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 1hcd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGNRAFKSHH GHFLSAEGEA VKTHHGHHDH HTHFHVENHG GKVALKTHCG DATA SEQUENCE KYLSIGDHKQ VYLSHHLHGD HSLFHLEHHG GKVSIKGHHH HYISADHHGH DATA SEQUENCE VSTKEHHDHD TTFEEIII 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 4.473 4.480 -0.012 0.000 0.227 1 M C 0.000 176.286 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.621 32.600 0.036 0.000 1.302 2 G N 0.479 109.223 108.800 -0.095 0.000 2.690 2 G HA2 0.449 4.332 3.960 -0.127 0.000 0.293 2 G HA3 0.449 4.331 3.960 -0.130 0.000 0.293 2 G C -3.049 171.693 174.900 -0.263 0.000 1.399 2 G CA 0.390 45.402 45.100 -0.148 0.000 0.890 2 G HN -0.287 7.932 8.290 -0.117 0.000 0.485 3 N N 1.596 120.155 118.700 -0.234 0.000 2.604 3 N HA 0.307 4.988 4.740 -0.280 -0.109 0.284 3 N C -1.580 173.829 175.510 -0.168 0.000 1.716 3 N CA -0.048 52.856 53.050 -0.243 0.000 0.859 3 N CB 0.463 38.805 38.487 -0.242 0.000 1.403 3 N HN 0.431 8.692 8.380 -0.198 0.000 0.501 4 R N -2.910 117.503 120.500 -0.145 0.000 3.511 4 R HA 0.097 4.497 4.340 0.009 -0.055 0.092 4 R C -2.756 173.507 176.300 -0.062 0.000 0.597 4 R CA 0.255 56.305 56.100 -0.083 0.000 0.434 4 R CB 2.281 32.517 30.300 -0.107 0.000 0.490 4 R HN -0.184 7.980 8.270 -0.178 0.000 0.332 5 A N -2.667 120.021 122.820 -0.220 0.000 2.594 5 A HA 0.447 4.914 4.320 0.108 -0.082 0.291 5 A C -2.498 174.923 177.584 -0.271 0.000 1.105 5 A CA -1.146 50.833 52.037 -0.096 0.000 0.694 5 A CB 3.464 22.474 19.000 0.018 0.000 1.291 5 A HN 0.056 8.022 8.150 -0.308 0.000 0.410 6 F N -0.528 119.544 119.950 0.203 0.000 2.427 6 F HA 0.566 5.334 4.527 0.160 -0.145 0.348 6 F C -0.841 175.260 175.800 0.502 0.000 1.125 6 F CA -1.725 56.381 58.000 0.176 0.000 0.989 6 F CB 2.966 41.837 39.000 -0.215 0.000 1.165 6 F HN -0.288 8.207 8.300 0.324 0.000 0.442 7 K N 4.974 125.792 120.400 0.696 0.000 2.201 7 K HA 0.416 5.340 4.320 0.691 -0.189 0.278 7 K C -0.388 176.519 176.600 0.512 0.000 1.027 7 K CA -0.708 55.956 56.287 0.627 0.000 0.909 7 K CB 2.023 34.803 32.500 0.466 0.000 1.062 7 K HN 0.349 8.939 8.250 0.567 0.000 0.465 8 S N 7.957 123.839 115.700 0.305 0.000 2.514 8 S HA 0.267 4.560 4.470 -0.295 0.000 0.179 8 S C -1.260 173.335 174.600 -0.009 0.000 1.409 8 S CA -1.964 56.187 58.200 -0.083 0.000 1.138 8 S CB -0.584 62.531 63.200 -0.142 0.000 1.217 8 S HN 0.145 8.662 8.310 0.344 0.000 0.493 9 H N 2.198 121.229 119.070 -0.065 0.000 4.815 9 H HA -0.287 4.250 4.556 -0.032 0.000 0.328 9 H C -0.639 174.690 175.328 0.002 0.000 0.747 9 H CA 1.136 57.146 56.048 -0.062 0.000 1.030 9 H CB 0.030 29.711 29.762 -0.134 0.000 1.412 9 H HN -0.430 7.874 8.280 0.041 0.000 0.354 10 H N 3.459 122.668 119.070 0.232 0.000 2.568 10 H HA -0.200 4.429 4.556 0.122 0.000 0.285 10 H C -0.033 175.350 175.328 0.092 0.000 1.048 10 H CA 1.094 57.234 56.048 0.153 0.000 1.197 10 H CB -0.488 29.349 29.762 0.125 0.000 1.343 10 H HN 0.438 8.917 8.280 0.331 0.000 0.614 11 G N -2.433 106.368 108.800 0.002 0.000 2.430 11 G HA2 -0.110 3.759 3.960 -0.152 0.000 0.216 11 G HA3 -0.110 3.791 3.960 -0.100 0.000 0.216 11 G C -1.166 173.657 174.900 -0.129 0.000 1.146 11 G CA 0.524 45.538 45.100 -0.143 0.000 0.793 11 G HN -0.098 8.095 8.290 0.075 0.142 0.537 12 H N -5.925 113.194 119.070 0.082 0.000 2.919 12 H HA 0.203 4.635 4.556 -0.379 -0.103 0.270 12 H C -2.482 172.915 175.328 0.115 0.000 1.412 12 H CA -1.144 54.854 56.048 -0.083 0.000 1.261 12 H CB 0.803 30.565 29.762 -0.000 0.000 1.850 12 H HN -0.391 7.688 8.280 -0.336 0.000 0.478 13 F N -5.311 114.917 119.950 0.463 0.000 2.556 13 F HA 0.620 5.597 4.527 0.499 -0.150 0.314 13 F C -0.637 175.422 175.800 0.432 0.000 1.106 13 F CA -2.742 55.521 58.000 0.438 0.000 0.911 13 F CB 2.237 41.433 39.000 0.327 0.000 1.190 13 F HN 0.367 8.290 8.300 -0.629 0.000 0.448 14 L N 2.716 124.313 121.223 0.624 0.000 2.706 14 L HA -0.228 4.483 4.340 0.389 -0.137 0.282 14 L C 0.004 177.231 176.870 0.595 0.000 1.219 14 L CA 1.704 56.834 54.840 0.484 0.000 0.935 14 L CB -1.714 40.554 42.059 0.347 0.000 1.204 14 L HN 0.201 8.831 8.230 0.667 0.000 0.491 15 S N 2.520 118.531 115.700 0.518 0.000 2.800 15 S HA 0.334 5.032 4.470 0.379 0.000 0.293 15 S C -2.189 172.438 174.600 0.046 0.000 1.209 15 S CA -0.896 57.510 58.200 0.343 0.000 0.884 15 S CB 2.608 66.035 63.200 0.378 0.000 1.244 15 S HN 0.634 9.174 8.310 0.383 0.000 0.540 16 A N -1.021 121.632 122.820 -0.279 0.000 2.350 16 A HA 0.441 4.694 4.320 -0.111 0.000 0.318 16 A C -2.056 175.437 177.584 -0.151 0.000 1.132 16 A CA -1.697 50.185 52.037 -0.259 0.000 0.811 16 A CB 2.529 21.250 19.000 -0.465 0.000 1.313 16 A HN -0.183 7.814 8.150 -0.255 0.000 0.454 17 E N -0.146 119.999 120.200 -0.091 0.000 2.454 17 E HA 0.186 4.511 4.350 -0.041 0.000 0.315 17 E C 0.352 176.931 176.600 -0.035 0.000 0.907 17 E CA -0.465 55.902 56.400 -0.056 0.000 0.797 17 E CB 2.219 31.882 29.700 -0.061 0.000 1.396 17 E HN 0.010 8.330 8.360 -0.068 0.000 0.389 18 G N 6.986 115.764 108.800 -0.037 0.000 2.634 18 G HA2 -0.314 3.624 3.960 -0.038 0.000 0.309 18 G HA3 -0.314 3.634 3.960 -0.020 0.000 0.309 18 G C -0.493 174.391 174.900 -0.026 0.000 1.265 18 G CA 1.017 46.099 45.100 -0.031 0.000 0.998 18 G HN 0.104 8.370 8.290 -0.039 0.000 0.551 19 E N 1.695 121.892 120.200 -0.005 0.000 2.336 19 E HA 0.078 4.439 4.350 0.018 0.000 0.214 19 E C -1.600 175.023 176.600 0.038 0.000 1.144 19 E CA -0.546 55.865 56.400 0.019 0.000 1.294 19 E CB -0.945 28.771 29.700 0.028 0.000 1.263 19 E HN 0.161 8.519 8.360 -0.004 0.000 0.439 20 A N -0.966 121.873 122.820 0.032 0.000 2.599 20 A HA 0.214 4.578 4.320 0.074 0.000 0.290 20 A C -2.863 174.755 177.584 0.057 0.000 1.101 20 A CA -0.176 51.891 52.037 0.051 0.000 0.674 20 A CB 2.377 21.396 19.000 0.032 0.000 1.277 20 A HN -0.143 7.819 8.150 0.011 0.195 0.419 21 V N -0.285 119.684 119.914 0.091 0.000 2.555 21 V HA 0.439 4.636 4.120 0.127 0.000 0.302 21 V C -0.776 175.371 176.094 0.089 0.000 1.038 21 V CA -0.769 61.612 62.300 0.135 0.000 0.887 21 V CB 2.222 34.180 31.823 0.224 0.000 0.991 21 V HN 0.271 8.517 8.190 0.093 0.000 0.434 22 K N 5.329 125.768 120.400 0.065 0.000 2.152 22 K HA 0.513 4.857 4.320 0.039 0.000 0.257 22 K C -2.064 174.557 176.600 0.035 0.000 0.961 22 K CA -1.499 54.797 56.287 0.016 0.000 0.816 22 K CB 3.746 36.211 32.500 -0.057 0.000 1.501 22 K HN 0.549 8.846 8.250 0.078 0.000 0.417 23 T N -2.111 112.440 114.554 -0.006 0.000 2.916 23 T HA 0.723 5.369 4.350 0.180 -0.188 0.298 23 T C -0.947 173.796 174.700 0.071 0.000 1.031 23 T CA -1.119 61.029 62.100 0.080 0.000 0.993 23 T CB 2.022 70.947 68.868 0.095 0.000 1.045 23 T HN 0.108 8.325 8.240 -0.039 0.000 0.454 24 H N 2.696 121.720 119.070 -0.076 0.000 3.001 24 H HA 0.464 5.001 4.556 -0.032 0.000 0.266 24 H C -2.376 172.531 175.328 -0.702 0.000 1.532 24 H CA -1.465 54.461 56.048 -0.204 0.000 1.187 24 H CB 1.189 30.857 29.762 -0.157 0.000 1.881 24 H HN 0.399 8.884 8.280 0.342 0.000 0.643 25 H N -3.201 115.481 119.070 -0.648 0.000 2.621 25 H HA 0.197 3.952 4.556 -1.335 0.000 0.360 25 H C -1.089 173.864 175.328 -0.626 0.000 1.163 25 H CA -2.023 53.564 56.048 -0.770 0.000 1.194 25 H CB 2.269 31.832 29.762 -0.331 0.000 1.649 25 H HN 0.104 7.952 8.280 -0.720 0.000 0.532 26 G N -0.548 108.028 108.800 -0.374 0.000 2.343 26 G HA2 -0.094 3.232 3.960 -1.057 0.000 0.254 26 G HA3 -0.094 3.442 3.960 -0.707 0.000 0.254 26 G C -1.643 173.106 174.900 -0.253 0.000 1.277 26 G CA 0.459 45.163 45.100 -0.660 0.000 0.909 26 G HN 0.370 8.690 8.290 0.051 0.000 0.502 27 H N 4.239 123.063 119.070 -0.409 0.000 2.193 27 H HA 0.012 4.514 4.556 -0.090 0.000 0.123 27 H C -0.927 174.301 175.328 -0.167 0.000 1.221 27 H CA 1.007 56.937 56.048 -0.198 0.000 1.095 27 H CB 1.474 31.180 29.762 -0.093 0.000 0.602 27 H HN 0.293 8.313 8.280 -0.433 0.000 0.235 28 H N 1.616 120.795 119.070 0.181 0.000 2.668 28 H HA 0.148 4.783 4.556 0.133 0.000 0.303 28 H C 0.317 175.678 175.328 0.055 0.000 1.074 28 H CA -0.756 55.360 56.048 0.113 0.000 1.406 28 H CB -0.406 29.399 29.762 0.072 0.000 1.442 28 H HN 0.064 8.033 8.280 -0.519 0.000 0.482 29 D N 1.435 121.894 120.400 0.099 0.000 4.959 29 D HA -0.491 4.119 4.640 -0.048 0.000 0.313 29 D C -0.487 175.785 176.300 -0.046 0.000 2.491 29 D CA 1.153 55.171 54.000 0.030 0.000 1.123 29 D CB 0.315 41.202 40.800 0.145 0.000 1.160 29 D HN 0.421 8.842 8.370 0.086 0.000 1.324 30 H N -1.221 117.852 119.070 0.006 0.000 2.764 30 H HA -0.013 4.447 4.556 -0.160 0.000 0.341 30 H C 0.183 175.467 175.328 -0.074 0.000 1.072 30 H CA 0.121 56.097 56.048 -0.119 0.000 1.444 30 H CB 0.577 30.227 29.762 -0.188 0.000 1.458 30 H HN 0.195 8.527 8.280 0.086 0.000 0.572 31 H N 4.809 123.916 119.070 0.062 0.000 3.004 31 H HA 0.081 4.779 4.556 0.237 0.000 0.267 31 H C 0.601 175.961 175.328 0.052 0.000 1.165 31 H CA -2.217 53.916 56.048 0.142 0.000 1.450 31 H CB -1.707 28.132 29.762 0.128 0.000 1.488 31 H HN 0.256 8.001 8.280 -0.892 0.000 0.478 32 T N 1.698 116.241 114.554 -0.018 0.000 2.819 32 T HA -0.305 3.747 4.350 -0.497 0.000 0.282 32 T C -0.918 173.661 174.700 -0.202 0.000 1.013 32 T CA 1.211 63.160 62.100 -0.250 0.000 1.159 32 T CB 0.320 69.074 68.868 -0.190 0.000 1.007 32 T HN 0.021 8.302 8.240 0.068 0.000 0.514 33 H N 1.953 120.912 119.070 -0.186 0.000 2.570 33 H HA 0.394 4.867 4.556 -0.138 0.000 0.342 33 H C -1.729 173.395 175.328 -0.339 0.000 1.245 33 H CA -2.763 53.167 56.048 -0.197 0.000 1.318 33 H CB 2.702 32.397 29.762 -0.113 0.000 1.694 33 H HN -0.060 7.752 8.280 -0.779 0.000 0.592 34 F N -3.610 116.400 119.950 0.100 0.000 2.522 34 F HA 0.171 4.730 4.527 0.053 0.000 0.324 34 F C -1.886 173.882 175.800 -0.053 0.000 1.077 34 F CA -1.251 56.758 58.000 0.015 0.000 0.944 34 F CB 3.673 42.663 39.000 -0.015 0.000 1.175 34 F HN 0.186 8.439 8.300 0.132 0.126 0.468 35 H N 2.598 121.744 119.070 0.126 0.000 2.539 35 H HA 0.321 4.973 4.556 -0.045 -0.123 0.332 35 H C -2.139 173.202 175.328 0.021 0.000 1.031 35 H CA -1.259 54.789 56.048 0.001 0.000 1.206 35 H CB 2.766 32.504 29.762 -0.040 0.000 1.446 35 H HN 0.009 8.522 8.280 0.388 0.000 0.496 36 V N 8.347 128.225 119.914 -0.059 0.000 2.409 36 V HA 0.833 5.211 4.120 0.101 -0.198 0.291 36 V C -1.931 174.182 176.094 0.032 0.000 1.020 36 V CA -2.402 59.920 62.300 0.037 0.000 0.848 36 V CB 2.636 34.489 31.823 0.050 0.000 0.990 36 V HN 0.353 8.380 8.190 -0.272 0.000 0.430 37 E N 9.177 129.477 120.200 0.166 0.000 2.410 37 E HA 0.399 4.833 4.350 0.140 0.000 0.269 37 E C -2.340 174.401 176.600 0.236 0.000 0.937 37 E CA -2.414 54.111 56.400 0.208 0.000 0.793 37 E CB 4.119 34.005 29.700 0.311 0.000 1.314 37 E HN 0.556 9.028 8.360 0.186 0.000 0.447 38 N N 0.857 119.670 118.700 0.189 0.000 2.482 38 N HA 0.056 4.919 4.740 0.206 0.000 0.279 38 N C -0.586 175.035 175.510 0.186 0.000 1.182 38 N CA -0.065 53.092 53.050 0.177 0.000 0.969 38 N CB 1.441 39.975 38.487 0.079 0.000 1.201 38 N HN 0.280 8.742 8.380 0.136 0.000 0.523 39 H N 0.069 119.203 119.070 0.106 0.000 3.128 39 H HA 0.241 4.870 4.556 0.122 0.000 0.336 39 H C -0.396 174.952 175.328 0.033 0.000 1.026 39 H CA 0.133 56.253 56.048 0.119 0.000 1.376 39 H CB 3.932 33.818 29.762 0.206 0.000 1.882 39 H HN 0.239 8.652 8.280 0.221 0.000 0.479 40 G N 6.783 115.576 108.800 -0.012 0.000 2.660 40 G HA2 -0.477 3.408 3.960 -0.126 0.000 0.321 40 G HA3 -0.477 3.437 3.960 -0.077 0.000 0.321 40 G C 0.292 175.173 174.900 -0.032 0.000 1.246 40 G CA 1.548 46.605 45.100 -0.071 0.000 1.000 40 G HN 0.516 8.748 8.290 -0.096 0.000 0.550 41 G N 0.186 108.958 108.800 -0.045 0.000 3.337 41 G HA2 0.175 4.120 3.960 -0.025 0.000 0.246 41 G HA3 0.175 4.087 3.960 -0.081 0.000 0.246 41 G C -1.163 173.705 174.900 -0.052 0.000 1.131 41 G CA -0.073 44.997 45.100 -0.051 0.000 0.773 41 G HN 0.277 8.531 8.290 -0.062 0.000 0.544 42 K N -0.490 119.911 120.400 0.002 0.000 2.137 42 K HA 0.309 4.732 4.320 0.171 0.000 0.251 42 K C -2.138 174.563 176.600 0.167 0.000 1.048 42 K CA -1.534 54.802 56.287 0.081 0.000 0.873 42 K CB 4.008 36.495 32.500 -0.022 0.000 1.442 42 K HN -0.258 7.930 8.250 0.030 0.080 0.467 43 V N -5.617 114.421 119.914 0.206 0.000 2.962 43 V HA 0.527 4.798 4.120 0.251 0.000 0.313 43 V C -2.014 174.210 176.094 0.216 0.000 1.099 43 V CA -2.751 59.679 62.300 0.216 0.000 0.971 43 V CB 3.465 35.391 31.823 0.171 0.000 1.028 43 V HN 0.090 8.417 8.190 0.228 0.000 0.430 44 A N 1.730 124.684 122.820 0.224 0.000 2.354 44 A HA 0.568 5.003 4.320 0.192 0.000 0.321 44 A C -2.161 175.477 177.584 0.090 0.000 1.125 44 A CA -2.219 49.910 52.037 0.154 0.000 0.799 44 A CB 3.143 22.142 19.000 -0.001 0.000 1.293 44 A HN 0.507 8.826 8.150 0.282 0.000 0.452 45 L N 0.082 121.290 121.223 -0.025 0.000 2.333 45 L HA 0.812 5.282 4.340 -0.041 -0.154 0.280 45 L C -0.977 175.659 176.870 -0.391 0.000 1.004 45 L CA -1.129 53.627 54.840 -0.140 0.000 0.820 45 L CB 2.069 44.006 42.059 -0.203 0.000 1.247 45 L HN 0.470 8.724 8.230 0.040 0.000 0.416 46 K N 1.919 122.180 120.400 -0.233 0.000 2.556 46 K HA 0.954 5.241 4.320 -0.422 -0.220 0.274 46 K C -1.583 175.035 176.600 0.029 0.000 0.966 46 K CA -1.172 54.928 56.287 -0.311 0.000 0.865 46 K CB 4.089 36.285 32.500 -0.508 0.000 1.444 46 K HN 0.702 8.930 8.250 -0.036 0.000 0.433 47 T N 0.855 115.453 114.554 0.074 0.000 4.168 47 T HA 0.285 4.679 4.350 0.074 0.000 0.322 47 T C -1.032 173.761 174.700 0.154 0.000 0.896 47 T CA 0.768 62.941 62.100 0.123 0.000 0.949 47 T CB -0.428 68.543 68.868 0.172 0.000 1.125 47 T HN 0.612 8.876 8.240 0.040 0.000 0.504 48 H N 1.271 120.343 119.070 0.004 0.000 3.661 48 H HA -0.005 4.556 4.556 0.009 0.000 0.279 48 H C -1.355 173.984 175.328 0.017 0.000 1.104 48 H CA -0.372 55.685 56.048 0.015 0.000 1.116 48 H CB -0.054 29.730 29.762 0.036 0.000 2.920 48 H HN -0.137 8.201 8.280 0.096 0.000 0.825 49 C N -2.886 116.421 119.300 0.013 0.000 4.114 49 C HA -0.247 4.242 4.460 0.049 0.000 0.300 49 C C -0.602 174.321 174.990 -0.111 0.000 1.423 49 C CA -0.090 58.914 59.018 -0.023 0.000 2.034 49 C CB -2.196 25.526 27.740 -0.029 0.000 1.299 49 C HN 0.077 8.329 8.230 0.036 0.000 0.727 50 G N -4.178 104.558 108.800 -0.106 0.000 4.211 50 G HA2 -0.162 3.544 3.960 -0.424 0.000 0.192 50 G HA3 -0.162 3.653 3.960 -0.241 0.000 0.192 50 G C -2.151 172.730 174.900 -0.033 0.000 0.951 50 G CA 0.076 45.049 45.100 -0.212 0.000 0.804 50 G HN 0.089 8.356 8.290 -0.020 0.011 0.489 51 K N -0.622 119.836 120.400 0.097 0.000 2.507 51 K HA 0.577 5.223 4.320 0.239 -0.183 0.251 51 K C -1.830 174.818 176.600 0.080 0.000 0.943 51 K CA -1.366 55.026 56.287 0.175 0.000 0.794 51 K CB 2.203 34.810 32.500 0.179 0.000 1.188 51 K HN -0.741 7.545 8.250 0.059 0.000 0.428 52 Y N 1.196 121.526 120.300 0.049 0.000 2.446 52 Y HA 0.554 5.373 4.550 0.033 -0.250 0.345 52 Y C 0.272 176.177 175.900 0.008 0.000 0.984 52 Y CA -1.720 56.396 58.100 0.028 0.000 1.058 52 Y CB 3.733 42.196 38.460 0.004 0.000 1.220 52 Y HN 0.538 8.917 8.280 0.343 0.107 0.455 53 L N 2.052 123.284 121.223 0.016 0.000 2.529 53 L HA -0.278 3.974 4.340 -0.146 0.000 0.287 53 L C -0.333 176.580 176.870 0.071 0.000 1.241 53 L CA 2.125 56.924 54.840 -0.067 0.000 0.857 53 L CB 0.242 42.077 42.059 -0.374 0.000 1.113 53 L HN 0.431 8.623 8.230 -0.063 0.000 0.504 54 S N -2.292 113.286 115.700 -0.202 0.000 2.588 54 S HA 0.680 5.176 4.470 -0.320 -0.218 0.269 54 S C -1.622 172.532 174.600 -0.745 0.000 1.157 54 S CA -0.436 57.430 58.200 -0.557 0.000 0.824 54 S CB 3.576 66.171 63.200 -1.008 0.000 1.126 54 S HN 0.077 8.227 8.310 -0.266 0.000 0.464 55 I N -3.751 116.364 120.570 -0.758 0.000 2.775 55 I HA 0.405 4.480 4.170 -0.159 0.000 0.295 55 I C -2.034 174.164 176.117 0.135 0.000 1.287 55 I CA -1.631 59.518 61.300 -0.252 0.000 1.029 55 I CB 3.631 41.574 38.000 -0.096 0.000 1.282 55 I HN 0.105 7.750 8.210 -0.942 0.000 0.426 56 G N 3.529 112.556 108.800 0.378 0.000 2.564 56 G HA2 0.028 4.313 3.960 0.543 0.000 0.212 56 G HA3 0.028 4.207 3.960 0.365 0.000 0.212 56 G C -1.097 173.984 174.900 0.303 0.000 1.199 56 G CA 0.543 45.900 45.100 0.427 0.000 0.832 56 G HN 0.575 9.057 8.290 0.319 0.000 0.565 57 D N -5.862 114.670 120.400 0.219 0.000 2.995 57 D HA -0.052 4.674 4.640 0.143 0.000 0.303 57 D C -1.323 175.098 176.300 0.201 0.000 1.226 57 D CA -0.483 53.622 54.000 0.175 0.000 0.727 57 D CB 0.316 41.207 40.800 0.152 0.000 1.263 57 D HN -0.825 7.670 8.370 0.208 0.000 0.442 58 H N -0.797 118.309 119.070 0.059 0.000 1.455 58 H HA -0.529 4.058 4.556 0.052 0.000 0.090 58 H C -0.637 174.737 175.328 0.077 0.000 0.566 58 H CA 3.052 59.137 56.048 0.061 0.000 1.901 58 H CB -0.041 29.757 29.762 0.059 0.000 2.257 58 H HN 0.324 8.721 8.280 0.196 0.000 0.961 59 K N -2.199 118.258 120.400 0.095 0.000 3.506 59 K HA 0.160 4.509 4.320 0.049 0.000 0.166 59 K C -2.050 174.669 176.600 0.198 0.000 1.003 59 K CA -0.263 56.072 56.287 0.081 0.000 0.832 59 K CB 0.815 33.328 32.500 0.023 0.000 0.733 59 K HN -0.132 8.249 8.250 0.229 0.007 0.471 60 Q N -0.541 119.370 119.800 0.185 0.000 2.365 60 Q HA 0.354 4.820 4.340 0.209 0.000 0.269 60 Q C -2.648 173.480 176.000 0.213 0.000 1.061 60 Q CA -1.009 54.914 55.803 0.200 0.000 0.816 60 Q CB 3.201 32.046 28.738 0.179 0.000 1.325 60 Q HN -0.057 8.316 8.270 0.172 0.000 0.446 61 V N 3.161 123.207 119.914 0.220 0.000 2.823 61 V HA 0.263 4.457 4.120 0.124 0.000 0.312 61 V C -0.774 175.488 176.094 0.280 0.000 1.072 61 V CA -1.062 61.345 62.300 0.178 0.000 0.937 61 V CB 2.851 34.736 31.823 0.104 0.000 1.013 61 V HN 0.204 8.520 8.190 0.210 0.000 0.430 62 Y N 2.067 122.396 120.300 0.048 0.000 2.930 62 Y HA 0.192 4.780 4.550 0.062 0.000 0.336 62 Y C -3.109 172.829 175.900 0.062 0.000 1.416 62 Y CA -1.133 57.001 58.100 0.057 0.000 1.091 62 Y CB 1.221 39.716 38.460 0.060 0.000 1.631 62 Y HN 0.437 8.519 8.280 -0.172 0.095 0.436 63 L N -2.041 119.313 121.223 0.218 0.000 2.362 63 L HA 0.707 5.202 4.340 -0.018 -0.166 0.275 63 L C -0.929 176.108 176.870 0.279 0.000 0.998 63 L CA -0.787 54.131 54.840 0.130 0.000 0.820 63 L CB 2.352 44.520 42.059 0.181 0.000 1.270 63 L HN 0.048 8.593 8.230 0.524 0.000 0.415 64 S N 1.940 117.757 115.700 0.196 0.000 3.124 64 S HA 0.488 5.145 4.470 0.313 0.000 0.234 64 S C -1.163 173.632 174.600 0.326 0.000 1.045 64 S CA -1.811 56.549 58.200 0.268 0.000 1.200 64 S CB 2.152 65.465 63.200 0.188 0.000 1.186 64 S HN 0.734 9.107 8.310 0.105 0.000 0.617 65 H N -0.113 118.974 119.070 0.028 0.000 2.858 65 H HA 0.367 4.989 4.556 0.111 0.000 0.318 65 H C -1.431 173.480 175.328 -0.695 0.000 1.419 65 H CA -2.323 53.643 56.048 -0.138 0.000 1.373 65 H CB 3.781 33.371 29.762 -0.287 0.000 1.915 65 H HN 0.283 8.652 8.280 0.148 0.000 0.704 66 H N -1.071 117.427 119.070 -0.952 0.000 2.790 66 H HA -0.133 2.585 4.556 -3.063 0.000 0.358 66 H C -1.016 173.880 175.328 -0.719 0.000 1.103 66 H CA 0.954 56.087 56.048 -1.525 0.000 1.426 66 H CB 0.837 30.102 29.762 -0.828 0.000 1.424 66 H HN 0.033 7.812 8.280 -0.835 0.000 0.599 67 L N 1.375 122.289 121.223 -0.514 0.000 2.731 67 L HA 0.181 4.362 4.340 -0.264 0.000 0.256 67 L C -2.061 174.654 176.870 -0.258 0.000 0.947 67 L CA -0.648 54.000 54.840 -0.320 0.000 0.914 67 L CB 3.118 45.020 42.059 -0.261 0.000 1.470 67 L HN 0.231 8.094 8.230 -0.612 0.000 0.421 68 H N 1.242 120.305 119.070 -0.010 0.000 2.504 68 H HA 0.242 4.821 4.556 0.039 0.000 0.322 68 H C -0.274 175.024 175.328 -0.051 0.000 1.055 68 H CA -0.851 55.202 56.048 0.008 0.000 1.231 68 H CB 1.206 30.988 29.762 0.032 0.000 1.417 68 H HN 0.174 8.377 8.280 -0.129 0.000 0.472 69 G N 4.817 113.643 108.800 0.044 0.000 1.969 69 G HA2 -0.158 3.766 3.960 -0.061 0.000 0.055 69 G HA3 -0.158 3.749 3.960 -0.088 0.000 0.055 69 G C -2.630 172.195 174.900 -0.125 0.000 0.734 69 G CA -0.064 44.998 45.100 -0.063 0.000 1.109 69 G HN 0.303 8.634 8.290 0.070 0.000 0.348 70 D N 0.960 121.248 120.400 -0.186 0.000 2.742 70 D HA 0.057 4.611 4.640 -0.293 -0.089 0.262 70 D C -0.815 175.304 176.300 -0.301 0.000 1.240 70 D CA -0.215 53.622 54.000 -0.271 0.000 0.752 70 D CB 1.585 42.250 40.800 -0.226 0.000 1.290 70 D HN -0.429 7.835 8.370 -0.177 0.000 0.420 71 H N -0.646 117.988 119.070 -0.727 0.000 4.633 71 H HA -0.386 3.883 4.556 -0.479 0.000 0.089 71 H C -1.127 173.829 175.328 -0.619 0.000 0.609 71 H CA 2.729 58.444 56.048 -0.555 0.000 1.027 71 H CB -0.503 29.135 29.762 -0.207 0.000 0.426 71 H HN 0.259 7.946 8.280 -0.989 0.000 0.776 72 S N -2.097 113.338 115.700 -0.441 0.000 2.444 72 S HA 0.033 4.602 4.470 -0.097 -0.157 0.223 72 S C -0.231 174.356 174.600 -0.021 0.000 1.054 72 S CA 1.667 59.766 58.200 -0.168 0.000 0.947 72 S CB 0.778 63.928 63.200 -0.083 0.000 0.850 72 S HN -0.517 7.483 8.310 -0.335 0.109 0.527 73 L N -3.800 117.332 121.223 -0.153 0.000 2.448 73 L HA 0.121 4.654 4.340 0.322 0.000 0.258 73 L C -2.160 174.504 176.870 -0.344 0.000 1.104 73 L CA -0.191 54.658 54.840 0.015 0.000 0.800 73 L CB 1.711 43.760 42.059 -0.017 0.000 1.241 73 L HN -0.765 7.344 8.230 -0.201 0.000 0.472 74 F N -5.523 114.430 119.950 0.005 0.000 2.692 74 F HA 0.397 5.002 4.527 -0.011 -0.085 0.320 74 F C -1.543 174.293 175.800 0.060 0.000 1.123 74 F CA -0.999 57.000 58.000 -0.003 0.000 0.961 74 F CB 4.723 43.690 39.000 -0.055 0.000 1.383 74 F HN -0.128 8.318 8.300 0.243 0.000 0.483 75 H N 1.676 120.805 119.070 0.099 0.000 2.708 75 H HA 0.428 4.999 4.556 0.025 0.000 0.320 75 H C -2.226 173.099 175.328 -0.004 0.000 0.991 75 H CA -1.387 54.667 56.048 0.011 0.000 1.243 75 H CB 2.250 31.975 29.762 -0.062 0.000 1.446 75 H HN 0.365 8.816 8.280 0.284 0.000 0.502 76 L N 6.194 127.364 121.223 -0.088 0.000 2.370 76 L HA 0.886 5.300 4.340 -0.156 -0.168 0.266 76 L C -1.918 174.831 176.870 -0.202 0.000 1.002 76 L CA -1.399 53.356 54.840 -0.141 0.000 0.818 76 L CB 3.768 45.782 42.059 -0.075 0.000 1.325 76 L HN 0.197 8.435 8.230 0.013 0.000 0.418 77 E N 2.376 122.482 120.200 -0.156 0.000 2.390 77 E HA 0.230 4.424 4.350 -0.260 0.000 0.280 77 E C -1.836 174.778 176.600 0.024 0.000 0.992 77 E CA -1.996 54.303 56.400 -0.168 0.000 0.790 77 E CB 3.617 33.177 29.700 -0.234 0.000 1.248 77 E HN 0.560 8.863 8.360 -0.096 0.000 0.447 78 H N 1.896 121.001 119.070 0.059 0.000 2.654 78 H HA 0.114 4.842 4.556 0.146 -0.085 0.376 78 H C 0.360 175.797 175.328 0.182 0.000 1.503 78 H CA 0.873 56.993 56.048 0.120 0.000 1.464 78 H CB 0.692 30.514 29.762 0.099 0.000 1.565 78 H HN 0.261 8.381 8.280 -0.266 0.000 0.614 79 H N 0.417 119.615 119.070 0.212 0.000 2.888 79 H HA 0.112 4.750 4.556 0.137 0.000 0.280 79 H C -0.386 175.000 175.328 0.096 0.000 1.431 79 H CA -0.455 55.681 56.048 0.147 0.000 1.573 79 H CB 1.055 30.920 29.762 0.172 0.000 1.924 79 H HN 0.213 8.696 8.280 0.338 0.000 0.645 80 G N 7.710 116.647 108.800 0.228 0.000 5.359 80 G HA2 -0.521 3.491 3.960 0.086 0.000 0.333 80 G HA3 -0.521 3.452 3.960 0.020 0.000 0.333 80 G C -0.007 174.905 174.900 0.019 0.000 1.365 80 G CA 1.409 46.556 45.100 0.078 0.000 1.008 80 G HN 0.457 8.902 8.290 0.259 0.000 0.816 81 G N 1.102 109.886 108.800 -0.027 0.000 3.581 81 G HA2 0.277 4.214 3.960 -0.039 0.000 0.248 81 G HA3 0.277 4.205 3.960 -0.054 0.000 0.248 81 G C -1.118 173.768 174.900 -0.025 0.000 1.037 81 G CA -0.007 45.069 45.100 -0.039 0.000 0.902 81 G HN 0.248 8.461 8.290 -0.077 0.031 0.512 82 K N -1.475 118.927 120.400 0.003 0.000 2.270 82 K HA 0.572 4.974 4.320 0.087 -0.030 0.248 82 K C -2.547 174.178 176.600 0.210 0.000 1.076 82 K CA -2.658 53.678 56.287 0.082 0.000 0.957 82 K CB 2.863 35.380 32.500 0.030 0.000 1.400 82 K HN -0.297 7.835 8.250 -0.024 0.103 0.573 83 V N -1.857 118.230 119.914 0.289 0.000 3.206 83 V HA 0.520 4.975 4.120 0.354 -0.123 0.305 83 V C -2.158 174.117 176.094 0.301 0.000 1.257 83 V CA -2.630 59.864 62.300 0.323 0.000 1.057 83 V CB 4.030 36.059 31.823 0.343 0.000 1.075 83 V HN 0.634 8.994 8.190 0.284 0.000 0.443 84 S N 2.012 117.831 115.700 0.199 0.000 2.536 84 S HA 0.383 5.017 4.470 0.273 0.000 0.271 84 S C -1.889 172.728 174.600 0.028 0.000 1.134 84 S CA -0.275 58.043 58.200 0.197 0.000 0.897 84 S CB 3.073 66.418 63.200 0.242 0.000 1.094 84 S HN 0.274 8.677 8.310 0.156 0.000 0.473 85 I N 1.931 122.505 120.570 0.006 0.000 2.530 85 I HA 0.156 4.224 4.170 -0.171 0.000 0.297 85 I C -1.850 174.248 176.117 -0.032 0.000 1.011 85 I CA -0.816 60.395 61.300 -0.147 0.000 1.107 85 I CB 2.767 40.502 38.000 -0.440 0.000 1.285 85 I HN 0.620 8.909 8.210 0.131 0.000 0.436 86 K N 4.495 124.862 120.400 -0.055 0.000 2.525 86 K HA 0.586 4.872 4.320 -0.262 -0.123 0.254 86 K C -1.890 174.708 176.600 -0.003 0.000 0.934 86 K CA -1.451 54.682 56.287 -0.257 0.000 0.802 86 K CB 4.434 36.449 32.500 -0.809 0.000 1.295 86 K HN 0.432 8.604 8.250 0.021 0.090 0.433 87 G N 3.872 112.589 108.800 -0.139 0.000 3.122 87 G HA2 0.583 4.485 3.960 -0.352 0.000 0.180 87 G HA3 0.583 4.651 3.960 0.180 0.000 0.180 87 G C -1.481 173.075 174.900 -0.575 0.000 1.279 87 G CA -1.223 43.727 45.100 -0.249 0.000 0.987 87 G HN 0.085 8.222 8.290 -0.255 0.000 0.589 88 H N -0.753 118.038 119.070 -0.465 0.000 2.174 88 H HA -0.056 4.268 4.556 -0.386 0.000 0.336 88 H C 0.776 175.839 175.328 -0.441 0.000 1.810 88 H CA 1.080 56.860 56.048 -0.446 0.000 1.416 88 H CB 1.195 30.667 29.762 -0.483 0.000 1.688 88 H HN -0.173 8.120 8.280 0.081 0.036 0.576 89 H N -4.323 114.364 119.070 -0.640 0.000 2.806 89 H HA -0.335 3.984 4.556 -0.394 0.000 0.303 89 H C -1.150 174.122 175.328 -0.093 0.000 1.089 89 H CA 1.166 57.044 56.048 -0.283 0.000 1.165 89 H CB -1.916 27.873 29.762 0.045 0.000 1.350 89 H HN 0.469 7.342 8.280 -2.345 0.000 0.373 90 H N -5.298 113.607 119.070 -0.274 0.000 2.776 90 H HA -0.447 3.928 4.556 -0.302 0.000 0.300 90 H C -1.415 173.834 175.328 -0.131 0.000 1.161 90 H CA 1.379 57.302 56.048 -0.209 0.000 1.147 90 H CB -1.666 28.058 29.762 -0.063 0.000 1.366 90 H HN 0.118 8.137 8.280 -0.309 0.076 0.397 91 H N -5.734 113.291 119.070 -0.076 0.000 2.488 91 H HA 0.401 5.147 4.556 0.150 -0.100 0.347 91 H C -1.810 173.405 175.328 -0.188 0.000 1.174 91 H CA -1.782 54.279 56.048 0.021 0.000 1.307 91 H CB 1.191 31.035 29.762 0.137 0.000 1.517 91 H HN -0.118 7.562 8.280 -0.789 0.126 0.554 92 Y N -2.856 117.551 120.300 0.178 0.000 2.602 92 Y HA 0.501 5.264 4.550 0.097 -0.154 0.330 92 Y C 0.007 176.036 175.900 0.214 0.000 1.114 92 Y CA -1.410 56.770 58.100 0.134 0.000 1.182 92 Y CB 3.734 42.237 38.460 0.071 0.000 1.305 92 Y HN 0.757 9.231 8.280 0.515 0.115 0.502 93 I N -2.627 118.119 120.570 0.293 0.000 2.437 93 I HA 0.411 4.786 4.170 0.166 -0.106 0.298 93 I C -1.736 174.561 176.117 0.301 0.000 0.984 93 I CA -1.675 59.732 61.300 0.178 0.000 1.214 93 I CB 2.379 40.343 38.000 -0.059 0.000 1.365 93 I HN -0.262 8.099 8.210 0.252 0.000 0.469 94 S N 4.188 120.034 115.700 0.244 0.000 2.607 94 S HA 0.243 4.874 4.470 0.268 0.000 0.303 94 S C -1.462 173.281 174.600 0.238 0.000 1.086 94 S CA -1.923 56.415 58.200 0.231 0.000 0.995 94 S CB 2.190 65.450 63.200 0.100 0.000 1.084 94 S HN 0.479 8.796 8.310 0.149 0.082 0.507 95 A N 2.300 125.176 122.820 0.093 0.000 2.547 95 A HA 0.442 4.977 4.320 0.067 -0.174 0.279 95 A C -1.699 175.879 177.584 -0.010 0.000 1.088 95 A CA -0.448 51.622 52.037 0.056 0.000 0.796 95 A CB 2.402 21.451 19.000 0.081 0.000 1.308 95 A HN 0.063 8.213 8.150 0.000 0.000 0.415 96 D N 5.684 126.095 120.400 0.020 0.000 2.973 96 D HA 0.323 4.989 4.640 0.044 0.000 0.263 96 D C -0.235 176.171 176.300 0.177 0.000 1.266 96 D CA -2.555 51.481 54.000 0.060 0.000 0.975 96 D CB -1.564 39.254 40.800 0.031 0.000 1.032 96 D HN 0.007 8.367 8.370 -0.016 0.000 0.510 97 H N 1.376 120.496 119.070 0.083 0.000 1.452 97 H HA -0.542 4.143 4.556 0.214 0.000 0.090 97 H C -0.255 175.207 175.328 0.223 0.000 0.789 97 H CA 2.119 58.269 56.048 0.170 0.000 1.901 97 H CB -0.775 29.037 29.762 0.082 0.000 2.257 97 H HN -0.333 8.000 8.280 0.192 0.063 0.961 98 H N 2.123 121.066 119.070 -0.212 0.000 2.563 98 H HA -0.152 4.274 4.556 -0.216 0.000 0.272 98 H C 1.197 176.509 175.328 -0.026 0.000 1.005 98 H CA 1.313 57.245 56.048 -0.194 0.000 1.171 98 H CB -0.260 29.338 29.762 -0.272 0.000 1.351 98 H HN 0.205 8.310 8.280 -0.290 0.000 0.602 99 G N -1.111 107.713 108.800 0.040 0.000 2.650 99 G HA2 -0.198 3.811 3.960 0.083 0.000 0.214 99 G HA3 -0.198 3.919 3.960 0.088 -0.104 0.214 99 G C -1.467 173.501 174.900 0.113 0.000 1.136 99 G CA 0.140 45.282 45.100 0.068 0.000 0.789 99 G HN -0.012 8.120 8.290 0.110 0.225 0.536 100 H N -4.336 114.676 119.070 -0.097 0.000 3.227 100 H HA -0.312 4.176 4.556 -0.114 0.000 0.156 100 H C -2.659 172.681 175.328 0.019 0.000 1.043 100 H CA 0.049 56.051 56.048 -0.077 0.000 1.009 100 H CB -1.161 28.546 29.762 -0.090 0.000 1.910 100 H HN -0.679 7.484 8.280 -0.028 0.100 0.286 101 V N 1.160 120.868 119.914 -0.344 0.000 2.539 101 V HA 0.336 4.554 4.120 -0.117 -0.168 0.292 101 V C -0.606 175.237 176.094 -0.417 0.000 1.045 101 V CA -0.119 62.043 62.300 -0.230 0.000 0.945 101 V CB 0.744 32.593 31.823 0.043 0.000 0.993 101 V HN 0.163 8.387 8.190 0.057 0.000 0.464 102 S N 3.729 119.311 115.700 -0.197 0.000 3.497 102 S HA 0.214 4.661 4.470 -0.039 0.000 0.319 102 S C -2.126 172.473 174.600 -0.002 0.000 1.195 102 S CA -0.316 57.822 58.200 -0.103 0.000 1.118 102 S CB 2.061 65.163 63.200 -0.164 0.000 1.495 102 S HN 0.433 8.562 8.310 -0.085 0.130 0.655 103 T N -1.663 112.902 114.554 0.018 0.000 2.894 103 T HA 0.404 5.013 4.350 0.138 -0.176 0.309 103 T C -1.590 173.180 174.700 0.117 0.000 1.208 103 T CA -1.326 60.825 62.100 0.085 0.000 1.016 103 T CB 2.631 71.508 68.868 0.015 0.000 1.192 103 T HN 0.125 8.364 8.240 -0.001 0.000 0.491 104 K N 1.004 121.524 120.400 0.201 0.000 2.477 104 K HA 0.462 4.884 4.320 0.170 0.000 0.255 104 K C -0.681 176.106 176.600 0.311 0.000 0.952 104 K CA -1.734 54.679 56.287 0.211 0.000 0.826 104 K CB 4.190 36.795 32.500 0.175 0.000 1.331 104 K HN 0.077 8.479 8.250 0.253 0.000 0.437 105 E N 2.883 123.255 120.200 0.287 0.000 2.086 105 E HA -0.217 4.377 4.350 0.407 0.000 0.190 105 E C 0.637 177.424 176.600 0.311 0.000 0.975 105 E CA 1.798 58.402 56.400 0.341 0.000 0.813 105 E CB 0.057 29.923 29.700 0.276 0.000 0.768 105 E HN 0.363 8.862 8.360 0.232 0.000 0.457 106 H N -0.521 118.633 119.070 0.139 0.000 2.237 106 H HA -0.147 4.457 4.556 0.080 0.000 0.378 106 H C -1.671 173.649 175.328 -0.012 0.000 2.160 106 H CA 1.638 57.725 56.048 0.065 0.000 1.384 106 H CB 0.565 30.346 29.762 0.032 0.000 1.565 106 H HN -0.423 8.042 8.280 0.308 0.000 0.504 107 H N -1.262 117.431 119.070 -0.628 0.000 3.222 107 H HA 0.003 4.298 4.556 -0.435 0.000 0.315 107 H C -2.230 172.862 175.328 -0.394 0.000 1.116 107 H CA -0.269 55.459 56.048 -0.533 0.000 1.511 107 H CB 1.154 30.523 29.762 -0.654 0.000 2.059 107 H HN 0.005 7.374 8.280 -1.518 0.000 0.420 108 D N 5.123 125.230 120.400 -0.488 0.000 2.093 108 D HA 0.040 4.252 4.640 -0.714 0.000 0.067 108 D C -2.122 173.828 176.300 -0.582 0.000 1.444 108 D CA 0.488 54.129 54.000 -0.599 0.000 1.102 108 D CB 0.685 41.268 40.800 -0.360 0.000 2.831 108 D HN -0.020 8.176 8.370 -0.291 0.000 0.196 109 H N -2.373 116.653 119.070 -0.075 0.000 3.207 109 H HA 0.210 4.702 4.556 -0.107 0.000 0.237 109 H C 1.000 176.276 175.328 -0.086 0.000 0.959 109 H CA 0.249 56.245 56.048 -0.087 0.000 1.091 109 H CB 2.491 32.207 29.762 -0.076 0.000 1.447 109 H HN 0.161 8.322 8.280 -0.197 0.000 0.477 110 D N 0.149 120.578 120.400 0.049 0.000 2.182 110 D HA -0.214 4.427 4.640 0.001 0.000 0.201 110 D C 0.269 176.543 176.300 -0.044 0.000 0.986 110 D CA 3.011 57.016 54.000 0.007 0.000 0.847 110 D CB 0.249 41.066 40.800 0.028 0.000 0.942 110 D HN 0.348 8.745 8.370 0.045 0.000 0.467 111 T N -3.870 110.679 114.554 -0.008 0.000 3.741 111 T HA 0.104 4.439 4.350 -0.026 0.000 0.242 111 T C -1.946 172.843 174.700 0.148 0.000 1.042 111 T CA -1.048 61.087 62.100 0.058 0.000 1.278 111 T CB -0.553 68.418 68.868 0.170 0.000 0.994 111 T HN -0.581 7.641 8.240 0.013 0.026 0.594 112 T N 3.009 117.576 114.554 0.022 0.000 2.971 112 T HA 0.418 5.108 4.350 0.419 -0.089 0.304 112 T C -1.574 173.186 174.700 0.101 0.000 1.038 112 T CA -0.249 61.983 62.100 0.220 0.000 1.007 112 T CB 2.464 71.435 68.868 0.172 0.000 1.055 112 T HN -0.734 7.406 8.240 -0.168 0.000 0.451 113 F N 4.685 124.706 119.950 0.118 0.000 2.631 113 F HA 0.619 5.330 4.527 0.154 -0.091 0.350 113 F C -1.241 174.661 175.800 0.171 0.000 1.080 113 F CA -1.970 56.126 58.000 0.160 0.000 1.026 113 F CB 3.828 42.951 39.000 0.204 0.000 1.347 113 F HN 0.564 9.247 8.300 0.639 0.000 0.501 114 E N -2.507 117.929 120.200 0.394 0.000 2.259 114 E HA 0.347 4.822 4.350 0.209 0.000 0.257 114 E C -1.648 175.153 176.600 0.336 0.000 0.998 114 E CA -1.604 54.952 56.400 0.259 0.000 0.866 114 E CB 3.263 33.045 29.700 0.137 0.000 1.220 114 E HN 0.495 9.000 8.360 0.424 0.109 0.415 115 E N -0.205 120.111 120.200 0.195 0.000 2.155 115 E HA 0.339 4.760 4.350 0.118 0.000 0.264 115 E C -1.100 175.482 176.600 -0.031 0.000 0.886 115 E CA -0.946 55.520 56.400 0.110 0.000 0.752 115 E CB 0.938 30.715 29.700 0.129 0.000 1.133 115 E HN 0.307 8.739 8.360 0.120 0.000 0.414 116 I N 2.756 123.250 120.570 -0.126 0.000 2.530 116 I HA 0.513 4.604 4.170 -0.130 0.000 0.297 116 I C -1.919 174.064 176.117 -0.223 0.000 1.011 116 I CA -0.941 60.251 61.300 -0.181 0.000 1.107 116 I CB 3.027 40.870 38.000 -0.262 0.000 1.285 116 I HN -0.036 8.071 8.210 -0.172 0.000 0.436 117 I N 2.875 123.346 120.570 -0.165 0.000 4.317 117 I HA 0.295 4.371 4.170 -0.156 0.000 0.222 117 I C -0.855 175.200 176.117 -0.103 0.000 1.154 117 I CA -1.768 59.452 61.300 -0.134 0.000 1.457 117 I CB 1.890 39.833 38.000 -0.096 0.000 1.384 117 I HN -0.145 7.981 8.210 -0.141 0.000 0.453 118 I N 0.000 120.527 120.570 -0.071 0.000 2.984 118 I HA 0.000 4.153 4.170 -0.028 0.000 0.288 118 I CA 0.000 61.277 61.300 -0.038 0.000 1.566 118 I CB 0.000 37.979 38.000 -0.035 0.000 1.214 118 I HN 0.000 8.166 8.210 -0.073 0.000 0.494