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 2k49_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSGWYELSKS SNDQFKFVLK AGNGEVILTS ELYTGKSGAM NGIESVQTNS DATA SEQUENCE PIEARYAKEV AKNDKPYFNL KAANHQIIGT SQMYSSTAAR DNGIKSVMEN DATA SEQUENCE GKTTTIKDLT LEHHHHHH 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 M HA 0.000 4.512 4.480 0.053 0.000 0.227 1 M C 0.000 176.344 176.300 0.073 0.000 1.140 1 M CA 0.000 55.334 55.300 0.057 0.000 0.988 1 M CB 0.000 32.639 32.600 0.065 0.000 1.302 2 S N 1.131 116.874 115.700 0.071 0.000 2.501 2 S HA 0.053 4.582 4.470 0.098 0.000 0.220 2 S C 0.041 174.749 174.600 0.179 0.000 0.997 2 S CA 1.451 59.711 58.200 0.099 0.000 0.919 2 S CB 0.964 64.206 63.200 0.069 0.000 0.778 2 S HN 0.391 8.961 8.310 0.052 -0.229 0.523 3 G N -0.892 107.991 108.800 0.137 0.000 2.667 3 G HA2 0.642 4.734 3.960 0.265 0.000 0.310 3 G HA3 0.642 4.767 3.960 -0.104 -0.228 0.310 3 G C -2.936 172.106 174.900 0.237 0.000 1.259 3 G CA -1.207 43.965 45.100 0.120 0.000 1.019 3 G HN -0.453 7.840 8.290 0.085 0.049 0.496 4 W N -4.492 116.727 121.300 -0.135 0.000 2.988 4 W HA 0.370 5.008 4.660 -0.036 0.000 0.355 4 W C -3.093 173.305 176.519 -0.202 0.000 1.233 4 W CA -1.470 55.816 57.345 -0.097 0.000 1.176 4 W CB 1.611 31.058 29.460 -0.023 0.000 1.477 4 W HN -0.455 7.363 8.180 -0.604 0.000 0.582 5 Y N -2.395 117.997 120.300 0.153 0.000 2.387 5 Y HA 0.442 5.133 4.550 -0.031 -0.160 0.336 5 Y C -0.493 175.508 175.900 0.168 0.000 1.067 5 Y CA -1.348 56.792 58.100 0.066 0.000 1.114 5 Y CB 3.036 41.521 38.460 0.041 0.000 1.208 5 Y HN 0.566 9.161 8.280 0.525 0.000 0.458 6 E N 1.997 122.348 120.200 0.251 0.000 2.220 6 E HA 0.470 5.132 4.350 0.244 -0.165 0.256 6 E C -1.806 174.935 176.600 0.235 0.000 0.881 6 E CA -1.212 55.323 56.400 0.224 0.000 0.766 6 E CB 3.512 33.303 29.700 0.152 0.000 1.187 6 E HN 0.345 8.820 8.360 0.193 0.000 0.419 7 L N 8.354 129.707 121.223 0.216 0.000 2.276 7 L HA 0.251 4.917 4.340 0.322 -0.133 0.286 7 L C -2.362 174.639 176.870 0.220 0.000 1.061 7 L CA -0.923 54.059 54.840 0.238 0.000 0.807 7 L CB 2.415 44.565 42.059 0.152 0.000 1.177 7 L HN 0.833 9.170 8.230 0.179 0.000 0.429 8 S N 4.431 120.277 115.700 0.243 0.000 2.599 8 S HA 0.379 4.980 4.470 0.219 0.000 0.287 8 S C -1.523 173.231 174.600 0.256 0.000 1.105 8 S CA -1.681 56.649 58.200 0.218 0.000 0.899 8 S CB 3.112 66.395 63.200 0.139 0.000 1.100 8 S HN 0.742 9.101 8.310 0.262 0.108 0.482 9 K N 2.044 122.576 120.400 0.219 0.000 2.156 9 K HA 0.302 4.788 4.320 0.033 -0.146 0.271 9 K C -0.473 176.178 176.600 0.085 0.000 0.995 9 K CA -0.822 55.531 56.287 0.110 0.000 0.890 9 K CB 1.572 34.131 32.500 0.099 0.000 1.073 9 K HN 0.460 8.838 8.250 0.212 0.000 0.454 10 S N 3.785 119.484 115.700 -0.002 0.000 2.738 10 S HA 0.245 4.783 4.470 0.115 0.000 0.284 10 S C 1.765 176.367 174.600 0.004 0.000 1.146 10 S CA -1.824 56.398 58.200 0.036 0.000 0.997 10 S CB 1.701 64.904 63.200 0.005 0.000 1.081 10 S HN 0.528 8.668 8.310 -0.106 0.106 0.553 11 S N 2.152 117.857 115.700 0.008 0.000 2.419 11 S HA -0.137 4.316 4.470 -0.029 0.000 0.233 11 S C 0.158 174.727 174.600 -0.051 0.000 1.016 11 S CA 2.383 60.566 58.200 -0.029 0.000 0.974 11 S CB -0.237 62.936 63.200 -0.044 0.000 0.786 11 S HN 0.453 8.778 8.310 0.025 0.000 0.492 12 N N 0.256 118.919 118.700 -0.061 0.000 2.370 12 N HA 0.124 4.829 4.740 -0.059 0.000 0.198 12 N C -0.827 174.614 175.510 -0.116 0.000 1.156 12 N CA -0.177 52.830 53.050 -0.072 0.000 0.839 12 N CB -0.092 38.358 38.487 -0.062 0.000 0.989 12 N HN -0.580 7.743 8.380 -0.053 0.025 0.468 13 D N -5.043 115.265 120.400 -0.154 0.000 2.946 13 D HA -0.325 4.214 4.640 -0.246 -0.047 0.202 13 D C -0.988 174.953 176.300 -0.599 0.000 1.068 13 D CA 2.222 56.055 54.000 -0.279 0.000 1.011 13 D CB -0.829 39.860 40.800 -0.185 0.000 1.105 13 D HN -0.016 8.085 8.370 -0.113 0.201 0.425 14 Q N -2.793 116.774 119.800 -0.388 0.000 2.392 14 Q HA -0.022 4.137 4.340 -0.425 -0.074 0.262 14 Q C 0.017 175.787 176.000 -0.384 0.000 1.003 14 Q CA 1.206 56.791 55.803 -0.363 0.000 0.888 14 Q CB 0.715 29.393 28.738 -0.101 0.000 1.260 14 Q HN -0.410 7.615 8.270 -0.226 0.109 0.435 15 F N 2.129 122.174 119.950 0.157 0.000 2.421 15 F HA 0.815 5.625 4.527 0.142 -0.198 0.337 15 F C -0.414 175.523 175.800 0.228 0.000 1.105 15 F CA -1.544 56.558 58.000 0.170 0.000 1.049 15 F CB 1.677 40.766 39.000 0.148 0.000 1.139 15 F HN 0.804 9.181 8.300 0.129 0.000 0.479 16 K N 1.548 122.154 120.400 0.343 0.000 2.482 16 K HA 0.509 5.013 4.320 0.308 0.000 0.251 16 K C -2.183 174.550 176.600 0.223 0.000 0.936 16 K CA -1.695 54.736 56.287 0.239 0.000 0.791 16 K CB 2.840 35.403 32.500 0.105 0.000 1.213 16 K HN 0.728 9.165 8.250 0.311 0.000 0.428 17 F N 0.014 120.047 119.950 0.138 0.000 2.450 17 F HA 0.995 5.807 4.527 0.107 -0.220 0.332 17 F C -1.616 174.242 175.800 0.097 0.000 1.093 17 F CA -3.089 54.979 58.000 0.114 0.000 1.003 17 F CB 2.478 41.541 39.000 0.106 0.000 1.151 17 F HN 0.210 8.359 8.300 -0.253 0.000 0.474 18 V N -2.342 117.674 119.914 0.171 0.000 2.540 18 V HA 0.791 5.028 4.120 -0.070 -0.159 0.302 18 V C -1.802 174.239 176.094 -0.089 0.000 1.035 18 V CA -2.690 59.603 62.300 -0.012 0.000 0.873 18 V CB 2.328 34.098 31.823 -0.088 0.000 0.992 18 V HN 0.763 8.983 8.190 0.225 0.105 0.428 19 L N 7.345 128.456 121.223 -0.187 0.000 2.264 19 L HA 0.634 4.756 4.340 -0.685 -0.193 0.289 19 L C -1.588 174.998 176.870 -0.473 0.000 1.044 19 L CA -1.497 53.059 54.840 -0.473 0.000 0.807 19 L CB 1.990 43.772 42.059 -0.462 0.000 1.192 19 L HN 0.738 8.895 8.230 -0.120 0.000 0.425 20 K N 6.049 126.014 120.400 -0.725 0.000 2.138 20 K HA 0.499 4.672 4.320 -0.458 -0.128 0.263 20 K C 0.142 176.445 176.600 -0.495 0.000 0.965 20 K CA -1.893 53.977 56.287 -0.695 0.000 0.868 20 K CB 1.504 33.303 32.500 -1.169 0.000 1.083 20 K HN 0.038 7.713 8.250 -0.957 0.000 0.443 21 A N 3.596 126.254 122.820 -0.270 0.000 1.858 21 A HA -0.235 4.021 4.320 -0.107 0.000 0.216 21 A C -0.174 177.370 177.584 -0.066 0.000 1.190 21 A CA 2.820 54.782 52.037 -0.125 0.000 0.617 21 A CB 0.130 19.100 19.000 -0.051 0.000 0.827 21 A HN 0.744 8.752 8.150 -0.237 0.000 0.443 22 G N -4.450 104.333 108.800 -0.028 0.000 4.264 22 G HA2 -0.018 4.340 3.960 0.291 0.000 0.204 22 G HA3 -0.018 4.013 3.960 0.117 0.000 0.204 22 G C -0.767 174.280 174.900 0.245 0.000 1.003 22 G CA 0.258 45.452 45.100 0.156 0.000 0.998 22 G HN 0.043 8.285 8.290 -0.080 0.000 0.361 23 N N 0.405 119.179 118.700 0.123 0.000 2.571 23 N HA -0.137 4.688 4.740 0.141 0.000 0.189 23 N C 1.124 176.725 175.510 0.152 0.000 1.154 23 N CA 0.218 53.343 53.050 0.125 0.000 0.907 23 N CB -0.814 37.712 38.487 0.065 0.000 0.977 23 N HN -0.327 8.092 8.380 0.066 0.000 0.449 24 G N -2.468 106.424 108.800 0.153 0.000 2.238 24 G HA2 -0.430 3.614 3.960 0.140 0.000 0.217 24 G HA3 -0.430 3.618 3.960 0.147 0.000 0.217 24 G C -0.880 173.972 174.900 -0.081 0.000 0.996 24 G CA -0.430 44.725 45.100 0.093 0.000 0.632 24 G HN -0.198 8.047 8.290 0.109 0.110 0.503 25 E N 2.473 122.632 120.200 -0.069 0.000 2.415 25 E HA -0.175 4.131 4.350 -0.074 0.000 0.260 25 E C -0.595 175.909 176.600 -0.159 0.000 1.016 25 E CA 0.303 56.651 56.400 -0.086 0.000 0.924 25 E CB 0.531 30.208 29.700 -0.039 0.000 0.961 25 E HN -0.547 7.908 8.360 -0.023 -0.109 0.459 26 V N 5.952 125.766 119.914 -0.166 0.000 2.488 26 V HA -0.077 4.008 4.120 -0.271 -0.127 0.277 26 V C 0.451 176.457 176.094 -0.147 0.000 1.046 26 V CA 0.808 62.986 62.300 -0.202 0.000 0.986 26 V CB 0.219 31.922 31.823 -0.200 0.000 0.989 26 V HN 0.332 8.438 8.190 -0.140 0.000 0.475 27 I N 2.533 123.027 120.570 -0.127 0.000 3.339 27 I HA 0.296 4.475 4.170 0.015 0.000 0.285 27 I C -0.818 175.253 176.117 -0.077 0.000 1.201 27 I CA 0.099 61.388 61.300 -0.019 0.000 1.434 27 I CB 1.441 39.490 38.000 0.082 0.000 1.152 27 I HN 0.684 8.787 8.210 -0.179 0.000 0.443 28 L N -0.079 121.073 121.223 -0.118 0.000 2.362 28 L HA 0.421 4.641 4.340 -0.199 0.000 0.275 28 L C -1.581 175.193 176.870 -0.160 0.000 0.998 28 L CA -1.217 53.542 54.840 -0.135 0.000 0.820 28 L CB 3.091 45.132 42.059 -0.030 0.000 1.270 28 L HN -0.581 7.565 8.230 -0.139 0.000 0.415 29 T N 6.614 121.051 114.554 -0.194 0.000 2.892 29 T HA 0.332 4.563 4.350 -0.199 0.000 0.311 29 T C -1.148 173.412 174.700 -0.233 0.000 1.033 29 T CA -0.812 61.166 62.100 -0.202 0.000 0.991 29 T CB 0.742 69.504 68.868 -0.177 0.000 0.981 29 T HN 0.707 8.755 8.240 -0.213 0.064 0.457 30 S N 6.555 122.036 115.700 -0.366 0.000 2.580 30 S HA 0.030 4.359 4.470 -0.234 0.000 0.274 30 S C -0.667 173.827 174.600 -0.177 0.000 1.329 30 S CA 1.096 59.082 58.200 -0.357 0.000 1.036 30 S CB 1.121 63.816 63.200 -0.843 0.000 0.919 30 S HN -0.032 7.991 8.310 -0.479 0.000 0.515 31 E N 2.651 122.779 120.200 -0.121 0.000 2.369 31 E HA -0.063 4.234 4.350 -0.088 0.000 0.255 31 E C -0.238 176.322 176.600 -0.068 0.000 1.172 31 E CA -0.982 55.352 56.400 -0.111 0.000 0.932 31 E CB 1.188 30.799 29.700 -0.149 0.000 1.040 31 E HN 0.213 8.498 8.360 -0.125 0.000 0.454 32 L N 1.062 122.253 121.223 -0.052 0.000 2.597 32 L HA -0.298 4.108 4.340 0.110 0.000 0.271 32 L C -0.302 176.563 176.870 -0.007 0.000 1.157 32 L CA 0.752 55.604 54.840 0.019 0.000 0.928 32 L CB -0.972 41.081 42.059 -0.011 0.000 1.216 32 L HN 0.144 8.334 8.230 -0.068 0.000 0.481 33 Y N 4.624 124.985 120.300 0.101 0.000 2.304 33 Y HA 0.111 4.726 4.550 0.109 0.000 0.328 33 Y C 1.119 177.113 175.900 0.157 0.000 1.123 33 Y CA 0.075 58.265 58.100 0.150 0.000 1.218 33 Y CB 1.237 39.836 38.460 0.232 0.000 1.207 33 Y HN 0.606 9.195 8.280 0.515 0.000 0.495 34 T N -0.465 114.233 114.554 0.240 0.000 3.148 34 T HA -0.070 4.339 4.350 0.098 0.000 0.253 34 T C -0.182 174.686 174.700 0.279 0.000 1.134 34 T CA 0.207 62.410 62.100 0.172 0.000 1.051 34 T CB 0.116 69.043 68.868 0.098 0.000 0.959 34 T HN 0.350 8.704 8.240 0.190 0.000 0.525 35 G N 0.214 109.259 108.800 0.408 0.000 2.719 35 G HA2 0.104 4.351 3.960 0.478 0.000 0.298 35 G HA3 0.104 4.210 3.960 0.244 0.000 0.298 35 G C -1.615 173.452 174.900 0.277 0.000 1.411 35 G CA -0.861 44.467 45.100 0.380 0.000 0.991 35 G HN -0.949 7.538 8.290 0.450 0.073 0.509 36 K N 2.575 122.926 120.400 -0.082 0.000 2.097 36 K HA -0.288 3.722 4.320 -0.518 0.000 0.205 36 K C 1.522 177.981 176.600 -0.236 0.000 1.050 36 K CA 2.765 58.761 56.287 -0.486 0.000 0.938 36 K CB 0.295 32.278 32.500 -0.863 0.000 0.718 36 K HN 0.327 8.554 8.250 -0.039 0.000 0.442 37 S N -1.733 113.891 115.700 -0.126 0.000 2.365 37 S HA -0.245 4.151 4.470 -0.123 0.000 0.225 37 S C 1.947 176.497 174.600 -0.084 0.000 1.039 37 S CA 3.380 61.525 58.200 -0.091 0.000 1.033 37 S CB -0.855 62.326 63.200 -0.032 0.000 0.887 37 S HN 0.059 8.315 8.310 -0.091 0.000 0.447 38 G N -0.935 107.861 108.800 -0.007 0.000 2.422 38 G HA2 -0.239 3.750 3.960 0.048 0.000 0.218 38 G HA3 -0.239 3.864 3.960 0.238 0.000 0.218 38 G C 0.829 175.551 174.900 -0.296 0.000 1.146 38 G CA 1.431 46.552 45.100 0.035 0.000 0.769 38 G HN -0.402 7.919 8.290 0.051 0.000 0.547 39 A N 2.062 124.592 122.820 -0.485 0.000 1.855 39 A HA -0.400 3.114 4.320 -1.344 0.000 0.215 39 A C 1.789 179.033 177.584 -0.566 0.000 1.191 39 A CA 2.853 54.471 52.037 -0.699 0.000 0.613 39 A CB -0.304 18.534 19.000 -0.270 0.000 0.829 39 A HN -0.635 7.295 8.150 -0.229 0.082 0.442 40 M N -2.002 117.344 119.600 -0.424 0.000 2.067 40 M HA -0.406 3.746 4.480 -0.546 0.000 0.260 40 M C 2.325 178.402 176.300 -0.372 0.000 1.069 40 M CA 1.831 56.878 55.300 -0.422 0.000 1.117 40 M CB -1.325 31.100 32.600 -0.292 0.000 1.334 40 M HN 0.272 8.358 8.290 -0.339 0.000 0.407 41 N N -0.649 117.900 118.700 -0.251 0.000 2.205 41 N HA -0.285 4.509 4.740 -0.162 -0.151 0.186 41 N C 2.464 177.873 175.510 -0.167 0.000 1.015 41 N CA 3.431 56.379 53.050 -0.170 0.000 0.862 41 N CB -0.063 38.369 38.487 -0.091 0.000 0.986 41 N HN 0.067 8.314 8.380 -0.222 0.000 0.429 42 G N -0.421 108.256 108.800 -0.204 0.000 2.418 42 G HA2 -0.300 3.677 3.960 0.027 0.000 0.217 42 G HA3 -0.300 3.708 3.960 -0.038 -0.070 0.217 42 G C 1.160 175.931 174.900 -0.214 0.000 1.158 42 G CA 2.001 47.042 45.100 -0.098 0.000 0.771 42 G HN -0.068 7.870 8.290 -0.263 0.194 0.545 43 I N 2.261 122.468 120.570 -0.606 0.000 2.179 43 I HA -0.610 3.118 4.170 -0.737 0.000 0.242 43 I C 1.810 177.668 176.117 -0.432 0.000 1.088 43 I CA 4.059 64.899 61.300 -0.766 0.000 1.357 43 I CB -0.237 37.099 38.000 -1.107 0.000 1.051 43 I HN -0.350 7.324 8.210 -0.724 0.102 0.409 44 E N -0.402 119.604 120.200 -0.323 0.000 2.110 44 E HA -0.347 4.101 4.350 -0.188 -0.211 0.193 44 E C 2.770 179.306 176.600 -0.107 0.000 0.988 44 E CA 2.824 59.110 56.400 -0.189 0.000 0.804 44 E CB -0.426 29.182 29.700 -0.153 0.000 0.745 44 E HN -0.145 8.003 8.360 -0.354 0.000 0.458 45 S N -0.222 115.427 115.700 -0.085 0.000 2.356 45 S HA -0.305 4.159 4.470 -0.010 0.000 0.223 45 S C 2.018 176.627 174.600 0.015 0.000 1.032 45 S CA 3.568 61.758 58.200 -0.016 0.000 1.005 45 S CB -0.147 63.064 63.200 0.018 0.000 0.867 45 S HN -0.026 8.028 8.310 -0.118 0.185 0.449 46 V N 1.862 121.789 119.914 0.021 0.000 2.392 46 V HA -0.515 3.679 4.120 0.124 0.000 0.249 46 V C 1.954 178.092 176.094 0.075 0.000 1.059 46 V CA 3.882 66.236 62.300 0.090 0.000 1.051 46 V CB -0.852 31.070 31.823 0.164 0.000 0.658 46 V HN 0.120 8.231 8.190 -0.020 0.067 0.455 47 Q N -1.769 118.038 119.800 0.012 0.000 2.096 47 Q HA -0.300 4.198 4.340 0.065 -0.119 0.204 47 Q C 2.044 178.061 176.000 0.029 0.000 0.982 47 Q CA 3.003 58.820 55.803 0.024 0.000 0.850 47 Q CB -0.136 28.587 28.738 -0.025 0.000 0.901 47 Q HN -0.156 7.993 8.270 -0.054 0.089 0.422 48 T N -1.262 113.302 114.554 0.016 0.000 2.904 48 T HA -0.185 4.175 4.350 0.018 0.000 0.267 48 T C 1.437 176.159 174.700 0.036 0.000 1.059 48 T CA 3.574 65.686 62.100 0.020 0.000 1.137 48 T CB -0.090 68.784 68.868 0.010 0.000 0.879 48 T HN -0.480 7.760 8.240 0.001 0.000 0.467 49 N N 0.294 119.024 118.700 0.050 0.000 2.354 49 N HA -0.101 4.670 4.740 0.052 0.000 0.179 49 N C 2.093 177.650 175.510 0.078 0.000 1.021 49 N CA 2.049 55.138 53.050 0.065 0.000 0.887 49 N CB -0.248 38.289 38.487 0.083 0.000 0.974 49 N HN 0.044 8.371 8.380 0.049 0.083 0.437 50 S N 2.202 117.953 115.700 0.085 0.000 2.368 50 S HA -0.177 4.357 4.470 0.107 0.000 0.226 50 S C -0.331 174.309 174.600 0.067 0.000 1.044 50 S CA 3.532 61.786 58.200 0.089 0.000 1.062 50 S CB -0.711 62.545 63.200 0.093 0.000 0.931 50 S HN 0.290 8.528 8.310 0.081 0.121 0.440 51 P HA 0.021 4.463 4.420 0.037 0.000 0.231 51 P C -0.993 176.331 177.300 0.040 0.000 1.168 51 P CA 0.805 63.928 63.100 0.040 0.000 0.779 51 P CB 0.224 31.943 31.700 0.031 0.000 0.844 52 I N 0.843 121.440 120.570 0.044 0.000 2.316 52 I HA 0.069 4.257 4.170 0.029 0.000 0.286 52 I C 0.042 176.189 176.117 0.050 0.000 1.107 52 I CA -0.738 60.584 61.300 0.037 0.000 1.219 52 I CB -0.872 37.144 38.000 0.026 0.000 1.455 52 I HN -0.429 7.633 8.210 0.050 0.178 0.498 53 E N 7.577 127.818 120.200 0.067 0.000 2.204 53 E HA -0.431 4.039 4.350 0.200 0.000 0.195 53 E C 1.539 178.141 176.600 0.004 0.000 0.990 53 E CA 3.463 59.949 56.400 0.143 0.000 0.821 53 E CB -0.282 29.529 29.700 0.185 0.000 0.750 53 E HN 0.092 8.485 8.360 0.056 0.000 0.477 54 A N -1.267 121.504 122.820 -0.082 0.000 2.234 54 A HA -0.172 3.945 4.320 -0.339 0.000 0.216 54 A C 1.143 178.590 177.584 -0.228 0.000 1.167 54 A CA 2.062 53.976 52.037 -0.205 0.000 0.698 54 A CB -0.892 18.048 19.000 -0.100 0.000 0.779 54 A HN 0.134 8.237 8.150 -0.026 0.032 0.475 55 R N -5.076 115.355 120.500 -0.115 0.000 2.300 55 R HA 0.118 4.425 4.340 -0.055 0.000 0.199 55 R C -0.052 176.246 176.300 -0.004 0.000 0.920 55 R CA -1.256 54.818 56.100 -0.044 0.000 1.046 55 R CB 0.107 30.425 30.300 0.030 0.000 0.984 55 R HN -0.502 7.643 8.270 -0.050 0.096 0.493 56 Y N -0.508 119.817 120.300 0.043 0.000 2.260 56 Y HA 0.130 4.742 4.550 0.102 0.000 0.339 56 Y C -0.863 175.071 175.900 0.057 0.000 1.317 56 Y CA -1.714 56.424 58.100 0.063 0.000 1.514 56 Y CB 0.698 39.173 38.460 0.024 0.000 1.382 56 Y HN -0.369 7.725 8.280 -0.219 0.055 0.581 57 A N -1.402 121.701 122.820 0.472 0.000 2.679 57 A HA 0.232 4.755 4.320 0.340 0.000 0.288 57 A C -2.306 175.455 177.584 0.294 0.000 1.160 57 A CA -0.351 51.886 52.037 0.335 0.000 0.763 57 A CB 1.205 20.299 19.000 0.156 0.000 1.270 57 A HN 0.443 8.880 8.150 0.479 0.000 0.417 58 K N 4.349 124.897 120.400 0.247 0.000 2.234 58 K HA 0.249 4.632 4.320 0.105 0.000 0.277 58 K C -0.787 175.783 176.600 -0.049 0.000 1.038 58 K CA -0.523 55.793 56.287 0.050 0.000 0.888 58 K CB 0.938 33.367 32.500 -0.118 0.000 1.091 58 K HN 0.184 8.661 8.250 0.379 0.000 0.467 59 E N 6.192 126.254 120.200 -0.231 0.000 2.343 59 E HA 0.271 4.502 4.350 -0.198 0.000 0.270 59 E C -2.308 173.959 176.600 -0.554 0.000 0.895 59 E CA -1.947 54.219 56.400 -0.389 0.000 0.767 59 E CB 3.687 33.104 29.700 -0.473 0.000 1.248 59 E HN 0.546 8.750 8.360 -0.260 0.000 0.440 60 V N 4.055 123.791 119.914 -0.295 0.000 2.482 60 V HA 0.404 4.614 4.120 -0.155 -0.183 0.295 60 V C -0.647 175.452 176.094 0.008 0.000 1.026 60 V CA -2.042 60.178 62.300 -0.134 0.000 0.856 60 V CB 1.881 33.676 31.823 -0.045 0.000 1.001 60 V HN 0.374 8.450 8.190 -0.189 0.000 0.424 61 A N 7.502 130.428 122.820 0.176 0.000 2.466 61 A HA -0.068 4.365 4.320 0.189 0.000 0.238 61 A C 0.750 178.393 177.584 0.099 0.000 1.074 61 A CA 0.581 52.736 52.037 0.196 0.000 0.774 61 A CB 1.209 20.357 19.000 0.247 0.000 1.015 61 A HN 0.293 8.531 8.150 0.288 0.085 0.498 62 K N 0.119 120.564 120.400 0.074 0.000 2.360 62 K HA -0.377 3.968 4.320 0.041 0.000 0.201 62 K C 0.237 176.863 176.600 0.043 0.000 1.046 62 K CA 2.399 58.715 56.287 0.048 0.000 0.940 62 K CB -0.916 31.607 32.500 0.038 0.000 0.748 62 K HN 0.304 8.603 8.250 0.081 0.000 0.465 63 N N -2.029 116.701 118.700 0.050 0.000 2.362 63 N HA -0.052 4.708 4.740 0.032 0.000 0.211 63 N C -1.022 174.517 175.510 0.048 0.000 1.170 63 N CA -0.339 52.736 53.050 0.041 0.000 0.828 63 N CB -0.335 38.173 38.487 0.036 0.000 1.034 63 N HN -0.589 7.786 8.380 0.062 0.042 0.475 64 D N -3.390 117.042 120.400 0.053 0.000 2.772 64 D HA -0.366 4.302 4.640 0.047 0.000 0.233 64 D C -2.035 174.312 176.300 0.078 0.000 1.143 64 D CA 1.492 55.524 54.000 0.053 0.000 0.700 64 D CB -2.440 38.382 40.800 0.038 0.000 1.076 64 D HN -0.173 8.108 8.370 0.051 0.120 0.430 65 K N -1.233 119.235 120.400 0.114 0.000 2.266 65 K HA 0.533 4.936 4.320 0.139 0.000 0.274 65 K C -2.111 174.642 176.600 0.255 0.000 1.090 65 K CA -2.296 54.091 56.287 0.167 0.000 0.925 65 K CB 0.377 32.971 32.500 0.157 0.000 1.225 65 K HN -0.758 7.546 8.250 0.115 0.015 0.458 66 P HA 0.344 4.930 4.420 0.066 -0.126 0.287 66 P C -1.459 176.096 177.300 0.425 0.000 1.281 66 P CA -0.610 62.612 63.100 0.203 0.000 0.781 66 P CB 0.244 32.028 31.700 0.141 0.000 0.903 67 Y N -0.805 119.642 120.300 0.245 0.000 2.840 67 Y HA 0.346 5.220 4.550 0.540 0.000 0.324 67 Y C -2.961 173.140 175.900 0.335 0.000 1.378 67 Y CA -1.661 56.611 58.100 0.286 0.000 1.077 67 Y CB 2.350 40.830 38.460 0.033 0.000 1.361 67 Y HN 0.716 8.875 8.280 -0.201 0.000 0.459 68 F N -5.699 114.412 119.950 0.267 0.000 2.665 68 F HA 0.861 5.526 4.527 0.009 -0.132 0.308 68 F C -2.583 173.330 175.800 0.188 0.000 1.112 68 F CA -1.500 56.574 58.000 0.125 0.000 0.972 68 F CB 2.997 42.028 39.000 0.051 0.000 1.295 68 F HN 0.028 8.356 8.300 0.047 0.000 0.440 69 N N -0.956 117.897 118.700 0.254 0.000 2.404 69 N HA 0.373 5.234 4.740 0.053 -0.089 0.297 69 N C -2.437 173.217 175.510 0.240 0.000 1.163 69 N CA -0.505 52.640 53.050 0.158 0.000 0.864 69 N CB 3.410 41.967 38.487 0.116 0.000 1.247 69 N HN 0.677 9.128 8.380 0.292 0.103 0.510 70 L N 0.226 121.556 121.223 0.179 0.000 2.356 70 L HA 0.437 4.910 4.340 0.222 0.000 0.277 70 L C -1.818 175.117 176.870 0.109 0.000 0.996 70 L CA -0.919 54.035 54.840 0.189 0.000 0.822 70 L CB 2.987 45.182 42.059 0.227 0.000 1.256 70 L HN 0.644 8.832 8.230 0.122 0.115 0.413 71 K N 5.276 125.715 120.400 0.065 0.000 2.207 71 K HA 0.972 5.536 4.320 0.014 -0.237 0.255 71 K C -0.702 175.921 176.600 0.037 0.000 0.941 71 K CA -2.191 54.099 56.287 0.004 0.000 0.825 71 K CB 3.367 35.790 32.500 -0.128 0.000 1.119 71 K HN 0.259 8.556 8.250 0.077 0.000 0.430 72 A N 2.091 124.941 122.820 0.050 0.000 2.249 72 A HA 0.254 4.611 4.320 0.061 0.000 0.281 72 A C 0.941 178.558 177.584 0.055 0.000 1.127 72 A CA -0.728 51.345 52.037 0.060 0.000 0.833 72 A CB 1.145 20.189 19.000 0.073 0.000 1.140 72 A HN -0.041 8.139 8.150 0.050 0.000 0.502 73 A N 0.223 123.075 122.820 0.054 0.000 1.948 73 A HA -0.358 3.992 4.320 0.050 0.000 0.220 73 A C 0.801 178.431 177.584 0.077 0.000 1.177 73 A CA 2.903 54.972 52.037 0.054 0.000 0.636 73 A CB -0.754 18.270 19.000 0.040 0.000 0.815 73 A HN 0.593 8.772 8.150 0.049 0.000 0.449 74 N N -3.582 115.166 118.700 0.080 0.000 2.501 74 N HA -0.173 4.617 4.740 0.083 0.000 0.195 74 N C -0.242 175.369 175.510 0.168 0.000 1.213 74 N CA -0.246 52.862 53.050 0.096 0.000 0.864 74 N CB -0.138 38.394 38.487 0.074 0.000 0.999 74 N HN -0.509 7.901 8.380 0.069 0.011 0.454 75 H N -2.923 116.164 119.070 0.029 0.000 3.022 75 H HA -0.328 4.293 4.556 0.028 -0.048 0.258 75 H C -2.401 172.949 175.328 0.038 0.000 1.212 75 H CA 1.303 57.369 56.048 0.029 0.000 1.126 75 H CB -2.121 27.652 29.762 0.018 0.000 1.267 75 H HN -0.005 8.134 8.280 0.132 0.221 0.345 76 Q N -3.974 115.852 119.800 0.044 0.000 2.227 76 Q HA 0.130 4.491 4.340 0.036 0.000 0.245 76 Q C -0.949 175.053 176.000 0.004 0.000 0.926 76 Q CA -0.971 54.852 55.803 0.033 0.000 0.895 76 Q CB 1.703 30.484 28.738 0.071 0.000 1.230 76 Q HN -0.738 7.537 8.270 0.068 0.036 0.450 77 I N 1.918 122.488 120.570 0.000 0.000 2.294 77 I HA -0.033 4.257 4.170 0.003 -0.118 0.295 77 I C 0.527 176.684 176.117 0.066 0.000 1.098 77 I CA -1.126 60.178 61.300 0.007 0.000 1.277 77 I CB -2.418 35.567 38.000 -0.024 0.000 1.434 77 I HN 0.442 8.651 8.210 -0.002 0.000 0.498 78 I N 0.505 121.157 120.570 0.135 0.000 3.265 78 I HA 0.684 5.096 4.170 0.404 0.000 0.282 78 I C -0.562 175.702 176.117 0.245 0.000 1.207 78 I CA -0.189 61.276 61.300 0.275 0.000 1.449 78 I CB 1.565 39.728 38.000 0.272 0.000 1.121 78 I HN -0.044 8.231 8.210 0.108 0.000 0.442 79 G N -1.643 107.241 108.800 0.140 0.000 2.612 79 G HA2 0.398 4.357 3.960 -0.002 0.000 0.298 79 G HA3 0.398 4.436 3.960 0.130 0.000 0.298 79 G C -2.490 172.409 174.900 -0.001 0.000 1.336 79 G CA -0.629 44.514 45.100 0.071 0.000 0.953 79 G HN -0.491 7.874 8.290 0.124 0.000 0.482 80 T N 2.632 117.133 114.554 -0.089 0.000 3.071 80 T HA 0.248 4.534 4.350 -0.106 0.000 0.311 80 T C -1.624 172.925 174.700 -0.251 0.000 1.042 80 T CA -0.105 61.912 62.100 -0.139 0.000 1.028 80 T CB 2.952 71.748 68.868 -0.120 0.000 1.068 80 T HN 0.046 8.215 8.240 -0.118 0.000 0.451 81 S N 4.903 120.365 115.700 -0.397 0.000 2.672 81 S HA 0.407 4.736 4.470 -0.421 -0.112 0.276 81 S C -0.388 173.970 174.600 -0.402 0.000 1.207 81 S CA -1.121 56.768 58.200 -0.518 0.000 1.002 81 S CB 1.306 63.863 63.200 -1.071 0.000 0.998 81 S HN 0.377 8.454 8.310 -0.387 0.000 0.542 82 Q N 2.874 122.390 119.800 -0.473 0.000 2.243 82 Q HA 0.186 4.294 4.340 -0.387 0.000 0.252 82 Q C -0.109 175.535 176.000 -0.593 0.000 0.909 82 Q CA -1.008 54.512 55.803 -0.471 0.000 0.922 82 Q CB 1.025 29.518 28.738 -0.409 0.000 1.215 82 Q HN -0.089 7.882 8.270 -0.498 0.000 0.427 83 M N 1.203 120.575 119.600 -0.379 0.000 2.394 83 M HA -0.383 4.101 4.480 0.006 0.000 0.394 83 M C -0.626 175.545 176.300 -0.215 0.000 1.611 83 M CA 1.355 56.539 55.300 -0.192 0.000 0.941 83 M CB -1.085 31.424 32.600 -0.152 0.000 2.094 83 M HN 0.186 8.251 8.290 -0.375 0.000 0.485 84 Y N 5.665 126.011 120.300 0.076 0.000 2.340 84 Y HA 0.052 4.620 4.550 0.030 0.000 0.327 84 Y C 0.403 176.330 175.900 0.045 0.000 1.321 84 Y CA -0.518 57.615 58.100 0.055 0.000 1.433 84 Y CB 1.098 39.605 38.460 0.078 0.000 1.373 84 Y HN 0.251 8.692 8.280 0.268 0.000 0.538 85 S N -1.589 114.237 115.700 0.211 0.000 2.355 85 S HA -0.086 4.439 4.470 0.092 0.000 0.216 85 S C -0.146 174.515 174.600 0.101 0.000 1.037 85 S CA 0.780 59.049 58.200 0.116 0.000 0.955 85 S CB 0.641 63.890 63.200 0.081 0.000 0.877 85 S HN 0.140 8.605 8.310 0.258 0.000 0.488 86 S N 0.807 116.561 115.700 0.089 0.000 2.651 86 S HA 0.208 4.704 4.470 0.042 0.000 0.291 86 S C 1.226 175.844 174.600 0.030 0.000 1.141 86 S CA -1.017 57.211 58.200 0.046 0.000 1.027 86 S CB 2.698 65.910 63.200 0.019 0.000 1.043 86 S HN -0.657 7.714 8.310 0.102 0.000 0.530 87 T N 0.235 114.791 114.554 0.004 0.000 2.746 87 T HA -0.278 4.065 4.350 -0.012 0.000 0.267 87 T C 1.469 176.122 174.700 -0.078 0.000 1.039 87 T CA 3.090 65.174 62.100 -0.027 0.000 1.142 87 T CB -0.298 68.552 68.868 -0.030 0.000 0.866 87 T HN 0.418 8.662 8.240 0.006 0.000 0.444 88 A N 0.068 122.847 122.820 -0.068 0.000 1.908 88 A HA -0.234 4.026 4.320 -0.101 0.000 0.218 88 A C 1.767 179.271 177.584 -0.133 0.000 1.181 88 A CA 2.716 54.699 52.037 -0.090 0.000 0.627 88 A CB -1.181 17.784 19.000 -0.059 0.000 0.818 88 A HN 0.142 8.266 8.150 -0.043 0.000 0.445 89 A N -1.988 120.760 122.820 -0.120 0.000 1.917 89 A HA -0.367 3.871 4.320 -0.136 0.000 0.219 89 A C 1.835 179.111 177.584 -0.512 0.000 1.182 89 A CA 3.242 55.168 52.037 -0.184 0.000 0.633 89 A CB -0.922 18.060 19.000 -0.029 0.000 0.819 89 A HN -0.088 7.945 8.150 -0.066 0.077 0.448 90 R N -1.678 118.498 120.500 -0.541 0.000 2.070 90 R HA -0.354 3.058 4.340 -1.546 0.000 0.232 90 R C 1.829 177.846 176.300 -0.473 0.000 1.138 90 R CA 3.700 59.383 56.100 -0.694 0.000 0.936 90 R CB -0.237 29.936 30.300 -0.210 0.000 0.839 90 R HN -0.455 7.549 8.270 -0.285 0.094 0.429 91 D N -1.237 118.966 120.400 -0.329 0.000 2.178 91 D HA -0.241 4.171 4.640 -0.381 0.000 0.202 91 D C 2.759 178.906 176.300 -0.255 0.000 0.974 91 D CA 4.212 58.031 54.000 -0.301 0.000 0.841 91 D CB -0.456 40.211 40.800 -0.222 0.000 0.953 91 D HN -0.287 7.924 8.370 -0.265 0.000 0.478 92 N N 0.019 118.589 118.700 -0.216 0.000 2.188 92 N HA -0.231 4.430 4.740 -0.132 0.000 0.184 92 N C 2.397 177.814 175.510 -0.154 0.000 1.018 92 N CA 3.265 56.221 53.050 -0.157 0.000 0.858 92 N CB 0.125 38.542 38.487 -0.117 0.000 0.989 92 N HN 0.208 8.455 8.380 -0.221 0.000 0.426 93 G N 0.790 109.460 108.800 -0.218 0.000 2.446 93 G HA2 -0.299 3.644 3.960 -0.030 0.000 0.217 93 G HA3 -0.299 3.569 3.960 -0.154 0.000 0.217 93 G C 1.222 176.076 174.900 -0.077 0.000 1.168 93 G CA 2.066 47.098 45.100 -0.113 0.000 0.771 93 G HN 0.095 8.018 8.290 -0.321 0.174 0.551 94 I N 2.042 122.450 120.570 -0.271 0.000 2.194 94 I HA -0.650 3.294 4.170 -0.377 0.000 0.246 94 I C 1.804 177.813 176.117 -0.179 0.000 1.093 94 I CA 3.933 65.010 61.300 -0.371 0.000 1.355 94 I CB -0.421 37.219 38.000 -0.600 0.000 1.046 94 I HN 0.136 8.125 8.210 -0.369 0.000 0.413 95 K N -0.637 119.673 120.400 -0.151 0.000 2.063 95 K HA -0.403 3.866 4.320 -0.085 0.000 0.208 95 K C 2.718 179.290 176.600 -0.047 0.000 1.048 95 K CA 3.838 60.071 56.287 -0.089 0.000 0.928 95 K CB -0.329 32.121 32.500 -0.082 0.000 0.713 95 K HN -0.441 7.700 8.250 -0.181 0.000 0.442 96 S N 0.232 115.909 115.700 -0.038 0.000 2.356 96 S HA -0.328 4.137 4.470 -0.009 0.000 0.223 96 S C 1.721 176.324 174.600 0.005 0.000 1.032 96 S CA 4.243 62.436 58.200 -0.011 0.000 1.005 96 S CB -0.305 62.892 63.200 -0.004 0.000 0.867 96 S HN -0.537 7.669 8.310 -0.055 0.072 0.449 97 V N 3.518 123.449 119.914 0.027 0.000 2.287 97 V HA -0.500 3.825 4.120 0.057 -0.171 0.248 97 V C 2.540 178.670 176.094 0.059 0.000 1.053 97 V CA 4.137 66.478 62.300 0.069 0.000 1.027 97 V CB -0.211 31.706 31.823 0.157 0.000 0.646 97 V HN 0.311 8.340 8.190 0.021 0.174 0.447 98 M N -1.891 117.726 119.600 0.028 0.000 2.117 98 M HA -0.438 4.076 4.480 0.058 0.000 0.262 98 M C 1.936 178.258 176.300 0.038 0.000 1.065 98 M CA 3.806 59.127 55.300 0.034 0.000 1.114 98 M CB -0.108 32.496 32.600 0.006 0.000 1.361 98 M HN 0.126 8.414 8.290 -0.003 0.000 0.408 99 E N -1.263 118.951 120.200 0.024 0.000 2.028 99 E HA -0.292 4.075 4.350 0.028 0.000 0.191 99 E C 2.390 179.015 176.600 0.042 0.000 0.988 99 E CA 2.944 59.361 56.400 0.027 0.000 0.799 99 E CB 0.222 29.931 29.700 0.016 0.000 0.755 99 E HN -0.430 7.857 8.360 0.011 0.080 0.447 100 N N -3.011 115.709 118.700 0.033 0.000 2.409 100 N HA 0.023 4.797 4.740 0.056 0.000 0.174 100 N C 2.079 177.623 175.510 0.057 0.000 1.037 100 N CA 0.891 53.960 53.050 0.031 0.000 0.898 100 N CB 0.160 38.634 38.487 -0.022 0.000 1.010 100 N HN 0.014 8.406 8.380 0.021 0.000 0.445 101 G N 0.203 109.049 108.800 0.077 0.000 2.501 101 G HA2 -0.259 3.834 3.960 0.222 0.000 0.220 101 G HA3 -0.259 3.904 3.960 0.203 -0.081 0.220 101 G C 0.101 175.171 174.900 0.283 0.000 1.114 101 G CA 1.685 46.911 45.100 0.210 0.000 0.757 101 G HN 0.581 8.795 8.290 0.057 0.110 0.559 102 K N -3.897 116.608 120.400 0.174 0.000 2.446 102 K HA 0.032 4.426 4.320 0.124 0.000 0.203 102 K C -0.311 176.367 176.600 0.131 0.000 1.027 102 K CA -0.764 55.601 56.287 0.131 0.000 1.166 102 K CB -0.635 31.915 32.500 0.082 0.000 0.869 102 K HN -0.632 7.632 8.250 0.131 0.064 0.504 103 T N 1.296 115.969 114.554 0.198 0.000 2.882 103 T HA -0.017 4.404 4.350 0.119 0.000 0.287 103 T C 0.616 175.415 174.700 0.166 0.000 1.014 103 T CA -0.026 62.179 62.100 0.175 0.000 1.049 103 T CB 1.416 70.402 68.868 0.197 0.000 1.001 103 T HN -0.421 7.812 8.240 0.269 0.169 0.525 104 T N -0.926 113.694 114.554 0.111 0.000 3.040 104 T HA 0.044 4.412 4.350 0.031 0.000 0.250 104 T C -0.147 174.603 174.700 0.084 0.000 1.058 104 T CA 0.041 62.179 62.100 0.063 0.000 0.988 104 T CB -0.038 68.846 68.868 0.027 0.000 0.993 104 T HN -0.079 8.221 8.240 0.099 0.000 0.519 105 T N 7.079 121.720 114.554 0.145 0.000 2.840 105 T HA -0.068 4.331 4.350 0.082 0.000 0.276 105 T C -1.706 173.134 174.700 0.233 0.000 0.912 105 T CA 2.411 64.601 62.100 0.151 0.000 1.116 105 T CB -0.545 68.418 68.868 0.157 0.000 0.895 105 T HN -0.649 7.641 8.240 0.166 0.050 0.570 106 I N 7.424 128.078 120.570 0.139 0.000 2.418 106 I HA 0.308 4.798 4.170 0.262 -0.162 0.287 106 I C -0.848 175.331 176.117 0.104 0.000 1.008 106 I CA -1.087 60.298 61.300 0.142 0.000 1.104 106 I CB 2.161 40.166 38.000 0.008 0.000 1.264 106 I HN -0.173 8.083 8.210 0.076 0.000 0.438 107 K N 7.794 128.288 120.400 0.156 0.000 2.240 107 K HA 0.236 4.590 4.320 0.057 0.000 0.271 107 K C -1.668 174.990 176.600 0.096 0.000 1.018 107 K CA -1.253 55.096 56.287 0.104 0.000 0.874 107 K CB 1.448 34.021 32.500 0.121 0.000 1.098 107 K HN 0.670 8.957 8.250 0.244 0.110 0.458 108 D N 4.825 125.265 120.400 0.066 0.000 2.280 108 D HA 0.069 4.758 4.640 0.082 0.000 0.243 108 D C -0.067 176.304 176.300 0.119 0.000 1.129 108 D CA 0.196 54.242 54.000 0.077 0.000 0.848 108 D CB 0.741 41.566 40.800 0.042 0.000 1.107 108 D HN 0.518 8.917 8.370 0.048 0.000 0.471 109 L N 5.197 126.511 121.223 0.151 0.000 2.910 109 L HA 0.390 4.864 4.340 0.225 0.000 0.252 109 L C 0.504 177.495 176.870 0.201 0.000 1.195 109 L CA -1.034 53.921 54.840 0.192 0.000 1.003 109 L CB -0.234 41.933 42.059 0.180 0.000 1.328 109 L HN 0.649 8.971 8.230 0.153 0.000 0.540 110 T N -0.712 113.964 114.554 0.202 0.000 3.004 110 T HA -0.108 4.394 4.350 0.254 0.000 0.243 110 T C 1.361 176.181 174.700 0.201 0.000 1.020 110 T CA 2.543 64.793 62.100 0.250 0.000 1.145 110 T CB 1.053 70.145 68.868 0.375 0.000 0.876 110 T HN -0.250 8.283 8.240 0.172 -0.190 0.449 111 L N 0.010 121.327 121.223 0.157 0.000 2.044 111 L HA -0.136 4.283 4.340 0.130 0.000 0.205 111 L C 0.929 177.874 176.870 0.126 0.000 1.075 111 L CA 1.975 56.891 54.840 0.126 0.000 0.747 111 L CB 0.211 42.324 42.059 0.089 0.000 0.903 111 L HN -0.299 8.381 8.230 0.140 -0.366 0.435 112 E N -2.598 117.689 120.200 0.146 0.000 2.301 112 E HA -0.030 4.386 4.350 0.109 0.000 0.275 112 E C -0.203 176.468 176.600 0.118 0.000 1.030 112 E CA -0.672 55.815 56.400 0.145 0.000 0.852 112 E CB 1.195 31.039 29.700 0.240 0.000 1.060 112 E HN -0.361 8.093 8.360 0.157 0.000 0.401 113 H N 7.315 126.335 119.070 -0.082 0.000 3.220 113 H HA -0.009 4.563 4.556 0.027 0.000 0.225 113 H C -1.024 174.191 175.328 -0.189 0.000 1.869 113 H CA 0.315 56.314 56.048 -0.082 0.000 1.428 113 H CB -1.661 28.049 29.762 -0.085 0.000 1.792 113 H HN 0.440 8.758 8.280 0.064 0.000 0.595 114 H N 5.358 124.467 119.070 0.064 0.000 2.328 114 H HA 0.153 4.782 4.556 0.120 0.000 0.230 114 H C -1.057 174.317 175.328 0.078 0.000 1.481 114 H CA -1.261 54.840 56.048 0.089 0.000 1.306 114 H CB -1.295 28.531 29.762 0.107 0.000 1.531 114 H HN -0.224 8.058 8.280 0.112 0.065 0.533 115 H N 4.231 123.271 119.070 -0.050 0.000 3.224 115 H HA -0.056 4.518 4.556 0.030 0.000 0.265 115 H C -0.419 174.959 175.328 0.083 0.000 1.461 115 H CA 0.634 56.669 56.048 -0.022 0.000 1.509 115 H CB -0.830 28.835 29.762 -0.161 0.000 1.686 115 H HN 0.252 8.497 8.280 -0.058 0.000 0.514 116 H N 6.807 125.820 119.070 -0.095 0.000 2.333 116 H HA -0.156 4.419 4.556 0.033 0.000 0.302 116 H C -0.801 174.477 175.328 -0.083 0.000 1.075 116 H CA 1.607 57.635 56.048 -0.033 0.000 1.348 116 H CB 0.883 30.656 29.762 0.017 0.000 1.393 116 H HN -0.030 8.314 8.280 0.107 0.000 0.509 117 H N -4.081 114.772 119.070 -0.362 0.000 3.085 117 H HA 0.105 4.350 4.556 -0.519 0.000 0.356 117 H C -1.397 173.694 175.328 -0.395 0.000 1.178 117 H CA -0.433 55.356 56.048 -0.431 0.000 1.214 117 H CB 1.895 31.493 29.762 -0.273 0.000 1.881 117 H HN -0.348 7.819 8.280 -0.189 0.000 0.538 118 H N 0.000 118.796 119.070 -0.457 0.000 2.539 118 H HA 0.000 4.494 4.556 -0.103 0.000 0.296 118 H CA 0.000 55.943 56.048 -0.175 0.000 1.023 118 H CB 0.000 29.727 29.762 -0.059 0.000 1.292 118 H HN 0.000 7.329 8.280 -1.585 0.000 0.496