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 1dmo_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADQLTEEQIA EFKEAFSLFD KDGDGTITTK ELGTVMRSLG QNPTEAELQD DATA SEQUENCE MINEVDADGN GTIDFPEFLT MMARKMKDTD SEEEIREAFR VFDKDGNGYI DATA SEQUENCE SAAELRHVMT NLGEKLTDEE VDEMIREANI DGDGQVNYEE FVQMMTAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 4.286 4.320 -0.057 0.000 0.244 1 A C 0.000 177.548 177.584 -0.060 0.000 1.274 1 A CA 0.000 52.003 52.037 -0.057 0.000 0.836 1 A CB 0.000 18.969 19.000 -0.052 0.000 0.831 2 D N 0.371 120.735 120.400 -0.060 0.000 2.336 2 D HA -0.106 4.503 4.640 -0.052 0.000 0.228 2 D C -0.422 175.837 176.300 -0.068 0.000 1.120 2 D CA -0.214 53.752 54.000 -0.056 0.000 0.839 2 D CB 0.544 41.315 40.800 -0.049 0.000 0.932 2 D HN 0.436 8.769 8.370 -0.061 0.000 0.509 3 Q N -3.257 116.498 119.800 -0.075 0.000 1.261 3 Q HA -0.446 3.846 4.340 -0.080 0.000 0.355 3 Q C -0.421 175.529 176.000 -0.084 0.000 0.992 3 Q CA 0.891 56.643 55.803 -0.085 0.000 0.652 3 Q CB -1.196 27.476 28.738 -0.110 0.000 4.564 3 Q HN -0.152 7.979 8.270 -0.070 0.098 0.538 4 L N -1.063 120.097 121.223 -0.104 0.000 2.294 4 L HA -0.110 4.175 4.340 -0.092 0.000 0.203 4 L C 1.321 178.124 176.870 -0.112 0.000 1.150 4 L CA 0.677 55.445 54.840 -0.120 0.000 0.847 4 L CB 0.202 42.141 42.059 -0.201 0.000 1.231 4 L HN 0.085 8.247 8.230 -0.112 0.000 0.568 5 T N -1.110 113.372 114.554 -0.120 0.000 2.913 5 T HA -0.013 4.300 4.350 -0.062 0.000 0.297 5 T C 1.105 175.748 174.700 -0.095 0.000 1.029 5 T CA -1.100 60.948 62.100 -0.086 0.000 1.104 5 T CB 1.687 70.513 68.868 -0.069 0.000 0.964 5 T HN 0.198 8.356 8.240 -0.136 0.000 0.532 6 E N 7.282 127.450 120.200 -0.053 0.000 2.114 6 E HA -0.460 3.877 4.350 -0.021 0.000 0.199 6 E C 1.675 178.250 176.600 -0.042 0.000 1.008 6 E CA 3.960 60.341 56.400 -0.032 0.000 0.810 6 E CB -0.815 28.879 29.700 -0.011 0.000 0.739 6 E HN 0.738 9.075 8.360 -0.040 0.000 0.456 7 E N -0.363 119.807 120.200 -0.049 0.000 2.012 7 E HA -0.416 3.923 4.350 -0.018 0.000 0.197 7 E C 2.286 178.829 176.600 -0.096 0.000 1.007 7 E CA 3.420 59.793 56.400 -0.045 0.000 0.816 7 E CB -0.685 28.995 29.700 -0.033 0.000 0.762 7 E HN -0.675 7.649 8.360 -0.045 0.010 0.451 8 Q N -1.512 118.176 119.800 -0.187 0.000 2.217 8 Q HA -0.294 3.881 4.340 -0.275 0.000 0.209 8 Q C 2.751 178.355 176.000 -0.661 0.000 0.988 8 Q CA 2.843 58.389 55.803 -0.430 0.000 0.878 8 Q CB -0.707 27.709 28.738 -0.537 0.000 0.909 8 Q HN 0.207 8.385 8.270 -0.154 0.000 0.424 9 I N -1.630 118.727 120.570 -0.354 0.000 2.439 9 I HA -0.401 3.694 4.170 -0.125 0.000 0.251 9 I C 0.993 177.197 176.117 0.145 0.000 1.139 9 I CA 3.169 64.421 61.300 -0.081 0.000 1.438 9 I CB -0.423 37.590 38.000 0.023 0.000 1.085 9 I HN 0.314 8.270 8.210 -0.250 0.104 0.427 10 A N 0.109 122.962 122.820 0.054 0.000 1.873 10 A HA -0.324 4.037 4.320 0.069 0.000 0.215 10 A C 1.806 179.470 177.584 0.133 0.000 1.186 10 A CA 3.401 55.483 52.037 0.076 0.000 0.616 10 A CB -1.143 17.879 19.000 0.037 0.000 0.823 10 A HN 0.084 7.984 8.150 -0.015 0.241 0.442 11 E N -1.151 119.147 120.200 0.163 0.000 2.204 11 E HA -0.277 4.178 4.350 0.174 0.000 0.194 11 E C 2.390 179.261 176.600 0.452 0.000 0.989 11 E CA 2.709 59.262 56.400 0.255 0.000 0.824 11 E CB -0.044 29.813 29.700 0.261 0.000 0.756 11 E HN -0.433 7.984 8.360 0.094 0.000 0.477 12 F N -0.632 119.443 119.950 0.210 0.000 2.113 12 F HA -0.310 4.418 4.527 0.335 0.000 0.297 12 F C 1.896 177.873 175.800 0.295 0.000 1.103 12 F CA 1.382 59.591 58.000 0.348 0.000 1.248 12 F CB -0.544 38.758 39.000 0.503 0.000 0.999 12 F HN -0.399 8.107 8.300 0.545 0.120 0.475 13 K N 0.112 120.701 120.400 0.315 0.000 2.074 13 K HA -0.556 3.353 4.320 -0.685 0.000 0.209 13 K C 1.835 178.423 176.600 -0.020 0.000 1.048 13 K CA 4.042 60.170 56.287 -0.265 0.000 0.926 13 K CB -0.212 32.005 32.500 -0.472 0.000 0.713 13 K HN 0.023 8.509 8.250 0.394 0.000 0.444 14 E N -1.426 118.807 120.200 0.055 0.000 2.049 14 E HA -0.382 3.965 4.350 -0.005 0.000 0.198 14 E C 2.005 178.641 176.600 0.060 0.000 1.007 14 E CA 2.825 59.251 56.400 0.042 0.000 0.809 14 E CB -0.626 29.114 29.700 0.067 0.000 0.749 14 E HN -0.599 7.818 8.360 0.097 0.001 0.450 15 A N -1.042 121.857 122.820 0.133 0.000 1.883 15 A HA -0.257 4.147 4.320 0.140 0.000 0.217 15 A C 2.237 179.931 177.584 0.184 0.000 1.186 15 A CA 2.955 55.091 52.037 0.164 0.000 0.624 15 A CB -0.868 18.231 19.000 0.165 0.000 0.822 15 A HN -0.645 7.545 8.150 0.181 0.068 0.444 16 F N -3.432 116.481 119.950 -0.061 0.000 2.307 16 F HA -0.286 4.139 4.527 -0.170 0.000 0.301 16 F C 0.893 176.653 175.800 -0.067 0.000 1.076 16 F CA 2.691 60.620 58.000 -0.120 0.000 1.383 16 F CB 0.040 38.956 39.000 -0.140 0.000 1.055 16 F HN 0.271 8.552 8.300 0.256 0.173 0.526 17 S N -1.629 114.050 115.700 -0.035 0.000 2.371 17 S HA -0.154 4.219 4.470 -0.161 0.000 0.221 17 S C 1.438 175.923 174.600 -0.191 0.000 1.036 17 S CA 2.161 60.287 58.200 -0.124 0.000 0.965 17 S CB 0.685 63.833 63.200 -0.087 0.000 0.845 17 S HN -0.461 7.682 8.310 0.030 0.185 0.475 18 L N -1.629 119.459 121.223 -0.224 0.000 2.197 18 L HA -0.352 3.762 4.340 -0.377 0.000 0.215 18 L C 1.001 177.425 176.870 -0.743 0.000 1.095 18 L CA 2.947 57.495 54.840 -0.486 0.000 0.764 18 L CB 0.429 42.125 42.059 -0.605 0.000 0.897 18 L HN -0.462 7.688 8.230 -0.133 0.000 0.436 19 F N -3.626 116.216 119.950 -0.181 0.000 2.359 19 F HA 0.044 4.474 4.527 -0.162 0.000 0.369 19 F C -1.768 173.835 175.800 -0.328 0.000 1.084 19 F CA -0.790 57.078 58.000 -0.219 0.000 1.096 19 F CB 0.669 39.535 39.000 -0.223 0.000 1.335 19 F HN -0.808 7.364 8.300 -0.146 0.040 0.457 20 D N 3.534 123.850 120.400 -0.141 0.000 2.478 20 D HA 0.172 4.841 4.640 -0.274 -0.193 0.240 20 D C -1.172 175.061 176.300 -0.113 0.000 1.364 20 D CA -0.649 53.235 54.000 -0.192 0.000 0.987 20 D CB 2.126 42.807 40.800 -0.197 0.000 1.328 20 D HN -0.094 8.201 8.370 -0.124 0.000 0.584 21 K N 4.367 124.712 120.400 -0.092 0.000 2.078 21 K HA -0.075 4.216 4.320 -0.048 0.000 0.203 21 K C 0.808 177.381 176.600 -0.046 0.000 1.043 21 K CA 1.197 57.451 56.287 -0.054 0.000 0.960 21 K CB 0.346 32.825 32.500 -0.036 0.000 0.761 21 K HN -0.143 8.039 8.250 -0.114 0.000 0.448 22 D N -2.957 117.417 120.400 -0.044 0.000 2.417 22 D HA -0.179 4.452 4.640 -0.016 0.000 0.225 22 D C 0.798 177.082 176.300 -0.026 0.000 0.983 22 D CA 1.426 55.411 54.000 -0.024 0.000 0.949 22 D CB 0.113 40.907 40.800 -0.010 0.000 0.879 22 D HN -0.072 8.265 8.370 -0.054 0.000 0.520 23 G N -1.685 107.090 108.800 -0.042 0.000 2.322 23 G HA2 -0.472 3.545 3.960 -0.051 0.000 0.264 23 G HA3 -0.472 3.470 3.960 -0.030 0.000 0.264 23 G C 0.291 175.172 174.900 -0.033 0.000 0.992 23 G CA 1.238 46.314 45.100 -0.040 0.000 0.624 23 G HN -0.131 8.056 8.290 -0.056 0.070 0.543 24 D N 1.763 122.150 120.400 -0.021 0.000 2.162 24 D HA -0.003 4.638 4.640 0.001 0.000 0.205 24 D C 0.962 177.264 176.300 0.003 0.000 0.964 24 D CA 1.019 55.020 54.000 0.001 0.000 0.847 24 D CB 0.675 41.490 40.800 0.026 0.000 0.988 24 D HN -0.065 8.122 8.370 -0.021 0.171 0.480 25 G N -4.086 104.700 108.800 -0.024 0.000 3.509 25 G HA2 -0.156 3.726 3.960 -0.130 0.000 0.220 25 G HA3 -0.156 3.848 3.960 0.073 0.000 0.220 25 G C -0.848 173.928 174.900 -0.205 0.000 0.951 25 G CA 0.099 45.169 45.100 -0.050 0.000 0.844 25 G HN -0.539 7.803 8.290 -0.042 -0.078 0.568 26 T N -1.177 113.354 114.554 -0.038 0.000 2.788 26 T HA 0.003 4.482 4.350 0.215 0.000 0.287 26 T C -0.980 173.540 174.700 -0.300 0.000 1.007 26 T CA 0.017 62.104 62.100 -0.021 0.000 1.005 26 T CB 1.538 70.497 68.868 0.152 0.000 1.012 26 T HN -0.741 7.516 8.240 0.027 0.000 0.530 27 I N -7.622 112.836 120.570 -0.186 0.000 3.264 27 I HA 0.579 4.649 4.170 -0.166 0.000 0.315 27 I C -2.127 173.980 176.117 -0.016 0.000 1.154 27 I CA -2.263 58.939 61.300 -0.163 0.000 0.962 27 I CB 3.866 41.712 38.000 -0.256 0.000 1.265 27 I HN 0.624 8.877 8.210 0.071 0.000 0.463 28 T N -2.908 111.633 114.554 -0.022 0.000 2.867 28 T HA 0.479 4.845 4.350 0.026 0.000 0.282 28 T C 1.549 176.255 174.700 0.011 0.000 1.000 28 T CA -2.078 60.026 62.100 0.007 0.000 1.042 28 T CB 1.251 70.118 68.868 -0.003 0.000 0.973 28 T HN 0.037 8.250 8.240 -0.046 0.000 0.465 29 T N 2.037 116.608 114.554 0.028 0.000 2.795 29 T HA -0.588 3.790 4.350 0.047 0.000 0.266 29 T C 1.419 176.119 174.700 0.001 0.000 1.056 29 T CA 3.893 66.009 62.100 0.027 0.000 1.141 29 T CB -0.391 68.491 68.868 0.024 0.000 0.840 29 T HN 0.564 8.824 8.240 0.034 0.000 0.493 30 K N -1.603 118.792 120.400 -0.009 0.000 2.057 30 K HA -0.244 4.064 4.320 -0.020 0.000 0.206 30 K C 2.141 178.709 176.600 -0.054 0.000 1.050 30 K CA 2.530 58.803 56.287 -0.023 0.000 0.935 30 K CB -0.808 31.683 32.500 -0.016 0.000 0.715 30 K HN -0.128 8.074 8.250 -0.004 0.046 0.439 31 E N -0.855 119.302 120.200 -0.071 0.000 2.481 31 E HA -0.102 4.144 4.350 -0.173 0.000 0.195 31 E C 1.654 178.120 176.600 -0.224 0.000 1.047 31 E CA 0.893 57.196 56.400 -0.161 0.000 0.867 31 E CB -0.345 29.277 29.700 -0.130 0.000 0.858 31 E HN -0.097 8.140 8.360 -0.048 0.094 0.513 32 L N 0.786 121.950 121.223 -0.097 0.000 1.951 32 L HA -0.452 3.893 4.340 0.009 0.000 0.222 32 L C 1.537 178.364 176.870 -0.072 0.000 1.078 32 L CA 3.951 58.776 54.840 -0.026 0.000 0.778 32 L CB -0.570 41.519 42.059 0.050 0.000 0.893 32 L HN -0.376 7.639 8.230 -0.053 0.183 0.436 33 G N -4.867 103.895 108.800 -0.064 0.000 2.547 33 G HA2 -0.500 3.438 3.960 -0.036 0.000 0.221 33 G HA3 -0.500 3.423 3.960 -0.061 0.000 0.221 33 G C 1.103 175.916 174.900 -0.145 0.000 1.140 33 G CA 2.666 47.723 45.100 -0.071 0.000 0.760 33 G HN 0.376 8.639 8.290 -0.046 0.000 0.583 34 T N 3.191 117.594 114.554 -0.252 0.000 2.759 34 T HA -0.366 3.846 4.350 -0.230 0.000 0.269 34 T C 1.974 176.302 174.700 -0.620 0.000 1.042 34 T CA 4.431 66.287 62.100 -0.406 0.000 1.140 34 T CB -0.375 68.169 68.868 -0.540 0.000 0.864 34 T HN -0.225 7.800 8.240 -0.230 0.077 0.455 35 V N 2.360 121.856 119.914 -0.696 0.000 2.379 35 V HA -0.393 3.338 4.120 -0.648 0.000 0.245 35 V C 1.510 177.540 176.094 -0.107 0.000 1.044 35 V CA 4.215 66.215 62.300 -0.499 0.000 1.036 35 V CB -0.614 30.991 31.823 -0.364 0.000 0.664 35 V HN -0.096 7.636 8.190 -0.574 0.114 0.453 36 M N -1.143 118.448 119.600 -0.015 0.000 2.149 36 M HA -0.456 4.081 4.480 0.095 0.000 0.261 36 M C 2.263 178.559 176.300 -0.007 0.000 1.064 36 M CA 4.104 59.428 55.300 0.040 0.000 1.102 36 M CB -0.671 31.946 32.600 0.027 0.000 1.369 36 M HN -0.139 8.130 8.290 -0.036 0.000 0.408 37 R N -1.311 119.170 120.500 -0.032 0.000 2.115 37 R HA -0.237 4.314 4.340 0.001 -0.211 0.230 37 R C 2.174 178.492 176.300 0.030 0.000 1.111 37 R CA 2.778 58.874 56.100 -0.006 0.000 0.976 37 R CB 0.067 30.356 30.300 -0.018 0.000 0.870 37 R HN -0.196 8.021 8.270 -0.072 0.010 0.445 38 S N -0.868 114.863 115.700 0.053 0.000 2.383 38 S HA -0.242 4.303 4.470 0.125 0.000 0.227 38 S C 2.069 176.729 174.600 0.100 0.000 1.026 38 S CA 2.781 61.059 58.200 0.131 0.000 0.981 38 S CB 0.058 63.444 63.200 0.311 0.000 0.818 38 S HN -0.638 7.559 8.310 0.003 0.115 0.472 39 L N -1.001 120.260 121.223 0.063 0.000 2.013 39 L HA -0.293 4.096 4.340 0.081 0.000 0.212 39 L C 1.240 178.156 176.870 0.077 0.000 1.073 39 L CA 2.800 57.663 54.840 0.039 0.000 0.753 39 L CB 0.485 42.471 42.059 -0.122 0.000 0.890 39 L HN -0.328 7.928 8.230 0.045 0.000 0.432 40 G N -7.276 101.558 108.800 0.056 0.000 3.288 40 G HA2 -0.191 3.805 3.960 0.060 0.000 0.219 40 G HA3 -0.191 3.819 3.960 0.083 0.000 0.219 40 G C -0.402 174.527 174.900 0.048 0.000 0.944 40 G CA -0.386 44.752 45.100 0.064 0.000 0.854 40 G HN -0.705 7.607 8.290 0.036 0.000 0.632 41 Q N -0.106 119.713 119.800 0.031 0.000 2.293 41 Q HA 0.289 4.645 4.340 0.028 0.000 0.216 41 Q C -1.316 174.692 176.000 0.012 0.000 1.003 41 Q CA -2.104 53.712 55.803 0.021 0.000 0.995 41 Q CB 2.286 31.028 28.738 0.007 0.000 1.172 41 Q HN -0.540 7.743 8.270 0.022 0.000 0.518 42 N N -0.352 118.352 118.700 0.007 0.000 2.697 42 N HA 0.242 4.983 4.740 0.001 0.000 0.253 42 N C -1.857 173.651 175.510 -0.003 0.000 1.604 42 N CA -2.144 50.908 53.050 0.003 0.000 0.772 42 N CB 0.417 38.908 38.487 0.007 0.000 1.267 42 N HN 0.266 8.650 8.380 0.007 0.000 0.510 43 P HA 0.163 4.576 4.420 -0.012 0.000 0.274 43 P C -1.072 176.221 177.300 -0.011 0.000 1.260 43 P CA -0.417 62.675 63.100 -0.013 0.000 0.793 43 P CB 0.734 32.423 31.700 -0.019 0.000 1.048 44 T N 1.126 115.673 114.554 -0.012 0.000 2.797 44 T HA 0.272 4.617 4.350 -0.010 0.000 0.279 44 T C 0.871 175.564 174.700 -0.012 0.000 0.991 44 T CA -0.930 61.163 62.100 -0.010 0.000 0.979 44 T CB 2.427 71.290 68.868 -0.009 0.000 0.943 44 T HN 0.104 8.336 8.240 -0.013 0.000 0.444 45 E N 7.526 127.719 120.200 -0.012 0.000 2.352 45 E HA -0.424 3.918 4.350 -0.014 0.000 0.203 45 E C 0.967 177.561 176.600 -0.010 0.000 1.024 45 E CA 2.671 59.064 56.400 -0.012 0.000 0.842 45 E CB -1.182 28.511 29.700 -0.011 0.000 0.753 45 E HN 0.730 9.083 8.360 -0.011 0.000 0.508 46 A N -0.692 122.123 122.820 -0.009 0.000 1.823 46 A HA -0.217 4.098 4.320 -0.008 0.000 0.214 46 A C 1.968 179.546 177.584 -0.010 0.000 1.225 46 A CA 2.806 54.838 52.037 -0.009 0.000 0.604 46 A CB -0.797 18.198 19.000 -0.008 0.000 0.878 46 A HN -0.002 8.063 8.150 -0.009 0.080 0.450 47 E N -0.265 119.927 120.200 -0.012 0.000 2.085 47 E HA -0.306 4.036 4.350 -0.014 0.000 0.194 47 E C 2.290 178.880 176.600 -0.016 0.000 0.994 47 E CA 2.336 58.727 56.400 -0.015 0.000 0.801 47 E CB -0.312 29.377 29.700 -0.017 0.000 0.743 47 E HN -0.289 8.064 8.360 -0.011 0.000 0.453 48 L N -1.612 119.602 121.223 -0.016 0.000 2.081 48 L HA -0.273 4.056 4.340 -0.018 0.000 0.212 48 L C 1.932 178.796 176.870 -0.009 0.000 1.080 48 L CA 3.359 58.190 54.840 -0.014 0.000 0.754 48 L CB -0.024 42.027 42.059 -0.013 0.000 0.893 48 L HN 0.002 8.217 8.230 -0.015 0.006 0.433 49 Q N -1.848 117.947 119.800 -0.008 0.000 2.230 49 Q HA -0.294 4.045 4.340 -0.003 0.000 0.202 49 Q C 1.872 177.868 176.000 -0.006 0.000 0.963 49 Q CA 2.898 58.697 55.803 -0.005 0.000 0.866 49 Q CB -1.008 27.727 28.738 -0.006 0.000 0.931 49 Q HN -0.353 7.793 8.270 -0.010 0.118 0.452 50 D N -0.349 120.046 120.400 -0.009 0.000 2.144 50 D HA -0.248 4.387 4.640 -0.008 0.000 0.199 50 D C 2.027 178.320 176.300 -0.011 0.000 0.984 50 D CA 3.076 57.070 54.000 -0.010 0.000 0.834 50 D CB -0.265 40.527 40.800 -0.013 0.000 0.955 50 D HN -0.668 7.554 8.370 -0.010 0.142 0.465 51 M N -1.577 118.015 119.600 -0.014 0.000 2.156 51 M HA -0.244 4.224 4.480 -0.019 0.000 0.264 51 M C 1.958 178.255 176.300 -0.005 0.000 1.067 51 M CA 3.621 58.912 55.300 -0.016 0.000 1.131 51 M CB 0.220 32.805 32.600 -0.026 0.000 1.368 51 M HN -0.690 7.581 8.290 -0.015 0.010 0.416 52 I N 0.546 121.117 120.570 0.002 0.000 2.127 52 I HA -0.677 3.504 4.170 0.019 0.000 0.241 52 I C 1.578 177.700 176.117 0.007 0.000 1.075 52 I CA 4.444 65.751 61.300 0.011 0.000 1.334 52 I CB -0.111 37.896 38.000 0.012 0.000 1.040 52 I HN -0.517 7.693 8.210 -0.001 0.000 0.405 53 N N -2.019 116.683 118.700 0.003 0.000 2.242 53 N HA -0.383 4.457 4.740 0.003 -0.099 0.191 53 N C 1.253 176.764 175.510 0.001 0.000 1.005 53 N CA 2.557 55.608 53.050 0.002 0.000 0.877 53 N CB -0.009 38.478 38.487 -0.001 0.000 0.983 53 N HN -0.292 8.088 8.380 0.001 0.000 0.439 54 E N -0.821 119.379 120.200 -0.000 0.000 2.035 54 E HA -0.137 4.212 4.350 -0.002 0.000 0.191 54 E C 1.260 177.862 176.600 0.003 0.000 0.966 54 E CA 1.568 57.967 56.400 -0.001 0.000 0.823 54 E CB 0.607 30.303 29.700 -0.007 0.000 0.791 54 E HN -0.541 7.643 8.360 -0.001 0.175 0.459 55 V N -4.425 115.493 119.914 0.006 0.000 3.398 55 V HA -0.213 3.913 4.120 0.010 0.000 0.275 55 V C 0.620 176.725 176.094 0.019 0.000 1.207 55 V CA 1.126 63.435 62.300 0.014 0.000 1.189 55 V CB -0.806 31.030 31.823 0.022 0.000 0.838 55 V HN -0.570 7.622 8.190 0.003 0.000 0.546 56 D N -1.842 118.567 120.400 0.015 0.000 2.504 56 D HA -0.118 4.534 4.640 0.020 0.000 0.243 56 D C -0.376 175.932 176.300 0.013 0.000 1.203 56 D CA -0.363 53.647 54.000 0.015 0.000 0.847 56 D CB -1.260 39.547 40.800 0.011 0.000 0.973 56 D HN -0.490 7.725 8.370 0.010 0.161 0.490 57 A N -1.233 121.595 122.820 0.014 0.000 2.605 57 A HA 0.112 4.439 4.320 0.011 0.000 0.292 57 A C -0.492 177.100 177.584 0.014 0.000 1.055 57 A CA -0.422 51.622 52.037 0.012 0.000 0.969 57 A CB 0.623 19.628 19.000 0.008 0.000 1.236 57 A HN -0.464 7.551 8.150 0.015 0.144 0.534 58 D N 0.188 120.600 120.400 0.019 0.000 2.269 58 D HA -0.227 4.424 4.640 0.020 0.000 0.208 58 D C 1.107 177.420 176.300 0.021 0.000 0.963 58 D CA 1.449 55.463 54.000 0.023 0.000 0.864 58 D CB 0.593 41.413 40.800 0.033 0.000 0.936 58 D HN -0.342 8.041 8.370 0.022 0.000 0.505 59 G N -1.673 107.138 108.800 0.019 0.000 2.491 59 G HA2 -0.363 3.606 3.960 0.014 0.000 0.203 59 G HA3 -0.363 3.608 3.960 0.017 0.000 0.203 59 G C 0.571 175.482 174.900 0.018 0.000 1.052 59 G CA -0.124 44.986 45.100 0.017 0.000 0.675 59 G HN -0.003 8.264 8.290 0.019 0.035 0.504 60 N N 2.674 121.388 118.700 0.023 0.000 2.409 60 N HA 0.045 4.796 4.740 0.019 0.000 0.174 60 N C 0.996 176.519 175.510 0.023 0.000 1.037 60 N CA 0.157 53.221 53.050 0.023 0.000 0.898 60 N CB 0.756 39.260 38.487 0.028 0.000 1.010 60 N HN -0.311 8.230 8.380 0.027 -0.145 0.445 61 G N -1.102 107.714 108.800 0.027 0.000 2.213 61 G HA2 -0.348 3.627 3.960 0.025 0.000 0.236 61 G HA3 -0.348 3.625 3.960 0.021 0.000 0.236 61 G C -0.571 174.350 174.900 0.034 0.000 0.991 61 G CA 0.293 45.408 45.100 0.026 0.000 0.629 61 G HN 0.370 8.677 8.290 0.029 0.000 0.517 62 T N -1.217 113.362 114.554 0.042 0.000 2.927 62 T HA 0.161 4.541 4.350 0.050 0.000 0.281 62 T C -0.771 173.982 174.700 0.088 0.000 0.998 62 T CA -1.561 60.573 62.100 0.057 0.000 1.019 62 T CB 1.550 70.448 68.868 0.050 0.000 1.061 62 T HN -0.605 7.573 8.240 0.040 0.085 0.518 63 I N 1.495 122.142 120.570 0.128 0.000 2.441 63 I HA 0.128 4.386 4.170 0.146 0.000 0.295 63 I C -1.555 174.751 176.117 0.315 0.000 0.994 63 I CA -0.910 60.505 61.300 0.192 0.000 1.144 63 I CB 2.349 40.483 38.000 0.223 0.000 1.314 63 I HN 0.753 8.930 8.210 0.117 0.104 0.445 64 D N 6.452 127.017 120.400 0.275 0.000 2.432 64 D HA 0.076 5.014 4.640 0.497 0.000 0.258 64 D C 0.930 177.382 176.300 0.253 0.000 1.146 64 D CA -1.221 52.994 54.000 0.358 0.000 1.015 64 D CB 1.378 42.296 40.800 0.197 0.000 1.107 64 D HN 0.116 8.595 8.370 0.182 0.000 0.529 65 F N 1.439 121.317 119.950 -0.121 0.000 2.126 65 F HA -0.117 2.826 4.527 -2.641 0.000 0.299 65 F C -1.180 174.416 175.800 -0.341 0.000 1.096 65 F CA 4.893 62.286 58.000 -1.013 0.000 1.255 65 F CB -1.739 36.896 39.000 -0.608 0.000 0.997 65 F HN 0.379 8.963 8.300 0.473 0.000 0.479 66 P HA -0.172 3.942 4.420 -0.510 0.000 0.214 66 P C 1.304 178.459 177.300 -0.243 0.000 1.162 66 P CA 2.771 65.678 63.100 -0.323 0.000 0.879 66 P CB -0.946 30.688 31.700 -0.111 0.000 0.786 67 E N -2.516 117.620 120.200 -0.107 0.000 2.130 67 E HA -0.295 4.013 4.350 -0.070 0.000 0.196 67 E C 2.419 178.982 176.600 -0.062 0.000 0.998 67 E CA 3.065 59.432 56.400 -0.053 0.000 0.806 67 E CB -0.914 28.801 29.700 0.026 0.000 0.738 67 E HN 0.332 8.658 8.360 -0.056 0.000 0.459 68 F N 0.212 120.025 119.950 -0.228 0.000 2.234 68 F HA -0.132 4.343 4.527 -0.086 0.000 0.299 68 F C 1.300 176.956 175.800 -0.241 0.000 1.087 68 F CA 2.599 60.478 58.000 -0.201 0.000 1.340 68 F CB 0.231 39.084 39.000 -0.246 0.000 1.031 68 F HN -0.282 7.906 8.300 -0.017 0.102 0.500 69 L N -1.403 119.566 121.223 -0.422 0.000 2.017 69 L HA -0.502 3.594 4.340 -0.408 0.000 0.208 69 L C 1.850 178.530 176.870 -0.317 0.000 1.073 69 L CA 3.030 57.626 54.840 -0.407 0.000 0.745 69 L CB -0.891 40.942 42.059 -0.377 0.000 0.894 69 L HN -0.099 7.754 8.230 -0.396 0.139 0.432 70 T N 0.978 115.384 114.554 -0.247 0.000 2.607 70 T HA -0.381 3.882 4.350 -0.145 0.000 0.267 70 T C 2.029 176.618 174.700 -0.185 0.000 1.049 70 T CA 5.009 67.006 62.100 -0.172 0.000 1.162 70 T CB -0.042 68.751 68.868 -0.125 0.000 0.863 70 T HN -0.392 7.703 8.240 -0.241 0.000 0.424 71 M N -0.660 118.809 119.600 -0.219 0.000 2.279 71 M HA -0.319 4.078 4.480 -0.139 0.000 0.264 71 M C 2.070 178.207 176.300 -0.271 0.000 1.062 71 M CA 3.307 58.483 55.300 -0.205 0.000 1.099 71 M CB -0.351 32.141 32.600 -0.179 0.000 1.394 71 M HN -0.700 7.457 8.290 -0.221 0.000 0.426 72 M N 0.724 120.067 119.600 -0.428 0.000 2.349 72 M HA -0.136 4.128 4.480 -0.361 0.000 0.266 72 M C 1.185 177.398 176.300 -0.146 0.000 1.076 72 M CA 0.933 56.001 55.300 -0.386 0.000 1.126 72 M CB -0.294 31.945 32.600 -0.601 0.000 1.392 72 M HN -0.351 7.489 8.290 -0.520 0.138 0.440 73 A N -0.486 122.255 122.820 -0.131 0.000 2.016 73 A HA -0.173 4.130 4.320 -0.030 0.000 0.217 73 A C 2.036 179.582 177.584 -0.063 0.000 1.162 73 A CA 2.674 54.669 52.037 -0.069 0.000 0.662 73 A CB -0.775 18.177 19.000 -0.080 0.000 0.812 73 A HN 0.607 8.518 8.150 -0.184 0.129 0.450 74 R N -2.323 118.128 120.500 -0.081 0.000 2.115 74 R HA -0.287 4.023 4.340 -0.051 0.000 0.230 74 R C 1.917 178.187 176.300 -0.049 0.000 1.111 74 R CA 3.000 59.063 56.100 -0.061 0.000 0.976 74 R CB -0.076 30.183 30.300 -0.067 0.000 0.870 74 R HN -0.481 7.605 8.270 -0.110 0.119 0.445 75 K N -1.693 118.674 120.400 -0.056 0.000 2.076 75 K HA -0.149 4.151 4.320 -0.033 0.000 0.204 75 K C 1.400 177.989 176.600 -0.017 0.000 1.051 75 K CA 2.146 58.410 56.287 -0.038 0.000 0.949 75 K CB 0.408 32.879 32.500 -0.048 0.000 0.726 75 K HN -0.622 7.565 8.250 -0.077 0.016 0.443 76 M N -3.476 116.119 119.600 -0.009 0.000 2.541 76 M HA -0.053 4.437 4.480 0.016 0.000 0.252 76 M C -0.689 175.610 176.300 -0.002 0.000 1.125 76 M CA 0.463 55.770 55.300 0.012 0.000 1.091 76 M CB 1.002 33.629 32.600 0.046 0.000 1.420 76 M HN -0.730 7.549 8.290 -0.019 0.000 0.486 77 K N -1.743 118.648 120.400 -0.015 0.000 3.244 77 K HA -0.383 3.956 4.320 -0.025 -0.034 0.270 77 K C -1.210 175.378 176.600 -0.019 0.000 1.016 77 K CA 0.801 57.077 56.287 -0.019 0.000 0.754 77 K CB -2.569 29.923 32.500 -0.014 0.000 1.326 77 K HN 0.063 8.065 8.250 -0.022 0.234 0.465 78 D N -3.307 117.078 120.400 -0.024 0.000 4.413 78 D HA -0.328 4.290 4.640 -0.038 0.000 0.301 78 D C -0.251 176.036 176.300 -0.022 0.000 2.385 78 D CA 1.913 55.895 54.000 -0.029 0.000 1.073 78 D CB 0.080 40.861 40.800 -0.032 0.000 1.107 78 D HN -0.490 7.864 8.370 -0.027 0.000 1.283 79 T N -0.024 114.514 114.554 -0.026 0.000 2.861 79 T HA 0.164 4.506 4.350 -0.014 0.000 0.265 79 T C -0.036 174.657 174.700 -0.013 0.000 1.104 79 T CA -0.215 61.873 62.100 -0.019 0.000 0.987 79 T CB 0.696 69.548 68.868 -0.026 0.000 2.051 79 T HN 0.022 8.242 8.240 -0.032 0.000 0.570 80 D N -0.161 120.234 120.400 -0.008 0.000 2.338 80 D HA -0.099 4.538 4.640 -0.004 0.000 0.239 80 D C 0.778 177.076 176.300 -0.003 0.000 1.095 80 D CA 0.576 54.574 54.000 -0.003 0.000 0.888 80 D CB -0.478 40.322 40.800 0.001 0.000 0.899 80 D HN 0.119 8.484 8.370 -0.009 0.000 0.525 81 S N -1.761 113.934 115.700 -0.008 0.000 2.156 81 S HA -0.514 4.201 4.470 -0.018 -0.256 0.234 81 S C 0.891 175.492 174.600 0.002 0.000 1.141 81 S CA 3.275 61.469 58.200 -0.009 0.000 1.592 81 S CB -1.620 61.575 63.200 -0.007 0.000 2.054 81 S HN 0.362 8.534 8.310 -0.013 0.130 0.586 82 E N 0.269 120.477 120.200 0.015 0.000 2.339 82 E HA -0.457 3.926 4.350 0.055 0.000 0.201 82 E C 1.688 178.313 176.600 0.041 0.000 1.015 82 E CA 2.949 59.372 56.400 0.039 0.000 0.841 82 E CB -0.343 29.380 29.700 0.038 0.000 0.754 82 E HN -0.018 8.317 8.360 0.010 0.032 0.508 83 E N -1.573 118.636 120.200 0.014 0.000 2.042 83 E HA -0.170 4.194 4.350 0.024 0.000 0.189 83 E C 2.354 178.945 176.600 -0.014 0.000 0.974 83 E CA 2.898 59.301 56.400 0.005 0.000 0.806 83 E CB -0.797 28.894 29.700 -0.015 0.000 0.769 83 E HN -0.440 7.854 8.360 0.003 0.068 0.451 84 E N 0.255 120.437 120.200 -0.031 0.000 2.209 84 E HA -0.256 4.059 4.350 -0.059 0.000 0.196 84 E C 2.743 179.293 176.600 -0.084 0.000 0.993 84 E CA 2.798 59.165 56.400 -0.055 0.000 0.819 84 E CB -0.468 29.201 29.700 -0.052 0.000 0.745 84 E HN -0.567 7.777 8.360 -0.027 0.000 0.477 85 I N -0.580 119.953 120.570 -0.063 0.000 2.206 85 I HA -0.442 3.584 4.170 -0.240 0.000 0.239 85 I C 1.096 177.138 176.117 -0.124 0.000 1.078 85 I CA 3.866 65.091 61.300 -0.125 0.000 1.367 85 I CB 0.048 38.054 38.000 0.011 0.000 1.078 85 I HN -0.141 8.022 8.210 -0.024 0.033 0.413 86 R N -0.333 120.219 120.500 0.086 0.000 2.134 86 R HA -0.561 4.067 4.340 0.480 0.000 0.248 86 R C 2.147 178.457 176.300 0.016 0.000 1.143 86 R CA 4.008 60.229 56.100 0.201 0.000 0.957 86 R CB -0.412 29.997 30.300 0.182 0.000 0.867 86 R HN -0.615 7.712 8.270 0.094 0.000 0.441 87 E N -1.637 118.536 120.200 -0.044 0.000 2.106 87 E HA -0.266 4.038 4.350 -0.076 0.000 0.192 87 E C 1.768 178.290 176.600 -0.130 0.000 0.984 87 E CA 2.841 59.191 56.400 -0.083 0.000 0.806 87 E CB -0.065 29.593 29.700 -0.070 0.000 0.750 87 E HN -0.473 7.871 8.360 -0.028 -0.001 0.458 88 A N -0.715 121.982 122.820 -0.206 0.000 1.997 88 A HA -0.267 3.971 4.320 -0.136 0.000 0.221 88 A C 1.436 178.929 177.584 -0.153 0.000 1.172 88 A CA 2.705 54.595 52.037 -0.244 0.000 0.645 88 A CB -0.660 18.083 19.000 -0.429 0.000 0.813 88 A HN -0.505 7.431 8.150 -0.204 0.091 0.454 89 F N -4.124 115.832 119.950 0.010 0.000 2.149 89 F HA -0.268 4.364 4.527 0.175 0.000 0.294 89 F C 2.217 177.986 175.800 -0.051 0.000 1.095 89 F CA 2.545 60.534 58.000 -0.018 0.000 1.276 89 F CB -0.291 38.511 39.000 -0.331 0.000 1.023 89 F HN -0.820 7.152 8.300 -0.345 0.120 0.480 90 R N -0.537 119.922 120.500 -0.068 0.000 2.170 90 R HA -0.332 3.937 4.340 -0.118 0.000 0.242 90 R C 1.766 178.015 176.300 -0.084 0.000 1.145 90 R CA 2.687 58.726 56.100 -0.101 0.000 0.984 90 R CB -0.662 29.569 30.300 -0.115 0.000 0.869 90 R HN -0.620 7.512 8.270 -0.130 0.060 0.455 91 V N -3.031 116.796 119.914 -0.145 0.000 3.284 91 V HA -0.220 3.684 4.120 -0.361 0.000 0.273 91 V C 0.702 176.303 176.094 -0.821 0.000 1.178 91 V CA 2.605 64.615 62.300 -0.484 0.000 1.177 91 V CB -0.338 31.093 31.823 -0.654 0.000 0.793 91 V HN -0.471 7.636 8.190 -0.069 0.042 0.536 92 F N -3.505 116.427 119.950 -0.031 0.000 2.815 92 F HA 0.092 4.610 4.527 -0.014 0.000 0.328 92 F C -0.433 175.370 175.800 0.004 0.000 0.982 92 F CA 0.876 58.872 58.000 -0.007 0.000 1.154 92 F CB 1.694 40.705 39.000 0.018 0.000 0.980 92 F HN 0.113 8.263 8.300 0.124 0.224 0.603 93 D N 3.010 123.511 120.400 0.167 0.000 2.661 93 D HA -0.324 4.405 4.640 0.148 0.000 0.283 93 D C 0.362 176.710 176.300 0.080 0.000 1.470 93 D CA 0.917 54.985 54.000 0.113 0.000 1.126 93 D CB -0.419 40.415 40.800 0.057 0.000 1.145 93 D HN -0.598 7.779 8.370 0.162 0.090 0.572 94 K N 7.695 128.150 120.400 0.092 0.000 2.502 94 K HA -0.044 4.300 4.320 0.041 0.000 0.244 94 K C -0.258 176.377 176.600 0.058 0.000 1.249 94 K CA 0.060 56.384 56.287 0.062 0.000 1.193 94 K CB -0.975 31.563 32.500 0.064 0.000 1.674 94 K HN 0.070 8.390 8.250 0.117 0.000 0.302 95 D N 0.338 120.772 120.400 0.056 0.000 2.495 95 D HA -0.294 4.376 4.640 0.050 0.000 0.175 95 D C 0.569 176.915 176.300 0.076 0.000 1.040 95 D CA 1.704 55.737 54.000 0.055 0.000 1.049 95 D CB -0.508 40.317 40.800 0.041 0.000 1.105 95 D HN 0.198 8.538 8.370 0.052 0.061 0.457 96 G N -0.228 108.629 108.800 0.095 0.000 2.503 96 G HA2 -0.382 3.639 3.960 0.101 0.000 0.221 96 G HA3 -0.382 3.671 3.960 0.155 0.000 0.221 96 G C -0.228 174.762 174.900 0.151 0.000 1.131 96 G CA 0.375 45.551 45.100 0.126 0.000 0.756 96 G HN 0.332 8.555 8.290 0.093 0.123 0.572 97 N N -0.739 118.051 118.700 0.150 0.000 2.667 97 N HA -0.464 4.537 4.740 0.169 -0.160 0.263 97 N C -0.188 175.432 175.510 0.183 0.000 1.038 97 N CA 0.327 53.471 53.050 0.157 0.000 0.749 97 N CB -1.618 36.933 38.487 0.108 0.000 0.892 97 N HN -0.190 8.716 8.380 0.136 -0.444 0.546 98 G N -5.185 103.757 108.800 0.237 0.000 2.902 98 G HA2 -0.237 3.664 3.960 -0.098 0.000 0.215 98 G HA3 -0.237 3.790 3.960 0.112 0.000 0.215 98 G C -2.578 172.240 174.900 -0.136 0.000 0.976 98 G CA 0.235 45.370 45.100 0.058 0.000 0.794 98 G HN -0.101 8.487 8.290 0.310 -0.111 0.557 99 Y N -1.441 118.942 120.300 0.138 0.000 2.552 99 Y HA 0.601 5.351 4.550 0.047 -0.171 0.337 99 Y C -1.799 174.162 175.900 0.100 0.000 1.094 99 Y CA -0.578 57.569 58.100 0.079 0.000 1.028 99 Y CB 3.896 42.364 38.460 0.013 0.000 1.321 99 Y HN -0.888 7.584 8.280 0.319 0.000 0.456 100 I N -5.748 114.932 120.570 0.185 0.000 3.145 100 I HA 0.487 4.741 4.170 0.140 0.000 0.313 100 I C -2.595 173.542 176.117 0.033 0.000 1.122 100 I CA -2.734 58.630 61.300 0.106 0.000 0.987 100 I CB 3.880 41.921 38.000 0.069 0.000 1.236 100 I HN 0.550 8.731 8.210 0.129 0.106 0.453 101 S N 0.257 115.956 115.700 -0.002 0.000 2.576 101 S HA -0.072 4.496 4.470 -0.016 -0.108 0.276 101 S C 1.027 175.563 174.600 -0.106 0.000 1.339 101 S CA 0.035 58.211 58.200 -0.039 0.000 1.039 101 S CB 1.125 64.306 63.200 -0.031 0.000 0.902 101 S HN 0.050 8.370 8.310 0.016 0.000 0.516 102 A N 5.785 128.547 122.820 -0.097 0.000 1.968 102 A HA -0.162 4.032 4.320 -0.210 0.000 0.217 102 A C 1.166 178.680 177.584 -0.115 0.000 1.169 102 A CA 2.939 54.894 52.037 -0.136 0.000 0.638 102 A CB -0.418 18.523 19.000 -0.098 0.000 0.812 102 A HN 1.024 9.136 8.150 -0.064 0.000 0.446 103 A N -2.206 120.564 122.820 -0.082 0.000 1.835 103 A HA -0.278 4.011 4.320 -0.052 0.000 0.215 103 A C 2.094 179.625 177.584 -0.087 0.000 1.199 103 A CA 3.113 55.113 52.037 -0.062 0.000 0.615 103 A CB -0.766 18.215 19.000 -0.033 0.000 0.838 103 A HN -0.346 7.750 8.150 -0.068 0.013 0.444 104 E N -1.220 118.894 120.200 -0.142 0.000 2.070 104 E HA -0.379 3.867 4.350 -0.175 0.000 0.197 104 E C 2.436 178.817 176.600 -0.364 0.000 1.004 104 E CA 2.812 59.022 56.400 -0.317 0.000 0.805 104 E CB -0.620 28.742 29.700 -0.563 0.000 0.744 104 E HN -0.388 7.901 8.360 -0.117 0.000 0.451 105 L N -0.213 120.840 121.223 -0.284 0.000 1.997 105 L HA -0.450 3.851 4.340 -0.066 0.000 0.216 105 L C 1.467 178.317 176.870 -0.034 0.000 1.074 105 L CA 3.397 58.153 54.840 -0.139 0.000 0.763 105 L CB -0.098 41.824 42.059 -0.229 0.000 0.890 105 L HN -0.180 7.900 8.230 -0.256 -0.003 0.434 106 R N -3.064 117.407 120.500 -0.049 0.000 2.139 106 R HA -0.502 3.870 4.340 0.053 0.000 0.243 106 R C 2.253 178.568 176.300 0.025 0.000 1.145 106 R CA 3.330 59.434 56.100 0.006 0.000 0.976 106 R CB -0.331 29.955 30.300 -0.023 0.000 0.866 106 R HN -0.221 7.923 8.270 -0.091 0.071 0.449 107 H N -1.102 117.922 119.070 -0.077 0.000 2.389 107 H HA -0.214 4.332 4.556 -0.017 0.000 0.299 107 H C 2.383 177.696 175.328 -0.025 0.000 1.081 107 H CA 3.048 59.066 56.048 -0.051 0.000 1.345 107 H CB 0.066 29.779 29.762 -0.082 0.000 1.393 107 H HN -0.014 8.131 8.280 0.021 0.148 0.520 108 V N 0.864 120.838 119.914 0.099 0.000 2.392 108 V HA -0.428 3.733 4.120 0.069 0.000 0.249 108 V C 1.843 177.974 176.094 0.062 0.000 1.059 108 V CA 3.761 66.090 62.300 0.047 0.000 1.051 108 V CB -0.519 31.276 31.823 -0.047 0.000 0.658 108 V HN 0.010 8.092 8.190 0.009 0.113 0.455 109 M N -2.551 117.116 119.600 0.111 0.000 2.374 109 M HA -0.163 4.381 4.480 0.107 0.000 0.264 109 M C 2.071 178.411 176.300 0.067 0.000 1.067 109 M CA 1.483 56.849 55.300 0.109 0.000 1.103 109 M CB -1.601 31.085 32.600 0.143 0.000 1.402 109 M HN -0.294 7.964 8.290 0.126 0.108 0.444 110 T N 0.860 115.456 114.554 0.069 0.000 2.942 110 T HA -0.222 4.144 4.350 0.026 0.000 0.265 110 T C 1.511 176.251 174.700 0.066 0.000 1.062 110 T CA 3.546 65.675 62.100 0.049 0.000 1.139 110 T CB -0.300 68.577 68.868 0.015 0.000 0.883 110 T HN -0.093 8.029 8.240 0.088 0.171 0.468 111 N N 0.864 119.619 118.700 0.091 0.000 2.135 111 N HA -0.185 4.593 4.740 0.063 0.000 0.186 111 N C 1.528 177.049 175.510 0.019 0.000 1.027 111 N CA 2.748 55.833 53.050 0.058 0.000 0.849 111 N CB 0.187 38.706 38.487 0.053 0.000 1.002 111 N HN -0.677 7.672 8.380 0.117 0.102 0.425 112 L N -2.766 118.461 121.223 0.007 0.000 2.005 112 L HA -0.170 4.160 4.340 -0.017 0.000 0.207 112 L C 1.087 177.960 176.870 0.005 0.000 1.072 112 L CA 1.248 56.084 54.840 -0.007 0.000 0.744 112 L CB 0.245 42.296 42.059 -0.013 0.000 0.895 112 L HN -0.528 7.710 8.230 0.012 0.000 0.433 113 G N -2.090 106.720 108.800 0.016 0.000 2.392 113 G HA2 -0.351 3.676 3.960 0.019 0.000 0.290 113 G HA3 -0.351 3.615 3.960 0.011 0.000 0.290 113 G C 0.004 174.909 174.900 0.008 0.000 1.032 113 G CA 0.201 45.310 45.100 0.014 0.000 1.269 113 G HN -0.421 7.884 8.290 0.025 0.000 0.511 114 E N 0.629 120.835 120.200 0.011 0.000 2.110 114 E HA -0.085 4.265 4.350 0.001 0.000 0.220 114 E C 0.334 176.936 176.600 0.003 0.000 0.893 114 E CA 1.414 57.817 56.400 0.005 0.000 1.027 114 E CB 0.734 30.437 29.700 0.005 0.000 1.017 114 E HN 0.364 8.735 8.360 0.019 0.000 0.522 115 K N -2.985 117.416 120.400 0.002 0.000 2.625 115 K HA 0.185 4.505 4.320 0.001 0.000 0.190 115 K C -1.512 175.088 176.600 0.001 0.000 1.174 115 K CA 0.030 56.317 56.287 -0.000 0.000 1.103 115 K CB 0.440 32.937 32.500 -0.004 0.000 0.900 115 K HN 0.154 8.405 8.250 0.002 0.000 0.540 116 L N 0.834 122.061 121.223 0.006 0.000 2.321 116 L HA 0.306 4.649 4.340 0.004 0.000 0.272 116 L C 0.198 177.079 176.870 0.017 0.000 1.050 116 L CA -1.115 53.730 54.840 0.009 0.000 0.893 116 L CB -0.835 41.230 42.059 0.011 0.000 1.272 116 L HN -0.391 7.845 8.230 0.010 0.000 0.435 117 T N 3.206 117.767 114.554 0.012 0.000 2.788 117 T HA -0.216 4.140 4.350 0.011 0.000 0.333 117 T C 0.775 175.486 174.700 0.017 0.000 1.090 117 T CA -0.507 61.600 62.100 0.012 0.000 1.094 117 T CB 2.131 71.003 68.868 0.007 0.000 0.999 117 T HN 0.111 8.355 8.240 0.007 0.000 0.549 118 D N 3.169 123.576 120.400 0.013 0.000 2.170 118 D HA -0.392 4.262 4.640 0.022 0.000 0.193 118 D C 2.196 178.508 176.300 0.019 0.000 1.004 118 D CA 3.780 57.789 54.000 0.015 0.000 0.860 118 D CB -0.312 40.490 40.800 0.004 0.000 0.931 118 D HN 0.404 8.778 8.370 0.008 0.000 0.448 119 E N -1.124 119.085 120.200 0.014 0.000 2.077 119 E HA -0.342 4.016 4.350 0.014 0.000 0.193 119 E C 2.371 178.982 176.600 0.019 0.000 0.989 119 E CA 3.159 59.567 56.400 0.014 0.000 0.800 119 E CB -0.483 29.222 29.700 0.009 0.000 0.746 119 E HN -0.507 7.849 8.360 0.010 0.010 0.452 120 E N -0.557 119.654 120.200 0.019 0.000 2.047 120 E HA -0.197 4.161 4.350 0.014 0.000 0.191 120 E C 2.780 179.402 176.600 0.036 0.000 0.987 120 E CA 2.631 59.043 56.400 0.019 0.000 0.799 120 E CB -0.234 29.473 29.700 0.011 0.000 0.752 120 E HN -0.345 7.932 8.360 0.016 0.092 0.449 121 V N -1.151 118.793 119.914 0.051 0.000 2.720 121 V HA -0.395 3.794 4.120 0.114 0.000 0.256 121 V C 1.645 177.801 176.094 0.104 0.000 1.082 121 V CA 4.224 66.583 62.300 0.099 0.000 1.101 121 V CB -0.447 31.441 31.823 0.108 0.000 0.693 121 V HN 0.264 8.479 8.190 0.042 0.000 0.479 122 D N 0.408 120.846 120.400 0.063 0.000 2.091 122 D HA -0.288 4.385 4.640 0.055 0.000 0.199 122 D C 1.813 178.145 176.300 0.053 0.000 0.980 122 D CA 3.847 57.877 54.000 0.051 0.000 0.831 122 D CB 0.041 40.859 40.800 0.030 0.000 0.987 122 D HN 0.070 8.239 8.370 0.048 0.229 0.460 123 E N -0.302 119.923 120.200 0.042 0.000 2.219 123 E HA -0.312 4.056 4.350 0.030 0.000 0.198 123 E C 2.356 178.987 176.600 0.052 0.000 0.998 123 E CA 2.393 58.815 56.400 0.036 0.000 0.818 123 E CB -0.322 29.392 29.700 0.023 0.000 0.741 123 E HN -0.364 8.018 8.360 0.035 0.000 0.477 124 M N -1.607 118.038 119.600 0.075 0.000 2.155 124 M HA -0.220 4.306 4.480 0.077 0.000 0.258 124 M C 2.187 178.596 176.300 0.183 0.000 1.092 124 M CA 3.328 58.695 55.300 0.112 0.000 1.153 124 M CB 0.523 33.187 32.600 0.107 0.000 1.316 124 M HN -0.680 7.529 8.290 0.074 0.126 0.431 125 I N -0.941 119.761 120.570 0.221 0.000 2.502 125 I HA -0.504 3.768 4.170 0.170 0.000 0.258 125 I C 2.624 178.785 176.117 0.073 0.000 1.172 125 I CA 3.212 64.600 61.300 0.147 0.000 1.430 125 I CB -0.547 37.502 38.000 0.082 0.000 1.086 125 I HN 0.323 8.559 8.210 0.224 0.109 0.440 126 R N 0.241 120.782 120.500 0.069 0.000 2.096 126 R HA -0.237 4.119 4.340 0.027 0.000 0.235 126 R C 0.188 176.512 176.300 0.040 0.000 1.127 126 R CA 2.136 58.261 56.100 0.041 0.000 0.968 126 R CB 0.289 30.610 30.300 0.035 0.000 0.861 126 R HN -0.063 8.198 8.270 0.081 0.058 0.440 127 E N -4.312 115.923 120.200 0.058 0.000 4.170 127 E HA 0.197 4.570 4.350 0.040 0.000 0.215 127 E C -1.150 175.496 176.600 0.078 0.000 1.119 127 E CA -1.462 54.969 56.400 0.052 0.000 1.396 127 E CB -0.695 29.028 29.700 0.038 0.000 1.182 127 E HN -0.140 8.147 8.360 0.075 0.118 0.438 128 A N 1.783 124.667 122.820 0.107 0.000 2.426 128 A HA -0.095 4.341 4.320 0.194 0.000 0.247 128 A C -1.189 176.460 177.584 0.108 0.000 1.389 128 A CA -0.699 51.440 52.037 0.169 0.000 1.129 128 A CB -1.421 17.715 19.000 0.228 0.000 0.928 128 A HN -0.372 7.830 8.150 0.087 0.000 0.557 129 N N -3.059 115.685 118.700 0.075 0.000 2.814 129 N HA -0.348 4.421 4.740 0.048 0.000 0.247 129 N C -1.443 174.108 175.510 0.068 0.000 1.089 129 N CA 0.261 53.349 53.050 0.064 0.000 0.682 129 N CB -0.838 37.691 38.487 0.071 0.000 0.970 129 N HN -0.158 8.116 8.380 0.066 0.145 0.554 130 I N -2.869 117.728 120.570 0.045 0.000 2.934 130 I HA 0.030 4.227 4.170 0.044 0.000 0.315 130 I C -0.075 176.044 176.117 0.003 0.000 0.997 130 I CA 0.275 61.590 61.300 0.026 0.000 1.184 130 I CB 1.235 39.241 38.000 0.010 0.000 1.400 130 I HN -0.483 7.750 8.210 0.039 0.000 0.549 131 D N 0.412 120.799 120.400 -0.022 0.000 1.863 131 D HA -0.007 4.621 4.640 -0.020 0.000 0.459 131 D C 0.627 176.900 176.300 -0.045 0.000 0.993 131 D CA 0.558 54.538 54.000 -0.033 0.000 0.982 131 D CB 0.709 41.483 40.800 -0.044 0.000 1.764 131 D HN 0.446 8.797 8.370 -0.032 0.000 0.538 132 G N 0.772 109.533 108.800 -0.065 0.000 3.022 132 G HA2 -0.084 3.842 3.960 -0.057 0.000 0.157 132 G HA3 -0.084 3.826 3.960 -0.083 0.000 0.157 132 G C 0.096 174.971 174.900 -0.043 0.000 1.691 132 G CA -0.106 44.956 45.100 -0.063 0.000 1.079 132 G HN -0.219 8.021 8.290 -0.082 0.000 0.549 133 D N -1.167 119.208 120.400 -0.041 0.000 2.154 133 D HA -0.109 4.517 4.640 -0.024 0.000 0.211 133 D C 1.170 177.455 176.300 -0.025 0.000 0.977 133 D CA 1.101 55.084 54.000 -0.028 0.000 0.869 133 D CB 0.453 41.239 40.800 -0.024 0.000 1.022 133 D HN -0.090 8.251 8.370 -0.049 0.000 0.461 134 G N -1.163 107.621 108.800 -0.027 0.000 5.432 134 G HA2 0.020 3.965 3.960 -0.026 0.000 0.221 134 G HA3 0.020 3.965 3.960 -0.026 0.000 0.221 134 G C -1.722 173.163 174.900 -0.025 0.000 0.809 134 G CA -0.111 44.973 45.100 -0.026 0.000 0.700 134 G HN -0.197 8.075 8.290 -0.030 0.000 0.367 135 Q N -0.600 119.189 119.800 -0.018 0.000 2.368 135 Q HA 0.318 4.820 4.340 0.034 -0.141 0.237 135 Q C -1.063 174.987 176.000 0.084 0.000 0.987 135 Q CA -0.304 55.516 55.803 0.028 0.000 0.896 135 Q CB 1.788 30.504 28.738 -0.037 0.000 1.241 135 Q HN -0.350 7.900 8.270 -0.034 0.000 0.485 136 V N -2.016 118.003 119.914 0.174 0.000 2.711 136 V HA 0.151 4.328 4.120 0.096 0.000 0.304 136 V C -1.550 174.500 176.094 -0.073 0.000 1.097 136 V CA -0.939 61.387 62.300 0.044 0.000 0.906 136 V CB 3.235 34.907 31.823 -0.251 0.000 1.015 136 V HN 0.277 8.599 8.190 0.221 0.000 0.427 137 N N 7.024 125.548 118.700 -0.293 0.000 2.670 137 N HA 0.017 3.871 4.740 -1.818 -0.205 0.296 137 N C 1.381 176.520 175.510 -0.620 0.000 1.216 137 N CA -0.830 51.620 53.050 -1.000 0.000 1.123 137 N CB -0.423 37.587 38.487 -0.794 0.000 1.459 137 N HN 0.634 9.012 8.380 -0.003 0.000 0.509 138 Y N 4.050 124.012 120.300 -0.562 0.000 2.172 138 Y HA -0.588 3.406 4.550 -0.928 0.000 0.280 138 Y C 1.002 176.648 175.900 -0.423 0.000 1.209 138 Y CA 2.954 60.619 58.100 -0.724 0.000 1.171 138 Y CB -0.770 37.227 38.460 -0.771 0.000 0.965 138 Y HN 0.469 8.510 8.280 -0.352 0.028 0.520 139 E N -1.763 117.566 120.200 -1.453 0.000 2.070 139 E HA -0.476 3.457 4.350 -0.694 0.000 0.197 139 E C 2.563 178.957 176.600 -0.343 0.000 1.004 139 E CA 3.185 59.043 56.400 -0.904 0.000 0.805 139 E CB -0.989 28.199 29.700 -0.853 0.000 0.744 139 E HN 0.241 7.483 8.360 -1.834 0.017 0.451 140 E N -1.088 118.926 120.200 -0.311 0.000 2.152 140 E HA -0.231 4.048 4.350 -0.118 0.000 0.192 140 E C 2.394 178.977 176.600 -0.029 0.000 0.983 140 E CA 2.320 58.642 56.400 -0.131 0.000 0.818 140 E CB -0.164 29.475 29.700 -0.103 0.000 0.758 140 E HN 0.000 8.003 8.360 -0.443 0.092 0.467 141 F N 0.295 120.114 119.950 -0.219 0.000 2.325 141 F HA -0.229 4.253 4.527 -0.075 0.000 0.299 141 F C 1.611 177.420 175.800 0.015 0.000 1.090 141 F CA 3.299 61.220 58.000 -0.132 0.000 1.392 141 F CB 0.161 38.987 39.000 -0.289 0.000 1.053 141 F HN -0.331 7.829 8.300 -0.028 0.123 0.521 142 V N -1.553 118.464 119.914 0.173 0.000 2.358 142 V HA -0.517 3.863 4.120 0.434 0.000 0.246 142 V C 1.180 177.333 176.094 0.098 0.000 1.047 142 V CA 3.663 66.123 62.300 0.267 0.000 1.035 142 V CB -0.236 31.775 31.823 0.313 0.000 0.658 142 V HN 0.142 8.233 8.190 0.079 0.146 0.452 143 Q N -3.843 115.971 119.800 0.023 0.000 2.259 143 Q HA -0.102 4.241 4.340 0.005 0.000 0.201 143 Q C 2.514 178.481 176.000 -0.055 0.000 0.938 143 Q CA 1.026 56.822 55.803 -0.012 0.000 0.872 143 Q CB 0.617 29.343 28.738 -0.021 0.000 0.971 143 Q HN -0.818 7.456 8.270 0.006 0.000 0.494 144 M N 0.884 120.428 119.600 -0.094 0.000 2.629 144 M HA -0.257 4.163 4.480 -0.099 0.000 0.257 144 M C 0.930 177.108 176.300 -0.202 0.000 1.071 144 M CA 2.911 58.126 55.300 -0.142 0.000 1.077 144 M CB -0.093 32.406 32.600 -0.170 0.000 1.423 144 M HN 0.185 8.319 8.290 -0.082 0.107 0.508 145 M N -2.206 117.276 119.600 -0.197 0.000 2.562 145 M HA -0.054 4.264 4.480 -0.270 0.000 0.257 145 M C 0.723 176.966 176.300 -0.096 0.000 1.099 145 M CA 1.308 56.496 55.300 -0.187 0.000 1.099 145 M CB -0.249 32.284 32.600 -0.112 0.000 1.427 145 M HN -0.156 7.965 8.290 -0.140 0.085 0.489 146 T N -0.331 114.181 114.554 -0.070 0.000 3.056 146 T HA 0.106 4.433 4.350 -0.039 0.000 0.243 146 T C 0.944 175.618 174.700 -0.044 0.000 0.995 146 T CA 0.531 62.605 62.100 -0.043 0.000 1.091 146 T CB 1.425 70.278 68.868 -0.024 0.000 0.990 146 T HN -0.177 7.836 8.240 -0.073 0.183 0.464 147 A N 2.553 125.344 122.820 -0.049 0.000 5.920 147 A HA -0.413 3.883 4.320 -0.041 0.000 0.295 147 A C -1.101 176.466 177.584 -0.029 0.000 1.933 147 A CA 1.088 53.100 52.037 -0.042 0.000 0.728 147 A CB -0.907 18.064 19.000 -0.048 0.000 1.235 147 A HN -0.376 7.741 8.150 -0.055 0.000 0.386 148 K N 0.000 120.385 120.400 -0.025 0.000 2.780 148 K HA 0.000 4.310 4.320 -0.016 0.000 0.191 148 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 148 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 148 K HN 0.000 8.234 8.250 -0.027 0.000 0.543