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 1qbj_1_A DATA FIRST_RESID 134 DATA SEQUENCE SIYQDQEQRI LKFLEELGEG KATTAHDLSG KLGTPKKEIN RVLYSLAKKG DATA SEQUENCE KLQKEAGTPP LWKIA 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 134 S HA 0.000 nan 4.470 nan 0.000 0.327 134 S C 0.000 174.636 174.600 0.059 0.000 1.055 134 S CA 0.000 58.234 58.200 0.056 0.000 1.107 134 S CB 0.000 63.248 63.200 0.081 0.000 0.593 135 I N 0.586 121.194 120.570 0.062 0.000 2.315 135 I HA -0.070 4.099 4.170 -0.002 0.000 0.248 135 I C 2.177 178.328 176.117 0.056 0.000 1.117 135 I CA 1.845 63.173 61.300 0.045 0.000 1.404 135 I CB -1.175 36.850 38.000 0.041 0.000 1.071 135 I HN 0.878 nan 8.210 nan 0.000 0.419 136 Y N 2.174 122.465 120.300 -0.015 0.000 2.181 136 Y HA -0.262 4.287 4.550 -0.002 0.000 0.288 136 Y C 2.703 178.592 175.900 -0.018 0.000 1.146 136 Y CA 1.798 59.887 58.100 -0.018 0.000 1.164 136 Y CB -0.199 38.252 38.460 -0.015 0.000 0.982 136 Y HN 0.212 nan 8.280 nan 0.000 0.515 137 Q N -0.287 119.569 119.800 0.093 0.000 2.167 137 Q HA -0.170 4.169 4.340 -0.002 0.000 0.202 137 Q C 1.603 177.564 176.000 -0.064 0.000 0.970 137 Q CA 1.321 57.132 55.803 0.013 0.000 0.855 137 Q CB -0.053 28.734 28.738 0.081 0.000 0.911 137 Q HN 0.511 nan 8.270 nan 0.000 0.438 138 D N 0.442 120.814 120.400 -0.047 0.000 2.097 138 D HA -0.149 4.490 4.640 -0.002 0.000 0.195 138 D C 2.022 178.266 176.300 -0.093 0.000 0.989 138 D CA 0.994 54.964 54.000 -0.051 0.000 0.827 138 D CB -0.068 40.714 40.800 -0.029 0.000 0.966 138 D HN 0.152 nan 8.370 nan 0.000 0.456 139 Q N 0.657 120.371 119.800 -0.142 0.000 2.170 139 Q HA -0.111 4.228 4.340 -0.002 0.000 0.203 139 Q C 2.035 177.899 176.000 -0.226 0.000 0.976 139 Q CA 0.828 56.522 55.803 -0.182 0.000 0.858 139 Q CB -0.222 28.389 28.738 -0.212 0.000 0.907 139 Q HN 0.545 nan 8.270 nan 0.000 0.433 140 E N 0.755 120.777 120.200 -0.297 0.000 2.047 140 E HA -0.185 4.164 4.350 -0.002 0.000 0.191 140 E C 2.112 178.632 176.600 -0.133 0.000 0.987 140 E CA 0.848 57.094 56.400 -0.258 0.000 0.799 140 E CB -0.004 29.537 29.700 -0.264 0.000 0.752 140 E HN 0.427 nan 8.360 nan 0.000 0.449 141 Q N 0.302 120.044 119.800 -0.096 0.000 2.124 141 Q HA -0.135 4.204 4.340 -0.002 0.000 0.202 141 Q C 2.166 178.146 176.000 -0.033 0.000 0.977 141 Q CA 1.140 56.914 55.803 -0.048 0.000 0.850 141 Q CB -0.028 28.690 28.738 -0.033 0.000 0.901 141 Q HN 0.159 nan 8.270 nan 0.000 0.429 142 R N 0.033 120.506 120.500 -0.045 0.000 2.090 142 R HA -0.042 4.297 4.340 -0.002 0.000 0.228 142 R C 2.190 178.493 176.300 0.006 0.000 1.110 142 R CA 1.006 57.097 56.100 -0.016 0.000 0.973 142 R CB -0.176 30.102 30.300 -0.036 0.000 0.869 142 R HN 0.265 nan 8.270 nan 0.000 0.440 143 I N 0.854 121.393 120.570 -0.051 0.000 2.202 143 I HA -0.268 3.901 4.170 -0.002 0.000 0.242 143 I C 2.227 178.359 176.117 0.026 0.000 1.091 143 I CA 1.257 62.525 61.300 -0.053 0.000 1.368 143 I CB -0.212 37.700 38.000 -0.148 0.000 1.058 143 I HN 0.136 nan 8.210 nan 0.000 0.410 144 L N 0.648 121.870 121.223 -0.001 0.000 2.046 144 L HA -0.251 4.088 4.340 -0.002 0.000 0.208 144 L C 2.646 179.545 176.870 0.047 0.000 1.077 144 L CA 1.468 56.321 54.840 0.021 0.000 0.747 144 L CB -0.552 41.507 42.059 -0.001 0.000 0.896 144 L HN 0.241 nan 8.230 nan 0.000 0.432 145 K N -0.152 120.276 120.400 0.047 0.000 2.057 145 K HA -0.234 4.084 4.320 -0.002 0.000 0.207 145 K C 2.205 178.842 176.600 0.062 0.000 1.049 145 K CA 1.486 57.798 56.287 0.041 0.000 0.931 145 K CB -0.154 32.365 32.500 0.032 0.000 0.714 145 K HN 0.087 nan 8.250 nan 0.000 0.440 146 F N 1.652 121.584 119.950 -0.030 0.000 2.102 146 F HA -0.137 4.389 4.527 -0.001 0.000 0.298 146 F C 1.716 177.508 175.800 -0.013 0.000 1.105 146 F CA 1.386 59.371 58.000 -0.024 0.000 1.239 146 F CB -0.148 38.831 39.000 -0.034 0.000 0.991 146 F HN -0.052 nan 8.300 nan 0.000 0.474 147 L N -0.195 121.196 121.223 0.281 0.000 2.141 147 L HA -0.173 4.166 4.340 -0.002 0.000 0.209 147 L C 2.257 179.159 176.870 0.054 0.000 1.094 147 L CA 1.395 56.346 54.840 0.184 0.000 0.763 147 L CB -0.726 41.431 42.059 0.163 0.000 0.908 147 L HN 0.180 nan 8.230 nan 0.000 0.437 148 E N 0.039 120.255 120.200 0.027 0.000 2.106 148 E HA -0.194 4.155 4.350 -0.002 0.000 0.192 148 E C 2.051 178.625 176.600 -0.043 0.000 0.984 148 E CA 0.948 57.346 56.400 -0.003 0.000 0.806 148 E CB 0.091 29.791 29.700 0.000 0.000 0.750 148 E HN 0.518 nan 8.360 nan 0.000 0.458 149 E N 0.398 120.542 120.200 -0.093 0.000 2.107 149 E HA -0.153 4.196 4.350 -0.002 0.000 0.191 149 E C 2.040 178.541 176.600 -0.164 0.000 0.982 149 E CA 0.312 56.627 56.400 -0.142 0.000 0.809 149 E CB 0.021 29.594 29.700 -0.212 0.000 0.756 149 E HN 0.079 nan 8.360 nan 0.000 0.459 150 L N 0.118 121.219 121.223 -0.204 0.000 1.970 150 L HA -0.031 4.307 4.340 -0.002 0.000 0.212 150 L C 0.776 177.606 176.870 -0.066 0.000 1.071 150 L CA 2.371 57.119 54.840 -0.154 0.000 0.751 150 L CB -0.356 41.650 42.059 -0.089 0.000 0.889 150 L HN 0.127 nan 8.230 nan 0.000 0.432 151 G N -1.836 106.945 108.800 -0.032 0.000 2.282 151 G HA2 0.047 4.005 3.960 -0.002 0.000 0.274 151 G HA3 0.047 4.005 3.960 -0.002 0.000 0.274 151 G C -0.009 174.895 174.900 0.007 0.000 1.718 151 G CA -0.099 44.993 45.100 -0.014 0.000 0.927 151 G HN 0.104 nan 8.290 nan 0.000 0.733 152 E N 0.606 120.810 120.200 0.007 0.000 2.209 152 E HA -0.091 4.258 4.350 -0.002 0.000 0.196 152 E C 2.031 178.643 176.600 0.020 0.000 0.993 152 E CA 1.279 57.689 56.400 0.016 0.000 0.819 152 E CB 0.228 29.935 29.700 0.011 0.000 0.745 152 E HN 0.616 nan 8.360 nan 0.000 0.477 153 G N 0.837 109.645 108.800 0.013 0.000 3.502 153 G HA2 0.072 4.031 3.960 -0.002 0.000 0.267 153 G HA3 0.072 4.031 3.960 -0.002 0.000 0.267 153 G C 0.180 175.090 174.900 0.016 0.000 1.090 153 G CA -0.331 44.776 45.100 0.012 0.000 0.795 153 G HN -0.085 nan 8.290 nan 0.000 0.535 154 K N 0.711 121.125 120.400 0.025 0.000 2.244 154 K HA 0.690 5.009 4.320 -0.002 0.000 0.260 154 K C -0.432 176.204 176.600 0.059 0.000 0.951 154 K CA -0.377 55.929 56.287 0.033 0.000 0.826 154 K CB 1.989 34.505 32.500 0.026 0.000 1.108 154 K HN 0.127 nan 8.250 nan 0.000 0.433 155 A N 1.920 124.777 122.820 0.061 0.000 2.356 155 A HA 0.736 5.055 4.320 -0.002 0.000 0.323 155 A C -0.692 176.960 177.584 0.114 0.000 1.119 155 A CA -0.506 51.585 52.037 0.089 0.000 0.790 155 A CB 1.933 20.958 19.000 0.043 0.000 1.273 155 A HN 0.594 nan 8.150 nan 0.000 0.452 156 T N -0.488 114.167 114.554 0.167 0.000 2.841 156 T HA 0.677 5.026 4.350 -0.002 0.000 0.296 156 T C 0.064 174.894 174.700 0.216 0.000 1.166 156 T CA 0.267 62.470 62.100 0.171 0.000 1.007 156 T CB 1.320 70.308 68.868 0.200 0.000 1.253 156 T HN 1.284 nan 8.240 nan 0.000 0.511 157 T N 0.416 115.078 114.554 0.181 0.000 2.874 157 T HA 0.609 4.958 4.350 -0.002 0.000 0.281 157 T C 1.636 176.442 174.700 0.176 0.000 0.994 157 T CA -0.075 62.162 62.100 0.228 0.000 1.015 157 T CB 0.848 69.823 68.868 0.178 0.000 1.028 157 T HN 0.714 nan 8.240 nan 0.000 0.523 158 A N 0.127 123.065 122.820 0.196 0.000 1.969 158 A HA -0.055 4.264 4.320 -0.002 0.000 0.218 158 A C 2.144 179.739 177.584 0.018 0.000 1.169 158 A CA 1.933 53.980 52.037 0.018 0.000 0.635 158 A CB -1.431 17.596 19.000 0.045 0.000 0.810 158 A HN 1.105 nan 8.150 nan 0.000 0.445 159 H N -0.003 119.069 119.070 0.004 0.000 2.321 159 H HA -0.152 4.402 4.556 -0.003 0.000 0.300 159 H C 1.838 177.140 175.328 -0.043 0.000 1.087 159 H CA 2.089 58.130 56.048 -0.011 0.000 1.319 159 H CB -0.193 29.579 29.762 0.016 0.000 1.379 159 H HN 0.478 nan 8.280 nan 0.000 0.501 160 D N -0.604 119.785 120.400 -0.018 0.000 2.117 160 D HA -0.134 4.505 4.640 -0.002 0.000 0.197 160 D C 2.123 178.270 176.300 -0.256 0.000 0.987 160 D CA 0.709 54.649 54.000 -0.100 0.000 0.829 160 D CB -0.212 40.596 40.800 0.013 0.000 0.961 160 D HN 0.266 nan 8.370 nan 0.000 0.460 161 L N 0.469 121.510 121.223 -0.302 0.000 2.017 161 L HA -0.119 4.220 4.340 -0.002 0.000 0.208 161 L C 2.546 179.202 176.870 -0.358 0.000 1.073 161 L CA 1.518 56.071 54.840 -0.478 0.000 0.745 161 L CB -1.628 40.192 42.059 -0.398 0.000 0.894 161 L HN 0.145 nan 8.230 nan 0.000 0.432 162 S N -0.518 115.026 115.700 -0.260 0.000 2.370 162 S HA -0.147 4.322 4.470 -0.002 0.000 0.226 162 S C 2.044 176.514 174.600 -0.216 0.000 1.033 162 S CA 1.517 59.590 58.200 -0.212 0.000 1.011 162 S CB -0.417 62.681 63.200 -0.170 0.000 0.852 162 S HN 0.513 nan 8.310 nan 0.000 0.457 163 G N 1.678 110.316 108.800 -0.270 0.000 2.404 163 G HA2 -0.104 3.854 3.960 -0.002 0.000 0.215 163 G HA3 -0.104 3.854 3.960 -0.002 0.000 0.215 163 G C 1.601 176.413 174.900 -0.146 0.000 1.174 163 G CA 0.545 45.516 45.100 -0.216 0.000 0.780 163 G HN 0.411 nan 8.290 nan 0.000 0.537 164 K N 0.341 120.642 120.400 -0.165 0.000 2.097 164 K HA 0.063 4.382 4.320 -0.002 0.000 0.206 164 K C 2.374 178.926 176.600 -0.079 0.000 1.049 164 K CA 0.700 56.933 56.287 -0.091 0.000 0.933 164 K CB -0.451 31.988 32.500 -0.101 0.000 0.717 164 K HN 0.360 nan 8.250 nan 0.000 0.442 165 L N -0.554 120.578 121.223 -0.153 0.000 2.477 165 L HA 0.127 4.466 4.340 -0.002 0.000 0.220 165 L C 0.967 177.788 176.870 -0.081 0.000 1.106 165 L CA 0.402 55.179 54.840 -0.105 0.000 0.851 165 L CB -0.265 41.704 42.059 -0.150 0.000 0.994 165 L HN 0.320 nan 8.230 nan 0.000 0.462 166 G N 1.250 109.995 108.800 -0.091 0.000 2.225 166 G HA2 -0.232 3.726 3.960 -0.002 0.000 0.264 166 G HA3 -0.232 3.726 3.960 -0.002 0.000 0.264 166 G C 0.046 174.905 174.900 -0.068 0.000 1.060 166 G CA 0.362 45.420 45.100 -0.070 0.000 0.833 166 G HN 0.286 nan 8.290 nan 0.000 0.498 167 T N 0.759 115.260 114.554 -0.088 0.000 2.841 167 T HA 0.573 4.922 4.350 -0.002 0.000 0.283 167 T C -2.526 172.129 174.700 -0.076 0.000 1.000 167 T CA -1.165 60.889 62.100 -0.077 0.000 0.977 167 T CB 2.667 71.480 68.868 -0.093 0.000 0.979 167 T HN 0.002 nan 8.240 nan 0.000 0.446 168 P HA 0.054 nan 4.420 nan 0.000 0.263 168 P C 0.752 178.028 177.300 -0.041 0.000 1.175 168 P CA -0.009 63.069 63.100 -0.036 0.000 0.761 168 P CB 0.626 32.315 31.700 -0.020 0.000 0.794 169 K N 4.512 124.897 120.400 -0.026 0.000 2.152 169 K HA -0.237 4.082 4.320 -0.002 0.000 0.206 169 K C 1.771 178.369 176.600 -0.002 0.000 1.048 169 K CA 1.585 57.864 56.287 -0.014 0.000 0.933 169 K CB -0.070 32.455 32.500 0.041 0.000 0.721 169 K HN 0.308 nan 8.250 nan 0.000 0.447 170 K N 0.780 121.184 120.400 0.007 0.000 2.097 170 K HA -0.191 4.128 4.320 -0.002 0.000 0.206 170 K C 1.337 177.942 176.600 0.008 0.000 1.049 170 K CA 1.828 58.124 56.287 0.015 0.000 0.933 170 K CB 0.033 32.541 32.500 0.013 0.000 0.717 170 K HN 0.268 nan 8.250 nan 0.000 0.442 171 E N 0.326 120.521 120.200 -0.009 0.000 2.170 171 E HA -0.069 4.280 4.350 -0.002 0.000 0.191 171 E C 2.025 178.592 176.600 -0.056 0.000 0.981 171 E CA 0.394 56.786 56.400 -0.013 0.000 0.830 171 E CB 0.129 29.817 29.700 -0.019 0.000 0.775 171 E HN 0.282 nan 8.360 nan 0.000 0.470 172 I N 1.884 122.402 120.570 -0.088 0.000 2.202 172 I HA -0.215 3.954 4.170 -0.002 0.000 0.242 172 I C 1.936 177.943 176.117 -0.183 0.000 1.091 172 I CA 1.120 62.324 61.300 -0.160 0.000 1.368 172 I CB -0.998 36.897 38.000 -0.175 0.000 1.058 172 I HN 0.113 nan 8.210 nan 0.000 0.410 173 N N 0.893 119.544 118.700 -0.082 0.000 2.188 173 N HA -0.191 4.548 4.740 -0.002 0.000 0.184 173 N C 1.969 177.552 175.510 0.121 0.000 1.018 173 N CA 0.947 54.010 53.050 0.021 0.000 0.858 173 N CB -0.273 38.322 38.487 0.180 0.000 0.989 173 N HN 0.257 nan 8.380 nan 0.000 0.426 174 R N 0.843 121.386 120.500 0.072 0.000 2.096 174 R HA -0.016 4.323 4.340 -0.002 0.000 0.235 174 R C 1.862 178.232 176.300 0.117 0.000 1.127 174 R CA 1.053 57.217 56.100 0.106 0.000 0.968 174 R CB -0.416 29.944 30.300 0.100 0.000 0.861 174 R HN -0.024 nan 8.270 nan 0.000 0.440 175 V N 0.479 120.396 119.914 0.006 0.000 2.407 175 V HA -0.146 3.972 4.120 -0.002 0.000 0.245 175 V C 2.275 178.272 176.094 -0.162 0.000 1.041 175 V CA 1.516 63.762 62.300 -0.091 0.000 1.040 175 V CB -0.387 31.270 31.823 -0.277 0.000 0.671 175 V HN 0.295 nan 8.190 nan 0.000 0.455 176 L N -1.321 119.701 121.223 -0.336 0.000 2.017 176 L HA -0.212 4.126 4.340 -0.002 0.000 0.208 176 L C 2.510 179.057 176.870 -0.538 0.000 1.073 176 L CA 2.004 56.406 54.840 -0.729 0.000 0.745 176 L CB -0.610 40.539 42.059 -1.518 0.000 0.894 176 L HN 0.306 nan 8.230 nan 0.000 0.432 177 Y N -1.121 119.049 120.300 -0.218 0.000 2.373 177 Y HA -0.216 4.334 4.550 -0.001 0.000 0.293 177 Y C 2.997 178.948 175.900 0.085 0.000 1.129 177 Y CA 1.471 59.625 58.100 0.091 0.000 1.226 177 Y CB -0.222 38.312 38.460 0.124 0.000 1.000 177 Y HN 0.152 nan 8.280 nan 0.000 0.549 178 S N 0.003 115.814 115.700 0.186 0.000 2.355 178 S HA -0.146 4.322 4.470 -0.002 0.000 0.222 178 S C 1.981 176.653 174.600 0.121 0.000 1.031 178 S CA 1.117 59.414 58.200 0.161 0.000 0.993 178 S CB -0.486 62.840 63.200 0.210 0.000 0.859 178 S HN 0.440 nan 8.310 nan 0.000 0.453 179 L N 1.165 122.427 121.223 0.066 0.000 2.083 179 L HA -0.030 4.309 4.340 -0.002 0.000 0.209 179 L C 2.967 179.890 176.870 0.088 0.000 1.083 179 L CA 1.179 56.049 54.840 0.050 0.000 0.752 179 L CB -0.656 41.395 42.059 -0.012 0.000 0.899 179 L HN 0.441 nan 8.230 nan 0.000 0.433 180 A N 0.156 123.056 122.820 0.133 0.000 1.969 180 A HA -0.242 4.077 4.320 -0.002 0.000 0.218 180 A C 2.337 180.008 177.584 0.145 0.000 1.169 180 A CA 1.861 54.012 52.037 0.190 0.000 0.635 180 A CB -0.357 18.847 19.000 0.340 0.000 0.810 180 A HN 0.335 nan 8.150 nan 0.000 0.445 181 K N 0.096 120.584 120.400 0.147 0.000 2.217 181 K HA -0.032 4.287 4.320 -0.002 0.000 0.202 181 K C 1.412 178.065 176.600 0.087 0.000 1.051 181 K CA 1.339 57.698 56.287 0.120 0.000 0.952 181 K CB -0.085 32.490 32.500 0.125 0.000 0.736 181 K HN 0.379 nan 8.250 nan 0.000 0.453 182 K N -0.596 119.854 120.400 0.084 0.000 2.458 182 K HA 0.113 4.432 4.320 -0.002 0.000 0.194 182 K C 0.653 177.288 176.600 0.058 0.000 1.024 182 K CA 0.487 56.813 56.287 0.066 0.000 1.108 182 K CB 0.501 33.041 32.500 0.065 0.000 0.846 182 K HN 0.429 nan 8.250 nan 0.000 0.518 183 G N 2.023 110.863 108.800 0.065 0.000 2.189 183 G HA2 -0.355 3.603 3.960 -0.002 0.000 0.267 183 G HA3 -0.355 3.603 3.960 -0.002 0.000 0.267 183 G C 0.824 175.756 174.900 0.054 0.000 0.975 183 G CA 0.783 45.916 45.100 0.056 0.000 0.644 183 G HN 0.347 nan 8.290 nan 0.000 0.537 184 K N -0.865 119.569 120.400 0.057 0.000 2.296 184 K HA 0.301 4.619 4.320 -0.002 0.000 0.200 184 K C 1.032 177.670 176.600 0.062 0.000 1.048 184 K CA 0.547 56.864 56.287 0.050 0.000 0.966 184 K CB 0.155 32.679 32.500 0.040 0.000 0.754 184 K HN 0.414 nan 8.250 nan 0.000 0.466 185 L N 0.438 121.715 121.223 0.090 0.000 2.354 185 L HA 0.329 4.668 4.340 -0.002 0.000 0.264 185 L C -0.652 176.301 176.870 0.139 0.000 1.008 185 L CA -0.854 54.066 54.840 0.133 0.000 0.819 185 L CB 2.156 44.328 42.059 0.189 0.000 1.339 185 L HN -0.034 nan 8.230 nan 0.000 0.420 186 Q N 2.812 122.681 119.800 0.115 0.000 2.322 186 Q HA 0.282 4.621 4.340 -0.002 0.000 0.265 186 Q C -1.050 174.907 176.000 -0.071 0.000 0.985 186 Q CA -0.660 55.160 55.803 0.028 0.000 0.849 186 Q CB 1.997 30.736 28.738 0.002 0.000 1.274 186 Q HN 0.414 nan 8.270 nan 0.000 0.449 187 K N 4.016 124.274 120.400 -0.237 0.000 2.234 187 K HA 0.205 4.524 4.320 -0.002 0.000 0.277 187 K C -0.897 175.430 176.600 -0.456 0.000 1.038 187 K CA -0.233 55.647 56.287 -0.678 0.000 0.888 187 K CB 0.853 32.806 32.500 -0.912 0.000 1.091 187 K HN 0.556 nan 8.250 nan 0.000 0.467 188 E N 2.693 122.615 120.200 -0.464 0.000 2.194 188 E HA 0.162 4.511 4.350 -0.002 0.000 0.284 188 E C -0.506 175.929 176.600 -0.274 0.000 1.035 188 E CA -0.600 55.632 56.400 -0.279 0.000 0.836 188 E CB 1.322 30.901 29.700 -0.203 0.000 1.070 188 E HN 0.669 nan 8.360 nan 0.000 0.401 189 A N 3.362 126.074 122.820 -0.181 0.000 2.548 189 A HA 0.451 4.770 4.320 -0.002 0.000 0.247 189 A C 0.613 178.133 177.584 -0.106 0.000 1.067 189 A CA 0.922 52.880 52.037 -0.132 0.000 0.757 189 A CB 0.060 19.010 19.000 -0.082 0.000 0.996 189 A HN 0.748 nan 8.150 nan 0.000 0.504 190 G N -0.185 108.560 108.800 -0.091 0.000 2.317 190 G HA2 0.528 4.487 3.960 -0.002 0.000 0.293 190 G HA3 0.528 4.487 3.960 -0.002 0.000 0.293 190 G C -0.693 174.186 174.900 -0.034 0.000 1.287 190 G CA 0.239 45.304 45.100 -0.059 0.000 0.850 190 G HN 1.445 nan 8.290 nan 0.000 0.515 191 T N 1.781 116.324 114.554 -0.018 0.000 3.187 191 T HA 0.638 4.987 4.350 -0.002 0.000 0.328 191 T C -2.328 172.375 174.700 0.005 0.000 0.951 191 T CA -0.586 61.516 62.100 0.004 0.000 1.049 191 T CB 0.909 69.781 68.868 0.007 0.000 1.015 191 T HN 0.724 nan 8.240 nan 0.000 0.461 192 P HA 0.527 nan 4.420 nan 0.000 0.276 192 P C -2.992 174.315 177.300 0.012 0.000 1.244 192 P CA -1.560 61.566 63.100 0.044 0.000 0.801 192 P CB 0.088 31.832 31.700 0.073 0.000 1.006 193 P HA 0.124 nan 4.420 nan 0.000 0.271 193 P C -0.358 176.776 177.300 -0.276 0.000 1.216 193 P CA 0.001 62.982 63.100 -0.199 0.000 0.776 193 P CB 0.348 31.883 31.700 -0.275 0.000 0.881 194 L N 3.375 124.373 121.223 -0.374 0.000 2.343 194 L HA 0.412 4.751 4.340 -0.002 0.000 0.275 194 L C -0.377 176.210 176.870 -0.471 0.000 1.056 194 L CA -0.195 54.503 54.840 -0.236 0.000 0.804 194 L CB 0.596 42.586 42.059 -0.115 0.000 1.203 194 L HN 0.527 nan 8.230 nan 0.000 0.440 195 W N 2.908 124.189 121.300 -0.031 0.000 2.819 195 W HA 0.622 5.281 4.660 -0.002 0.000 0.337 195 W C -0.429 176.085 176.519 -0.007 0.000 1.077 195 W CA -0.614 56.707 57.345 -0.041 0.000 1.226 195 W CB 1.588 31.008 29.460 -0.067 0.000 1.419 195 W HN 0.380 nan 8.180 nan 0.000 0.502 196 K N 1.171 121.703 120.400 0.221 0.000 2.555 196 K HA 0.590 4.908 4.320 -0.002 0.000 0.279 196 K C -1.078 175.594 176.600 0.119 0.000 0.986 196 K CA -1.036 55.334 56.287 0.139 0.000 0.880 196 K CB 1.473 34.017 32.500 0.074 0.000 1.474 196 K HN 0.205 nan 8.250 nan 0.000 0.433 197 I N 2.120 122.742 120.570 0.087 0.000 2.618 197 I HA 0.092 4.260 4.170 -0.002 0.000 0.284 197 I C 0.950 177.098 176.117 0.052 0.000 1.146 197 I CA 0.274 61.614 61.300 0.066 0.000 1.425 197 I CB 0.466 38.495 38.000 0.047 0.000 1.383 197 I HN 0.917 nan 8.210 nan 0.000 0.562 198 A N 0.000 122.850 122.820 0.051 0.000 0.000 198 A HA 0.000 4.319 4.320 -0.002 0.000 0.000 198 A CA 0.000 52.059 52.037 0.037 0.000 0.000 198 A CB 0.000 19.024 19.000 0.041 0.000 0.000 198 A HN 0.000 nan 8.150 nan 0.000 0.000