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 1svq_1_A DATA FIRST_RESID 158 DATA SEQUENCE EYKPRLLHIS GDKNAKVAEV PLATSSLNSG DcFLLDAGLT IYQFNGSKSS DATA SEQUENCE PQEKNKAAEV ARAIDAERKG LPKVEVFcET DSDIPAEFWK LLGG 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 158 E HA 0.000 4.070 4.350 -0.467 0.000 0.291 158 E C 0.000 176.453 176.600 -0.245 0.000 1.382 158 E CA 0.000 56.222 56.400 -0.297 0.000 0.976 158 E CB 0.000 29.585 29.700 -0.191 0.000 0.812 159 Y N -0.524 119.774 120.300 -0.003 0.000 2.536 159 Y HA -0.098 4.447 4.550 -0.008 0.000 0.354 159 Y C 0.199 176.094 175.900 -0.008 0.000 1.266 159 Y CA -0.180 57.915 58.100 -0.008 0.000 1.494 159 Y CB 0.520 38.972 38.460 -0.012 0.000 1.355 159 Y HN -0.248 7.426 8.280 -1.009 0.000 0.683 160 K N 1.707 122.208 120.400 0.168 0.000 2.419 160 K HA 0.432 4.791 4.320 0.066 0.000 0.244 160 K C -2.151 174.487 176.600 0.063 0.000 1.045 160 K CA -2.530 53.806 56.287 0.081 0.000 1.004 160 K CB 0.296 32.827 32.500 0.052 0.000 1.376 160 K HN 0.240 8.607 8.250 0.196 0.000 0.460 161 P HA 0.655 5.266 4.420 0.018 -0.179 0.276 161 P C -0.592 176.729 177.300 0.034 0.000 1.244 161 P CA -0.914 62.211 63.100 0.041 0.000 0.801 161 P CB 1.094 32.827 31.700 0.056 0.000 1.006 162 R N -2.405 118.111 120.500 0.028 0.000 2.564 162 R HA 0.267 4.632 4.340 0.041 0.000 0.284 162 R C -1.666 174.675 176.300 0.069 0.000 1.031 162 R CA -1.395 54.724 56.100 0.032 0.000 0.904 162 R CB 3.114 33.413 30.300 -0.001 0.000 1.199 162 R HN 0.274 8.554 8.270 0.017 0.000 0.443 163 L N 3.870 125.161 121.223 0.113 0.000 2.294 163 L HA 0.374 4.910 4.340 0.326 0.000 0.283 163 L C -2.502 174.408 176.870 0.066 0.000 1.015 163 L CA -0.930 54.063 54.840 0.256 0.000 0.831 163 L CB 0.707 42.984 42.059 0.362 0.000 1.217 163 L HN 0.304 8.590 8.230 0.094 0.000 0.420 164 L N 3.632 124.689 121.223 -0.277 0.000 2.331 164 L HA 0.488 4.785 4.340 -0.273 -0.120 0.275 164 L C -1.876 174.171 176.870 -1.371 0.000 1.022 164 L CA -2.208 52.327 54.840 -0.508 0.000 0.812 164 L CB 3.043 44.896 42.059 -0.344 0.000 1.257 164 L HN 0.708 8.795 8.230 -0.237 0.000 0.435 165 H N 5.484 124.009 119.070 -0.909 0.000 2.538 165 H HA 0.268 3.790 4.556 -1.723 0.000 0.353 165 H C -1.930 173.194 175.328 -0.339 0.000 1.109 165 H CA -1.280 54.273 56.048 -0.824 0.000 1.192 165 H CB 3.848 33.571 29.762 -0.065 0.000 1.555 165 H HN 0.526 8.627 8.280 -0.298 0.000 0.518 166 I N 6.879 127.445 120.570 -0.007 0.000 2.495 166 I HA 0.268 4.489 4.170 0.084 0.000 0.277 166 I C -2.425 173.810 176.117 0.197 0.000 1.045 166 I CA -2.141 59.206 61.300 0.078 0.000 1.135 166 I CB -1.307 36.649 38.000 -0.073 0.000 1.241 166 I HN -0.004 8.026 8.210 -0.301 0.000 0.469 167 S N 3.903 119.780 115.700 0.295 0.000 2.643 167 S HA 0.226 4.774 4.470 0.128 0.000 0.266 167 S C -1.452 173.221 174.600 0.122 0.000 1.130 167 S CA -0.437 57.899 58.200 0.228 0.000 0.817 167 S CB 1.495 64.955 63.200 0.433 0.000 1.107 167 S HN 0.517 8.978 8.310 0.252 0.000 0.471 168 G N 0.042 108.897 108.800 0.091 0.000 4.300 168 G HA2 -0.069 3.911 3.960 0.033 0.000 0.230 168 G HA3 -0.069 4.148 3.960 0.021 -0.243 0.230 168 G C -1.311 173.612 174.900 0.038 0.000 3.208 168 G CA 0.253 45.379 45.100 0.042 0.000 0.792 168 G HN 0.376 8.728 8.290 0.103 0.000 0.307 169 D N -0.799 119.631 120.400 0.050 0.000 3.630 169 D HA -0.522 4.142 4.640 0.041 0.000 0.154 169 D C 0.751 177.067 176.300 0.026 0.000 0.923 169 D CA 2.588 56.610 54.000 0.037 0.000 0.967 169 D CB -0.628 40.191 40.800 0.033 0.000 0.459 169 D HN -0.175 8.236 8.370 0.069 0.000 0.425 170 K N -1.529 118.883 120.400 0.020 0.000 2.296 170 K HA -0.117 4.211 4.320 0.014 0.000 0.200 170 K C 0.842 177.449 176.600 0.011 0.000 1.048 170 K CA 1.228 57.524 56.287 0.014 0.000 0.966 170 K CB 0.303 32.810 32.500 0.012 0.000 0.754 170 K HN 0.015 8.276 8.250 0.020 0.000 0.466 171 N N -0.412 118.294 118.700 0.011 0.000 3.234 171 N HA 0.066 4.808 4.740 0.004 0.000 0.272 171 N C -1.773 173.741 175.510 0.006 0.000 1.254 171 N CA -1.492 51.561 53.050 0.006 0.000 1.087 171 N CB 0.119 38.608 38.487 0.003 0.000 1.356 171 N HN -0.348 8.007 8.380 0.014 0.033 0.511 172 A N 2.794 125.619 122.820 0.008 0.000 2.555 172 A HA -0.158 4.265 4.320 0.022 -0.090 0.233 172 A C -1.109 176.475 177.584 0.001 0.000 1.060 172 A CA 1.058 53.102 52.037 0.011 0.000 0.759 172 A CB 0.161 19.167 19.000 0.010 0.000 0.995 172 A HN -0.228 7.886 8.150 0.008 0.040 0.506 173 K N -0.430 119.971 120.400 0.001 0.000 2.572 173 K HA 0.226 4.536 4.320 -0.017 0.000 0.263 173 K C -2.597 173.992 176.600 -0.018 0.000 0.932 173 K CA -0.719 55.557 56.287 -0.019 0.000 0.838 173 K CB 3.132 35.610 32.500 -0.037 0.000 1.366 173 K HN 0.293 8.418 8.250 0.017 0.136 0.425 174 V N 1.813 121.713 119.914 -0.024 0.000 3.007 174 V HA 0.943 5.201 4.120 0.012 -0.131 0.311 174 V C -2.022 174.046 176.094 -0.044 0.000 1.120 174 V CA -2.209 60.080 62.300 -0.020 0.000 0.980 174 V CB 2.821 34.630 31.823 -0.023 0.000 1.033 174 V HN 0.170 8.343 8.190 -0.027 0.000 0.429 175 A N 5.132 127.921 122.820 -0.052 0.000 2.489 175 A HA 0.189 4.477 4.320 -0.053 0.000 0.293 175 A C -2.404 175.148 177.584 -0.053 0.000 1.004 175 A CA -0.375 51.631 52.037 -0.051 0.000 0.626 175 A CB 2.175 21.149 19.000 -0.043 0.000 1.345 175 A HN 0.518 8.640 8.150 -0.046 0.000 0.447 176 E N -0.913 119.262 120.200 -0.041 0.000 2.442 176 E HA -0.178 4.139 4.350 -0.055 0.000 0.260 176 E C -0.564 176.046 176.600 0.016 0.000 1.148 176 E CA 1.425 57.808 56.400 -0.028 0.000 0.976 176 E CB 0.667 30.358 29.700 -0.016 0.000 0.967 176 E HN -0.002 8.336 8.360 -0.037 0.000 0.454 177 V N -1.568 118.377 119.914 0.052 0.000 3.177 177 V HA 0.444 4.621 4.120 0.094 0.000 0.287 177 V C -3.256 172.917 176.094 0.131 0.000 1.465 177 V CA -3.389 58.985 62.300 0.124 0.000 1.020 177 V CB 3.416 35.390 31.823 0.253 0.000 1.152 177 V HN 0.030 8.240 8.190 0.034 0.000 0.448 178 P HA 0.137 4.604 4.420 0.078 0.000 0.289 178 P C -0.987 176.383 177.300 0.116 0.000 1.299 178 P CA -0.802 62.355 63.100 0.095 0.000 0.766 178 P CB 0.753 32.495 31.700 0.071 0.000 1.226 179 L N -4.127 117.147 121.223 0.084 0.000 2.483 179 L HA -0.143 4.251 4.340 0.090 0.000 0.276 179 L C -0.552 176.354 176.870 0.061 0.000 1.213 179 L CA 1.499 56.383 54.840 0.073 0.000 0.843 179 L CB 0.111 42.199 42.059 0.048 0.000 1.107 179 L HN -0.287 7.983 8.230 0.067 0.000 0.487 180 A N 2.800 125.636 122.820 0.026 0.000 2.333 180 A HA 0.179 4.510 4.320 0.018 0.000 0.298 180 A C -1.191 176.353 177.584 -0.067 0.000 1.239 180 A CA 0.181 52.219 52.037 0.002 0.000 0.896 180 A CB 1.177 20.196 19.000 0.031 0.000 1.421 180 A HN 0.022 8.179 8.150 0.012 0.000 0.433 181 T N 1.671 116.193 114.554 -0.053 0.000 2.809 181 T HA -0.179 3.990 4.350 -0.303 0.000 0.260 181 T C 1.507 176.286 174.700 0.133 0.000 1.039 181 T CA 1.967 64.024 62.100 -0.071 0.000 1.141 181 T CB -0.224 68.634 68.868 -0.017 0.000 0.869 181 T HN 0.122 8.350 8.240 -0.020 0.000 0.437 182 S N 1.150 116.912 115.700 0.104 0.000 2.348 182 S HA -0.059 4.503 4.470 0.154 0.000 0.219 182 S C 0.714 175.372 174.600 0.096 0.000 1.033 182 S CA 2.201 60.469 58.200 0.113 0.000 0.974 182 S CB -0.174 63.067 63.200 0.068 0.000 0.868 182 S HN -0.247 8.102 8.310 0.064 0.000 0.459 183 S N 1.034 116.774 115.700 0.066 0.000 2.595 183 S HA 0.007 4.523 4.470 0.077 0.000 0.235 183 S C 0.562 175.201 174.600 0.066 0.000 0.974 183 S CA 0.136 58.379 58.200 0.071 0.000 0.942 183 S CB -0.023 63.218 63.200 0.068 0.000 0.766 183 S HN 0.090 8.433 8.310 0.054 0.000 0.536 184 L N -0.120 121.116 121.223 0.022 0.000 2.257 184 L HA -0.157 3.999 4.340 -0.307 0.000 0.208 184 L C -0.172 176.717 176.870 0.031 0.000 1.157 184 L CA 1.598 56.374 54.840 -0.106 0.000 0.836 184 L CB 0.671 42.685 42.059 -0.074 0.000 1.175 184 L HN -1.005 7.053 8.230 0.046 0.200 0.589 185 N N -2.701 115.995 118.700 -0.008 0.000 2.726 185 N HA 0.018 4.857 4.740 0.164 0.000 0.253 185 N C -1.218 174.386 175.510 0.156 0.000 1.530 185 N CA -1.020 52.103 53.050 0.121 0.000 0.772 185 N CB -0.793 37.802 38.487 0.180 0.000 1.220 185 N HN 0.109 8.377 8.380 -0.186 0.000 0.508 186 S N 1.643 117.509 115.700 0.277 0.000 2.558 186 S HA -0.292 4.536 4.470 0.597 0.000 0.288 186 S C 0.875 175.590 174.600 0.192 0.000 1.318 186 S CA 2.197 60.626 58.200 0.382 0.000 1.056 186 S CB -0.028 63.404 63.200 0.387 0.000 0.853 186 S HN -0.010 8.463 8.310 0.271 0.000 0.505 187 G N 6.402 115.276 108.800 0.122 0.000 2.307 187 G HA2 -0.282 3.803 3.960 0.072 0.000 0.210 187 G HA3 -0.282 3.728 3.960 0.083 0.000 0.210 187 G C -1.789 173.111 174.900 0.001 0.000 1.005 187 G CA -0.003 45.136 45.100 0.065 0.000 0.634 187 G HN 0.501 8.856 8.290 0.108 0.000 0.496 188 D N 0.391 120.772 120.400 -0.032 0.000 2.592 188 D HA 0.902 5.697 4.640 -0.029 -0.172 0.259 188 D C -0.809 175.394 176.300 -0.162 0.000 1.144 188 D CA -1.589 52.384 54.000 -0.045 0.000 1.080 188 D CB 2.871 43.702 40.800 0.051 0.000 1.225 188 D HN -0.487 7.807 8.370 -0.023 0.063 0.619 189 c N -1.323 117.197 118.600 -0.133 0.000 2.347 189 c HA 0.103 4.473 4.570 -0.309 0.016 0.353 189 c C -1.394 172.588 174.090 -0.180 0.000 1.273 189 c CA 1.322 57.531 56.329 -0.199 0.000 1.861 189 c CB -1.063 41.360 42.510 -0.145 0.000 2.420 189 c HN 0.072 8.380 8.230 -0.068 -0.119 0.542 190 F N 5.207 124.939 119.950 -0.363 0.000 2.598 190 F HA 0.110 4.483 4.527 -0.257 0.000 0.327 190 F C -2.513 173.168 175.800 -0.198 0.000 1.057 190 F CA -0.852 56.986 58.000 -0.269 0.000 0.957 190 F CB 4.948 43.822 39.000 -0.210 0.000 1.278 190 F HN 0.160 8.252 8.300 -0.259 0.052 0.484 191 L N 3.053 124.068 121.223 -0.347 0.000 2.482 191 L HA 0.489 4.929 4.340 -0.110 -0.166 0.269 191 L C -2.615 174.216 176.870 -0.066 0.000 0.967 191 L CA -0.688 54.045 54.840 -0.179 0.000 0.851 191 L CB 4.178 46.093 42.059 -0.241 0.000 1.242 191 L HN 0.385 7.923 8.230 -1.154 0.000 0.404 192 L N 3.206 124.430 121.223 0.001 0.000 2.317 192 L HA 0.991 5.552 4.340 0.070 -0.180 0.281 192 L C -1.869 174.948 176.870 -0.089 0.000 1.024 192 L CA -2.089 52.763 54.840 0.020 0.000 0.810 192 L CB 2.765 44.866 42.059 0.070 0.000 1.240 192 L HN 0.311 8.401 8.230 -0.046 0.112 0.427 193 D N 3.095 123.452 120.400 -0.072 0.000 2.256 193 D HA 0.244 4.801 4.640 -0.139 0.000 0.240 193 D C -1.939 174.296 176.300 -0.107 0.000 1.062 193 D CA -0.592 53.346 54.000 -0.103 0.000 0.832 193 D CB 3.664 44.422 40.800 -0.070 0.000 1.135 193 D HN 0.226 8.471 8.370 -0.027 0.108 0.484 194 A N 5.124 127.848 122.820 -0.162 0.000 2.466 194 A HA 0.441 4.706 4.320 -0.091 0.000 0.291 194 A C -0.818 176.676 177.584 -0.150 0.000 1.234 194 A CA -1.671 50.272 52.037 -0.157 0.000 0.752 194 A CB 1.742 20.594 19.000 -0.247 0.000 1.153 194 A HN 0.315 8.349 8.150 -0.194 0.000 0.458 195 G N 3.137 111.884 108.800 -0.089 0.000 2.704 195 G HA2 -0.462 3.482 3.960 -0.027 0.000 0.344 195 G HA3 -0.462 3.435 3.960 -0.106 0.000 0.344 195 G C -0.105 174.749 174.900 -0.078 0.000 1.200 195 G CA 1.922 46.979 45.100 -0.073 0.000 0.962 195 G HN 0.187 8.449 8.290 -0.046 0.000 0.552 196 L N 2.963 124.131 121.223 -0.091 0.000 2.416 196 L HA 0.314 4.622 4.340 -0.053 0.000 0.216 196 L C 0.344 177.167 176.870 -0.078 0.000 1.098 196 L CA 1.139 55.938 54.840 -0.068 0.000 0.840 196 L CB 0.755 42.784 42.059 -0.051 0.000 0.981 196 L HN -0.038 8.123 8.230 -0.115 0.000 0.462 197 T N 0.694 115.177 114.554 -0.119 0.000 2.847 197 T HA 0.294 4.761 4.350 -0.051 -0.148 0.279 197 T C -0.938 173.641 174.700 -0.202 0.000 0.984 197 T CA 0.954 62.978 62.100 -0.128 0.000 0.988 197 T CB 1.116 69.886 68.868 -0.163 0.000 1.040 197 T HN -0.276 7.875 8.240 -0.147 0.000 0.528 198 I N -0.150 120.313 120.570 -0.178 0.000 2.685 198 I HA 0.210 4.348 4.170 -0.281 -0.136 0.289 198 I C -2.326 173.791 176.117 0.001 0.000 1.292 198 I CA 0.290 61.482 61.300 -0.181 0.000 1.050 198 I CB 4.441 42.384 38.000 -0.094 0.000 1.301 198 I HN 0.189 8.375 8.210 -0.040 0.000 0.425 199 Y N 5.779 125.989 120.300 -0.149 0.000 2.478 199 Y HA 0.392 4.909 4.550 -0.268 -0.128 0.329 199 Y C -0.685 175.013 175.900 -0.338 0.000 0.967 199 Y CA -3.726 54.222 58.100 -0.254 0.000 1.255 199 Y CB -0.304 38.016 38.460 -0.235 0.000 1.103 199 Y HN 0.537 8.671 8.280 -0.243 0.000 0.497 200 Q N 4.591 124.251 119.800 -0.233 0.000 2.489 200 Q HA -0.061 4.286 4.340 -0.186 -0.118 0.231 200 Q C -0.587 175.173 176.000 -0.400 0.000 1.273 200 Q CA -0.645 54.992 55.803 -0.276 0.000 0.898 200 Q CB -0.079 28.496 28.738 -0.271 0.000 1.545 200 Q HN 0.228 8.266 8.270 -0.241 0.087 0.538 201 F N 9.323 129.086 119.950 -0.313 0.000 2.679 201 F HA 0.081 4.571 4.527 -0.061 0.000 0.351 201 F C -1.525 174.323 175.800 0.080 0.000 1.279 201 F CA -3.087 54.869 58.000 -0.073 0.000 1.227 201 F CB -1.071 37.870 39.000 -0.099 0.000 1.623 201 F HN 0.033 8.266 8.300 -0.027 0.051 0.666 202 N N 7.087 125.599 118.700 -0.313 0.000 2.479 202 N HA -0.134 4.460 4.740 -0.374 -0.078 0.257 202 N C -0.951 174.143 175.510 -0.694 0.000 1.232 202 N CA 0.795 53.617 53.050 -0.381 0.000 0.920 202 N CB 1.075 39.470 38.487 -0.153 0.000 1.105 202 N HN 0.183 8.373 8.380 -0.192 0.075 0.444 203 G N -0.688 107.785 108.800 -0.544 0.000 2.487 203 G HA2 0.331 4.359 3.960 -0.364 0.000 0.314 203 G HA3 0.331 4.232 3.960 -0.331 -0.140 0.314 203 G C -0.243 174.609 174.900 -0.080 0.000 1.267 203 G CA -1.090 43.792 45.100 -0.364 0.000 0.937 203 G HN -0.188 7.849 8.290 -0.378 0.026 0.481 204 S N 4.523 120.236 115.700 0.022 0.000 2.500 204 S HA -0.291 4.211 4.470 0.025 -0.017 0.239 204 S C 0.945 175.566 174.600 0.035 0.000 0.989 204 S CA 1.911 60.135 58.200 0.040 0.000 0.951 204 S CB 0.178 63.419 63.200 0.069 0.000 0.759 204 S HN -0.456 7.759 8.310 0.082 0.145 0.523 205 K N -2.581 117.844 120.400 0.042 0.000 2.515 205 K HA -0.160 4.185 4.320 0.041 0.000 0.196 205 K C -0.516 176.103 176.600 0.030 0.000 1.038 205 K CA 0.661 56.974 56.287 0.042 0.000 0.967 205 K CB -0.006 32.527 32.500 0.055 0.000 0.780 205 K HN 0.153 8.333 8.250 0.048 0.099 0.483 206 S N -3.384 112.326 115.700 0.018 0.000 2.626 206 S HA 0.220 4.701 4.470 0.018 0.000 0.275 206 S C -0.811 173.789 174.600 -0.001 0.000 1.175 206 S CA -0.859 57.349 58.200 0.014 0.000 0.982 206 S CB 2.187 65.402 63.200 0.024 0.000 1.093 206 S HN -0.480 7.765 8.310 0.008 0.070 0.472 207 S N 3.679 119.380 115.700 0.002 0.000 2.748 207 S HA 0.425 4.886 4.470 -0.014 0.000 0.241 207 S C -0.485 174.111 174.600 -0.007 0.000 1.064 207 S CA 0.786 58.983 58.200 -0.005 0.000 0.892 207 S CB -1.027 62.174 63.200 0.003 0.000 0.810 207 S HN 0.498 8.812 8.310 0.008 0.000 0.555 208 P HA -0.069 4.348 4.420 -0.006 0.000 0.214 208 P C 1.301 178.598 177.300 -0.004 0.000 1.162 208 P CA 2.880 65.978 63.100 -0.003 0.000 0.874 208 P CB -0.201 31.500 31.700 0.001 0.000 0.784 209 Q N -1.615 118.186 119.800 0.001 0.000 1.948 209 Q HA -0.445 3.895 4.340 0.001 0.000 0.205 209 Q C 1.921 177.920 176.000 -0.002 0.000 0.992 209 Q CA 3.710 59.515 55.803 0.003 0.000 0.849 209 Q CB -1.538 27.209 28.738 0.014 0.000 0.918 209 Q HN 0.439 8.712 8.270 0.005 0.000 0.421 210 E N -1.475 118.725 120.200 -0.001 0.000 2.204 210 E HA -0.338 4.007 4.350 -0.007 0.000 0.195 210 E C 1.854 178.432 176.600 -0.036 0.000 0.990 210 E CA 2.661 59.052 56.400 -0.015 0.000 0.821 210 E CB -1.571 28.118 29.700 -0.019 0.000 0.750 210 E HN 0.506 8.869 8.360 0.006 0.000 0.477 211 K N 0.843 121.224 120.400 -0.031 0.000 2.097 211 K HA -0.288 4.002 4.320 -0.050 0.000 0.205 211 K C 2.165 178.745 176.600 -0.033 0.000 1.050 211 K CA 3.144 59.409 56.287 -0.036 0.000 0.938 211 K CB -0.242 32.242 32.500 -0.025 0.000 0.718 211 K HN -0.178 7.866 8.250 -0.022 0.193 0.442 212 N N -0.318 118.367 118.700 -0.025 0.000 2.132 212 N HA -0.220 4.506 4.740 -0.024 0.000 0.187 212 N C 2.118 177.611 175.510 -0.029 0.000 1.038 212 N CA 3.421 56.457 53.050 -0.023 0.000 0.846 212 N CB 0.278 38.756 38.487 -0.016 0.000 1.012 212 N HN -0.291 8.070 8.380 -0.020 0.008 0.429 213 K N -0.501 119.883 120.400 -0.027 0.000 2.103 213 K HA -0.241 4.062 4.320 -0.029 0.000 0.207 213 K C 2.003 178.574 176.600 -0.047 0.000 1.048 213 K CA 2.858 59.126 56.287 -0.031 0.000 0.930 213 K CB -0.256 32.230 32.500 -0.022 0.000 0.716 213 K HN -0.275 7.963 8.250 -0.021 0.000 0.444 214 A N -1.496 121.290 122.820 -0.056 0.000 1.832 214 A HA -0.256 4.007 4.320 -0.095 0.000 0.214 214 A C 1.189 178.730 177.584 -0.073 0.000 1.204 214 A CA 3.010 54.998 52.037 -0.081 0.000 0.606 214 A CB -0.782 18.160 19.000 -0.097 0.000 0.849 214 A HN 0.168 8.155 8.150 -0.048 0.135 0.445 215 A N -1.351 121.432 122.820 -0.062 0.000 2.009 215 A HA -0.434 3.850 4.320 -0.060 0.000 0.222 215 A C 1.974 179.529 177.584 -0.048 0.000 1.175 215 A CA 2.936 54.941 52.037 -0.054 0.000 0.651 215 A CB -1.021 17.954 19.000 -0.041 0.000 0.815 215 A HN -0.118 7.891 8.150 -0.058 0.106 0.459 216 E N -1.386 118.786 120.200 -0.045 0.000 2.028 216 E HA -0.310 4.019 4.350 -0.035 0.000 0.191 216 E C 2.122 178.693 176.600 -0.048 0.000 0.988 216 E CA 3.340 59.716 56.400 -0.041 0.000 0.799 216 E CB -0.102 29.576 29.700 -0.036 0.000 0.755 216 E HN -0.391 7.830 8.360 -0.045 0.112 0.447 217 V N -0.073 119.806 119.914 -0.059 0.000 2.261 217 V HA -0.421 3.664 4.120 -0.060 0.000 0.246 217 V C 2.033 178.085 176.094 -0.069 0.000 1.047 217 V CA 2.845 65.105 62.300 -0.068 0.000 1.015 217 V CB -0.785 30.984 31.823 -0.090 0.000 0.642 217 V HN -0.721 7.359 8.190 -0.061 0.073 0.446 218 A N -1.272 121.502 122.820 -0.076 0.000 1.972 218 A HA -0.432 3.842 4.320 -0.077 0.000 0.219 218 A C 1.693 179.244 177.584 -0.055 0.000 1.169 218 A CA 3.125 55.118 52.037 -0.073 0.000 0.635 218 A CB -0.600 18.352 19.000 -0.080 0.000 0.810 218 A HN 0.363 8.464 8.150 -0.081 0.000 0.446 219 R N -0.891 119.580 120.500 -0.049 0.000 2.066 219 R HA -0.329 3.989 4.340 -0.036 0.000 0.232 219 R C 1.924 178.203 176.300 -0.035 0.000 1.131 219 R CA 3.146 59.224 56.100 -0.038 0.000 0.955 219 R CB -0.113 30.167 30.300 -0.033 0.000 0.851 219 R HN -0.161 7.969 8.270 -0.051 0.109 0.432 220 A N -0.596 122.201 122.820 -0.037 0.000 1.877 220 A HA -0.247 4.056 4.320 -0.029 0.000 0.216 220 A C 2.348 179.911 177.584 -0.035 0.000 1.186 220 A CA 3.061 55.078 52.037 -0.034 0.000 0.620 220 A CB -0.692 18.287 19.000 -0.035 0.000 0.822 220 A HN -0.353 7.772 8.150 -0.041 0.000 0.443 221 I N -3.278 117.267 120.570 -0.042 0.000 2.493 221 I HA -0.533 3.614 4.170 -0.038 0.000 0.254 221 I C 1.494 177.589 176.117 -0.037 0.000 1.160 221 I CA 4.155 65.430 61.300 -0.042 0.000 1.445 221 I CB -0.665 37.303 38.000 -0.053 0.000 1.086 221 I HN -0.036 8.145 8.210 -0.048 0.000 0.433 222 D N 1.036 121.414 120.400 -0.037 0.000 2.117 222 D HA -0.324 4.297 4.640 -0.031 0.000 0.198 222 D C 1.713 177.998 176.300 -0.025 0.000 0.982 222 D CA 3.190 57.171 54.000 -0.031 0.000 0.828 222 D CB 0.082 40.864 40.800 -0.031 0.000 0.967 222 D HN -0.181 8.024 8.370 -0.040 0.141 0.464 223 A N -1.585 121.221 122.820 -0.024 0.000 2.016 223 A HA -0.142 4.167 4.320 -0.018 0.000 0.217 223 A C 2.015 179.588 177.584 -0.019 0.000 1.162 223 A CA 2.546 54.572 52.037 -0.020 0.000 0.662 223 A CB -0.335 18.654 19.000 -0.019 0.000 0.812 223 A HN -0.236 7.813 8.150 -0.027 0.085 0.450 224 E N -1.395 118.792 120.200 -0.022 0.000 2.051 224 E HA -0.235 4.104 4.350 -0.018 0.000 0.189 224 E C 2.326 178.914 176.600 -0.019 0.000 0.979 224 E CA 2.739 59.127 56.400 -0.020 0.000 0.803 224 E CB 0.145 29.831 29.700 -0.023 0.000 0.761 224 E HN -0.257 7.967 8.360 -0.025 0.121 0.451 225 R N -3.696 116.791 120.500 -0.022 0.000 2.310 225 R HA 0.013 4.342 4.340 -0.018 0.000 0.202 225 R C -0.090 176.200 176.300 -0.017 0.000 0.933 225 R CA -0.108 55.980 56.100 -0.020 0.000 1.054 225 R CB 0.265 30.551 30.300 -0.024 0.000 0.985 225 R HN -0.199 8.056 8.270 -0.025 0.000 0.489 226 K N -5.013 115.377 120.400 -0.017 0.000 3.160 226 K HA -0.290 4.021 4.320 -0.014 0.000 0.280 226 K C -0.188 176.404 176.600 -0.013 0.000 1.154 226 K CA 0.429 56.708 56.287 -0.014 0.000 0.822 226 K CB -3.409 29.084 32.500 -0.011 0.000 1.239 226 K HN -0.338 7.734 8.250 -0.018 0.167 0.489 227 G N -4.151 104.639 108.800 -0.016 0.000 2.196 227 G HA2 -0.456 3.493 3.960 -0.017 0.000 0.268 227 G HA3 -0.456 3.496 3.960 -0.013 0.000 0.268 227 G C 0.046 174.938 174.900 -0.012 0.000 0.975 227 G CA 1.127 46.218 45.100 -0.015 0.000 0.648 227 G HN -0.315 7.940 8.290 -0.019 0.024 0.538 228 L N -0.235 120.981 121.223 -0.013 0.000 2.021 228 L HA -0.116 4.219 4.340 -0.008 0.000 0.215 228 L C -0.856 176.007 176.870 -0.013 0.000 1.074 228 L CA 2.778 57.611 54.840 -0.011 0.000 0.760 228 L CB -1.304 40.748 42.059 -0.012 0.000 0.889 228 L HN -0.389 7.636 8.230 -0.014 0.197 0.433 229 P HA 0.003 4.407 4.420 -0.023 0.003 0.276 229 P C -1.792 175.500 177.300 -0.014 0.000 1.252 229 P CA -0.845 62.242 63.100 -0.022 0.000 0.802 229 P CB 0.729 32.408 31.700 -0.034 0.000 1.035 230 K N 0.395 120.791 120.400 -0.006 0.000 2.130 230 K HA 0.131 4.459 4.320 0.013 0.000 0.268 230 K C -1.361 175.258 176.600 0.032 0.000 0.983 230 K CA -0.689 55.609 56.287 0.018 0.000 0.893 230 K CB 1.363 33.888 32.500 0.040 0.000 1.066 230 K HN 0.088 8.238 8.250 -0.015 0.091 0.450 231 V N 0.628 120.562 119.914 0.033 0.000 2.919 231 V HA 0.662 5.024 4.120 0.053 -0.210 0.316 231 V C -0.481 175.641 176.094 0.047 0.000 1.077 231 V CA -2.934 59.387 62.300 0.034 0.000 0.977 231 V CB 3.255 35.065 31.823 -0.020 0.000 1.039 231 V HN 0.145 8.349 8.190 0.023 0.000 0.441 232 E N 4.695 124.908 120.200 0.022 0.000 2.409 232 E HA 0.289 4.601 4.350 -0.064 0.000 0.259 232 E C -2.017 174.306 176.600 -0.462 0.000 0.932 232 E CA -0.994 55.336 56.400 -0.117 0.000 0.809 232 E CB 2.294 31.915 29.700 -0.131 0.000 1.341 232 E HN 0.420 8.800 8.360 0.033 0.000 0.405 233 V N 4.474 124.153 119.914 -0.392 0.000 2.483 233 V HA 0.615 4.529 4.120 -0.685 -0.204 0.295 233 V C -0.493 175.334 176.094 -0.444 0.000 1.035 233 V CA -1.334 60.659 62.300 -0.511 0.000 0.896 233 V CB 1.681 33.370 31.823 -0.222 0.000 0.986 233 V HN 0.328 8.402 8.190 -0.193 0.000 0.447 234 F N 1.627 121.597 119.950 0.034 0.000 2.683 234 F HA 0.218 4.762 4.527 0.029 0.000 0.333 234 F C -1.791 174.028 175.800 0.032 0.000 1.160 234 F CA -0.976 57.057 58.000 0.056 0.000 1.099 234 F CB 1.458 40.521 39.000 0.105 0.000 1.344 234 F HN 0.383 8.297 8.300 -0.642 0.000 0.534 235 c N 5.286 124.005 118.600 0.198 0.000 2.379 235 c HA 0.156 4.801 4.570 -0.050 -0.105 0.476 235 c C -1.166 172.999 174.090 0.125 0.000 1.068 235 c CA -0.267 56.096 56.329 0.056 0.000 1.406 235 c CB -1.815 40.684 42.510 -0.017 0.000 1.496 235 c HN 0.676 9.008 8.230 0.170 0.000 0.551 236 E N 4.697 125.059 120.200 0.271 0.000 2.243 236 E HA 0.280 4.734 4.350 0.173 0.000 0.260 236 E C -0.751 176.056 176.600 0.345 0.000 0.985 236 E CA -1.019 55.547 56.400 0.278 0.000 0.858 236 E CB 2.691 32.552 29.700 0.268 0.000 1.210 236 E HN 0.013 8.538 8.360 0.428 0.093 0.411 237 T N -2.857 111.835 114.554 0.230 0.000 3.272 237 T HA 0.186 4.738 4.350 0.336 0.000 0.247 237 T C -0.336 174.445 174.700 0.134 0.000 0.990 237 T CA 0.921 63.153 62.100 0.219 0.000 1.213 237 T CB 1.885 70.829 68.868 0.127 0.000 1.124 237 T HN 0.030 8.363 8.240 0.155 0.000 0.401 238 D N 2.570 123.010 120.400 0.066 0.000 2.382 238 D HA -0.235 4.401 4.640 -0.007 0.000 0.240 238 D C -0.003 176.279 176.300 -0.029 0.000 1.146 238 D CA 0.966 54.970 54.000 0.006 0.000 0.897 238 D CB 0.341 41.139 40.800 -0.003 0.000 1.197 238 D HN -0.131 8.278 8.370 0.067 0.000 0.432 239 S N -1.788 113.865 115.700 -0.080 0.000 3.257 239 S HA -0.249 4.133 4.470 -0.148 0.000 0.300 239 S C 0.018 174.521 174.600 -0.162 0.000 1.275 239 S CA 1.591 59.716 58.200 -0.125 0.000 1.023 239 S CB -0.585 62.551 63.200 -0.108 0.000 1.180 239 S HN 0.404 8.664 8.310 -0.083 0.000 0.660 240 D N -3.576 116.751 120.400 -0.122 0.000 2.389 240 D HA -0.257 4.258 4.640 -0.208 0.000 0.221 240 D C -0.413 175.713 176.300 -0.290 0.000 0.974 240 D CA 1.855 55.746 54.000 -0.180 0.000 0.923 240 D CB -0.204 40.657 40.800 0.101 0.000 0.892 240 D HN -0.120 8.131 8.370 -0.066 0.080 0.518 241 I N -1.939 118.363 120.570 -0.448 0.000 2.620 241 I HA 0.278 3.722 4.170 -1.209 0.000 0.280 241 I C -2.504 173.319 176.117 -0.489 0.000 1.143 241 I CA -3.853 56.830 61.300 -1.027 0.000 1.163 241 I CB 0.727 37.793 38.000 -1.557 0.000 1.461 241 I HN -0.656 7.253 8.210 -0.373 0.077 0.530 242 P HA 0.204 4.592 4.420 -0.055 0.000 0.281 242 P C 0.234 177.647 177.300 0.188 0.000 1.286 242 P CA -1.161 61.972 63.100 0.055 0.000 0.772 242 P CB 0.288 32.025 31.700 0.061 0.000 0.862 243 A N 6.657 129.508 122.820 0.052 0.000 2.067 243 A HA -0.477 3.884 4.320 0.068 0.000 0.224 243 A C 2.059 179.727 177.584 0.141 0.000 1.172 243 A CA 3.016 55.099 52.037 0.076 0.000 0.662 243 A CB -0.619 18.393 19.000 0.021 0.000 0.814 243 A HN 0.647 8.780 8.150 -0.027 0.000 0.468 244 E N -0.669 119.631 120.200 0.167 0.000 2.028 244 E HA -0.209 4.235 4.350 0.156 0.000 0.191 244 E C 1.741 178.526 176.600 0.308 0.000 0.988 244 E CA 2.489 59.009 56.400 0.201 0.000 0.799 244 E CB -0.849 28.955 29.700 0.174 0.000 0.755 244 E HN 0.213 8.606 8.360 0.144 0.053 0.447 245 F N 1.108 121.194 119.950 0.226 0.000 2.163 245 F HA -0.113 4.602 4.527 0.313 0.000 0.297 245 F C 1.130 176.880 175.800 -0.083 0.000 1.094 245 F CA 1.501 59.601 58.000 0.167 0.000 1.290 245 F CB -0.167 38.911 39.000 0.130 0.000 1.017 245 F HN -0.551 8.024 8.300 0.458 0.000 0.483 246 W N -2.292 118.667 121.300 -0.569 0.000 2.467 246 W HA -0.323 3.711 4.660 -1.044 0.000 0.275 246 W C 1.817 178.172 176.519 -0.274 0.000 1.239 246 W CA 3.324 60.266 57.345 -0.671 0.000 1.266 246 W CB -0.427 28.715 29.460 -0.530 0.000 1.112 246 W HN -0.188 8.104 8.180 0.187 0.000 0.576 247 K N -0.195 120.232 120.400 0.045 0.000 2.116 247 K HA -0.209 4.183 4.320 0.043 -0.046 0.203 247 K C 1.275 177.898 176.600 0.039 0.000 1.052 247 K CA 2.323 58.641 56.287 0.050 0.000 0.952 247 K CB -0.581 31.964 32.500 0.074 0.000 0.729 247 K HN -0.468 7.619 8.250 0.095 0.220 0.446 248 L N -0.889 120.371 121.223 0.061 0.000 1.961 248 L HA -0.301 4.082 4.340 0.071 0.000 0.210 248 L C 1.869 178.760 176.870 0.035 0.000 1.072 248 L CA 3.469 58.352 54.840 0.071 0.000 0.749 248 L CB 0.382 42.515 42.059 0.124 0.000 0.889 248 L HN -0.385 7.819 8.230 0.093 0.082 0.432 249 L N -5.024 116.194 121.223 -0.007 0.000 2.307 249 L HA 0.194 4.548 4.340 0.023 0.000 0.211 249 L C 1.378 178.208 176.870 -0.067 0.000 1.099 249 L CA 1.499 56.326 54.840 -0.021 0.000 0.816 249 L CB 0.325 42.399 42.059 0.024 0.000 0.952 249 L HN -0.309 7.900 8.230 -0.034 0.000 0.455 250 G N -2.038 106.691 108.800 -0.118 0.000 2.576 250 G HA2 0.060 3.999 3.960 -0.036 0.000 0.210 250 G HA3 0.060 4.041 3.960 -0.032 -0.040 0.210 250 G C 0.297 175.197 174.900 -0.000 0.000 1.143 250 G CA 0.015 45.086 45.100 -0.048 0.000 0.819 250 G HN -0.442 7.638 8.290 -0.183 0.100 0.534 251 G N 0.000 108.805 108.800 0.008 0.000 5.446 251 G HA2 0.000 nan 3.960 nan 0.000 0.244 251 G HA3 0.000 3.983 3.960 0.032 -0.004 0.244 251 G CA 0.000 45.115 45.100 0.026 0.000 0.502 251 G HN 0.000 8.155 8.290 -0.003 0.133 0.925