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 1ug7_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMSE VTRSLLQRWG ASLRRGADFD SWGQLVEAID EYQILARHLQ DATA SEQUENCE KEAQAQHNNS EFTEEQKKTI GKIATCLELR SAALQSTQSQ EEFKLEDLKK DATA SEQUENCE LEPILKNILT YNKEFPFDVQ PISGPSSG 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N -1.614 114.088 115.700 0.004 0.000 3.984 2 S HA 0.109 4.582 4.470 0.004 0.000 0.221 2 S C 1.146 175.747 174.600 0.001 0.000 1.149 2 S CA 0.399 58.603 58.200 0.006 0.000 0.950 2 S CB 0.535 63.743 63.200 0.014 0.000 1.216 2 S HN 0.064 8.376 8.310 0.004 0.000 0.547 3 S N 2.613 118.314 115.700 0.001 0.000 2.365 3 S HA -0.177 4.285 4.470 -0.014 0.000 0.221 3 S C 1.398 175.988 174.600 -0.017 0.000 1.037 3 S CA 1.501 59.695 58.200 -0.010 0.000 1.060 3 S CB 0.047 63.242 63.200 -0.009 0.000 0.974 3 S HN 0.125 8.438 8.310 0.006 0.000 0.427 4 G N 0.461 109.254 108.800 -0.012 0.000 2.134 4 G HA2 -0.155 3.800 3.960 -0.009 0.000 0.225 4 G HA3 -0.155 3.795 3.960 -0.017 0.000 0.225 4 G C -0.997 173.895 174.900 -0.012 0.000 1.944 4 G CA -0.438 44.654 45.100 -0.013 0.000 1.512 4 G HN 0.076 8.361 8.290 -0.007 0.000 0.493 5 S N 3.034 118.723 115.700 -0.018 0.000 2.503 5 S HA 0.164 4.628 4.470 -0.010 0.000 0.301 5 S C -0.518 174.070 174.600 -0.019 0.000 1.087 5 S CA -0.691 57.500 58.200 -0.015 0.000 1.042 5 S CB 1.274 64.465 63.200 -0.015 0.000 1.043 5 S HN 0.044 8.339 8.310 -0.024 0.000 0.489 6 S N 4.783 120.476 115.700 -0.011 0.000 2.549 6 S HA 0.085 4.548 4.470 -0.013 0.000 0.283 6 S C 0.886 175.477 174.600 -0.015 0.000 1.320 6 S CA 1.114 59.309 58.200 -0.010 0.000 1.058 6 S CB 0.377 63.577 63.200 0.001 0.000 0.882 6 S HN 0.016 8.322 8.310 -0.007 0.000 0.498 7 G N 5.651 114.439 108.800 -0.021 0.000 2.039 7 G HA2 -0.102 3.853 3.960 -0.008 0.000 0.207 7 G HA3 -0.102 3.847 3.960 -0.019 0.000 0.207 7 G C -1.865 173.001 174.900 -0.056 0.000 1.133 7 G CA -0.417 44.669 45.100 -0.023 0.000 1.296 7 G HN 0.287 8.563 8.290 -0.022 0.000 0.459 8 M N 2.287 121.849 119.600 -0.063 0.000 2.272 8 M HA 0.366 4.752 4.480 -0.156 0.000 0.240 8 M C -0.231 176.019 176.300 -0.083 0.000 0.991 8 M CA -0.357 54.882 55.300 -0.102 0.000 1.008 8 M CB 1.404 33.953 32.600 -0.084 0.000 2.221 8 M HN 0.182 8.446 8.290 -0.045 0.000 0.469 9 S N 5.639 121.280 115.700 -0.098 0.000 2.427 9 S HA -0.265 4.172 4.470 -0.055 0.000 0.231 9 S C -0.005 174.560 174.600 -0.059 0.000 1.045 9 S CA 2.682 60.839 58.200 -0.071 0.000 1.154 9 S CB 0.436 63.591 63.200 -0.075 0.000 1.093 9 S HN 0.590 8.824 8.310 -0.127 0.000 0.422 10 E N -6.619 113.539 120.200 -0.070 0.000 1.187 10 E HA -0.083 4.240 4.350 -0.045 0.000 0.208 10 E C 0.263 176.829 176.600 -0.058 0.000 1.023 10 E CA 0.160 56.529 56.400 -0.052 0.000 0.949 10 E CB 0.010 29.687 29.700 -0.037 0.000 4.811 10 E HN -0.124 8.181 8.360 -0.093 0.000 0.630 11 V N -2.754 117.118 119.914 -0.071 0.000 2.548 11 V HA -0.115 3.967 4.120 -0.063 0.000 0.249 11 V C 1.265 177.305 176.094 -0.090 0.000 1.055 11 V CA 2.973 65.228 62.300 -0.074 0.000 1.065 11 V CB -0.809 30.972 31.823 -0.069 0.000 0.681 11 V HN -0.045 8.100 8.190 -0.074 0.000 0.462 12 T N 2.088 116.568 114.554 -0.122 0.000 2.803 12 T HA -0.347 3.965 4.350 -0.063 0.000 0.269 12 T C 1.490 176.186 174.700 -0.007 0.000 1.052 12 T CA 5.440 67.461 62.100 -0.132 0.000 1.136 12 T CB -0.392 68.225 68.868 -0.419 0.000 0.864 12 T HN 0.018 8.160 8.240 -0.145 0.011 0.467 13 R N -0.294 120.191 120.500 -0.026 0.000 2.090 13 R HA -0.197 4.175 4.340 0.054 0.000 0.228 13 R C 1.919 178.218 176.300 -0.002 0.000 1.110 13 R CA 3.371 59.478 56.100 0.012 0.000 0.973 13 R CB -0.063 30.237 30.300 0.000 0.000 0.869 13 R HN -0.678 7.428 8.270 -0.053 0.132 0.440 14 S N -0.025 115.650 115.700 -0.041 0.000 2.423 14 S HA -0.211 4.238 4.470 -0.035 0.000 0.231 14 S C 1.673 176.200 174.600 -0.122 0.000 1.014 14 S CA 3.072 61.235 58.200 -0.062 0.000 0.965 14 S CB -0.483 62.675 63.200 -0.070 0.000 0.785 14 S HN -0.734 7.437 8.310 -0.051 0.108 0.495 15 L N 1.791 122.899 121.223 -0.191 0.000 1.973 15 L HA -0.308 3.669 4.340 -0.604 0.000 0.208 15 L C 1.513 178.234 176.870 -0.248 0.000 1.073 15 L CA 3.231 57.775 54.840 -0.492 0.000 0.746 15 L CB -0.100 41.511 42.059 -0.746 0.000 0.891 15 L HN -0.531 7.488 8.230 -0.130 0.133 0.433 16 L N -3.760 117.510 121.223 0.079 0.000 2.211 16 L HA -0.542 4.123 4.340 0.541 0.000 0.216 16 L C 2.594 179.577 176.870 0.188 0.000 1.092 16 L CA 3.029 58.042 54.840 0.288 0.000 0.767 16 L CB -0.954 41.260 42.059 0.259 0.000 0.894 16 L HN -0.571 7.729 8.230 0.118 0.000 0.437 17 Q N -1.225 118.622 119.800 0.078 0.000 1.946 17 Q HA -0.297 4.092 4.340 0.082 0.000 0.199 17 Q C 2.329 178.368 176.000 0.066 0.000 0.979 17 Q CA 3.279 59.119 55.803 0.061 0.000 0.834 17 Q CB -0.233 28.518 28.738 0.022 0.000 0.899 17 Q HN -0.497 7.649 8.270 0.024 0.139 0.431 18 R N -0.257 120.244 120.500 0.002 0.000 2.139 18 R HA -0.335 4.024 4.340 0.031 0.000 0.243 18 R C 2.574 178.949 176.300 0.125 0.000 1.145 18 R CA 2.737 58.844 56.100 0.012 0.000 0.976 18 R CB -0.982 29.274 30.300 -0.073 0.000 0.866 18 R HN -0.230 8.006 8.270 -0.056 0.000 0.449 19 W N -0.966 120.356 121.300 0.036 0.000 2.381 19 W HA -0.090 4.569 4.660 -0.001 0.000 0.321 19 W C 2.928 179.455 176.519 0.014 0.000 1.196 19 W CA 1.396 58.751 57.345 0.016 0.000 1.304 19 W CB -0.793 28.677 29.460 0.017 0.000 1.166 19 W HN 0.726 8.854 8.180 0.130 0.131 0.473 20 G N -2.198 106.767 108.800 0.275 0.000 2.499 20 G HA2 -0.413 3.630 3.960 0.139 0.000 0.221 20 G HA3 -0.413 3.632 3.960 0.141 0.000 0.221 20 G C 0.650 175.621 174.900 0.117 0.000 1.109 20 G CA 2.051 47.247 45.100 0.160 0.000 0.749 20 G HN 0.258 8.614 8.290 0.308 0.120 0.568 21 A N 0.293 123.184 122.820 0.118 0.000 2.016 21 A HA -0.039 4.320 4.320 0.065 0.000 0.217 21 A C 1.899 179.529 177.584 0.077 0.000 1.162 21 A CA 2.300 54.386 52.037 0.081 0.000 0.662 21 A CB -0.604 18.436 19.000 0.068 0.000 0.812 21 A HN 0.284 8.434 8.150 0.141 0.085 0.450 22 S N 0.351 116.112 115.700 0.101 0.000 2.335 22 S HA -0.271 4.235 4.470 0.060 0.000 0.217 22 S C 1.749 176.387 174.600 0.062 0.000 1.032 22 S CA 3.283 61.526 58.200 0.073 0.000 0.985 22 S CB 0.095 63.340 63.200 0.073 0.000 0.896 22 S HN 0.100 8.333 8.310 0.143 0.163 0.445 23 L N 1.692 122.973 121.223 0.096 0.000 1.971 23 L HA -0.386 4.088 4.340 0.223 0.000 0.215 23 L C 0.767 177.699 176.870 0.103 0.000 1.072 23 L CA 3.473 58.397 54.840 0.141 0.000 0.758 23 L CB -0.364 41.768 42.059 0.122 0.000 0.889 23 L HN -0.619 7.674 8.230 0.105 0.000 0.433 24 R N -2.739 117.801 120.500 0.066 0.000 2.134 24 R HA -0.483 3.877 4.340 0.033 0.000 0.248 24 R C 2.252 178.528 176.300 -0.040 0.000 1.143 24 R CA 3.516 59.631 56.100 0.025 0.000 0.957 24 R CB -0.374 29.942 30.300 0.026 0.000 0.867 24 R HN -0.508 7.806 8.270 0.074 0.000 0.441 25 R N -1.303 119.175 120.500 -0.038 0.000 2.055 25 R HA -0.204 4.032 4.340 -0.299 -0.075 0.228 25 R C 2.403 178.673 176.300 -0.050 0.000 1.143 25 R CA 3.290 59.310 56.100 -0.133 0.000 0.945 25 R CB -0.019 30.294 30.300 0.021 0.000 0.841 25 R HN -0.588 7.614 8.270 0.012 0.075 0.429 26 G N -2.094 106.726 108.800 0.033 0.000 2.626 26 G HA2 -0.379 3.419 3.960 -0.270 0.000 0.224 26 G HA3 -0.379 3.156 3.960 -0.708 0.000 0.224 26 G C 0.831 175.643 174.900 -0.147 0.000 1.095 26 G CA 2.257 47.187 45.100 -0.284 0.000 0.738 26 G HN 0.612 8.784 8.290 0.011 0.125 0.600 27 A N 0.924 123.746 122.820 0.003 0.000 1.861 27 A HA -0.029 4.392 4.320 0.167 0.000 0.212 27 A C 1.389 178.818 177.584 -0.259 0.000 1.199 27 A CA 1.571 53.617 52.037 0.016 0.000 0.613 27 A CB 0.011 19.038 19.000 0.046 0.000 0.846 27 A HN -0.213 7.803 8.150 -0.001 0.134 0.446 28 D N -0.364 119.732 120.400 -0.506 0.000 2.170 28 D HA -0.428 3.732 4.640 -0.800 0.000 0.193 28 D C 2.091 177.331 176.300 -1.766 0.000 1.004 28 D CA 2.844 56.156 54.000 -1.146 0.000 0.860 28 D CB -0.833 39.163 40.800 -1.341 0.000 0.931 28 D HN -0.493 7.586 8.370 -0.377 0.064 0.448 29 F N -1.367 117.989 119.950 -0.991 0.000 2.075 29 F HA -0.446 3.684 4.527 -0.662 0.000 0.297 29 F C 2.279 177.886 175.800 -0.323 0.000 1.113 29 F CA 4.427 62.057 58.000 -0.616 0.000 1.218 29 F CB -0.497 38.277 39.000 -0.377 0.000 0.984 29 F HN -0.484 7.391 8.300 -0.706 0.002 0.472 30 D N -0.197 120.187 120.400 -0.025 0.000 2.156 30 D HA -0.417 4.272 4.640 0.081 0.000 0.190 30 D C 2.240 178.551 176.300 0.018 0.000 0.998 30 D CA 3.590 57.613 54.000 0.038 0.000 0.842 30 D CB -0.315 40.537 40.800 0.087 0.000 0.974 30 D HN -0.782 7.525 8.370 -0.005 0.060 0.447 31 S N -0.359 115.309 115.700 -0.053 0.000 2.389 31 S HA -0.335 4.173 4.470 0.063 0.000 0.229 31 S C 1.950 176.662 174.600 0.187 0.000 1.048 31 S CA 3.276 61.498 58.200 0.038 0.000 1.117 31 S CB 0.018 63.229 63.200 0.018 0.000 1.020 31 S HN -0.354 7.883 8.310 -0.122 0.000 0.430 32 W N -1.904 119.410 121.300 0.023 0.000 2.289 32 W HA -0.220 4.444 4.660 0.008 0.000 0.328 32 W C 1.420 177.963 176.519 0.041 0.000 1.241 32 W CA 0.417 57.773 57.345 0.019 0.000 1.221 32 W CB 0.055 29.513 29.460 -0.003 0.000 1.175 32 W HN -0.467 7.596 8.180 -0.196 0.000 0.457 33 G N -6.004 102.976 108.800 0.299 0.000 3.715 33 G HA2 -0.130 3.991 3.960 0.143 0.000 0.228 33 G HA3 -0.130 3.932 3.960 0.169 0.000 0.228 33 G C -1.403 173.607 174.900 0.184 0.000 1.825 33 G CA -0.165 45.049 45.100 0.189 0.000 1.134 33 G HN 0.022 8.417 8.290 0.321 0.087 0.556 34 Q N 1.180 121.105 119.800 0.208 0.000 2.769 34 Q HA 0.425 4.853 4.340 0.147 0.000 0.375 34 Q C -0.057 175.978 176.000 0.060 0.000 0.996 34 Q CA -1.866 54.050 55.803 0.189 0.000 1.042 34 Q CB -0.453 28.533 28.738 0.414 0.000 1.329 34 Q HN 0.383 8.627 8.270 0.204 0.148 0.427 35 L N -0.147 121.103 121.223 0.045 0.000 1.990 35 L HA -0.414 3.947 4.340 0.035 0.000 0.213 35 L C 1.785 178.622 176.870 -0.056 0.000 1.072 35 L CA 3.726 58.576 54.840 0.016 0.000 0.755 35 L CB -0.816 41.265 42.059 0.037 0.000 0.889 35 L HN -0.264 8.005 8.230 0.066 0.000 0.432 36 V N -0.744 119.137 119.914 -0.054 0.000 2.218 36 V HA -0.585 3.494 4.120 -0.069 0.000 0.251 36 V C 1.853 177.825 176.094 -0.203 0.000 1.057 36 V CA 5.206 67.452 62.300 -0.090 0.000 1.022 36 V CB -0.759 31.030 31.823 -0.058 0.000 0.645 36 V HN -0.305 7.873 8.190 -0.019 0.000 0.451 37 E N -1.433 118.593 120.200 -0.290 0.000 2.114 37 E HA -0.448 3.636 4.350 -0.443 0.000 0.199 37 E C 2.152 178.233 176.600 -0.865 0.000 1.008 37 E CA 3.498 59.538 56.400 -0.601 0.000 0.810 37 E CB -0.319 28.910 29.700 -0.784 0.000 0.739 37 E HN 0.102 8.347 8.360 -0.192 0.000 0.456 38 A N 0.221 122.603 122.820 -0.729 0.000 1.849 38 A HA -0.419 3.338 4.320 -0.939 0.000 0.217 38 A C 1.835 179.048 177.584 -0.619 0.000 1.202 38 A CA 3.361 54.978 52.037 -0.699 0.000 0.629 38 A CB -0.589 18.253 19.000 -0.263 0.000 0.834 38 A HN 0.464 8.150 8.150 -0.468 0.183 0.447 39 I N -0.388 120.059 120.570 -0.205 0.000 2.091 39 I HA -0.648 3.682 4.170 0.266 0.000 0.240 39 I C 2.000 178.049 176.117 -0.112 0.000 1.046 39 I CA 4.607 65.902 61.300 -0.007 0.000 1.306 39 I CB -0.440 37.558 38.000 -0.004 0.000 1.018 39 I HN 0.551 8.570 8.210 -0.136 0.109 0.404 40 D N -0.760 119.522 120.400 -0.198 0.000 2.177 40 D HA -0.463 4.107 4.640 -0.117 0.000 0.189 40 D C 2.134 178.307 176.300 -0.212 0.000 1.002 40 D CA 4.279 58.167 54.000 -0.187 0.000 0.845 40 D CB -0.087 40.579 40.800 -0.223 0.000 0.960 40 D HN -0.432 7.807 8.370 -0.219 0.000 0.447 41 E N -0.034 119.951 120.200 -0.358 0.000 2.035 41 E HA -0.401 3.809 4.350 -0.234 0.000 0.204 41 E C 2.475 178.956 176.600 -0.198 0.000 1.025 41 E CA 3.085 59.288 56.400 -0.327 0.000 0.835 41 E CB -0.346 29.076 29.700 -0.462 0.000 0.764 41 E HN -0.187 7.871 8.360 -0.504 0.000 0.457 42 Y N -1.553 118.669 120.300 -0.131 0.000 2.030 42 Y HA -0.470 4.009 4.550 -0.118 0.000 0.274 42 Y C 2.814 178.629 175.900 -0.142 0.000 1.153 42 Y CA 2.191 60.216 58.100 -0.126 0.000 1.115 42 Y CB -0.982 37.408 38.460 -0.115 0.000 0.969 42 Y HN 0.065 7.995 8.280 -0.582 0.000 0.488 43 Q N -1.306 118.526 119.800 0.053 0.000 1.998 43 Q HA -0.529 3.796 4.340 -0.024 0.000 0.209 43 Q C 2.665 178.637 176.000 -0.047 0.000 1.002 43 Q CA 3.686 59.479 55.803 -0.016 0.000 0.858 43 Q CB -0.177 28.548 28.738 -0.022 0.000 0.932 43 Q HN 0.524 8.728 8.270 0.074 0.111 0.416 44 I N -0.219 120.306 120.570 -0.076 0.000 2.113 44 I HA -0.496 3.671 4.170 -0.005 0.000 0.242 44 I C 2.334 178.260 176.117 -0.318 0.000 1.057 44 I CA 4.394 65.617 61.300 -0.128 0.000 1.314 44 I CB -0.429 37.482 38.000 -0.149 0.000 1.022 44 I HN 0.561 8.616 8.210 -0.081 0.106 0.408 45 L N -0.452 120.602 121.223 -0.281 0.000 2.042 45 L HA -0.326 3.776 4.340 -0.397 0.000 0.210 45 L C 1.394 178.152 176.870 -0.187 0.000 1.076 45 L CA 3.061 57.745 54.840 -0.260 0.000 0.749 45 L CB -0.686 41.303 42.059 -0.117 0.000 0.893 45 L HN 0.212 8.220 8.230 -0.186 0.110 0.432 46 A N -0.028 122.716 122.820 -0.127 0.000 1.858 46 A HA -0.431 3.777 4.320 -0.187 0.000 0.216 46 A C 1.852 179.398 177.584 -0.064 0.000 1.190 46 A CA 3.252 55.213 52.037 -0.127 0.000 0.617 46 A CB -0.635 18.298 19.000 -0.111 0.000 0.827 46 A HN 0.906 8.782 8.150 -0.094 0.218 0.443 47 R N -2.175 118.335 120.500 0.015 0.000 2.103 47 R HA -0.493 3.862 4.340 0.026 0.000 0.242 47 R C 2.470 178.875 176.300 0.175 0.000 1.142 47 R CA 4.192 60.349 56.100 0.095 0.000 0.960 47 R CB -0.271 30.125 30.300 0.160 0.000 0.858 47 R HN 0.593 8.742 8.270 0.002 0.122 0.439 48 H N -0.012 119.071 119.070 0.023 0.000 2.321 48 H HA -0.310 4.325 4.556 0.131 0.000 0.300 48 H C 2.597 177.936 175.328 0.019 0.000 1.087 48 H CA 2.512 58.635 56.048 0.125 0.000 1.319 48 H CB 0.081 30.061 29.762 0.362 0.000 1.379 48 H HN -0.185 8.257 8.280 0.393 0.073 0.501 49 L N -1.767 119.406 121.223 -0.084 0.000 2.051 49 L HA -0.500 3.476 4.340 -0.607 0.000 0.214 49 L C 2.606 179.373 176.870 -0.172 0.000 1.076 49 L CA 3.098 57.731 54.840 -0.344 0.000 0.758 49 L CB -0.515 41.289 42.059 -0.425 0.000 0.890 49 L HN 0.328 8.420 8.230 -0.112 0.070 0.433 50 Q N -1.604 118.143 119.800 -0.087 0.000 2.020 50 Q HA -0.245 4.043 4.340 -0.088 0.000 0.198 50 Q C 2.718 178.705 176.000 -0.022 0.000 0.974 50 Q CA 2.215 57.981 55.803 -0.062 0.000 0.829 50 Q CB -0.614 28.093 28.738 -0.052 0.000 0.894 50 Q HN -0.113 8.021 8.270 -0.061 0.100 0.433 51 K N 0.062 120.469 120.400 0.012 0.000 2.242 51 K HA -0.357 3.959 4.320 -0.007 0.000 0.206 51 K C 2.431 179.057 176.600 0.042 0.000 1.045 51 K CA 3.596 59.893 56.287 0.017 0.000 0.930 51 K CB -0.356 32.148 32.500 0.008 0.000 0.726 51 K HN 0.215 8.430 8.250 0.030 0.052 0.462 52 E N -3.778 116.461 120.200 0.065 0.000 2.216 52 E HA -0.098 4.326 4.350 0.124 0.000 0.192 52 E C 1.243 177.859 176.600 0.026 0.000 0.973 52 E CA 1.447 57.901 56.400 0.091 0.000 0.851 52 E CB 0.382 30.176 29.700 0.156 0.000 0.804 52 E HN -0.449 7.801 8.360 0.049 0.139 0.477 53 A N -0.060 122.740 122.820 -0.034 0.000 1.832 53 A HA -0.253 4.043 4.320 -0.040 0.000 0.214 53 A C 0.864 178.439 177.584 -0.015 0.000 1.204 53 A CA 2.677 54.687 52.037 -0.045 0.000 0.606 53 A CB 0.108 19.056 19.000 -0.088 0.000 0.849 53 A HN -0.144 7.759 8.150 -0.055 0.214 0.445 54 Q N -3.168 116.618 119.800 -0.023 0.000 2.119 54 Q HA -0.279 4.053 4.340 -0.014 0.000 0.201 54 Q C 0.877 176.874 176.000 -0.006 0.000 0.972 54 Q CA 1.208 57.001 55.803 -0.017 0.000 0.847 54 Q CB 0.710 29.432 28.738 -0.027 0.000 0.903 54 Q HN -0.104 8.041 8.270 -0.033 0.105 0.433 55 A N -0.753 122.066 122.820 -0.002 0.000 6.861 55 A HA -0.338 4.212 4.320 0.008 -0.225 0.278 55 A C -0.258 177.297 177.584 -0.049 0.000 2.084 55 A CA 0.782 52.819 52.037 -0.000 0.000 0.701 55 A CB -0.940 18.080 19.000 0.033 0.000 1.283 55 A HN -0.577 7.473 8.150 0.000 0.099 0.398 56 Q N 0.100 119.839 119.800 -0.102 0.000 2.287 56 Q HA -0.092 4.128 4.340 -0.200 0.000 0.201 56 Q C 0.245 176.046 176.000 -0.332 0.000 0.946 56 Q CA 1.800 57.443 55.803 -0.267 0.000 0.868 56 Q CB 0.948 29.450 28.738 -0.394 0.000 0.967 56 Q HN 0.321 8.548 8.270 -0.072 0.000 0.516 57 H N -2.786 116.296 119.070 0.020 0.000 2.534 57 H HA 0.267 4.831 4.556 0.015 0.000 0.250 57 H C -0.873 174.468 175.328 0.023 0.000 1.256 57 H CA -1.337 54.722 56.048 0.018 0.000 1.000 57 H CB -1.207 28.565 29.762 0.016 0.000 1.801 57 H HN -0.403 7.853 8.280 -0.041 0.000 0.569 58 N N -2.672 116.087 118.700 0.099 0.000 2.686 58 N HA -0.483 4.291 4.740 0.057 0.000 0.249 58 N C -1.216 174.345 175.510 0.086 0.000 1.082 58 N CA 1.367 54.463 53.050 0.076 0.000 0.725 58 N CB -1.446 37.083 38.487 0.069 0.000 1.009 58 N HN 0.308 8.671 8.380 0.057 0.052 0.545 59 N N -0.264 118.495 118.700 0.098 0.000 2.202 59 N HA -0.108 4.685 4.740 0.088 0.000 0.191 59 N C -0.412 175.159 175.510 0.101 0.000 1.054 59 N CA 0.874 53.982 53.050 0.097 0.000 0.877 59 N CB 0.622 39.172 38.487 0.104 0.000 1.057 59 N HN -0.047 8.370 8.380 0.096 0.021 0.456 60 S N -3.268 112.503 115.700 0.117 0.000 3.024 60 S HA -0.152 4.434 4.470 0.193 0.000 0.819 60 S C -0.918 173.802 174.600 0.200 0.000 0.863 60 S CA 0.386 58.692 58.200 0.176 0.000 1.423 60 S CB 0.082 63.381 63.200 0.166 0.000 1.032 60 S HN 0.046 8.419 8.310 0.104 0.000 0.510 61 E N 1.994 122.340 120.200 0.244 0.000 2.331 61 E HA -0.296 4.078 4.350 0.040 0.000 0.199 61 E C -0.060 176.531 176.600 -0.015 0.000 1.008 61 E CA 1.995 58.451 56.400 0.092 0.000 0.843 61 E CB 0.638 30.353 29.700 0.026 0.000 0.761 61 E HN 0.565 9.103 8.360 0.296 0.000 0.507 62 F N -6.252 113.744 119.950 0.077 0.000 2.450 62 F HA 0.280 4.885 4.527 0.072 -0.035 0.328 62 F C 0.811 176.649 175.800 0.064 0.000 1.068 62 F CA -1.043 57.004 58.000 0.078 0.000 1.007 62 F CB 2.045 41.108 39.000 0.105 0.000 1.251 62 F HN -0.831 7.802 8.300 0.642 0.052 0.492 63 T N 1.722 116.416 114.554 0.233 0.000 2.750 63 T HA -0.094 4.325 4.350 0.116 0.000 0.351 63 T C 1.162 175.953 174.700 0.150 0.000 1.082 63 T CA -0.018 62.173 62.100 0.152 0.000 1.022 63 T CB 1.077 70.019 68.868 0.123 0.000 1.249 63 T HN 0.166 8.819 8.240 0.241 -0.269 0.520 64 E N -1.150 119.117 120.200 0.111 0.000 2.140 64 E HA -0.191 4.214 4.350 0.091 0.000 0.191 64 E C 2.059 178.719 176.600 0.100 0.000 0.973 64 E CA 3.012 59.468 56.400 0.093 0.000 0.829 64 E CB 0.196 29.940 29.700 0.073 0.000 0.781 64 E HN 0.428 8.847 8.360 0.098 0.000 0.466 65 E N -0.721 119.548 120.200 0.115 0.000 2.204 65 E HA -0.277 4.153 4.350 0.133 0.000 0.194 65 E C 1.801 178.495 176.600 0.156 0.000 0.989 65 E CA 3.164 59.648 56.400 0.140 0.000 0.824 65 E CB -0.545 29.240 29.700 0.142 0.000 0.756 65 E HN -0.250 8.177 8.360 0.112 0.000 0.477 66 Q N -0.552 119.339 119.800 0.151 0.000 1.961 66 Q HA -0.227 4.178 4.340 0.109 0.000 0.197 66 Q C 2.446 178.457 176.000 0.017 0.000 0.977 66 Q CA 3.272 59.153 55.803 0.130 0.000 0.830 66 Q CB 0.117 29.030 28.738 0.293 0.000 0.896 66 Q HN 0.070 8.413 8.270 0.163 0.024 0.437 67 K N -0.632 119.793 120.400 0.041 0.000 2.127 67 K HA -0.522 3.717 4.320 -0.136 0.000 0.212 67 K C 1.963 178.532 176.600 -0.052 0.000 1.050 67 K CA 3.340 59.606 56.287 -0.035 0.000 0.929 67 K CB -0.910 31.610 32.500 0.033 0.000 0.715 67 K HN -0.632 7.698 8.250 0.133 0.000 0.457 68 K N -1.041 119.363 120.400 0.006 0.000 2.015 68 K HA -0.368 3.953 4.320 0.001 0.000 0.220 68 K C 2.527 179.119 176.600 -0.014 0.000 1.055 68 K CA 3.404 59.701 56.287 0.017 0.000 0.951 68 K CB -0.997 31.552 32.500 0.081 0.000 0.725 68 K HN -0.373 7.901 8.250 0.044 0.002 0.449 69 T N 1.206 115.748 114.554 -0.019 0.000 2.684 69 T HA -0.331 4.117 4.350 0.164 0.000 0.267 69 T C 1.867 176.500 174.700 -0.112 0.000 1.036 69 T CA 4.621 66.691 62.100 -0.049 0.000 1.148 69 T CB -0.256 68.339 68.868 -0.455 0.000 0.863 69 T HN -0.497 7.738 8.240 -0.009 0.000 0.436 70 I N 1.315 121.754 120.570 -0.217 0.000 2.113 70 I HA -0.593 3.345 4.170 -0.387 0.000 0.242 70 I C 1.969 177.930 176.117 -0.259 0.000 1.064 70 I CA 4.043 65.148 61.300 -0.326 0.000 1.320 70 I CB -0.360 37.380 38.000 -0.434 0.000 1.028 70 I HN -0.209 7.824 8.210 -0.214 0.049 0.406 71 G N -4.070 104.619 108.800 -0.186 0.000 2.498 71 G HA2 -0.273 3.748 3.960 -0.164 0.000 0.219 71 G HA3 -0.273 3.615 3.960 -0.121 0.000 0.219 71 G C 0.721 175.512 174.900 -0.182 0.000 1.119 71 G CA 1.669 46.673 45.100 -0.159 0.000 0.766 71 G HN 0.795 8.867 8.290 -0.154 0.126 0.552 72 K N 2.393 122.675 120.400 -0.196 0.000 2.108 72 K HA 0.030 4.165 4.320 -0.309 0.000 0.204 72 K C 2.259 178.671 176.600 -0.313 0.000 1.036 72 K CA 2.018 58.118 56.287 -0.311 0.000 0.965 72 K CB 0.562 32.795 32.500 -0.445 0.000 0.804 72 K HN -0.252 7.687 8.250 -0.156 0.218 0.454 73 I N -0.180 120.301 120.570 -0.147 0.000 2.182 73 I HA -0.570 3.646 4.170 0.078 0.000 0.248 73 I C 1.653 177.630 176.117 -0.233 0.000 1.073 73 I CA 4.005 65.253 61.300 -0.087 0.000 1.335 73 I CB -0.365 37.572 38.000 -0.105 0.000 1.031 73 I HN 0.630 8.676 8.210 -0.064 0.124 0.420 74 A N -1.094 121.574 122.820 -0.253 0.000 1.859 74 A HA -0.430 3.746 4.320 -0.241 0.000 0.217 74 A C 1.821 179.234 177.584 -0.285 0.000 1.198 74 A CA 3.390 55.279 52.037 -0.248 0.000 0.629 74 A CB -1.264 17.610 19.000 -0.209 0.000 0.830 74 A HN -0.320 7.679 8.150 -0.248 0.002 0.446 75 T N 2.472 116.850 114.554 -0.293 0.000 2.594 75 T HA -0.479 3.712 4.350 -0.265 0.000 0.266 75 T C 1.832 176.256 174.700 -0.459 0.000 1.070 75 T CA 4.830 66.736 62.100 -0.323 0.000 1.166 75 T CB -0.565 68.113 68.868 -0.316 0.000 0.862 75 T HN -0.237 7.771 8.240 -0.273 0.068 0.436 76 C N -0.579 118.360 119.300 -0.601 0.000 2.376 76 C HA -0.481 3.116 4.460 -1.437 0.000 0.275 76 C C 2.175 176.602 174.990 -0.938 0.000 1.200 76 C CA 5.394 63.748 59.018 -1.107 0.000 1.756 76 C CB -0.616 26.502 27.740 -1.036 0.000 2.050 76 C HN -0.672 7.255 8.230 -0.506 0.000 0.460 77 L N -1.402 119.477 121.223 -0.573 0.000 1.978 77 L HA -0.575 3.453 4.340 -0.521 0.000 0.218 77 L C 2.169 178.818 176.870 -0.367 0.000 1.075 77 L CA 3.053 57.633 54.840 -0.433 0.000 0.767 77 L CB -1.014 40.888 42.059 -0.261 0.000 0.890 77 L HN -0.739 7.148 8.230 -0.463 0.065 0.434 78 E N -2.924 117.096 120.200 -0.301 0.000 2.253 78 E HA -0.390 3.862 4.350 -0.162 0.000 0.202 78 E C 2.881 179.343 176.600 -0.231 0.000 1.014 78 E CA 2.919 59.187 56.400 -0.221 0.000 0.823 78 E CB -0.459 29.124 29.700 -0.195 0.000 0.736 78 E HN -0.037 8.144 8.360 -0.297 0.000 0.478 79 L N -1.867 119.145 121.223 -0.352 0.000 2.084 79 L HA -0.156 4.076 4.340 -0.180 0.000 0.202 79 L C 1.789 178.539 176.870 -0.199 0.000 1.074 79 L CA 2.283 56.951 54.840 -0.287 0.000 0.757 79 L CB -0.364 41.439 42.059 -0.428 0.000 0.918 79 L HN 0.221 7.965 8.230 -0.500 0.185 0.444 80 R N 0.042 120.357 120.500 -0.307 0.000 2.113 80 R HA -0.414 3.874 4.340 -0.088 0.000 0.231 80 R C 2.274 178.475 176.300 -0.165 0.000 1.129 80 R CA 3.262 59.209 56.100 -0.254 0.000 0.915 80 R CB -0.621 29.320 30.300 -0.599 0.000 0.837 80 R HN 0.213 8.114 8.270 -0.506 0.065 0.430 81 S N -0.640 114.967 115.700 -0.155 0.000 2.378 81 S HA -0.494 4.068 4.470 0.154 0.000 0.229 81 S C 1.820 176.414 174.600 -0.010 0.000 1.052 81 S CA 4.274 62.485 58.200 0.018 0.000 1.084 81 S CB -0.288 62.929 63.200 0.028 0.000 0.950 81 S HN -0.180 7.979 8.310 -0.251 0.000 0.440 82 A N 0.357 123.147 122.820 -0.050 0.000 1.865 82 A HA -0.306 3.998 4.320 -0.027 0.000 0.217 82 A C 1.720 179.293 177.584 -0.019 0.000 1.191 82 A CA 2.764 54.778 52.037 -0.038 0.000 0.623 82 A CB -0.916 18.051 19.000 -0.056 0.000 0.826 82 A HN -0.717 7.380 8.150 -0.087 0.000 0.444 83 A N -1.134 121.674 122.820 -0.021 0.000 1.940 83 A HA -0.261 4.201 4.320 0.005 -0.139 0.221 83 A C 1.363 178.954 177.584 0.012 0.000 1.190 83 A CA 2.817 54.855 52.037 0.002 0.000 0.647 83 A CB -0.674 18.334 19.000 0.014 0.000 0.821 83 A HN 0.446 8.378 8.150 -0.043 0.192 0.457 84 L N -3.499 117.736 121.223 0.020 0.000 2.005 84 L HA -0.373 3.989 4.340 0.037 0.000 0.207 84 L C 1.769 178.651 176.870 0.020 0.000 1.072 84 L CA 2.061 56.922 54.840 0.034 0.000 0.744 84 L CB -0.227 41.870 42.059 0.062 0.000 0.895 84 L HN -0.520 7.612 8.230 0.016 0.108 0.433 85 Q N -3.349 116.458 119.800 0.011 0.000 2.030 85 Q HA -0.270 4.073 4.340 0.005 0.000 0.204 85 Q C 1.407 177.408 176.000 0.003 0.000 0.986 85 Q CA 1.667 57.472 55.803 0.003 0.000 0.843 85 Q CB 0.611 29.346 28.738 -0.005 0.000 0.904 85 Q HN -0.562 7.659 8.270 0.010 0.056 0.420 86 S N -0.828 114.872 115.700 0.000 0.000 2.599 86 S HA -0.267 4.202 4.470 -0.002 0.000 0.303 86 S C 0.108 174.712 174.600 0.005 0.000 1.267 86 S CA 0.957 59.158 58.200 0.001 0.000 1.055 86 S CB 0.824 64.024 63.200 0.000 0.000 0.790 86 S HN 0.223 8.404 8.310 -0.002 0.128 0.500 87 T N 3.311 117.868 114.554 0.004 0.000 3.151 87 T HA 0.044 4.399 4.350 0.009 0.000 0.239 87 T C 1.009 175.713 174.700 0.006 0.000 0.979 87 T CA 1.437 63.540 62.100 0.006 0.000 1.194 87 T CB 0.408 69.279 68.868 0.005 0.000 0.982 87 T HN -0.013 8.228 8.240 0.002 0.000 0.428 88 Q N 3.317 123.119 119.800 0.004 0.000 3.027 88 Q HA 0.046 4.389 4.340 0.005 0.000 0.260 88 Q C -1.372 174.630 176.000 0.004 0.000 1.379 88 Q CA 0.177 55.982 55.803 0.004 0.000 1.038 88 Q CB -0.550 28.189 28.738 0.003 0.000 1.578 88 Q HN 0.204 8.476 8.270 0.003 0.000 0.571 89 S N -0.183 115.520 115.700 0.006 0.000 2.656 89 S HA 0.033 4.506 4.470 0.006 0.000 0.265 89 S C -1.966 172.638 174.600 0.008 0.000 1.110 89 S CA 0.235 58.438 58.200 0.006 0.000 0.821 89 S CB 1.317 64.521 63.200 0.005 0.000 1.099 89 S HN -0.426 7.854 8.310 0.007 0.034 0.471 90 Q N -0.433 119.372 119.800 0.009 0.000 3.661 90 Q HA 0.115 4.506 4.340 0.010 -0.045 0.150 90 Q C -1.785 174.220 176.000 0.008 0.000 0.645 90 Q CA 1.091 56.899 55.803 0.009 0.000 0.955 90 Q CB 0.183 28.926 28.738 0.008 0.000 1.530 90 Q HN 0.211 8.456 8.270 0.009 0.030 0.381 91 E N -1.001 119.206 120.200 0.012 0.000 2.904 91 E HA 0.052 4.407 4.350 0.008 0.000 0.162 91 E C -0.892 175.723 176.600 0.025 0.000 0.909 91 E CA 0.220 56.628 56.400 0.013 0.000 1.368 91 E CB 0.287 29.994 29.700 0.013 0.000 1.007 91 E HN 0.150 8.518 8.360 0.014 0.000 0.451 92 E N -1.255 118.965 120.200 0.032 0.000 4.138 92 E HA 0.073 4.467 4.350 0.072 0.000 0.369 92 E C -0.511 176.146 176.600 0.096 0.000 0.995 92 E CA -0.535 55.904 56.400 0.066 0.000 2.264 92 E CB 0.553 30.284 29.700 0.053 0.000 1.876 92 E HN -0.239 8.135 8.360 0.024 0.000 0.697 93 F N 0.840 120.739 119.950 -0.085 0.000 2.389 93 F HA 0.011 4.480 4.527 -0.096 0.000 0.337 93 F C 0.319 176.057 175.800 -0.103 0.000 1.112 93 F CA 0.723 58.652 58.000 -0.119 0.000 1.192 93 F CB 1.610 40.491 39.000 -0.199 0.000 1.185 93 F HN 0.137 8.571 8.300 0.223 0.000 0.552 94 K N 3.485 123.735 120.400 -0.250 0.000 2.502 94 K HA 0.157 4.443 4.320 -0.056 0.000 0.256 94 K C -0.486 176.043 176.600 -0.118 0.000 1.053 94 K CA -1.284 54.920 56.287 -0.139 0.000 1.002 94 K CB 1.578 33.998 32.500 -0.133 0.000 1.384 94 K HN -0.390 7.488 8.250 -0.619 0.000 0.537 95 L N 0.099 121.285 121.223 -0.063 0.000 2.034 95 L HA -0.217 4.114 4.340 -0.015 0.000 0.203 95 L C 1.705 178.554 176.870 -0.035 0.000 1.074 95 L CA 3.574 58.400 54.840 -0.024 0.000 0.748 95 L CB -0.493 41.573 42.059 0.012 0.000 0.905 95 L HN 0.195 8.397 8.230 -0.046 0.000 0.439 96 E N -1.556 118.623 120.200 -0.036 0.000 2.086 96 E HA -0.392 3.967 4.350 0.015 0.000 0.200 96 E C 1.417 178.016 176.600 -0.002 0.000 1.012 96 E CA 3.213 59.608 56.400 -0.009 0.000 0.812 96 E CB -1.042 28.654 29.700 -0.007 0.000 0.743 96 E HN 0.394 8.732 8.360 -0.036 0.000 0.453 97 D N -2.462 117.856 120.400 -0.136 0.000 2.218 97 D HA -0.201 4.587 4.640 0.246 0.000 0.204 97 D C 0.818 176.943 176.300 -0.290 0.000 0.976 97 D CA 2.145 55.963 54.000 -0.302 0.000 0.853 97 D CB -0.572 39.550 40.800 -1.129 0.000 0.939 97 D HN 0.147 8.397 8.370 -0.207 -0.004 0.481 98 L N -2.806 118.363 121.223 -0.090 0.000 2.102 98 L HA -0.020 4.466 4.340 0.242 0.000 0.202 98 L C 1.398 178.304 176.870 0.060 0.000 1.076 98 L CA 2.366 57.252 54.840 0.077 0.000 0.761 98 L CB 0.411 42.466 42.059 -0.007 0.000 0.921 98 L HN -0.108 7.873 8.230 -0.123 0.176 0.444 99 K N -0.773 119.659 120.400 0.054 0.000 2.442 99 K HA -0.273 4.090 4.320 0.072 0.000 0.198 99 K C 2.695 179.350 176.600 0.091 0.000 1.044 99 K CA 2.695 59.023 56.287 0.068 0.000 0.948 99 K CB -0.500 32.033 32.500 0.055 0.000 0.762 99 K HN 0.794 8.938 8.250 0.032 0.125 0.472 100 K N -0.437 120.047 120.400 0.140 0.000 2.515 100 K HA -0.207 4.202 4.320 0.147 0.000 0.196 100 K C 1.632 178.343 176.600 0.185 0.000 1.038 100 K CA 2.061 58.478 56.287 0.216 0.000 0.967 100 K CB -0.283 32.500 32.500 0.472 0.000 0.780 100 K HN -0.374 7.858 8.250 0.132 0.097 0.483 101 L N -3.190 118.112 121.223 0.132 0.000 2.513 101 L HA 0.055 4.427 4.340 0.054 0.000 0.222 101 L C 1.085 177.979 176.870 0.040 0.000 1.096 101 L CA 0.966 55.850 54.840 0.073 0.000 0.857 101 L CB 0.012 42.110 42.059 0.065 0.000 1.026 101 L HN 0.232 8.346 8.230 0.114 0.184 0.469 102 E N 0.846 121.081 120.200 0.058 0.000 2.065 102 E HA -0.251 4.134 4.350 0.059 0.000 0.201 102 E C -0.886 175.746 176.600 0.053 0.000 1.016 102 E CA 5.661 62.095 56.400 0.057 0.000 0.818 102 E CB -1.960 27.777 29.700 0.061 0.000 0.749 102 E HN -0.311 7.945 8.360 0.071 0.147 0.453 103 P HA -0.068 4.384 4.420 0.053 0.000 0.216 103 P C 1.300 178.625 177.300 0.043 0.000 1.156 103 P CA 2.110 65.239 63.100 0.049 0.000 0.855 103 P CB -0.307 31.420 31.700 0.045 0.000 0.786 104 I N -1.596 118.987 120.570 0.022 0.000 2.074 104 I HA -0.547 3.653 4.170 0.049 0.000 0.238 104 I C 1.371 177.463 176.117 -0.042 0.000 1.037 104 I CA 3.724 65.011 61.300 -0.022 0.000 1.301 104 I CB -0.403 37.516 38.000 -0.135 0.000 1.016 104 I HN -0.904 7.321 8.210 0.025 0.000 0.400 105 L N -3.359 117.836 121.223 -0.046 0.000 2.030 105 L HA -0.357 3.927 4.340 -0.093 0.000 0.222 105 L C 2.464 179.375 176.870 0.069 0.000 1.082 105 L CA 2.909 57.737 54.840 -0.020 0.000 0.785 105 L CB -0.047 42.014 42.059 0.004 0.000 0.895 105 L HN -0.003 8.202 8.230 -0.041 0.000 0.439 106 K N -2.970 117.481 120.400 0.084 0.000 2.025 106 K HA -0.314 4.088 4.320 0.136 0.000 0.207 106 K C 1.739 178.401 176.600 0.104 0.000 1.049 106 K CA 2.662 59.012 56.287 0.106 0.000 0.933 106 K CB -0.260 32.293 32.500 0.088 0.000 0.714 106 K HN -0.603 7.619 8.250 0.067 0.069 0.438 107 N N -0.583 118.170 118.700 0.090 0.000 2.623 107 N HA -0.043 4.761 4.740 0.107 0.000 0.263 107 N C -1.052 174.544 175.510 0.144 0.000 1.218 107 N CA 0.571 53.688 53.050 0.112 0.000 0.949 107 N CB -0.947 37.607 38.487 0.111 0.000 1.270 107 N HN 0.348 8.571 8.380 0.073 0.201 0.507 108 I N -2.014 118.623 120.570 0.112 0.000 2.233 108 I HA -0.296 3.855 4.170 -0.030 0.000 0.243 108 I C 1.475 177.700 176.117 0.179 0.000 1.093 108 I CA 1.404 62.754 61.300 0.082 0.000 1.380 108 I CB 0.345 38.382 38.000 0.063 0.000 1.067 108 I HN -0.645 7.529 8.210 0.119 0.108 0.413 109 L N -3.415 117.920 121.223 0.186 0.000 2.083 109 L HA -0.259 4.195 4.340 0.190 0.000 0.209 109 L C 1.317 178.278 176.870 0.152 0.000 1.083 109 L CA 2.809 57.752 54.840 0.171 0.000 0.752 109 L CB -0.078 42.064 42.059 0.138 0.000 0.899 109 L HN -0.266 8.072 8.230 0.180 0.000 0.433 110 T N -2.214 112.426 114.554 0.144 0.000 3.256 110 T HA -0.016 4.391 4.350 0.095 0.000 0.237 110 T C -1.326 173.462 174.700 0.147 0.000 0.908 110 T CA -1.330 60.839 62.100 0.115 0.000 0.966 110 T CB -0.906 68.010 68.868 0.080 0.000 1.134 110 T HN -0.216 8.110 8.240 0.143 0.000 0.573 111 Y N 2.932 123.249 120.300 0.029 0.000 2.402 111 Y HA 0.114 4.657 4.550 -0.011 0.000 0.332 111 Y C -1.247 174.663 175.900 0.017 0.000 0.960 111 Y CA -0.497 57.608 58.100 0.009 0.000 1.228 111 Y CB 1.163 39.631 38.460 0.014 0.000 1.120 111 Y HN -0.842 7.524 8.280 0.270 0.075 0.491 112 N N 9.531 128.054 118.700 -0.295 0.000 2.843 112 N HA 0.033 4.719 4.740 -0.090 0.000 0.284 112 N C -0.695 174.595 175.510 -0.366 0.000 1.274 112 N CA -0.433 52.483 53.050 -0.222 0.000 1.045 112 N CB -0.671 37.725 38.487 -0.152 0.000 1.370 112 N HN 0.597 8.785 8.380 -0.319 0.000 0.525 113 K N -0.435 119.636 120.400 -0.549 0.000 2.238 113 K HA -0.539 3.647 4.320 -0.222 0.000 0.375 113 K C -0.929 175.412 176.600 -0.433 0.000 1.602 113 K CA 1.844 57.910 56.287 -0.368 0.000 0.888 113 K CB -0.222 32.282 32.500 0.007 0.000 1.136 113 K HN -0.456 7.421 8.250 -0.474 0.089 0.859 114 E N -4.129 116.014 120.200 -0.095 0.000 2.310 114 E HA -0.297 4.067 4.350 0.024 0.000 0.260 114 E C -1.503 175.102 176.600 0.009 0.000 1.101 114 E CA -0.131 56.238 56.400 -0.053 0.000 0.751 114 E CB -1.274 28.347 29.700 -0.131 0.000 1.285 114 E HN 0.014 8.412 8.360 0.063 0.000 0.400 115 F N -0.377 119.620 119.950 0.078 0.000 2.629 115 F HA -0.124 4.575 4.527 0.287 0.000 0.377 115 F C -0.091 175.717 175.800 0.013 0.000 1.101 115 F CA -0.394 57.714 58.000 0.180 0.000 1.301 115 F CB 0.381 39.532 39.000 0.251 0.000 1.062 115 F HN -0.137 8.431 8.300 0.447 0.000 0.583 116 P HA -0.029 4.235 4.420 -0.260 0.000 0.245 116 P C -1.829 175.112 177.300 -0.599 0.000 1.212 116 P CA 0.573 63.430 63.100 -0.405 0.000 0.774 116 P CB 0.060 31.349 31.700 -0.685 0.000 0.999 117 F N -1.428 118.771 119.950 0.415 0.000 2.650 117 F HA 0.178 4.824 4.527 0.198 0.000 0.320 117 F C -1.380 174.524 175.800 0.172 0.000 1.091 117 F CA -2.570 55.611 58.000 0.300 0.000 0.962 117 F CB 3.419 42.673 39.000 0.425 0.000 1.363 117 F HN -0.852 7.800 8.300 0.737 0.090 0.482 118 D N 3.056 123.627 120.400 0.286 0.000 2.500 118 D HA 0.149 4.845 4.640 0.094 0.000 0.219 118 D C -1.156 175.155 176.300 0.018 0.000 1.137 118 D CA -0.203 53.866 54.000 0.115 0.000 0.946 118 D CB -1.242 39.612 40.800 0.090 0.000 1.022 118 D HN 0.134 8.710 8.370 0.343 0.000 0.518 119 V N -0.705 119.142 119.914 -0.112 0.000 2.569 119 V HA 0.275 4.299 4.120 -0.161 0.000 0.301 119 V C -1.380 174.565 176.094 -0.249 0.000 1.044 119 V CA -2.102 60.058 62.300 -0.234 0.000 0.874 119 V CB 2.322 33.908 31.823 -0.394 0.000 1.002 119 V HN -0.473 7.630 8.190 -0.145 0.000 0.424 120 Q N 3.985 123.686 119.800 -0.165 0.000 2.354 120 Q HA 0.208 4.484 4.340 -0.108 0.000 0.244 120 Q C -1.711 174.199 176.000 -0.150 0.000 0.969 120 Q CA -2.187 53.541 55.803 -0.126 0.000 0.885 120 Q CB 0.482 29.170 28.738 -0.082 0.000 1.241 120 Q HN 0.151 8.338 8.270 -0.139 0.000 0.461 121 P HA -0.028 4.311 4.420 -0.135 0.000 0.276 121 P C -1.457 175.791 177.300 -0.087 0.000 1.264 121 P CA -0.421 62.618 63.100 -0.101 0.000 0.769 121 P CB 0.138 31.805 31.700 -0.056 0.000 0.840 122 I N 7.446 127.954 120.570 -0.104 0.000 2.587 122 I HA -0.238 3.885 4.170 -0.079 0.000 0.284 122 I C -0.064 176.016 176.117 -0.063 0.000 1.134 122 I CA 1.185 62.434 61.300 -0.086 0.000 1.410 122 I CB 0.015 37.954 38.000 -0.101 0.000 1.392 122 I HN -0.309 7.720 8.210 -0.130 0.104 0.545 123 S N 5.033 120.704 115.700 -0.047 0.000 3.657 123 S HA -0.277 4.177 4.470 -0.027 0.000 0.793 123 S C -1.433 173.154 174.600 -0.023 0.000 1.375 123 S CA 0.771 58.952 58.200 -0.032 0.000 1.212 123 S CB 0.606 63.788 63.200 -0.031 0.000 0.468 123 S HN 0.414 8.696 8.310 -0.047 0.000 0.550 124 G N -0.803 107.990 108.800 -0.010 0.000 2.697 124 G HA2 -0.092 3.872 3.960 0.007 0.000 0.684 124 G HA3 -0.092 3.867 3.960 -0.001 0.000 0.684 124 G C -3.168 171.734 174.900 0.004 0.000 1.274 124 G CA -0.912 44.188 45.100 0.000 0.000 0.806 124 G HN 0.002 8.287 8.290 -0.008 0.000 0.644 125 P HA 0.257 4.683 4.420 0.009 0.000 0.276 125 P C -0.885 176.422 177.300 0.013 0.000 1.253 125 P CA -0.368 62.739 63.100 0.013 0.000 0.766 125 P CB 0.172 31.883 31.700 0.018 0.000 0.845 126 S N 4.293 119.999 115.700 0.009 0.000 2.621 126 S HA 0.060 4.538 4.470 0.013 0.000 0.302 126 S C 0.016 174.621 174.600 0.009 0.000 1.093 126 S CA -0.385 57.821 58.200 0.009 0.000 1.017 126 S CB 1.075 64.278 63.200 0.004 0.000 1.077 126 S HN -0.070 8.243 8.310 0.006 0.000 0.517 127 S N 0.407 116.114 115.700 0.011 0.000 3.232 127 S HA -0.133 4.344 4.470 0.011 0.000 0.706 127 S C -0.482 174.125 174.600 0.011 0.000 0.765 127 S CA -0.135 58.071 58.200 0.010 0.000 1.402 127 S CB 0.145 63.349 63.200 0.007 0.000 1.062 127 S HN 0.290 8.607 8.310 0.012 0.000 0.744 128 G N 0.000 108.807 108.800 0.012 0.000 5.446 128 G HA2 0.000 nan 3.960 nan 0.000 0.244 128 G HA3 0.000 3.968 3.960 0.013 0.000 0.244 128 G CA 0.000 45.108 45.100 0.013 0.000 0.502 128 G HN 0.000 8.298 8.290 0.013 0.000 0.925