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 2cq4_1_A DATA FIRST_RESID 125 DATA SEQUENCE GSSGSSGKSP VREPVDNLSP EERDARTVFC MQLAARIRPR DLEDFFSAVG DATA SEQUENCE KVRDVRIISD RNSRRSKGIA YVEFCEIQSV PLAIGLTGQR LLGVPIIVQA DATA SEQUENCE SQAEKNRLSG PSSG 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 125 G HA2 0.000 nan 3.960 nan 0.000 0.244 125 G HA3 0.000 3.957 3.960 -0.006 0.000 0.244 125 G C 0.000 174.893 174.900 -0.011 0.000 0.946 125 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 126 S N 2.536 118.227 115.700 -0.016 0.000 2.578 126 S HA 0.184 4.644 4.470 -0.016 0.000 0.285 126 S C -0.717 173.868 174.600 -0.025 0.000 1.126 126 S CA -0.433 57.756 58.200 -0.018 0.000 0.878 126 S CB 1.098 64.289 63.200 -0.015 0.000 1.091 126 S HN 0.023 8.323 8.310 -0.018 0.000 0.450 127 S N 1.308 116.992 115.700 -0.027 0.000 2.587 127 S HA 0.360 4.808 4.470 -0.036 0.000 0.269 127 S C -1.170 173.412 174.600 -0.031 0.000 1.154 127 S CA 0.111 58.290 58.200 -0.035 0.000 0.824 127 S CB 1.953 65.126 63.200 -0.046 0.000 1.118 127 S HN 0.514 8.811 8.310 -0.023 0.000 0.462 128 G N 0.595 109.375 108.800 -0.034 0.000 2.764 128 G HA2 0.386 4.327 3.960 -0.032 0.000 0.678 128 G HA3 0.386 4.331 3.960 -0.025 0.000 0.678 128 G C -2.043 172.842 174.900 -0.025 0.000 1.341 128 G CA -0.315 44.768 45.100 -0.029 0.000 0.836 128 G HN 1.049 9.315 8.290 -0.040 0.000 0.632 129 S N 1.431 117.117 115.700 -0.024 0.000 2.627 129 S HA 0.154 4.614 4.470 -0.018 0.000 0.268 129 S C -1.676 172.913 174.600 -0.019 0.000 1.130 129 S CA -0.585 57.603 58.200 -0.020 0.000 0.819 129 S CB 1.940 65.127 63.200 -0.022 0.000 1.100 129 S HN -0.072 8.223 8.310 -0.026 0.000 0.465 130 S N 1.323 117.014 115.700 -0.015 0.000 2.521 130 S HA 0.246 4.707 4.470 -0.015 0.000 0.295 130 S C -0.798 173.795 174.600 -0.012 0.000 1.098 130 S CA -0.140 58.052 58.200 -0.013 0.000 0.999 130 S CB 1.160 64.353 63.200 -0.011 0.000 1.034 130 S HN 0.030 8.331 8.310 -0.014 0.000 0.483 131 G N 0.904 109.697 108.800 -0.011 0.000 2.317 131 G HA2 0.036 3.991 3.960 -0.008 0.000 0.293 131 G HA3 0.036 3.990 3.960 -0.010 0.000 0.293 131 G C -2.914 171.980 174.900 -0.009 0.000 1.287 131 G CA -0.247 44.847 45.100 -0.009 0.000 0.850 131 G HN -0.119 8.164 8.290 -0.012 0.000 0.515 132 K N -1.913 118.483 120.400 -0.007 0.000 2.482 132 K HA 0.339 4.655 4.320 -0.007 0.000 0.257 132 K C -1.733 174.864 176.600 -0.005 0.000 0.969 132 K CA -1.148 55.135 56.287 -0.006 0.000 0.842 132 K CB 2.735 35.232 32.500 -0.005 0.000 1.359 132 K HN 0.056 8.302 8.250 -0.007 0.000 0.441 133 S N 1.581 117.278 115.700 -0.004 0.000 2.488 133 S HA 0.413 4.882 4.470 -0.002 0.000 0.310 133 S C -0.742 173.857 174.600 -0.001 0.000 1.093 133 S CA -1.969 56.230 58.200 -0.002 0.000 1.129 133 S CB -0.019 63.180 63.200 -0.002 0.000 0.989 133 S HN 0.192 8.499 8.310 -0.005 0.000 0.479 134 P HA 0.233 4.652 4.420 -0.001 0.000 0.274 134 P C -0.326 176.974 177.300 -0.000 0.000 1.237 134 P CA -0.449 62.650 63.100 -0.001 0.000 0.793 134 P CB 0.846 32.545 31.700 -0.001 0.000 0.977 135 V N -1.628 118.286 119.914 -0.000 0.000 2.594 135 V HA -0.194 3.926 4.120 0.001 0.000 0.253 135 V C 0.072 176.166 176.094 0.000 0.000 1.069 135 V CA 1.170 63.471 62.300 0.000 0.000 1.082 135 V CB -0.253 31.570 31.823 -0.000 0.000 0.680 135 V HN -0.016 8.174 8.190 -0.000 0.000 0.469 136 R N 0.667 121.167 120.500 0.000 0.000 2.686 136 R HA 0.286 4.627 4.340 0.001 0.000 0.283 136 R C -1.606 174.694 176.300 0.000 0.000 0.978 136 R CA -0.822 55.278 56.100 0.000 0.000 0.897 136 R CB 1.611 31.911 30.300 0.000 0.000 1.192 136 R HN -0.552 7.690 8.270 -0.000 0.028 0.457 137 E N 4.260 124.461 120.200 0.001 0.000 2.266 137 E HA 0.382 4.732 4.350 0.000 0.000 0.268 137 E C -1.886 174.714 176.600 0.001 0.000 0.879 137 E CA -2.685 53.715 56.400 0.001 0.000 0.762 137 E CB 1.216 30.917 29.700 0.002 0.000 1.199 137 E HN 0.228 8.589 8.360 0.001 0.000 0.422 138 P HA 0.114 4.534 4.420 0.001 0.000 0.297 138 P C 0.292 177.593 177.300 0.001 0.000 1.303 138 P CA -0.852 62.249 63.100 0.001 0.000 0.753 138 P CB 0.565 32.266 31.700 0.000 0.000 1.281 139 V N -5.466 114.449 119.914 0.001 0.000 3.226 139 V HA 0.194 4.315 4.120 0.003 0.000 0.385 139 V C -1.168 174.927 176.094 0.002 0.000 1.268 139 V CA -0.723 61.578 62.300 0.002 0.000 1.443 139 V CB -2.285 29.540 31.823 0.002 0.000 1.290 139 V HN -0.062 8.129 8.190 0.001 0.000 0.490 140 D N 1.391 121.792 120.400 0.002 0.000 2.387 140 D HA 0.113 4.754 4.640 0.001 0.000 0.255 140 D C -0.607 175.695 176.300 0.002 0.000 1.081 140 D CA -0.644 53.357 54.000 0.001 0.000 0.994 140 D CB 2.303 43.103 40.800 0.000 0.000 1.127 140 D HN -0.537 7.719 8.370 0.002 0.115 0.513 141 N N -0.018 118.683 118.700 0.001 0.000 2.381 141 N HA -0.155 4.586 4.740 0.003 0.000 0.241 141 N C -0.056 175.455 175.510 0.001 0.000 1.279 141 N CA 0.300 53.351 53.050 0.001 0.000 0.896 141 N CB 0.640 39.127 38.487 0.000 0.000 1.118 141 N HN -0.085 8.295 8.380 0.001 0.000 0.438 142 L N 0.920 122.144 121.223 0.002 0.000 2.573 142 L HA -0.131 4.210 4.340 0.003 0.000 0.290 142 L C -0.328 176.541 176.870 -0.002 0.000 1.247 142 L CA 1.231 56.072 54.840 0.001 0.000 0.876 142 L CB 0.551 42.611 42.059 0.002 0.000 1.123 142 L HN 0.194 8.426 8.230 0.003 0.000 0.505 143 S N 5.660 121.359 115.700 -0.002 0.000 2.565 143 S HA 0.276 4.742 4.470 -0.005 0.000 0.290 143 S C -1.071 173.524 174.600 -0.008 0.000 1.150 143 S CA -2.179 56.018 58.200 -0.005 0.000 1.058 143 S CB 1.222 64.419 63.200 -0.004 0.000 1.032 143 S HN -0.082 8.228 8.310 -0.001 0.000 0.510 144 P HA -0.280 4.130 4.420 -0.018 0.000 0.221 144 P C -0.261 177.028 177.300 -0.018 0.000 1.141 144 P CA 2.416 65.507 63.100 -0.016 0.000 0.794 144 P CB 0.101 31.791 31.700 -0.016 0.000 0.764 145 E N -4.818 115.374 120.200 -0.013 0.000 2.132 145 E HA -0.248 4.091 4.350 -0.018 0.000 0.193 145 E C 1.937 178.531 176.600 -0.009 0.000 0.951 145 E CA 2.614 59.007 56.400 -0.013 0.000 0.843 145 E CB -0.858 28.836 29.700 -0.010 0.000 0.807 145 E HN 0.320 8.599 8.360 -0.011 0.074 0.467 146 E N -0.327 119.871 120.200 -0.004 0.000 2.118 146 E HA -0.327 4.025 4.350 0.004 0.000 0.195 146 E C 2.209 178.811 176.600 0.003 0.000 0.992 146 E CA 2.596 58.996 56.400 0.001 0.000 0.804 146 E CB -0.861 28.841 29.700 0.003 0.000 0.741 146 E HN 0.117 8.403 8.360 -0.005 0.070 0.458 147 R N -3.002 117.496 120.500 -0.004 0.000 2.113 147 R HA -0.423 3.917 4.340 0.001 0.000 0.244 147 R C 0.993 177.291 176.300 -0.004 0.000 1.142 147 R CA 3.327 59.423 56.100 -0.006 0.000 0.953 147 R CB -0.543 29.746 30.300 -0.018 0.000 0.860 147 R HN -0.238 8.010 8.270 -0.007 0.018 0.438 148 D N -0.839 119.553 120.400 -0.012 0.000 2.117 148 D HA -0.206 4.421 4.640 -0.020 0.000 0.197 148 D C 1.567 177.878 176.300 0.019 0.000 0.987 148 D CA 2.700 56.694 54.000 -0.010 0.000 0.829 148 D CB 0.497 41.283 40.800 -0.024 0.000 0.961 148 D HN -0.659 7.701 8.370 -0.017 0.000 0.460 149 A N -0.410 122.421 122.820 0.018 0.000 1.884 149 A HA -0.296 4.041 4.320 0.029 0.000 0.219 149 A C 2.432 180.045 177.584 0.049 0.000 1.197 149 A CA 2.461 54.515 52.037 0.029 0.000 0.637 149 A CB -0.258 18.754 19.000 0.020 0.000 0.827 149 A HN -0.789 7.293 8.150 0.008 0.073 0.450 150 R N -1.617 118.914 120.500 0.051 0.000 3.907 150 R HA 0.076 4.474 4.340 0.096 0.000 0.241 150 R C -1.510 174.848 176.300 0.097 0.000 1.784 150 R CA -1.110 55.039 56.100 0.081 0.000 1.509 150 R CB -1.448 28.894 30.300 0.069 0.000 1.275 150 R HN -0.486 7.805 8.270 0.036 0.000 0.642 151 T N 0.081 114.697 114.554 0.103 0.000 2.881 151 T HA 0.256 4.778 4.350 0.090 -0.118 0.290 151 T C -2.161 172.646 174.700 0.178 0.000 1.000 151 T CA -0.435 61.737 62.100 0.120 0.000 0.978 151 T CB 2.960 71.886 68.868 0.098 0.000 0.997 151 T HN -0.358 7.824 8.240 0.095 0.115 0.443 152 V N 4.369 124.388 119.914 0.176 0.000 2.667 152 V HA 0.237 4.477 4.120 0.201 0.000 0.308 152 V C -2.815 173.406 176.094 0.212 0.000 1.048 152 V CA -2.078 60.331 62.300 0.182 0.000 0.928 152 V CB 3.228 35.142 31.823 0.152 0.000 1.004 152 V HN 0.704 8.954 8.190 0.099 0.000 0.444 153 F N 8.732 128.669 119.950 -0.020 0.000 2.426 153 F HA 0.644 5.024 4.527 -0.452 -0.124 0.348 153 F C -1.810 173.910 175.800 -0.133 0.000 1.124 153 F CA -2.574 55.303 58.000 -0.204 0.000 1.008 153 F CB 2.160 41.066 39.000 -0.158 0.000 1.139 153 F HN 0.001 8.456 8.300 0.258 0.000 0.452 154 C N 6.909 125.819 119.300 -0.650 0.000 2.486 154 C HA 1.023 5.521 4.460 -0.273 -0.201 0.348 154 C C -0.953 173.599 174.990 -0.730 0.000 1.203 154 C CA -2.990 55.756 59.018 -0.454 0.000 1.911 154 C CB 3.440 31.116 27.740 -0.106 0.000 2.340 154 C HN 0.987 8.681 8.230 -0.725 0.102 0.511 155 M N -2.097 117.255 119.600 -0.414 0.000 3.008 155 M HA 0.410 4.881 4.480 -0.375 -0.216 0.271 155 M C -1.210 174.976 176.300 -0.191 0.000 1.265 155 M CA -0.741 54.351 55.300 -0.346 0.000 0.817 155 M CB 4.008 36.406 32.600 -0.338 0.000 1.638 155 M HN 0.010 8.146 8.290 -0.256 0.000 0.479 156 Q N -2.161 117.553 119.800 -0.143 0.000 2.463 156 Q HA -0.339 3.951 4.340 -0.084 0.000 0.299 156 Q C -1.839 174.092 176.000 -0.115 0.000 1.353 156 Q CA 0.745 56.485 55.803 -0.104 0.000 0.828 156 Q CB -1.060 27.626 28.738 -0.087 0.000 1.157 156 Q HN 0.356 8.542 8.270 -0.140 0.000 0.436 157 L N -2.161 118.991 121.223 -0.118 0.000 2.453 157 L HA -0.011 4.242 4.340 -0.145 0.000 0.261 157 L C -0.285 176.528 176.870 -0.095 0.000 1.179 157 L CA -0.017 54.752 54.840 -0.118 0.000 0.813 157 L CB 0.670 42.666 42.059 -0.106 0.000 1.110 157 L HN -0.961 7.199 8.230 -0.116 0.000 0.466 158 A N 0.429 123.189 122.820 -0.099 0.000 2.346 158 A HA -0.042 4.234 4.320 -0.073 0.000 0.255 158 A C 0.414 177.964 177.584 -0.057 0.000 1.113 158 A CA 0.364 52.355 52.037 -0.078 0.000 0.798 158 A CB 0.591 19.541 19.000 -0.084 0.000 1.073 158 A HN 0.119 8.198 8.150 -0.119 0.000 0.502 159 A N 0.613 123.405 122.820 -0.046 0.000 1.930 159 A HA -0.163 4.138 4.320 -0.032 0.000 0.215 159 A C 0.164 177.730 177.584 -0.030 0.000 1.176 159 A CA 2.348 54.365 52.037 -0.034 0.000 0.632 159 A CB -0.313 18.670 19.000 -0.028 0.000 0.819 159 A HN 0.472 8.594 8.150 -0.047 0.000 0.445 160 R N -2.292 118.188 120.500 -0.034 0.000 3.135 160 R HA 0.159 4.485 4.340 -0.023 0.000 0.343 160 R C -1.179 175.100 176.300 -0.035 0.000 1.227 160 R CA -0.939 55.144 56.100 -0.029 0.000 1.227 160 R CB -0.462 29.823 30.300 -0.024 0.000 1.436 160 R HN -0.396 7.851 8.270 -0.039 0.000 0.595 161 I N -0.791 119.753 120.570 -0.042 0.000 2.713 161 I HA 0.075 4.212 4.170 -0.055 0.000 0.300 161 I C -0.819 175.278 176.117 -0.033 0.000 1.009 161 I CA -0.961 60.309 61.300 -0.051 0.000 1.305 161 I CB 1.505 39.461 38.000 -0.073 0.000 1.430 161 I HN -0.232 7.895 8.210 -0.041 0.059 0.546 162 R N 3.997 124.478 120.500 -0.031 0.000 2.837 162 R HA 0.348 4.683 4.340 -0.008 0.000 0.271 162 R C -1.692 174.606 176.300 -0.003 0.000 0.993 162 R CA -3.353 52.740 56.100 -0.013 0.000 0.931 162 R CB 1.099 31.394 30.300 -0.008 0.000 1.206 162 R HN -0.088 8.321 8.270 -0.042 -0.165 0.474 163 P HA -0.331 4.113 4.420 0.039 0.000 0.216 163 P C 1.121 178.444 177.300 0.039 0.000 1.157 163 P CA 3.024 66.142 63.100 0.030 0.000 0.880 163 P CB 0.249 31.966 31.700 0.028 0.000 0.791 164 R N -2.581 117.936 120.500 0.028 0.000 2.094 164 R HA -0.346 4.242 4.340 0.044 -0.222 0.239 164 R C 1.711 178.033 176.300 0.036 0.000 1.137 164 R CA 3.438 59.558 56.100 0.033 0.000 0.943 164 R CB -0.886 29.427 30.300 0.022 0.000 0.850 164 R HN 0.192 8.470 8.270 0.019 0.004 0.433 165 D N -2.713 117.691 120.400 0.007 0.000 2.191 165 D HA -0.295 4.341 4.640 -0.006 0.000 0.190 165 D C 2.437 178.729 176.300 -0.014 0.000 1.007 165 D CA 3.612 57.601 54.000 -0.019 0.000 0.865 165 D CB -0.862 39.898 40.800 -0.066 0.000 0.929 165 D HN -0.383 7.987 8.370 -0.000 0.000 0.447 166 L N -1.609 119.614 121.223 0.000 0.000 2.068 166 L HA -0.299 3.949 4.340 -0.153 0.000 0.204 166 L C 1.768 178.776 176.870 0.230 0.000 1.076 166 L CA 2.474 57.342 54.840 0.046 0.000 0.753 166 L CB -0.110 42.052 42.059 0.171 0.000 0.910 166 L HN -0.744 7.486 8.230 0.010 0.005 0.439 167 E N -0.377 119.941 120.200 0.196 0.000 2.026 167 E HA -0.580 3.903 4.350 0.221 0.000 0.206 167 E C 2.201 178.910 176.600 0.181 0.000 1.028 167 E CA 3.532 60.043 56.400 0.185 0.000 0.845 167 E CB -0.316 29.443 29.700 0.099 0.000 0.772 167 E HN 0.199 8.584 8.360 0.134 0.056 0.462 168 D N -1.914 118.559 120.400 0.121 0.000 2.104 168 D HA -0.247 4.444 4.640 0.086 0.000 0.194 168 D C 2.566 178.920 176.300 0.089 0.000 0.994 168 D CA 2.886 56.943 54.000 0.094 0.000 0.830 168 D CB -0.004 40.836 40.800 0.066 0.000 0.959 168 D HN -0.405 8.024 8.370 0.099 0.000 0.452 169 F N 1.348 121.245 119.950 -0.087 0.000 2.236 169 F HA -0.340 4.109 4.527 -0.131 0.000 0.302 169 F C 0.393 176.080 175.800 -0.188 0.000 1.073 169 F CA 2.830 60.709 58.000 -0.202 0.000 1.336 169 F CB 0.129 38.901 39.000 -0.381 0.000 1.040 169 F HN -0.688 7.719 8.300 0.179 0.000 0.507 170 F N -4.112 115.867 119.950 0.048 0.000 2.749 170 F HA 0.157 4.607 4.527 -0.130 0.000 0.300 170 F C 0.797 176.666 175.800 0.115 0.000 1.103 170 F CA -0.196 57.845 58.000 0.069 0.000 1.342 170 F CB -0.114 39.032 39.000 0.243 0.000 1.098 170 F HN 0.126 8.394 8.300 0.195 0.149 0.586 171 S N 0.167 115.986 115.700 0.198 0.000 2.555 171 S HA -0.134 4.702 4.470 0.193 -0.251 0.230 171 S C 0.750 175.392 174.600 0.070 0.000 0.978 171 S CA 1.895 60.180 58.200 0.141 0.000 0.934 171 S CB -0.304 62.952 63.200 0.092 0.000 0.766 171 S HN -0.122 8.057 8.310 0.142 0.216 0.533 172 A N -0.033 122.792 122.820 0.008 0.000 2.067 172 A HA -0.084 4.220 4.320 -0.027 0.000 0.217 172 A C 0.631 178.197 177.584 -0.029 0.000 1.156 172 A CA 1.991 54.003 52.037 -0.043 0.000 0.683 172 A CB 0.041 18.963 19.000 -0.130 0.000 0.808 172 A HN -0.118 7.934 8.150 -0.021 0.085 0.455 173 V N -8.890 111.025 119.914 0.001 0.000 3.307 173 V HA 0.391 4.471 4.120 -0.066 0.000 0.244 173 V C 0.119 176.187 176.094 -0.045 0.000 1.196 173 V CA -0.410 61.855 62.300 -0.058 0.000 1.132 173 V CB 1.920 33.657 31.823 -0.143 0.000 0.875 173 V HN -0.658 7.435 8.190 0.068 0.138 0.468 174 G N -1.128 107.735 108.800 0.105 0.000 2.632 174 G HA2 0.124 4.144 3.960 0.101 0.000 0.292 174 G HA3 0.124 4.196 3.960 0.187 0.000 0.292 174 G C -2.993 172.099 174.900 0.320 0.000 1.465 174 G CA 0.169 45.383 45.100 0.191 0.000 0.824 174 G HN -0.407 8.010 8.290 0.211 0.000 0.509 175 K N 0.498 121.029 120.400 0.218 0.000 2.298 175 K HA 0.040 4.445 4.320 0.143 0.000 0.280 175 K C -0.786 175.890 176.600 0.126 0.000 1.032 175 K CA -0.992 55.387 56.287 0.152 0.000 0.958 175 K CB 0.890 33.446 32.500 0.093 0.000 0.978 175 K HN 0.203 8.556 8.250 0.172 0.000 0.472 176 V N 5.013 124.959 119.914 0.054 0.000 2.539 176 V HA 0.413 4.640 4.120 -0.151 -0.197 0.292 176 V C 0.646 176.727 176.094 -0.022 0.000 1.045 176 V CA -0.724 61.541 62.300 -0.057 0.000 0.945 176 V CB 1.617 33.398 31.823 -0.071 0.000 0.993 176 V HN 0.290 8.527 8.190 0.078 0.000 0.464 177 R N 6.352 126.826 120.500 -0.044 0.000 2.191 177 R HA 0.194 4.533 4.340 -0.002 0.000 0.196 177 R C -0.481 175.807 176.300 -0.019 0.000 0.991 177 R CA 0.280 56.370 56.100 -0.017 0.000 1.075 177 R CB 1.198 31.492 30.300 -0.010 0.000 1.040 177 R HN 0.273 8.491 8.270 -0.087 0.000 0.526 178 D N -1.672 118.706 120.400 -0.037 0.000 2.655 178 D HA 0.080 4.716 4.640 -0.007 0.000 0.229 178 D C -2.875 173.411 176.300 -0.024 0.000 1.229 178 D CA -0.632 53.356 54.000 -0.020 0.000 0.807 178 D CB 2.790 43.582 40.800 -0.013 0.000 1.514 178 D HN -0.651 7.679 8.370 -0.067 0.000 0.444 179 V N 0.711 120.630 119.914 0.008 0.000 2.509 179 V HA 0.421 4.752 4.120 0.025 -0.196 0.289 179 V C -0.645 175.485 176.094 0.060 0.000 1.026 179 V CA -1.162 61.157 62.300 0.032 0.000 0.872 179 V CB 1.646 33.495 31.823 0.043 0.000 1.017 179 V HN 0.245 8.443 8.190 0.013 0.000 0.436 180 R N 7.514 128.076 120.500 0.103 0.000 2.204 180 R HA 0.304 4.693 4.340 0.081 0.000 0.341 180 R C -1.405 174.993 176.300 0.163 0.000 1.035 180 R CA -1.766 54.408 56.100 0.123 0.000 0.887 180 R CB 0.105 30.480 30.300 0.126 0.000 1.114 180 R HN 0.322 8.669 8.270 0.128 0.000 0.473 181 I N 5.147 125.779 120.570 0.103 0.000 2.353 181 I HA -0.013 4.209 4.170 0.086 0.000 0.293 181 I C -0.590 175.581 176.117 0.089 0.000 0.992 181 I CA -0.351 60.998 61.300 0.082 0.000 1.268 181 I CB 0.960 38.985 38.000 0.041 0.000 1.387 181 I HN 0.326 8.582 8.210 0.077 0.000 0.478 182 I N 7.681 128.310 120.570 0.098 0.000 2.315 182 I HA 0.186 4.412 4.170 0.095 0.000 0.291 182 I C -1.029 175.120 176.117 0.054 0.000 1.006 182 I CA -1.410 59.947 61.300 0.097 0.000 1.265 182 I CB -1.582 36.506 38.000 0.145 0.000 1.387 182 I HN 0.212 8.475 8.210 0.088 0.000 0.475 183 S N 4.672 120.398 115.700 0.044 0.000 2.564 183 S HA -0.032 4.450 4.470 0.020 0.000 0.231 183 S C -0.438 174.178 174.600 0.027 0.000 1.067 183 S CA -0.309 57.907 58.200 0.027 0.000 0.908 183 S CB 0.971 64.183 63.200 0.019 0.000 0.809 183 S HN 0.405 8.744 8.310 0.048 0.000 0.491 184 D N 2.384 122.804 120.400 0.033 0.000 2.451 184 D HA -0.125 4.529 4.640 0.023 0.000 0.254 184 D C -0.649 175.670 176.300 0.032 0.000 1.204 184 D CA 0.850 54.867 54.000 0.029 0.000 0.896 184 D CB 0.640 41.459 40.800 0.031 0.000 1.136 184 D HN -0.233 8.160 8.370 0.039 0.000 0.499 185 R N 5.195 125.710 120.500 0.024 0.000 2.446 185 R HA -0.229 4.127 4.340 0.027 0.000 0.325 185 R C -0.367 175.949 176.300 0.028 0.000 0.997 185 R CA 0.768 56.883 56.100 0.024 0.000 1.010 185 R CB 0.002 30.312 30.300 0.017 0.000 0.946 185 R HN 0.290 8.572 8.270 0.020 0.000 0.422 186 N N 4.246 122.967 118.700 0.036 0.000 2.349 186 N HA 0.019 4.778 4.740 0.031 0.000 0.180 186 N C -0.085 175.443 175.510 0.031 0.000 1.024 186 N CA 0.939 54.011 53.050 0.036 0.000 0.869 186 N CB 0.546 39.063 38.487 0.050 0.000 1.022 186 N HN 0.371 8.775 8.380 0.041 0.000 0.433 187 S N -0.699 115.021 115.700 0.033 0.000 2.532 187 S HA 0.207 4.691 4.470 0.024 0.000 0.301 187 S C -0.779 173.834 174.600 0.022 0.000 1.083 187 S CA -1.127 57.089 58.200 0.027 0.000 1.025 187 S CB 1.900 65.119 63.200 0.032 0.000 1.056 187 S HN -0.268 8.064 8.310 0.038 0.000 0.494 188 R N 3.473 123.983 120.500 0.017 0.000 2.162 188 R HA -0.362 3.985 4.340 0.012 0.000 0.245 188 R C 0.205 176.512 176.300 0.012 0.000 1.129 188 R CA 2.124 58.232 56.100 0.013 0.000 0.940 188 R CB 0.333 30.639 30.300 0.011 0.000 0.875 188 R HN 0.343 8.623 8.270 0.017 0.000 0.437 189 R N 0.362 120.870 120.500 0.014 0.000 2.486 189 R HA -0.143 4.202 4.340 0.008 0.000 0.304 189 R C -0.026 176.281 176.300 0.010 0.000 0.913 189 R CA 0.582 56.689 56.100 0.012 0.000 1.124 189 R CB 0.144 30.453 30.300 0.015 0.000 0.891 189 R HN -0.147 8.133 8.270 0.016 0.000 0.410 190 S N 4.914 120.616 115.700 0.004 0.000 3.517 190 S HA -0.094 4.378 4.470 0.004 0.000 0.284 190 S C -0.745 173.852 174.600 -0.005 0.000 1.260 190 S CA 0.762 58.962 58.200 0.000 0.000 0.975 190 S CB -0.519 62.679 63.200 -0.003 0.000 1.540 190 S HN 0.405 8.717 8.310 0.003 0.000 0.506 191 K N 5.918 126.317 120.400 -0.002 0.000 2.328 191 K HA 0.291 4.597 4.320 -0.024 0.000 0.246 191 K C -0.782 175.807 176.600 -0.018 0.000 0.955 191 K CA -1.588 54.691 56.287 -0.014 0.000 0.817 191 K CB 3.001 35.498 32.500 -0.006 0.000 1.208 191 K HN -0.487 7.743 8.250 0.007 0.024 0.432 192 G N 0.428 109.201 108.800 -0.046 0.000 2.671 192 G HA2 0.370 4.315 3.960 -0.025 0.000 0.318 192 G HA3 0.370 4.296 3.960 -0.057 0.000 0.318 192 G C -1.761 173.074 174.900 -0.108 0.000 1.250 192 G CA -0.769 44.298 45.100 -0.054 0.000 1.028 192 G HN 0.191 8.445 8.290 -0.060 0.000 0.501 193 I N 1.203 121.720 120.570 -0.089 0.000 2.428 193 I HA 0.826 4.912 4.170 -0.429 -0.173 0.296 193 I C -2.027 173.994 176.117 -0.159 0.000 0.985 193 I CA -2.043 59.124 61.300 -0.222 0.000 1.260 193 I CB 2.179 40.169 38.000 -0.017 0.000 1.389 193 I HN -0.005 8.195 8.210 -0.016 0.000 0.484 194 A N 2.985 125.606 122.820 -0.332 0.000 2.556 194 A HA 0.644 5.093 4.320 0.022 -0.116 0.294 194 A C -2.323 175.109 177.584 -0.253 0.000 1.091 194 A CA -1.588 50.362 52.037 -0.143 0.000 0.704 194 A CB 4.118 23.081 19.000 -0.062 0.000 1.300 194 A HN 0.363 8.035 8.150 -0.613 0.110 0.406 195 Y N -2.003 118.353 120.300 0.093 0.000 2.376 195 Y HA 0.751 5.568 4.550 0.138 -0.185 0.340 195 Y C -0.771 175.117 175.900 -0.021 0.000 0.965 195 Y CA -1.373 56.781 58.100 0.090 0.000 1.078 195 Y CB 3.688 42.213 38.460 0.108 0.000 1.193 195 Y HN 0.663 8.970 8.280 0.241 0.118 0.452 196 V N 2.090 122.013 119.914 0.015 0.000 2.577 196 V HA 0.349 4.545 4.120 -0.130 -0.153 0.303 196 V C -1.265 174.636 176.094 -0.322 0.000 1.042 196 V CA -1.238 60.926 62.300 -0.226 0.000 0.872 196 V CB 3.649 35.157 31.823 -0.524 0.000 0.998 196 V HN 0.459 8.673 8.190 0.040 0.000 0.423 197 E N 5.834 125.870 120.200 -0.273 0.000 2.200 197 E HA 0.437 4.873 4.350 -0.106 -0.150 0.283 197 E C -0.969 175.443 176.600 -0.312 0.000 1.015 197 E CA -1.059 55.225 56.400 -0.194 0.000 0.819 197 E CB 2.017 31.672 29.700 -0.075 0.000 1.081 197 E HN -0.008 8.323 8.360 -0.211 -0.098 0.397 198 F N 2.021 121.949 119.950 -0.037 0.000 2.440 198 F HA 0.466 5.109 4.527 -0.030 -0.134 0.328 198 F C 1.470 177.262 175.800 -0.014 0.000 1.070 198 F CA -0.788 57.191 58.000 -0.035 0.000 1.011 198 F CB 2.526 41.493 39.000 -0.054 0.000 1.226 198 F HN -0.460 7.903 8.300 0.103 0.000 0.491 199 C N -0.990 118.450 119.300 0.233 0.000 2.411 199 C HA -0.336 4.177 4.460 0.088 0.000 0.279 199 C C -0.614 174.432 174.990 0.094 0.000 1.288 199 C CA 1.062 60.152 59.018 0.121 0.000 1.764 199 C CB 0.982 28.782 27.740 0.100 0.000 1.974 199 C HN 0.216 8.637 8.230 0.317 0.000 0.498 200 E N -2.950 117.313 120.200 0.104 0.000 2.433 200 E HA 0.091 4.473 4.350 0.052 0.000 0.278 200 E C -0.677 175.950 176.600 0.045 0.000 0.976 200 E CA -1.508 54.925 56.400 0.054 0.000 0.793 200 E CB 3.010 32.722 29.700 0.020 0.000 1.311 200 E HN -1.032 7.395 8.360 0.149 0.023 0.460 201 I N 0.739 121.323 120.570 0.024 0.000 2.761 201 I HA -0.218 3.973 4.170 0.035 0.000 0.261 201 I C 0.512 176.610 176.117 -0.032 0.000 1.198 201 I CA 1.756 63.063 61.300 0.012 0.000 1.482 201 I CB 0.259 38.269 38.000 0.016 0.000 1.100 201 I HN 0.568 8.790 8.210 0.021 0.000 0.445 202 Q N -2.088 117.688 119.800 -0.041 0.000 2.436 202 Q HA -0.213 4.096 4.340 -0.051 0.000 0.209 202 Q C 1.004 176.936 176.000 -0.114 0.000 0.965 202 Q CA 2.180 57.947 55.803 -0.060 0.000 0.910 202 Q CB -0.792 27.921 28.738 -0.041 0.000 0.980 202 Q HN 0.290 8.508 8.270 -0.024 0.037 0.491 203 S N -1.826 113.770 115.700 -0.173 0.000 2.524 203 S HA -0.026 4.289 4.470 -0.259 0.000 0.216 203 S C 1.019 175.284 174.600 -0.558 0.000 0.987 203 S CA 0.263 58.261 58.200 -0.338 0.000 0.909 203 S CB -0.078 62.902 63.200 -0.367 0.000 0.781 203 S HN -0.719 7.343 8.310 -0.129 0.170 0.521 204 V N 3.153 122.838 119.914 -0.382 0.000 2.343 204 V HA -0.306 3.512 4.120 -0.503 0.000 0.247 204 V C -1.421 174.558 176.094 -0.191 0.000 1.051 204 V CA 6.267 68.389 62.300 -0.297 0.000 1.036 204 V CB -1.801 29.988 31.823 -0.057 0.000 0.654 204 V HN -0.695 7.194 8.190 -0.227 0.165 0.451 205 P HA -0.275 4.119 4.420 -0.043 0.000 0.216 205 P C 1.429 178.681 177.300 -0.081 0.000 1.157 205 P CA 3.444 66.497 63.100 -0.077 0.000 0.880 205 P CB -0.588 31.072 31.700 -0.067 0.000 0.791 206 L N -4.358 116.787 121.223 -0.130 0.000 2.046 206 L HA -0.346 3.954 4.340 -0.067 0.000 0.208 206 L C 1.839 178.667 176.870 -0.070 0.000 1.077 206 L CA 2.843 57.619 54.840 -0.106 0.000 0.747 206 L CB -0.610 41.365 42.059 -0.140 0.000 0.896 206 L HN -0.322 7.804 8.230 -0.173 0.000 0.432 207 A N -0.978 121.769 122.820 -0.121 0.000 1.908 207 A HA -0.400 4.026 4.320 0.177 0.000 0.218 207 A C 2.096 179.767 177.584 0.145 0.000 1.181 207 A CA 2.850 54.927 52.037 0.065 0.000 0.627 207 A CB -0.679 18.323 19.000 0.003 0.000 0.818 207 A HN -0.788 7.127 8.150 -0.276 0.070 0.445 208 I N -2.498 118.111 120.570 0.066 0.000 2.151 208 I HA -0.567 3.799 4.170 0.113 -0.129 0.243 208 I C 2.381 178.548 176.117 0.083 0.000 1.080 208 I CA 3.605 64.954 61.300 0.081 0.000 1.339 208 I CB -0.243 37.784 38.000 0.045 0.000 1.039 208 I HN 0.026 8.237 8.210 0.001 0.000 0.409 209 G N -1.636 107.195 108.800 0.053 0.000 2.440 209 G HA2 -0.335 3.649 3.960 0.041 0.000 0.218 209 G HA3 -0.335 3.641 3.960 0.027 0.000 0.218 209 G C 0.517 175.461 174.900 0.074 0.000 1.154 209 G CA 2.091 47.219 45.100 0.046 0.000 0.767 209 G HN -0.715 7.593 8.290 0.029 0.000 0.552 210 L N -1.560 119.725 121.223 0.104 0.000 2.211 210 L HA -0.333 4.069 4.340 0.104 0.000 0.216 210 L C 0.245 177.220 176.870 0.174 0.000 1.092 210 L CA 1.035 55.968 54.840 0.155 0.000 0.767 210 L CB -0.660 41.547 42.059 0.246 0.000 0.894 210 L HN -0.826 7.383 8.230 0.095 0.078 0.437 211 T N -0.166 114.477 114.554 0.148 0.000 2.500 211 T HA -0.455 4.124 4.350 0.110 -0.162 0.241 211 T C 0.568 175.311 174.700 0.071 0.000 1.075 211 T CA 2.784 64.945 62.100 0.103 0.000 1.323 211 T CB -0.984 67.928 68.868 0.073 0.000 1.061 211 T HN -0.511 7.655 8.240 0.147 0.162 0.498 212 G N 6.385 115.220 108.800 0.059 0.000 2.147 212 G HA2 -0.246 3.721 3.960 0.013 0.000 0.128 212 G HA3 -0.246 3.734 3.960 0.034 0.000 0.128 212 G C -1.161 173.764 174.900 0.042 0.000 1.026 212 G CA -0.315 44.805 45.100 0.034 0.000 0.693 212 G HN 0.498 8.824 8.290 0.060 0.000 0.499 213 Q N 0.240 120.081 119.800 0.069 0.000 2.360 213 Q HA -0.010 4.377 4.340 0.078 0.000 0.254 213 Q C -0.165 175.834 176.000 -0.002 0.000 0.975 213 Q CA -1.544 54.316 55.803 0.094 0.000 0.912 213 Q CB 0.870 29.783 28.738 0.292 0.000 1.212 213 Q HN -0.404 7.916 8.270 0.083 0.000 0.452 214 R N 5.480 125.975 120.500 -0.008 0.000 2.638 214 R HA -0.309 3.994 4.340 -0.063 0.000 0.351 214 R C -1.004 175.243 176.300 -0.088 0.000 0.871 214 R CA 0.984 57.056 56.100 -0.046 0.000 1.091 214 R CB -0.425 29.861 30.300 -0.024 0.000 0.900 214 R HN 0.469 8.747 8.270 0.013 0.000 0.405 215 L N 5.943 127.065 121.223 -0.168 0.000 2.318 215 L HA 0.295 4.513 4.340 -0.203 0.000 0.277 215 L C -0.542 176.226 176.870 -0.169 0.000 1.008 215 L CA -1.058 53.636 54.840 -0.245 0.000 0.846 215 L CB 1.527 43.291 42.059 -0.491 0.000 1.220 215 L HN -0.267 7.743 8.230 -0.162 0.122 0.423 216 L N 4.344 125.497 121.223 -0.117 0.000 4.089 216 L HA -0.409 3.891 4.340 -0.066 0.000 0.408 216 L C 0.036 176.865 176.870 -0.069 0.000 1.184 216 L CA 0.314 55.104 54.840 -0.085 0.000 0.947 216 L CB -2.207 39.795 42.059 -0.094 0.000 2.066 216 L HN 0.953 9.122 8.230 -0.101 0.000 0.851 217 G N -5.867 102.895 108.800 -0.064 0.000 2.234 217 G HA2 -0.231 3.705 3.960 -0.040 0.000 0.235 217 G HA3 -0.231 3.703 3.960 -0.044 0.000 0.235 217 G C -0.985 173.882 174.900 -0.055 0.000 0.997 217 G CA -0.301 44.769 45.100 -0.049 0.000 0.623 217 G HN 0.063 8.284 8.290 -0.067 0.029 0.514 218 V N 2.409 122.277 119.914 -0.075 0.000 2.443 218 V HA 0.316 4.400 4.120 -0.060 0.000 0.293 218 V C -1.968 174.065 176.094 -0.102 0.000 1.021 218 V CA -3.080 59.174 62.300 -0.077 0.000 0.848 218 V CB 2.092 33.869 31.823 -0.076 0.000 0.998 218 V HN -0.505 7.437 8.190 -0.090 0.194 0.424 219 P HA -0.135 4.298 4.420 -0.088 -0.067 0.267 219 P C -1.578 175.652 177.300 -0.116 0.000 1.195 219 P CA 0.211 63.260 63.100 -0.085 0.000 0.773 219 P CB 0.250 31.921 31.700 -0.047 0.000 0.837 220 I N -0.083 120.405 120.570 -0.136 0.000 2.603 220 I HA 0.183 4.262 4.170 -0.152 0.000 0.300 220 I C -1.647 174.438 176.117 -0.053 0.000 1.017 220 I CA -2.408 58.800 61.300 -0.153 0.000 1.098 220 I CB 3.829 41.636 38.000 -0.322 0.000 1.279 220 I HN -0.437 7.705 8.210 -0.115 0.000 0.437 221 I N 5.756 126.294 120.570 -0.054 0.000 2.460 221 I HA 0.190 4.369 4.170 0.014 0.000 0.298 221 I C -1.844 174.284 176.117 0.019 0.000 0.989 221 I CA -2.399 58.889 61.300 -0.020 0.000 1.173 221 I CB 0.690 38.651 38.000 -0.065 0.000 1.338 221 I HN 0.344 8.497 8.210 -0.096 0.000 0.456 222 V N 5.101 125.061 119.914 0.076 0.000 2.623 222 V HA 0.516 4.848 4.120 0.084 -0.161 0.304 222 V C -1.098 175.053 176.094 0.095 0.000 1.054 222 V CA -2.037 60.336 62.300 0.121 0.000 0.882 222 V CB 2.223 34.198 31.823 0.253 0.000 1.002 222 V HN 0.183 8.416 8.190 0.072 0.000 0.424 223 Q N 2.820 122.681 119.800 0.102 0.000 2.435 223 Q HA 0.364 4.763 4.340 0.097 0.000 0.282 223 Q C -1.744 174.349 176.000 0.155 0.000 1.020 223 Q CA -2.137 53.739 55.803 0.121 0.000 0.820 223 Q CB 4.778 33.596 28.738 0.132 0.000 1.436 223 Q HN 0.627 8.953 8.270 0.095 0.000 0.395 224 A N 2.341 125.232 122.820 0.119 0.000 2.505 224 A HA 0.006 4.396 4.320 0.118 0.000 0.271 224 A C 1.226 178.889 177.584 0.132 0.000 1.112 224 A CA 0.930 53.034 52.037 0.112 0.000 0.781 224 A CB 0.058 19.101 19.000 0.071 0.000 1.059 224 A HN 0.507 8.714 8.150 0.094 0.000 0.508 225 S N 5.606 121.405 115.700 0.166 0.000 2.400 225 S HA -0.402 4.142 4.470 0.124 0.000 0.232 225 S C 1.723 176.356 174.600 0.054 0.000 1.025 225 S CA 3.387 61.672 58.200 0.142 0.000 0.993 225 S CB -0.029 63.312 63.200 0.234 0.000 0.808 225 S HN 0.471 8.890 8.310 0.182 0.000 0.478 226 Q N 0.131 119.965 119.800 0.056 0.000 2.083 226 Q HA -0.203 4.145 4.340 0.013 0.000 0.198 226 Q C 1.693 177.705 176.000 0.021 0.000 0.969 226 Q CA 2.428 58.247 55.803 0.027 0.000 0.838 226 Q CB -0.848 27.907 28.738 0.028 0.000 0.900 226 Q HN 0.251 8.542 8.270 0.075 0.024 0.436 227 A N 1.146 123.987 122.820 0.034 0.000 1.881 227 A HA -0.413 3.921 4.320 0.024 0.000 0.219 227 A C 2.137 179.733 177.584 0.020 0.000 1.215 227 A CA 2.971 55.026 52.037 0.031 0.000 0.648 227 A CB -1.278 17.749 19.000 0.045 0.000 0.832 227 A HN -0.394 7.699 8.150 0.048 0.085 0.455 228 E N -4.110 116.101 120.200 0.018 0.000 2.265 228 E HA -0.338 4.019 4.350 0.011 0.000 0.196 228 E C 2.155 178.745 176.600 -0.017 0.000 0.996 228 E CA 2.247 58.647 56.400 -0.001 0.000 0.832 228 E CB -0.399 29.287 29.700 -0.023 0.000 0.756 228 E HN -0.299 8.079 8.360 0.030 0.000 0.491 229 K N 0.477 120.867 120.400 -0.018 0.000 1.995 229 K HA -0.233 4.069 4.320 -0.030 0.000 0.207 229 K C 1.985 178.578 176.600 -0.011 0.000 1.041 229 K CA 2.291 58.566 56.287 -0.021 0.000 0.942 229 K CB 0.008 32.494 32.500 -0.023 0.000 0.731 229 K HN -0.088 7.965 8.250 -0.010 0.191 0.439 230 N N -1.719 116.979 118.700 -0.004 0.000 2.144 230 N HA -0.396 4.342 4.740 -0.003 0.000 0.195 230 N C 1.258 176.768 175.510 -0.001 0.000 1.006 230 N CA 3.584 56.634 53.050 -0.001 0.000 0.880 230 N CB 0.039 38.528 38.487 0.004 0.000 1.018 230 N HN 0.075 8.455 8.380 -0.001 0.000 0.443 231 R N -1.207 119.293 120.500 0.001 0.000 2.070 231 R HA -0.239 4.103 4.340 0.003 0.000 0.232 231 R C 1.447 177.746 176.300 -0.002 0.000 1.138 231 R CA 2.003 58.104 56.100 0.002 0.000 0.936 231 R CB -0.150 30.153 30.300 0.005 0.000 0.839 231 R HN -0.826 7.429 8.270 0.002 0.016 0.429 232 L N -3.123 118.097 121.223 -0.005 0.000 2.010 232 L HA -0.255 4.082 4.340 -0.006 0.000 0.219 232 L C 0.479 177.345 176.870 -0.007 0.000 1.077 232 L CA 2.075 56.910 54.840 -0.008 0.000 0.773 232 L CB 0.092 42.143 42.059 -0.014 0.000 0.892 232 L HN -0.671 7.555 8.230 -0.007 0.000 0.436 233 S N -2.388 113.307 115.700 -0.008 0.000 2.600 233 S HA 0.023 4.489 4.470 -0.007 0.000 0.265 233 S C 0.242 174.840 174.600 -0.004 0.000 1.325 233 S CA 0.876 59.072 58.200 -0.007 0.000 1.002 233 S CB 1.109 64.305 63.200 -0.008 0.000 0.921 233 S HN -0.755 7.552 8.310 -0.009 -0.002 0.554 234 G N 0.365 109.163 108.800 -0.004 0.000 2.614 234 G HA2 0.030 3.989 3.960 -0.001 0.000 0.239 234 G HA3 0.030 3.988 3.960 -0.002 0.000 0.239 234 G C -1.433 173.467 174.900 -0.001 0.000 1.240 234 G CA -1.552 43.546 45.100 -0.002 0.000 0.842 234 G HN 0.239 8.527 8.290 -0.004 0.000 0.584 235 P HA -0.198 4.223 4.420 0.001 0.000 0.218 235 P C -0.538 176.762 177.300 -0.000 0.000 1.146 235 P CA 1.083 64.183 63.100 0.000 0.000 0.820 235 P CB 0.432 32.133 31.700 0.001 0.000 0.778 236 S N -1.745 113.955 115.700 -0.001 0.000 2.655 236 S HA 0.034 4.504 4.470 -0.001 0.000 0.265 236 S C -0.115 174.484 174.600 -0.002 0.000 1.240 236 S CA -0.359 57.841 58.200 -0.001 0.000 0.986 236 S CB 0.689 63.888 63.200 -0.001 0.000 0.985 236 S HN -0.553 7.711 8.310 -0.001 0.045 0.562 237 S N 1.196 116.895 115.700 -0.002 0.000 2.537 237 S HA -0.254 4.215 4.470 -0.002 0.000 0.280 237 S C 0.582 175.179 174.600 -0.004 0.000 1.335 237 S CA 1.675 59.874 58.200 -0.003 0.000 1.025 237 S CB 0.262 63.461 63.200 -0.003 0.000 0.836 237 S HN 0.015 8.324 8.310 -0.002 0.000 0.523 238 G N 0.000 108.797 108.800 -0.005 0.000 5.446 238 G HA2 0.000 nan 3.960 nan 0.000 0.244 238 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 238 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 238 G HN 0.000 8.287 8.290 -0.004 0.000 0.925