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 2cqf_1_A DATA FIRST_RESID 130 DATA SEQUENCE GSSGSSGDRC YNCGGLDHHA KECKLPPQPK KCHFCQSISH MVASCPLKAQ DATA SEQUENCE QGPSAQGSGP SSG 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 130 G HA2 0.000 nan 3.960 nan 0.000 0.244 130 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 130 G C 0.000 174.899 174.900 -0.001 0.000 0.946 130 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 131 S N 1.870 117.569 115.700 -0.002 0.000 2.434 131 S HA 0.480 4.950 4.470 -0.001 0.000 0.318 131 S C -0.925 173.673 174.600 -0.003 0.000 1.062 131 S CA 0.369 58.568 58.200 -0.002 0.000 1.116 131 S CB 0.227 63.426 63.200 -0.001 0.000 0.977 131 S HN 0.012 8.321 8.310 -0.002 0.000 0.480 132 S N 2.738 118.436 115.700 -0.003 0.000 2.599 132 S HA 0.452 4.920 4.470 -0.004 0.000 0.287 132 S C -0.378 174.219 174.600 -0.005 0.000 1.105 132 S CA -0.154 58.044 58.200 -0.004 0.000 0.899 132 S CB 1.568 64.766 63.200 -0.005 0.000 1.100 132 S HN 0.129 8.438 8.310 -0.003 0.000 0.482 133 G N 0.298 109.094 108.800 -0.006 0.000 2.619 133 G HA2 0.127 4.083 3.960 -0.008 0.000 0.305 133 G HA3 0.127 4.084 3.960 -0.006 0.000 0.305 133 G C -1.837 173.057 174.900 -0.010 0.000 1.330 133 G CA 0.111 45.207 45.100 -0.007 0.000 0.789 133 G HN -0.137 8.149 8.290 -0.007 0.000 0.487 134 S N -0.210 115.483 115.700 -0.012 0.000 2.593 134 S HA 0.355 4.817 4.470 -0.014 0.000 0.297 134 S C 1.210 175.803 174.600 -0.012 0.000 1.112 134 S CA -1.056 57.136 58.200 -0.014 0.000 1.043 134 S CB 2.462 65.650 63.200 -0.020 0.000 1.054 134 S HN -0.129 8.174 8.310 -0.011 0.000 0.516 135 S N 3.125 118.818 115.700 -0.012 0.000 2.469 135 S HA -0.083 4.382 4.470 -0.007 0.000 0.238 135 S C 0.268 174.863 174.600 -0.008 0.000 0.998 135 S CA 0.232 58.427 58.200 -0.009 0.000 0.957 135 S CB 0.299 63.494 63.200 -0.008 0.000 0.764 135 S HN 0.301 8.603 8.310 -0.013 0.000 0.514 136 G N 0.899 109.692 108.800 -0.011 0.000 2.421 136 G HA2 -0.206 3.747 3.960 -0.011 0.000 0.360 136 G HA3 -0.206 3.750 3.960 -0.006 0.000 0.360 136 G C -2.611 172.283 174.900 -0.010 0.000 1.219 136 G CA -0.796 44.298 45.100 -0.010 0.000 1.257 136 G HN -0.625 7.607 8.290 -0.014 0.049 0.609 137 D N 3.192 123.581 120.400 -0.019 0.000 2.396 137 D HA 0.122 4.757 4.640 -0.008 0.000 0.225 137 D C -0.380 175.914 176.300 -0.010 0.000 1.121 137 D CA -0.704 53.285 54.000 -0.018 0.000 0.853 137 D CB 0.462 41.239 40.800 -0.038 0.000 1.043 137 D HN -0.043 8.312 8.370 -0.025 0.000 0.500 138 R N 1.644 122.154 120.500 0.016 0.000 2.923 138 R HA 0.140 4.491 4.340 0.018 0.000 0.252 138 R C -1.198 175.147 176.300 0.075 0.000 1.130 138 R CA -2.411 53.704 56.100 0.024 0.000 1.043 138 R CB 1.373 31.673 30.300 0.000 0.000 1.205 138 R HN -0.086 8.198 8.270 0.024 0.000 0.495 139 C N 1.680 121.016 119.300 0.060 0.000 2.551 139 C HA -0.062 4.556 4.460 0.181 -0.050 0.400 139 C C 1.379 176.431 174.990 0.103 0.000 1.460 139 C CA 0.223 59.306 59.018 0.109 0.000 1.447 139 C CB -1.291 26.506 27.740 0.095 0.000 2.401 139 C HN 0.130 8.356 8.230 -0.006 0.000 0.623 140 Y N 8.034 128.334 120.300 -0.001 0.000 2.871 140 Y HA 0.003 4.550 4.550 -0.005 0.000 0.378 140 Y C -1.736 174.157 175.900 -0.012 0.000 1.069 140 Y CA -1.856 56.238 58.100 -0.010 0.000 1.662 140 Y CB -2.316 36.133 38.460 -0.018 0.000 1.561 140 Y HN 0.272 8.851 8.280 0.499 0.000 0.483 141 N N -0.287 118.253 118.700 -0.268 0.000 2.802 141 N HA 0.123 4.655 4.740 -0.347 0.000 0.254 141 N C 0.016 175.462 175.510 -0.106 0.000 1.012 141 N CA 1.154 54.031 53.050 -0.289 0.000 0.986 141 N CB 2.319 40.606 38.487 -0.333 0.000 1.711 141 N HN -0.260 7.929 8.380 -0.109 0.125 0.581 142 C N -3.223 116.056 119.300 -0.036 0.000 2.478 142 C HA 0.584 5.037 4.460 -0.011 0.000 0.397 142 C C 0.872 175.870 174.990 0.014 0.000 1.360 142 C CA -0.072 58.949 59.018 0.005 0.000 2.191 142 C CB 3.365 31.134 27.740 0.047 0.000 2.654 142 C HN -0.375 7.846 8.230 -0.015 0.000 0.548 143 G N 1.471 110.279 108.800 0.014 0.000 2.189 143 G HA2 -0.212 3.829 3.960 -0.004 0.000 0.113 143 G HA3 -0.212 3.747 3.960 -0.003 0.000 0.113 143 G C -0.994 173.871 174.900 -0.058 0.000 1.038 143 G CA -0.266 44.828 45.100 -0.009 0.000 0.704 143 G HN -0.270 8.037 8.290 0.029 0.000 0.490 144 G N -1.260 107.450 108.800 -0.151 0.000 2.339 144 G HA2 0.359 4.177 3.960 -0.236 0.000 0.287 144 G HA3 0.359 3.707 3.960 -1.020 0.000 0.287 144 G C -0.740 173.922 174.900 -0.396 0.000 1.163 144 G CA -0.929 43.910 45.100 -0.435 0.000 0.872 144 G HN -0.650 7.591 8.290 -0.082 0.000 0.464 145 L N 2.751 123.838 121.223 -0.227 0.000 2.202 145 L HA -0.125 4.166 4.340 -0.081 0.000 0.205 145 L C 0.924 177.742 176.870 -0.087 0.000 1.083 145 L CA 1.675 56.448 54.840 -0.112 0.000 0.790 145 L CB 0.213 42.239 42.059 -0.054 0.000 0.942 145 L HN 0.351 8.472 8.230 -0.181 0.000 0.452 146 D N -0.660 119.669 120.400 -0.119 0.000 2.084 146 D HA -0.310 4.322 4.640 -0.013 0.000 0.194 146 D C -0.465 175.799 176.300 -0.060 0.000 0.990 146 D CA 1.654 55.622 54.000 -0.052 0.000 0.826 146 D CB -0.397 40.393 40.800 -0.016 0.000 0.971 146 D HN -0.120 8.162 8.370 -0.148 0.000 0.453 147 H N 0.056 119.106 119.070 -0.033 0.000 2.508 147 H HA 0.144 4.515 4.556 -0.308 0.000 0.344 147 H C -1.470 173.881 175.328 0.037 0.000 1.192 147 H CA -1.546 54.429 56.048 -0.122 0.000 1.290 147 H CB 1.688 31.400 29.762 -0.083 0.000 1.571 147 H HN -0.554 7.498 8.280 -0.381 0.000 0.555 148 H N -0.970 118.233 119.070 0.221 0.000 2.479 148 H HA 0.260 4.868 4.556 0.086 0.000 0.335 148 H C 0.759 176.227 175.328 0.234 0.000 1.142 148 H CA -1.279 54.864 56.048 0.158 0.000 1.234 148 H CB 1.212 31.040 29.762 0.108 0.000 1.503 148 H HN -0.029 8.218 8.280 -0.056 0.000 0.510 149 A N 5.547 128.551 122.820 0.306 0.000 1.940 149 A HA -0.382 4.038 4.320 0.166 0.000 0.221 149 A C 0.621 178.290 177.584 0.142 0.000 1.190 149 A CA 2.957 55.112 52.037 0.196 0.000 0.647 149 A CB -0.490 18.651 19.000 0.235 0.000 0.821 149 A HN 0.533 8.847 8.150 0.274 0.000 0.457 150 K N -2.090 118.424 120.400 0.190 0.000 1.984 150 K HA -0.331 4.067 4.320 0.130 0.000 0.209 150 K C 1.298 177.953 176.600 0.091 0.000 1.046 150 K CA 1.800 58.176 56.287 0.149 0.000 0.934 150 K CB -0.657 31.950 32.500 0.178 0.000 0.717 150 K HN -0.024 8.359 8.250 0.244 0.013 0.438 151 E N -1.877 118.383 120.200 0.101 0.000 2.097 151 E HA -0.196 4.158 4.350 0.007 0.000 0.196 151 E C 0.748 177.305 176.600 -0.071 0.000 1.000 151 E CA 1.484 57.892 56.400 0.014 0.000 0.804 151 E CB -0.045 29.646 29.700 -0.015 0.000 0.740 151 E HN -0.215 8.248 8.360 0.172 0.000 0.454 152 C N -0.177 119.064 119.300 -0.099 0.000 2.468 152 C HA -0.303 3.757 4.460 -0.666 0.000 0.389 152 C C 0.148 175.028 174.990 -0.183 0.000 1.384 152 C CA 1.528 60.364 59.018 -0.302 0.000 1.617 152 C CB -0.059 27.592 27.740 -0.148 0.000 2.572 152 C HN -0.047 8.212 8.230 0.058 0.005 0.592 153 K N 2.473 122.750 120.400 -0.206 0.000 2.214 153 K HA -0.046 4.216 4.320 -0.095 0.000 0.201 153 K C 0.265 176.807 176.600 -0.095 0.000 1.049 153 K CA 0.303 56.516 56.287 -0.123 0.000 0.978 153 K CB 0.526 32.958 32.500 -0.114 0.000 0.842 153 K HN 0.146 8.222 8.250 -0.291 0.000 0.474 154 L N 0.917 122.078 121.223 -0.104 0.000 2.586 154 L HA -0.212 4.091 4.340 -0.061 0.000 0.307 154 L C -1.577 175.252 176.870 -0.068 0.000 1.274 154 L CA -0.926 53.870 54.840 -0.074 0.000 0.857 154 L CB -0.752 41.267 42.059 -0.067 0.000 1.099 154 L HN -0.240 7.909 8.230 -0.135 0.000 0.525 155 P HA 0.169 4.564 4.420 -0.041 0.000 0.271 155 P C -2.429 174.833 177.300 -0.064 0.000 1.216 155 P CA -1.987 61.085 63.100 -0.047 0.000 0.771 155 P CB -0.366 31.315 31.700 -0.032 0.000 0.864 156 P HA -0.151 4.330 4.420 -0.169 -0.163 0.271 156 P C -0.272 176.992 177.300 -0.060 0.000 1.226 156 P CA -0.597 62.447 63.100 -0.094 0.000 0.765 156 P CB 0.596 32.269 31.700 -0.046 0.000 0.835 157 Q N 5.095 124.841 119.800 -0.089 0.000 2.427 157 Q HA -0.148 4.172 4.340 -0.033 0.000 0.310 157 Q C 0.074 176.077 176.000 0.004 0.000 1.167 157 Q CA -0.277 55.502 55.803 -0.040 0.000 0.991 157 Q CB -0.835 27.876 28.738 -0.045 0.000 1.287 157 Q HN -0.007 8.472 8.270 -0.157 -0.303 0.443 158 P HA -0.116 4.326 4.420 0.038 0.000 0.244 158 P C -0.317 177.014 177.300 0.051 0.000 1.211 158 P CA 0.286 63.406 63.100 0.033 0.000 0.760 158 P CB 0.083 31.797 31.700 0.024 0.000 0.961 159 K N -0.026 120.410 120.400 0.060 0.000 2.191 159 K HA -0.160 4.200 4.320 0.067 0.000 0.244 159 K C -0.354 176.307 176.600 0.101 0.000 1.083 159 K CA 0.351 56.688 56.287 0.084 0.000 0.800 159 K CB 0.590 33.161 32.500 0.117 0.000 1.088 159 K HN -0.279 7.875 8.250 0.047 0.124 0.525 160 K N -2.837 117.626 120.400 0.106 0.000 2.168 160 K HA -0.103 4.264 4.320 0.079 0.000 0.258 160 K C 0.452 177.148 176.600 0.160 0.000 1.010 160 K CA -0.337 56.010 56.287 0.099 0.000 0.929 160 K CB 0.752 33.290 32.500 0.064 0.000 0.998 160 K HN -0.205 8.106 8.250 0.102 0.000 0.479 161 C N 4.211 123.601 119.300 0.150 0.000 2.517 161 C HA -0.053 4.574 4.460 0.278 0.000 0.403 161 C C 0.381 175.511 174.990 0.233 0.000 1.467 161 C CA 0.734 59.886 59.018 0.222 0.000 1.542 161 C CB -0.143 27.735 27.740 0.229 0.000 2.482 161 C HN 0.619 8.903 8.230 0.091 0.000 0.610 162 H N 5.366 124.566 119.070 0.216 0.000 2.660 162 H HA 0.011 4.636 4.556 0.115 0.000 0.310 162 H C -1.504 173.970 175.328 0.244 0.000 1.080 162 H CA -0.302 55.861 56.048 0.191 0.000 1.145 162 H CB -0.983 28.934 29.762 0.259 0.000 1.432 162 H HN 0.474 9.048 8.280 0.489 0.000 0.542 163 F N 0.582 120.420 119.950 -0.186 0.000 2.334 163 F HA 0.242 4.634 4.527 -0.224 0.000 0.269 163 F C -0.849 174.918 175.800 -0.055 0.000 0.879 163 F CA 0.377 58.266 58.000 -0.185 0.000 1.102 163 F CB 2.244 41.127 39.000 -0.195 0.000 1.032 163 F HN -0.724 7.553 8.300 0.154 0.115 0.782 164 C N -2.150 117.169 119.300 0.033 0.000 2.976 164 C HA 0.475 4.814 4.460 -0.202 0.000 0.274 164 C C -0.781 174.193 174.990 -0.026 0.000 1.487 164 C CA -1.757 57.226 59.018 -0.058 0.000 1.789 164 C CB 1.131 28.911 27.740 0.068 0.000 2.771 164 C HN -0.430 7.935 8.230 0.225 0.000 0.551 165 Q N -0.913 118.883 119.800 -0.006 0.000 2.407 165 Q HA -0.500 3.985 4.340 0.019 -0.134 0.277 165 Q C -0.771 175.202 176.000 -0.045 0.000 1.161 165 Q CA 1.012 56.808 55.803 -0.011 0.000 0.924 165 Q CB -2.127 26.594 28.738 -0.028 0.000 1.318 165 Q HN -0.009 8.205 8.270 0.013 0.064 0.513 166 S N -1.274 114.373 115.700 -0.088 0.000 3.869 166 S HA 0.015 4.373 4.470 -0.187 0.000 0.241 166 S C 1.337 175.804 174.600 -0.221 0.000 1.363 166 S CA -1.120 56.926 58.200 -0.256 0.000 0.894 166 S CB -1.123 61.664 63.200 -0.688 0.000 1.519 166 S HN -0.163 8.106 8.310 -0.027 0.025 0.470 167 I N 2.330 122.838 120.570 -0.103 0.000 2.479 167 I HA -0.380 3.780 4.170 -0.016 0.000 0.258 167 I C 0.083 176.164 176.117 -0.061 0.000 1.165 167 I CA 2.182 63.452 61.300 -0.050 0.000 1.422 167 I CB -0.416 37.568 38.000 -0.026 0.000 1.087 167 I HN -0.390 7.739 8.210 -0.082 0.032 0.441 168 S N 0.122 115.749 115.700 -0.122 0.000 2.355 168 S HA -0.190 4.261 4.470 -0.033 0.000 0.210 168 S C 0.710 175.296 174.600 -0.024 0.000 1.035 168 S CA 1.769 59.920 58.200 -0.080 0.000 1.011 168 S CB 0.404 63.546 63.200 -0.097 0.000 1.000 168 S HN -0.160 7.983 8.310 -0.174 0.063 0.423 169 H N -1.238 117.854 119.070 0.036 0.000 2.437 169 H HA 0.221 4.795 4.556 0.031 0.000 0.338 169 H C -1.417 173.941 175.328 0.050 0.000 1.495 169 H CA -1.638 54.432 56.048 0.037 0.000 1.453 169 H CB 1.492 31.274 29.762 0.033 0.000 1.707 169 H HN -0.550 7.460 8.280 -0.451 0.000 0.655 170 M N -4.170 115.651 119.600 0.369 0.000 2.849 170 M HA 0.237 4.873 4.480 0.261 0.000 0.299 170 M C 0.804 177.248 176.300 0.241 0.000 1.223 170 M CA -1.714 53.745 55.300 0.265 0.000 0.856 170 M CB 2.717 35.402 32.600 0.141 0.000 1.680 170 M HN -0.060 8.398 8.290 0.281 0.000 0.506 171 V N 1.857 121.885 119.914 0.190 0.000 3.041 171 V HA -0.181 3.976 4.120 0.061 0.000 0.260 171 V C 0.576 176.672 176.094 0.003 0.000 1.105 171 V CA 1.643 64.004 62.300 0.102 0.000 1.125 171 V CB -0.186 31.767 31.823 0.217 0.000 0.730 171 V HN 0.449 8.768 8.190 0.215 0.000 0.479 172 A N -1.845 120.989 122.820 0.024 0.000 1.970 172 A HA -0.052 4.255 4.320 -0.021 0.000 0.216 172 A C 0.753 178.302 177.584 -0.059 0.000 1.170 172 A CA 2.131 54.160 52.037 -0.014 0.000 0.645 172 A CB -0.125 18.879 19.000 0.007 0.000 0.816 172 A HN -0.378 7.768 8.150 0.065 0.044 0.447 173 S N -3.027 112.628 115.700 -0.076 0.000 2.497 173 S HA 0.044 4.457 4.470 -0.097 0.000 0.221 173 S C -0.134 174.309 174.600 -0.262 0.000 1.037 173 S CA 0.381 58.507 58.200 -0.123 0.000 0.920 173 S CB 1.459 64.616 63.200 -0.072 0.000 0.800 173 S HN -0.618 7.668 8.310 -0.041 0.000 0.505 174 C N 5.267 124.327 119.300 -0.400 0.000 2.106 174 C HA -0.163 3.509 4.460 -1.314 0.000 0.402 174 C C -0.423 174.366 174.990 -0.336 0.000 1.548 174 C CA 0.208 58.853 59.018 -0.622 0.000 1.432 174 C CB -0.360 27.191 27.740 -0.314 0.000 2.584 174 C HN -0.201 7.772 8.230 -0.264 0.099 0.604 175 P HA -0.127 4.218 4.420 -0.124 0.000 0.216 175 P C 0.909 178.161 177.300 -0.079 0.000 1.153 175 P CA 2.028 65.050 63.100 -0.129 0.000 0.844 175 P CB 0.513 32.169 31.700 -0.073 0.000 0.787 176 L N -2.069 119.148 121.223 -0.009 0.000 2.043 176 L HA -0.378 4.011 4.340 0.082 0.000 0.212 176 L C 2.015 178.868 176.870 -0.027 0.000 1.075 176 L CA 2.468 57.365 54.840 0.096 0.000 0.752 176 L CB -0.666 41.586 42.059 0.322 0.000 0.891 176 L HN 0.033 8.266 8.230 0.005 0.000 0.432 177 K N 0.201 120.402 120.400 -0.332 0.000 2.044 177 K HA -0.333 3.321 4.320 -1.110 0.000 0.210 177 K C 0.335 176.755 176.600 -0.300 0.000 1.049 177 K CA 2.547 58.430 56.287 -0.673 0.000 0.927 177 K CB -0.178 31.885 32.500 -0.729 0.000 0.713 177 K HN -0.427 7.647 8.250 -0.286 0.005 0.443 178 A N -1.709 120.996 122.820 -0.190 0.000 2.797 178 A HA 0.178 4.432 4.320 -0.109 0.000 0.287 178 A C -0.895 176.651 177.584 -0.064 0.000 1.369 178 A CA -1.101 50.868 52.037 -0.113 0.000 0.968 178 A CB -0.426 18.514 19.000 -0.099 0.000 1.069 178 A HN -0.553 7.394 8.150 -0.194 0.087 0.571 179 Q N -0.207 119.567 119.800 -0.044 0.000 2.326 179 Q HA -0.282 4.056 4.340 -0.004 0.000 0.314 179 Q C 0.106 176.101 176.000 -0.008 0.000 1.091 179 Q CA 0.798 56.597 55.803 -0.006 0.000 0.974 179 Q CB 0.599 29.354 28.738 0.027 0.000 1.220 179 Q HN -0.595 7.474 8.270 -0.059 0.165 0.398 180 Q N 4.849 124.647 119.800 -0.003 0.000 2.257 180 Q HA 0.080 4.415 4.340 -0.008 0.000 0.255 180 Q C 0.064 176.066 176.000 0.003 0.000 0.920 180 Q CA -0.379 55.422 55.803 -0.004 0.000 0.927 180 Q CB 0.683 29.418 28.738 -0.005 0.000 1.229 180 Q HN 0.321 8.591 8.270 -0.000 0.000 0.433 181 G N 4.696 113.497 108.800 0.002 0.000 2.491 181 G HA2 -0.083 3.879 3.960 0.004 0.000 0.508 181 G HA3 -0.083 3.881 3.960 0.007 0.000 0.508 181 G C -2.107 172.797 174.900 0.007 0.000 1.143 181 G CA -0.804 44.299 45.100 0.005 0.000 1.277 181 G HN 0.351 8.641 8.290 -0.001 0.000 0.599 182 P HA 0.007 4.432 4.420 0.008 0.000 0.239 182 P C -0.673 176.632 177.300 0.008 0.000 1.184 182 P CA -0.101 63.004 63.100 0.007 0.000 0.760 182 P CB 0.675 32.378 31.700 0.004 0.000 0.884 183 S N 0.185 115.889 115.700 0.008 0.000 2.481 183 S HA -0.090 4.384 4.470 0.007 0.000 0.282 183 S C -0.401 174.205 174.600 0.010 0.000 1.243 183 S CA 0.389 58.593 58.200 0.008 0.000 1.078 183 S CB 0.182 63.386 63.200 0.007 0.000 0.916 183 S HN -0.426 7.798 8.310 0.007 0.091 0.495 184 A N 4.090 126.916 122.820 0.010 0.000 2.855 184 A HA 0.188 4.516 4.320 0.012 0.000 0.301 184 A C -0.579 177.010 177.584 0.009 0.000 1.076 184 A CA -0.460 51.584 52.037 0.011 0.000 1.004 184 A CB 0.210 19.218 19.000 0.013 0.000 1.152 184 A HN 0.415 8.570 8.150 0.009 0.000 0.531 185 Q N 0.284 120.088 119.800 0.008 0.000 2.563 185 Q HA 0.076 4.419 4.340 0.006 0.000 0.232 185 Q C 0.191 176.195 176.000 0.006 0.000 1.106 185 Q CA -1.251 54.556 55.803 0.006 0.000 0.913 185 Q CB -0.928 27.813 28.738 0.005 0.000 1.175 185 Q HN -0.008 8.206 8.270 0.008 0.061 0.540 186 G N 3.484 112.287 108.800 0.006 0.000 3.320 186 G HA2 -0.246 3.717 3.960 0.005 0.000 0.430 186 G HA3 -0.246 3.716 3.960 0.004 0.000 0.430 186 G C -0.378 174.525 174.900 0.005 0.000 0.806 186 G CA -0.246 44.857 45.100 0.005 0.000 0.746 186 G HN 0.007 8.301 8.290 0.006 0.000 0.414 187 S N 3.987 119.691 115.700 0.006 0.000 2.488 187 S HA 0.026 4.500 4.470 0.007 0.000 0.310 187 S C 0.789 175.392 174.600 0.004 0.000 1.093 187 S CA -0.345 57.858 58.200 0.006 0.000 1.129 187 S CB 0.079 63.284 63.200 0.008 0.000 0.989 187 S HN 0.043 8.356 8.310 0.005 0.000 0.479 188 G N 4.688 113.490 108.800 0.004 0.000 2.195 188 G HA2 -0.294 3.667 3.960 0.003 0.000 0.256 188 G HA3 -0.294 3.667 3.960 0.003 0.000 0.256 188 G C -1.644 173.257 174.900 0.002 0.000 0.817 188 G CA -0.573 44.529 45.100 0.003 0.000 1.235 188 G HN 0.217 8.510 8.290 0.004 0.000 0.358 189 P HA 0.011 4.431 4.420 0.000 0.000 0.268 189 P C -1.085 176.215 177.300 -0.000 0.000 1.282 189 P CA 0.163 63.263 63.100 0.000 0.000 0.880 189 P CB -0.761 30.940 31.700 0.001 0.000 0.971 190 S N 5.075 120.774 115.700 -0.001 0.000 2.625 190 S HA 0.134 4.603 4.470 -0.001 0.000 0.271 190 S C -0.769 173.829 174.600 -0.003 0.000 1.161 190 S CA -0.493 57.706 58.200 -0.002 0.000 0.820 190 S CB 1.667 64.867 63.200 -0.001 0.000 1.137 190 S HN -0.099 8.210 8.310 -0.001 0.000 0.470 191 S N 0.730 116.428 115.700 -0.003 0.000 2.519 191 S HA 0.287 4.754 4.470 -0.005 0.000 0.309 191 S C -0.353 174.245 174.600 -0.004 0.000 1.100 191 S CA 0.101 58.298 58.200 -0.004 0.000 1.059 191 S CB 0.656 63.854 63.200 -0.004 0.000 1.008 191 S HN 0.337 8.645 8.310 -0.002 0.000 0.478 192 G N 0.000 108.797 108.800 -0.005 0.000 5.446 192 G HA2 0.000 nan 3.960 nan 0.000 0.244 192 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 192 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 192 G HN 0.000 8.286 8.290 -0.006 0.000 0.925