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 2kfl_1_A DATA FIRST_RESID 119 DATA SEQUENCE GSVVGGLGGY MLGSAMSRPV MHFGNEYEDR YYRENQYRYP NQVMYRPIDQ DATA SEQUENCE YGSQNSFVHD cVNITVKQHT TTTTTKGENF TETDIKIMER VVEQMcITQY DATA SEQUENCE QNEYQAAQRY YN 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 119 G HA2 0.000 nan 3.960 nan 0.000 0.244 119 G HA3 0.000 3.933 3.960 -0.045 0.000 0.244 119 G C 0.000 174.876 174.900 -0.041 0.000 0.946 119 G CA 0.000 45.078 45.100 -0.036 0.000 0.502 120 S N -1.558 114.115 115.700 -0.045 0.000 2.607 120 S HA 0.142 4.584 4.470 -0.047 0.000 0.273 120 S C -1.798 172.768 174.600 -0.057 0.000 1.148 120 S CA -0.194 57.979 58.200 -0.045 0.000 0.833 120 S CB 1.861 65.044 63.200 -0.029 0.000 1.130 120 S HN -0.418 7.864 8.310 -0.046 0.000 0.470 121 V N 0.507 120.387 119.914 -0.057 0.000 3.102 121 V HA 0.356 4.446 4.120 -0.050 0.000 0.312 121 V C -1.069 175.008 176.094 -0.029 0.000 1.135 121 V CA -1.857 60.410 62.300 -0.055 0.000 1.022 121 V CB 3.565 35.333 31.823 -0.093 0.000 1.056 121 V HN -0.128 8.032 8.190 -0.051 0.000 0.436 122 V N 6.143 126.048 119.914 -0.014 0.000 2.519 122 V HA -0.306 3.810 4.120 -0.006 0.000 0.258 122 V C 0.516 176.606 176.094 -0.008 0.000 0.989 122 V CA 0.882 63.179 62.300 -0.005 0.000 1.170 122 V CB -0.570 31.256 31.823 0.005 0.000 1.066 122 V HN 0.388 8.572 8.190 -0.010 0.000 0.469 123 G N 5.491 114.284 108.800 -0.011 0.000 2.175 123 G HA2 -0.259 3.694 3.960 -0.011 0.000 0.265 123 G HA3 -0.259 3.696 3.960 -0.009 0.000 0.265 123 G C -0.771 174.121 174.900 -0.014 0.000 0.979 123 G CA -0.166 44.928 45.100 -0.011 0.000 0.663 123 G HN -0.110 8.152 8.290 -0.013 0.020 0.533 124 G N -1.908 106.881 108.800 -0.019 0.000 2.334 124 G HA2 -0.215 3.727 3.960 -0.030 0.000 0.566 124 G HA3 -0.215 3.735 3.960 -0.017 0.000 0.566 124 G C -2.083 172.803 174.900 -0.022 0.000 1.413 124 G CA -0.691 44.395 45.100 -0.023 0.000 0.993 124 G HN -0.845 7.360 8.290 -0.022 0.071 0.642 125 L N -0.729 120.476 121.223 -0.030 0.000 2.417 125 L HA 0.163 4.462 4.340 -0.068 0.000 0.268 125 L C 1.206 178.107 176.870 0.052 0.000 1.158 125 L CA -0.072 54.749 54.840 -0.032 0.000 0.819 125 L CB 0.955 42.973 42.059 -0.068 0.000 1.112 125 L HN 0.100 8.311 8.230 -0.032 0.000 0.458 126 G N 1.549 110.462 108.800 0.189 0.000 3.591 126 G HA2 0.039 4.050 3.960 0.085 0.000 0.282 126 G HA3 0.039 4.188 3.960 0.315 0.000 0.282 126 G C -0.381 174.587 174.900 0.114 0.000 1.238 126 G CA -0.742 44.482 45.100 0.206 0.000 0.993 126 G HN 0.542 8.946 8.290 0.190 0.000 0.542 127 G N -1.769 107.087 108.800 0.092 0.000 2.176 127 G HA2 -0.378 3.580 3.960 -0.003 0.000 0.252 127 G HA3 -0.378 3.543 3.960 -0.064 0.000 0.252 127 G C -0.472 174.387 174.900 -0.068 0.000 1.024 127 G CA 0.140 45.234 45.100 -0.011 0.000 0.755 127 G HN -0.689 7.563 8.290 0.102 0.098 0.507 128 Y N -1.268 118.939 120.300 -0.155 0.000 2.394 128 Y HA -0.112 4.378 4.550 -0.283 -0.109 0.351 128 Y C 0.342 176.112 175.900 -0.216 0.000 1.272 128 Y CA 0.531 58.504 58.100 -0.212 0.000 1.508 128 Y CB 0.905 39.270 38.460 -0.159 0.000 1.369 128 Y HN -0.507 7.973 8.280 0.353 0.012 0.639 129 M N -2.750 116.735 119.600 -0.193 0.000 2.550 129 M HA 0.391 4.849 4.480 -0.037 0.000 0.292 129 M C -1.652 174.654 176.300 0.009 0.000 1.221 129 M CA -0.936 54.282 55.300 -0.136 0.000 0.873 129 M CB 3.727 36.194 32.600 -0.222 0.000 1.727 129 M HN 0.632 8.704 8.290 -0.363 0.000 0.459 130 L N 1.989 123.280 121.223 0.114 0.000 2.410 130 L HA 0.135 4.744 4.340 0.232 -0.130 0.273 130 L C 1.281 178.344 176.870 0.323 0.000 1.144 130 L CA -0.186 54.777 54.840 0.205 0.000 0.863 130 L CB 0.322 42.465 42.059 0.140 0.000 1.140 130 L HN 0.553 8.827 8.230 0.073 0.000 0.463 131 G N 7.077 116.114 108.800 0.395 0.000 3.379 131 G HA2 0.022 4.294 3.960 0.520 0.000 0.253 131 G HA3 0.022 4.151 3.960 0.282 0.000 0.253 131 G C -1.177 173.846 174.900 0.204 0.000 1.262 131 G CA -0.588 44.730 45.100 0.362 0.000 0.959 131 G HN 0.520 9.027 8.290 0.361 0.000 0.524 132 S N -1.991 113.820 115.700 0.186 0.000 3.548 132 S HA -0.430 4.118 4.470 0.130 0.000 0.698 132 S C -1.225 173.448 174.600 0.121 0.000 2.212 132 S CA 0.230 58.511 58.200 0.135 0.000 2.310 132 S CB -0.128 63.139 63.200 0.112 0.000 0.322 132 S HN -0.759 7.561 8.310 0.208 0.115 1.416 133 A N 1.446 124.327 122.820 0.102 0.000 2.347 133 A HA 0.215 4.741 4.320 0.106 -0.142 0.287 133 A C 0.266 177.897 177.584 0.079 0.000 1.199 133 A CA -0.116 51.977 52.037 0.094 0.000 0.851 133 A CB 0.476 19.527 19.000 0.085 0.000 1.118 133 A HN 0.239 8.445 8.150 0.094 0.000 0.525 134 M N 4.072 123.719 119.600 0.078 0.000 2.278 134 M HA 0.154 4.667 4.480 0.056 0.000 0.227 134 M C 0.834 177.171 176.300 0.062 0.000 1.138 134 M CA -1.083 54.255 55.300 0.063 0.000 1.014 134 M CB 0.973 33.609 32.600 0.060 0.000 1.289 134 M HN 0.523 8.867 8.290 0.090 0.000 0.567 135 S N -0.935 114.797 115.700 0.054 0.000 2.634 135 S HA 0.106 4.609 4.470 0.056 0.000 0.261 135 S C -0.941 173.701 174.600 0.070 0.000 1.271 135 S CA -0.378 57.856 58.200 0.056 0.000 0.985 135 S CB 0.806 64.034 63.200 0.046 0.000 0.968 135 S HN -0.178 8.161 8.310 0.048 0.000 0.568 136 R N 1.215 121.762 120.500 0.079 0.000 2.235 136 R HA 0.274 4.683 4.340 0.116 0.000 0.338 136 R C -1.312 175.050 176.300 0.104 0.000 1.087 136 R CA -2.046 54.117 56.100 0.104 0.000 0.948 136 R CB -1.187 29.178 30.300 0.108 0.000 1.099 136 R HN 0.181 8.493 8.270 0.070 0.000 0.483 137 P HA 0.211 4.668 4.420 0.063 0.000 0.275 137 P C -0.634 176.727 177.300 0.102 0.000 1.266 137 P CA -0.692 62.449 63.100 0.068 0.000 0.793 137 P CB 1.245 32.956 31.700 0.020 0.000 1.074 138 V N -3.676 116.268 119.914 0.051 0.000 3.751 138 V HA -0.098 4.111 4.120 0.148 0.000 0.279 138 V C -0.681 175.169 176.094 -0.406 0.000 1.010 138 V CA -0.205 62.073 62.300 -0.037 0.000 1.015 138 V CB 0.428 32.262 31.823 0.018 0.000 1.240 138 V HN -0.183 8.035 8.190 0.047 0.000 0.438 139 M N -1.786 117.261 119.600 -0.921 0.000 2.284 139 M HA 0.203 4.168 4.480 -0.857 0.000 0.281 139 M C -2.905 172.667 176.300 -1.214 0.000 1.083 139 M CA 0.224 54.782 55.300 -1.236 0.000 0.965 139 M CB 3.134 34.427 32.600 -2.178 0.000 1.717 139 M HN 0.044 7.771 8.290 -0.940 0.000 0.479 140 H N 5.670 124.324 119.070 -0.693 0.000 2.991 140 H HA 0.503 5.125 4.556 -0.299 -0.245 0.304 140 H C -0.966 174.060 175.328 -0.504 0.000 1.040 140 H CA -0.966 54.826 56.048 -0.428 0.000 1.410 140 H CB 0.680 30.303 29.762 -0.232 0.000 1.529 140 H HN 0.340 8.246 8.280 -0.623 0.000 0.509 141 F N 1.972 121.871 119.950 -0.085 0.000 2.416 141 F HA -0.039 4.437 4.527 -0.084 0.000 0.296 141 F C 1.335 177.121 175.800 -0.022 0.000 1.099 141 F CA 0.853 58.807 58.000 -0.078 0.000 1.427 141 F CB 0.611 39.537 39.000 -0.124 0.000 1.079 141 F HN -0.081 8.541 8.300 -0.099 -0.381 0.536 142 G N -2.623 106.275 108.800 0.163 0.000 2.132 142 G HA2 -0.413 3.612 3.960 0.109 0.000 0.228 142 G HA3 -0.413 3.599 3.960 0.087 0.000 0.228 142 G C -0.807 174.167 174.900 0.122 0.000 1.000 142 G CA -0.095 45.075 45.100 0.118 0.000 0.693 142 G HN -0.079 8.665 8.290 0.191 -0.340 0.515 143 N N -0.559 118.231 118.700 0.151 0.000 2.879 143 N HA 0.260 5.066 4.740 0.110 0.000 0.329 143 N C -1.281 174.308 175.510 0.132 0.000 1.337 143 N CA -1.588 51.537 53.050 0.125 0.000 0.844 143 N CB 1.366 39.913 38.487 0.101 0.000 1.236 143 N HN -0.134 8.738 8.380 0.197 -0.374 0.601 144 E N -1.286 118.997 120.200 0.138 0.000 2.364 144 E HA 0.014 4.447 4.350 0.139 0.000 0.203 144 E C 1.036 177.743 176.600 0.178 0.000 0.888 144 E CA 1.925 58.413 56.400 0.147 0.000 0.989 144 E CB 0.699 30.478 29.700 0.131 0.000 0.985 144 E HN 0.438 8.888 8.360 0.149 0.000 0.499 145 Y N 0.472 120.821 120.300 0.080 0.000 2.153 145 Y HA -0.123 4.491 4.550 0.108 0.000 0.289 145 Y C 1.596 177.560 175.900 0.107 0.000 1.119 145 Y CA 2.434 60.587 58.100 0.087 0.000 1.116 145 Y CB -0.518 37.971 38.460 0.049 0.000 1.004 145 Y HN -0.229 8.217 8.280 0.277 0.000 0.501 146 E N -0.624 119.090 120.200 -0.811 0.000 2.077 146 E HA -0.343 3.185 4.350 -1.369 0.000 0.193 146 E C 2.208 178.691 176.600 -0.196 0.000 0.989 146 E CA 3.810 59.608 56.400 -1.004 0.000 0.800 146 E CB -0.775 28.200 29.700 -1.209 0.000 0.746 146 E HN 0.542 8.579 8.360 -0.538 0.000 0.452 147 D N -1.362 119.115 120.400 0.127 0.000 2.097 147 D HA -0.283 4.613 4.640 0.427 0.000 0.195 147 D C 2.701 179.160 176.300 0.265 0.000 0.989 147 D CA 3.957 58.133 54.000 0.293 0.000 0.827 147 D CB -0.372 40.553 40.800 0.208 0.000 0.966 147 D HN 0.161 8.557 8.370 0.043 0.000 0.456 148 R N 0.781 121.402 120.500 0.201 0.000 2.070 148 R HA -0.344 4.099 4.340 0.172 0.000 0.233 148 R C 1.567 178.008 176.300 0.235 0.000 1.137 148 R CA 3.364 59.580 56.100 0.194 0.000 0.945 148 R CB -0.190 30.215 30.300 0.174 0.000 0.845 148 R HN 0.055 8.313 8.270 0.165 0.111 0.430 149 Y N 0.364 120.719 120.300 0.092 0.000 2.151 149 Y HA -0.444 4.176 4.550 0.115 0.000 0.284 149 Y C 2.082 178.092 175.900 0.184 0.000 1.166 149 Y CA 3.564 61.725 58.100 0.102 0.000 1.163 149 Y CB -0.216 38.240 38.460 -0.005 0.000 0.974 149 Y HN 0.101 8.443 8.280 0.286 0.109 0.511 150 Y N -0.979 119.547 120.300 0.377 0.000 2.070 150 Y HA -0.525 4.346 4.550 0.533 0.000 0.280 150 Y C 2.088 178.185 175.900 0.329 0.000 1.148 150 Y CA 3.963 62.283 58.100 0.365 0.000 1.125 150 Y CB -0.052 38.543 38.460 0.226 0.000 0.975 150 Y HN 0.100 8.686 8.280 0.510 0.000 0.492 151 R N -1.806 118.752 120.500 0.097 0.000 2.091 151 R HA -0.407 3.826 4.340 -0.179 0.000 0.238 151 R C 2.919 179.205 176.300 -0.022 0.000 1.136 151 R CA 3.540 59.630 56.100 -0.017 0.000 0.959 151 R CB -0.248 30.122 30.300 0.116 0.000 0.856 151 R HN -0.435 7.964 8.270 0.329 0.068 0.437 152 E N -3.187 117.034 120.200 0.035 0.000 2.267 152 E HA -0.271 4.086 4.350 0.012 0.000 0.197 152 E C 0.463 177.091 176.600 0.046 0.000 0.998 152 E CA 2.593 59.003 56.400 0.017 0.000 0.830 152 E CB -0.074 29.608 29.700 -0.029 0.000 0.751 152 E HN 0.131 8.542 8.360 0.086 0.000 0.491 153 N N -3.730 114.974 118.700 0.006 0.000 2.305 153 N HA 0.315 5.080 4.740 0.041 0.000 0.248 153 N C 0.764 176.012 175.510 -0.437 0.000 1.290 153 N CA -0.151 52.789 53.050 -0.183 0.000 0.873 153 N CB 2.029 40.328 38.487 -0.312 0.000 1.261 153 N HN -0.439 7.774 8.380 0.012 0.175 0.504 154 Q N 0.431 120.113 119.800 -0.197 0.000 2.297 154 Q HA -0.295 3.874 4.340 -0.285 0.000 0.208 154 Q C 0.442 176.372 176.000 -0.117 0.000 0.981 154 Q CA 3.107 58.755 55.803 -0.257 0.000 0.876 154 Q CB -0.527 28.029 28.738 -0.304 0.000 0.921 154 Q HN -0.594 7.522 8.270 -0.100 0.094 0.446 155 Y N -4.750 115.428 120.300 -0.204 0.000 2.263 155 Y HA -0.174 4.320 4.550 -0.095 0.000 0.292 155 Y C 0.584 176.359 175.900 -0.208 0.000 1.130 155 Y CA 0.717 58.722 58.100 -0.157 0.000 1.179 155 Y CB -0.870 37.507 38.460 -0.138 0.000 0.998 155 Y HN -0.475 7.907 8.280 0.253 0.050 0.532 156 R N -2.545 117.219 120.500 -1.227 0.000 2.092 156 R HA -0.227 3.629 4.340 -0.807 0.000 0.231 156 R C 0.819 176.755 176.300 -0.607 0.000 1.119 156 R CA 1.047 56.520 56.100 -1.045 0.000 0.970 156 R CB 0.066 29.589 30.300 -1.294 0.000 0.864 156 R HN -0.531 6.681 8.270 -1.571 0.115 0.440 157 Y N -0.876 119.320 120.300 -0.173 0.000 2.526 157 Y HA -0.036 4.550 4.550 0.059 0.000 0.330 157 Y C -1.703 174.177 175.900 -0.033 0.000 1.156 157 Y CA -1.767 56.323 58.100 -0.017 0.000 1.419 157 Y CB -1.353 37.149 38.460 0.071 0.000 1.250 157 Y HN -0.862 6.844 8.280 -0.956 0.000 0.540 158 P HA 0.096 4.512 4.420 -0.007 0.000 0.271 158 P C -0.726 176.620 177.300 0.076 0.000 1.233 158 P CA -0.382 62.704 63.100 -0.024 0.000 0.789 158 P CB 1.407 32.948 31.700 -0.266 0.000 0.951 159 N N -2.761 115.989 118.700 0.084 0.000 2.328 159 N HA 0.108 4.911 4.740 0.105 0.000 0.247 159 N C -1.079 174.497 175.510 0.111 0.000 1.165 159 N CA -0.794 52.315 53.050 0.099 0.000 0.873 159 N CB 0.809 39.350 38.487 0.090 0.000 1.125 159 N HN 0.320 8.745 8.380 0.075 0.000 0.513 160 Q N -1.906 117.975 119.800 0.134 0.000 2.456 160 Q HA 0.422 4.856 4.340 0.157 0.000 0.283 160 Q C -1.500 174.632 176.000 0.219 0.000 1.084 160 Q CA -1.274 54.634 55.803 0.175 0.000 0.801 160 Q CB 4.895 33.754 28.738 0.201 0.000 1.434 160 Q HN -0.649 7.613 8.270 0.122 0.081 0.419 161 V N -6.814 113.240 119.914 0.234 0.000 3.160 161 V HA 0.369 4.654 4.120 0.274 0.000 0.310 161 V C -2.376 173.900 176.094 0.303 0.000 1.181 161 V CA -2.796 59.662 62.300 0.263 0.000 1.047 161 V CB 3.289 35.260 31.823 0.246 0.000 1.068 161 V HN 0.238 8.563 8.190 0.224 0.000 0.441 162 M N -0.657 119.128 119.600 0.309 0.000 2.591 162 M HA 0.883 5.799 4.480 0.456 -0.162 0.306 162 M C -1.706 174.895 176.300 0.502 0.000 1.190 162 M CA -1.118 54.403 55.300 0.369 0.000 0.889 162 M CB 4.323 37.036 32.600 0.190 0.000 1.728 162 M HN 0.456 8.906 8.290 0.267 0.000 0.458 163 Y N -3.487 116.971 120.300 0.263 0.000 2.670 163 Y HA 0.436 5.080 4.550 0.156 0.000 0.334 163 Y C -3.213 172.453 175.900 -0.390 0.000 1.185 163 Y CA -1.642 56.460 58.100 0.004 0.000 1.053 163 Y CB 1.853 40.200 38.460 -0.188 0.000 1.298 163 Y HN 0.895 9.280 8.280 0.175 0.000 0.459 164 R N -0.507 119.498 120.500 -0.825 0.000 2.598 164 R HA 0.454 4.128 4.340 -1.110 0.000 0.279 164 R C -1.776 174.222 176.300 -0.503 0.000 0.984 164 R CA -3.570 51.930 56.100 -0.999 0.000 0.999 164 R CB 2.142 31.733 30.300 -1.182 0.000 1.114 164 R HN -0.054 7.889 8.270 -0.545 0.000 0.493 165 P HA 0.190 4.852 4.420 0.138 -0.159 0.269 165 P C 1.340 178.679 177.300 0.065 0.000 1.209 165 P CA -0.558 62.505 63.100 -0.062 0.000 0.776 165 P CB 0.821 32.462 31.700 -0.098 0.000 0.876 166 I N -2.460 118.333 120.570 0.371 0.000 2.530 166 I HA -0.438 4.199 4.170 0.777 0.000 0.257 166 I C 1.257 177.537 176.117 0.273 0.000 1.179 166 I CA 2.875 64.471 61.300 0.494 0.000 1.440 166 I CB -0.844 37.490 38.000 0.557 0.000 1.087 166 I HN -0.351 8.344 8.210 0.435 -0.224 0.440 167 D N 0.245 120.714 120.400 0.116 0.000 2.192 167 D HA -0.418 4.253 4.640 0.051 0.000 0.189 167 D C 1.210 177.476 176.300 -0.057 0.000 1.007 167 D CA 2.815 56.827 54.000 0.019 0.000 0.859 167 D CB -0.400 40.383 40.800 -0.028 0.000 0.936 167 D HN 0.076 8.492 8.370 0.122 0.027 0.447 168 Q N -2.632 117.020 119.800 -0.247 0.000 2.124 168 Q HA -0.241 3.945 4.340 -0.257 0.000 0.202 168 Q C 0.740 176.611 176.000 -0.215 0.000 0.977 168 Q CA 1.706 57.275 55.803 -0.391 0.000 0.850 168 Q CB 0.833 29.061 28.738 -0.850 0.000 0.901 168 Q HN -0.044 7.911 8.270 -0.315 0.126 0.429 169 Y N -4.122 116.159 120.300 -0.032 0.000 3.197 169 Y HA 0.124 4.657 4.550 -0.029 0.000 0.255 169 Y C -1.096 174.795 175.900 -0.014 0.000 2.243 169 Y CA -2.068 56.013 58.100 -0.032 0.000 0.879 169 Y CB 0.497 38.926 38.460 -0.053 0.000 1.599 169 Y HN -0.666 7.609 8.280 0.047 0.033 0.518 170 G N -0.998 107.926 108.800 0.207 0.000 3.246 170 G HA2 -0.061 3.952 3.960 0.087 0.000 0.234 170 G HA3 -0.061 3.961 3.960 0.103 0.000 0.234 170 G C -2.071 172.779 174.900 -0.084 0.000 3.750 170 G CA -0.257 44.882 45.100 0.064 0.000 0.588 170 G HN -0.283 8.054 8.290 0.078 0.000 0.345 171 S N -1.260 114.248 115.700 -0.320 0.000 2.596 171 S HA 0.225 4.599 4.470 -0.160 0.000 0.270 171 S C -0.826 173.447 174.600 -0.545 0.000 1.155 171 S CA -1.487 56.528 58.200 -0.309 0.000 0.827 171 S CB 2.253 65.301 63.200 -0.254 0.000 1.130 171 S HN -0.790 7.186 8.310 -0.556 0.000 0.467 172 Q N 0.631 120.291 119.800 -0.233 0.000 2.013 172 Q HA -0.171 4.004 4.340 -0.276 0.000 0.195 172 Q C 1.365 177.230 176.000 -0.225 0.000 0.974 172 Q CA 2.761 58.461 55.803 -0.171 0.000 0.826 172 Q CB 0.027 28.769 28.738 0.007 0.000 0.895 172 Q HN 0.516 8.707 8.270 -0.132 0.000 0.448 173 N N -0.996 117.578 118.700 -0.211 0.000 2.061 173 N HA -0.293 4.332 4.740 -0.191 0.000 0.193 173 N C 1.774 176.976 175.510 -0.513 0.000 1.030 173 N CA 3.912 56.771 53.050 -0.318 0.000 0.856 173 N CB -0.926 37.366 38.487 -0.326 0.000 1.023 173 N HN 0.324 8.607 8.380 -0.161 0.000 0.424 174 S N -1.422 114.030 115.700 -0.414 0.000 2.402 174 S HA -0.230 4.034 4.470 -0.344 0.000 0.229 174 S C 1.841 176.272 174.600 -0.281 0.000 1.021 174 S CA 3.503 61.512 58.200 -0.318 0.000 0.974 174 S CB -0.462 62.633 63.200 -0.176 0.000 0.800 174 S HN 0.202 8.304 8.310 -0.347 0.000 0.484 175 F N 4.610 124.107 119.950 -0.755 0.000 2.051 175 F HA -0.318 3.683 4.527 -0.877 0.000 0.296 175 F C 1.076 176.766 175.800 -0.183 0.000 1.122 175 F CA 3.038 60.590 58.000 -0.746 0.000 1.201 175 F CB -0.101 38.313 39.000 -0.977 0.000 0.978 175 F HN -0.714 7.278 8.300 -0.472 0.024 0.472 176 V N -0.498 119.551 119.914 0.224 0.000 2.231 176 V HA -0.723 3.599 4.120 0.336 0.000 0.250 176 V C 2.249 178.522 176.094 0.297 0.000 1.058 176 V CA 5.053 67.512 62.300 0.264 0.000 1.022 176 V CB -0.967 30.968 31.823 0.186 0.000 0.640 176 V HN 0.578 8.688 8.190 0.048 0.109 0.445 177 H N -0.777 118.342 119.070 0.081 0.000 2.319 177 H HA -0.430 4.160 4.556 0.056 0.000 0.299 177 H C 2.534 177.915 175.328 0.087 0.000 1.092 177 H CA 3.308 59.396 56.048 0.067 0.000 1.302 177 H CB 0.063 29.852 29.762 0.046 0.000 1.373 177 H HN 0.327 8.597 8.280 0.161 0.107 0.497 178 D N -0.981 119.567 120.400 0.248 0.000 2.123 178 D HA -0.146 4.593 4.640 0.165 0.000 0.200 178 D C 1.998 178.428 176.300 0.217 0.000 0.976 178 D CA 3.170 57.306 54.000 0.226 0.000 0.831 178 D CB 0.405 41.397 40.800 0.319 0.000 0.974 178 D HN -0.572 7.932 8.370 0.224 0.000 0.469 179 c N 1.824 120.578 118.600 0.257 0.000 2.393 179 c HA -0.249 4.660 4.570 0.344 -0.133 0.276 179 c C 2.674 176.880 174.090 0.193 0.000 1.215 179 c CA 3.267 59.761 56.329 0.275 0.000 1.743 179 c CB -1.553 41.177 42.510 0.366 0.000 2.044 179 c HN 0.471 8.744 8.230 0.246 0.105 0.464 180 V N 0.959 120.979 119.914 0.176 0.000 2.255 180 V HA -0.522 3.674 4.120 0.127 0.000 0.247 180 V C 2.218 178.345 176.094 0.055 0.000 1.051 180 V CA 4.725 67.095 62.300 0.117 0.000 1.018 180 V CB -0.879 31.006 31.823 0.103 0.000 0.641 180 V HN 0.522 8.837 8.190 0.208 0.000 0.445 181 N N -0.813 117.910 118.700 0.038 0.000 2.453 181 N HA -0.233 4.496 4.740 -0.018 0.000 0.183 181 N C 2.895 178.348 175.510 -0.096 0.000 1.041 181 N CA 3.266 56.305 53.050 -0.018 0.000 0.900 181 N CB 0.006 38.493 38.487 -0.001 0.000 0.961 181 N HN -0.213 8.159 8.380 0.079 0.056 0.443 182 I N 1.925 122.399 120.570 -0.159 0.000 2.339 182 I HA -0.245 3.734 4.170 -0.319 0.000 0.245 182 I C 0.996 176.990 176.117 -0.205 0.000 1.096 182 I CA 2.235 63.346 61.300 -0.315 0.000 1.408 182 I CB 0.137 37.708 38.000 -0.714 0.000 1.092 182 I HN 0.269 8.396 8.210 -0.090 0.029 0.423 183 T N 3.242 117.745 114.554 -0.085 0.000 2.597 183 T HA -0.564 3.733 4.350 -0.089 0.000 0.267 183 T C 1.865 176.531 174.700 -0.055 0.000 1.053 183 T CA 5.491 67.579 62.100 -0.021 0.000 1.165 183 T CB -0.145 68.810 68.868 0.144 0.000 0.863 183 T HN -0.116 8.108 8.240 -0.028 0.000 0.427 184 V N 0.747 120.659 119.914 -0.002 0.000 2.220 184 V HA -0.521 3.620 4.120 0.034 0.000 0.250 184 V C 1.160 177.158 176.094 -0.159 0.000 1.056 184 V CA 3.819 66.096 62.300 -0.038 0.000 1.016 184 V CB 0.033 31.831 31.823 -0.043 0.000 0.639 184 V HN 0.061 8.255 8.190 0.006 0.000 0.446 185 K N -1.732 118.569 120.400 -0.165 0.000 2.059 185 K HA -0.429 3.798 4.320 -0.155 0.000 0.212 185 K C 2.526 178.981 176.600 -0.242 0.000 1.050 185 K CA 2.920 59.098 56.287 -0.182 0.000 0.927 185 K CB -0.421 31.980 32.500 -0.165 0.000 0.714 185 K HN -0.387 7.785 8.250 -0.130 0.000 0.447 186 Q N -3.952 115.644 119.800 -0.340 0.000 2.077 186 Q HA -0.334 3.850 4.340 -0.261 0.000 0.206 186 Q C 2.850 178.588 176.000 -0.437 0.000 0.989 186 Q CA 2.562 58.122 55.803 -0.405 0.000 0.853 186 Q CB -0.787 27.651 28.738 -0.501 0.000 0.907 186 Q HN -0.272 7.687 8.270 -0.336 0.109 0.418 187 H N -2.782 116.181 119.070 -0.180 0.000 2.326 187 H HA 0.018 4.532 4.556 -0.069 0.000 0.301 187 H C 2.002 177.144 175.328 -0.311 0.000 1.081 187 H CA 2.039 57.924 56.048 -0.271 0.000 1.334 187 H CB 0.346 29.779 29.762 -0.548 0.000 1.385 187 H HN -0.520 7.232 8.280 -0.880 0.000 0.504 188 T N -4.516 109.854 114.554 -0.307 0.000 3.317 188 T HA 0.041 4.349 4.350 -0.069 0.000 0.250 188 T C 1.349 176.011 174.700 -0.063 0.000 1.106 188 T CA 2.062 64.062 62.100 -0.167 0.000 0.986 188 T CB -0.824 67.936 68.868 -0.180 0.000 1.010 188 T HN 0.128 8.002 8.240 -0.337 0.164 0.560 189 T N 0.777 115.293 114.554 -0.064 0.000 3.131 189 T HA 0.208 4.545 4.350 -0.023 0.000 0.283 189 T C -0.581 174.106 174.700 -0.022 0.000 0.906 189 T CA 0.769 62.842 62.100 -0.045 0.000 0.882 189 T CB 1.060 69.882 68.868 -0.076 0.000 1.208 189 T HN -0.244 7.829 8.240 -0.093 0.111 0.561 190 T N 1.432 115.982 114.554 -0.007 0.000 3.449 190 T HA 0.228 4.587 4.350 0.015 0.000 0.268 190 T C 0.777 175.517 174.700 0.067 0.000 0.996 190 T CA 1.781 63.890 62.100 0.015 0.000 1.125 190 T CB 1.727 70.587 68.868 -0.013 0.000 1.172 190 T HN -0.632 7.603 8.240 -0.009 0.000 0.430 191 T N 4.843 119.469 114.554 0.119 0.000 2.867 191 T HA -0.276 4.162 4.350 0.147 0.000 0.268 191 T C 1.897 176.720 174.700 0.206 0.000 1.057 191 T CA 4.908 67.128 62.100 0.199 0.000 1.136 191 T CB -0.372 68.704 68.868 0.348 0.000 0.874 191 T HN -0.368 7.933 8.240 0.101 0.000 0.466 192 T N 1.924 116.609 114.554 0.219 0.000 2.635 192 T HA -0.365 4.307 4.350 0.215 -0.193 0.267 192 T C 2.039 176.800 174.700 0.102 0.000 1.040 192 T CA 4.196 66.405 62.100 0.182 0.000 1.156 192 T CB -1.139 67.825 68.868 0.159 0.000 0.863 192 T HN -0.423 7.934 8.240 0.196 0.000 0.430 193 T N -1.542 113.056 114.554 0.075 0.000 3.072 193 T HA -0.168 4.209 4.350 0.046 0.000 0.266 193 T C 0.778 175.507 174.700 0.048 0.000 1.127 193 T CA 1.757 63.887 62.100 0.050 0.000 1.107 193 T CB -0.699 68.191 68.868 0.036 0.000 0.910 193 T HN 0.048 8.331 8.240 0.073 0.000 0.513 194 K N -0.463 119.973 120.400 0.061 0.000 2.444 194 K HA -0.056 4.289 4.320 0.042 0.000 0.193 194 K C -0.299 176.329 176.600 0.046 0.000 1.024 194 K CA -0.133 56.186 56.287 0.054 0.000 1.077 194 K CB 0.371 32.911 32.500 0.067 0.000 0.833 194 K HN -0.679 7.463 8.250 0.079 0.155 0.517 195 G N -1.600 107.227 108.800 0.046 0.000 2.148 195 G HA2 -0.277 3.698 3.960 0.025 0.000 0.157 195 G HA3 -0.277 3.693 3.960 0.017 0.000 0.157 195 G C -0.668 174.237 174.900 0.009 0.000 1.012 195 G CA -0.500 44.616 45.100 0.026 0.000 0.677 195 G HN -0.225 7.906 8.290 0.059 0.194 0.506 196 E N 0.266 120.485 120.200 0.031 0.000 2.318 196 E HA 0.110 4.378 4.350 -0.137 0.000 0.265 196 E C -0.860 175.739 176.600 -0.001 0.000 1.069 196 E CA -1.052 55.322 56.400 -0.044 0.000 0.893 196 E CB 1.688 31.377 29.700 -0.020 0.000 1.076 196 E HN -0.373 7.939 8.360 0.081 0.097 0.414 197 N N 2.378 121.016 118.700 -0.103 0.000 2.733 197 N HA 0.078 4.866 4.740 0.079 0.000 0.271 197 N C -1.760 173.731 175.510 -0.032 0.000 1.720 197 N CA -0.304 52.738 53.050 -0.012 0.000 0.803 197 N CB 0.631 39.107 38.487 -0.019 0.000 1.208 197 N HN 0.170 8.381 8.380 -0.282 0.000 0.498 198 F N 1.222 121.187 119.950 0.026 0.000 2.571 198 F HA 0.005 4.560 4.527 0.045 0.000 0.384 198 F C 0.710 176.546 175.800 0.060 0.000 1.058 198 F CA 0.889 58.917 58.000 0.048 0.000 1.200 198 F CB 0.255 39.293 39.000 0.064 0.000 1.077 198 F HN -0.162 8.337 8.300 0.331 0.000 0.558 199 T N 1.710 116.406 114.554 0.237 0.000 2.816 199 T HA 0.061 4.497 4.350 0.144 0.000 0.282 199 T C 0.718 175.515 174.700 0.162 0.000 0.993 199 T CA -1.724 60.480 62.100 0.174 0.000 0.994 199 T CB 1.925 70.891 68.868 0.164 0.000 1.025 199 T HN -0.207 8.180 8.240 0.244 0.000 0.529 200 E N 0.362 120.623 120.200 0.102 0.000 2.106 200 E HA -0.246 4.145 4.350 0.068 0.000 0.192 200 E C 1.705 178.325 176.600 0.033 0.000 0.984 200 E CA 3.515 59.953 56.400 0.063 0.000 0.806 200 E CB -0.058 29.665 29.700 0.039 0.000 0.750 200 E HN 0.545 8.958 8.360 0.089 0.000 0.458 201 T N -0.136 114.429 114.554 0.018 0.000 2.759 201 T HA -0.366 3.915 4.350 -0.115 0.000 0.269 201 T C 1.283 175.905 174.700 -0.130 0.000 1.042 201 T CA 4.271 66.316 62.100 -0.092 0.000 1.140 201 T CB -0.474 68.335 68.868 -0.098 0.000 0.864 201 T HN -0.004 8.267 8.240 0.051 0.000 0.455 202 D N 0.381 120.826 120.400 0.073 0.000 2.219 202 D HA -0.144 4.670 4.640 0.290 0.000 0.205 202 D C 1.616 178.076 176.300 0.267 0.000 0.970 202 D CA 3.125 57.291 54.000 0.275 0.000 0.851 202 D CB 0.154 41.200 40.800 0.410 0.000 0.943 202 D HN -0.555 7.769 8.370 0.137 0.128 0.488 203 I N 0.049 120.709 120.570 0.150 0.000 2.480 203 I HA -0.336 3.911 4.170 0.129 0.000 0.251 203 I C 1.273 177.405 176.117 0.024 0.000 1.124 203 I CA 2.472 63.827 61.300 0.092 0.000 1.444 203 I CB 0.116 38.148 38.000 0.053 0.000 1.098 203 I HN -0.383 7.696 8.210 0.106 0.195 0.428 204 K N -0.348 120.034 120.400 -0.031 0.000 2.032 204 K HA -0.353 3.942 4.320 -0.042 0.000 0.209 204 K C 2.116 178.679 176.600 -0.062 0.000 1.048 204 K CA 2.683 58.927 56.287 -0.072 0.000 0.927 204 K CB -0.719 31.695 32.500 -0.144 0.000 0.712 204 K HN -0.341 7.888 8.250 -0.036 0.000 0.441 205 I N -1.566 118.935 120.570 -0.115 0.000 2.076 205 I HA -0.504 3.789 4.170 0.205 0.000 0.237 205 I C 2.175 178.269 176.117 -0.038 0.000 1.059 205 I CA 3.427 64.710 61.300 -0.029 0.000 1.317 205 I CB 0.022 37.912 38.000 -0.183 0.000 1.037 205 I HN -0.824 7.291 8.210 -0.158 0.000 0.398 206 M N 1.241 120.802 119.600 -0.064 0.000 2.089 206 M HA -0.594 3.864 4.480 -0.036 0.000 0.257 206 M C 1.532 177.844 176.300 0.020 0.000 1.071 206 M CA 4.201 59.508 55.300 0.011 0.000 1.096 206 M CB 0.021 32.712 32.600 0.152 0.000 1.330 206 M HN -0.301 7.987 8.290 -0.005 0.000 0.403 207 E N -5.557 114.657 120.200 0.022 0.000 2.510 207 E HA -0.282 4.086 4.350 0.030 0.000 0.202 207 E C 0.934 177.540 176.600 0.011 0.000 1.072 207 E CA 1.929 58.340 56.400 0.018 0.000 0.883 207 E CB -0.424 29.278 29.700 0.002 0.000 0.818 207 E HN 0.151 8.415 8.360 0.021 0.109 0.548 208 R N -3.740 116.761 120.500 0.002 0.000 2.215 208 R HA 0.213 4.530 4.340 -0.038 0.000 0.190 208 R C 1.596 177.816 176.300 -0.133 0.000 0.968 208 R CA 1.035 57.105 56.100 -0.050 0.000 1.122 208 R CB 1.599 31.893 30.300 -0.010 0.000 1.151 208 R HN -0.215 7.847 8.270 0.006 0.213 0.582 209 V N 2.605 122.417 119.914 -0.169 0.000 2.343 209 V HA -0.306 3.659 4.120 -0.259 0.000 0.247 209 V C 1.367 177.432 176.094 -0.048 0.000 1.051 209 V CA 3.598 65.792 62.300 -0.177 0.000 1.036 209 V CB 0.190 31.909 31.823 -0.174 0.000 0.654 209 V HN -0.235 7.868 8.190 -0.145 0.000 0.451 210 V N -4.423 115.496 119.914 0.008 0.000 2.970 210 V HA -0.411 3.753 4.120 0.074 0.000 0.260 210 V C 1.164 177.297 176.094 0.064 0.000 1.100 210 V CA 3.388 65.726 62.300 0.064 0.000 1.122 210 V CB -0.580 31.305 31.823 0.104 0.000 0.721 210 V HN 0.190 8.382 8.190 0.003 0.000 0.483 211 E N 1.692 121.910 120.200 0.031 0.000 2.051 211 E HA -0.437 3.962 4.350 0.082 0.000 0.192 211 E C 1.973 178.587 176.600 0.023 0.000 0.991 211 E CA 3.709 60.133 56.400 0.039 0.000 0.799 211 E CB -0.296 29.409 29.700 0.008 0.000 0.748 211 E HN 0.231 8.414 8.360 -0.001 0.177 0.449 212 Q N -1.978 117.811 119.800 -0.018 0.000 2.124 212 Q HA -0.261 4.060 4.340 -0.032 0.000 0.202 212 Q C 2.826 178.823 176.000 -0.006 0.000 0.977 212 Q CA 2.648 58.434 55.803 -0.029 0.000 0.850 212 Q CB -0.434 28.268 28.738 -0.060 0.000 0.901 212 Q HN -0.645 7.600 8.270 -0.042 0.000 0.429 213 M N -0.174 119.438 119.600 0.020 0.000 2.099 213 M HA -0.455 4.040 4.480 0.025 0.000 0.262 213 M C 2.184 178.519 176.300 0.059 0.000 1.067 213 M CA 4.472 59.798 55.300 0.043 0.000 1.124 213 M CB -0.142 32.501 32.600 0.071 0.000 1.353 213 M HN -0.606 7.685 8.290 0.020 0.012 0.410 214 c N 0.137 118.799 118.600 0.103 0.000 2.398 214 c HA -0.319 4.393 4.570 0.236 0.000 0.276 214 c C 2.501 176.616 174.090 0.042 0.000 1.222 214 c CA 4.783 61.214 56.329 0.170 0.000 1.746 214 c CB -2.052 40.609 42.510 0.251 0.000 2.039 214 c HN 0.396 8.578 8.230 0.103 0.111 0.470 215 I N -0.167 120.404 120.570 0.001 0.000 2.151 215 I HA -0.477 3.890 4.170 -0.084 -0.248 0.243 215 I C 2.280 178.323 176.117 -0.124 0.000 1.080 215 I CA 4.226 65.487 61.300 -0.066 0.000 1.339 215 I CB -0.076 37.896 38.000 -0.046 0.000 1.039 215 I HN 0.391 8.618 8.210 0.029 0.000 0.409 216 T N 0.672 115.175 114.554 -0.086 0.000 2.867 216 T HA -0.354 3.922 4.350 -0.123 0.000 0.268 216 T C 2.143 176.770 174.700 -0.122 0.000 1.057 216 T CA 4.535 66.577 62.100 -0.097 0.000 1.136 216 T CB -0.407 68.431 68.868 -0.050 0.000 0.874 216 T HN -0.564 7.561 8.240 -0.045 0.088 0.466 217 Q N 2.029 121.766 119.800 -0.105 0.000 2.137 217 Q HA -0.213 4.060 4.340 -0.113 0.000 0.198 217 Q C 1.809 177.664 176.000 -0.241 0.000 0.960 217 Q CA 2.196 57.920 55.803 -0.132 0.000 0.847 217 Q CB -0.719 27.984 28.738 -0.059 0.000 0.915 217 Q HN 0.286 8.430 8.270 -0.055 0.093 0.448 218 Y N 1.643 121.550 120.300 -0.655 0.000 2.081 218 Y HA -0.487 3.411 4.550 -1.087 0.000 0.280 218 Y C 1.556 177.218 175.900 -0.397 0.000 1.163 218 Y CA 2.151 59.629 58.100 -1.036 0.000 1.135 218 Y CB -0.538 36.954 38.460 -1.614 0.000 0.970 218 Y HN 0.320 8.361 8.280 -0.399 0.000 0.498 219 Q N -2.249 117.209 119.800 -0.569 0.000 2.061 219 Q HA -0.508 3.451 4.340 -0.635 0.000 0.204 219 Q C 2.642 178.532 176.000 -0.182 0.000 0.984 219 Q CA 3.523 59.053 55.803 -0.454 0.000 0.846 219 Q CB -0.361 28.166 28.738 -0.352 0.000 0.902 219 Q HN -0.484 7.500 8.270 -0.477 0.000 0.421 220 N N -2.203 116.417 118.700 -0.133 0.000 2.381 220 N HA -0.233 4.484 4.740 -0.039 0.000 0.182 220 N C 1.806 177.313 175.510 -0.006 0.000 1.025 220 N CA 2.724 55.741 53.050 -0.055 0.000 0.888 220 N CB -0.487 37.972 38.487 -0.045 0.000 0.965 220 N HN -0.029 8.076 8.380 -0.163 0.177 0.438 221 E N 0.173 120.382 120.200 0.016 0.000 2.057 221 E HA -0.164 4.266 4.350 0.133 0.000 0.190 221 E C 0.942 177.619 176.600 0.128 0.000 0.969 221 E CA 1.952 58.432 56.400 0.132 0.000 0.812 221 E CB 0.496 30.360 29.700 0.272 0.000 0.777 221 E HN -0.556 7.636 8.360 -0.036 0.147 0.455 222 Y N 0.224 120.528 120.300 0.006 0.000 2.053 222 Y HA -0.473 4.114 4.550 0.061 0.000 0.277 222 Y C 1.883 177.733 175.900 -0.084 0.000 1.159 222 Y CA 3.611 61.692 58.100 -0.032 0.000 1.125 222 Y CB 0.401 38.739 38.460 -0.204 0.000 0.969 222 Y HN 0.035 8.437 8.280 0.205 0.000 0.492 223 Q N -2.140 117.670 119.800 0.017 0.000 2.096 223 Q HA -0.437 3.853 4.340 -0.083 0.000 0.204 223 Q C 2.058 177.981 176.000 -0.127 0.000 0.982 223 Q CA 3.142 58.914 55.803 -0.051 0.000 0.850 223 Q CB -0.127 28.617 28.738 0.011 0.000 0.901 223 Q HN 0.163 8.503 8.270 0.117 0.000 0.422 224 A N -4.450 118.330 122.820 -0.066 0.000 2.265 224 A HA -0.041 4.286 4.320 0.012 0.000 0.213 224 A C -0.774 176.741 177.584 -0.116 0.000 1.255 224 A CA 0.552 52.581 52.037 -0.012 0.000 0.862 224 A CB -1.233 17.812 19.000 0.074 0.000 0.852 224 A HN -0.219 7.823 8.150 -0.024 0.093 0.484 225 A N -1.752 120.820 122.820 -0.413 0.000 1.690 225 A HA 0.209 3.602 4.320 -1.544 0.000 0.213 225 A C 1.172 178.254 177.584 -0.836 0.000 1.785 225 A CA 1.649 53.214 52.037 -0.788 0.000 1.230 225 A CB 0.541 19.364 19.000 -0.295 0.000 1.175 225 A HN -0.147 7.584 8.150 -0.358 0.204 0.468 226 Q N -1.016 118.449 119.800 -0.558 0.000 2.508 226 Q HA -0.301 3.949 4.340 -0.151 0.000 0.214 226 Q C 1.591 177.497 176.000 -0.156 0.000 0.979 226 Q CA 1.740 57.338 55.803 -0.342 0.000 0.911 226 Q CB -0.557 27.844 28.738 -0.562 0.000 0.969 226 Q HN 0.219 8.116 8.270 -0.622 0.000 0.504 227 R N -2.757 117.563 120.500 -0.300 0.000 2.075 227 R HA -0.271 4.018 4.340 -0.086 0.000 0.232 227 R C 1.159 177.335 176.300 -0.205 0.000 1.126 227 R CA 2.404 58.405 56.100 -0.166 0.000 0.963 227 R CB -0.200 30.057 30.300 -0.072 0.000 0.858 227 R HN -0.492 7.519 8.270 -0.444 -0.008 0.435 228 Y N -6.832 113.351 120.300 -0.195 0.000 2.444 228 Y HA 0.168 4.435 4.550 -0.471 0.000 0.252 228 Y C -0.841 174.795 175.900 -0.440 0.000 1.091 228 Y CA -1.732 56.166 58.100 -0.336 0.000 1.276 228 Y CB 1.207 39.572 38.460 -0.158 0.000 1.170 228 Y HN -0.612 7.158 8.280 -0.850 0.000 0.517 229 Y N -0.850 119.356 120.300 -0.156 0.000 2.666 229 Y HA -0.360 4.094 4.550 -0.222 -0.037 0.047 229 Y C -0.537 175.454 175.900 0.151 0.000 1.851 229 Y CA -0.411 57.635 58.100 -0.089 0.000 1.295 229 Y CB -2.233 36.217 38.460 -0.017 0.000 1.947 229 Y HN -0.237 7.809 8.280 -0.389 0.000 0.279 230 N N 0.000 118.836 118.700 0.226 0.000 1.763 230 N HA 0.000 4.982 4.740 0.404 0.000 0.220 230 N CA 0.000 53.250 53.050 0.333 0.000 0.885 230 N CB 0.000 38.588 38.487 0.168 0.000 1.341 230 N HN 0.000 8.401 8.380 0.035 0.000 0.667