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 2oba_1_E DATA FIRST_RESID -2 DATA SEQUENCE GSHXELFKEF TFESAHRLPH VPEGHKCGRL HGHSFRVAIH IEGEVDPHTG DATA SEQUENCE WIRDFAEIKA IFKPIYEQLD HNYLNDIPGL ENPTSENLCR WIWQQLKPLL DATA SEQUENCE PELSKVRVHE TCTSGCEYRG D 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 -2 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 -2 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 -2 G C 0.000 174.926 174.900 0.044 0.000 0.946 -2 G CA 0.000 45.115 45.100 0.025 0.000 0.502 -1 S N 0.527 116.251 115.700 0.040 0.000 2.576 -1 S HA 0.473 4.944 4.470 0.002 0.000 0.276 -1 S C 0.060 174.712 174.600 0.088 0.000 1.339 -1 S CA -0.262 57.973 58.200 0.058 0.000 1.039 -1 S CB 1.355 64.576 63.200 0.035 0.000 0.902 -1 S HN 0.548 8.858 8.310 -0.000 0.000 0.516 3 L N 4.243 125.481 121.223 0.025 0.000 2.332 3 L HA 0.739 5.080 4.340 0.002 0.000 0.269 3 L C -0.559 176.372 176.870 0.100 0.000 1.016 3 L CA -0.501 54.345 54.840 0.009 0.000 0.809 3 L CB 1.223 43.179 42.059 -0.171 0.000 1.280 3 L HN 0.509 8.739 8.230 -0.000 0.000 0.447 4 F N -0.276 119.645 119.950 -0.049 0.000 2.631 4 F HA 0.812 5.340 4.527 0.001 0.000 0.308 4 F C -1.088 174.669 175.800 -0.072 0.000 1.097 4 F CA -1.094 56.766 58.000 -0.234 0.000 0.952 4 F CB 1.666 40.172 39.000 -0.823 0.000 1.307 4 F HN 0.256 8.556 8.300 -0.000 0.000 0.450 5 K N 1.725 122.178 120.400 0.088 0.000 2.422 5 K HA 0.449 4.770 4.320 0.002 0.000 0.251 5 K C -1.805 174.715 176.600 -0.134 0.000 0.933 5 K CA -0.431 55.781 56.287 -0.124 0.000 0.798 5 K CB 2.162 34.570 32.500 -0.153 0.000 1.238 5 K HN 0.876 9.126 8.250 -0.000 0.000 0.428 6 E N 3.244 123.263 120.200 -0.301 0.000 2.199 6 E HA 0.470 4.821 4.350 0.002 0.000 0.269 6 E C -1.235 175.105 176.600 -0.432 0.000 0.899 6 E CA -0.684 55.619 56.400 -0.161 0.000 0.772 6 E CB 0.779 30.517 29.700 0.063 0.000 1.155 6 E HN 0.428 8.788 8.360 -0.000 0.000 0.408 7 F N 0.747 120.834 119.950 0.229 0.000 2.561 7 F HA 0.455 4.982 4.527 0.001 0.000 0.321 7 F C 0.027 176.075 175.800 0.413 0.000 1.065 7 F CA -0.798 57.397 58.000 0.325 0.000 0.934 7 F CB 2.407 41.717 39.000 0.517 0.000 1.215 7 F HN 0.159 8.459 8.300 -0.000 0.000 0.471 8 T N 2.906 117.828 114.554 0.615 0.000 2.812 8 T HA 0.586 4.938 4.350 0.002 0.000 0.282 8 T C -1.116 173.950 174.700 0.610 0.000 0.990 8 T CA -0.519 61.848 62.100 0.444 0.000 0.960 8 T CB 0.536 69.546 68.868 0.236 0.000 0.948 8 T HN 0.387 8.627 8.240 -0.000 0.000 0.438 9 F N 0.195 120.377 119.950 0.387 0.000 2.508 9 F HA 0.751 5.279 4.527 0.003 0.000 0.325 9 F C -0.082 175.831 175.800 0.189 0.000 1.090 9 F CA -1.264 56.847 58.000 0.185 0.000 0.945 9 F CB 1.245 40.180 39.000 -0.108 0.000 1.156 9 F HN 0.188 8.488 8.300 -0.000 0.000 0.463 10 E N 2.889 123.193 120.200 0.173 0.000 2.055 10 E HA 0.454 4.805 4.350 0.002 0.000 0.274 10 E C -0.998 175.593 176.600 -0.015 0.000 0.949 10 E CA -0.361 56.029 56.400 -0.017 0.000 0.775 10 E CB 1.558 31.108 29.700 -0.251 0.000 1.097 10 E HN 0.711 9.072 8.360 -0.000 0.000 0.404 11 S N 0.742 116.550 115.700 0.181 0.000 2.618 11 S HA 0.782 5.254 4.470 0.002 0.000 0.277 11 S C -0.851 173.873 174.600 0.206 0.000 1.138 11 S CA -0.779 57.551 58.200 0.217 0.000 0.844 11 S CB 2.071 65.451 63.200 0.299 0.000 1.127 11 S HN 0.551 8.861 8.310 -0.000 0.000 0.474 12 A N 1.367 124.290 122.820 0.172 0.000 2.340 12 A HA 0.911 5.232 4.320 0.002 0.000 0.331 12 A C -0.547 177.213 177.584 0.294 0.000 1.140 12 A CA -0.518 51.625 52.037 0.176 0.000 0.801 12 A CB 0.513 19.621 19.000 0.179 0.000 1.234 12 A HN 1.102 9.252 8.150 -0.000 0.000 0.469 13 H N -0.503 118.578 119.070 0.020 0.000 2.918 13 H HA 0.844 5.400 4.556 0.001 0.000 0.303 13 H C -0.807 174.460 175.328 -0.101 0.000 1.380 13 H CA -1.010 55.020 56.048 -0.031 0.000 1.134 13 H CB 1.290 31.032 29.762 -0.034 0.000 1.842 13 H HN 0.884 9.164 8.280 -0.000 0.000 0.533 14 R N 1.041 121.423 120.500 -0.196 0.000 2.634 14 R HA 0.396 4.737 4.340 0.002 0.000 0.263 14 R C -2.068 174.095 176.300 -0.228 0.000 1.060 14 R CA -0.980 55.021 56.100 -0.166 0.000 0.898 14 R CB 1.261 31.598 30.300 0.062 0.000 1.253 14 R HN 0.557 8.827 8.270 -0.000 0.000 0.461 15 L N 3.289 124.412 121.223 -0.168 0.000 2.257 15 L HA 0.427 4.769 4.340 0.002 0.000 0.290 15 L C -1.527 175.241 176.870 -0.170 0.000 1.044 15 L CA -2.140 52.587 54.840 -0.189 0.000 0.810 15 L CB 1.589 43.549 42.059 -0.166 0.000 1.193 15 L HN 0.625 8.855 8.230 -0.000 0.000 0.425 16 P HA -0.098 4.322 4.420 -0.000 0.000 0.225 16 P C 0.813 178.008 177.300 -0.174 0.000 1.156 16 P CA 1.319 64.250 63.100 -0.283 0.000 0.787 16 P CB 0.227 31.627 31.700 -0.499 0.000 0.802 17 H N -0.925 118.110 119.070 -0.059 0.000 2.652 17 H HA 0.154 4.712 4.556 0.003 0.000 0.274 17 H C 0.742 176.028 175.328 -0.070 0.000 1.021 17 H CA -0.673 55.342 56.048 -0.055 0.000 1.187 17 H CB 0.494 30.225 29.762 -0.052 0.000 1.505 17 H HN -0.036 8.244 8.280 -0.000 0.000 0.530 18 V N -0.301 119.603 119.914 -0.017 0.000 2.881 18 V HA 0.275 4.396 4.120 0.002 0.000 0.303 18 V C -2.043 174.047 176.094 -0.007 0.000 1.070 18 V CA -2.282 59.954 62.300 -0.107 0.000 1.074 18 V CB 0.803 32.405 31.823 -0.368 0.000 1.012 18 V HN -0.046 8.144 8.190 -0.000 0.000 0.482 19 P HA 0.024 4.444 4.420 -0.000 0.000 0.270 19 P C 1.045 178.399 177.300 0.090 0.000 1.221 19 P CA 0.317 63.462 63.100 0.075 0.000 0.788 19 P CB 0.366 32.128 31.700 0.104 0.000 0.904 20 E N 0.633 120.871 120.200 0.064 0.000 2.049 20 E HA -0.198 4.153 4.350 0.002 0.000 0.198 20 E C 1.424 178.060 176.600 0.060 0.000 1.007 20 E CA 1.847 58.279 56.400 0.052 0.000 0.809 20 E CB -0.988 28.733 29.700 0.035 0.000 0.749 20 E HN 0.574 8.934 8.360 -0.000 0.000 0.450 21 G N 0.254 109.089 108.800 0.059 0.000 3.337 21 G HA2 -0.029 3.932 3.960 0.002 0.000 0.246 21 G HA3 -0.029 3.932 3.960 0.002 0.000 0.246 21 G C 0.131 175.059 174.900 0.046 0.000 1.131 21 G CA -0.424 44.700 45.100 0.040 0.000 0.773 21 G HN 0.270 8.560 8.290 -0.000 0.000 0.544 22 H N 1.507 120.575 119.070 -0.003 0.000 3.038 22 H HA -0.025 4.532 4.556 0.002 0.000 0.338 22 H C 1.738 177.053 175.328 -0.021 0.000 1.041 22 H CA 1.021 57.063 56.048 -0.009 0.000 1.394 22 H CB 1.193 30.954 29.762 -0.001 0.000 1.357 22 H HN 0.390 8.670 8.280 -0.000 0.000 0.600 23 K N 2.387 122.790 120.400 0.006 0.000 2.155 23 K HA -0.055 4.266 4.320 0.002 0.000 0.203 23 K C 1.885 178.503 176.600 0.030 0.000 1.052 23 K CA 1.403 57.689 56.287 -0.002 0.000 0.948 23 K CB -0.218 32.224 32.500 -0.096 0.000 0.728 23 K HN 0.308 8.558 8.250 -0.000 0.000 0.448 24 C N 1.406 120.850 119.300 0.240 0.000 2.449 24 C HA 0.071 4.532 4.460 0.002 0.000 0.283 24 C C 2.455 177.517 174.990 0.119 0.000 1.453 24 C CA 0.701 59.798 59.018 0.132 0.000 1.779 24 C CB -1.284 26.518 27.740 0.103 0.000 1.779 24 C HN 0.783 9.013 8.230 -0.000 0.000 0.546 25 G N -0.328 108.536 108.800 0.107 0.000 2.880 25 G HA2 0.084 4.045 3.960 0.002 0.000 0.209 25 G HA3 0.084 4.045 3.960 0.002 0.000 0.209 25 G C 0.717 175.671 174.900 0.090 0.000 1.157 25 G CA -0.174 44.965 45.100 0.066 0.000 0.779 25 G HN 0.471 8.761 8.290 -0.000 0.000 0.539 26 R N -0.533 120.039 120.500 0.120 0.000 2.500 26 R HA 0.420 4.762 4.340 0.002 0.000 0.275 26 R C -0.512 175.925 176.300 0.229 0.000 1.051 26 R CA -0.840 55.335 56.100 0.124 0.000 1.088 26 R CB 1.095 31.442 30.300 0.078 0.000 1.063 26 R HN 0.119 8.389 8.270 -0.000 0.000 0.511 27 L N 5.159 126.468 121.223 0.143 0.000 2.500 27 L HA 0.071 4.412 4.340 0.002 0.000 0.272 27 L C -0.214 176.757 176.870 0.169 0.000 1.149 27 L CA 0.949 55.861 54.840 0.121 0.000 0.897 27 L CB -0.387 41.677 42.059 0.009 0.000 1.178 27 L HN 0.691 8.921 8.230 -0.000 0.000 0.473 28 H N 3.004 122.107 119.070 0.054 0.000 3.448 28 H HA 0.951 5.507 4.556 0.000 0.000 0.311 28 H C -0.495 174.816 175.328 -0.028 0.000 1.666 28 H CA -0.571 55.469 56.048 -0.013 0.000 1.221 28 H CB 1.332 31.067 29.762 -0.045 0.000 1.749 28 H HN 0.567 8.847 8.280 -0.000 0.000 0.659 29 G N -1.139 107.504 108.800 -0.262 0.000 2.554 29 G HA2 0.486 4.447 3.960 0.002 0.000 0.306 29 G HA3 0.486 4.447 3.960 0.002 0.000 0.306 29 G C -1.901 172.506 174.900 -0.822 0.000 1.320 29 G CA -0.715 44.123 45.100 -0.436 0.000 0.800 29 G HN 0.844 9.134 8.290 -0.000 0.000 0.481 30 H N -1.109 117.777 119.070 -0.306 0.000 2.981 30 H HA 0.422 4.980 4.556 0.003 0.000 0.327 30 H C -0.979 174.108 175.328 -0.402 0.000 1.342 30 H CA -0.605 55.151 56.048 -0.486 0.000 1.123 30 H CB 1.597 30.761 29.762 -0.996 0.000 1.851 30 H HN 0.422 8.702 8.280 -0.000 0.000 0.531 31 S N 1.824 117.424 115.700 -0.166 0.000 3.036 31 S HA 0.210 4.681 4.470 0.002 0.000 0.301 31 S C -0.069 174.392 174.600 -0.232 0.000 1.205 31 S CA -0.541 57.584 58.200 -0.126 0.000 0.999 31 S CB -1.223 61.943 63.200 -0.055 0.000 1.337 31 S HN 0.201 8.511 8.310 -0.000 0.000 0.515 32 F N 2.605 122.323 119.950 -0.387 0.000 2.543 32 F HA 0.161 4.690 4.527 0.004 0.000 0.375 32 F C 1.373 176.907 175.800 -0.443 0.000 1.075 32 F CA -0.094 57.553 58.000 -0.589 0.000 1.225 32 F CB 0.414 38.575 39.000 -1.397 0.000 1.099 32 F HN 0.234 8.534 8.300 -0.000 0.000 0.561 33 R N 2.199 122.724 120.500 0.042 0.000 2.294 33 R HA 0.577 4.919 4.340 0.002 0.000 0.319 33 R C -1.172 175.342 176.300 0.358 0.000 0.984 33 R CA -0.822 55.395 56.100 0.194 0.000 0.861 33 R CB 1.962 32.352 30.300 0.150 0.000 1.104 33 R HN 0.490 8.760 8.270 -0.000 0.000 0.451 34 V N 2.568 122.765 119.914 0.472 0.000 2.444 34 V HA 0.716 4.837 4.120 0.002 0.000 0.294 34 V C -0.880 175.471 176.094 0.427 0.000 1.022 34 V CA -0.477 62.126 62.300 0.504 0.000 0.850 34 V CB 1.549 33.793 31.823 0.701 0.000 0.992 34 V HN 0.890 9.080 8.190 -0.000 0.000 0.426 35 A N 8.010 131.028 122.820 0.329 0.000 2.292 35 A HA 0.811 5.132 4.320 0.002 0.000 0.319 35 A C -0.682 177.071 177.584 0.282 0.000 1.206 35 A CA -0.620 51.572 52.037 0.258 0.000 0.835 35 A CB 0.696 19.790 19.000 0.157 0.000 1.164 35 A HN 0.697 8.847 8.150 -0.000 0.000 0.505 36 I N 3.702 124.389 120.570 0.195 0.000 2.312 36 I HA 0.266 4.437 4.170 0.002 0.000 0.290 36 I C 0.013 176.223 176.117 0.156 0.000 1.008 36 I CA -0.084 61.303 61.300 0.145 0.000 1.226 36 I CB 0.347 38.339 38.000 -0.013 0.000 1.371 36 I HN 0.616 8.826 8.210 -0.000 0.000 0.468 37 H N 6.972 126.111 119.070 0.115 0.000 2.469 37 H HA 0.626 5.184 4.556 0.002 0.000 0.342 37 H C -0.245 175.120 175.328 0.062 0.000 1.115 37 H CA -0.667 55.465 56.048 0.140 0.000 1.204 37 H CB 2.952 32.793 29.762 0.132 0.000 1.492 37 H HN 0.541 8.821 8.280 -0.000 0.000 0.499 38 I N -0.790 119.857 120.570 0.129 0.000 2.785 38 I HA 0.549 4.720 4.170 0.002 0.000 0.302 38 I C -0.697 175.435 176.117 0.025 0.000 1.069 38 I CA -0.902 60.420 61.300 0.038 0.000 1.045 38 I CB 2.802 40.780 38.000 -0.036 0.000 1.236 38 I HN 0.427 8.637 8.210 -0.000 0.000 0.429 39 E N 2.459 122.667 120.200 0.013 0.000 2.238 39 E HA 0.784 5.136 4.350 0.002 0.000 0.267 39 E C -0.559 176.020 176.600 -0.035 0.000 0.887 39 E CA -1.003 55.376 56.400 -0.036 0.000 0.769 39 E CB 2.496 32.259 29.700 0.105 0.000 1.187 39 E HN 1.028 9.388 8.360 -0.000 0.000 0.416 40 G N 1.487 110.190 108.800 -0.162 0.000 2.441 40 G HA2 0.160 4.121 3.960 0.002 0.000 0.294 40 G HA3 0.160 4.121 3.960 0.002 0.000 0.294 40 G C -1.386 173.505 174.900 -0.015 0.000 1.393 40 G CA -0.842 44.251 45.100 -0.013 0.000 0.796 40 G HN 0.413 8.703 8.290 -0.000 0.000 0.494 41 E N -0.487 119.759 120.200 0.078 0.000 2.313 41 E HA 0.399 4.750 4.350 0.002 0.000 0.276 41 E C -0.187 176.435 176.600 0.037 0.000 1.031 41 E CA -0.448 55.996 56.400 0.073 0.000 0.857 41 E CB 2.196 31.944 29.700 0.081 0.000 1.040 41 E HN 0.206 8.566 8.360 -0.000 0.000 0.408 42 V N 3.415 123.346 119.914 0.028 0.000 2.439 42 V HA -0.031 4.090 4.120 0.002 0.000 0.271 42 V C 0.076 176.192 176.094 0.036 0.000 1.040 42 V CA -0.091 62.230 62.300 0.034 0.000 1.002 42 V CB 0.833 32.668 31.823 0.020 0.000 1.000 42 V HN 0.676 8.866 8.190 -0.000 0.000 0.477 43 D N 6.914 127.351 120.400 0.062 0.000 2.417 43 D HA 0.160 4.801 4.640 0.002 0.000 0.250 43 D C -1.476 174.816 176.300 -0.012 0.000 1.166 43 D CA -1.057 52.978 54.000 0.058 0.000 0.881 43 D CB 1.544 42.412 40.800 0.112 0.000 1.164 43 D HN 0.298 8.668 8.370 -0.000 0.000 0.467 44 P HA -0.137 4.283 4.420 -0.000 0.000 0.221 44 P C 0.679 177.830 177.300 -0.248 0.000 1.150 44 P CA 1.058 64.045 63.100 -0.188 0.000 0.800 44 P CB 0.163 31.700 31.700 -0.273 0.000 0.787 45 H N -0.727 118.298 119.070 -0.075 0.000 2.294 45 H HA -0.015 4.542 4.556 0.002 0.000 0.306 45 H C 1.870 177.090 175.328 -0.181 0.000 1.065 45 H CA 2.286 58.273 56.048 -0.102 0.000 1.343 45 H CB -1.251 28.465 29.762 -0.077 0.000 1.396 45 H HN 0.210 8.490 8.280 -0.000 0.000 0.506 46 T N -2.056 112.441 114.554 -0.094 0.000 3.088 46 T HA 0.147 4.498 4.350 0.002 0.000 0.259 46 T C 1.767 176.106 174.700 -0.601 0.000 1.122 46 T CA 0.821 62.659 62.100 -0.437 0.000 1.095 46 T CB -0.258 68.303 68.868 -0.512 0.000 0.930 46 T HN 0.607 8.847 8.240 -0.000 0.000 0.508 47 G N 1.243 109.873 108.800 -0.283 0.000 2.187 47 G HA2 -0.170 3.791 3.960 0.002 0.000 0.261 47 G HA3 -0.170 3.791 3.960 0.002 0.000 0.261 47 G C -0.194 174.679 174.900 -0.044 0.000 1.000 47 G CA 0.603 45.597 45.100 -0.176 0.000 0.718 47 G HN 1.027 9.317 8.290 -0.000 0.000 0.519 48 W N -2.334 118.931 121.300 -0.058 0.000 3.042 48 W HA 0.789 5.451 4.660 0.003 0.000 0.342 48 W C 0.359 176.816 176.519 -0.104 0.000 1.240 48 W CA -1.795 55.486 57.345 -0.106 0.000 1.166 48 W CB -0.145 29.221 29.460 -0.155 0.000 1.469 48 W HN -0.054 8.126 8.180 -0.000 0.000 0.579 49 I N 0.565 121.223 120.570 0.146 0.000 2.235 49 I HA 0.073 4.244 4.170 0.002 0.000 0.241 49 I C 0.755 176.846 176.117 -0.044 0.000 1.085 49 I CA 0.981 62.292 61.300 0.018 0.000 1.378 49 I CB -0.187 37.757 38.000 -0.092 0.000 1.076 49 I HN 0.355 8.565 8.210 -0.000 0.000 0.415 50 R N 0.349 120.638 120.500 -0.350 0.000 2.629 50 R HA 0.186 4.528 4.340 0.002 0.000 0.266 50 R C -1.438 174.191 176.300 -1.117 0.000 1.051 50 R CA -0.611 55.182 56.100 -0.512 0.000 0.895 50 R CB 1.064 31.179 30.300 -0.308 0.000 1.246 50 R HN -0.106 8.164 8.270 -0.000 0.000 0.459 51 D N 3.403 123.100 120.400 -1.171 0.000 2.434 51 D HA -0.017 4.625 4.640 0.002 0.000 0.252 51 D C 0.732 176.625 176.300 -0.678 0.000 1.185 51 D CA 0.372 53.594 54.000 -1.297 0.000 0.886 51 D CB 0.397 40.793 40.800 -0.672 0.000 1.148 51 D HN 0.430 8.800 8.370 -0.000 0.000 0.483 52 F N 2.632 122.247 119.950 -0.558 0.000 2.176 52 F HA -0.258 4.271 4.527 0.003 0.000 0.301 52 F C 2.425 178.111 175.800 -0.192 0.000 1.071 52 F CA 1.564 59.378 58.000 -0.310 0.000 1.289 52 F CB -0.456 38.386 39.000 -0.264 0.000 1.028 52 F HN 0.534 8.834 8.300 -0.000 0.000 0.494 53 A N -1.150 121.661 122.820 -0.016 0.000 2.178 53 A HA -0.007 4.315 4.320 0.002 0.000 0.211 53 A C 2.046 179.628 177.584 -0.002 0.000 1.157 53 A CA 0.562 52.607 52.037 0.014 0.000 0.780 53 A CB -0.456 18.553 19.000 0.015 0.000 0.828 53 A HN 0.391 8.541 8.150 -0.000 0.000 0.476 54 E N -0.092 120.070 120.200 -0.064 0.000 2.076 54 E HA -0.066 4.285 4.350 0.002 0.000 0.190 54 E C 1.656 178.251 176.600 -0.008 0.000 0.979 54 E CA 0.845 57.217 56.400 -0.046 0.000 0.807 54 E CB -0.173 29.473 29.700 -0.091 0.000 0.761 54 E HN 0.685 9.045 8.360 -0.000 0.000 0.454 55 I N 1.408 121.973 120.570 -0.008 0.000 2.163 55 I HA -0.314 3.857 4.170 0.002 0.000 0.243 55 I C 2.627 178.851 176.117 0.178 0.000 1.085 55 I CA 1.237 62.573 61.300 0.061 0.000 1.347 55 I CB -0.239 37.797 38.000 0.060 0.000 1.044 55 I HN 0.018 8.228 8.210 -0.000 0.000 0.408 56 K N 1.046 121.585 120.400 0.231 0.000 2.026 56 K HA -0.203 4.118 4.320 0.002 0.000 0.208 56 K C 2.266 178.961 176.600 0.158 0.000 1.048 56 K CA 1.589 58.070 56.287 0.323 0.000 0.929 56 K CB -0.175 32.493 32.500 0.281 0.000 0.713 56 K HN 0.312 8.562 8.250 -0.000 0.000 0.439 57 A N 1.189 124.063 122.820 0.090 0.000 1.908 57 A HA -0.180 4.141 4.320 0.002 0.000 0.218 57 A C 2.071 179.673 177.584 0.030 0.000 1.181 57 A CA 1.562 53.626 52.037 0.044 0.000 0.627 57 A CB -0.539 18.477 19.000 0.026 0.000 0.818 57 A HN 0.337 8.487 8.150 -0.000 0.000 0.445 58 I N -2.406 118.190 120.570 0.043 0.000 2.353 58 I HA -0.150 4.021 4.170 0.002 0.000 0.248 58 I C 2.203 178.353 176.117 0.055 0.000 1.119 58 I CA 1.023 62.341 61.300 0.030 0.000 1.417 58 I CB -0.178 37.834 38.000 0.021 0.000 1.078 58 I HN 0.399 8.609 8.210 -0.000 0.000 0.421 59 F N 1.750 121.629 119.950 -0.119 0.000 2.407 59 F HA -0.109 4.419 4.527 0.001 0.000 0.299 59 F C 2.318 178.011 175.800 -0.179 0.000 1.097 59 F CA 1.179 59.054 58.000 -0.209 0.000 1.422 59 F CB -0.313 38.436 39.000 -0.419 0.000 1.067 59 F HN -0.137 8.163 8.300 -0.000 0.000 0.539 60 K N 0.783 121.087 120.400 -0.160 0.000 2.059 60 K HA -0.203 4.118 4.320 0.002 0.000 0.212 60 K C -0.678 175.822 176.600 -0.167 0.000 1.050 60 K CA 2.051 58.239 56.287 -0.164 0.000 0.927 60 K CB -1.266 31.199 32.500 -0.059 0.000 0.714 60 K HN 0.195 8.445 8.250 -0.000 0.000 0.447 61 P HA -0.170 4.250 4.420 -0.000 0.000 0.216 61 P C 1.314 178.492 177.300 -0.202 0.000 1.150 61 P CA 1.505 64.522 63.100 -0.138 0.000 0.837 61 P CB -0.052 31.586 31.700 -0.104 0.000 0.786 62 I N -2.076 118.289 120.570 -0.342 0.000 2.277 62 I HA -0.210 3.961 4.170 0.002 0.000 0.243 62 I C 2.742 178.540 176.117 -0.533 0.000 1.094 62 I CA 0.956 62.025 61.300 -0.384 0.000 1.393 62 I CB -0.929 36.815 38.000 -0.426 0.000 1.078 62 I HN -0.174 8.036 8.210 -0.000 0.000 0.417 63 Y N 2.146 121.798 120.300 -1.080 0.000 2.139 63 Y HA -0.338 4.213 4.550 0.001 0.000 0.282 63 Y C 2.433 178.086 175.900 -0.411 0.000 1.179 63 Y CA 1.953 59.531 58.100 -0.870 0.000 1.161 63 Y CB -0.199 37.749 38.460 -0.853 0.000 0.970 63 Y HN 0.188 8.468 8.280 -0.000 0.000 0.511 64 E N -0.406 119.648 120.200 -0.243 0.000 2.152 64 E HA -0.216 4.135 4.350 0.002 0.000 0.192 64 E C 2.142 178.625 176.600 -0.195 0.000 0.983 64 E CA 1.045 57.347 56.400 -0.163 0.000 0.818 64 E CB -0.165 29.525 29.700 -0.016 0.000 0.758 64 E HN 0.691 9.051 8.360 -0.000 0.000 0.467 65 Q N 0.450 120.138 119.800 -0.186 0.000 2.112 65 Q HA -0.185 4.156 4.340 0.002 0.000 0.206 65 Q C 2.337 178.184 176.000 -0.255 0.000 0.987 65 Q CA 1.227 56.938 55.803 -0.154 0.000 0.858 65 Q CB -0.125 28.586 28.738 -0.045 0.000 0.905 65 Q HN 0.318 8.588 8.270 -0.000 0.000 0.420 66 L N 0.074 121.041 121.223 -0.427 0.000 2.068 66 L HA -0.051 4.291 4.340 0.002 0.000 0.204 66 L C 0.978 177.609 176.870 -0.399 0.000 1.076 66 L CA 0.243 54.724 54.840 -0.599 0.000 0.753 66 L CB -0.216 41.121 42.059 -1.202 0.000 0.910 66 L HN 0.167 8.397 8.230 -0.000 0.000 0.439 67 D N -1.033 119.103 120.400 -0.440 0.000 2.389 67 D HA 0.042 4.683 4.640 0.002 0.000 0.247 67 D C 0.003 176.332 176.300 0.048 0.000 1.128 67 D CA -0.163 53.731 54.000 -0.178 0.000 0.884 67 D CB 0.289 40.844 40.800 -0.409 0.000 1.194 67 D HN 0.159 8.529 8.370 -0.000 0.000 0.441 68 H N 1.419 120.501 119.070 0.020 0.000 2.692 68 H HA -0.191 4.365 4.556 0.000 0.000 0.316 68 H C -0.786 174.552 175.328 0.017 0.000 1.176 68 H CA 0.910 56.978 56.048 0.035 0.000 1.142 68 H CB -1.153 28.629 29.762 0.033 0.000 1.475 68 H HN 0.324 8.604 8.280 -0.000 0.000 0.423 69 N N -0.652 118.090 118.700 0.070 0.000 2.647 69 N HA 0.191 4.932 4.740 0.002 0.000 0.266 69 N C -1.236 174.334 175.510 0.100 0.000 1.373 69 N CA -0.770 52.313 53.050 0.056 0.000 0.807 69 N CB 1.174 39.650 38.487 -0.018 0.000 1.513 69 N HN 0.069 8.449 8.380 -0.000 0.000 0.505 70 Y N 1.771 122.043 120.300 -0.047 0.000 2.383 70 Y HA 0.224 4.776 4.550 0.003 0.000 0.344 70 Y C 0.943 176.788 175.900 -0.091 0.000 0.986 70 Y CA -0.348 57.722 58.100 -0.049 0.000 1.175 70 Y CB 0.362 38.797 38.460 -0.040 0.000 1.152 70 Y HN 0.454 8.734 8.280 -0.000 0.000 0.511 71 L N 4.894 125.940 121.223 -0.294 0.000 2.275 71 L HA -0.150 4.191 4.340 0.002 0.000 0.215 71 L C 1.452 178.003 176.870 -0.532 0.000 1.119 71 L CA 1.276 55.880 54.840 -0.393 0.000 0.790 71 L CB -0.845 41.039 42.059 -0.293 0.000 0.919 71 L HN 0.637 8.867 8.230 -0.000 0.000 0.443 72 N N -0.634 117.555 118.700 -0.852 0.000 2.459 72 N HA -0.115 4.627 4.740 0.002 0.000 0.181 72 N C 0.958 176.194 175.510 -0.455 0.000 1.046 72 N CA 0.682 53.305 53.050 -0.711 0.000 0.904 72 N CB -0.094 37.841 38.487 -0.920 0.000 0.964 72 N HN 0.238 8.618 8.380 -0.000 0.000 0.444 73 D N -0.164 120.002 120.400 -0.390 0.000 2.339 73 D HA 0.134 4.776 4.640 0.002 0.000 0.217 73 D C -0.050 176.153 176.300 -0.162 0.000 1.050 73 D CA 0.120 54.021 54.000 -0.164 0.000 0.856 73 D CB 0.316 41.101 40.800 -0.026 0.000 0.922 73 D HN 0.273 8.643 8.370 -0.000 0.000 0.518 74 I N 2.175 122.592 120.570 -0.256 0.000 2.352 74 I HA 0.180 4.351 4.170 0.002 0.000 0.290 74 I C -2.164 173.819 176.117 -0.223 0.000 1.036 74 I CA -2.079 59.066 61.300 -0.258 0.000 1.336 74 I CB 1.119 38.841 38.000 -0.464 0.000 1.407 74 I HN -0.354 7.856 8.210 -0.000 0.000 0.497 75 P HA 0.062 4.482 4.420 -0.000 0.000 0.265 75 P C 0.835 178.150 177.300 0.026 0.000 1.193 75 P CA 0.536 63.626 63.100 -0.017 0.000 0.765 75 P CB 0.652 32.378 31.700 0.044 0.000 0.823 76 G N 2.286 111.090 108.800 0.007 0.000 2.176 76 G HA2 -0.252 3.709 3.960 0.002 0.000 0.253 76 G HA3 -0.252 3.709 3.960 0.002 0.000 0.253 76 G C 0.314 175.139 174.900 -0.124 0.000 0.979 76 G CA -0.039 45.095 45.100 0.058 0.000 0.641 76 G HN 0.519 8.809 8.290 -0.000 0.000 0.530 77 L N 0.009 121.055 121.223 -0.295 0.000 3.289 77 L HA 0.333 4.675 4.340 0.002 0.000 0.291 77 L C 1.562 178.267 176.870 -0.275 0.000 1.279 77 L CA -0.181 54.439 54.840 -0.367 0.000 1.025 77 L CB 0.690 42.364 42.059 -0.642 0.000 1.413 77 L HN 0.069 8.299 8.230 -0.000 0.000 0.593 78 E N 0.154 120.237 120.200 -0.195 0.000 2.265 78 E HA -0.145 4.207 4.350 0.002 0.000 0.196 78 E C 0.716 177.194 176.600 -0.204 0.000 0.996 78 E CA 0.729 57.020 56.400 -0.182 0.000 0.832 78 E CB -0.098 29.535 29.700 -0.111 0.000 0.756 78 E HN 0.195 8.555 8.360 -0.000 0.000 0.491 79 N N 0.037 118.636 118.700 -0.168 0.000 2.841 79 N HA 0.125 4.866 4.740 0.002 0.000 0.257 79 N C -2.644 172.796 175.510 -0.118 0.000 1.396 79 N CA -2.186 50.761 53.050 -0.172 0.000 0.823 79 N CB 0.813 39.237 38.487 -0.105 0.000 1.162 79 N HN -0.194 8.186 8.380 -0.000 0.000 0.503 80 P HA 0.107 4.527 4.420 -0.000 0.000 0.220 80 P C -0.080 177.289 177.300 0.114 0.000 1.778 80 P CA -0.177 62.905 63.100 -0.030 0.000 0.912 80 P CB -0.966 30.720 31.700 -0.022 0.000 1.861 81 T N -3.102 111.481 114.554 0.048 0.000 2.906 81 T HA 0.023 4.374 4.350 0.002 0.000 0.320 81 T C 1.492 176.283 174.700 0.151 0.000 1.088 81 T CA 0.034 62.199 62.100 0.107 0.000 1.120 81 T CB 0.250 69.145 68.868 0.045 0.000 1.000 81 T HN -0.030 8.210 8.240 -0.000 0.000 0.550 82 S N 1.364 117.176 115.700 0.187 0.000 2.380 82 S HA -0.170 4.302 4.470 0.002 0.000 0.229 82 S C 1.992 176.642 174.600 0.084 0.000 1.043 82 S CA 1.875 60.167 58.200 0.154 0.000 1.038 82 S CB -0.565 62.712 63.200 0.128 0.000 0.872 82 S HN 0.878 9.188 8.310 -0.000 0.000 0.456 83 E N 1.343 121.569 120.200 0.043 0.000 2.058 83 E HA -0.109 4.242 4.350 0.002 0.000 0.194 83 E C 1.992 178.566 176.600 -0.044 0.000 0.997 83 E CA 1.301 57.693 56.400 -0.014 0.000 0.801 83 E CB -0.173 29.511 29.700 -0.025 0.000 0.746 83 E HN 0.334 8.694 8.360 -0.000 0.000 0.450 84 N N -0.006 118.689 118.700 -0.010 0.000 2.270 84 N HA -0.094 4.648 4.740 0.002 0.000 0.181 84 N C 1.588 177.133 175.510 0.058 0.000 1.016 84 N CA 0.424 53.471 53.050 -0.005 0.000 0.870 84 N CB -0.221 38.262 38.487 -0.007 0.000 0.979 84 N HN 0.059 8.439 8.380 -0.000 0.000 0.431 85 L N 0.925 122.188 121.223 0.067 0.000 2.012 85 L HA -0.142 4.200 4.340 0.002 0.000 0.210 85 L C 2.280 179.281 176.870 0.218 0.000 1.073 85 L CA 1.371 56.286 54.840 0.125 0.000 0.748 85 L CB -1.005 41.111 42.059 0.096 0.000 0.891 85 L HN 0.171 8.401 8.230 -0.000 0.000 0.431 86 C N -0.850 118.536 119.300 0.144 0.000 2.413 86 C HA -0.178 4.283 4.460 0.002 0.000 0.277 86 C C 2.964 178.034 174.990 0.133 0.000 1.228 86 C CA 1.078 60.193 59.018 0.163 0.000 1.731 86 C CB -0.795 26.998 27.740 0.088 0.000 2.042 86 C HN 0.515 8.745 8.230 -0.000 0.000 0.468 87 R N -1.068 119.360 120.500 -0.121 0.000 2.083 87 R HA -0.220 4.121 4.340 0.002 0.000 0.237 87 R C 2.184 178.575 176.300 0.152 0.000 1.137 87 R CA 2.287 58.255 56.100 -0.219 0.000 0.951 87 R CB -0.564 29.538 30.300 -0.330 0.000 0.851 87 R HN 0.746 9.016 8.270 -0.000 0.000 0.434 88 W N 1.192 122.501 121.300 0.015 0.000 2.338 88 W HA -0.182 4.480 4.660 0.003 0.000 0.304 88 W C 1.739 178.320 176.519 0.104 0.000 1.212 88 W CA 1.643 59.015 57.345 0.044 0.000 1.264 88 W CB -0.254 29.200 29.460 -0.010 0.000 1.142 88 W HN 0.060 8.240 8.180 -0.000 0.000 0.512 89 I N -0.545 120.216 120.570 0.318 0.000 2.226 89 I HA -0.327 3.844 4.170 0.002 0.000 0.245 89 I C 2.456 178.652 176.117 0.131 0.000 1.100 89 I CA 1.421 62.832 61.300 0.184 0.000 1.374 89 I CB -0.985 37.231 38.000 0.359 0.000 1.057 89 I HN 0.226 8.436 8.210 -0.000 0.000 0.413 90 W N 2.223 123.578 121.300 0.092 0.000 2.333 90 W HA -0.259 4.402 4.660 0.001 0.000 0.316 90 W C 2.415 178.938 176.519 0.006 0.000 1.215 90 W CA 1.753 59.166 57.345 0.115 0.000 1.278 90 W CB -0.541 29.121 29.460 0.337 0.000 1.154 90 W HN 0.226 8.406 8.180 -0.000 0.000 0.486 91 Q N -0.337 119.629 119.800 0.277 0.000 2.112 91 Q HA -0.279 4.062 4.340 0.002 0.000 0.206 91 Q C 2.240 178.142 176.000 -0.163 0.000 0.987 91 Q CA 2.168 58.010 55.803 0.066 0.000 0.858 91 Q CB -0.364 28.372 28.738 -0.003 0.000 0.905 91 Q HN 0.276 8.546 8.270 -0.000 0.000 0.420 92 Q N -0.570 119.016 119.800 -0.356 0.000 2.297 92 Q HA -0.078 4.263 4.340 0.002 0.000 0.204 92 Q C 1.661 177.514 176.000 -0.246 0.000 0.962 92 Q CA 0.797 56.348 55.803 -0.420 0.000 0.879 92 Q CB 0.109 28.399 28.738 -0.747 0.000 0.947 92 Q HN 0.265 8.535 8.270 -0.000 0.000 0.462 93 L N -0.049 121.050 121.223 -0.207 0.000 2.467 93 L HA 0.125 4.466 4.340 0.002 0.000 0.213 93 L C 1.987 178.704 176.870 -0.255 0.000 1.053 93 L CA 1.025 55.759 54.840 -0.177 0.000 0.847 93 L CB -0.239 41.750 42.059 -0.116 0.000 1.075 93 L HN -0.128 8.102 8.230 -0.000 0.000 0.479 94 K N 0.785 120.946 120.400 -0.398 0.000 2.074 94 K HA -0.104 4.218 4.320 0.002 0.000 0.209 94 K C -0.757 175.711 176.600 -0.219 0.000 1.048 94 K CA 1.973 57.998 56.287 -0.437 0.000 0.926 94 K CB -1.436 30.715 32.500 -0.582 0.000 0.713 94 K HN 0.182 8.432 8.250 -0.000 0.000 0.444 95 P HA -0.141 4.279 4.420 -0.000 0.000 0.217 95 P C 0.659 177.905 177.300 -0.091 0.000 1.148 95 P CA 1.371 64.413 63.100 -0.097 0.000 0.828 95 P CB 0.066 31.715 31.700 -0.084 0.000 0.783 96 L N -3.098 118.062 121.223 -0.105 0.000 2.590 96 L HA 0.193 4.534 4.340 0.002 0.000 0.227 96 L C 0.629 177.451 176.870 -0.081 0.000 1.099 96 L CA 0.082 54.874 54.840 -0.080 0.000 0.872 96 L CB 0.223 42.238 42.059 -0.072 0.000 1.088 96 L HN -0.099 8.131 8.230 -0.000 0.000 0.479 97 L N 0.825 121.980 121.223 -0.113 0.000 2.514 97 L HA 0.429 4.770 4.340 0.002 0.000 0.257 97 L C -1.983 174.803 176.870 -0.141 0.000 1.101 97 L CA -1.473 53.298 54.840 -0.114 0.000 0.911 97 L CB 1.168 43.154 42.059 -0.122 0.000 1.162 97 L HN -0.259 7.971 8.230 -0.000 0.000 0.477 98 P HA -0.158 4.262 4.420 -0.000 0.000 0.222 98 P C 0.505 177.754 177.300 -0.084 0.000 1.147 98 P CA 1.105 64.152 63.100 -0.089 0.000 0.790 98 P CB 0.182 31.853 31.700 -0.049 0.000 0.780 99 E N -0.362 119.792 120.200 -0.078 0.000 2.445 99 E HA 0.024 4.376 4.350 0.002 0.000 0.189 99 E C 0.535 177.093 176.600 -0.070 0.000 1.069 99 E CA -0.559 55.810 56.400 -0.050 0.000 0.871 99 E CB -0.738 28.942 29.700 -0.034 0.000 0.991 99 E HN 0.195 8.555 8.360 -0.000 0.000 0.481 100 L N 2.715 123.842 121.223 -0.159 0.000 2.513 100 L HA -0.027 4.314 4.340 0.002 0.000 0.272 100 L C 0.880 177.654 176.870 -0.160 0.000 1.187 100 L CA 0.582 55.282 54.840 -0.232 0.000 0.895 100 L CB 0.906 42.662 42.059 -0.505 0.000 1.147 100 L HN 0.096 8.326 8.230 -0.000 0.000 0.483 101 S N 2.652 118.369 115.700 0.028 0.000 2.554 101 S HA 0.337 4.808 4.470 0.002 0.000 0.227 101 S C 0.419 175.217 174.600 0.330 0.000 1.050 101 S CA -0.369 57.947 58.200 0.194 0.000 0.927 101 S CB 0.195 63.486 63.200 0.153 0.000 0.859 101 S HN 0.610 8.920 8.310 -0.000 0.000 0.494 102 K N 0.515 121.104 120.400 0.316 0.000 2.557 102 K HA 0.582 4.903 4.320 0.002 0.000 0.261 102 K C -2.264 174.520 176.600 0.307 0.000 0.932 102 K CA -0.509 55.934 56.287 0.259 0.000 0.829 102 K CB 2.544 34.986 32.500 -0.097 0.000 1.358 102 K HN 0.052 8.302 8.250 -0.000 0.000 0.430 103 V N 3.320 123.441 119.914 0.344 0.000 2.487 103 V HA 0.514 4.635 4.120 0.002 0.000 0.298 103 V C -0.607 175.609 176.094 0.204 0.000 1.028 103 V CA -0.771 61.720 62.300 0.319 0.000 0.860 103 V CB 1.655 33.732 31.823 0.424 0.000 0.991 103 V HN 0.649 8.839 8.190 -0.000 0.000 0.427 104 R N 3.048 123.652 120.500 0.173 0.000 2.393 104 R HA 0.774 5.115 4.340 0.002 0.000 0.315 104 R C -1.548 174.781 176.300 0.048 0.000 0.952 104 R CA -0.358 55.768 56.100 0.042 0.000 0.842 104 R CB 1.965 32.305 30.300 0.067 0.000 1.163 104 R HN 0.564 8.834 8.270 -0.000 0.000 0.450 105 V N 4.449 124.327 119.914 -0.061 0.000 2.540 105 V HA 0.371 4.493 4.120 0.002 0.000 0.302 105 V C -0.559 175.422 176.094 -0.188 0.000 1.035 105 V CA -0.780 61.542 62.300 0.035 0.000 0.873 105 V CB 1.832 33.761 31.823 0.177 0.000 0.992 105 V HN 0.762 8.952 8.190 -0.000 0.000 0.428 106 H N 3.484 122.620 119.070 0.111 0.000 2.708 106 H HA 0.332 4.889 4.556 0.002 0.000 0.320 106 H C 0.468 175.751 175.328 -0.076 0.000 0.991 106 H CA -0.342 55.716 56.048 0.016 0.000 1.243 106 H CB 2.142 31.900 29.762 -0.006 0.000 1.446 106 H HN 0.730 9.010 8.280 -0.000 0.000 0.502 107 E N 1.941 122.088 120.200 -0.088 0.000 2.072 107 E HA -0.089 4.262 4.350 0.002 0.000 0.191 107 E C 0.684 176.899 176.600 -0.642 0.000 0.985 107 E CA 1.285 57.351 56.400 -0.557 0.000 0.801 107 E CB 0.556 29.941 29.700 -0.524 0.000 0.750 107 E HN 0.680 9.040 8.360 -0.000 0.000 0.452 108 T N -4.394 109.983 114.554 -0.295 0.000 2.831 108 T HA 0.192 4.543 4.350 0.002 0.000 0.287 108 T C 0.800 175.457 174.700 -0.073 0.000 1.070 108 T CA -0.811 61.184 62.100 -0.174 0.000 1.010 108 T CB 1.184 69.979 68.868 -0.121 0.000 1.264 108 T HN 0.029 8.269 8.240 -0.000 0.000 0.532 109 C N 1.332 120.595 119.300 -0.061 0.000 2.491 109 C HA 0.165 4.626 4.460 0.002 0.000 0.277 109 C C 2.183 177.153 174.990 -0.033 0.000 1.455 109 C CA 0.833 59.816 59.018 -0.058 0.000 1.758 109 C CB -1.918 25.791 27.740 -0.051 0.000 1.745 109 C HN 1.015 9.245 8.230 -0.000 0.000 0.558 110 T N -2.670 111.876 114.554 -0.013 0.000 3.200 110 T HA 0.276 4.627 4.350 0.002 0.000 0.284 110 T C 0.133 174.847 174.700 0.024 0.000 1.009 110 T CA 0.213 62.315 62.100 0.003 0.000 0.907 110 T CB -0.061 68.806 68.868 -0.003 0.000 1.120 110 T HN 0.457 8.697 8.240 -0.000 0.000 0.534 111 S N -0.717 115.011 115.700 0.048 0.000 2.607 111 S HA 0.911 5.383 4.470 0.002 0.000 0.273 111 S C -0.535 174.140 174.600 0.124 0.000 1.148 111 S CA -0.534 57.699 58.200 0.055 0.000 0.833 111 S CB 1.809 65.016 63.200 0.011 0.000 1.130 111 S HN 0.951 9.261 8.310 -0.000 0.000 0.470 112 G N -0.889 107.936 108.800 0.042 0.000 2.616 112 G HA2 0.567 4.528 3.960 0.002 0.000 0.294 112 G HA3 0.567 4.528 3.960 0.002 0.000 0.294 112 G C -1.650 173.187 174.900 -0.105 0.000 1.489 112 G CA -0.292 44.749 45.100 -0.098 0.000 0.836 112 G HN 1.294 9.584 8.290 -0.000 0.000 0.527 113 C N 0.684 119.886 119.300 -0.163 0.000 2.609 113 C HA 0.858 5.319 4.460 0.002 0.000 0.313 113 C C -0.575 174.379 174.990 -0.060 0.000 1.175 113 C CA -0.464 58.515 59.018 -0.064 0.000 1.434 113 C CB 1.104 28.839 27.740 -0.009 0.000 2.005 113 C HN 0.842 9.072 8.230 -0.000 0.000 0.471 114 E N 2.721 122.913 120.200 -0.013 0.000 2.234 114 E HA 0.525 4.876 4.350 0.002 0.000 0.266 114 E C -2.103 174.553 176.600 0.092 0.000 0.877 114 E CA -0.458 55.945 56.400 0.005 0.000 0.758 114 E CB 1.909 31.581 29.700 -0.047 0.000 1.170 114 E HN 0.660 9.020 8.360 -0.000 0.000 0.415 115 Y N 2.485 122.753 120.300 -0.054 0.000 2.373 115 Y HA 0.392 4.943 4.550 0.002 0.000 0.336 115 Y C -0.503 175.295 175.900 -0.170 0.000 0.979 115 Y CA -0.882 57.145 58.100 -0.122 0.000 1.080 115 Y CB 1.329 39.726 38.460 -0.105 0.000 1.190 115 Y HN 0.514 8.794 8.280 -0.000 0.000 0.446 116 R N 3.141 123.196 120.500 -0.742 0.000 2.577 116 R HA 0.341 4.682 4.340 0.002 0.000 0.344 116 R C 1.015 176.586 176.300 -1.214 0.000 1.037 116 R CA 0.390 56.101 56.100 -0.648 0.000 1.102 116 R CB 0.729 30.864 30.300 -0.276 0.000 1.313 116 R HN 1.032 9.302 8.270 -0.000 0.000 0.561 117 G N 0.570 107.855 108.800 -2.525 0.000 2.159 117 G HA2 -0.246 3.715 3.960 0.002 0.000 0.256 117 G HA3 -0.246 3.715 3.960 0.002 0.000 0.256 117 G C -0.226 174.131 174.900 -0.906 0.000 0.977 117 G CA 0.280 44.063 45.100 -2.194 0.000 0.652 117 G HN 0.321 8.611 8.290 -0.000 0.000 0.531 118 D N 0.000 119.993 120.400 -0.679 0.000 6.856 118 D HA 0.000 4.641 4.640 0.002 0.000 0.175 118 D CA 0.000 53.849 54.000 -0.252 0.000 0.868 118 D CB 0.000 40.689 40.800 -0.185 0.000 0.688 118 D HN 0.000 8.370 8.370 -0.000 0.000 0.683