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 1yka_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSTTIEKIQR QIAENPILLY MKGSPKLPSC GFSAQAVQAL AACGERFAYV DATA SEQUENCE DILQNPDIRA ELPKYANWPT FPQLWVDGEL VGGCDIVIEM YQRGELQQLI DATA SEQUENCE KETAAKYKSE EPDAE 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 4.476 4.480 -0.007 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 2 S N 2.891 118.587 115.700 -0.007 0.000 2.515 2 S HA 0.001 4.478 4.470 0.011 0.000 0.285 2 S C 0.338 174.938 174.600 0.001 0.000 1.265 2 S CA 0.302 58.505 58.200 0.005 0.000 1.079 2 S CB 0.378 63.587 63.200 0.016 0.000 0.877 2 S HN -0.072 8.230 8.310 -0.013 0.000 0.493 3 T N 6.697 121.255 114.554 0.008 0.000 3.953 3 T HA -0.098 4.251 4.350 -0.002 0.000 0.236 3 T C -0.291 174.415 174.700 0.011 0.000 0.861 3 T CA 0.079 62.182 62.100 0.005 0.000 0.909 3 T CB -1.547 67.325 68.868 0.007 0.000 1.240 3 T HN 0.512 8.759 8.240 0.011 0.000 0.683 4 T N -0.087 114.474 114.554 0.012 0.000 3.786 4 T HA -0.011 4.347 4.350 0.014 0.000 0.312 4 T C 0.132 174.845 174.700 0.021 0.000 0.902 4 T CA 2.072 64.186 62.100 0.023 0.000 1.133 4 T CB 0.509 69.404 68.868 0.044 0.000 1.109 4 T HN 0.013 8.139 8.240 0.004 0.117 0.521 5 I N 3.408 123.990 120.570 0.020 0.000 2.208 5 I HA -0.571 3.627 4.170 0.047 0.000 0.245 5 I C 0.823 176.874 176.117 -0.110 0.000 1.097 5 I CA 4.943 66.231 61.300 -0.021 0.000 1.363 5 I CB -0.089 37.883 38.000 -0.047 0.000 1.051 5 I HN 0.335 8.561 8.210 0.027 0.000 0.413 6 E N -0.766 119.382 120.200 -0.087 0.000 2.085 6 E HA -0.493 3.779 4.350 -0.130 0.000 0.194 6 E C 2.186 178.745 176.600 -0.069 0.000 0.994 6 E CA 4.054 60.400 56.400 -0.090 0.000 0.801 6 E CB -0.568 29.097 29.700 -0.058 0.000 0.743 6 E HN -0.527 7.791 8.360 -0.057 0.008 0.453 7 K N -0.941 119.434 120.400 -0.042 0.000 2.025 7 K HA -0.228 4.073 4.320 -0.032 0.000 0.207 7 K C 2.502 179.084 176.600 -0.030 0.000 1.049 7 K CA 2.538 58.807 56.287 -0.030 0.000 0.933 7 K CB -0.666 31.824 32.500 -0.016 0.000 0.714 7 K HN -0.733 7.420 8.250 -0.032 0.078 0.438 8 I N 0.818 121.379 120.570 -0.015 0.000 2.208 8 I HA -0.606 3.578 4.170 0.023 0.000 0.245 8 I C 1.877 177.971 176.117 -0.037 0.000 1.097 8 I CA 4.556 65.864 61.300 0.013 0.000 1.363 8 I CB -0.290 37.766 38.000 0.094 0.000 1.051 8 I HN 0.469 8.498 8.210 -0.008 0.176 0.413 9 Q N -0.713 119.024 119.800 -0.104 0.000 2.084 9 Q HA -0.349 3.919 4.340 -0.120 0.000 0.202 9 Q C 2.786 178.740 176.000 -0.077 0.000 0.978 9 Q CA 3.322 59.042 55.803 -0.139 0.000 0.844 9 Q CB -0.197 28.389 28.738 -0.254 0.000 0.898 9 Q HN 0.608 8.685 8.270 -0.132 0.114 0.426 10 R N -1.476 118.987 120.500 -0.061 0.000 2.096 10 R HA -0.283 4.043 4.340 -0.024 0.000 0.235 10 R C 2.783 179.064 176.300 -0.032 0.000 1.127 10 R CA 2.453 58.532 56.100 -0.035 0.000 0.968 10 R CB -0.796 29.486 30.300 -0.031 0.000 0.861 10 R HN -0.537 7.614 8.270 -0.070 0.078 0.440 11 Q N -0.295 119.480 119.800 -0.041 0.000 2.049 11 Q HA -0.205 4.259 4.340 -0.045 -0.151 0.198 11 Q C 2.623 178.589 176.000 -0.057 0.000 0.971 11 Q CA 3.038 58.814 55.803 -0.045 0.000 0.833 11 Q CB 0.154 28.868 28.738 -0.040 0.000 0.896 11 Q HN -0.239 7.884 8.270 -0.042 0.122 0.434 12 I N -0.243 120.277 120.570 -0.084 0.000 2.226 12 I HA -0.482 3.626 4.170 -0.104 0.000 0.245 12 I C 1.857 177.942 176.117 -0.054 0.000 1.100 12 I CA 3.105 64.321 61.300 -0.140 0.000 1.374 12 I CB -0.237 37.505 38.000 -0.431 0.000 1.057 12 I HN 0.444 8.492 8.210 -0.087 0.110 0.413 13 A N -1.785 121.026 122.820 -0.016 0.000 1.902 13 A HA -0.267 4.113 4.320 0.100 0.000 0.217 13 A C 1.083 178.694 177.584 0.046 0.000 1.181 13 A CA 2.546 54.614 52.037 0.052 0.000 0.623 13 A CB -0.190 18.845 19.000 0.057 0.000 0.818 13 A HN -0.117 8.011 8.150 -0.037 0.000 0.443 14 E N -2.588 117.613 120.200 0.002 0.000 2.106 14 E HA -0.244 4.140 4.350 0.055 0.000 0.192 14 E C 0.868 177.404 176.600 -0.107 0.000 0.984 14 E CA 1.507 57.903 56.400 -0.006 0.000 0.806 14 E CB 0.188 29.881 29.700 -0.012 0.000 0.750 14 E HN -0.593 7.760 8.360 -0.011 0.000 0.458 15 N N 1.535 120.154 118.700 -0.135 0.000 2.470 15 N HA 0.116 4.736 4.740 -0.201 0.000 0.268 15 N C -1.428 173.850 175.510 -0.387 0.000 1.136 15 N CA -1.102 51.828 53.050 -0.199 0.000 0.961 15 N CB 0.125 38.545 38.487 -0.110 0.000 1.067 15 N HN -0.603 7.723 8.380 -0.089 0.000 0.468 16 P HA -0.091 2.826 4.420 -2.506 0.000 0.216 16 P C -1.580 175.523 177.300 -0.329 0.000 1.153 16 P CA 1.653 64.118 63.100 -1.059 0.000 0.848 16 P CB 0.534 31.870 31.700 -0.606 0.000 0.787 17 I N -5.842 114.663 120.570 -0.109 0.000 2.500 17 I HA 0.304 4.519 4.170 0.076 0.000 0.286 17 I C -1.734 174.450 176.117 0.112 0.000 1.063 17 I CA -2.384 58.951 61.300 0.058 0.000 1.062 17 I CB 1.945 40.025 38.000 0.134 0.000 1.223 17 I HN -0.674 7.462 8.210 -0.124 0.000 0.435 18 L N 8.584 129.903 121.223 0.159 0.000 2.408 18 L HA 0.840 5.498 4.340 0.167 -0.217 0.268 18 L C -2.765 174.274 176.870 0.281 0.000 0.986 18 L CA -1.467 53.494 54.840 0.202 0.000 0.820 18 L CB 4.913 47.085 42.059 0.189 0.000 1.303 18 L HN 1.014 9.352 8.230 0.180 0.000 0.411 19 L N 4.885 126.259 121.223 0.252 0.000 2.439 19 L HA 0.584 5.091 4.340 0.278 0.000 0.270 19 L C -2.817 174.214 176.870 0.267 0.000 0.972 19 L CA -0.835 54.138 54.840 0.222 0.000 0.836 19 L CB 3.580 45.594 42.059 -0.075 0.000 1.255 19 L HN 0.586 8.846 8.230 0.207 0.094 0.404 20 Y N 7.479 127.856 120.300 0.128 0.000 2.367 20 Y HA 0.540 5.250 4.550 -0.035 -0.181 0.342 20 Y C -0.445 175.446 175.900 -0.015 0.000 0.979 20 Y CA -0.949 57.145 58.100 -0.011 0.000 1.161 20 Y CB 0.524 38.896 38.460 -0.147 0.000 1.155 20 Y HN 0.724 9.360 8.280 0.593 0.000 0.503 21 M N 0.318 119.943 119.600 0.041 0.000 3.372 21 M HA 0.648 5.181 4.480 0.088 0.000 0.292 21 M C -2.298 174.004 176.300 0.004 0.000 1.391 21 M CA -1.401 53.921 55.300 0.035 0.000 0.786 21 M CB 4.189 36.785 32.600 -0.006 0.000 1.798 21 M HN 0.651 8.943 8.290 0.003 0.000 0.442 22 K N 0.598 121.004 120.400 0.010 0.000 2.253 22 K HA 0.215 4.545 4.320 0.016 0.000 0.277 22 K C -0.323 176.278 176.600 0.001 0.000 1.053 22 K CA -1.170 55.127 56.287 0.016 0.000 0.892 22 K CB 1.491 34.012 32.500 0.035 0.000 1.102 22 K HN 0.160 8.417 8.250 0.011 0.000 0.469 23 G N 5.552 114.386 108.800 0.057 0.000 3.714 23 G HA2 0.175 4.040 3.960 0.018 0.000 0.276 23 G HA3 0.175 4.281 3.960 0.242 0.000 0.276 23 G C -0.542 174.390 174.900 0.054 0.000 1.058 23 G CA -0.758 44.402 45.100 0.101 0.000 1.700 23 G HN 0.384 8.710 8.290 0.061 0.000 0.605 24 S N 3.936 119.645 115.700 0.016 0.000 2.548 24 S HA 0.154 4.634 4.470 0.017 0.000 0.277 24 S C -0.765 173.841 174.600 0.009 0.000 1.315 24 S CA -1.082 57.124 58.200 0.011 0.000 1.050 24 S CB 0.585 63.786 63.200 0.002 0.000 0.918 24 S HN -0.630 7.630 8.310 -0.005 0.047 0.497 25 P HA -0.221 4.208 4.420 0.016 0.000 0.216 25 P C 0.278 177.578 177.300 -0.000 0.000 1.153 25 P CA 2.000 65.105 63.100 0.009 0.000 0.858 25 P CB 0.355 32.058 31.700 0.006 0.000 0.789 26 K N -3.622 116.775 120.400 -0.004 0.000 2.097 26 K HA -0.159 4.156 4.320 -0.009 0.000 0.206 26 K C -0.223 176.366 176.600 -0.017 0.000 1.049 26 K CA 1.529 57.810 56.287 -0.010 0.000 0.933 26 K CB -0.357 32.137 32.500 -0.010 0.000 0.717 26 K HN -0.099 8.140 8.250 -0.002 0.010 0.442 27 L N -1.025 120.185 121.223 -0.022 0.000 2.596 27 L HA 0.384 4.699 4.340 -0.042 0.000 0.265 27 L C -2.928 173.908 176.870 -0.055 0.000 0.962 27 L CA -2.783 52.034 54.840 -0.038 0.000 0.891 27 L CB 3.462 45.498 42.059 -0.037 0.000 1.248 27 L HN -0.970 7.127 8.230 -0.016 0.124 0.410 28 P HA 0.117 4.549 4.420 -0.090 -0.067 0.271 28 P C -1.583 175.554 177.300 -0.272 0.000 1.535 28 P CA 0.078 63.074 63.100 -0.174 0.000 0.820 28 P CB -1.241 30.316 31.700 -0.239 0.000 1.606 29 S N -3.203 112.411 115.700 -0.144 0.000 2.530 29 S HA 0.060 4.527 4.470 -0.117 -0.067 0.203 29 S C -0.213 174.359 174.600 -0.046 0.000 0.787 29 S CA 0.020 58.153 58.200 -0.111 0.000 1.015 29 S CB 0.898 64.027 63.200 -0.118 0.000 1.687 29 S HN -0.376 7.738 8.310 -0.096 0.138 0.484 30 C N 5.536 124.819 119.300 -0.029 0.000 3.329 30 C HA -0.059 4.384 4.460 -0.028 0.000 0.537 30 C C -0.683 174.317 174.990 0.015 0.000 1.034 30 C CA 0.221 59.231 59.018 -0.013 0.000 1.086 30 C CB -2.692 25.045 27.740 -0.005 0.000 1.392 30 C HN -0.144 8.066 8.230 -0.034 0.000 0.612 31 G N 0.525 109.334 108.800 0.016 0.000 2.635 31 G HA2 0.100 4.081 3.960 0.035 0.000 0.194 31 G HA3 0.100 4.159 3.960 0.166 0.000 0.194 31 G C 0.096 175.008 174.900 0.020 0.000 1.198 31 G CA 0.139 45.281 45.100 0.070 0.000 0.972 31 G HN -0.308 7.918 8.290 -0.008 0.060 0.520 32 F N 0.430 120.404 119.950 0.039 0.000 2.293 32 F HA 0.012 4.554 4.527 0.024 0.000 0.297 32 F C 1.439 177.246 175.800 0.012 0.000 1.089 32 F CA 2.406 60.426 58.000 0.033 0.000 1.377 32 F CB -0.061 38.974 39.000 0.058 0.000 1.051 32 F HN 0.205 8.843 8.300 0.562 0.000 0.511 33 S N -1.010 114.808 115.700 0.196 0.000 2.441 33 S HA -0.360 4.153 4.470 0.073 0.000 0.242 33 S C 1.398 176.005 174.600 0.011 0.000 1.018 33 S CA 2.867 61.114 58.200 0.078 0.000 0.988 33 S CB -1.215 62.017 63.200 0.052 0.000 0.778 33 S HN 0.232 8.687 8.310 0.242 0.000 0.498 34 A N 2.241 125.061 122.820 0.000 0.000 1.927 34 A HA -0.385 3.908 4.320 -0.045 0.000 0.220 34 A C 1.947 179.507 177.584 -0.040 0.000 1.185 34 A CA 3.155 55.171 52.037 -0.036 0.000 0.639 34 A CB -0.731 18.237 19.000 -0.053 0.000 0.820 34 A HN -0.596 7.504 8.150 0.019 0.061 0.451 35 Q N -3.075 116.709 119.800 -0.028 0.000 2.212 35 Q HA -0.197 4.111 4.340 -0.054 0.000 0.199 35 Q C 1.902 177.856 176.000 -0.078 0.000 0.950 35 Q CA 2.400 58.178 55.803 -0.042 0.000 0.863 35 Q CB -0.485 28.244 28.738 -0.015 0.000 0.944 35 Q HN -0.423 7.838 8.270 -0.004 0.007 0.465 36 A N 1.267 124.053 122.820 -0.057 0.000 1.898 36 A HA -0.238 4.010 4.320 -0.121 0.000 0.216 36 A C 1.937 179.430 177.584 -0.151 0.000 1.181 36 A CA 2.745 54.723 52.037 -0.099 0.000 0.620 36 A CB -0.554 18.411 19.000 -0.058 0.000 0.819 36 A HN -0.785 7.279 8.150 -0.014 0.078 0.442 37 V N -0.960 118.885 119.914 -0.114 0.000 2.380 37 V HA -0.532 3.463 4.120 -0.207 0.000 0.251 37 V C 1.383 177.455 176.094 -0.037 0.000 1.063 37 V CA 4.001 66.247 62.300 -0.090 0.000 1.055 37 V CB 0.083 31.898 31.823 -0.012 0.000 0.657 37 V HN 0.611 8.641 8.190 -0.080 0.112 0.455 38 Q N -1.860 117.890 119.800 -0.083 0.000 2.050 38 Q HA -0.384 3.940 4.340 -0.027 0.000 0.202 38 Q C 2.349 178.220 176.000 -0.215 0.000 0.980 38 Q CA 2.702 58.444 55.803 -0.100 0.000 0.840 38 Q CB -1.141 27.526 28.738 -0.119 0.000 0.898 38 Q HN -0.290 7.907 8.270 -0.094 0.016 0.424 39 A N 0.170 122.736 122.820 -0.423 0.000 1.902 39 A HA -0.291 3.125 4.320 -1.507 0.000 0.217 39 A C 1.903 179.308 177.584 -0.298 0.000 1.181 39 A CA 3.059 54.585 52.037 -0.852 0.000 0.623 39 A CB -0.752 17.706 19.000 -0.903 0.000 0.818 39 A HN -0.663 7.196 8.150 -0.349 0.081 0.443 40 L N -1.065 120.057 121.223 -0.168 0.000 1.976 40 L HA -0.448 3.872 4.340 -0.034 0.000 0.209 40 L C 1.565 178.502 176.870 0.112 0.000 1.071 40 L CA 3.131 57.924 54.840 -0.079 0.000 0.746 40 L CB -0.066 41.773 42.059 -0.368 0.000 0.890 40 L HN -0.044 8.056 8.230 -0.217 0.000 0.432 41 A N -2.925 120.037 122.820 0.237 0.000 1.972 41 A HA -0.227 4.318 4.320 0.376 0.000 0.219 41 A C 1.420 179.099 177.584 0.160 0.000 1.169 41 A CA 2.408 54.622 52.037 0.295 0.000 0.635 41 A CB -0.485 18.685 19.000 0.283 0.000 0.810 41 A HN -0.454 7.818 8.150 0.203 0.000 0.446 42 A N -2.304 120.584 122.820 0.114 0.000 1.872 42 A HA -0.183 4.215 4.320 0.130 0.000 0.214 42 A C 1.167 178.886 177.584 0.225 0.000 1.187 42 A CA 2.370 54.502 52.037 0.159 0.000 0.614 42 A CB -0.438 18.665 19.000 0.172 0.000 0.826 42 A HN -0.397 7.656 8.150 0.050 0.127 0.442 43 C N -1.186 118.281 119.300 0.280 0.000 2.473 43 C HA -0.190 4.399 4.460 0.214 0.000 0.279 43 C C 0.751 175.831 174.990 0.150 0.000 1.250 43 C CA 3.161 62.322 59.018 0.239 0.000 1.713 43 C CB 0.350 28.259 27.740 0.282 0.000 2.066 43 C HN 0.118 8.392 8.230 0.260 0.113 0.474 44 G N -4.289 104.600 108.800 0.149 0.000 2.849 44 G HA2 0.164 4.189 3.960 0.109 0.000 0.174 44 G HA3 0.164 4.205 3.960 0.136 0.000 0.174 44 G C -1.824 173.155 174.900 0.132 0.000 1.370 44 G CA -0.768 44.410 45.100 0.131 0.000 1.040 44 G HN -0.160 8.227 8.290 0.163 0.000 0.582 45 E N -0.749 119.530 120.200 0.132 0.000 3.362 45 E HA 0.216 4.619 4.350 0.089 0.000 0.253 45 E C 0.814 177.495 176.600 0.134 0.000 0.962 45 E CA -0.882 55.583 56.400 0.108 0.000 1.399 45 E CB 1.899 31.646 29.700 0.079 0.000 1.668 45 E HN -0.279 8.323 8.360 0.137 -0.160 0.563 46 R N -1.133 119.398 120.500 0.052 0.000 2.694 46 R HA 0.010 4.250 4.340 -0.166 0.000 0.268 46 R C -0.571 175.768 176.300 0.064 0.000 1.061 46 R CA 0.158 56.227 56.100 -0.052 0.000 1.133 46 R CB 0.211 30.450 30.300 -0.102 0.000 1.020 46 R HN 0.142 8.434 8.270 0.037 0.000 0.475 47 F N -5.374 114.599 119.950 0.038 0.000 2.645 47 F HA 0.280 4.822 4.527 0.024 0.000 0.310 47 F C -2.016 173.811 175.800 0.044 0.000 1.102 47 F CA -2.063 55.962 58.000 0.040 0.000 0.952 47 F CB 2.381 41.416 39.000 0.057 0.000 1.326 47 F HN -0.408 7.500 8.300 -0.654 0.000 0.456 48 A N 1.064 124.074 122.820 0.317 0.000 2.303 48 A HA 0.441 4.802 4.320 0.069 0.000 0.317 48 A C -2.503 175.270 177.584 0.315 0.000 1.149 48 A CA -1.293 50.844 52.037 0.167 0.000 0.822 48 A CB 1.945 20.944 19.000 -0.002 0.000 1.131 48 A HN 0.435 8.661 8.150 0.301 0.105 0.493 49 Y N -1.367 118.989 120.300 0.093 0.000 2.524 49 Y HA 0.838 5.581 4.550 0.008 -0.188 0.347 49 Y C -2.054 173.722 175.900 -0.206 0.000 1.005 49 Y CA -2.758 55.355 58.100 0.022 0.000 1.025 49 Y CB 2.925 41.496 38.460 0.186 0.000 1.275 49 Y HN -0.130 8.050 8.280 -0.168 0.000 0.460 50 V N 3.041 122.771 119.914 -0.307 0.000 2.540 50 V HA 0.236 4.030 4.120 -0.543 0.000 0.302 50 V C -1.294 174.628 176.094 -0.286 0.000 1.035 50 V CA -2.200 59.756 62.300 -0.575 0.000 0.873 50 V CB 3.317 34.397 31.823 -1.238 0.000 0.992 50 V HN 1.086 9.019 8.190 -0.233 0.117 0.428 51 D N 6.227 126.543 120.400 -0.139 0.000 2.390 51 D HA 0.453 5.408 4.640 0.017 -0.305 0.249 51 D C -0.358 175.850 176.300 -0.153 0.000 1.144 51 D CA 0.217 54.188 54.000 -0.048 0.000 0.880 51 D CB 0.249 41.064 40.800 0.025 0.000 1.182 51 D HN 0.190 8.437 8.370 -0.205 0.000 0.451 52 I N -3.734 116.744 120.570 -0.153 0.000 5.139 52 I HA 0.203 4.303 4.170 -0.116 0.000 0.334 52 I C 0.018 176.117 176.117 -0.029 0.000 1.217 52 I CA -0.447 60.740 61.300 -0.188 0.000 1.448 52 I CB 1.016 38.647 38.000 -0.616 0.000 1.538 52 I HN 0.476 8.524 8.210 -0.104 0.099 0.527 53 L N -1.254 119.982 121.223 0.021 0.000 2.450 53 L HA -0.257 4.178 4.340 0.158 0.000 0.224 53 L C 1.499 178.413 176.870 0.072 0.000 1.149 53 L CA 1.286 56.188 54.840 0.103 0.000 0.816 53 L CB -1.324 40.812 42.059 0.127 0.000 0.932 53 L HN -0.668 7.554 8.230 -0.014 0.000 0.449 54 Q N -1.723 118.100 119.800 0.039 0.000 2.287 54 Q HA -0.126 4.238 4.340 0.040 0.000 0.201 54 Q C -0.340 175.678 176.000 0.031 0.000 0.946 54 Q CA 0.963 56.786 55.803 0.032 0.000 0.868 54 Q CB 0.962 29.713 28.738 0.021 0.000 0.967 54 Q HN -0.039 8.249 8.270 0.016 -0.009 0.516 55 N N 1.007 119.719 118.700 0.020 0.000 2.420 55 N HA 0.196 4.950 4.740 0.023 0.000 0.262 55 N C -1.025 174.517 175.510 0.054 0.000 1.144 55 N CA -0.625 52.441 53.050 0.025 0.000 0.952 55 N CB 0.067 38.559 38.487 0.007 0.000 1.081 55 N HN -0.024 8.357 8.380 0.003 0.000 0.480 56 P HA -0.202 4.264 4.420 0.078 0.000 0.215 56 P C 1.041 178.390 177.300 0.081 0.000 1.157 56 P CA 2.722 65.862 63.100 0.068 0.000 0.868 56 P CB 0.408 32.139 31.700 0.051 0.000 0.788 57 D N -3.029 117.413 120.400 0.070 0.000 2.084 57 D HA -0.267 4.418 4.640 0.075 0.000 0.196 57 D C 2.339 178.704 176.300 0.109 0.000 0.985 57 D CA 3.521 57.567 54.000 0.077 0.000 0.826 57 D CB -0.749 40.086 40.800 0.058 0.000 0.978 57 D HN 0.019 8.422 8.370 0.055 0.000 0.456 58 I N -1.537 119.098 120.570 0.109 0.000 2.286 58 I HA -0.446 3.822 4.170 0.163 0.000 0.248 58 I C 1.837 178.107 176.117 0.255 0.000 1.115 58 I CA 2.670 64.061 61.300 0.152 0.000 1.392 58 I CB -0.291 37.767 38.000 0.096 0.000 1.065 58 I HN -0.363 7.894 8.210 0.079 0.000 0.418 59 R N -1.049 119.588 120.500 0.227 0.000 2.127 59 R HA -0.388 4.273 4.340 0.535 0.000 0.238 59 R C 0.976 177.482 176.300 0.343 0.000 1.134 59 R CA 3.279 59.590 56.100 0.352 0.000 0.975 59 R CB 0.027 30.461 30.300 0.223 0.000 0.865 59 R HN -0.203 8.139 8.270 0.150 0.018 0.447 60 A N -2.720 120.230 122.820 0.217 0.000 1.887 60 A HA 0.048 4.450 4.320 0.138 0.000 0.210 60 A C 2.374 180.041 177.584 0.138 0.000 1.221 60 A CA 1.845 53.972 52.037 0.150 0.000 0.635 60 A CB 0.239 19.303 19.000 0.108 0.000 0.881 60 A HN -0.667 7.464 8.150 0.185 0.131 0.456 61 E N -1.348 118.943 120.200 0.153 0.000 2.033 61 E HA -0.248 4.170 4.350 0.113 0.000 0.189 61 E C 2.652 179.364 176.600 0.187 0.000 0.979 61 E CA 2.631 59.117 56.400 0.142 0.000 0.802 61 E CB 0.207 29.983 29.700 0.127 0.000 0.763 61 E HN -0.671 7.782 8.360 0.155 0.000 0.449 62 L N 0.108 121.482 121.223 0.251 0.000 2.042 62 L HA -0.149 4.480 4.340 0.482 0.000 0.210 62 L C -1.416 175.524 176.870 0.117 0.000 1.076 62 L CA 4.597 59.638 54.840 0.335 0.000 0.749 62 L CB -2.284 40.000 42.059 0.375 0.000 0.893 62 L HN -0.563 7.816 8.230 0.248 0.000 0.432 63 P HA -0.283 3.700 4.420 -0.728 0.000 0.215 63 P C 1.700 178.884 177.300 -0.194 0.000 1.153 63 P CA 2.922 65.746 63.100 -0.461 0.000 0.853 63 P CB -0.916 30.368 31.700 -0.694 0.000 0.788 64 K N -4.475 115.899 120.400 -0.042 0.000 2.147 64 K HA -0.283 4.119 4.320 -0.010 -0.088 0.205 64 K C 2.224 178.873 176.600 0.082 0.000 1.049 64 K CA 2.807 59.105 56.287 0.019 0.000 0.936 64 K CB -0.628 31.901 32.500 0.048 0.000 0.722 64 K HN 0.250 8.489 8.250 -0.003 0.009 0.446 65 Y N -2.338 117.995 120.300 0.055 0.000 2.181 65 Y HA -0.289 4.297 4.550 0.059 0.000 0.288 65 Y C -0.128 175.841 175.900 0.115 0.000 1.146 65 Y CA 1.992 60.138 58.100 0.077 0.000 1.164 65 Y CB -0.801 37.705 38.460 0.076 0.000 0.982 65 Y HN -0.725 7.534 8.280 0.187 0.133 0.515 66 A N -0.505 122.100 122.820 -0.358 0.000 1.843 66 A HA -0.158 4.105 4.320 -0.095 0.000 0.213 66 A C 0.257 177.825 177.584 -0.026 0.000 1.202 66 A CA 1.719 53.612 52.037 -0.241 0.000 0.607 66 A CB 0.868 19.671 19.000 -0.328 0.000 0.847 66 A HN -0.384 7.379 8.150 -0.503 0.085 0.445 67 N N -6.542 112.183 118.700 0.041 0.000 2.467 67 N HA -0.019 4.733 4.740 0.020 0.000 0.316 67 N C -0.553 174.990 175.510 0.056 0.000 0.649 67 N CA 0.391 53.494 53.050 0.088 0.000 0.731 67 N CB 1.077 39.650 38.487 0.144 0.000 2.323 67 N HN -0.016 8.348 8.380 -0.026 0.000 1.339 68 W N 2.566 123.699 121.300 -0.278 0.000 2.209 68 W HA 0.063 4.587 4.660 -0.226 0.000 0.344 68 W C -1.164 175.192 176.519 -0.272 0.000 1.285 68 W CA 0.039 57.212 57.345 -0.288 0.000 1.267 68 W CB -0.422 28.810 29.460 -0.380 0.000 1.167 68 W HN -0.560 8.081 8.180 0.768 0.000 0.574 69 P HA -0.250 4.146 4.420 -0.041 0.000 0.217 69 P C -1.069 176.207 177.300 -0.040 0.000 1.150 69 P CA 2.498 65.571 63.100 -0.044 0.000 0.832 69 P CB 0.245 31.916 31.700 -0.050 0.000 0.787 70 T N -8.714 105.811 114.554 -0.048 0.000 2.478 70 T HA 0.213 4.640 4.350 -0.108 -0.142 0.192 70 T C -1.838 172.643 174.700 -0.365 0.000 0.724 70 T CA -2.156 59.904 62.100 -0.065 0.000 1.389 70 T CB 1.365 70.333 68.868 0.166 0.000 1.952 70 T HN -0.694 7.540 8.240 0.011 0.014 0.437 71 F N -2.606 117.410 119.950 0.110 0.000 2.849 71 F HA 0.283 4.766 4.527 -0.074 0.000 0.341 71 F C -1.725 174.106 175.800 0.052 0.000 1.185 71 F CA -2.069 55.954 58.000 0.039 0.000 1.007 71 F CB 0.428 39.477 39.000 0.083 0.000 1.454 71 F HN -0.381 8.144 8.300 0.375 0.000 0.518 72 P HA 0.156 4.981 4.420 0.388 -0.173 0.272 72 P C -1.943 175.319 177.300 -0.063 0.000 1.230 72 P CA -0.424 62.804 63.100 0.213 0.000 0.788 72 P CB 0.777 32.555 31.700 0.129 0.000 0.949 73 Q N -1.662 118.163 119.800 0.042 0.000 2.284 73 Q HA 0.275 4.321 4.340 -0.708 -0.131 0.269 73 Q C -1.903 174.043 176.000 -0.090 0.000 1.026 73 Q CA -1.222 54.366 55.803 -0.359 0.000 0.831 73 Q CB 4.003 32.405 28.738 -0.560 0.000 1.322 73 Q HN -0.033 8.424 8.270 0.312 0.000 0.419 74 L N 3.725 124.768 121.223 -0.301 0.000 2.307 74 L HA 0.312 4.697 4.340 0.074 0.000 0.282 74 L C -1.881 174.832 176.870 -0.262 0.000 1.051 74 L CA -0.345 54.414 54.840 -0.133 0.000 0.804 74 L CB 1.941 43.900 42.059 -0.167 0.000 1.197 74 L HN 0.477 8.356 8.230 -0.481 0.062 0.431 75 W N 4.911 126.182 121.300 -0.048 0.000 2.683 75 W HA 0.575 5.418 4.660 -0.056 -0.216 0.329 75 W C -1.399 175.123 176.519 0.005 0.000 1.037 75 W CA -1.719 55.611 57.345 -0.025 0.000 1.232 75 W CB 2.730 32.199 29.460 0.015 0.000 1.390 75 W HN 1.185 9.465 8.180 0.341 0.105 0.465 76 V N 2.619 122.648 119.914 0.191 0.000 2.384 76 V HA 0.119 4.330 4.120 0.152 0.000 0.287 76 V C 0.020 176.239 176.094 0.210 0.000 1.020 76 V CA -0.429 61.967 62.300 0.160 0.000 0.850 76 V CB 1.184 33.065 31.823 0.097 0.000 0.987 76 V HN 0.994 9.162 8.190 0.132 0.102 0.436 77 D N 8.269 128.806 120.400 0.227 0.000 2.911 77 D HA -0.347 4.581 4.640 0.368 -0.067 0.227 77 D C -0.242 176.222 176.300 0.274 0.000 1.164 77 D CA 1.351 55.550 54.000 0.332 0.000 0.782 77 D CB -0.525 40.492 40.800 0.363 0.000 1.094 77 D HN 0.453 8.925 8.370 0.171 0.000 0.425 78 G N -4.734 104.221 108.800 0.258 0.000 2.176 78 G HA2 -0.385 3.789 3.960 0.289 0.000 0.252 78 G HA3 -0.385 3.737 3.960 0.209 -0.037 0.252 78 G C -1.162 174.066 174.900 0.546 0.000 1.024 78 G CA 0.288 45.576 45.100 0.314 0.000 0.755 78 G HN 0.208 8.599 8.290 0.236 0.040 0.507 79 E N -0.832 119.663 120.200 0.491 0.000 2.234 79 E HA 0.324 4.953 4.350 0.465 0.000 0.266 79 E C -1.470 175.087 176.600 -0.072 0.000 0.877 79 E CA -2.084 54.504 56.400 0.314 0.000 0.758 79 E CB 3.095 32.890 29.700 0.158 0.000 1.170 79 E HN -0.297 8.207 8.360 0.382 0.085 0.415 80 L N 5.863 126.687 121.223 -0.665 0.000 2.455 80 L HA -0.068 3.349 4.340 -1.807 -0.161 0.272 80 L C -0.576 175.942 176.870 -0.586 0.000 1.174 80 L CA 1.526 55.618 54.840 -1.246 0.000 0.869 80 L CB 0.362 41.552 42.059 -1.448 0.000 1.130 80 L HN 0.625 8.533 8.230 -0.537 0.000 0.474 81 V N 7.074 126.657 119.914 -0.552 0.000 2.854 81 V HA 0.140 4.139 4.120 -0.203 0.000 0.236 81 V C -0.316 175.599 176.094 -0.299 0.000 1.157 81 V CA 1.046 63.167 62.300 -0.298 0.000 1.187 81 V CB 1.540 33.249 31.823 -0.190 0.000 0.949 81 V HN 1.100 8.747 8.190 -0.738 0.099 0.488 82 G N -2.662 105.841 108.800 -0.495 0.000 2.312 82 G HA2 -0.084 3.123 3.960 -1.254 0.000 0.322 82 G HA3 -0.084 3.793 3.960 -0.139 0.000 0.322 82 G C -1.489 173.177 174.900 -0.389 0.000 1.645 82 G CA -0.294 44.485 45.100 -0.535 0.000 0.919 82 G HN -0.819 7.137 8.290 -0.557 0.000 0.699 83 G N 0.084 108.598 108.800 -0.476 0.000 2.508 83 G HA2 0.221 4.104 3.960 -0.208 0.000 0.212 83 G HA3 0.221 4.222 3.960 -0.242 -0.187 0.212 83 G C 0.569 175.436 174.900 -0.055 0.000 1.206 83 G CA 0.538 45.498 45.100 -0.234 0.000 0.822 83 G HN 0.146 7.912 8.290 -0.873 0.000 0.550 84 C N 0.289 119.611 119.300 0.037 0.000 2.863 84 C HA -0.159 4.368 4.460 0.111 0.000 0.288 84 C C 1.222 176.268 174.990 0.094 0.000 1.289 84 C CA 2.047 61.129 59.018 0.106 0.000 1.720 84 C CB 0.638 28.464 27.740 0.144 0.000 2.153 84 C HN -0.463 7.801 8.230 0.058 0.000 0.497 85 D N 0.531 120.995 120.400 0.106 0.000 2.162 85 D HA -0.078 4.615 4.640 0.088 0.000 0.205 85 D C 1.681 178.025 176.300 0.074 0.000 0.964 85 D CA 3.326 57.380 54.000 0.090 0.000 0.847 85 D CB 0.041 40.892 40.800 0.083 0.000 0.988 85 D HN 0.132 8.579 8.370 0.128 0.000 0.480 86 I N -0.649 119.968 120.570 0.078 0.000 2.163 86 I HA -0.376 3.830 4.170 0.060 0.000 0.243 86 I C 2.010 178.146 176.117 0.030 0.000 1.085 86 I CA 3.006 64.339 61.300 0.054 0.000 1.347 86 I CB -1.013 37.018 38.000 0.051 0.000 1.044 86 I HN 0.066 8.342 8.210 0.110 0.000 0.408 87 V N -0.672 119.244 119.914 0.003 0.000 2.287 87 V HA -0.488 3.628 4.120 -0.006 0.000 0.248 87 V C 2.095 178.224 176.094 0.059 0.000 1.053 87 V CA 4.714 67.011 62.300 -0.005 0.000 1.027 87 V CB -0.334 31.450 31.823 -0.065 0.000 0.646 87 V HN -0.425 7.760 8.190 -0.008 0.000 0.447 88 I N -1.128 119.476 120.570 0.057 0.000 2.179 88 I HA -0.516 3.724 4.170 0.117 0.000 0.242 88 I C 2.045 178.289 176.117 0.211 0.000 1.088 88 I CA 2.868 64.246 61.300 0.130 0.000 1.357 88 I CB -1.442 36.612 38.000 0.090 0.000 1.051 88 I HN -0.847 7.385 8.210 0.036 0.000 0.409 89 E N 1.119 121.392 120.200 0.122 0.000 2.031 89 E HA -0.312 4.248 4.350 0.090 -0.155 0.193 89 E C 2.929 179.578 176.600 0.082 0.000 0.994 89 E CA 3.153 59.608 56.400 0.091 0.000 0.800 89 E CB 0.081 29.817 29.700 0.058 0.000 0.752 89 E HN 0.087 8.503 8.360 0.093 0.000 0.447 90 M N -1.347 118.301 119.600 0.079 0.000 2.213 90 M HA -0.401 4.101 4.480 0.036 0.000 0.263 90 M C 2.200 178.554 176.300 0.090 0.000 1.062 90 M CA 3.754 59.091 55.300 0.061 0.000 1.105 90 M CB -0.004 32.621 32.600 0.043 0.000 1.385 90 M HN 0.097 8.432 8.290 0.074 0.000 0.417 91 Y N 1.469 121.768 120.300 -0.001 0.000 2.097 91 Y HA -0.444 4.109 4.550 0.005 0.000 0.282 91 Y C 1.928 177.834 175.900 0.009 0.000 1.152 91 Y CA 3.307 61.409 58.100 0.004 0.000 1.136 91 Y CB -0.491 37.971 38.460 0.004 0.000 0.975 91 Y HN 0.083 8.299 8.280 0.244 0.210 0.498 92 Q N -2.560 117.130 119.800 -0.184 0.000 2.084 92 Q HA -0.357 3.668 4.340 -0.524 0.000 0.202 92 Q C 2.437 178.343 176.000 -0.156 0.000 0.978 92 Q CA 2.316 57.958 55.803 -0.269 0.000 0.844 92 Q CB -0.003 28.687 28.738 -0.079 0.000 0.898 92 Q HN -0.303 7.958 8.270 0.104 0.072 0.426 93 R N -3.399 117.061 120.500 -0.067 0.000 2.127 93 R HA -0.218 4.099 4.340 -0.039 0.000 0.238 93 R C 1.369 177.640 176.300 -0.049 0.000 1.134 93 R CA 1.028 57.104 56.100 -0.040 0.000 0.975 93 R CB 0.041 30.336 30.300 -0.008 0.000 0.865 93 R HN 0.208 8.273 8.270 -0.027 0.190 0.447 94 G N -2.361 106.404 108.800 -0.058 0.000 2.268 94 G HA2 -0.440 3.489 3.960 -0.052 0.000 0.240 94 G HA3 -0.440 3.495 3.960 -0.043 0.000 0.240 94 G C 0.661 175.560 174.900 -0.002 0.000 1.010 94 G CA 0.603 45.679 45.100 -0.040 0.000 0.618 94 G HN 0.360 8.395 8.290 -0.062 0.217 0.516 95 E N 1.503 121.705 120.200 0.003 0.000 2.204 95 E HA -0.354 4.003 4.350 0.012 0.000 0.195 95 E C 1.705 178.321 176.600 0.026 0.000 0.990 95 E CA 2.267 58.675 56.400 0.013 0.000 0.821 95 E CB -0.317 29.389 29.700 0.010 0.000 0.750 95 E HN -0.015 8.231 8.360 -0.004 0.111 0.477 96 L N -1.801 119.443 121.223 0.036 0.000 1.994 96 L HA -0.268 4.091 4.340 0.032 0.000 0.208 96 L C 0.960 177.864 176.870 0.056 0.000 1.071 96 L CA 3.465 58.333 54.840 0.046 0.000 0.745 96 L CB 0.098 42.199 42.059 0.069 0.000 0.892 96 L HN -0.642 7.579 8.230 0.035 0.030 0.431 97 Q N -2.968 116.872 119.800 0.067 0.000 2.226 97 Q HA -0.373 4.016 4.340 0.083 0.000 0.204 97 Q C 2.276 178.310 176.000 0.057 0.000 0.975 97 Q CA 2.608 58.454 55.803 0.072 0.000 0.866 97 Q CB -1.085 27.698 28.738 0.077 0.000 0.915 97 Q HN 0.290 8.600 8.270 0.068 0.000 0.440 98 Q N 0.094 119.920 119.800 0.043 0.000 2.084 98 Q HA -0.244 4.117 4.340 0.036 0.000 0.202 98 Q C 2.741 178.768 176.000 0.045 0.000 0.978 98 Q CA 2.700 58.525 55.803 0.037 0.000 0.844 98 Q CB -0.443 28.310 28.738 0.025 0.000 0.898 98 Q HN -0.349 7.799 8.270 0.038 0.145 0.426 99 L N -1.065 120.186 121.223 0.047 0.000 2.027 99 L HA -0.316 4.056 4.340 0.053 0.000 0.206 99 L C 2.583 179.499 176.870 0.077 0.000 1.074 99 L CA 3.051 57.925 54.840 0.056 0.000 0.745 99 L CB -0.548 41.540 42.059 0.048 0.000 0.898 99 L HN -0.068 8.103 8.230 0.043 0.085 0.433 100 I N -0.683 119.934 120.570 0.079 0.000 2.179 100 I HA -0.505 3.732 4.170 0.111 0.000 0.242 100 I C 1.947 178.126 176.117 0.104 0.000 1.088 100 I CA 2.540 63.899 61.300 0.098 0.000 1.357 100 I CB -1.528 36.530 38.000 0.096 0.000 1.051 100 I HN 0.561 8.703 8.210 0.068 0.109 0.409 101 K N 0.138 120.589 120.400 0.085 0.000 2.009 101 K HA -0.461 4.054 4.320 0.083 -0.145 0.210 101 K C 1.931 178.578 176.600 0.078 0.000 1.049 101 K CA 4.163 60.496 56.287 0.078 0.000 0.929 101 K CB -0.325 32.211 32.500 0.060 0.000 0.714 101 K HN 0.489 8.659 8.250 0.076 0.126 0.440 102 E N -1.602 118.640 120.200 0.070 0.000 2.077 102 E HA -0.330 4.049 4.350 0.048 0.000 0.193 102 E C 2.406 179.053 176.600 0.079 0.000 0.989 102 E CA 3.329 59.764 56.400 0.059 0.000 0.800 102 E CB -0.170 29.557 29.700 0.045 0.000 0.746 102 E HN -0.552 7.847 8.360 0.065 0.000 0.452 103 T N 2.490 117.117 114.554 0.122 0.000 2.708 103 T HA -0.350 4.099 4.350 0.165 0.000 0.266 103 T C 1.741 176.627 174.700 0.309 0.000 1.037 103 T CA 5.121 67.350 62.100 0.215 0.000 1.146 103 T CB -0.333 68.689 68.868 0.256 0.000 0.865 103 T HN -0.063 8.244 8.240 0.113 0.000 0.435 104 A N 0.864 123.816 122.820 0.220 0.000 1.877 104 A HA -0.373 4.094 4.320 0.245 0.000 0.216 104 A C 1.253 178.937 177.584 0.168 0.000 1.186 104 A CA 3.223 55.380 52.037 0.200 0.000 0.620 104 A CB -0.936 18.146 19.000 0.137 0.000 0.822 104 A HN 0.674 8.804 8.150 0.170 0.122 0.443 105 A N -1.377 121.511 122.820 0.113 0.000 1.902 105 A HA -0.007 4.628 4.320 0.072 -0.272 0.217 105 A C 2.063 179.680 177.584 0.055 0.000 1.181 105 A CA 2.369 54.451 52.037 0.074 0.000 0.623 105 A CB -0.049 18.981 19.000 0.051 0.000 0.818 105 A HN 0.224 8.328 8.150 0.107 0.110 0.443 106 K N -3.069 117.349 120.400 0.030 0.000 2.155 106 K HA -0.223 4.072 4.320 -0.043 0.000 0.203 106 K C 1.591 178.134 176.600 -0.094 0.000 1.052 106 K CA 2.077 58.327 56.287 -0.062 0.000 0.948 106 K CB -0.252 32.166 32.500 -0.135 0.000 0.728 106 K HN -0.239 8.041 8.250 0.050 0.000 0.448 107 Y N -1.136 119.184 120.300 0.034 0.000 2.206 107 Y HA -0.219 4.348 4.550 0.029 0.000 0.292 107 Y C 0.946 176.861 175.900 0.026 0.000 1.123 107 Y CA 2.780 60.899 58.100 0.032 0.000 1.142 107 Y CB 0.272 38.756 38.460 0.040 0.000 1.006 107 Y HN -0.286 8.029 8.280 0.198 0.084 0.518 108 K N -1.810 118.704 120.400 0.190 0.000 2.443 108 K HA 0.161 4.543 4.320 0.104 0.000 0.284 108 K C -1.024 175.619 176.600 0.072 0.000 0.992 108 K CA -0.716 55.638 56.287 0.111 0.000 1.292 108 K CB 0.879 33.433 32.500 0.091 0.000 1.705 108 K HN -0.021 8.238 8.250 0.206 0.114 0.778 109 S N -0.715 115.018 115.700 0.054 0.000 2.502 109 S HA -0.131 4.359 4.470 0.034 0.000 0.251 109 S C 0.625 175.249 174.600 0.040 0.000 1.254 109 S CA 0.473 58.696 58.200 0.039 0.000 0.989 109 S CB 0.612 63.831 63.200 0.031 0.000 1.015 109 S HN -0.278 8.064 8.310 0.054 0.000 0.529 110 E N -0.494 119.725 120.200 0.031 0.000 2.676 110 E HA -0.064 4.305 4.350 0.031 0.000 0.318 110 E C -1.135 175.487 176.600 0.036 0.000 1.514 110 E CA -0.504 55.915 56.400 0.030 0.000 1.667 110 E CB -2.534 27.180 29.700 0.023 0.000 1.336 110 E HN 0.260 8.636 8.360 0.027 0.000 0.492 111 E N 1.180 121.408 120.200 0.047 0.000 2.491 111 E HA -0.054 4.324 4.350 0.047 0.000 0.250 111 E C -1.007 175.623 176.600 0.050 0.000 1.061 111 E CA -1.294 55.138 56.400 0.053 0.000 0.942 111 E CB -0.476 29.266 29.700 0.071 0.000 0.957 111 E HN -0.072 8.234 8.360 0.053 0.086 0.480 112 P HA 0.323 4.766 4.420 0.039 0.000 0.221 112 P C -1.553 175.775 177.300 0.046 0.000 1.854 112 P CA -1.192 61.932 63.100 0.040 0.000 0.985 112 P CB -0.512 31.208 31.700 0.032 0.000 1.711 113 D N 2.611 123.046 120.400 0.057 0.000 2.120 113 D HA -0.315 4.366 4.640 0.069 0.000 0.191 113 D C 0.610 176.947 176.300 0.062 0.000 0.994 113 D CA 2.672 56.713 54.000 0.068 0.000 0.838 113 D CB -0.637 40.213 40.800 0.084 0.000 0.976 113 D HN -0.518 7.794 8.370 0.061 0.094 0.447 114 A N -2.890 119.964 122.820 0.057 0.000 1.855 114 A HA -0.067 4.451 4.320 0.051 -0.167 0.213 114 A C -0.275 177.330 177.584 0.035 0.000 1.195 114 A CA 1.422 53.487 52.037 0.046 0.000 0.610 114 A CB 0.924 19.949 19.000 0.041 0.000 0.837 114 A HN 0.069 8.254 8.150 0.058 0.000 0.444 115 E N 0.000 120.219 120.200 0.032 0.000 2.725 115 E HA 0.000 4.365 4.350 0.025 0.000 0.291 115 E CA 0.000 56.415 56.400 0.025 0.000 0.976 115 E CB 0.000 29.711 29.700 0.019 0.000 0.812 115 E HN 0.000 8.381 8.360 0.036 0.000 0.440