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 2kj8_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSNNNSFSAI YKEWYEHKKQ VWSVGYATEL AKMFDDDILP IIGGLEIQDI DATA SEQUENCE EPMQLLEVIR RFEDRGAMER ANKARRRCGE VFRYAIVTGR AKYNPAPDLA DATA SEQUENCE DAMKGYRKKN 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 S HA 0.000 4.511 4.470 0.068 0.000 0.327 1 S C 0.000 174.629 174.600 0.048 0.000 1.055 1 S CA 0.000 58.235 58.200 0.058 0.000 1.107 1 S CB 0.000 63.238 63.200 0.064 0.000 0.593 2 S N 4.424 120.153 115.700 0.049 0.000 2.348 2 S HA -0.038 4.453 4.470 0.036 0.000 0.219 2 S C 0.726 175.352 174.600 0.042 0.000 1.033 2 S CA 1.480 59.705 58.200 0.041 0.000 0.974 2 S CB 0.556 63.781 63.200 0.041 0.000 0.868 2 S HN 0.496 8.839 8.310 0.055 0.000 0.459 3 N N 1.354 120.083 118.700 0.049 0.000 3.002 3 N HA 0.195 4.959 4.740 0.041 0.000 0.331 3 N C 0.153 175.693 175.510 0.050 0.000 1.384 3 N CA -1.283 51.795 53.050 0.046 0.000 0.780 3 N CB 1.374 39.890 38.487 0.047 0.000 1.492 3 N HN -0.416 7.998 8.380 0.056 0.000 0.608 4 N N 0.450 119.178 118.700 0.046 0.000 2.457 4 N HA -0.149 4.620 4.740 0.048 0.000 0.180 4 N C -0.438 175.102 175.510 0.049 0.000 1.050 4 N CA 2.265 55.342 53.050 0.046 0.000 0.906 4 N CB -0.037 38.475 38.487 0.040 0.000 0.968 4 N HN 0.346 8.751 8.380 0.042 0.000 0.445 5 N N -1.116 117.616 118.700 0.054 0.000 2.383 5 N HA 0.061 4.832 4.740 0.051 0.000 0.192 5 N C -1.312 174.243 175.510 0.075 0.000 1.141 5 N CA -0.219 52.867 53.050 0.060 0.000 0.851 5 N CB -0.123 38.404 38.487 0.067 0.000 0.976 5 N HN 0.171 8.536 8.380 0.054 0.048 0.465 6 S N 1.712 117.459 115.700 0.078 0.000 2.562 6 S HA -0.023 4.679 4.470 0.126 -0.157 0.281 6 S C 0.729 175.404 174.600 0.125 0.000 1.333 6 S CA 1.361 59.627 58.200 0.109 0.000 1.052 6 S CB 0.355 63.613 63.200 0.097 0.000 0.884 6 S HN -0.885 7.278 8.310 0.068 0.187 0.506 7 F N 7.479 127.442 119.950 0.021 0.000 2.095 7 F HA -0.437 4.074 4.527 -0.027 0.000 0.298 7 F C 1.453 177.296 175.800 0.071 0.000 1.104 7 F CA 4.205 62.207 58.000 0.004 0.000 1.232 7 F CB 0.597 39.577 39.000 -0.032 0.000 0.987 7 F HN 1.027 9.502 8.300 0.292 0.000 0.475 8 S N -0.790 115.088 115.700 0.296 0.000 2.374 8 S HA -0.484 4.182 4.470 0.326 0.000 0.227 8 S C 1.981 176.686 174.600 0.175 0.000 1.037 8 S CA 4.441 62.788 58.200 0.246 0.000 1.024 8 S CB -0.481 62.827 63.200 0.180 0.000 0.861 8 S HN -0.327 8.163 8.310 0.301 0.000 0.456 9 A N 1.946 124.833 122.820 0.111 0.000 1.858 9 A HA -0.217 4.158 4.320 0.092 0.000 0.216 9 A C 2.169 179.785 177.584 0.052 0.000 1.190 9 A CA 2.900 54.985 52.037 0.080 0.000 0.617 9 A CB -0.855 18.184 19.000 0.065 0.000 0.827 9 A HN -0.741 7.463 8.150 0.111 0.013 0.443 10 I N -1.825 118.740 120.570 -0.009 0.000 2.315 10 I HA -0.497 3.685 4.170 0.020 0.000 0.248 10 I C 1.547 177.601 176.117 -0.105 0.000 1.117 10 I CA 3.828 65.093 61.300 -0.058 0.000 1.404 10 I CB -0.185 37.724 38.000 -0.152 0.000 1.071 10 I HN -0.599 7.596 8.210 -0.025 0.000 0.419 11 Y N 1.180 121.316 120.300 -0.273 0.000 2.181 11 Y HA -0.572 3.806 4.550 -0.287 0.000 0.288 11 Y C 1.287 177.234 175.900 0.079 0.000 1.146 11 Y CA 4.089 62.075 58.100 -0.190 0.000 1.164 11 Y CB -0.091 38.263 38.460 -0.177 0.000 0.982 11 Y HN 0.566 8.687 8.280 -0.086 0.107 0.515 12 K N -0.709 119.759 120.400 0.113 0.000 2.057 12 K HA -0.504 3.924 4.320 0.180 0.000 0.207 12 K C 1.849 178.475 176.600 0.043 0.000 1.049 12 K CA 4.152 60.514 56.287 0.125 0.000 0.931 12 K CB -0.303 32.288 32.500 0.151 0.000 0.714 12 K HN 0.168 8.523 8.250 0.175 0.000 0.440 13 E N -0.522 119.681 120.200 0.004 0.000 2.051 13 E HA -0.340 4.011 4.350 0.002 0.000 0.192 13 E C 2.322 178.812 176.600 -0.182 0.000 0.991 13 E CA 2.993 59.379 56.400 -0.023 0.000 0.799 13 E CB -0.197 29.546 29.700 0.072 0.000 0.748 13 E HN -0.578 7.797 8.360 0.025 0.000 0.449 14 W N 1.445 122.377 121.300 -0.613 0.000 2.358 14 W HA -0.375 3.549 4.660 -1.228 0.000 0.303 14 W C 1.473 177.658 176.519 -0.557 0.000 1.208 14 W CA 4.071 60.874 57.345 -0.903 0.000 1.274 14 W CB 0.136 28.999 29.460 -0.996 0.000 1.138 14 W HN 0.161 8.227 8.180 -0.189 0.000 0.515 15 Y N 0.717 120.654 120.300 -0.605 0.000 2.114 15 Y HA -0.589 3.318 4.550 -1.073 0.000 0.284 15 Y C 1.605 177.192 175.900 -0.521 0.000 1.143 15 Y CA 3.409 61.080 58.100 -0.715 0.000 1.135 15 Y CB -0.220 37.913 38.460 -0.545 0.000 0.980 15 Y HN 0.642 8.638 8.280 -0.166 0.185 0.499 16 E N -3.195 116.632 120.200 -0.621 0.000 2.268 16 E HA -0.376 3.427 4.350 -0.912 0.000 0.195 16 E C 1.828 178.127 176.600 -0.501 0.000 0.995 16 E CA 2.360 58.394 56.400 -0.611 0.000 0.836 16 E CB -0.331 29.200 29.700 -0.282 0.000 0.763 16 E HN 0.012 8.102 8.360 -0.273 0.107 0.491 17 H N -0.211 118.525 119.070 -0.556 0.000 2.333 17 H HA -0.093 4.249 4.556 -0.356 0.000 0.302 17 H C 2.451 177.378 175.328 -0.668 0.000 1.075 17 H CA 3.270 59.021 56.048 -0.494 0.000 1.348 17 H CB 0.737 30.250 29.762 -0.415 0.000 1.393 17 H HN -0.612 7.313 8.280 -0.386 0.124 0.509 18 K N -1.396 118.492 120.400 -0.855 0.000 2.365 18 K HA -0.184 3.517 4.320 -1.031 0.000 0.199 18 K C 1.675 177.641 176.600 -1.057 0.000 1.045 18 K CA 1.269 56.795 56.287 -1.267 0.000 0.962 18 K CB -0.420 30.748 32.500 -2.221 0.000 0.759 18 K HN 0.177 7.835 8.250 -0.987 0.000 0.469 19 K N -0.886 119.048 120.400 -0.778 0.000 2.280 19 K HA -0.298 3.831 4.320 -0.318 0.000 0.202 19 K C 0.979 177.371 176.600 -0.346 0.000 1.047 19 K CA 2.509 58.492 56.287 -0.507 0.000 0.942 19 K CB -0.348 31.771 32.500 -0.636 0.000 0.739 19 K HN -0.101 7.496 8.250 -0.836 0.152 0.457 20 Q N -3.370 116.190 119.800 -0.399 0.000 2.360 20 Q HA -0.034 4.173 4.340 -0.222 0.000 0.202 20 Q C 0.545 176.386 176.000 -0.264 0.000 0.915 20 Q CA 1.178 56.805 55.803 -0.292 0.000 0.943 20 Q CB 0.384 28.936 28.738 -0.311 0.000 1.064 20 Q HN -0.651 7.170 8.270 -0.497 0.150 0.511 21 V N -1.708 117.991 119.914 -0.357 0.000 2.911 21 V HA 0.024 4.020 4.120 -0.207 0.000 0.237 21 V C 0.065 176.076 176.094 -0.138 0.000 1.156 21 V CA 1.015 63.126 62.300 -0.316 0.000 1.180 21 V CB 1.283 32.796 31.823 -0.516 0.000 0.932 21 V HN -0.220 7.465 8.190 -0.484 0.215 0.483 22 W N -1.056 120.198 121.300 -0.077 0.000 2.089 22 W HA 0.077 4.707 4.660 -0.050 0.000 0.362 22 W C -0.605 175.912 176.519 -0.004 0.000 1.362 22 W CA -1.030 56.309 57.345 -0.011 0.000 1.460 22 W CB -0.163 29.389 29.460 0.153 0.000 1.204 22 W HN -0.281 7.649 8.180 -0.418 0.000 0.657 23 S N -0.214 115.660 115.700 0.291 0.000 2.564 23 S HA 0.070 4.608 4.470 0.112 0.000 0.278 23 S C 1.347 176.077 174.600 0.217 0.000 1.333 23 S CA -0.349 57.960 58.200 0.181 0.000 1.048 23 S CB 1.087 64.362 63.200 0.125 0.000 0.900 23 S HN -0.119 8.357 8.310 0.276 0.000 0.505 24 V N 6.509 126.499 119.914 0.126 0.000 2.332 24 V HA -0.371 3.811 4.120 0.104 0.000 0.248 24 V C 1.401 177.577 176.094 0.137 0.000 1.055 24 V CA 4.008 66.373 62.300 0.108 0.000 1.038 24 V CB 0.092 31.949 31.823 0.057 0.000 0.651 24 V HN 0.607 8.849 8.190 0.087 0.000 0.450 25 G N -1.372 107.505 108.800 0.128 0.000 2.408 25 G HA2 -0.272 3.744 3.960 0.094 0.000 0.217 25 G HA3 -0.272 3.750 3.960 0.103 0.000 0.217 25 G C 0.714 175.698 174.900 0.139 0.000 1.150 25 G CA 2.011 47.181 45.100 0.116 0.000 0.776 25 G HN 0.109 8.468 8.290 0.115 0.000 0.542 26 Y N 3.227 123.556 120.300 0.048 0.000 2.163 26 Y HA -0.364 4.180 4.550 -0.009 0.000 0.288 26 Y C 1.288 177.211 175.900 0.039 0.000 1.136 26 Y CA 2.372 60.478 58.100 0.009 0.000 1.147 26 Y CB 0.049 38.490 38.460 -0.032 0.000 0.987 26 Y HN -0.366 8.082 8.280 0.281 0.000 0.509 27 A N -1.467 121.473 122.820 0.199 0.000 1.883 27 A HA -0.470 3.991 4.320 0.236 0.000 0.217 27 A C 2.020 179.779 177.584 0.293 0.000 1.186 27 A CA 3.582 55.801 52.037 0.303 0.000 0.624 27 A CB -0.949 18.296 19.000 0.408 0.000 0.822 27 A HN 0.800 9.042 8.150 0.335 0.109 0.444 28 T N 1.032 115.720 114.554 0.223 0.000 2.652 28 T HA -0.360 4.134 4.350 0.240 0.000 0.267 28 T C 2.343 177.066 174.700 0.038 0.000 1.039 28 T CA 4.869 67.067 62.100 0.162 0.000 1.153 28 T CB -0.338 68.603 68.868 0.123 0.000 0.863 28 T HN -0.032 8.326 8.240 0.197 0.000 0.428 29 E N 1.225 121.418 120.200 -0.013 0.000 2.285 29 E HA -0.148 4.194 4.350 -0.014 0.000 0.194 29 E C 2.294 178.830 176.600 -0.107 0.000 0.997 29 E CA 2.100 58.472 56.400 -0.048 0.000 0.845 29 E CB -0.259 29.418 29.700 -0.040 0.000 0.782 29 E HN -0.664 7.692 8.360 -0.007 0.000 0.491 30 L N 0.518 121.599 121.223 -0.237 0.000 2.017 30 L HA -0.342 3.828 4.340 -0.284 0.000 0.208 30 L C 1.347 178.226 176.870 0.014 0.000 1.073 30 L CA 3.448 58.125 54.840 -0.272 0.000 0.745 30 L CB -0.099 41.595 42.059 -0.608 0.000 0.894 30 L HN 0.301 8.164 8.230 -0.280 0.199 0.432 31 A N -1.684 121.153 122.820 0.028 0.000 1.898 31 A HA -0.216 4.292 4.320 0.314 0.000 0.216 31 A C 1.710 179.348 177.584 0.089 0.000 1.181 31 A CA 2.665 54.743 52.037 0.068 0.000 0.620 31 A CB -0.647 18.110 19.000 -0.406 0.000 0.819 31 A HN 0.083 8.228 8.150 -0.009 0.000 0.442 32 K N -0.694 119.721 120.400 0.025 0.000 2.032 32 K HA -0.328 4.005 4.320 0.022 0.000 0.209 32 K C 2.368 179.003 176.600 0.059 0.000 1.048 32 K CA 3.400 59.705 56.287 0.030 0.000 0.927 32 K CB 0.040 32.546 32.500 0.012 0.000 0.712 32 K HN -0.129 8.043 8.250 -0.008 0.074 0.441 33 M N -3.325 116.324 119.600 0.082 0.000 2.254 33 M HA -0.160 4.366 4.480 0.077 0.000 0.265 33 M C 1.772 178.188 176.300 0.194 0.000 1.066 33 M CA 2.773 58.146 55.300 0.121 0.000 1.123 33 M CB -0.732 31.947 32.600 0.131 0.000 1.388 33 M HN -0.179 8.146 8.290 0.060 0.000 0.425 34 F N 2.061 122.045 119.950 0.057 0.000 2.113 34 F HA -0.498 4.109 4.527 0.134 0.000 0.297 34 F C 1.209 176.960 175.800 -0.082 0.000 1.103 34 F CA 4.561 62.572 58.000 0.017 0.000 1.248 34 F CB 0.461 39.434 39.000 -0.046 0.000 0.999 34 F HN -0.454 7.953 8.300 0.306 0.077 0.475 35 D N -1.053 119.436 120.400 0.148 0.000 2.123 35 D HA -0.383 4.270 4.640 0.021 0.000 0.196 35 D C 2.389 178.658 176.300 -0.050 0.000 0.992 35 D CA 4.564 58.583 54.000 0.031 0.000 0.833 35 D CB -0.452 40.374 40.800 0.043 0.000 0.954 35 D HN 0.564 8.943 8.370 0.213 0.119 0.455 36 D N -1.258 119.119 120.400 -0.038 0.000 2.117 36 D HA -0.229 4.371 4.640 -0.066 0.000 0.197 36 D C 1.218 177.425 176.300 -0.154 0.000 0.987 36 D CA 2.955 56.910 54.000 -0.076 0.000 0.829 36 D CB 0.413 41.181 40.800 -0.052 0.000 0.961 36 D HN -0.218 7.966 8.370 0.009 0.192 0.460 37 D N -2.549 117.721 120.400 -0.217 0.000 2.394 37 D HA 0.048 4.486 4.640 -0.336 0.000 0.226 37 D C 1.854 177.939 176.300 -0.358 0.000 0.990 37 D CA 2.369 56.148 54.000 -0.368 0.000 0.902 37 D CB 1.535 41.902 40.800 -0.722 0.000 1.038 37 D HN -0.638 7.640 8.370 -0.154 0.000 0.499 38 I N -0.202 120.121 120.570 -0.411 0.000 2.286 38 I HA -0.362 3.527 4.170 -0.468 0.000 0.245 38 I C 1.046 176.952 176.117 -0.351 0.000 1.104 38 I CA 2.285 63.270 61.300 -0.525 0.000 1.397 38 I CB 0.231 37.577 38.000 -1.091 0.000 1.072 38 I HN 0.349 8.215 8.210 -0.397 0.106 0.417 39 L N 0.341 121.420 121.223 -0.241 0.000 2.012 39 L HA -0.130 4.207 4.340 -0.120 -0.070 0.210 39 L C 0.483 177.277 176.870 -0.127 0.000 1.073 39 L CA 5.534 60.292 54.840 -0.136 0.000 0.748 39 L CB -3.365 38.651 42.059 -0.071 0.000 0.891 39 L HN -0.631 7.460 8.230 -0.233 0.000 0.431 40 P HA -0.162 4.204 4.420 -0.089 0.000 0.223 40 P C 0.122 177.346 177.300 -0.126 0.000 1.144 40 P CA 2.157 65.187 63.100 -0.117 0.000 0.783 40 P CB -0.231 31.393 31.700 -0.126 0.000 0.771 41 I N -6.641 113.830 120.570 -0.166 0.000 2.726 41 I HA 0.004 4.095 4.170 -0.131 0.000 0.243 41 I C 0.974 176.997 176.117 -0.156 0.000 1.082 41 I CA 0.571 61.773 61.300 -0.164 0.000 1.447 41 I CB 1.801 39.679 38.000 -0.204 0.000 1.250 41 I HN -0.439 7.462 8.210 -0.199 0.190 0.453 42 I N -8.293 112.149 120.570 -0.213 0.000 4.390 42 I HA 0.401 4.493 4.170 -0.131 0.000 0.334 42 I C 1.556 177.560 176.117 -0.189 0.000 1.379 42 I CA -0.701 60.473 61.300 -0.210 0.000 1.197 42 I CB 1.922 39.733 38.000 -0.314 0.000 1.396 42 I HN 0.296 8.242 8.210 -0.263 0.106 0.511 43 G N 2.873 111.584 108.800 -0.149 0.000 2.446 43 G HA2 -0.323 3.634 3.960 -0.005 0.000 0.217 43 G HA3 -0.323 3.619 3.960 -0.030 0.000 0.217 43 G C 0.036 174.971 174.900 0.058 0.000 1.168 43 G CA 2.841 47.921 45.100 -0.033 0.000 0.771 43 G HN -0.296 7.803 8.290 -0.160 0.096 0.551 44 G N -1.539 107.275 108.800 0.023 0.000 3.088 44 G HA2 0.145 4.146 3.960 0.068 0.000 0.212 44 G HA3 0.145 4.122 3.960 0.028 0.000 0.212 44 G C -0.856 174.076 174.900 0.053 0.000 1.173 44 G CA -0.781 44.347 45.100 0.045 0.000 0.779 44 G HN -0.168 8.114 8.290 -0.012 0.000 0.540 45 L N -1.204 120.050 121.223 0.051 0.000 2.454 45 L HA 0.175 4.546 4.340 0.052 0.000 0.256 45 L C -0.889 176.049 176.870 0.115 0.000 1.136 45 L CA -1.234 53.643 54.840 0.061 0.000 0.804 45 L CB 1.429 43.507 42.059 0.031 0.000 1.181 45 L HN -0.640 7.401 8.230 0.031 0.207 0.469 46 E N -0.419 119.847 120.200 0.110 0.000 2.313 46 E HA -0.073 4.489 4.350 0.134 -0.131 0.276 46 E C 1.457 178.168 176.600 0.186 0.000 1.031 46 E CA 0.085 56.565 56.400 0.133 0.000 0.857 46 E CB 0.684 30.447 29.700 0.104 0.000 1.040 46 E HN 0.211 8.624 8.360 0.088 0.000 0.408 47 I N 5.027 125.726 120.570 0.215 0.000 2.567 47 I HA -0.413 4.003 4.170 0.410 0.000 0.257 47 I C 0.085 176.413 176.117 0.352 0.000 1.184 47 I CA 2.740 64.219 61.300 0.298 0.000 1.451 47 I CB 0.387 38.465 38.000 0.130 0.000 1.089 47 I HN 0.703 8.908 8.210 0.165 0.104 0.441 48 Q N -4.031 115.907 119.800 0.229 0.000 2.408 48 Q HA -0.121 4.354 4.340 0.224 0.000 0.205 48 Q C -0.324 175.775 176.000 0.166 0.000 0.919 48 Q CA 1.274 57.195 55.803 0.197 0.000 0.932 48 Q CB 0.857 29.683 28.738 0.146 0.000 1.058 48 Q HN -0.053 8.286 8.270 0.181 0.040 0.517 49 D N -1.228 119.264 120.400 0.154 0.000 2.462 49 D HA 0.094 4.796 4.640 0.105 0.000 0.221 49 D C -0.865 175.498 176.300 0.106 0.000 1.173 49 D CA 0.044 54.112 54.000 0.113 0.000 0.831 49 D CB 1.389 42.243 40.800 0.090 0.000 1.001 49 D HN -0.129 8.133 8.370 0.173 0.212 0.499 50 I N 0.381 121.036 120.570 0.142 0.000 2.395 50 I HA -0.184 4.030 4.170 0.072 0.000 0.289 50 I C -0.061 176.104 176.117 0.081 0.000 1.023 50 I CA 0.321 61.690 61.300 0.114 0.000 1.350 50 I CB 0.691 38.798 38.000 0.180 0.000 1.409 50 I HN -0.733 7.518 8.210 0.193 0.074 0.507 51 E N 8.406 128.632 120.200 0.044 0.000 2.373 51 E HA 0.182 4.556 4.350 0.040 0.000 0.267 51 E C -0.346 176.266 176.600 0.019 0.000 1.032 51 E CA -1.874 54.544 56.400 0.031 0.000 0.889 51 E CB 0.197 29.908 29.700 0.018 0.000 0.984 51 E HN -0.289 8.335 8.360 0.031 -0.245 0.425 52 P HA -0.208 4.203 4.420 -0.015 0.000 0.216 52 P C 1.141 178.438 177.300 -0.004 0.000 1.153 52 P CA 2.869 65.970 63.100 0.001 0.000 0.858 52 P CB 0.240 31.947 31.700 0.011 0.000 0.789 53 M N -5.435 114.167 119.600 0.002 0.000 2.394 53 M HA -0.290 4.187 4.480 -0.005 0.000 0.264 53 M C 1.984 178.267 176.300 -0.028 0.000 1.073 53 M CA 3.475 58.774 55.300 -0.003 0.000 1.111 53 M CB -0.826 31.785 32.600 0.018 0.000 1.401 53 M HN -0.056 8.229 8.290 0.010 0.011 0.448 54 Q N 0.091 119.874 119.800 -0.028 0.000 2.123 54 Q HA -0.263 4.040 4.340 -0.061 0.000 0.199 54 Q C 2.524 178.480 176.000 -0.073 0.000 0.966 54 Q CA 2.780 58.551 55.803 -0.053 0.000 0.845 54 Q CB 0.001 28.711 28.738 -0.046 0.000 0.907 54 Q HN -0.527 7.586 8.270 -0.013 0.149 0.439 55 L N 0.731 121.927 121.223 -0.045 0.000 2.093 55 L HA -0.220 4.074 4.340 -0.077 0.000 0.208 55 L C 1.256 178.095 176.870 -0.051 0.000 1.085 55 L CA 2.676 57.493 54.840 -0.039 0.000 0.755 55 L CB -0.229 41.848 42.059 0.029 0.000 0.904 55 L HN -0.369 7.848 8.230 -0.022 0.000 0.435 56 L N -1.897 119.292 121.223 -0.057 0.000 2.156 56 L HA -0.302 3.994 4.340 -0.074 0.000 0.208 56 L C 1.687 178.482 176.870 -0.125 0.000 1.095 56 L CA 3.155 57.943 54.840 -0.088 0.000 0.770 56 L CB -1.049 40.955 42.059 -0.092 0.000 0.914 56 L HN -0.363 7.757 8.230 -0.046 0.082 0.439 57 E N -0.056 120.075 120.200 -0.114 0.000 2.150 57 E HA -0.322 3.937 4.350 -0.151 0.000 0.193 57 E C 2.328 178.848 176.600 -0.134 0.000 0.985 57 E CA 3.351 59.675 56.400 -0.128 0.000 0.814 57 E CB -0.215 29.422 29.700 -0.106 0.000 0.752 57 E HN -0.140 7.939 8.360 -0.092 0.226 0.466 58 V N 0.289 120.130 119.914 -0.122 0.000 2.295 58 V HA -0.412 3.603 4.120 -0.174 0.000 0.246 58 V C 1.989 178.099 176.094 0.026 0.000 1.049 58 V CA 4.713 66.949 62.300 -0.106 0.000 1.024 58 V CB -0.184 31.560 31.823 -0.132 0.000 0.648 58 V HN -0.419 7.597 8.190 -0.116 0.104 0.447 59 I N -0.556 120.025 120.570 0.019 0.000 2.286 59 I HA -0.439 3.830 4.170 0.165 0.000 0.248 59 I C 1.887 178.012 176.117 0.013 0.000 1.115 59 I CA 3.314 64.649 61.300 0.058 0.000 1.392 59 I CB -0.548 37.446 38.000 -0.011 0.000 1.065 59 I HN -0.657 7.535 8.210 -0.029 0.000 0.418 60 R N -0.527 119.918 120.500 -0.091 0.000 2.083 60 R HA -0.380 3.871 4.340 -0.149 0.000 0.237 60 R C 2.021 178.255 176.300 -0.109 0.000 1.137 60 R CA 3.113 59.130 56.100 -0.139 0.000 0.951 60 R CB -0.634 29.545 30.300 -0.201 0.000 0.851 60 R HN 0.444 8.452 8.270 -0.114 0.194 0.434 61 R N -0.592 119.816 120.500 -0.154 0.000 2.096 61 R HA -0.306 3.895 4.340 -0.230 0.000 0.240 61 R C 2.454 178.578 176.300 -0.295 0.000 1.139 61 R CA 2.819 58.754 56.100 -0.275 0.000 0.952 61 R CB -0.819 29.217 30.300 -0.439 0.000 0.854 61 R HN -0.046 7.949 8.270 -0.147 0.187 0.436 62 F N -2.778 117.114 119.950 -0.096 0.000 2.187 62 F HA -0.199 4.288 4.527 -0.067 0.000 0.295 62 F C 1.769 177.537 175.800 -0.055 0.000 1.091 62 F CA 3.498 61.455 58.000 -0.072 0.000 1.308 62 F CB 0.079 39.038 39.000 -0.069 0.000 1.030 62 F HN -0.705 7.619 8.300 0.039 0.000 0.487 63 E N -0.042 120.231 120.200 0.122 0.000 2.077 63 E HA -0.438 3.955 4.350 0.072 0.000 0.193 63 E C 2.583 179.199 176.600 0.026 0.000 0.989 63 E CA 3.054 59.488 56.400 0.057 0.000 0.800 63 E CB -0.260 29.451 29.700 0.017 0.000 0.746 63 E HN 0.227 8.550 8.360 0.118 0.107 0.452 64 D N -0.740 119.658 120.400 -0.004 0.000 2.264 64 D HA -0.151 4.491 4.640 0.003 0.000 0.208 64 D C 1.443 177.739 176.300 -0.006 0.000 0.966 64 D CA 2.244 56.238 54.000 -0.010 0.000 0.864 64 D CB 0.069 40.849 40.800 -0.033 0.000 0.933 64 D HN -0.162 8.196 8.370 -0.021 0.000 0.499 65 R N -3.214 117.283 120.500 -0.005 0.000 2.299 65 R HA 0.025 4.360 4.340 -0.009 0.000 0.197 65 R C 0.757 177.071 176.300 0.023 0.000 0.971 65 R CA 0.055 56.156 56.100 0.001 0.000 1.030 65 R CB 0.529 30.824 30.300 -0.009 0.000 0.932 65 R HN -0.591 7.538 8.270 -0.003 0.139 0.477 66 G N -2.244 106.576 108.800 0.034 0.000 2.176 66 G HA2 -0.332 3.647 3.960 0.033 0.000 0.232 66 G HA3 -0.332 3.645 3.960 0.030 0.000 0.232 66 G C -0.851 174.078 174.900 0.048 0.000 0.986 66 G CA -0.186 44.936 45.100 0.036 0.000 0.643 66 G HN -0.063 8.045 8.290 0.035 0.203 0.522 67 A N 1.194 124.059 122.820 0.074 0.000 2.906 67 A HA 0.044 4.400 4.320 0.060 0.000 0.289 67 A C -0.868 176.755 177.584 0.065 0.000 1.675 67 A CA -0.974 51.114 52.037 0.086 0.000 1.372 67 A CB -1.082 18.016 19.000 0.163 0.000 1.091 67 A HN -0.435 7.695 8.150 0.084 0.070 0.579 68 M N 4.822 124.444 119.600 0.037 0.000 2.123 68 M HA -0.372 4.125 4.480 0.029 0.000 0.263 68 M C 1.268 177.567 176.300 -0.001 0.000 1.069 68 M CA 3.426 58.740 55.300 0.022 0.000 1.133 68 M CB 0.314 32.927 32.600 0.021 0.000 1.356 68 M HN -0.226 8.062 8.290 0.034 0.023 0.415 69 E N -1.713 118.483 120.200 -0.005 0.000 2.077 69 E HA -0.354 3.988 4.350 -0.014 0.000 0.193 69 E C 2.646 179.204 176.600 -0.070 0.000 0.989 69 E CA 3.271 59.658 56.400 -0.021 0.000 0.800 69 E CB -1.011 28.684 29.700 -0.008 0.000 0.746 69 E HN 0.613 8.977 8.360 0.006 0.000 0.452 70 R N -1.163 119.276 120.500 -0.102 0.000 2.115 70 R HA -0.270 3.911 4.340 -0.264 0.000 0.226 70 R C 1.870 177.876 176.300 -0.489 0.000 1.100 70 R CA 2.936 58.867 56.100 -0.282 0.000 0.980 70 R CB -0.647 29.520 30.300 -0.221 0.000 0.875 70 R HN -0.053 8.179 8.270 -0.046 0.010 0.445 71 A N 0.453 123.146 122.820 -0.212 0.000 1.877 71 A HA -0.291 3.951 4.320 -0.131 0.000 0.216 71 A C 1.419 178.936 177.584 -0.111 0.000 1.186 71 A CA 3.357 55.330 52.037 -0.106 0.000 0.620 71 A CB -0.642 18.386 19.000 0.047 0.000 0.822 71 A HN 0.228 8.255 8.150 -0.076 0.078 0.443 72 N N -2.966 115.689 118.700 -0.074 0.000 2.244 72 N HA -0.303 4.425 4.740 -0.019 0.000 0.183 72 N C 2.026 177.511 175.510 -0.042 0.000 1.016 72 N CA 3.437 56.465 53.050 -0.037 0.000 0.866 72 N CB -0.028 38.451 38.487 -0.013 0.000 0.980 72 N HN -0.118 8.224 8.380 -0.062 0.000 0.430 73 K N 0.975 121.320 120.400 -0.092 0.000 2.148 73 K HA -0.190 4.132 4.320 0.005 0.000 0.204 73 K C 1.546 178.114 176.600 -0.053 0.000 1.050 73 K CA 2.225 58.475 56.287 -0.062 0.000 0.942 73 K CB -0.430 32.013 32.500 -0.096 0.000 0.724 73 K HN 0.062 8.026 8.250 -0.131 0.208 0.446 74 A N 0.117 122.821 122.820 -0.192 0.000 1.858 74 A HA -0.373 3.948 4.320 0.002 0.000 0.216 74 A C 1.472 179.084 177.584 0.047 0.000 1.190 74 A CA 3.675 55.643 52.037 -0.115 0.000 0.617 74 A CB -0.683 18.153 19.000 -0.273 0.000 0.827 74 A HN 0.260 8.012 8.150 -0.331 0.199 0.443 75 R N -1.422 119.090 120.500 0.020 0.000 2.103 75 R HA -0.412 3.984 4.340 0.094 0.000 0.242 75 R C 2.267 178.629 176.300 0.103 0.000 1.142 75 R CA 3.476 59.616 56.100 0.068 0.000 0.960 75 R CB -0.191 30.130 30.300 0.036 0.000 0.858 75 R HN -0.369 7.884 8.270 -0.029 0.000 0.439 76 R N -1.643 118.908 120.500 0.084 0.000 2.082 76 R HA -0.376 4.024 4.340 0.099 0.000 0.234 76 R C 2.758 179.134 176.300 0.127 0.000 1.136 76 R CA 3.699 59.862 56.100 0.105 0.000 0.935 76 R CB -0.283 30.079 30.300 0.103 0.000 0.842 76 R HN 0.234 8.358 8.270 0.052 0.177 0.430 77 R N -1.564 119.024 120.500 0.147 0.000 2.115 77 R HA -0.247 4.121 4.340 0.047 0.000 0.226 77 R C 2.598 178.888 176.300 -0.016 0.000 1.100 77 R CA 3.079 59.225 56.100 0.077 0.000 0.980 77 R CB -0.260 30.161 30.300 0.202 0.000 0.875 77 R HN 0.091 8.455 8.270 0.156 0.000 0.445 78 C N -0.730 118.698 119.300 0.214 0.000 2.436 78 C HA -0.358 4.356 4.460 0.422 0.000 0.277 78 C C 2.210 177.360 174.990 0.267 0.000 1.241 78 C CA 5.707 64.900 59.018 0.291 0.000 1.721 78 C CB -0.681 27.248 27.740 0.315 0.000 2.043 78 C HN 0.639 9.018 8.230 0.249 0.000 0.472 79 G N -1.259 107.742 108.800 0.334 0.000 2.432 79 G HA2 -0.354 3.996 3.960 0.650 0.000 0.219 79 G HA3 -0.354 3.739 3.960 0.222 0.000 0.219 79 G C 0.739 175.743 174.900 0.175 0.000 1.135 79 G CA 2.162 47.473 45.100 0.352 0.000 0.767 79 G HN 0.352 8.796 8.290 0.256 0.000 0.550 80 E N 2.306 122.525 120.200 0.031 0.000 2.077 80 E HA -0.247 4.129 4.350 0.043 0.000 0.193 80 E C 2.484 178.908 176.600 -0.293 0.000 0.989 80 E CA 2.445 58.800 56.400 -0.074 0.000 0.800 80 E CB -0.330 29.334 29.700 -0.060 0.000 0.746 80 E HN -0.083 8.211 8.360 0.043 0.093 0.452 81 V N 0.088 119.675 119.914 -0.545 0.000 2.453 81 V HA -0.428 3.227 4.120 -0.774 0.000 0.247 81 V C 1.855 177.763 176.094 -0.310 0.000 1.048 81 V CA 4.477 66.379 62.300 -0.662 0.000 1.049 81 V CB -0.304 30.972 31.823 -0.913 0.000 0.672 81 V HN 0.064 7.780 8.190 -0.479 0.187 0.457 82 F N -0.413 119.480 119.950 -0.095 0.000 2.126 82 F HA -0.423 4.092 4.527 -0.019 0.000 0.299 82 F C 2.183 177.966 175.800 -0.028 0.000 1.096 82 F CA 4.281 62.263 58.000 -0.029 0.000 1.255 82 F CB -0.841 38.156 39.000 -0.006 0.000 0.997 82 F HN 0.392 8.507 8.300 -0.125 0.110 0.479 83 R N -1.396 119.203 120.500 0.165 0.000 2.091 83 R HA -0.394 3.998 4.340 0.087 0.000 0.238 83 R C 1.955 178.302 176.300 0.080 0.000 1.136 83 R CA 2.529 58.690 56.100 0.101 0.000 0.959 83 R CB -0.798 29.557 30.300 0.092 0.000 0.856 83 R HN 0.155 8.415 8.270 0.163 0.108 0.437 84 Y N -0.600 119.665 120.300 -0.058 0.000 2.224 84 Y HA -0.392 4.138 4.550 -0.034 0.000 0.289 84 Y C 1.282 177.150 175.900 -0.052 0.000 1.146 84 Y CA 3.778 61.842 58.100 -0.059 0.000 1.182 84 Y CB -0.005 38.404 38.460 -0.085 0.000 0.983 84 Y HN -0.387 7.888 8.280 0.131 0.084 0.524 85 A N -0.650 122.220 122.820 0.084 0.000 1.969 85 A HA -0.354 3.992 4.320 0.044 0.000 0.218 85 A C 1.432 179.027 177.584 0.018 0.000 1.169 85 A CA 3.072 55.135 52.037 0.043 0.000 0.635 85 A CB -0.681 18.346 19.000 0.046 0.000 0.810 85 A HN 0.325 8.431 8.150 0.086 0.096 0.445 86 I N -1.819 118.767 120.570 0.026 0.000 2.353 86 I HA -0.230 4.215 4.170 0.028 -0.259 0.248 86 I C 2.508 178.605 176.117 -0.034 0.000 1.119 86 I CA 3.381 64.689 61.300 0.014 0.000 1.417 86 I CB 0.086 38.103 38.000 0.028 0.000 1.078 86 I HN -0.477 7.651 8.210 0.051 0.112 0.421 87 V N -0.629 119.231 119.914 -0.090 0.000 2.379 87 V HA -0.397 3.665 4.120 -0.098 0.000 0.245 87 V C 1.746 177.741 176.094 -0.164 0.000 1.044 87 V CA 3.822 66.034 62.300 -0.147 0.000 1.036 87 V CB 0.092 31.768 31.823 -0.245 0.000 0.664 87 V HN -0.239 7.809 8.190 -0.090 0.088 0.453 88 T N -1.070 113.369 114.554 -0.191 0.000 3.118 88 T HA -0.017 4.242 4.350 -0.152 0.000 0.260 88 T C 0.396 175.060 174.700 -0.059 0.000 1.139 88 T CA 0.358 62.374 62.100 -0.140 0.000 1.085 88 T CB 0.395 69.186 68.868 -0.127 0.000 0.934 88 T HN -0.335 7.780 8.240 -0.209 0.000 0.518 89 G N 0.102 108.878 108.800 -0.040 0.000 2.248 89 G HA2 -0.359 3.599 3.960 -0.003 0.000 0.263 89 G HA3 -0.359 3.594 3.960 -0.012 0.000 0.263 89 G C -0.183 174.723 174.900 0.010 0.000 1.082 89 G CA 0.223 45.317 45.100 -0.010 0.000 0.863 89 G HN -0.622 7.453 8.290 -0.051 0.185 0.495 90 R N -1.593 118.919 120.500 0.020 0.000 2.167 90 R HA -0.022 4.339 4.340 0.036 0.000 0.201 90 R C -0.873 175.463 176.300 0.060 0.000 1.024 90 R CA 0.712 56.836 56.100 0.039 0.000 1.053 90 R CB 1.629 31.953 30.300 0.041 0.000 0.987 90 R HN 0.479 8.653 8.270 0.013 0.104 0.493 91 A N -2.488 120.373 122.820 0.069 0.000 2.371 91 A HA 0.373 4.752 4.320 0.098 0.000 0.311 91 A C -1.428 176.206 177.584 0.083 0.000 1.068 91 A CA -1.323 50.770 52.037 0.095 0.000 0.744 91 A CB 2.329 21.411 19.000 0.136 0.000 1.239 91 A HN -0.532 7.553 8.150 0.056 0.098 0.435 92 K N 4.065 124.525 120.400 0.099 0.000 2.202 92 K HA -0.019 4.346 4.320 0.074 0.000 0.201 92 K C -0.621 176.070 176.600 0.153 0.000 1.051 92 K CA 0.702 57.049 56.287 0.101 0.000 0.977 92 K CB 0.654 33.209 32.500 0.091 0.000 0.792 92 K HN 0.518 8.835 8.250 0.112 0.000 0.469 93 Y N -0.417 119.897 120.300 0.023 0.000 2.425 93 Y HA 0.053 4.598 4.550 -0.009 0.000 0.344 93 Y C -2.655 173.238 175.900 -0.011 0.000 0.969 93 Y CA -1.422 56.677 58.100 -0.001 0.000 1.052 93 Y CB 1.740 40.195 38.460 -0.009 0.000 1.215 93 Y HN -0.670 7.737 8.280 0.212 0.000 0.451 94 N N 4.892 123.105 118.700 -0.812 0.000 2.321 94 N HA 0.272 4.682 4.740 -0.551 0.000 0.299 94 N C -1.450 173.327 175.510 -1.222 0.000 1.048 94 N CA -3.209 49.343 53.050 -0.831 0.000 0.836 94 N CB 0.861 38.996 38.487 -0.586 0.000 1.269 94 N HN 0.120 7.995 8.380 -0.841 0.000 0.486 95 P HA 0.288 4.639 4.420 -0.462 -0.209 0.258 95 P C -0.811 176.179 177.300 -0.517 0.000 1.559 95 P CA -0.165 62.591 63.100 -0.573 0.000 0.855 95 P CB -1.574 29.958 31.700 -0.281 0.000 1.594 96 A N 0.639 123.082 122.820 -0.629 0.000 1.873 96 A HA -0.116 4.003 4.320 -0.334 0.000 0.215 96 A C -0.446 177.028 177.584 -0.183 0.000 1.186 96 A CA 4.683 56.497 52.037 -0.372 0.000 0.616 96 A CB -2.536 16.281 19.000 -0.305 0.000 0.823 96 A HN 0.085 7.624 8.150 -0.788 0.138 0.442 97 P HA -0.197 4.202 4.420 -0.035 0.000 0.218 97 P C 0.940 178.224 177.300 -0.026 0.000 1.149 97 P CA 2.461 65.532 63.100 -0.048 0.000 0.817 97 P CB -0.661 31.044 31.700 0.009 0.000 0.785 98 D N -1.148 119.229 120.400 -0.038 0.000 2.178 98 D HA -0.246 4.405 4.640 0.018 0.000 0.202 98 D C 2.220 178.507 176.300 -0.023 0.000 0.974 98 D CA 3.655 57.650 54.000 -0.008 0.000 0.841 98 D CB -0.558 40.246 40.800 0.006 0.000 0.953 98 D HN 0.007 8.221 8.370 -0.085 0.106 0.478 99 L N 0.738 121.929 121.223 -0.054 0.000 2.012 99 L HA -0.271 4.052 4.340 -0.029 0.000 0.210 99 L C 1.720 178.580 176.870 -0.017 0.000 1.073 99 L CA 3.373 58.191 54.840 -0.036 0.000 0.748 99 L CB -0.797 41.237 42.059 -0.041 0.000 0.891 99 L HN -0.121 7.948 8.230 -0.096 0.104 0.431 100 A N -2.208 120.603 122.820 -0.015 0.000 1.898 100 A HA -0.359 3.961 4.320 0.000 0.000 0.216 100 A C 1.679 179.268 177.584 0.008 0.000 1.181 100 A CA 3.013 55.049 52.037 -0.002 0.000 0.620 100 A CB -0.779 18.220 19.000 -0.001 0.000 0.819 100 A HN -0.433 7.616 8.150 -0.027 0.085 0.442 101 D N -1.295 119.110 120.400 0.009 0.000 2.117 101 D HA -0.288 4.362 4.640 0.016 0.000 0.198 101 D C 1.951 178.267 176.300 0.027 0.000 0.982 101 D CA 3.192 57.202 54.000 0.017 0.000 0.828 101 D CB 0.058 40.869 40.800 0.018 0.000 0.967 101 D HN -0.384 7.910 8.370 0.003 0.078 0.464 102 A N -0.604 122.232 122.820 0.026 0.000 1.898 102 A HA -0.201 4.152 4.320 0.055 0.000 0.216 102 A C 1.928 179.552 177.584 0.067 0.000 1.181 102 A CA 3.093 55.156 52.037 0.043 0.000 0.620 102 A CB -0.580 18.434 19.000 0.023 0.000 0.819 102 A HN 0.338 8.388 8.150 0.014 0.108 0.442 103 M N -2.001 117.619 119.600 0.033 0.000 2.175 103 M HA -0.334 4.155 4.480 0.014 0.000 0.264 103 M C 1.544 177.895 176.300 0.084 0.000 1.063 103 M CA 3.273 58.594 55.300 0.035 0.000 1.119 103 M CB 0.079 32.680 32.600 0.002 0.000 1.377 103 M HN -0.177 8.121 8.290 0.015 0.000 0.415 104 K N -2.336 118.099 120.400 0.058 0.000 2.025 104 K HA -0.183 4.165 4.320 0.048 0.000 0.207 104 K C 2.875 179.508 176.600 0.055 0.000 1.049 104 K CA 2.607 58.923 56.287 0.048 0.000 0.933 104 K CB 0.278 32.791 32.500 0.023 0.000 0.714 104 K HN -0.246 8.019 8.250 0.041 0.010 0.438 105 G N -2.189 106.647 108.800 0.060 0.000 2.650 105 G HA2 -0.108 3.859 3.960 0.013 0.000 0.214 105 G HA3 -0.108 3.874 3.960 0.038 0.000 0.214 105 G C 0.960 175.898 174.900 0.064 0.000 1.136 105 G CA 1.178 46.304 45.100 0.043 0.000 0.789 105 G HN 0.292 8.510 8.290 0.060 0.108 0.536 106 Y N 2.747 123.041 120.300 -0.010 0.000 2.403 106 Y HA -0.327 4.217 4.550 -0.010 0.000 0.291 106 Y C 0.569 176.465 175.900 -0.007 0.000 1.143 106 Y CA 1.935 60.030 58.100 -0.008 0.000 1.257 106 Y CB -0.049 38.408 38.460 -0.005 0.000 0.984 106 Y HN -0.357 7.895 8.280 0.218 0.159 0.550 107 R N -3.389 117.113 120.500 0.003 0.000 2.339 107 R HA -0.214 4.082 4.340 -0.073 0.000 0.199 107 R C 0.722 176.962 176.300 -0.100 0.000 1.018 107 R CA 1.979 58.051 56.100 -0.047 0.000 1.036 107 R CB -0.520 29.792 30.300 0.021 0.000 0.899 107 R HN -0.683 7.594 8.270 0.081 0.042 0.473 108 K N -2.561 117.764 120.400 -0.126 0.000 2.393 108 K HA -0.082 4.179 4.320 -0.099 0.000 0.193 108 K C 0.714 177.218 176.600 -0.160 0.000 1.026 108 K CA 1.603 57.819 56.287 -0.118 0.000 1.064 108 K CB 0.105 32.554 32.500 -0.086 0.000 0.833 108 K HN -0.360 7.626 8.250 -0.113 0.196 0.521 109 K N -0.009 120.219 120.400 -0.287 0.000 2.225 109 K HA -0.025 4.171 4.320 -0.206 0.000 0.204 109 K C 0.569 176.974 176.600 -0.324 0.000 1.047 109 K CA 1.351 57.441 56.287 -0.328 0.000 0.970 109 K CB 1.385 33.598 32.500 -0.478 0.000 0.939 109 K HN -0.142 7.710 8.250 -0.372 0.175 0.472 110 N N 1.762 120.195 118.700 -0.445 0.000 2.605 110 N HA 0.043 4.666 4.740 -0.195 0.000 0.258 110 N C -0.571 174.854 175.510 -0.141 0.000 1.156 110 N CA -0.127 52.775 53.050 -0.248 0.000 1.008 110 N CB -1.252 37.130 38.487 -0.176 0.000 1.354 110 N HN -0.392 7.568 8.380 -0.701 0.000 0.509 111 L N 1.669 122.817 121.223 -0.125 0.000 2.472 111 L HA -0.012 4.331 4.340 0.005 0.000 0.260 111 L C 0.580 177.371 176.870 -0.131 0.000 1.209 111 L CA 0.289 55.088 54.840 -0.069 0.000 0.817 111 L CB 0.599 42.619 42.059 -0.066 0.000 1.106 111 L HN -0.504 7.643 8.230 -0.140 0.000 0.479 112 E N -0.254 119.899 120.200 -0.078 0.000 2.849 112 E HA -0.006 4.270 4.350 -0.123 0.000 0.257 112 E C -0.300 176.037 176.600 -0.439 0.000 1.306 112 E CA -0.281 56.022 56.400 -0.162 0.000 1.058 112 E CB 0.768 30.476 29.700 0.013 0.000 1.249 112 E HN 0.060 8.487 8.360 0.113 0.000 0.638 113 H N -2.486 116.467 119.070 -0.195 0.000 2.639 113 H HA 0.160 4.532 4.556 -0.307 0.000 0.267 113 H C -0.980 174.027 175.328 -0.535 0.000 0.958 113 H CA 0.768 56.636 56.048 -0.299 0.000 1.221 113 H CB 0.831 30.481 29.762 -0.187 0.000 1.446 113 H HN 0.318 8.613 8.280 0.025 0.000 0.512 114 H N -2.186 116.781 119.070 -0.171 0.000 2.930 114 H HA 0.243 4.620 4.556 -0.297 0.000 0.371 114 H C -1.786 173.366 175.328 -0.293 0.000 1.169 114 H CA -0.701 55.199 56.048 -0.246 0.000 1.157 114 H CB 2.163 31.840 29.762 -0.142 0.000 1.789 114 H HN -0.673 7.583 8.280 -0.040 0.000 0.547 115 H N -0.283 118.754 119.070 -0.054 0.000 2.649 115 H HA 0.585 5.305 4.556 -0.099 -0.224 0.337 115 H C 0.622 175.823 175.328 -0.211 0.000 1.282 115 H CA -1.434 54.545 56.048 -0.116 0.000 1.333 115 H CB 2.073 31.798 29.762 -0.062 0.000 1.787 115 H HN 0.266 8.512 8.280 -0.057 0.000 0.632 116 H N -2.631 116.447 119.070 0.014 0.000 2.551 116 H HA 0.131 4.722 4.556 0.058 0.000 0.271 116 H C -0.210 175.168 175.328 0.082 0.000 0.984 116 H CA 0.608 56.643 56.048 -0.023 0.000 1.164 116 H CB 0.840 30.524 29.762 -0.129 0.000 1.437 116 H HN 0.533 8.957 8.280 0.240 0.000 0.550 117 H N -1.397 117.775 119.070 0.170 0.000 2.797 117 H HA 0.313 4.992 4.556 0.204 0.000 0.362 117 H C -1.348 174.009 175.328 0.048 0.000 1.183 117 H CA -1.161 54.972 56.048 0.142 0.000 1.197 117 H CB 2.529 32.340 29.762 0.082 0.000 1.835 117 H HN -0.319 7.964 8.280 0.118 0.067 0.567 118 H N 0.000 119.195 119.070 0.209 0.000 2.539 118 H HA 0.000 4.642 4.556 0.144 0.000 0.296 118 H CA 0.000 56.126 56.048 0.130 0.000 1.023 118 H CB 0.000 29.815 29.762 0.088 0.000 1.292 118 H HN 0.000 8.499 8.280 0.364 0.000 0.496