.251 99 I C 0.939 176.928 176.117 -0.212 0.000 1.102 99 I CA 2.403 63.639 61.300 -0.107 0.000 1.457 99 I CB 0.924 38.855 38.000 -0.115 0.000 1.285 99 I HN -0.968 7.026 8.210 -0.063 0.178 0.459 100 I N -0.774 119.588 120.570 -0.347 0.000 2.290 100 I HA -0.629 3.109 4.170 -0.721 0.000 0.253 100 I C 1.871 177.823 176.117 -0.274 0.000 1.112 100 I CA 4.386 65.362 61.300 -0.540 0.000 1.377 100 I CB -0.621 36.948 38.000 -0.718 0.000 1.060 100 I HN 0.425 8.457 8.210 -0.297 0.000 0.428 101 T N 0.473 114.926 114.554 -0.169 0.000 2.777 101 T HA -0.350 3.926 4.350 -0.123 0.000 0.266 101 T C 1.357 176.015 174.700 -0.070 0.000 1.040 101 T CA 3.608 65.642 62.100 -0.110 0.000 1.141 101 T CB -0.460 68.354 68.868 -0.090 0.000 0.868 101 T HN -0.421 7.690 8.240 -0.162 0.032 0.444 102 Y N 2.905 123.108 120.300 -0.163 0.000 2.092 102 Y HA -0.359 4.118 4.550 -0.121 0.000 0.282 102 Y C 1.622 177.431 175.900 -0.151 0.000 1.126 102 Y CA 3.117 61.127 58.100 -0.151 0.000 1.111 102 Y CB -0.196 38.158 38.460 -0.177 0.000 0.987 102 Y HN -0.248 7.961 8.280 0.046 0.099 0.489 103 V N -0.615 119.380 119.914 0.135 0.000 2.546 103 V HA -0.553 3.554 4.120 -0.022 0.000 0.254 103 V C 0.781 176.975 176.094 0.165 0.000 1.076 103 V CA 3.170 65.499 62.300 0.047 0.000 1.087 103 V CB -0.138 31.559 31.823 -0.211 0.000 0.674 103 V HN -0.352 7.873 8.190 0.059 0.000 0.470 104 A N -1.969 120.899 122.820 0.081 0.000 2.019 104 A HA -0.355 4.089 4.320 0.207 0.000 0.219 104 A C 1.183 178.903 177.584 0.226 0.000 1.164 104 A CA 2.884 55.008 52.037 0.144 0.000 0.644 104 A CB -0.645 18.367 19.000 0.020 0.000 0.805 104 A HN -0.391 7.623 8.150 -0.004 0.134 0.449 105 T N -1.926 112.707 114.554 0.132 0.000 2.777 105 T HA -0.372 4.028 4.350 0.085 0.000 0.266 105 T C 1.566 176.523 174.700 0.428 0.000 1.040 105 T CA 4.221 66.416 62.100 0.159 0.000 1.141 105 T CB 0.080 68.936 68.868 -0.020 0.000 0.868 105 T HN 0.288 8.400 8.240 0.041 0.154 0.444 106 Y N 0.943 121.438 120.300 0.326 0.000 2.207 106 Y HA -0.369 4.520 4.550 0.565 0.000 0.287 106 Y C 2.166 178.378 175.900 0.521 0.000 1.156 106 Y CA 1.489 59.935 58.100 0.578 0.000 1.182 106 Y CB -1.076 37.867 38.460 0.805 0.000 0.979 106 Y HN -0.760 7.813 8.280 0.635 0.087 0.521 107 Y N -0.523 119.850 120.300 0.121 0.000 2.130 107 Y HA -0.462 3.314 4.550 -1.290 0.000 0.287 107 Y C 1.892 177.673 175.900 -0.198 0.000 1.124 107 Y CA 3.239 60.953 58.100 -0.643 0.000 1.118 107 Y CB -0.003 37.898 38.460 -0.932 0.000 0.994 107 Y HN -0.752 7.781 8.280 0.440 0.011 0.497 108 H N -1.005 117.867 119.070 -0.331 0.000 2.290 108 H HA -0.484 3.675 4.556 -0.662 0.000 0.298 108 H C 2.077 177.282 175.328 -0.205 0.000 1.087 108 H CA 4.872 60.707 56.048 -0.354 0.000 1.291 108 H CB 0.304 30.004 29.762 -0.104 0.000 1.369 108 H HN -0.469 8.009 8.280 0.330 0.000 0.492 109 Y N 0.277 120.568 120.300 -0.014 0.000 2.006 109 Y HA -0.556 3.933 4.550 -0.101 0.000 0.266 109 Y C 1.768 177.582 175.900 -0.143 0.000 1.133 109 Y CA 3.740 61.779 58.100 -0.101 0.000 1.098 109 Y CB -0.349 38.026 38.460 -0.143 0.000 0.969 109 Y HN 0.223 8.579 8.280 0.304 0.106 0.482 110 F N -3.398 116.422 119.950 -0.217 0.000 2.115 110 F HA -0.519 3.661 4.527 -0.578 0.000 0.300 110 F C 2.913 178.524 175.800 -0.315 0.000 1.092 110 F CA 3.562 61.363 58.000 -0.332 0.000 1.245 110 F CB -0.258 38.689 39.000 -0.089 0.000 0.995 110 F HN -0.637 7.855 8.300 0.319 0.000 0.481 111 S N -0.535 115.067 115.700 -0.163 0.000 2.359 111 S HA -0.327 4.046 4.470 -0.161 0.000 0.224 111 S C 1.676 176.135 174.600 -0.235 0.000 1.035 111 S CA 2.883 60.912 58.200 -0.285 0.000 1.018 111 S CB -0.010 62.776 63.200 -0.690 0.000 0.876 111 S HN 0.093 8.175 8.310 -0.193 0.112 0.448 112 K N -0.947 119.296 120.400 -0.263 0.000 2.077 112 K HA -0.339 3.878 4.320 -0.171 0.000 0.213 112 K C 1.249 177.738 176.600 -0.184 0.000 1.051 112 K CA 2.300 58.461 56.287 -0.210 0.000 0.929 112 K CB -0.198 32.171 32.500 -0.218 0.000 0.715 112 K HN -0.107 7.890 8.250 -0.287 0.080 0.451 113 M N -1.679 117.785 119.600 -0.225 0.000 2.095 113 M HA -0.159 4.228 4.480 -0.155 0.000 0.254 113 M C 0.111 176.357 176.300 -0.089 0.000 1.249 113 M CA 0.029 55.234 55.300 -0.158 0.000 1.084 113 M CB 0.039 32.547 32.600 -0.152 0.000 1.327 113 M HN -0.807 7.292 8.290 -0.312 0.004 0.416 114 K N 1.290 121.657 120.400 -0.056 0.000 2.320 114 K HA -0.316 3.983 4.320 -0.036 0.000 0.273 114 K C -0.646 175.944 176.600 -0.017 0.000 1.146 114 K CA 1.167 57.436 56.287 -0.031 0.000 1.144 114 K CB -1.672 30.818 32.500 -0.017 0.000 0.878 114 K HN 0.193 8.410 8.250 -0.056 0.000 0.458 115 A N 3.566 126.373 122.820 -0.022 0.000 2.586 115 A HA 0.145 4.472 4.320 0.012 0.000 0.291 115 A C -1.993 175.585 177.584 -0.010 0.000 1.062 115 A CA -0.671 51.363 52.037 -0.004 0.000 0.666 115 A CB 1.482 20.483 19.000 0.002 0.000 1.281 115 A HN -0.287 7.842 8.150 -0.034 0.000 0.421 116 L N -2.912 118.317 121.223 0.010 0.000 2.593 116 L HA -0.088 4.256 4.340 0.006 0.000 0.287 116 L C -1.162 175.702 176.870 -0.010 0.000 1.243 116 L CA 1.058 55.904 54.840 0.010 0.000 0.890 116 L CB -0.022 42.056 42.059 0.032 0.000 1.134 116 L HN -0.239 8.007 8.230 0.027 0.000 0.502 117 A N 3.653 126.466 122.820 -0.012 0.000 2.594 117 A HA 0.143 4.447 4.320 -0.027 0.000 0.296 117 A C -1.725 175.850 177.584 -0.014 0.000 1.056 117 A CA -0.412 51.610 52.037 -0.025 0.000 0.693 117 A CB 1.923 20.896 19.000 -0.046 0.000 1.278 117 A HN 0.006 8.153 8.150 -0.005 0.000 0.408 118 V N 0.683 120.590 119.914 -0.012 0.000 2.567 118 V HA 0.093 4.210 4.120 -0.005 0.000 0.298 118 V C -0.690 175.401 176.094 -0.005 0.000 1.047 118 V CA 0.391 62.688 62.300 -0.005 0.000 0.880 118 V CB 1.840 33.665 31.823 0.003 0.000 1.009 118 V HN 0.093 8.273 8.190 -0.016 0.000 0.429 119 E N 3.696 123.892 120.200 -0.006 0.000 2.320 119 E HA -0.234 4.113 4.350 -0.005 0.000 0.234 119 E C -0.629 175.968 176.600 -0.006 0.000 1.183 119 E CA -0.123 56.274 56.400 -0.004 0.000 0.713 119 E CB -0.366 29.335 29.700 0.001 0.000 1.226 119 E HN 0.371 8.727 8.360 -0.007 0.000 0.382 120 G N -0.305 108.486 108.800 -0.014 0.000 2.849 120 G HA2 0.144 4.098 3.960 -0.010 0.000 0.174 120 G HA3 0.144 4.085 3.960 -0.031 0.000 0.174 120 G C -0.886 174.005 174.900 -0.016 0.000 1.370 120 G CA -0.429 44.661 45.100 -0.018 0.000 1.040 120 G HN -0.320 7.960 8.290 -0.017 0.000 0.582 121 K N 0.921 121.309 120.400 -0.021 0.000 2.098 121 K HA 0.273 4.585 4.320 -0.013 0.000 0.261 121 K C 0.534 177.119 176.600 -0.025 0.000 0.987 121 K CA -0.511 55.765 56.287 -0.019 0.000 0.916 121 K CB 1.006 33.496 32.500 -0.016 0.000 1.039 121 K HN -0.014 8.218 8.250 -0.030 0.000 0.455 122 S N 0.309 115.996 115.700 -0.021 0.000 2.671 122 S HA 0.013 4.469 4.470 -0.024 0.000 0.220 122 S C 0.455 175.039 174.600 -0.026 0.000 0.951 122 S CA 0.259 58.446 58.200 -0.022 0.000 0.932 122 S CB 0.494 63.684 63.200 -0.017 0.000 0.777 122 S HN 0.053 8.353 8.310 -0.017 0.000 0.508 123 G N 2.650 111.432 108.800 -0.030 0.000 2.269 123 G HA2 -0.163 3.777 3.960 -0.034 0.000 0.237 123 G HA3 -0.163 3.771 3.960 -0.043 0.000 0.237 123 G C -1.658 173.226 174.900 -0.026 0.000 0.761 123 G CA -0.445 44.634 45.100 -0.034 0.000 1.141 123 G HN -0.206 7.964 8.290 -0.029 0.103 0.319 124 P HA 0.017 4.427 4.420 -0.016 0.000 0.273 124 P C -1.087 176.203 177.300 -0.016 0.000 1.250 124 P CA -0.524 62.566 63.100 -0.017 0.000 0.793 124 P CB 1.185 32.877 31.700 -0.014 0.000 1.011 125 S N -1.089 114.603 115.700 -0.014 0.000 2.618 125 S HA 0.244 4.706 4.470 -0.012 0.000 0.277 125 S C -1.434 173.160 174.600 -0.010 0.000 1.138 125 S CA -0.450 57.742 58.200 -0.012 0.000 0.844 125 S CB 1.105 64.297 63.200 -0.013 0.000 1.127 125 S HN -0.129 8.173 8.310 -0.013 0.000 0.474 126 S N 0.274 115.969 115.700 -0.009 0.000 2.586 126 S HA 0.654 5.119 4.470 -0.008 0.000 0.296 126 S C -0.777 173.819 174.600 -0.007 0.000 1.120 126 S CA -0.670 57.525 58.200 -0.008 0.000 0.927 126 S CB 1.525 64.720 63.200 -0.009 0.000 1.114 126 S HN 0.643 8.948 8.310 -0.009 0.000 0.453 127 G N 0.000 108.796 108.800 -0.006 0.000 5.446 127 G HA2 0.000 nan 3.960 nan 0.000 0.244 127 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 127 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 127 G HN 0.000 8.286 8.290 -0.006 0.000 0.925