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 1ijz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGPVPPSTAL RELIEELVNI TQNQKAPLcN GSMVWSINLT AGMYcAALES DATA SEQUENCE LINVSGcSAI EKTQRMLSGF cPHKVSAGQF SSLHVRDTKI EVAQFVKDLL DATA SEQUENCE LHLKKLFREG RFN 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 4.471 4.480 -0.015 0.000 0.227 1 M C 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 G N 1.948 110.735 108.800 -0.022 0.000 2.651 2 G HA2 0.169 4.113 3.960 -0.028 0.000 0.260 2 G HA3 0.169 4.113 3.960 -0.027 0.000 0.260 2 G C -1.570 173.308 174.900 -0.036 0.000 1.216 2 G CA -0.763 44.320 45.100 -0.028 0.000 0.913 2 G HN -0.081 8.198 8.290 -0.020 0.000 0.535 3 P HA -0.026 4.359 4.420 -0.058 0.000 0.269 3 P C -0.840 176.423 177.300 -0.062 0.000 1.217 3 P CA -0.347 62.716 63.100 -0.061 0.000 0.783 3 P CB 0.826 32.479 31.700 -0.078 0.000 0.898 4 V N -2.756 117.116 119.914 -0.069 0.000 2.775 4 V HA 0.171 4.261 4.120 -0.050 0.000 0.299 4 V C -1.148 174.894 176.094 -0.087 0.000 1.062 4 V CA -2.574 59.688 62.300 -0.064 0.000 1.063 4 V CB -0.330 31.461 31.823 -0.053 0.000 0.994 4 V HN -0.127 8.018 8.190 -0.075 0.000 0.483 5 P HA 0.245 4.608 4.420 -0.094 0.000 0.270 5 P C -1.048 176.155 177.300 -0.161 0.000 1.227 5 P CA -1.358 61.678 63.100 -0.105 0.000 0.788 5 P CB -0.843 30.805 31.700 -0.087 0.000 0.926 6 P HA -0.178 4.135 4.420 -0.177 0.000 0.215 6 P C 1.318 178.295 177.300 -0.539 0.000 1.157 6 P CA 2.873 65.807 63.100 -0.277 0.000 0.863 6 P CB -0.231 31.343 31.700 -0.211 0.000 0.787 7 S N -2.952 112.215 115.700 -0.890 0.000 2.382 7 S HA -0.117 3.501 4.470 -1.419 0.000 0.228 7 S C 2.046 176.535 174.600 -0.185 0.000 1.027 7 S CA 3.668 61.361 58.200 -0.846 0.000 0.991 7 S CB -1.382 61.563 63.200 -0.423 0.000 0.823 7 S HN 0.096 7.976 8.310 -0.716 0.000 0.469 8 T N 4.743 119.223 114.554 -0.125 0.000 2.777 8 T HA -0.238 4.109 4.350 -0.005 0.000 0.266 8 T C 1.590 176.286 174.700 -0.007 0.000 1.040 8 T CA 3.617 65.696 62.100 -0.035 0.000 1.141 8 T CB -0.784 68.063 68.868 -0.035 0.000 0.868 8 T HN -0.336 7.803 8.240 -0.169 0.000 0.444 9 A N 2.400 125.217 122.820 -0.005 0.000 1.902 9 A HA -0.216 4.137 4.320 0.055 0.000 0.217 9 A C 1.686 179.396 177.584 0.210 0.000 1.181 9 A CA 2.897 54.987 52.037 0.087 0.000 0.623 9 A CB -0.731 18.297 19.000 0.045 0.000 0.818 9 A HN 0.025 8.137 8.150 -0.063 0.000 0.443 10 L N -0.960 120.396 121.223 0.222 0.000 2.017 10 L HA -0.350 4.126 4.340 0.227 0.000 0.208 10 L C 1.627 178.555 176.870 0.097 0.000 1.073 10 L CA 3.052 58.014 54.840 0.205 0.000 0.745 10 L CB -0.474 41.742 42.059 0.261 0.000 0.894 10 L HN -0.162 8.145 8.230 0.137 0.005 0.432 11 R N -1.613 118.905 120.500 0.031 0.000 2.091 11 R HA -0.467 3.803 4.340 -0.116 0.000 0.238 11 R C 2.346 178.635 176.300 -0.018 0.000 1.136 11 R CA 4.310 60.373 56.100 -0.063 0.000 0.959 11 R CB -0.460 29.770 30.300 -0.117 0.000 0.856 11 R HN -0.338 7.957 8.270 0.042 0.000 0.437 12 E N -0.493 119.716 120.200 0.015 0.000 2.110 12 E HA -0.329 4.025 4.350 0.007 0.000 0.193 12 E C 2.619 179.247 176.600 0.045 0.000 0.988 12 E CA 2.980 59.395 56.400 0.024 0.000 0.804 12 E CB -0.190 29.529 29.700 0.032 0.000 0.745 12 E HN -0.191 8.183 8.360 0.024 0.000 0.458 13 L N 0.933 122.204 121.223 0.081 0.000 2.027 13 L HA -0.185 4.211 4.340 0.095 0.000 0.206 13 L C 1.676 178.578 176.870 0.053 0.000 1.074 13 L CA 2.862 57.759 54.840 0.096 0.000 0.745 13 L CB -0.039 42.115 42.059 0.158 0.000 0.898 13 L HN -0.151 8.035 8.230 0.101 0.104 0.433 14 I N -0.650 119.938 120.570 0.030 0.000 2.179 14 I HA -0.702 3.472 4.170 0.007 0.000 0.242 14 I C 1.894 178.007 176.117 -0.007 0.000 1.088 14 I CA 4.900 66.200 61.300 0.001 0.000 1.357 14 I CB -0.383 37.599 38.000 -0.029 0.000 1.051 14 I HN 0.502 8.625 8.210 0.036 0.109 0.409 15 E N -1.382 118.809 120.200 -0.015 0.000 2.085 15 E HA -0.445 3.891 4.350 -0.022 0.000 0.194 15 E C 2.414 179.015 176.600 0.001 0.000 0.994 15 E CA 3.499 59.890 56.400 -0.015 0.000 0.801 15 E CB -0.453 29.235 29.700 -0.020 0.000 0.743 15 E HN 0.261 8.609 8.360 -0.019 0.000 0.453 16 E N 0.505 120.713 120.200 0.013 0.000 2.046 16 E HA -0.245 4.114 4.350 0.016 0.000 0.190 16 E C 2.382 178.996 176.600 0.024 0.000 0.982 16 E CA 2.808 59.221 56.400 0.021 0.000 0.800 16 E CB -0.044 29.676 29.700 0.033 0.000 0.756 16 E HN -0.571 7.795 8.360 0.018 0.005 0.449 17 L N -1.103 120.137 121.223 0.028 0.000 2.017 17 L HA -0.424 3.938 4.340 0.037 0.000 0.208 17 L C 2.560 179.441 176.870 0.019 0.000 1.073 17 L CA 3.097 57.955 54.840 0.030 0.000 0.745 17 L CB -0.120 41.958 42.059 0.032 0.000 0.894 17 L HN 0.272 8.521 8.230 0.031 0.000 0.432 18 V N -0.474 119.446 119.914 0.008 0.000 2.295 18 V HA -0.486 3.635 4.120 0.003 0.000 0.246 18 V C 2.269 178.366 176.094 0.005 0.000 1.049 18 V CA 3.729 66.030 62.300 0.002 0.000 1.024 18 V CB -0.753 31.066 31.823 -0.007 0.000 0.648 18 V HN 0.215 8.409 8.190 0.006 0.000 0.447 19 N N -0.501 118.202 118.700 0.005 0.000 2.061 19 N HA -0.303 4.439 4.740 0.002 0.000 0.193 19 N C 2.559 178.074 175.510 0.009 0.000 1.030 19 N CA 3.137 56.191 53.050 0.005 0.000 0.856 19 N CB 0.018 38.508 38.487 0.006 0.000 1.023 19 N HN -0.526 7.857 8.380 0.004 0.000 0.424 20 I N -7.605 112.973 120.570 0.014 0.000 3.111 20 I HA 0.008 4.185 4.170 0.013 0.000 0.272 20 I C 0.683 176.809 176.117 0.016 0.000 1.268 20 I CA 2.383 63.693 61.300 0.016 0.000 1.467 20 I CB -0.300 37.712 38.000 0.021 0.000 1.087 20 I HN -0.426 7.794 8.210 0.016 0.000 0.467 21 T N -5.178 109.385 114.554 0.015 0.000 3.022 21 T HA 0.131 4.738 4.350 0.018 -0.247 0.250 21 T C 1.446 176.152 174.700 0.009 0.000 1.060 21 T CA 0.591 62.700 62.100 0.015 0.000 1.013 21 T CB 1.490 70.368 68.868 0.018 0.000 0.982 21 T HN -0.483 7.585 8.240 0.014 0.180 0.508 22 Q N -0.005 119.799 119.800 0.006 0.000 2.204 22 Q HA -0.087 4.254 4.340 0.002 0.000 0.198 22 Q C 0.996 176.998 176.000 0.003 0.000 0.946 22 Q CA 2.588 58.393 55.803 0.003 0.000 0.859 22 Q CB 0.743 29.482 28.738 0.000 0.000 0.946 22 Q HN -0.276 7.998 8.270 0.007 0.000 0.474 23 N N -2.704 115.998 118.700 0.004 0.000 2.314 23 N HA 0.057 4.799 4.740 0.003 0.000 0.200 23 N C -1.196 174.317 175.510 0.005 0.000 1.135 23 N CA -0.289 52.763 53.050 0.004 0.000 0.835 23 N CB 0.358 38.848 38.487 0.004 0.000 0.989 23 N HN -0.788 7.595 8.380 0.005 0.000 0.478 24 Q N -1.050 118.754 119.800 0.006 0.000 2.288 24 Q HA 0.077 4.421 4.340 0.007 0.000 0.258 24 Q C -0.924 175.079 176.000 0.005 0.000 0.957 24 Q CA 0.102 55.910 55.803 0.007 0.000 0.919 24 Q CB 0.119 28.863 28.738 0.010 0.000 1.185 24 Q HN -0.665 7.528 8.270 0.007 0.081 0.408 25 K N 5.922 126.325 120.400 0.004 0.000 2.079 25 K HA -0.119 4.203 4.320 0.002 0.000 0.214 25 K C -0.024 176.578 176.600 0.003 0.000 1.024 25 K CA 0.331 56.619 56.287 0.003 0.000 0.948 25 K CB 0.111 32.612 32.500 0.002 0.000 0.830 25 K HN 0.291 8.544 8.250 0.004 0.000 0.452 26 A N 0.411 123.233 122.820 0.002 0.000 2.259 26 A HA 0.286 4.606 4.320 0.001 0.000 0.278 26 A C -1.837 175.748 177.584 0.003 0.000 1.107 26 A CA -1.375 50.663 52.037 0.001 0.000 0.828 26 A CB -0.653 18.347 19.000 -0.000 0.000 1.111 26 A HN -0.102 8.049 8.150 0.002 0.000 0.498 27 P HA -0.028 4.396 4.420 0.007 0.000 0.267 27 P C -0.908 176.395 177.300 0.004 0.000 1.200 27 P CA -0.192 62.910 63.100 0.004 0.000 0.772 27 P CB 0.622 32.322 31.700 -0.000 0.000 0.855 28 L N -0.422 120.806 121.223 0.008 0.000 1.994 28 L HA -0.236 4.108 4.340 0.007 0.000 0.208 28 L C 1.088 177.959 176.870 0.002 0.000 1.071 28 L CA 1.841 56.685 54.840 0.007 0.000 0.745 28 L CB 0.175 42.242 42.059 0.013 0.000 0.892 28 L HN -0.003 8.234 8.230 0.012 0.000 0.431 29 c N -4.069 114.530 118.600 -0.002 0.000 2.403 29 c HA 0.081 4.648 4.570 -0.005 0.000 0.361 29 c C 0.977 175.062 174.090 -0.009 0.000 1.274 29 c CA -0.914 55.410 56.329 -0.008 0.000 2.433 29 c CB 1.646 44.146 42.510 -0.016 0.000 2.323 29 c HN -0.269 7.961 8.230 -0.001 0.000 0.614 30 N N 2.712 121.406 118.700 -0.010 0.000 3.085 30 N HA -0.163 4.571 4.740 -0.009 0.000 0.313 30 N C 0.102 175.602 175.510 -0.016 0.000 1.277 30 N CA 0.246 53.290 53.050 -0.011 0.000 1.150 30 N CB -2.162 36.319 38.487 -0.010 0.000 1.437 30 N HN 0.587 8.961 8.380 -0.010 0.000 0.558 31 G N -0.548 108.242 108.800 -0.016 0.000 2.160 31 G HA2 -0.377 3.572 3.960 -0.018 0.000 0.251 31 G HA3 -0.377 3.570 3.960 -0.022 0.000 0.251 31 G C -0.469 174.411 174.900 -0.033 0.000 1.008 31 G CA 0.491 45.578 45.100 -0.022 0.000 0.724 31 G HN 0.368 8.553 8.290 -0.013 0.097 0.514 32 S N -0.454 115.226 115.700 -0.034 0.000 2.573 32 S HA -0.166 4.273 4.470 -0.051 0.000 0.277 32 S C -0.720 173.840 174.600 -0.066 0.000 1.346 32 S CA 1.748 59.919 58.200 -0.048 0.000 1.034 32 S CB 0.829 64.004 63.200 -0.042 0.000 0.879 32 S HN -0.159 8.104 8.310 -0.026 0.031 0.528 33 M N 0.680 120.222 119.600 -0.097 0.000 2.664 33 M HA 0.495 5.047 4.480 -0.093 -0.128 0.314 33 M C -0.507 175.691 176.300 -0.170 0.000 1.200 33 M CA -0.991 54.231 55.300 -0.129 0.000 0.916 33 M CB 2.803 35.301 32.600 -0.170 0.000 1.717 33 M HN -0.125 8.105 8.290 -0.100 0.000 0.470 34 V N -6.052 113.761 119.914 -0.168 0.000 3.102 34 V HA 0.537 4.571 4.120 -0.144 0.000 0.312 34 V C -1.910 174.113 176.094 -0.120 0.000 1.135 34 V CA -3.127 59.078 62.300 -0.159 0.000 1.022 34 V CB 3.020 34.690 31.823 -0.254 0.000 1.056 34 V HN 0.744 8.862 8.190 -0.120 0.000 0.436 35 W N 0.282 121.554 121.300 -0.047 0.000 2.253 35 W HA 0.010 4.666 4.660 -0.006 0.000 0.322 35 W C 0.288 176.851 176.519 0.072 0.000 1.342 35 W CA 0.671 58.013 57.345 -0.005 0.000 1.218 35 W CB 0.392 29.828 29.460 -0.040 0.000 1.205 35 W HN 0.306 8.676 8.180 0.316 0.000 0.551 36 S N 2.246 118.117 115.700 0.285 0.000 2.585 36 S HA -0.032 4.600 4.470 0.271 0.000 0.273 36 S C -0.236 174.484 174.600 0.201 0.000 1.339 36 S CA 0.300 58.635 58.200 0.224 0.000 1.028 36 S CB 0.916 64.195 63.200 0.131 0.000 0.906 36 S HN -0.119 8.335 8.310 0.241 0.000 0.528 37 I N -4.392 116.262 120.570 0.139 0.000 3.239 37 I HA 0.264 4.475 4.170 0.068 0.000 0.314 37 I C -1.212 174.898 176.117 -0.013 0.000 1.126 37 I CA -2.007 59.335 61.300 0.071 0.000 0.973 37 I CB 2.277 40.335 38.000 0.097 0.000 1.252 37 I HN -0.536 7.744 8.210 0.116 0.000 0.463 38 N N 1.330 120.008 118.700 -0.037 0.000 2.419 38 N HA 0.121 4.819 4.740 -0.070 0.000 0.264 38 N C -0.681 174.737 175.510 -0.153 0.000 1.031 38 N CA -0.182 52.824 53.050 -0.074 0.000 0.951 38 N CB 0.730 39.190 38.487 -0.046 0.000 1.101 38 N HN 0.309 8.675 8.380 -0.024 0.000 0.488 39 L N 5.378 126.438 121.223 -0.272 0.000 2.342 39 L HA 0.128 4.204 4.340 -0.441 0.000 0.285 39 L C -0.380 176.276 176.870 -0.357 0.000 1.095 39 L CA 0.560 55.079 54.840 -0.535 0.000 0.843 39 L CB -2.327 38.928 42.059 -1.341 0.000 1.201 39 L HN 0.496 8.586 8.230 -0.233 0.000 0.445 40 T N 3.731 118.166 114.554 -0.199 0.000 2.709 40 T HA 0.063 4.390 4.350 -0.038 0.000 0.147 40 T C -0.608 174.078 174.700 -0.023 0.000 0.821 40 T CA -0.575 61.483 62.100 -0.069 0.000 0.830 40 T CB 0.791 69.637 68.868 -0.036 0.000 2.347 40 T HN -0.077 8.049 8.240 -0.189 0.000 0.351 41 A N 2.075 124.900 122.820 0.008 0.000 2.010 41 A HA 0.205 4.569 4.320 0.074 0.000 0.210 41 A C 1.885 179.531 177.584 0.103 0.000 1.479 41 A CA 0.235 52.309 52.037 0.061 0.000 0.748 41 A CB 0.012 19.048 19.000 0.059 0.000 1.125 41 A HN 0.215 8.366 8.150 0.001 0.000 0.522 42 G N 0.017 108.871 108.800 0.089 0.000 3.337 42 G HA2 -0.092 3.987 3.960 0.199 0.000 0.226 42 G HA3 -0.092 3.936 3.960 0.113 0.000 0.226 42 G C -0.168 174.799 174.900 0.112 0.000 1.295 42 G CA 0.066 45.247 45.100 0.136 0.000 1.427 42 G HN 0.548 8.874 8.290 0.060 0.000 0.535 43 M N 1.329 120.959 119.600 0.049 0.000 2.086 43 M HA -0.412 4.016 4.480 -0.086 0.000 0.261 43 M C 1.711 177.969 176.300 -0.070 0.000 1.067 43 M CA 4.349 59.589 55.300 -0.099 0.000 1.116 43 M CB -0.085 32.341 32.600 -0.291 0.000 1.348 43 M HN 0.295 8.477 8.290 0.069 0.150 0.407 44 Y N -3.036 117.289 120.300 0.041 0.000 2.128 44 Y HA -0.414 4.171 4.550 0.059 0.000 0.284 44 Y C 2.314 178.277 175.900 0.105 0.000 1.154 44 Y CA 4.284 62.428 58.100 0.074 0.000 1.149 44 Y CB -1.295 37.232 38.460 0.112 0.000 0.976 44 Y HN 0.022 8.435 8.280 0.222 0.000 0.505 45 c N -1.877 116.900 118.600 0.296 0.000 2.462 45 c HA -0.245 4.424 4.570 0.165 0.000 0.278 45 c C 1.706 175.915 174.090 0.199 0.000 1.253 45 c CA 2.532 59.012 56.329 0.253 0.000 1.713 45 c CB -1.999 40.758 42.510 0.413 0.000 2.049 45 c HN -0.135 8.296 8.230 0.335 0.000 0.477 46 A N 0.018 122.933 122.820 0.159 0.000 1.908 46 A HA -0.142 4.489 4.320 0.113 -0.244 0.218 46 A C 1.884 179.557 177.584 0.149 0.000 1.181 46 A CA 2.865 54.972 52.037 0.117 0.000 0.627 46 A CB -0.623 18.414 19.000 0.062 0.000 0.818 46 A HN 0.389 8.630 8.150 0.151 0.000 0.445 47 A N -1.519 121.399 122.820 0.164 0.000 1.933 47 A HA -0.275 4.315 4.320 0.449 0.000 0.218 47 A C 1.638 179.333 177.584 0.185 0.000 1.175 47 A CA 2.669 54.880 52.037 0.289 0.000 0.628 47 A CB -0.502 18.656 19.000 0.262 0.000 0.814 47 A HN 0.526 8.621 8.150 0.116 0.125 0.444 48 L N -0.864 120.445 121.223 0.144 0.000 1.994 48 L HA -0.403 3.989 4.340 0.087 0.000 0.208 48 L C 1.520 178.436 176.870 0.076 0.000 1.071 48 L CA 3.076 57.972 54.840 0.093 0.000 0.745 48 L CB -0.337 41.760 42.059 0.062 0.000 0.892 48 L HN 0.028 8.153 8.230 0.155 0.198 0.431 49 E N -2.043 118.221 120.200 0.106 0.000 2.160 49 E HA -0.466 3.955 4.350 0.119 0.000 0.195 49 E C 2.410 179.111 176.600 0.168 0.000 0.991 49 E CA 2.900 59.390 56.400 0.151 0.000 0.810 49 E CB -0.767 29.060 29.700 0.212 0.000 0.742 49 E HN -0.268 8.163 8.360 0.119 0.000 0.466 50 S N 0.109 115.876 115.700 0.112 0.000 2.368 50 S HA -0.239 4.394 4.470 0.136 -0.081 0.224 50 S C 2.326 176.901 174.600 -0.041 0.000 1.029 50 S CA 3.019 61.254 58.200 0.058 0.000 0.988 50 S CB 0.253 63.456 63.200 0.005 0.000 0.838 50 S HN -0.724 7.556 8.310 0.115 0.099 0.462 51 L N 2.259 123.424 121.223 -0.097 0.000 2.141 51 L HA -0.249 3.974 4.340 -0.195 0.000 0.209 51 L C 2.034 178.898 176.870 -0.011 0.000 1.094 51 L CA 2.820 57.593 54.840 -0.112 0.000 0.763 51 L CB -0.151 41.857 42.059 -0.086 0.000 0.908 51 L HN -0.271 7.838 8.230 -0.059 0.085 0.437 52 I N -3.157 117.437 120.570 0.040 0.000 2.657 52 I HA -0.367 3.826 4.170 0.037 0.000 0.261 52 I C 0.757 176.936 176.117 0.103 0.000 1.212 52 I CA 1.598 62.937 61.300 0.064 0.000 1.453 52 I CB -1.803 36.240 38.000 0.071 0.000 1.092 52 I HN 0.188 8.327 8.210 0.048 0.100 0.452 53 N N -2.405 116.370 118.700 0.125 0.000 2.446 53 N HA -0.099 4.750 4.740 0.182 0.000 0.179 53 N C -0.170 175.381 175.510 0.069 0.000 1.054 53 N CA 1.335 54.472 53.050 0.144 0.000 0.905 53 N CB 0.992 39.594 38.487 0.191 0.000 0.973 53 N HN -0.696 7.564 8.380 0.105 0.182 0.448 54 V N 1.833 121.761 119.914 0.022 0.000 2.406 54 V HA -0.147 3.972 4.120 -0.003 0.000 0.272 54 V C -1.170 174.928 176.094 0.007 0.000 1.043 54 V CA 0.787 63.085 62.300 -0.005 0.000 0.915 54 V CB 0.137 31.934 31.823 -0.043 0.000 0.988 54 V HN -0.206 7.805 8.190 0.013 0.186 0.466 55 S N 7.083 122.789 115.700 0.010 0.000 2.542 55 S HA 0.306 4.782 4.470 0.012 0.000 0.293 55 S C 0.069 174.673 174.600 0.007 0.000 1.089 55 S CA -0.649 57.558 58.200 0.012 0.000 0.961 55 S CB 2.517 65.729 63.200 0.021 0.000 1.062 55 S HN 0.188 8.503 8.310 0.009 0.000 0.483 56 G N 3.059 111.863 108.800 0.006 0.000 2.176 56 G HA2 -0.203 3.760 3.960 0.005 0.000 0.232 56 G HA3 -0.203 3.759 3.960 0.004 0.000 0.232 56 G C -0.522 174.379 174.900 0.002 0.000 0.986 56 G CA -0.096 45.007 45.100 0.004 0.000 0.643 56 G HN 0.356 8.650 8.290 0.007 0.000 0.522 57 c N 1.128 119.729 118.600 0.002 0.000 2.242 57 c HA 0.246 4.818 4.570 0.002 0.000 0.317 57 c C 0.442 174.535 174.090 0.005 0.000 1.087 57 c CA -1.525 54.805 56.329 0.002 0.000 1.535 57 c CB -1.217 41.291 42.510 -0.003 0.000 1.893 57 c HN -0.014 8.155 8.230 0.002 0.062 0.426 58 S N 6.232 121.937 115.700 0.007 0.000 2.406 58 S HA -0.205 4.271 4.470 0.010 0.000 0.228 58 S C 1.356 175.963 174.600 0.012 0.000 1.020 58 S CA 2.448 60.653 58.200 0.009 0.000 0.965 58 S CB -0.002 63.203 63.200 0.008 0.000 0.798 58 S HN 0.611 8.924 8.310 0.006 0.000 0.488 59 A N 1.046 123.874 122.820 0.012 0.000 2.084 59 A HA -0.151 4.178 4.320 0.015 0.000 0.221 59 A C 0.861 178.458 177.584 0.021 0.000 1.161 59 A CA 2.360 54.406 52.037 0.015 0.000 0.653 59 A CB -0.670 18.338 19.000 0.014 0.000 0.802 59 A HN 0.443 8.579 8.150 0.009 0.019 0.457 60 I N -11.198 109.383 120.570 0.019 0.000 4.018 60 I HA 0.432 4.623 4.170 0.035 0.000 0.337 60 I C 0.553 176.686 176.117 0.026 0.000 1.327 60 I CA -0.703 60.613 61.300 0.026 0.000 1.100 60 I CB 0.620 38.630 38.000 0.018 0.000 1.025 60 I HN -0.866 7.311 8.210 0.014 0.042 0.396 61 E N 3.753 123.965 120.200 0.021 0.000 2.058 61 E HA -0.416 3.945 4.350 0.019 0.000 0.194 61 E C 2.040 178.657 176.600 0.028 0.000 0.997 61 E CA 3.951 60.363 56.400 0.021 0.000 0.801 61 E CB -0.252 29.458 29.700 0.016 0.000 0.746 61 E HN 0.139 8.302 8.360 0.018 0.208 0.450 62 K N -2.299 118.119 120.400 0.030 0.000 2.097 62 K HA -0.262 4.077 4.320 0.032 0.000 0.206 62 K C 2.311 178.943 176.600 0.054 0.000 1.049 62 K CA 3.319 59.628 56.287 0.037 0.000 0.933 62 K CB -0.262 32.259 32.500 0.034 0.000 0.717 62 K HN -0.361 7.905 8.250 0.027 0.000 0.442 63 T N 1.349 115.938 114.554 0.059 0.000 2.720 63 T HA -0.397 4.011 4.350 0.096 0.000 0.268 63 T C 2.219 176.976 174.700 0.095 0.000 1.037 63 T CA 4.487 66.637 62.100 0.083 0.000 1.144 63 T CB -0.814 68.102 68.868 0.079 0.000 0.864 63 T HN -0.122 8.053 8.240 0.049 0.095 0.444 64 Q N 0.350 120.192 119.800 0.070 0.000 2.124 64 Q HA -0.474 3.915 4.340 0.082 0.000 0.202 64 Q C 2.599 178.642 176.000 0.072 0.000 0.977 64 Q CA 3.715 59.558 55.803 0.067 0.000 0.850 64 Q CB -0.440 28.321 28.738 0.038 0.000 0.901 64 Q HN -0.195 8.023 8.270 0.054 0.085 0.429 65 R N -0.844 119.692 120.500 0.059 0.000 2.073 65 R HA -0.295 4.066 4.340 0.035 0.000 0.234 65 R C 2.709 179.056 176.300 0.078 0.000 1.134 65 R CA 3.625 59.755 56.100 0.050 0.000 0.952 65 R CB -0.012 30.309 30.300 0.034 0.000 0.850 65 R HN -0.691 7.519 8.270 0.052 0.092 0.433 66 M N -0.821 118.845 119.600 0.110 0.000 2.117 66 M HA -0.393 4.159 4.480 0.119 0.000 0.262 66 M C 2.593 179.074 176.300 0.301 0.000 1.065 66 M CA 3.929 59.332 55.300 0.172 0.000 1.114 66 M CB 0.055 32.769 32.600 0.190 0.000 1.361 66 M HN -0.292 8.057 8.290 0.099 0.000 0.408 67 L N -1.969 119.430 121.223 0.294 0.000 2.046 67 L HA -0.404 4.316 4.340 0.633 0.000 0.208 67 L C 2.466 179.532 176.870 0.326 0.000 1.077 67 L CA 2.738 57.825 54.840 0.411 0.000 0.747 67 L CB -0.642 41.591 42.059 0.289 0.000 0.896 67 L HN 0.067 8.419 8.230 0.214 0.006 0.432 68 S N -0.108 115.689 115.700 0.162 0.000 2.383 68 S HA -0.304 4.291 4.470 0.044 -0.099 0.229 68 S C 2.807 177.420 174.600 0.022 0.000 1.030 68 S CA 3.795 62.033 58.200 0.062 0.000 1.002 68 S CB -0.232 62.975 63.200 0.011 0.000 0.829 68 S HN -0.076 8.226 8.310 0.138 0.091 0.467 69 G N 0.628 109.420 108.800 -0.013 0.000 2.475 69 G HA2 -0.263 3.586 3.960 -0.186 0.000 0.220 69 G HA3 -0.263 3.506 3.960 -0.319 0.000 0.220 69 G C 0.149 174.810 174.900 -0.398 0.000 1.125 69 G CA 2.139 47.102 45.100 -0.227 0.000 0.755 69 G HN -0.402 7.811 8.290 0.051 0.107 0.565 70 F N -2.565 117.297 119.950 -0.146 0.000 2.749 70 F HA 0.185 4.562 4.527 -0.250 0.000 0.300 70 F C -0.819 174.910 175.800 -0.118 0.000 1.103 70 F CA 0.064 57.892 58.000 -0.285 0.000 1.342 70 F CB 1.275 39.746 39.000 -0.882 0.000 1.098 70 F HN -0.709 7.562 8.300 0.199 0.148 0.586 71 c N 1.925 120.588 118.600 0.105 0.000 2.978 71 c HA 0.493 5.155 4.570 0.153 0.000 0.274 71 c C -2.094 171.998 174.090 0.003 0.000 1.087 71 c CA -3.435 52.950 56.329 0.094 0.000 1.453 71 c CB -0.136 42.425 42.510 0.085 0.000 1.838 71 c HN 0.015 8.056 8.230 0.079 0.236 0.470 72 P HA -0.080 4.331 4.420 -0.015 0.000 0.225 72 P C -1.395 175.929 177.300 0.040 0.000 1.148 72 P CA 0.724 63.835 63.100 0.019 0.000 0.779 72 P CB -0.098 31.622 31.700 0.033 0.000 0.780 73 H N -0.070 119.016 119.070 0.026 0.000 2.652 73 H HA 0.170 4.733 4.556 0.010 0.000 0.298 73 H C -0.841 174.499 175.328 0.020 0.000 1.076 73 H CA -1.198 54.861 56.048 0.019 0.000 1.360 73 H CB 0.152 29.928 29.762 0.022 0.000 1.421 73 H HN -0.373 7.948 8.280 0.151 0.050 0.464 74 K N 5.722 126.082 120.400 -0.067 0.000 2.219 74 K HA 0.066 4.286 4.320 -0.167 0.000 0.258 74 K C -0.923 175.647 176.600 -0.049 0.000 1.008 74 K CA -0.039 56.187 56.287 -0.102 0.000 0.928 74 K CB 0.971 33.448 32.500 -0.039 0.000 0.983 74 K HN 0.205 8.469 8.250 0.023 0.000 0.484 75 V N 0.636 120.507 119.914 -0.072 0.000 2.638 75 V HA 0.186 4.296 4.120 -0.017 0.000 0.306 75 V C -0.422 175.612 176.094 -0.100 0.000 1.052 75 V CA -0.745 61.523 62.300 -0.053 0.000 0.885 75 V CB 1.552 33.359 31.823 -0.028 0.000 0.999 75 V HN 0.178 8.316 8.190 -0.086 0.000 0.424 76 S N 5.900 121.506 115.700 -0.157 0.000 2.687 76 S HA 0.265 4.673 4.470 -0.102 0.000 0.283 76 S C 0.439 174.866 174.600 -0.288 0.000 1.170 76 S CA -1.126 56.976 58.200 -0.163 0.000 1.008 76 S CB 2.247 65.367 63.200 -0.133 0.000 1.026 76 S HN 0.040 8.249 8.310 -0.168 0.000 0.541 77 A N 0.163 122.884 122.820 -0.164 0.000 2.259 77 A HA -0.114 4.187 4.320 -0.032 0.000 0.212 77 A C 0.089 177.544 177.584 -0.215 0.000 1.178 77 A CA 1.623 53.605 52.037 -0.092 0.000 0.734 77 A CB -0.662 18.370 19.000 0.053 0.000 0.774 77 A HN 0.567 8.662 8.150 -0.091 0.000 0.481 78 G N -3.608 104.970 108.800 -0.369 0.000 2.747 78 G HA2 0.102 4.036 3.960 -0.044 0.000 0.202 78 G HA3 0.102 3.980 3.960 -0.137 0.000 0.202 78 G C -0.538 174.048 174.900 -0.524 0.000 1.090 78 G CA -0.222 44.717 45.100 -0.268 0.000 0.779 78 G HN -0.532 7.442 8.290 -0.329 0.119 0.535 79 Q N 0.772 120.187 119.800 -0.642 0.000 2.274 79 Q HA 0.034 4.221 4.340 -0.255 0.000 0.256 79 Q C -1.301 174.249 176.000 -0.750 0.000 0.927 79 Q CA -0.360 55.165 55.803 -0.465 0.000 0.939 79 Q CB 0.915 29.522 28.738 -0.219 0.000 1.201 79 Q HN -0.476 7.361 8.270 -0.551 0.102 0.426 80 F N 3.182 123.170 119.950 0.063 0.000 2.588 80 F HA 0.190 4.747 4.527 0.051 0.000 0.314 80 F C -0.585 175.317 175.800 0.170 0.000 1.069 80 F CA -0.923 57.124 58.000 0.078 0.000 0.931 80 F CB 3.264 42.287 39.000 0.039 0.000 1.260 80 F HN 0.153 8.483 8.300 0.051 0.000 0.465 81 S N 1.515 117.365 115.700 0.250 0.000 2.931 81 S HA 0.248 4.870 4.470 0.253 0.000 0.251 81 S C 0.409 174.648 174.600 -0.601 0.000 1.078 81 S CA 1.022 59.239 58.200 0.028 0.000 0.835 81 S CB 1.746 64.970 63.200 0.040 0.000 0.798 81 S HN 0.920 9.809 8.310 0.238 -0.437 0.495 82 S N 1.548 117.044 115.700 -0.339 0.000 2.556 82 S HA 0.010 4.184 4.470 -0.494 0.000 0.216 82 S C 0.230 174.604 174.600 -0.375 0.000 0.970 82 S CA 0.213 58.184 58.200 -0.382 0.000 0.912 82 S CB -0.072 63.053 63.200 -0.125 0.000 0.790 82 S HN 0.077 8.966 8.310 -0.097 -0.637 0.504 83 L N 0.922 121.943 121.223 -0.336 0.000 2.715 83 L HA -0.024 4.090 4.340 -0.377 0.000 0.238 83 L C -0.009 176.770 176.870 -0.153 0.000 1.212 83 L CA -0.179 54.443 54.840 -0.363 0.000 1.017 83 L CB -0.992 40.686 42.059 -0.635 0.000 1.269 83 L HN -0.768 7.264 8.230 -0.249 0.049 0.452 84 H N -2.770 116.204 119.070 -0.161 0.000 2.436 84 H HA -0.037 4.435 4.556 -0.140 0.000 0.294 84 H C 0.843 176.103 175.328 -0.112 0.000 1.048 84 H CA -0.219 55.757 56.048 -0.121 0.000 1.353 84 H CB -0.093 29.634 29.762 -0.058 0.000 1.414 84 H HN 0.047 7.950 8.280 -0.433 0.117 0.536 85 V N -2.741 117.182 119.914 0.017 0.000 2.881 85 V HA 0.036 4.174 4.120 0.029 0.000 0.303 85 V C 0.721 176.814 176.094 -0.000 0.000 1.070 85 V CA -0.807 61.501 62.300 0.013 0.000 1.074 85 V CB 0.311 32.145 31.823 0.019 0.000 1.012 85 V HN -0.796 7.377 8.190 -0.029 0.000 0.482 86 R N 3.865 124.392 120.500 0.045 0.000 4.071 86 R HA 0.046 4.452 4.340 0.109 0.000 0.220 86 R C -0.929 175.482 176.300 0.185 0.000 1.614 86 R CA -0.481 55.686 56.100 0.112 0.000 1.505 86 R CB -1.133 29.222 30.300 0.091 0.000 1.384 86 R HN 0.185 8.481 8.270 0.044 0.000 0.758 87 D N 1.362 121.910 120.400 0.247 0.000 2.411 87 D HA 0.109 4.834 4.640 0.142 0.000 0.251 87 D C -0.673 175.780 176.300 0.254 0.000 1.201 87 D CA 0.177 54.312 54.000 0.224 0.000 0.996 87 D CB 1.304 42.229 40.800 0.209 0.000 1.101 87 D HN -0.531 7.929 8.370 0.237 0.052 0.504 88 T N -2.311 112.306 114.554 0.106 0.000 2.922 88 T HA 0.130 4.435 4.350 -0.075 0.000 0.285 88 T C -0.175 174.452 174.700 -0.122 0.000 1.005 88 T CA -0.339 61.743 62.100 -0.030 0.000 1.061 88 T CB 1.290 70.140 68.868 -0.030 0.000 1.007 88 T HN 0.186 8.479 8.240 0.090 0.000 0.502 89 K N 2.006 122.211 120.400 -0.325 0.000 2.154 89 K HA 0.426 4.691 4.320 -0.340 -0.149 0.264 89 K C -0.396 176.101 176.600 -0.171 0.000 1.008 89 K CA -0.248 55.814 56.287 -0.375 0.000 0.937 89 K CB 1.245 33.384 32.500 -0.601 0.000 1.002 89 K HN 0.149 8.179 8.250 -0.366 0.000 0.469 90 I N -3.689 116.823 120.570 -0.097 0.000 3.042 90 I HA 0.477 4.620 4.170 -0.044 0.000 0.310 90 I C -1.376 174.730 176.117 -0.018 0.000 1.117 90 I CA -2.434 58.849 61.300 -0.028 0.000 1.003 90 I CB 4.181 42.204 38.000 0.039 0.000 1.228 90 I HN 0.810 8.857 8.210 -0.096 0.105 0.443 91 E N 1.187 121.385 120.200 -0.004 0.000 2.413 91 E HA -0.104 4.230 4.350 -0.026 0.000 0.263 91 E C 1.364 177.990 176.600 0.044 0.000 1.015 91 E CA 0.964 57.364 56.400 -0.000 0.000 0.916 91 E CB 0.437 30.138 29.700 0.001 0.000 0.947 91 E HN 0.381 8.738 8.360 -0.004 0.000 0.440 92 V N 4.904 124.833 119.914 0.025 0.000 2.332 92 V HA -0.489 3.683 4.120 0.086 0.000 0.248 92 V C 1.384 177.549 176.094 0.119 0.000 1.055 92 V CA 4.458 66.795 62.300 0.062 0.000 1.038 92 V CB -0.741 31.082 31.823 0.000 0.000 0.651 92 V HN -0.213 7.972 8.190 -0.008 0.000 0.450 93 A N -2.780 120.081 122.820 0.068 0.000 1.927 93 A HA -0.460 3.897 4.320 0.062 0.000 0.220 93 A C 1.912 179.539 177.584 0.071 0.000 1.185 93 A CA 3.312 55.385 52.037 0.060 0.000 0.639 93 A CB -1.159 17.860 19.000 0.032 0.000 0.820 93 A HN 0.505 8.676 8.150 0.041 0.004 0.451 94 Q N -1.568 118.277 119.800 0.074 0.000 2.123 94 Q HA -0.262 4.095 4.340 0.029 0.000 0.199 94 Q C 2.219 178.265 176.000 0.076 0.000 0.966 94 Q CA 2.710 58.547 55.803 0.056 0.000 0.845 94 Q CB 0.032 28.796 28.738 0.043 0.000 0.907 94 Q HN -0.552 7.659 8.270 0.070 0.101 0.439 95 F N 2.455 122.399 119.950 -0.009 0.000 2.095 95 F HA -0.358 4.165 4.527 -0.006 0.000 0.298 95 F C 1.508 177.303 175.800 -0.007 0.000 1.104 95 F CA 3.623 61.619 58.000 -0.007 0.000 1.232 95 F CB 0.219 39.217 39.000 -0.004 0.000 0.987 95 F HN -0.260 8.110 8.300 0.261 0.087 0.475 96 V N -1.071 119.000 119.914 0.262 0.000 2.295 96 V HA -0.614 3.609 4.120 0.172 0.000 0.246 96 V C 2.049 178.135 176.094 -0.014 0.000 1.049 96 V CA 4.755 67.136 62.300 0.136 0.000 1.024 96 V CB -0.775 31.133 31.823 0.142 0.000 0.648 96 V HN 0.477 8.862 8.190 0.325 0.000 0.447 97 K N 0.001 120.398 120.400 -0.005 0.000 2.026 97 K HA -0.407 3.901 4.320 -0.021 0.000 0.208 97 K C 2.169 178.729 176.600 -0.066 0.000 1.048 97 K CA 4.163 60.433 56.287 -0.028 0.000 0.929 97 K CB -0.355 32.138 32.500 -0.012 0.000 0.713 97 K HN -0.731 7.537 8.250 0.031 0.000 0.439 98 D N -0.447 119.893 120.400 -0.100 0.000 2.123 98 D HA -0.259 4.349 4.640 -0.054 0.000 0.196 98 D C 2.413 178.638 176.300 -0.125 0.000 0.992 98 D CA 3.116 57.051 54.000 -0.108 0.000 0.833 98 D CB -0.219 40.488 40.800 -0.154 0.000 0.954 98 D HN 0.077 8.282 8.370 -0.091 0.111 0.455 99 L N 0.012 121.072 121.223 -0.272 0.000 2.093 99 L HA -0.236 3.953 4.340 -0.252 0.000 0.208 99 L C 1.134 177.938 176.870 -0.110 0.000 1.085 99 L CA 2.708 57.390 54.840 -0.263 0.000 0.755 99 L CB -0.155 41.665 42.059 -0.398 0.000 0.904 99 L HN -0.253 7.758 8.230 -0.355 0.005 0.435 100 L N -0.471 120.701 121.223 -0.084 0.000 2.043 100 L HA -0.371 3.942 4.340 -0.045 0.000 0.212 100 L C 1.659 178.501 176.870 -0.045 0.000 1.075 100 L CA 3.269 58.079 54.840 -0.049 0.000 0.752 100 L CB -0.732 41.306 42.059 -0.036 0.000 0.891 100 L HN 0.089 8.177 8.230 -0.094 0.086 0.432 101 L N -2.977 118.212 121.223 -0.056 0.000 2.042 101 L HA -0.441 3.846 4.340 -0.088 0.000 0.210 101 L C 2.430 179.210 176.870 -0.150 0.000 1.076 101 L CA 3.786 58.563 54.840 -0.105 0.000 0.749 101 L CB -1.714 40.258 42.059 -0.145 0.000 0.893 101 L HN -0.647 7.552 8.230 -0.052 0.000 0.432 102 H N -1.712 117.300 119.070 -0.096 0.000 2.389 102 H HA -0.209 4.308 4.556 -0.066 0.000 0.299 102 H C 3.043 178.327 175.328 -0.074 0.000 1.081 102 H CA 3.610 59.602 56.048 -0.093 0.000 1.345 102 H CB 0.151 29.829 29.762 -0.139 0.000 1.393 102 H HN -0.918 7.404 8.280 0.071 0.000 0.520 103 L N -1.562 119.673 121.223 0.019 0.000 1.970 103 L HA -0.369 3.979 4.340 0.012 0.000 0.212 103 L C 2.106 179.022 176.870 0.077 0.000 1.071 103 L CA 3.407 58.257 54.840 0.016 0.000 0.751 103 L CB -0.113 41.935 42.059 -0.019 0.000 0.889 103 L HN 0.211 8.362 8.230 -0.000 0.079 0.432 104 K N -3.869 116.557 120.400 0.045 0.000 2.283 104 K HA -0.333 4.061 4.320 0.123 0.000 0.202 104 K C 1.978 178.650 176.600 0.120 0.000 1.048 104 K CA 2.532 58.868 56.287 0.082 0.000 0.948 104 K CB -0.696 31.814 32.500 0.016 0.000 0.742 104 K HN -0.580 7.674 8.250 0.007 0.000 0.458 105 K N 0.757 121.182 120.400 0.042 0.000 2.026 105 K HA -0.264 4.057 4.320 0.001 0.000 0.208 105 K C 2.315 178.935 176.600 0.033 0.000 1.048 105 K CA 2.947 59.237 56.287 0.005 0.000 0.929 105 K CB -0.095 32.352 32.500 -0.087 0.000 0.713 105 K HN -0.787 7.319 8.250 0.009 0.150 0.439 106 L N -2.916 118.338 121.223 0.051 0.000 2.191 106 L HA -0.223 4.073 4.340 -0.073 0.000 0.212 106 L C 1.811 178.634 176.870 -0.078 0.000 1.103 106 L CA 2.458 57.283 54.840 -0.024 0.000 0.769 106 L CB -1.085 40.984 42.059 0.016 0.000 0.908 106 L HN -0.626 7.649 8.230 0.074 0.000 0.438 107 F N -0.885 119.056 119.950 -0.015 0.000 2.161 107 F HA -0.398 4.235 4.527 0.177 0.000 0.300 107 F C 2.441 178.234 175.800 -0.011 0.000 1.089 107 F CA 3.386 61.432 58.000 0.077 0.000 1.282 107 F CB 0.098 39.191 39.000 0.155 0.000 1.010 107 F HN -0.734 7.608 8.300 0.294 0.135 0.485 108 R N -0.754 119.737 120.500 -0.016 0.000 2.096 108 R HA -0.289 3.972 4.340 -0.132 0.000 0.235 108 R C 0.991 177.162 176.300 -0.215 0.000 1.127 108 R CA 2.701 58.735 56.100 -0.109 0.000 0.968 108 R CB -0.567 29.727 30.300 -0.009 0.000 0.861 108 R HN -0.567 7.777 8.270 0.135 0.007 0.440 109 E N -4.303 115.764 120.200 -0.222 0.000 2.489 109 E HA 0.018 4.262 4.350 -0.178 0.000 0.193 109 E C -0.069 176.315 176.600 -0.360 0.000 1.057 109 E CA -0.514 55.747 56.400 -0.233 0.000 0.866 109 E CB -0.316 29.276 29.700 -0.180 0.000 0.916 109 E HN -0.496 7.654 8.360 -0.185 0.098 0.500 110 G N -1.437 107.025 108.800 -0.563 0.000 2.200 110 G HA2 -0.437 2.957 3.960 -0.944 0.000 0.268 110 G HA3 -0.437 3.300 3.960 -0.372 0.000 0.268 110 G C -0.230 174.058 174.900 -1.019 0.000 0.986 110 G CA 0.909 45.559 45.100 -0.751 0.000 0.677 110 G HN -0.295 7.455 8.290 -0.554 0.208 0.532 111 R N 0.491 120.515 120.500 -0.793 0.000 2.408 111 R HA -0.017 4.135 4.340 -0.313 0.000 0.308 111 R C -1.358 174.629 176.300 -0.521 0.000 1.210 111 R CA -0.732 55.082 56.100 -0.476 0.000 1.115 111 R CB -0.869 29.298 30.300 -0.222 0.000 1.127 111 R HN -0.775 7.021 8.270 -0.630 0.096 0.523 112 F N 3.905 123.901 119.950 0.077 0.000 2.410 112 F HA 0.004 4.614 4.527 0.139 0.000 0.348 112 F C 0.684 176.556 175.800 0.121 0.000 1.106 112 F CA -0.030 58.045 58.000 0.126 0.000 1.163 112 F CB 0.582 39.679 39.000 0.162 0.000 1.129 112 F HN -0.362 7.828 8.300 -0.184 0.000 0.516 113 N N 0.000 118.865 118.700 0.274 0.000 1.763 113 N HA 0.000 4.867 4.740 0.212 0.000 0.220 113 N CA 0.000 53.172 53.050 0.204 0.000 0.885 113 N CB 0.000 38.603 38.487 0.194 0.000 1.341 113 N HN 0.000 8.555 8.380 0.292 0.000 0.667