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 1yro_1_A DATA FIRST_RESID 1 DATA SEQUENCE TELTKcKVSH AIKDIDGYQG ISLLEWAcVL FHTSGYDTQA VVNDNGSTEY DATA SEQUENCE GLFQISDRFW cKSSEFPESE NIcGIScDKL LDDELDDDIA cAKKILAIKG DATA SEQUENCE IDYWKAYKPM cSEKLEQWRc EKP 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 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 1 T C 0.000 174.736 174.700 0.060 0.000 1.109 1 T CA 0.000 62.128 62.100 0.047 0.000 1.349 1 T CB 0.000 68.891 68.868 0.039 0.000 0.612 2 E N 3.943 124.184 120.200 0.067 0.000 2.129 2 E HA 0.419 4.695 4.350 -0.123 0.000 0.283 2 E C -0.354 176.309 176.600 0.106 0.000 1.080 2 E CA -0.375 56.084 56.400 0.099 0.000 0.867 2 E CB 0.367 30.124 29.700 0.096 0.000 1.056 2 E HN 0.432 8.792 8.360 -0.000 0.000 0.404 3 L N 2.977 124.272 121.223 0.120 0.000 2.488 3 L HA 0.365 4.631 4.340 -0.123 0.000 0.249 3 L C 0.952 177.862 176.870 0.067 0.000 1.151 3 L CA -0.717 54.157 54.840 0.056 0.000 0.806 3 L CB 1.089 43.139 42.059 -0.015 0.000 1.261 3 L HN 0.600 8.830 8.230 -0.000 0.000 0.484 4 T N -3.515 111.017 114.554 -0.036 0.000 2.944 4 T HA 0.209 4.485 4.350 -0.123 0.000 0.284 4 T C 0.706 175.229 174.700 -0.294 0.000 1.010 4 T CA -0.834 61.245 62.100 -0.035 0.000 1.025 4 T CB 1.762 70.627 68.868 -0.005 0.000 1.079 4 T HN 0.652 8.892 8.240 -0.000 0.000 0.516 5 K N -0.270 120.002 120.400 -0.213 0.000 2.063 5 K HA -0.139 4.107 4.320 -0.123 0.000 0.208 5 K C 1.964 178.472 176.600 -0.154 0.000 1.048 5 K CA 1.685 57.798 56.287 -0.291 0.000 0.928 5 K CB -0.617 31.967 32.500 0.139 0.000 0.713 5 K HN 0.704 8.954 8.250 -0.000 0.000 0.442 6 c N 1.122 119.704 118.600 -0.030 0.000 2.450 6 c HA 0.039 4.536 4.570 -0.123 0.000 0.279 6 c C 2.598 176.751 174.090 0.104 0.000 1.335 6 c CA 0.318 56.694 56.329 0.078 0.000 1.749 6 c CB -0.487 42.085 42.510 0.105 0.000 1.963 6 c HN 0.488 8.718 8.230 -0.000 0.000 0.501 7 K N 0.988 121.376 120.400 -0.021 0.000 2.057 7 K HA -0.059 4.187 4.320 -0.123 0.000 0.206 7 K C 1.928 178.503 176.600 -0.041 0.000 1.050 7 K CA 1.223 57.493 56.287 -0.029 0.000 0.935 7 K CB -0.599 31.866 32.500 -0.057 0.000 0.715 7 K HN 0.349 8.599 8.250 -0.000 0.000 0.439 8 V N 0.974 120.794 119.914 -0.157 0.000 2.270 8 V HA -0.219 3.827 4.120 -0.123 0.000 0.245 8 V C 2.277 178.312 176.094 -0.099 0.000 1.043 8 V CA 2.014 64.201 62.300 -0.188 0.000 1.014 8 V CB -0.556 31.014 31.823 -0.422 0.000 0.645 8 V HN 0.273 8.463 8.190 -0.000 0.000 0.447 9 S N -0.876 114.778 115.700 -0.078 0.000 2.374 9 S HA -0.293 4.103 4.470 -0.123 0.000 0.227 9 S C 1.849 176.404 174.600 -0.074 0.000 1.037 9 S CA 2.089 60.257 58.200 -0.054 0.000 1.024 9 S CB -0.482 62.691 63.200 -0.045 0.000 0.861 9 S HN 0.724 9.034 8.310 -0.000 0.000 0.456 10 H N 1.215 120.259 119.070 -0.044 0.000 2.357 10 H HA 0.161 4.648 4.556 -0.115 0.000 0.301 10 H C 2.358 177.664 175.328 -0.037 0.000 1.082 10 H CA 1.287 57.316 56.048 -0.032 0.000 1.342 10 H CB -0.433 29.312 29.762 -0.030 0.000 1.389 10 H HN 0.419 8.699 8.280 -0.000 0.000 0.511 11 A N 0.979 123.841 122.820 0.070 0.000 1.972 11 A HA -0.100 4.146 4.320 -0.123 0.000 0.219 11 A C 2.031 179.607 177.584 -0.014 0.000 1.169 11 A CA 1.586 53.635 52.037 0.019 0.000 0.635 11 A CB -0.728 18.274 19.000 0.003 0.000 0.810 11 A HN 0.604 8.754 8.150 -0.000 0.000 0.446 12 I N -5.155 115.392 120.570 -0.038 0.000 3.904 12 I HA 0.177 4.273 4.170 -0.123 0.000 0.333 12 I C 1.130 177.202 176.117 -0.076 0.000 1.361 12 I CA -0.162 61.096 61.300 -0.071 0.000 1.116 12 I CB 0.102 38.037 38.000 -0.108 0.000 1.028 12 I HN -0.125 8.085 8.210 -0.000 0.000 0.398 13 K N 1.897 122.263 120.400 -0.057 0.000 2.077 13 K HA -0.296 3.950 4.320 -0.123 0.000 0.213 13 K C 1.530 178.104 176.600 -0.043 0.000 1.051 13 K CA 2.415 58.670 56.287 -0.053 0.000 0.929 13 K CB -0.589 31.880 32.500 -0.053 0.000 0.715 13 K HN 0.526 8.776 8.250 -0.000 0.000 0.451 14 D N 0.849 121.214 120.400 -0.058 0.000 2.154 14 D HA -0.202 4.364 4.640 -0.123 0.000 0.190 14 D C 1.793 178.047 176.300 -0.076 0.000 1.003 14 D CA 1.219 55.176 54.000 -0.072 0.000 0.849 14 D CB -0.260 40.477 40.800 -0.104 0.000 0.942 14 D HN 0.247 8.617 8.370 -0.000 0.000 0.446 15 I N 0.094 120.599 120.570 -0.107 0.000 2.850 15 I HA -0.201 3.895 4.170 -0.123 0.000 0.266 15 I C 0.047 176.222 176.117 0.096 0.000 1.257 15 I CA 0.311 61.560 61.300 -0.086 0.000 1.465 15 I CB -0.230 37.607 38.000 -0.273 0.000 1.091 15 I HN 0.044 8.254 8.210 -0.000 0.000 0.467 16 D N 0.809 121.260 120.400 0.084 0.000 2.451 16 D HA 0.113 4.680 4.640 -0.123 0.000 0.254 16 D C 1.114 177.503 176.300 0.148 0.000 1.204 16 D CA 1.375 55.457 54.000 0.137 0.000 0.896 16 D CB 0.321 41.167 40.800 0.076 0.000 1.136 16 D HN 0.459 8.829 8.370 -0.000 0.000 0.499 17 G N 3.303 112.205 108.800 0.170 0.000 2.225 17 G HA2 -0.344 3.543 3.960 -0.123 0.000 0.254 17 G HA3 -0.344 3.543 3.960 -0.123 0.000 0.254 17 G C 0.295 175.286 174.900 0.151 0.000 0.988 17 G CA 0.286 45.462 45.100 0.127 0.000 0.625 17 G HN 0.624 8.914 8.290 -0.000 0.000 0.527 18 Y N 1.553 121.900 120.300 0.078 0.000 2.721 18 Y HA 0.345 4.811 4.550 -0.139 0.000 0.329 18 Y C 1.322 177.265 175.900 0.071 0.000 1.211 18 Y CA 1.164 59.302 58.100 0.064 0.000 1.512 18 Y CB 0.525 39.019 38.460 0.057 0.000 1.249 18 Y HN 0.448 8.728 8.280 -0.000 0.000 0.549 19 Q N 4.065 123.536 119.800 -0.548 0.000 2.468 19 Q HA -0.228 4.038 4.340 -0.123 0.000 0.256 19 Q C 0.910 176.809 176.000 -0.167 0.000 0.984 19 Q CA 1.753 57.306 55.803 -0.416 0.000 1.110 19 Q CB -1.570 26.896 28.738 -0.453 0.000 1.527 19 Q HN 1.514 9.784 8.270 -0.000 0.000 0.535 20 G N -1.745 107.002 108.800 -0.089 0.000 2.159 20 G HA2 -0.271 3.616 3.960 -0.123 0.000 0.256 20 G HA3 -0.271 3.616 3.960 -0.123 0.000 0.256 20 G C -0.017 174.860 174.900 -0.038 0.000 0.977 20 G CA 0.078 45.152 45.100 -0.043 0.000 0.652 20 G HN 0.384 8.674 8.290 -0.000 0.000 0.531 21 I N 2.253 122.801 120.570 -0.037 0.000 2.321 21 I HA 0.435 4.531 4.170 -0.123 0.000 0.291 21 I C 1.206 177.342 176.117 0.031 0.000 0.998 21 I CA -0.673 60.560 61.300 -0.112 0.000 1.227 21 I CB 0.893 38.684 38.000 -0.349 0.000 1.368 21 I HN 0.370 8.580 8.210 -0.000 0.000 0.466 22 S N 6.082 121.795 115.700 0.022 0.000 2.624 22 S HA 0.336 4.733 4.470 -0.123 0.000 0.263 22 S C 1.189 175.887 174.600 0.164 0.000 1.287 22 S CA -0.574 57.683 58.200 0.094 0.000 0.990 22 S CB 1.344 64.587 63.200 0.072 0.000 0.950 22 S HN 0.617 8.927 8.310 -0.000 0.000 0.561 23 L N 0.035 121.360 121.223 0.171 0.000 2.093 23 L HA -0.050 4.216 4.340 -0.123 0.000 0.208 23 L C 2.198 179.169 176.870 0.170 0.000 1.085 23 L CA 0.846 55.801 54.840 0.192 0.000 0.755 23 L CB -0.491 41.630 42.059 0.104 0.000 0.904 23 L HN 0.656 8.886 8.230 -0.000 0.000 0.435 24 L N -0.059 121.246 121.223 0.137 0.000 2.012 24 L HA -0.258 4.008 4.340 -0.123 0.000 0.210 24 L C 2.413 179.331 176.870 0.079 0.000 1.073 24 L CA 1.802 56.741 54.840 0.164 0.000 0.748 24 L CB -0.609 41.549 42.059 0.165 0.000 0.891 24 L HN 0.236 8.466 8.230 -0.000 0.000 0.431 25 E N -2.090 118.125 120.200 0.025 0.000 2.110 25 E HA -0.256 4.020 4.350 -0.123 0.000 0.193 25 E C 2.154 178.645 176.600 -0.182 0.000 0.988 25 E CA 1.429 57.783 56.400 -0.076 0.000 0.804 25 E CB -0.267 29.406 29.700 -0.044 0.000 0.745 25 E HN 0.515 8.875 8.360 -0.000 0.000 0.458 26 W N 0.758 122.003 121.300 -0.091 0.000 2.381 26 W HA -0.114 4.569 4.660 0.038 0.000 0.301 26 W C 2.577 178.998 176.519 -0.163 0.000 1.205 26 W CA 0.840 58.093 57.345 -0.153 0.000 1.285 26 W CB -0.083 29.306 29.460 -0.119 0.000 1.133 26 W HN 0.079 8.259 8.180 -0.000 0.000 0.521 27 A N -0.718 122.183 122.820 0.135 0.000 1.908 27 A HA -0.301 3.945 4.320 -0.123 0.000 0.218 27 A C 1.895 179.351 177.584 -0.213 0.000 1.181 27 A CA 1.832 53.952 52.037 0.137 0.000 0.627 27 A CB -1.543 17.622 19.000 0.276 0.000 0.818 27 A HN 0.474 8.624 8.150 -0.000 0.000 0.445 28 c N -1.226 116.867 118.600 -0.845 0.000 2.462 28 c HA -0.029 4.467 4.570 -0.123 0.000 0.278 28 c C 2.670 176.426 174.090 -0.556 0.000 1.253 28 c CA 1.262 56.592 56.329 -1.666 0.000 1.713 28 c CB -1.373 40.209 42.510 -1.547 0.000 2.049 28 c HN 0.407 8.637 8.230 -0.000 0.000 0.477 29 V N 1.407 121.167 119.914 -0.256 0.000 2.287 29 V HA -0.226 3.820 4.120 -0.123 0.000 0.248 29 V C 2.492 178.583 176.094 -0.006 0.000 1.053 29 V CA 2.425 64.691 62.300 -0.057 0.000 1.027 29 V CB -0.671 31.055 31.823 -0.162 0.000 0.646 29 V HN 0.614 8.804 8.190 -0.000 0.000 0.447 30 L N -1.405 119.823 121.223 0.008 0.000 2.141 30 L HA -0.157 4.110 4.340 -0.123 0.000 0.209 30 L C 2.357 179.114 176.870 -0.187 0.000 1.094 30 L CA 1.573 56.407 54.840 -0.010 0.000 0.763 30 L CB -0.616 41.461 42.059 0.030 0.000 0.908 30 L HN 0.381 8.611 8.230 -0.000 0.000 0.437 31 F N 0.514 120.186 119.950 -0.462 0.000 2.102 31 F HA -0.248 4.200 4.527 -0.133 0.000 0.298 31 F C 2.749 178.233 175.800 -0.526 0.000 1.105 31 F CA 1.720 59.173 58.000 -0.913 0.000 1.239 31 F CB -0.342 38.165 39.000 -0.821 0.000 0.991 31 F HN 0.122 8.422 8.300 -0.000 0.000 0.474 32 H N -1.000 117.888 119.070 -0.303 0.000 2.495 32 H HA -0.034 4.442 4.556 -0.132 0.000 0.287 32 H C 2.133 177.333 175.328 -0.214 0.000 1.033 32 H CA 1.628 57.531 56.048 -0.243 0.000 1.307 32 H CB -0.599 29.152 29.762 -0.018 0.000 1.401 32 H HN 0.302 8.582 8.280 -0.000 0.000 0.555 33 T N -0.087 114.437 114.554 -0.051 0.000 2.851 33 T HA -0.071 4.206 4.350 -0.123 0.000 0.262 33 T C 1.933 176.607 174.700 -0.044 0.000 1.043 33 T CA 1.614 63.737 62.100 0.039 0.000 1.140 33 T CB 0.038 69.033 68.868 0.211 0.000 0.872 33 T HN 0.462 8.702 8.240 -0.000 0.000 0.446 34 S N -0.938 114.673 115.700 -0.148 0.000 2.817 34 S HA 0.452 4.849 4.470 -0.123 0.000 0.262 34 S C 1.458 175.911 174.600 -0.245 0.000 1.051 34 S CA 0.443 58.565 58.200 -0.130 0.000 1.185 34 S CB 0.370 63.554 63.200 -0.027 0.000 1.152 34 S HN 0.634 8.944 8.310 -0.000 0.000 0.653 35 G N 1.329 109.801 108.800 -0.548 0.000 2.225 35 G HA2 -0.334 3.552 3.960 -0.123 0.000 0.267 35 G HA3 -0.334 3.552 3.960 -0.123 0.000 0.267 35 G C 0.311 175.042 174.900 -0.282 0.000 1.024 35 G CA 0.218 44.901 45.100 -0.694 0.000 0.784 35 G HN 0.842 9.132 8.290 -0.000 0.000 0.507 36 Y N -2.209 118.028 120.300 -0.106 0.000 4.409 36 Y HA -0.184 4.285 4.550 -0.136 0.000 0.228 36 Y C 0.901 176.791 175.900 -0.017 0.000 1.108 36 Y CA 0.511 58.594 58.100 -0.027 0.000 1.955 36 Y CB -2.143 36.356 38.460 0.064 0.000 1.615 36 Y HN 0.576 8.856 8.280 -0.000 0.000 0.665 37 D N 0.760 121.212 120.400 0.086 0.000 2.365 37 D HA 0.238 4.804 4.640 -0.123 0.000 0.237 37 D C 1.303 177.644 176.300 0.068 0.000 1.190 37 D CA 0.657 54.697 54.000 0.066 0.000 0.867 37 D CB 0.890 41.706 40.800 0.027 0.000 1.050 37 D HN 0.316 8.686 8.370 -0.000 0.000 0.491 38 T N 0.905 115.505 114.554 0.076 0.000 3.025 38 T HA -0.169 4.107 4.350 -0.123 0.000 0.270 38 T C 1.164 175.920 174.700 0.094 0.000 1.126 38 T CA 1.081 63.231 62.100 0.084 0.000 1.105 38 T CB -0.051 68.862 68.868 0.074 0.000 0.884 38 T HN 0.450 8.690 8.240 -0.000 0.000 0.522 39 Q N 0.462 120.309 119.800 0.077 0.000 2.247 39 Q HA 0.515 4.781 4.340 -0.123 0.000 0.204 39 Q C 0.636 176.674 176.000 0.064 0.000 0.872 39 Q CA -0.390 55.460 55.803 0.079 0.000 0.951 39 Q CB 0.522 29.296 28.738 0.061 0.000 1.099 39 Q HN 0.677 8.947 8.270 -0.000 0.000 0.501 40 A N 0.933 123.785 122.820 0.054 0.000 2.540 40 A HA 0.274 4.520 4.320 -0.123 0.000 0.239 40 A C -0.160 177.420 177.584 -0.008 0.000 1.061 40 A CA 0.244 52.293 52.037 0.020 0.000 0.758 40 A CB 0.419 19.426 19.000 0.013 0.000 0.991 40 A HN 0.118 8.268 8.150 -0.000 0.000 0.502 41 V N 3.938 123.814 119.914 -0.064 0.000 2.524 41 V HA 0.472 4.519 4.120 -0.123 0.000 0.297 41 V C -0.614 175.387 176.094 -0.155 0.000 1.035 41 V CA -0.378 61.814 62.300 -0.180 0.000 0.867 41 V CB 1.627 33.342 31.823 -0.179 0.000 1.004 41 V HN 0.730 8.920 8.190 -0.000 0.000 0.426 42 V N 3.840 123.647 119.914 -0.179 0.000 2.709 42 V HA 0.506 4.552 4.120 -0.123 0.000 0.308 42 V C -0.346 175.677 176.094 -0.118 0.000 1.062 42 V CA -0.962 61.269 62.300 -0.115 0.000 0.901 42 V CB 2.450 34.230 31.823 -0.071 0.000 1.003 42 V HN 0.847 9.037 8.190 -0.000 0.000 0.425 43 N N 2.285 120.933 118.700 -0.086 0.000 2.524 43 N HA 0.449 5.116 4.740 -0.123 0.000 0.283 43 N C -0.924 174.552 175.510 -0.055 0.000 1.142 43 N CA -0.221 52.787 53.050 -0.070 0.000 0.984 43 N CB 0.871 39.324 38.487 -0.057 0.000 1.155 43 N HN 0.767 9.147 8.380 -0.000 0.000 0.467 44 D N 1.281 121.651 120.400 -0.050 0.000 2.336 44 D HA 0.087 4.653 4.640 -0.123 0.000 0.248 44 D C -1.093 175.177 176.300 -0.050 0.000 1.326 44 D CA -0.497 53.474 54.000 -0.048 0.000 0.973 44 D CB -0.115 40.656 40.800 -0.049 0.000 1.255 44 D HN 0.748 9.118 8.370 -0.000 0.000 0.558 45 N N 2.697 121.368 118.700 -0.049 0.000 2.724 45 N HA -0.226 4.441 4.740 -0.123 0.000 0.293 45 N C 0.938 176.406 175.510 -0.070 0.000 1.090 45 N CA 1.603 54.622 53.050 -0.053 0.000 0.793 45 N CB -1.196 37.263 38.487 -0.046 0.000 0.958 45 N HN 0.700 9.080 8.380 -0.000 0.000 0.575 46 G N -0.913 107.844 108.800 -0.073 0.000 2.199 46 G HA2 -0.235 3.651 3.960 -0.123 0.000 0.254 46 G HA3 -0.235 3.651 3.960 -0.123 0.000 0.254 46 G C 0.183 175.014 174.900 -0.114 0.000 0.982 46 G CA 0.841 45.880 45.100 -0.101 0.000 0.632 46 G HN 1.898 10.188 8.290 -0.000 0.000 0.529 47 S N -1.398 114.255 115.700 -0.078 0.000 2.732 47 S HA 0.880 5.277 4.470 -0.123 0.000 0.293 47 S C -0.656 173.942 174.600 -0.003 0.000 1.159 47 S CA 0.252 58.428 58.200 -0.040 0.000 0.847 47 S CB 2.575 65.747 63.200 -0.048 0.000 1.169 47 S HN 0.748 9.058 8.310 -0.000 0.000 0.501 48 T N 1.136 115.727 114.554 0.060 0.000 2.893 48 T HA 0.571 4.847 4.350 -0.123 0.000 0.293 48 T C -1.338 173.367 174.700 0.008 0.000 1.027 48 T CA -0.638 61.447 62.100 -0.024 0.000 0.988 48 T CB 1.547 70.362 68.868 -0.088 0.000 1.043 48 T HN 0.682 8.922 8.240 -0.000 0.000 0.461 49 E N 1.228 121.350 120.200 -0.130 0.000 2.183 49 E HA 0.492 4.769 4.350 -0.123 0.000 0.271 49 E C -1.383 175.128 176.600 -0.148 0.000 0.919 49 E CA -0.761 55.655 56.400 0.027 0.000 0.781 49 E CB 1.650 31.393 29.700 0.072 0.000 1.140 49 E HN 0.522 8.882 8.360 -0.000 0.000 0.402 50 Y N 0.783 121.173 120.300 0.150 0.000 2.393 50 Y HA 0.528 5.003 4.550 -0.125 0.000 0.341 50 Y C 0.884 176.882 175.900 0.164 0.000 0.988 50 Y CA -0.147 58.035 58.100 0.137 0.000 1.078 50 Y CB 2.039 40.573 38.460 0.123 0.000 1.203 50 Y HN 0.806 9.086 8.280 -0.000 0.000 0.453 51 G N 1.352 110.315 108.800 0.272 0.000 2.698 51 G HA2 -0.307 3.579 3.960 -0.123 0.000 0.233 51 G HA3 -0.307 3.579 3.960 -0.123 0.000 0.233 51 G C 0.465 175.484 174.900 0.198 0.000 1.352 51 G CA -0.014 45.222 45.100 0.225 0.000 0.879 51 G HN 0.842 9.132 8.290 -0.000 0.000 0.567 52 L N -0.914 120.410 121.223 0.167 0.000 2.051 52 L HA 0.075 4.341 4.340 -0.123 0.000 0.214 52 L C 2.424 179.296 176.870 0.004 0.000 1.076 52 L CA 2.996 57.861 54.840 0.041 0.000 0.758 52 L CB -0.546 41.481 42.059 -0.054 0.000 0.890 52 L HN 0.532 8.762 8.230 -0.000 0.000 0.433 53 F N -1.091 118.983 119.950 0.206 0.000 2.765 53 F HA 0.159 4.600 4.527 -0.144 0.000 0.302 53 F C 0.883 177.002 175.800 0.531 0.000 1.111 53 F CA -0.244 57.985 58.000 0.381 0.000 1.359 53 F CB 0.004 39.197 39.000 0.321 0.000 1.097 53 F HN 0.022 8.322 8.300 -0.000 0.000 0.577 54 Q N 1.061 121.149 119.800 0.479 0.000 2.453 54 Q HA -0.208 4.058 4.340 -0.123 0.000 0.330 54 Q C -0.328 175.930 176.000 0.430 0.000 1.417 54 Q CA 0.611 56.631 55.803 0.362 0.000 0.902 54 Q CB -1.945 26.944 28.738 0.252 0.000 1.154 54 Q HN 0.469 8.739 8.270 -0.000 0.000 0.395 55 I N 0.495 121.321 120.570 0.427 0.000 2.471 55 I HA 0.065 4.161 4.170 -0.123 0.000 0.286 55 I C 1.097 177.478 176.117 0.439 0.000 1.079 55 I CA 0.127 61.632 61.300 0.340 0.000 1.398 55 I CB 1.148 39.279 38.000 0.219 0.000 1.403 55 I HN 0.120 8.330 8.210 -0.000 0.000 0.530 56 S N 3.823 119.826 115.700 0.506 0.000 2.565 56 S HA 0.075 4.471 4.470 -0.123 0.000 0.274 56 S C 0.835 175.702 174.600 0.446 0.000 1.309 56 S CA -0.810 57.681 58.200 0.485 0.000 1.043 56 S CB 0.753 64.244 63.200 0.486 0.000 0.939 56 S HN 0.705 9.015 8.310 -0.000 0.000 0.504 57 D N 3.457 124.085 120.400 0.381 0.000 2.349 57 D HA -0.044 4.523 4.640 -0.123 0.000 0.224 57 D C 1.517 177.978 176.300 0.270 0.000 1.029 57 D CA 0.158 54.333 54.000 0.292 0.000 0.879 57 D CB -0.166 40.833 40.800 0.333 0.000 0.906 57 D HN 0.594 8.964 8.370 -0.000 0.000 0.528 58 R N -0.446 120.148 120.500 0.156 0.000 2.062 58 R HA -0.070 4.196 4.340 -0.123 0.000 0.231 58 R C 0.737 176.863 176.300 -0.289 0.000 1.136 58 R CA 1.517 57.558 56.100 -0.098 0.000 0.948 58 R CB -0.174 29.876 30.300 -0.417 0.000 0.845 58 R HN 0.186 8.456 8.270 -0.000 0.000 0.430 59 F N -3.287 116.616 119.950 -0.078 0.000 2.819 59 F HA 0.271 4.723 4.527 -0.125 0.000 0.325 59 F C 0.904 176.299 175.800 -0.675 0.000 1.041 59 F CA -0.788 56.910 58.000 -0.505 0.000 1.184 59 F CB -0.097 38.328 39.000 -0.959 0.000 1.019 59 F HN -0.013 8.287 8.300 -0.000 0.000 0.590 60 W N 0.082 121.494 121.300 0.187 0.000 2.574 60 W HA 0.250 4.846 4.660 -0.107 0.000 0.282 60 W C 0.871 177.397 176.519 0.012 0.000 1.197 60 W CA 0.271 57.660 57.345 0.073 0.000 1.376 60 W CB -0.324 29.152 29.460 0.026 0.000 1.091 60 W HN -0.038 8.142 8.180 -0.000 0.000 0.569 61 c N -0.461 118.251 118.600 0.186 0.000 2.971 61 c HA 0.723 5.219 4.570 -0.123 0.000 0.310 61 c C -0.379 173.689 174.090 -0.036 0.000 1.285 61 c CA -1.702 54.654 56.329 0.045 0.000 1.593 61 c CB 1.318 43.827 42.510 -0.001 0.000 2.076 61 c HN 0.145 8.375 8.230 -0.000 0.000 0.472 62 K N 1.687 122.035 120.400 -0.088 0.000 2.234 62 K HA 0.594 4.841 4.320 -0.123 0.000 0.277 62 K C 0.169 176.704 176.600 -0.109 0.000 1.038 62 K CA 0.174 56.392 56.287 -0.116 0.000 0.888 62 K CB 0.976 33.407 32.500 -0.115 0.000 1.091 62 K HN 1.054 9.304 8.250 -0.000 0.000 0.467 63 S N 1.662 117.328 115.700 -0.057 0.000 2.739 63 S HA 0.206 4.603 4.470 -0.123 0.000 0.306 63 S C 0.958 175.575 174.600 0.027 0.000 1.115 63 S CA -0.416 57.776 58.200 -0.014 0.000 0.985 63 S CB 1.503 64.769 63.200 0.111 0.000 1.133 63 S HN 0.643 8.953 8.310 -0.000 0.000 0.541 64 S N -0.489 115.241 115.700 0.051 0.000 2.436 64 S HA -0.073 4.323 4.470 -0.123 0.000 0.228 64 S C 1.537 176.187 174.600 0.084 0.000 1.014 64 S CA 0.771 59.001 58.200 0.051 0.000 0.950 64 S CB -0.716 62.511 63.200 0.046 0.000 0.784 64 S HN 0.852 9.162 8.310 -0.000 0.000 0.504 65 E N 0.198 120.470 120.200 0.121 0.000 2.150 65 E HA -0.098 4.178 4.350 -0.123 0.000 0.193 65 E C -0.233 176.495 176.600 0.213 0.000 0.985 65 E CA 0.668 57.149 56.400 0.136 0.000 0.814 65 E CB 0.038 29.817 29.700 0.132 0.000 0.752 65 E HN 0.506 8.866 8.360 -0.000 0.000 0.466 66 F N 0.696 120.656 119.950 0.017 0.000 2.622 66 F HA 0.409 4.862 4.527 -0.124 0.000 0.338 66 F C -2.545 173.251 175.800 -0.006 0.000 1.334 66 F CA -3.268 54.731 58.000 -0.000 0.000 1.179 66 F CB 1.446 40.441 39.000 -0.008 0.000 1.471 66 F HN -0.123 8.177 8.300 -0.000 0.000 0.576 67 P HA -0.155 4.265 4.420 -0.000 0.000 0.218 67 P C 1.215 178.363 177.300 -0.254 0.000 1.149 67 P CA 1.153 64.190 63.100 -0.106 0.000 0.817 67 P CB 0.178 31.864 31.700 -0.022 0.000 0.785 68 E N 0.044 120.061 120.200 -0.305 0.000 2.512 68 E HA -0.011 4.266 4.350 -0.123 0.000 0.195 68 E C 0.321 176.478 176.600 -0.739 0.000 1.083 68 E CA -0.195 56.004 56.400 -0.335 0.000 0.873 68 E CB -0.145 29.541 29.700 -0.024 0.000 0.897 68 E HN 0.060 8.420 8.360 -0.000 0.000 0.514 69 S N 0.589 115.470 115.700 -1.365 0.000 2.550 69 S HA -0.126 4.270 4.470 -0.123 0.000 0.285 69 S C 1.078 175.412 174.600 -0.444 0.000 1.326 69 S CA -0.021 57.464 58.200 -1.192 0.000 1.037 69 S CB 1.044 63.774 63.200 -0.783 0.000 0.838 69 S HN 0.282 8.592 8.310 -0.000 0.000 0.519 70 E N 2.975 123.042 120.200 -0.222 0.000 2.153 70 E HA -0.212 4.064 4.350 -0.123 0.000 0.194 70 E C 0.859 177.372 176.600 -0.146 0.000 0.988 70 E CA 1.353 57.677 56.400 -0.126 0.000 0.811 70 E CB -0.436 29.228 29.700 -0.059 0.000 0.746 70 E HN 0.864 9.224 8.360 -0.000 0.000 0.466 71 N N -0.329 118.281 118.700 -0.150 0.000 2.714 71 N HA -0.237 4.429 4.740 -0.123 0.000 0.253 71 N C 0.444 175.920 175.510 -0.056 0.000 1.024 71 N CA 0.291 53.285 53.050 -0.094 0.000 0.726 71 N CB -0.947 37.475 38.487 -0.108 0.000 0.908 71 N HN 0.258 8.638 8.380 -0.000 0.000 0.542 72 I N -0.656 119.867 120.570 -0.079 0.000 2.264 72 I HA -0.336 3.760 4.170 -0.123 0.000 0.248 72 I C 2.171 178.342 176.117 0.090 0.000 1.111 72 I CA 1.296 62.576 61.300 -0.034 0.000 1.382 72 I CB -0.340 37.568 38.000 -0.154 0.000 1.060 72 I HN 0.542 8.752 8.210 -0.000 0.000 0.418 73 c N 0.923 119.618 118.600 0.158 0.000 2.500 73 c HA 0.173 4.669 4.570 -0.123 0.000 0.273 73 c C 1.728 175.840 174.090 0.038 0.000 1.428 73 c CA 0.511 56.910 56.329 0.116 0.000 1.766 73 c CB -1.476 41.112 42.510 0.129 0.000 1.817 73 c HN 0.785 9.015 8.230 -0.000 0.000 0.543 74 G N 1.257 110.066 108.800 0.015 0.000 2.298 74 G HA2 -0.249 3.637 3.960 -0.123 0.000 0.287 74 G HA3 -0.249 3.637 3.960 -0.123 0.000 0.287 74 G C -0.393 174.495 174.900 -0.019 0.000 1.075 74 G CA 0.595 45.688 45.100 -0.013 0.000 0.960 74 G HN 0.647 8.937 8.290 -0.000 0.000 0.502 75 I N -0.894 119.663 120.570 -0.022 0.000 2.918 75 I HA 0.620 4.716 4.170 -0.123 0.000 0.301 75 I C 0.172 176.256 176.117 -0.055 0.000 1.312 75 I CA -0.757 60.523 61.300 -0.033 0.000 1.007 75 I CB 1.946 39.931 38.000 -0.025 0.000 1.281 75 I HN 0.281 8.491 8.210 -0.000 0.000 0.440 76 S N 3.814 119.475 115.700 -0.065 0.000 2.549 76 S HA 0.117 4.514 4.470 -0.123 0.000 0.279 76 S C 1.055 175.568 174.600 -0.144 0.000 1.321 76 S CA -0.447 57.697 58.200 -0.094 0.000 1.054 76 S CB 0.850 64.006 63.200 -0.073 0.000 0.899 76 S HN 0.776 9.086 8.310 -0.000 0.000 0.497 77 c N 3.351 121.795 118.600 -0.259 0.000 2.419 77 c HA -0.030 4.467 4.570 -0.123 0.000 0.283 77 c C 2.043 175.903 174.090 -0.383 0.000 1.373 77 c CA 0.263 56.293 56.329 -0.500 0.000 1.781 77 c CB -1.279 40.538 42.510 -1.156 0.000 1.886 77 c HN 0.837 9.067 8.230 -0.000 0.000 0.520 78 D N 0.837 121.113 120.400 -0.207 0.000 2.264 78 D HA -0.085 4.482 4.640 -0.123 0.000 0.208 78 D C 2.008 178.296 176.300 -0.019 0.000 0.966 78 D CA 0.846 54.808 54.000 -0.064 0.000 0.864 78 D CB -0.361 40.425 40.800 -0.022 0.000 0.933 78 D HN 0.443 8.813 8.370 -0.000 0.000 0.499 79 K N 0.408 120.785 120.400 -0.037 0.000 2.515 79 K HA 0.033 4.280 4.320 -0.123 0.000 0.196 79 K C 1.586 178.197 176.600 0.017 0.000 1.038 79 K CA 0.151 56.432 56.287 -0.010 0.000 0.967 79 K CB 0.114 32.601 32.500 -0.022 0.000 0.780 79 K HN 0.303 8.553 8.250 -0.000 0.000 0.483 80 L N 0.313 121.552 121.223 0.028 0.000 2.667 80 L HA 0.169 4.435 4.340 -0.123 0.000 0.232 80 L C 1.060 178.019 176.870 0.148 0.000 1.138 80 L CA 0.060 54.958 54.840 0.096 0.000 0.921 80 L CB 0.114 42.245 42.059 0.122 0.000 1.180 80 L HN -0.050 8.180 8.230 -0.000 0.000 0.487 81 L N 0.063 121.358 121.223 0.119 0.000 3.066 81 L HA 0.214 4.480 4.340 -0.123 0.000 0.265 81 L C -0.257 176.666 176.870 0.089 0.000 1.232 81 L CA -0.308 54.610 54.840 0.131 0.000 1.031 81 L CB -0.027 42.125 42.059 0.154 0.000 1.379 81 L HN 0.242 8.472 8.230 -0.000 0.000 0.563 82 D N -3.356 117.087 120.400 0.073 0.000 2.650 82 D HA 0.205 4.771 4.640 -0.123 0.000 0.255 82 D C 0.052 176.383 176.300 0.053 0.000 1.135 82 D CA -0.633 53.399 54.000 0.054 0.000 1.099 82 D CB 0.670 41.493 40.800 0.038 0.000 1.273 82 D HN -0.256 8.114 8.370 -0.000 0.000 0.628 83 D N -1.103 119.320 120.400 0.039 0.000 2.328 83 D HA 0.090 4.656 4.640 -0.123 0.000 0.221 83 D C -0.525 175.791 176.300 0.028 0.000 1.072 83 D CA 0.165 54.185 54.000 0.034 0.000 0.850 83 D CB 0.053 40.868 40.800 0.025 0.000 0.922 83 D HN 0.385 8.755 8.370 -0.000 0.000 0.516 84 E N 0.675 120.892 120.200 0.028 0.000 2.055 84 E HA 0.148 4.425 4.350 -0.123 0.000 0.274 84 E C 0.382 176.997 176.600 0.026 0.000 0.949 84 E CA -0.399 56.012 56.400 0.018 0.000 0.775 84 E CB 1.394 31.100 29.700 0.010 0.000 1.097 84 E HN -0.141 8.219 8.360 -0.000 0.000 0.404 85 L N 2.759 123.999 121.223 0.028 0.000 2.591 85 L HA 0.052 4.318 4.340 -0.123 0.000 0.228 85 L C 0.866 177.738 176.870 0.005 0.000 1.133 85 L CA 0.930 55.799 54.840 0.047 0.000 0.880 85 L CB -0.606 41.496 42.059 0.071 0.000 1.033 85 L HN 0.482 8.712 8.230 -0.000 0.000 0.450 86 D N 0.319 120.707 120.400 -0.020 0.000 2.104 86 D HA -0.225 4.341 4.640 -0.123 0.000 0.194 86 D C 1.672 177.926 176.300 -0.076 0.000 0.994 86 D CA 1.691 55.659 54.000 -0.053 0.000 0.830 86 D CB 0.056 40.829 40.800 -0.045 0.000 0.959 86 D HN 0.441 8.811 8.370 -0.000 0.000 0.452 87 D N 0.356 120.724 120.400 -0.054 0.000 2.144 87 D HA -0.144 4.423 4.640 -0.123 0.000 0.200 87 D C 1.208 177.451 176.300 -0.095 0.000 0.978 87 D CA 0.945 54.906 54.000 -0.066 0.000 0.833 87 D CB -0.694 40.083 40.800 -0.039 0.000 0.961 87 D HN 0.154 8.524 8.370 -0.000 0.000 0.470 88 D N 0.602 120.962 120.400 -0.067 0.000 2.104 88 D HA -0.102 4.464 4.640 -0.123 0.000 0.194 88 D C 2.165 178.215 176.300 -0.415 0.000 0.994 88 D CA 0.890 54.827 54.000 -0.105 0.000 0.830 88 D CB -0.281 40.590 40.800 0.118 0.000 0.959 88 D HN 0.292 8.662 8.370 -0.000 0.000 0.452 89 I N 0.856 121.207 120.570 -0.364 0.000 2.179 89 I HA -0.265 3.831 4.170 -0.123 0.000 0.242 89 I C 2.417 178.264 176.117 -0.450 0.000 1.088 89 I CA 1.056 62.038 61.300 -0.531 0.000 1.357 89 I CB -0.276 37.557 38.000 -0.279 0.000 1.051 89 I HN -0.020 8.190 8.210 -0.000 0.000 0.409 90 A N -0.334 122.314 122.820 -0.286 0.000 1.908 90 A HA -0.300 3.946 4.320 -0.123 0.000 0.218 90 A C 2.528 179.984 177.584 -0.213 0.000 1.181 90 A CA 2.014 53.916 52.037 -0.225 0.000 0.627 90 A CB -1.363 17.551 19.000 -0.145 0.000 0.818 90 A HN 0.625 8.775 8.150 -0.000 0.000 0.445 91 c N -0.813 117.657 118.600 -0.217 0.000 2.446 91 c HA 0.132 4.628 4.570 -0.123 0.000 0.277 91 c C 3.176 177.107 174.090 -0.264 0.000 1.275 91 c CA 1.122 57.348 56.329 -0.173 0.000 1.727 91 c CB -1.332 41.105 42.510 -0.122 0.000 2.010 91 c HN 0.681 8.911 8.230 -0.000 0.000 0.486 92 A N 0.216 122.775 122.820 -0.434 0.000 1.940 92 A HA -0.198 4.048 4.320 -0.123 0.000 0.219 92 A C 2.179 179.667 177.584 -0.159 0.000 1.176 92 A CA 1.930 53.735 52.037 -0.388 0.000 0.631 92 A CB -0.575 17.733 19.000 -1.153 0.000 0.814 92 A HN 0.766 8.916 8.150 -0.000 0.000 0.446 93 K N -0.221 120.046 120.400 -0.222 0.000 2.097 93 K HA -0.100 4.146 4.320 -0.123 0.000 0.205 93 K C 2.029 178.688 176.600 0.099 0.000 1.050 93 K CA 1.488 57.754 56.287 -0.035 0.000 0.938 93 K CB -0.110 32.193 32.500 -0.328 0.000 0.718 93 K HN 0.440 8.690 8.250 -0.000 0.000 0.442 94 K N 0.620 121.010 120.400 -0.017 0.000 2.057 94 K HA -0.073 4.173 4.320 -0.123 0.000 0.206 94 K C 2.066 178.652 176.600 -0.022 0.000 1.050 94 K CA 1.171 57.485 56.287 0.045 0.000 0.935 94 K CB -0.105 32.444 32.500 0.081 0.000 0.715 94 K HN 0.097 8.347 8.250 -0.000 0.000 0.439 95 I N 1.252 121.634 120.570 -0.312 0.000 2.179 95 I HA -0.292 3.804 4.170 -0.123 0.000 0.242 95 I C 2.312 178.349 176.117 -0.133 0.000 1.088 95 I CA 1.136 62.027 61.300 -0.681 0.000 1.357 95 I CB -0.226 37.041 38.000 -1.222 0.000 1.051 95 I HN 0.136 8.346 8.210 -0.000 0.000 0.409 96 L N 0.433 121.743 121.223 0.145 0.000 2.042 96 L HA -0.243 4.023 4.340 -0.123 0.000 0.210 96 L C 2.784 179.721 176.870 0.111 0.000 1.076 96 L CA 1.547 56.533 54.840 0.244 0.000 0.749 96 L CB -0.527 41.735 42.059 0.339 0.000 0.893 96 L HN 0.280 8.510 8.230 -0.000 0.000 0.432 97 A N -0.325 122.572 122.820 0.128 0.000 1.929 97 A HA -0.120 4.127 4.320 -0.123 0.000 0.216 97 A C 2.087 179.716 177.584 0.075 0.000 1.176 97 A CA 1.289 53.373 52.037 0.078 0.000 0.628 97 A CB -0.370 18.720 19.000 0.150 0.000 0.816 97 A HN 0.384 8.534 8.150 -0.000 0.000 0.444 98 I N -1.472 119.165 120.570 0.110 0.000 2.385 98 I HA -0.056 4.041 4.170 -0.123 0.000 0.244 98 I C 2.456 178.653 176.117 0.134 0.000 1.089 98 I CA 1.516 62.900 61.300 0.141 0.000 1.410 98 I CB -0.062 38.095 38.000 0.261 0.000 1.117 98 I HN 0.285 8.495 8.210 -0.000 0.000 0.429 99 K N 0.410 120.898 120.400 0.146 0.000 2.214 99 K HA 0.258 4.504 4.320 -0.123 0.000 0.201 99 K C 0.689 177.353 176.600 0.106 0.000 1.049 99 K CA 0.918 57.291 56.287 0.143 0.000 0.978 99 K CB 0.568 33.191 32.500 0.204 0.000 0.842 99 K HN 0.372 8.622 8.250 -0.000 0.000 0.474 100 G N 0.633 109.494 108.800 0.102 0.000 2.541 100 G HA2 -0.212 3.674 3.960 -0.123 0.000 0.686 100 G HA3 -0.212 3.674 3.960 -0.123 0.000 0.686 100 G C 0.099 175.116 174.900 0.195 0.000 1.286 100 G CA -0.268 44.899 45.100 0.111 0.000 0.894 100 G HN 0.151 8.441 8.290 -0.000 0.000 0.575 101 I N 0.321 120.967 120.570 0.127 0.000 2.530 101 I HA -0.032 4.064 4.170 -0.123 0.000 0.257 101 I C 2.023 178.265 176.117 0.208 0.000 1.179 101 I CA 2.314 63.683 61.300 0.116 0.000 1.440 101 I CB -0.207 37.570 38.000 -0.372 0.000 1.087 101 I HN 0.497 8.707 8.210 -0.000 0.000 0.440 102 D N -0.731 119.763 120.400 0.156 0.000 2.311 102 D HA -0.263 4.303 4.640 -0.123 0.000 0.212 102 D C 1.851 178.223 176.300 0.119 0.000 0.972 102 D CA 0.996 55.082 54.000 0.144 0.000 0.887 102 D CB -0.388 40.476 40.800 0.107 0.000 0.915 102 D HN 0.540 8.910 8.370 -0.000 0.000 0.497 103 Y N 0.314 120.593 120.300 -0.035 0.000 2.165 103 Y HA -0.177 4.293 4.550 -0.132 0.000 0.286 103 Y C 0.592 176.304 175.900 -0.312 0.000 1.155 103 Y CA 1.059 58.994 58.100 -0.275 0.000 1.164 103 Y CB -0.037 37.996 38.460 -0.711 0.000 0.978 103 Y HN -0.044 8.236 8.280 -0.000 0.000 0.513 104 W N 3.220 124.595 121.300 0.125 0.000 2.365 104 W HA 0.155 4.773 4.660 -0.071 0.000 0.371 104 W C 0.884 177.416 176.519 0.022 0.000 1.006 104 W CA -0.583 56.798 57.345 0.059 0.000 1.528 104 W CB 0.384 29.922 29.460 0.131 0.000 1.497 104 W HN 0.230 8.410 8.180 -0.000 0.000 0.367 105 K N 1.976 122.408 120.400 0.053 0.000 2.281 105 K HA -0.157 4.090 4.320 -0.123 0.000 0.203 105 K C 2.026 178.673 176.600 0.078 0.000 1.046 105 K CA 1.353 57.666 56.287 0.044 0.000 0.938 105 K CB 0.155 32.636 32.500 -0.031 0.000 0.737 105 K HN 0.354 8.604 8.250 -0.000 0.000 0.458 106 A N 0.456 123.346 122.820 0.116 0.000 2.066 106 A HA -0.153 4.093 4.320 -0.123 0.000 0.218 106 A C 1.841 179.461 177.584 0.059 0.000 1.157 106 A CA 0.674 52.748 52.037 0.061 0.000 0.670 106 A CB -0.491 18.567 19.000 0.097 0.000 0.804 106 A HN 0.379 8.529 8.150 -0.000 0.000 0.453 107 Y N 0.951 121.250 120.300 -0.002 0.000 2.053 107 Y HA -0.285 4.154 4.550 -0.185 0.000 0.277 107 Y C 2.321 178.185 175.900 -0.060 0.000 1.159 107 Y CA 2.463 60.527 58.100 -0.059 0.000 1.125 107 Y CB -0.390 38.035 38.460 -0.059 0.000 0.969 107 Y HN 0.297 8.577 8.280 -0.000 0.000 0.492 108 K N 0.023 120.352 120.400 -0.118 0.000 1.978 108 K HA -0.165 4.081 4.320 -0.123 0.000 0.214 108 K C -0.482 176.000 176.600 -0.197 0.000 1.049 108 K CA 1.877 58.031 56.287 -0.223 0.000 0.939 108 K CB -1.270 31.201 32.500 -0.049 0.000 0.721 108 K HN 0.311 8.561 8.250 -0.000 0.000 0.441 109 P HA -0.143 4.277 4.420 -0.000 0.000 0.217 109 P C 1.107 178.323 177.300 -0.141 0.000 1.150 109 P CA 1.464 64.495 63.100 -0.114 0.000 0.832 109 P CB 0.069 31.717 31.700 -0.087 0.000 0.787 110 M N -1.750 117.737 119.600 -0.188 0.000 2.461 110 M HA 0.110 4.516 4.480 -0.123 0.000 0.255 110 M C 1.025 177.273 176.300 -0.086 0.000 1.137 110 M CA 0.430 55.605 55.300 -0.208 0.000 1.086 110 M CB -0.837 31.412 32.600 -0.586 0.000 1.356 110 M HN -0.032 8.258 8.290 -0.000 0.000 0.487 111 c N -0.146 118.350 118.600 -0.174 0.000 2.859 111 c HA 0.352 4.848 4.570 -0.123 0.000 0.256 111 c C 1.853 175.767 174.090 -0.292 0.000 1.660 111 c CA -0.319 55.905 56.329 -0.175 0.000 1.755 111 c CB -0.998 41.401 42.510 -0.185 0.000 3.127 111 c HN 0.373 8.603 8.230 -0.000 0.000 0.494 112 S N 1.387 116.940 115.700 -0.245 0.000 2.535 112 S HA 0.077 4.474 4.470 -0.123 0.000 0.214 112 S C 0.590 175.135 174.600 -0.091 0.000 0.980 112 S CA 0.200 58.263 58.200 -0.229 0.000 0.907 112 S CB 0.125 63.198 63.200 -0.212 0.000 0.790 112 S HN 0.923 9.233 8.310 -0.000 0.000 0.510 113 E N -0.270 119.913 120.200 -0.029 0.000 2.454 113 E HA 0.496 4.772 4.350 -0.123 0.000 0.279 113 E C -1.311 175.337 176.600 0.079 0.000 1.029 113 E CA -1.192 55.218 56.400 0.017 0.000 0.831 113 E CB 0.518 30.220 29.700 0.004 0.000 1.405 113 E HN -0.145 8.215 8.360 -0.000 0.000 0.463 114 K N 0.791 121.232 120.400 0.068 0.000 3.257 114 K HA -0.196 4.050 4.320 -0.123 0.000 0.270 114 K C 0.494 177.192 176.600 0.164 0.000 0.984 114 K CA 0.551 56.884 56.287 0.077 0.000 0.739 114 K CB -1.581 30.953 32.500 0.056 0.000 1.351 114 K HN 0.544 8.794 8.250 -0.000 0.000 0.463 115 L N -0.199 121.134 121.223 0.184 0.000 2.418 115 L HA -0.088 4.179 4.340 -0.123 0.000 0.218 115 L C 2.337 179.363 176.870 0.260 0.000 1.125 115 L CA 0.572 55.609 54.840 0.329 0.000 0.835 115 L CB -0.143 42.041 42.059 0.209 0.000 0.953 115 L HN 0.248 8.478 8.230 -0.000 0.000 0.454 116 E N 1.128 121.392 120.200 0.107 0.000 2.153 116 E HA -0.263 4.014 4.350 -0.123 0.000 0.194 116 E C 2.136 178.723 176.600 -0.021 0.000 0.988 116 E CA 1.317 57.747 56.400 0.050 0.000 0.811 116 E CB -0.056 29.653 29.700 0.016 0.000 0.746 116 E HN 0.617 8.977 8.360 -0.000 0.000 0.466 117 Q N -1.290 118.419 119.800 -0.151 0.000 2.291 117 Q HA -0.165 4.102 4.340 -0.123 0.000 0.206 117 Q C 1.270 177.032 176.000 -0.396 0.000 0.976 117 Q CA 1.413 57.008 55.803 -0.345 0.000 0.875 117 Q CB -0.700 27.694 28.738 -0.573 0.000 0.927 117 Q HN 0.390 8.660 8.270 -0.000 0.000 0.450 118 W N 1.579 122.892 121.300 0.023 0.000 3.180 118 W HA 0.221 4.827 4.660 -0.090 0.000 0.254 118 W C 0.753 177.295 176.519 0.039 0.000 1.318 118 W CA -0.807 56.565 57.345 0.044 0.000 1.608 118 W CB 0.362 29.867 29.460 0.075 0.000 1.124 118 W HN -0.000 8.180 8.180 -0.000 0.000 0.694 119 R N 1.214 121.808 120.500 0.157 0.000 2.491 119 R HA 0.224 4.490 4.340 -0.123 0.000 0.283 119 R C -0.483 175.863 176.300 0.076 0.000 1.072 119 R CA -0.223 55.941 56.100 0.107 0.000 1.048 119 R CB 0.567 30.904 30.300 0.061 0.000 0.983 119 R HN 0.029 8.299 8.270 -0.000 0.000 0.450 120 c N 4.986 123.624 118.600 0.064 0.000 2.281 120 c HA 0.357 4.853 4.570 -0.123 0.000 0.325 120 c C 0.687 174.804 174.090 0.044 0.000 1.282 120 c CA -0.592 55.770 56.329 0.056 0.000 1.640 120 c CB 0.688 43.230 42.510 0.054 0.000 2.288 120 c HN 0.902 9.132 8.230 -0.000 0.000 0.507 121 E N 2.391 122.621 120.200 0.049 0.000 2.474 121 E HA 0.027 4.304 4.350 -0.123 0.000 0.195 121 E C 0.326 176.967 176.600 0.068 0.000 1.039 121 E CA 0.059 56.485 56.400 0.044 0.000 0.881 121 E CB 0.182 29.898 29.700 0.027 0.000 0.970 121 E HN 0.670 9.030 8.360 -0.000 0.000 0.486 122 K N 2.696 123.164 120.400 0.113 0.000 2.383 122 K HA 0.128 4.374 4.320 -0.123 0.000 0.286 122 K C -2.313 174.410 176.600 0.205 0.000 1.051 122 K CA -1.427 54.939 56.287 0.132 0.000 0.974 122 K CB 0.591 33.164 32.500 0.122 0.000 0.968 122 K HN -0.231 8.019 8.250 -0.000 0.000 0.475 123 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 123 P CA 0.000 63.181 63.100 0.134 0.000 0.800 123 P CB 0.000 31.738 31.700 0.063 0.000 0.726