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 2uzk_1_A DATA FIRST_RESID 157 DATA SEQUENCE MGNLSYADLI TRAIESSPDK RLTLSQIYEW MVRCVPYFKD KGDSNSSAGW DATA SEQUENCE KNSIRHNLSL HSRFMRVQNE GTGKSSWWII NPDGGKSGKA PRRRAVS 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 157 M HA 0.000 nan 4.480 nan 0.000 0.227 157 M C 0.000 176.128 176.300 -0.287 0.000 1.140 157 M CA 0.000 54.955 55.300 -0.574 0.000 0.988 157 M CB 0.000 32.336 32.600 -0.440 0.000 1.302 158 G N 1.966 110.641 108.800 -0.208 0.000 2.705 158 G HA2 -0.119 3.893 3.960 0.086 0.000 0.214 158 G HA3 -0.119 3.893 3.960 0.086 0.000 0.214 158 G C 0.844 175.691 174.900 -0.089 0.000 1.321 158 G CA 1.537 46.567 45.100 -0.116 0.000 0.826 158 G HN 0.631 nan 8.290 nan 0.000 0.595 159 N N -0.173 118.491 118.700 -0.060 0.000 2.428 159 N HA 0.146 4.937 4.740 0.086 0.000 0.181 159 N C 1.072 176.564 175.510 -0.029 0.000 1.028 159 N CA 0.299 53.327 53.050 -0.037 0.000 0.877 159 N CB -0.352 38.127 38.487 -0.013 0.000 1.064 159 N HN 0.434 nan 8.380 nan 0.000 0.434 160 L N -0.918 120.298 121.223 -0.011 0.000 2.469 160 L HA 0.607 4.998 4.340 0.086 0.000 0.253 160 L C 0.265 177.148 176.870 0.022 0.000 1.143 160 L CA -0.763 54.091 54.840 0.023 0.000 0.804 160 L CB 0.557 42.659 42.059 0.071 0.000 1.214 160 L HN -0.197 nan 8.230 nan 0.000 0.476 161 S N -1.646 114.098 115.700 0.073 0.000 2.687 161 S HA 0.355 4.876 4.470 0.086 0.000 0.283 161 S C 0.788 175.544 174.600 0.260 0.000 1.170 161 S CA -0.495 57.766 58.200 0.103 0.000 1.008 161 S CB 0.769 64.040 63.200 0.118 0.000 1.026 161 S HN 0.636 nan 8.310 nan 0.000 0.541 162 Y N 0.787 121.203 120.300 0.193 0.000 2.145 162 Y HA -0.253 4.344 4.550 0.077 0.000 0.286 162 Y C 2.783 178.806 175.900 0.205 0.000 1.145 162 Y CA 0.739 58.981 58.100 0.235 0.000 1.148 162 Y CB -0.450 38.156 38.460 0.245 0.000 0.981 162 Y HN 0.830 nan 8.280 nan 0.000 0.507 163 A N 0.615 123.678 122.820 0.406 0.000 1.859 163 A HA -0.334 4.038 4.320 0.086 0.000 0.218 163 A C 1.757 179.501 177.584 0.266 0.000 1.209 163 A CA 2.510 54.768 52.037 0.369 0.000 0.639 163 A CB -1.130 18.144 19.000 0.456 0.000 0.835 163 A HN 0.415 nan 8.150 nan 0.000 0.450 164 D N -0.805 119.718 120.400 0.204 0.000 2.103 164 D HA -0.142 4.550 4.640 0.086 0.000 0.190 164 D C 1.893 178.278 176.300 0.142 0.000 0.997 164 D CA 1.068 55.147 54.000 0.132 0.000 0.833 164 D CB -0.296 40.574 40.800 0.116 0.000 0.961 164 D HN 0.160 nan 8.370 nan 0.000 0.447 165 L N 0.799 122.157 121.223 0.226 0.000 2.010 165 L HA -0.221 4.171 4.340 0.086 0.000 0.219 165 L C 2.463 179.407 176.870 0.124 0.000 1.077 165 L CA 1.438 56.443 54.840 0.275 0.000 0.773 165 L CB -1.195 41.127 42.059 0.438 0.000 0.892 165 L HN 0.232 nan 8.230 nan 0.000 0.436 166 I N -0.968 119.681 120.570 0.132 0.000 2.127 166 I HA -0.350 3.872 4.170 0.086 0.000 0.241 166 I C 2.178 178.297 176.117 0.003 0.000 1.075 166 I CA 1.823 63.149 61.300 0.043 0.000 1.334 166 I CB -0.714 37.334 38.000 0.080 0.000 1.040 166 I HN 0.260 nan 8.210 nan 0.000 0.405 167 T N 0.158 114.749 114.554 0.061 0.000 2.897 167 T HA -0.216 4.186 4.350 0.086 0.000 0.271 167 T C 1.935 176.561 174.700 -0.122 0.000 1.084 167 T CA 1.211 63.277 62.100 -0.056 0.000 1.123 167 T CB -0.313 68.482 68.868 -0.121 0.000 0.865 167 T HN 0.347 nan 8.240 nan 0.000 0.496 168 R N 0.469 120.869 120.500 -0.167 0.000 2.090 168 R HA 0.173 4.565 4.340 0.086 0.000 0.219 168 R C 2.700 178.632 176.300 -0.612 0.000 1.100 168 R CA 0.945 56.889 56.100 -0.259 0.000 0.991 168 R CB -0.348 29.884 30.300 -0.113 0.000 0.893 168 R HN 0.335 nan 8.270 nan 0.000 0.443 169 A N 1.263 123.455 122.820 -1.047 0.000 1.883 169 A HA -0.186 4.186 4.320 0.086 0.000 0.217 169 A C 2.015 179.172 177.584 -0.711 0.000 1.186 169 A CA 1.379 52.446 52.037 -1.617 0.000 0.624 169 A CB -0.566 17.693 19.000 -1.234 0.000 0.822 169 A HN 0.380 nan 8.150 nan 0.000 0.444 170 I N -0.147 120.195 120.570 -0.381 0.000 2.700 170 I HA -0.172 4.050 4.170 0.086 0.000 0.261 170 I C 2.222 178.253 176.117 -0.143 0.000 1.219 170 I CA 1.478 62.679 61.300 -0.165 0.000 1.463 170 I CB -0.136 37.843 38.000 -0.035 0.000 1.092 170 I HN 0.482 nan 8.210 nan 0.000 0.452 171 E N 0.446 120.534 120.200 -0.187 0.000 2.033 171 E HA -0.077 4.325 4.350 0.086 0.000 0.189 171 E C 0.930 177.471 176.600 -0.097 0.000 0.979 171 E CA 1.095 57.423 56.400 -0.121 0.000 0.802 171 E CB -0.049 29.587 29.700 -0.107 0.000 0.763 171 E HN 0.458 nan 8.360 nan 0.000 0.449 172 S N 0.763 116.392 115.700 -0.118 0.000 2.466 172 S HA 0.557 5.078 4.470 0.086 0.000 0.313 172 S C -0.544 174.035 174.600 -0.035 0.000 1.078 172 S CA -0.674 57.500 58.200 -0.043 0.000 1.115 172 S CB 1.128 64.344 63.200 0.027 0.000 1.006 172 S HN 0.025 nan 8.310 nan 0.000 0.487 173 S N 3.303 118.983 115.700 -0.033 0.000 2.564 173 S HA 0.539 5.060 4.470 0.086 0.000 0.274 173 S C -2.041 172.546 174.600 -0.022 0.000 1.124 173 S CA -1.122 57.066 58.200 -0.019 0.000 0.869 173 S CB 1.639 64.815 63.200 -0.041 0.000 1.105 173 S HN 0.362 nan 8.310 nan 0.000 0.472 174 P HA -0.068 nan 4.420 nan 0.000 0.216 174 P C -0.407 176.862 177.300 -0.052 0.000 1.157 174 P CA 1.434 64.519 63.100 -0.025 0.000 0.880 174 P CB 0.122 31.808 31.700 -0.022 0.000 0.791 175 D N -2.291 118.061 120.400 -0.082 0.000 2.575 175 D HA 0.065 4.757 4.640 0.086 0.000 0.236 175 D C 0.494 176.724 176.300 -0.117 0.000 1.075 175 D CA -0.643 53.288 54.000 -0.116 0.000 0.860 175 D CB 1.915 42.609 40.800 -0.176 0.000 1.475 175 D HN -0.113 nan 8.370 nan 0.000 0.474 176 K N 1.356 121.691 120.400 -0.108 0.000 2.173 176 K HA -0.162 4.210 4.320 0.086 0.000 0.207 176 K C 0.703 177.262 176.600 -0.070 0.000 1.046 176 K CA 1.044 57.282 56.287 -0.083 0.000 0.929 176 K CB 0.198 32.658 32.500 -0.066 0.000 0.720 176 K HN 0.419 nan 8.250 nan 0.000 0.453 177 R N 1.297 121.720 120.500 -0.129 0.000 2.438 177 R HA 0.235 4.626 4.340 0.086 0.000 0.287 177 R C -0.534 175.818 176.300 0.087 0.000 1.077 177 R CA -0.249 55.821 56.100 -0.050 0.000 1.034 177 R CB 0.531 30.666 30.300 -0.274 0.000 0.993 177 R HN 0.046 nan 8.270 nan 0.000 0.459 178 L N 1.479 122.848 121.223 0.245 0.000 2.257 178 L HA 0.565 4.957 4.340 0.086 0.000 0.257 178 L C -0.256 176.841 176.870 0.377 0.000 1.033 178 L CA -1.119 53.889 54.840 0.280 0.000 0.835 178 L CB 2.815 44.959 42.059 0.143 0.000 1.398 178 L HN 0.767 nan 8.230 nan 0.000 0.429 179 T N -0.116 114.602 114.554 0.273 0.000 2.906 179 T HA 0.344 4.746 4.350 0.086 0.000 0.295 179 T C 0.718 175.474 174.700 0.093 0.000 1.061 179 T CA -0.620 61.595 62.100 0.193 0.000 1.000 179 T CB 2.103 71.015 68.868 0.074 0.000 1.103 179 T HN 0.248 nan 8.240 nan 0.000 0.486 180 L N 1.954 123.202 121.223 0.041 0.000 1.987 180 L HA -0.265 4.127 4.340 0.086 0.000 0.230 180 L C 2.947 179.717 176.870 -0.167 0.000 1.089 180 L CA 2.705 57.354 54.840 -0.319 0.000 0.802 180 L CB -1.556 40.433 42.059 -0.117 0.000 0.905 180 L HN 0.946 nan 8.230 nan 0.000 0.441 181 S N -1.082 114.742 115.700 0.207 0.000 2.390 181 S HA -0.395 4.127 4.470 0.086 0.000 0.234 181 S C 1.841 176.575 174.600 0.224 0.000 1.063 181 S CA 1.990 60.373 58.200 0.304 0.000 1.108 181 S CB -1.031 62.270 63.200 0.168 0.000 0.975 181 S HN 0.601 nan 8.310 nan 0.000 0.442 182 Q N 0.891 120.783 119.800 0.153 0.000 2.084 182 Q HA 0.026 4.417 4.340 0.086 0.000 0.202 182 Q C 2.406 178.501 176.000 0.159 0.000 0.978 182 Q CA 1.653 57.554 55.803 0.164 0.000 0.844 182 Q CB -0.501 28.342 28.738 0.175 0.000 0.898 182 Q HN 0.652 nan 8.270 nan 0.000 0.426 183 I N -0.395 120.207 120.570 0.054 0.000 2.133 183 I HA -0.289 3.933 4.170 0.086 0.000 0.238 183 I C 1.877 178.057 176.117 0.104 0.000 1.074 183 I CA 1.180 62.482 61.300 0.005 0.000 1.342 183 I CB -0.498 37.364 38.000 -0.229 0.000 1.053 183 I HN 0.145 nan 8.210 nan 0.000 0.404 184 Y N 1.576 121.931 120.300 0.092 0.000 2.132 184 Y HA -0.299 4.301 4.550 0.084 0.000 0.280 184 Y C 2.680 178.686 175.900 0.177 0.000 1.193 184 Y CA 1.322 59.496 58.100 0.123 0.000 1.157 184 Y CB -0.825 37.652 38.460 0.028 0.000 0.966 184 Y HN 0.224 nan 8.280 nan 0.000 0.511 185 E N -1.468 118.921 120.200 0.314 0.000 2.051 185 E HA -0.254 4.148 4.350 0.086 0.000 0.192 185 E C 2.031 178.760 176.600 0.216 0.000 0.991 185 E CA 1.256 57.794 56.400 0.230 0.000 0.799 185 E CB -0.998 28.820 29.700 0.196 0.000 0.748 185 E HN 0.629 nan 8.360 nan 0.000 0.449 186 W N 1.614 122.965 121.300 0.084 0.000 2.311 186 W HA -0.264 4.446 4.660 0.085 0.000 0.326 186 W C 2.249 178.807 176.519 0.065 0.000 1.239 186 W CA 2.060 59.445 57.345 0.067 0.000 1.258 186 W CB -0.389 29.104 29.460 0.054 0.000 1.165 186 W HN -0.014 nan 8.180 nan 0.000 0.466 187 M N 0.063 119.811 119.600 0.247 0.000 2.352 187 M HA -0.275 4.257 4.480 0.086 0.000 0.260 187 M C 1.884 178.148 176.300 -0.060 0.000 1.068 187 M CA 2.200 57.516 55.300 0.026 0.000 1.082 187 M CB -2.229 30.247 32.600 -0.207 0.000 1.262 187 M HN 0.007 nan 8.290 nan 0.000 0.444 188 V N -0.277 119.614 119.914 -0.038 0.000 2.453 188 V HA -0.256 3.915 4.120 0.086 0.000 0.252 188 V C 2.549 178.622 176.094 -0.035 0.000 1.068 188 V CA 2.211 64.496 62.300 -0.025 0.000 1.070 188 V CB -1.037 30.822 31.823 0.060 0.000 0.664 188 V HN 0.489 nan 8.190 nan 0.000 0.461 189 R N -1.269 119.193 120.500 -0.064 0.000 2.156 189 R HA 0.059 4.451 4.340 0.086 0.000 0.207 189 R C 0.927 177.118 176.300 -0.182 0.000 1.040 189 R CA 0.589 56.632 56.100 -0.096 0.000 1.013 189 R CB 0.093 30.352 30.300 -0.069 0.000 0.931 189 R HN 0.528 nan 8.270 nan 0.000 0.465 190 C N 0.632 119.725 119.300 -0.345 0.000 2.325 190 C HA 0.424 4.936 4.460 0.086 0.000 0.370 190 C C -0.067 174.764 174.990 -0.266 0.000 1.217 190 C CA -1.029 57.722 59.018 -0.445 0.000 2.254 190 C CB 1.536 28.667 27.740 -1.015 0.000 2.282 190 C HN 0.340 nan 8.230 nan 0.000 0.564 191 V N 2.232 122.029 119.914 -0.196 0.000 4.079 191 V HA -0.166 4.005 4.120 0.086 0.000 0.492 191 V C -1.332 174.763 176.094 0.001 0.000 0.683 191 V CA 0.231 62.496 62.300 -0.058 0.000 1.948 191 V CB -0.993 30.836 31.823 0.011 0.000 2.331 191 V HN 0.956 nan 8.190 nan 0.000 0.505 192 P HA -0.282 nan 4.420 nan 0.000 0.225 192 P C 1.449 178.752 177.300 0.004 0.000 1.154 192 P CA 2.330 65.427 63.100 -0.006 0.000 0.885 192 P CB 0.017 31.715 31.700 -0.003 0.000 0.785 193 Y N -0.423 119.808 120.300 -0.115 0.000 1.967 193 Y HA -0.226 4.374 4.550 0.084 0.000 0.260 193 Y C 0.988 176.707 175.900 -0.302 0.000 1.181 193 Y CA 1.205 59.173 58.100 -0.220 0.000 1.097 193 Y CB -1.339 36.959 38.460 -0.269 0.000 0.934 193 Y HN -0.193 nan 8.280 nan 0.000 0.492 194 F N 0.838 120.575 119.950 -0.356 0.000 2.429 194 F HA 0.208 4.785 4.527 0.082 0.000 0.348 194 F C 1.542 177.105 175.800 -0.396 0.000 1.109 194 F CA 0.313 57.957 58.000 -0.593 0.000 1.232 194 F CB 0.819 39.431 39.000 -0.647 0.000 1.157 194 F HN -0.012 nan 8.300 nan 0.000 0.564 195 K N 1.229 121.512 120.400 -0.194 0.000 2.529 195 K HA 0.010 4.382 4.320 0.086 0.000 0.215 195 K C 0.807 177.377 176.600 -0.049 0.000 1.286 195 K CA 0.177 56.399 56.287 -0.109 0.000 0.997 195 K CB 0.204 32.633 32.500 -0.118 0.000 1.063 195 K HN 0.602 nan 8.250 nan 0.000 0.590 196 D N 2.281 122.657 120.400 -0.039 0.000 2.230 196 D HA -0.255 4.436 4.640 0.086 0.000 0.189 196 D C 1.613 177.990 176.300 0.128 0.000 1.006 196 D CA 2.005 56.073 54.000 0.113 0.000 0.853 196 D CB 0.074 41.102 40.800 0.379 0.000 0.959 196 D HN 0.282 nan 8.370 nan 0.000 0.449 197 K N 1.284 121.778 120.400 0.157 0.000 2.426 197 K HA 0.127 4.498 4.320 0.086 0.000 0.193 197 K C 1.501 178.141 176.600 0.067 0.000 1.028 197 K CA 0.724 57.077 56.287 0.109 0.000 1.047 197 K CB -0.024 32.557 32.500 0.135 0.000 0.821 197 K HN 0.073 nan 8.250 nan 0.000 0.513 198 G N 1.591 110.420 108.800 0.049 0.000 2.304 198 G HA2 -0.306 3.705 3.960 0.086 0.000 0.192 198 G HA3 -0.306 3.705 3.960 0.086 0.000 0.192 198 G C 0.560 175.474 174.900 0.024 0.000 1.314 198 G CA 1.213 46.329 45.100 0.027 0.000 0.966 198 G HN 0.401 nan 8.290 nan 0.000 0.550 199 D N -0.700 119.708 120.400 0.013 0.000 2.149 199 D HA 0.120 4.811 4.640 0.086 0.000 0.201 199 D C 1.760 178.068 176.300 0.013 0.000 0.972 199 D CA 1.210 55.217 54.000 0.012 0.000 0.835 199 D CB -0.021 40.782 40.800 0.005 0.000 0.966 199 D HN 0.242 nan 8.370 nan 0.000 0.476 200 S N -0.330 115.378 115.700 0.014 0.000 2.721 200 S HA 0.501 5.023 4.470 0.086 0.000 0.296 200 S C -1.110 173.504 174.600 0.025 0.000 1.093 200 S CA -0.817 57.392 58.200 0.015 0.000 0.959 200 S CB 0.706 63.912 63.200 0.010 0.000 1.301 200 S HN 0.292 nan 8.310 nan 0.000 0.550 201 N N -0.137 118.579 118.700 0.026 0.000 2.452 201 N HA 0.288 5.079 4.740 0.086 0.000 0.277 201 N C -1.989 173.549 175.510 0.047 0.000 1.078 201 N CA -0.336 52.737 53.050 0.039 0.000 0.947 201 N CB 1.098 39.600 38.487 0.025 0.000 1.655 201 N HN 0.571 nan 8.380 nan 0.000 0.490 202 S N 0.181 115.937 115.700 0.093 0.000 3.080 202 S HA -0.092 4.430 4.470 0.086 0.000 0.790 202 S C -0.638 174.054 174.600 0.153 0.000 0.736 202 S CA 0.038 58.312 58.200 0.123 0.000 1.493 202 S CB -1.117 62.093 63.200 0.016 0.000 1.047 202 S HN 0.826 nan 8.310 nan 0.000 0.709 203 S N 1.462 117.351 115.700 0.315 0.000 2.745 203 S HA 0.892 5.414 4.470 0.086 0.000 0.292 203 S C 1.242 176.041 174.600 0.331 0.000 1.133 203 S CA -0.166 58.206 58.200 0.287 0.000 0.998 203 S CB 1.432 64.791 63.200 0.265 0.000 1.087 203 S HN 1.172 nan 8.310 nan 0.000 0.551 204 A N 1.270 124.239 122.820 0.247 0.000 2.460 204 A HA 0.265 4.637 4.320 0.086 0.000 0.364 204 A C 1.973 179.637 177.584 0.133 0.000 1.440 204 A CA 0.946 53.080 52.037 0.161 0.000 1.247 204 A CB -1.590 17.490 19.000 0.134 0.000 1.307 204 A HN 1.094 nan 8.150 nan 0.000 0.627 205 G N -0.755 108.121 108.800 0.126 0.000 2.657 205 G HA2 -0.336 3.675 3.960 0.086 0.000 0.224 205 G HA3 -0.336 3.675 3.960 0.086 0.000 0.224 205 G C 1.332 176.308 174.900 0.126 0.000 1.086 205 G CA 1.601 46.756 45.100 0.092 0.000 0.730 205 G HN 0.911 nan 8.290 nan 0.000 0.602 206 W N 1.408 122.824 121.300 0.195 0.000 2.341 206 W HA -0.122 4.588 4.660 0.084 0.000 0.283 206 W C 1.868 178.409 176.519 0.037 0.000 1.215 206 W CA 1.124 58.609 57.345 0.233 0.000 1.211 206 W CB -1.007 28.780 29.460 0.545 0.000 1.131 206 W HN 0.350 nan 8.180 nan 0.000 0.552 207 K N 1.592 121.380 120.400 -1.021 0.000 2.001 207 K HA -0.303 4.069 4.320 0.086 0.000 0.214 207 K C 2.016 178.421 176.600 -0.326 0.000 1.050 207 K CA 2.198 57.928 56.287 -0.928 0.000 0.934 207 K CB -0.910 31.045 32.500 -0.908 0.000 0.718 207 K HN 0.240 nan 8.250 nan 0.000 0.443 208 N N -0.525 118.037 118.700 -0.230 0.000 2.244 208 N HA -0.107 4.684 4.740 0.086 0.000 0.183 208 N C 1.590 177.063 175.510 -0.061 0.000 1.016 208 N CA 1.015 53.996 53.050 -0.114 0.000 0.866 208 N CB 0.108 38.543 38.487 -0.087 0.000 0.980 208 N HN 0.170 nan 8.380 nan 0.000 0.430 209 S N 0.750 116.447 115.700 -0.006 0.000 2.338 209 S HA -0.094 4.428 4.470 0.086 0.000 0.218 209 S C 1.861 176.456 174.600 -0.008 0.000 1.032 209 S CA 0.726 58.982 58.200 0.094 0.000 0.999 209 S CB -0.215 63.186 63.200 0.334 0.000 0.905 209 S HN 0.219 nan 8.310 nan 0.000 0.439 210 I N 2.065 122.518 120.570 -0.196 0.000 2.185 210 I HA -0.245 3.977 4.170 0.086 0.000 0.246 210 I C 2.397 178.304 176.117 -0.351 0.000 1.088 210 I CA 1.460 62.572 61.300 -0.313 0.000 1.347 210 I CB -0.426 37.352 38.000 -0.371 0.000 1.041 210 I HN 0.187 nan 8.210 nan 0.000 0.415 211 R N -1.225 119.117 120.500 -0.263 0.000 2.127 211 R HA -0.210 4.182 4.340 0.086 0.000 0.238 211 R C 2.287 178.459 176.300 -0.213 0.000 1.134 211 R CA 1.438 57.373 56.100 -0.276 0.000 0.975 211 R CB -0.752 29.471 30.300 -0.129 0.000 0.865 211 R HN 0.580 nan 8.270 nan 0.000 0.447 212 H N 1.136 120.086 119.070 -0.201 0.000 2.253 212 H HA -0.068 4.503 4.556 0.026 0.000 0.299 212 H C 1.702 176.930 175.328 -0.166 0.000 1.064 212 H CA 1.734 57.714 56.048 -0.114 0.000 1.264 212 H CB 0.049 29.808 29.762 -0.006 0.000 1.371 212 H HN 0.294 nan 8.280 nan 0.000 0.493 213 N N 0.601 119.223 118.700 -0.129 0.000 2.027 213 N HA -0.235 4.557 4.740 0.086 0.000 0.200 213 N C 2.269 177.260 175.510 -0.864 0.000 1.042 213 N CA 1.474 54.354 53.050 -0.283 0.000 0.871 213 N CB -0.356 38.046 38.487 -0.142 0.000 1.063 213 N HN 0.246 nan 8.380 nan 0.000 0.438 214 L N 1.093 121.481 121.223 -1.391 0.000 1.976 214 L HA -0.265 4.126 4.340 0.086 0.000 0.223 214 L C 2.622 178.845 176.870 -1.078 0.000 1.081 214 L CA 1.462 55.004 54.840 -2.164 0.000 0.784 214 L CB -0.547 40.384 42.059 -1.881 0.000 0.896 214 L HN 0.178 nan 8.230 nan 0.000 0.438 215 S N -0.592 114.728 115.700 -0.633 0.000 2.402 215 S HA -0.151 4.370 4.470 0.086 0.000 0.229 215 S C 1.692 176.259 174.600 -0.055 0.000 1.021 215 S CA 1.106 59.186 58.200 -0.200 0.000 0.974 215 S CB -0.262 62.883 63.200 -0.091 0.000 0.800 215 S HN 0.234 nan 8.310 nan 0.000 0.484 216 L N 1.589 122.759 121.223 -0.089 0.000 1.973 216 L HA -0.033 4.359 4.340 0.086 0.000 0.208 216 L C 1.693 178.731 176.870 0.279 0.000 1.073 216 L CA 1.676 56.561 54.840 0.075 0.000 0.746 216 L CB -0.647 41.434 42.059 0.036 0.000 0.891 216 L HN 0.406 nan 8.230 nan 0.000 0.433 217 H N -1.727 117.440 119.070 0.161 0.000 2.392 217 H HA 0.129 4.736 4.556 0.086 0.000 0.203 217 H C 0.879 176.276 175.328 0.115 0.000 1.536 217 H CA 0.254 56.384 56.048 0.137 0.000 1.477 217 H CB -0.218 29.623 29.762 0.131 0.000 1.671 217 H HN 0.176 nan 8.280 nan 0.000 0.681 218 S N -0.734 115.098 115.700 0.220 0.000 2.679 218 S HA 0.050 4.572 4.470 0.086 0.000 0.258 218 S C 1.734 176.318 174.600 -0.026 0.000 1.068 218 S CA -0.511 57.740 58.200 0.085 0.000 1.115 218 S CB 0.711 63.942 63.200 0.051 0.000 1.078 218 S HN 0.384 nan 8.310 nan 0.000 0.603 219 R N 1.424 121.781 120.500 -0.239 0.000 2.210 219 R HA 0.209 4.601 4.340 0.086 0.000 0.203 219 R C -0.445 175.663 176.300 -0.319 0.000 1.010 219 R CA 0.374 56.247 56.100 -0.377 0.000 1.008 219 R CB -0.807 29.147 30.300 -0.576 0.000 0.923 219 R HN 0.427 nan 8.270 nan 0.000 0.469 220 F N 1.087 121.049 119.950 0.019 0.000 2.469 220 F HA 0.629 5.203 4.527 0.079 0.000 0.332 220 F C 0.288 176.224 175.800 0.226 0.000 1.103 220 F CA -1.703 56.362 58.000 0.108 0.000 0.979 220 F CB 1.072 40.078 39.000 0.011 0.000 1.137 220 F HN -0.239 nan 8.300 nan 0.000 0.463 221 M N 3.152 123.049 119.600 0.494 0.000 2.619 221 M HA 0.543 5.075 4.480 0.086 0.000 0.297 221 M C -1.356 175.042 176.300 0.164 0.000 1.229 221 M CA -0.699 54.794 55.300 0.323 0.000 0.860 221 M CB 2.679 35.371 32.600 0.153 0.000 1.741 221 M HN 0.741 nan 8.290 nan 0.000 0.462 222 R N 2.239 122.642 120.500 -0.162 0.000 2.604 222 R HA 0.783 5.175 4.340 0.086 0.000 0.287 222 R C -1.804 174.293 176.300 -0.338 0.000 0.970 222 R CA -0.401 55.288 56.100 -0.684 0.000 0.946 222 R CB 1.816 31.510 30.300 -1.011 0.000 1.127 222 R HN 0.658 nan 8.270 nan 0.000 0.473 223 V N 0.749 120.464 119.914 -0.332 0.000 2.623 223 V HA 0.529 4.701 4.120 0.086 0.000 0.304 223 V C -0.668 175.327 176.094 -0.166 0.000 1.054 223 V CA -1.018 61.199 62.300 -0.138 0.000 0.882 223 V CB 1.946 33.777 31.823 0.013 0.000 1.002 223 V HN 0.640 nan 8.190 nan 0.000 0.424 224 Q N 2.529 122.246 119.800 -0.138 0.000 2.333 224 Q HA 0.517 4.908 4.340 0.086 0.000 0.266 224 Q C -0.933 175.025 176.000 -0.070 0.000 1.053 224 Q CA -0.768 54.935 55.803 -0.168 0.000 0.890 224 Q CB 2.400 31.044 28.738 -0.158 0.000 1.337 224 Q HN 0.954 nan 8.270 nan 0.000 0.474 225 N N 0.222 118.876 118.700 -0.078 0.000 2.456 225 N HA 0.001 4.792 4.740 0.086 0.000 0.288 225 N C 0.459 175.952 175.510 -0.029 0.000 1.059 225 N CA 0.122 53.164 53.050 -0.014 0.000 0.946 225 N CB 1.158 39.644 38.487 -0.002 0.000 1.150 225 N HN 0.618 nan 8.380 nan 0.000 0.479 226 E N 2.295 122.487 120.200 -0.012 0.000 2.204 226 E HA -0.060 4.342 4.350 0.086 0.000 0.195 226 E C 0.863 177.452 176.600 -0.018 0.000 0.990 226 E CA 0.675 57.065 56.400 -0.016 0.000 0.821 226 E CB -0.216 29.479 29.700 -0.008 0.000 0.750 226 E HN 0.763 nan 8.360 nan 0.000 0.477 227 G N -0.444 108.348 108.800 -0.013 0.000 2.518 227 G HA2 -0.192 3.820 3.960 0.086 0.000 0.284 227 G HA3 -0.192 3.820 3.960 0.086 0.000 0.284 227 G C 0.811 175.697 174.900 -0.023 0.000 1.362 227 G CA 0.327 45.418 45.100 -0.014 0.000 1.065 227 G HN 0.197 nan 8.290 nan 0.000 0.561 228 T N -1.246 113.296 114.554 -0.020 0.000 2.833 228 T HA 0.140 4.541 4.350 0.086 0.000 0.269 228 T C 1.225 175.905 174.700 -0.033 0.000 1.054 228 T CA 1.913 63.999 62.100 -0.023 0.000 1.135 228 T CB -0.692 68.166 68.868 -0.017 0.000 0.869 228 T HN 0.760 nan 8.240 nan 0.000 0.466 229 G N 0.041 108.817 108.800 -0.040 0.000 3.108 229 G HA2 0.499 4.511 3.960 0.086 0.000 0.268 229 G HA3 0.499 4.511 3.960 0.086 0.000 0.268 229 G C -0.749 174.097 174.900 -0.090 0.000 1.361 229 G CA -0.846 44.220 45.100 -0.056 0.000 1.047 229 G HN 0.391 nan 8.290 nan 0.000 0.540 230 K N -0.216 120.117 120.400 -0.111 0.000 2.408 230 K HA 0.216 4.588 4.320 0.086 0.000 0.231 230 K C 0.029 176.454 176.600 -0.291 0.000 1.261 230 K CA -0.003 56.181 56.287 -0.172 0.000 1.193 230 K CB -0.240 32.173 32.500 -0.144 0.000 1.431 230 K HN 0.315 nan 8.250 nan 0.000 0.243 231 S N 0.878 116.370 115.700 -0.347 0.000 2.474 231 S HA 0.170 4.691 4.470 0.086 0.000 0.320 231 S C -0.638 173.486 174.600 -0.794 0.000 1.067 231 S CA -0.741 57.055 58.200 -0.673 0.000 1.127 231 S CB 1.427 64.391 63.200 -0.393 0.000 0.971 231 S HN 0.347 nan 8.310 nan 0.000 0.472 232 S N 4.263 119.430 115.700 -0.888 0.000 2.669 232 S HA 0.600 5.122 4.470 0.086 0.000 0.315 232 S C -1.191 172.935 174.600 -0.789 0.000 1.106 232 S CA -0.770 57.011 58.200 -0.698 0.000 1.107 232 S CB 0.048 62.964 63.200 -0.473 0.000 0.990 232 S HN 0.766 nan 8.310 nan 0.000 0.471 233 W N 3.314 124.413 121.300 -0.335 0.000 2.570 233 W HA 0.606 5.318 4.660 0.085 0.000 0.337 233 W C -0.809 175.431 176.519 -0.466 0.000 1.067 233 W CA -0.990 56.193 57.345 -0.271 0.000 1.229 233 W CB 0.712 30.089 29.460 -0.139 0.000 1.355 233 W HN 0.563 nan 8.180 nan 0.000 0.555 234 W N 5.358 126.776 121.300 0.198 0.000 2.314 234 W HA 0.468 5.183 4.660 0.092 0.000 0.310 234 W C 0.144 176.729 176.519 0.111 0.000 1.075 234 W CA -0.762 56.645 57.345 0.103 0.000 1.253 234 W CB 0.641 30.116 29.460 0.026 0.000 1.238 234 W HN -0.004 nan 8.180 nan 0.000 0.440 235 I N 1.664 122.409 120.570 0.291 0.000 3.264 235 I HA 0.590 4.812 4.170 0.086 0.000 0.309 235 I C -0.623 175.610 176.117 0.194 0.000 1.099 235 I CA -1.400 60.010 61.300 0.183 0.000 0.989 235 I CB 1.022 39.073 38.000 0.084 0.000 1.250 235 I HN 0.122 nan 8.210 nan 0.000 0.478 236 I N 2.701 123.325 120.570 0.089 0.000 2.607 236 I HA 0.393 4.615 4.170 0.086 0.000 0.305 236 I C -0.048 176.082 176.117 0.022 0.000 0.995 236 I CA -0.332 60.987 61.300 0.032 0.000 1.148 236 I CB 1.560 39.541 38.000 -0.032 0.000 1.323 236 I HN 0.770 nan 8.210 nan 0.000 0.461 237 N N 4.387 123.090 118.700 0.004 0.000 2.701 237 N HA 0.528 5.320 4.740 0.086 0.000 0.290 237 N C -2.979 172.525 175.510 -0.011 0.000 1.338 237 N CA -1.517 51.538 53.050 0.008 0.000 0.799 237 N CB -0.020 38.487 38.487 0.034 0.000 1.491 237 N HN 0.163 nan 8.380 nan 0.000 0.540 238 P HA -0.150 nan 4.420 nan 0.000 0.198 238 P C -0.633 176.655 177.300 -0.019 0.000 0.984 238 P CA 1.003 64.098 63.100 -0.009 0.000 0.844 238 P CB 0.004 31.703 31.700 -0.003 0.000 0.875 239 D N 1.337 121.727 120.400 -0.017 0.000 2.602 239 D HA 0.066 4.758 4.640 0.086 0.000 0.284 239 D C 1.936 178.227 176.300 -0.016 0.000 1.065 239 D CA 1.233 55.221 54.000 -0.021 0.000 0.923 239 D CB -0.330 40.456 40.800 -0.023 0.000 1.373 239 D HN 0.268 nan 8.370 nan 0.000 0.492 240 G N 0.361 109.154 108.800 -0.012 0.000 2.459 240 G HA2 0.026 4.037 3.960 0.086 0.000 0.217 240 G HA3 0.026 4.037 3.960 0.086 0.000 0.217 240 G C 0.927 175.822 174.900 -0.009 0.000 1.183 240 G CA 0.942 46.036 45.100 -0.010 0.000 0.776 240 G HN 0.423 nan 8.290 nan 0.000 0.552 241 G N -1.252 107.544 108.800 -0.008 0.000 2.437 241 G HA2 0.534 4.546 3.960 0.086 0.000 0.319 241 G HA3 0.534 4.546 3.960 0.086 0.000 0.319 241 G C 0.404 175.299 174.900 -0.008 0.000 1.158 241 G CA -0.212 44.885 45.100 -0.006 0.000 0.899 241 G HN 0.375 nan 8.290 nan 0.000 0.502 242 K N 0.206 120.602 120.400 -0.007 0.000 2.324 242 K HA 0.235 4.606 4.320 0.086 0.000 0.222 242 K C 1.103 177.699 176.600 -0.006 0.000 1.107 242 K CA -0.133 56.149 56.287 -0.008 0.000 0.873 242 K CB -0.314 32.181 32.500 -0.009 0.000 1.270 242 K HN 0.374 nan 8.250 nan 0.000 0.456 243 S N 0.595 116.292 115.700 -0.004 0.000 2.558 243 S HA 0.254 4.776 4.470 0.086 0.000 0.297 243 S C 0.461 175.061 174.600 -0.000 0.000 1.283 243 S CA 0.788 58.987 58.200 -0.003 0.000 1.044 243 S CB 0.316 63.514 63.200 -0.002 0.000 0.789 243 S HN 0.624 nan 8.310 nan 0.000 0.500 244 G N 2.474 111.274 108.800 0.000 0.000 2.482 244 G HA2 0.032 4.044 3.960 0.086 0.000 0.201 244 G HA3 0.032 4.044 3.960 0.086 0.000 0.201 244 G C -0.745 174.157 174.900 0.004 0.000 3.137 244 G CA -0.926 44.176 45.100 0.004 0.000 0.798 244 G HN 0.507 nan 8.290 nan 0.000 0.493 245 K N 0.413 120.814 120.400 0.002 0.000 2.485 245 K HA 0.397 4.768 4.320 0.086 0.000 0.277 245 K C 0.586 177.188 176.600 0.004 0.000 0.990 245 K CA 0.700 56.987 56.287 -0.000 0.000 0.994 245 K CB 1.191 33.691 32.500 -0.001 0.000 0.906 245 K HN 0.753 nan 8.250 nan 0.000 0.488 246 A N 5.117 127.937 122.820 -0.000 0.000 2.273 246 A HA 0.346 4.718 4.320 0.086 0.000 0.315 246 A C -2.285 175.299 177.584 -0.000 0.000 1.256 246 A CA -1.815 50.225 52.037 0.005 0.000 0.851 246 A CB 0.594 19.597 19.000 0.005 0.000 1.172 246 A HN 0.384 nan 8.150 nan 0.000 0.508 247 P HA -0.107 nan 4.420 nan 0.000 0.170 247 P C -0.449 176.852 177.300 0.001 0.000 0.837 247 P CA 0.598 63.702 63.100 0.006 0.000 1.279 247 P CB -0.104 31.604 31.700 0.012 0.000 1.424 248 R N 3.432 123.929 120.500 -0.004 0.000 2.357 248 R HA 0.109 4.501 4.340 0.086 0.000 0.330 248 R C 0.900 177.200 176.300 -0.001 0.000 1.102 248 R CA -0.274 55.819 56.100 -0.010 0.000 0.974 248 R CB -0.688 29.603 30.300 -0.016 0.000 1.002 248 R HN 0.419 nan 8.270 nan 0.000 0.463 249 R N 1.720 122.223 120.500 0.004 0.000 2.361 249 R HA -0.283 4.109 4.340 0.086 0.000 0.294 249 R C -0.180 176.128 176.300 0.014 0.000 0.975 249 R CA 1.147 57.255 56.100 0.013 0.000 1.054 249 R CB 0.158 30.471 30.300 0.021 0.000 0.815 249 R HN 0.575 nan 8.270 nan 0.000 0.432 250 R N 0.115 120.625 120.500 0.017 0.000 2.154 250 R HA -0.144 4.247 4.340 0.086 0.000 0.366 250 R C -1.063 175.244 176.300 0.012 0.000 1.051 250 R CA 0.834 56.943 56.100 0.015 0.000 0.678 250 R CB -1.355 28.953 30.300 0.014 0.000 2.221 250 R HN 0.720 nan 8.270 nan 0.000 0.470 251 A N 1.430 124.258 122.820 0.013 0.000 2.083 251 A HA 0.817 5.189 4.320 0.086 0.000 0.209 251 A C 0.110 177.701 177.584 0.012 0.000 1.969 251 A CA 1.006 53.049 52.037 0.011 0.000 0.933 251 A CB 0.458 19.465 19.000 0.012 0.000 1.304 251 A HN 1.367 nan 8.150 nan 0.000 0.621 252 V N -3.505 116.417 119.914 0.013 0.000 2.618 252 V HA 0.214 4.386 4.120 0.086 0.000 0.303 252 V C -0.019 176.083 176.094 0.013 0.000 1.916 252 V CA -0.727 61.581 62.300 0.013 0.000 0.848 252 V CB -0.037 31.793 31.823 0.012 0.000 1.271 252 V HN 0.479 nan 8.190 nan 0.000 0.321 253 S N 0.000 115.708 115.700 0.013 0.000 2.498 253 S HA 0.000 4.522 4.470 0.086 0.000 0.327 253 S CA 0.000 58.208 58.200 0.012 0.000 1.107 253 S CB 0.000 63.208 63.200 0.013 0.000 0.593 253 S HN 0.000 nan 8.310 nan 0.000 0.517