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 2bse_1_A DATA FIRST_RESID 158 DATA SEQUENCE SIDVPVQTLT VEAGNGLQLQ LTKKNNDLVI VRFFGSVSNI QKGWNMSGTW DATA SEQUENCE VDRPFRPAAV QSLVGHFAGR DTSFHIDINP NGSITWWGAN IDKTPIATRG DATA SEQUENCE NGSYFIK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 158 S C 0.000 174.600 174.600 0.000 0.000 1.055 158 S CA 0.000 58.200 58.200 0.001 0.000 1.107 158 S CB 0.000 63.201 63.200 0.001 0.000 0.593 159 I N 3.349 123.919 120.570 -0.000 0.000 2.359 159 I HA 0.375 4.547 4.170 0.004 0.000 0.294 159 I C -0.236 175.880 176.117 -0.001 0.000 0.987 159 I CA -0.322 60.977 61.300 -0.001 0.000 1.225 159 I CB 1.469 39.467 38.000 -0.002 0.000 1.366 159 I HN 0.591 nan 8.210 nan 0.000 0.466 160 D N 5.900 126.299 120.400 -0.002 0.000 2.210 160 D HA 0.520 5.163 4.640 0.004 0.000 0.249 160 D C -0.992 175.306 176.300 -0.003 0.000 1.078 160 D CA -0.092 53.907 54.000 -0.001 0.000 0.875 160 D CB 1.236 42.036 40.800 -0.001 0.000 1.175 160 D HN 0.212 nan 8.370 nan 0.000 0.440 161 V N 1.147 121.060 119.914 -0.003 0.000 2.876 161 V HA 0.721 4.843 4.120 0.004 0.000 0.312 161 V C -2.599 173.491 176.094 -0.007 0.000 1.085 161 V CA -2.168 60.128 62.300 -0.007 0.000 0.945 161 V CB 1.317 33.136 31.823 -0.007 0.000 1.017 161 V HN 0.427 nan 8.190 nan 0.000 0.428 162 P HA 0.361 nan 4.420 nan 0.000 0.268 162 P C -0.823 176.469 177.300 -0.013 0.000 1.204 162 P CA 0.058 63.151 63.100 -0.013 0.000 0.768 162 P CB 0.799 32.486 31.700 -0.021 0.000 0.842 163 V N 4.088 124.002 119.914 -0.001 0.000 2.444 163 V HA 0.344 4.466 4.120 0.004 0.000 0.294 163 V C 0.048 176.160 176.094 0.030 0.000 1.022 163 V CA -0.500 61.807 62.300 0.011 0.000 0.850 163 V CB 1.417 33.253 31.823 0.022 0.000 0.992 163 V HN 0.495 nan 8.190 nan 0.000 0.426 164 Q N 1.382 121.207 119.800 0.041 0.000 2.351 164 Q HA 0.747 5.090 4.340 0.004 0.000 0.273 164 Q C -0.859 175.322 176.000 0.303 0.000 1.077 164 Q CA -0.566 55.312 55.803 0.126 0.000 0.843 164 Q CB 2.645 31.399 28.738 0.027 0.000 1.367 164 Q HN 0.745 nan 8.270 nan 0.000 0.449 165 T N 1.328 116.101 114.554 0.364 0.000 2.952 165 T HA 0.647 5.000 4.350 0.004 0.000 0.305 165 T C -1.949 172.803 174.700 0.088 0.000 1.064 165 T CA -0.470 61.774 62.100 0.240 0.000 1.008 165 T CB 1.095 70.030 68.868 0.111 0.000 1.078 165 T HN 0.378 nan 8.240 nan 0.000 0.459 166 L N 2.857 123.960 121.223 -0.200 0.000 2.482 166 L HA 0.730 5.073 4.340 0.004 0.000 0.263 166 L C -0.972 175.758 176.870 -0.233 0.000 0.957 166 L CA -0.076 54.545 54.840 -0.365 0.000 0.836 166 L CB 2.498 43.975 42.059 -0.969 0.000 1.324 166 L HN 0.617 nan 8.230 nan 0.000 0.406 167 T N 3.773 118.253 114.554 -0.124 0.000 2.779 167 T HA 0.689 5.041 4.350 0.004 0.000 0.280 167 T C -0.926 173.753 174.700 -0.034 0.000 0.987 167 T CA -0.400 61.668 62.100 -0.054 0.000 0.966 167 T CB 1.447 70.303 68.868 -0.020 0.000 0.933 167 T HN 0.352 nan 8.240 nan 0.000 0.442 168 V N 3.732 123.646 119.914 0.001 0.000 2.378 168 V HA 0.317 4.439 4.120 0.004 0.000 0.288 168 V C -0.032 176.107 176.094 0.074 0.000 1.016 168 V CA -0.982 61.340 62.300 0.037 0.000 0.840 168 V CB 1.649 33.499 31.823 0.046 0.000 0.994 168 V HN 0.763 nan 8.190 nan 0.000 0.431 169 E N 3.627 123.868 120.200 0.068 0.000 1.865 169 E HA 0.248 4.600 4.350 0.004 0.000 0.269 169 E C 1.137 177.789 176.600 0.087 0.000 1.177 169 E CA 0.013 56.456 56.400 0.073 0.000 0.932 169 E CB 1.254 30.986 29.700 0.052 0.000 1.066 169 E HN 0.774 nan 8.360 nan 0.000 0.405 170 A N 2.756 125.636 122.820 0.100 0.000 2.067 170 A HA 0.176 4.498 4.320 0.004 0.000 0.219 170 A C 1.145 178.776 177.584 0.079 0.000 1.158 170 A CA 1.075 53.176 52.037 0.106 0.000 0.661 170 A CB -0.218 18.860 19.000 0.129 0.000 0.801 170 A HN 0.707 nan 8.150 nan 0.000 0.452 171 G N -1.874 106.954 108.800 0.047 0.000 2.570 171 G HA2 0.065 4.027 3.960 0.004 0.000 0.686 171 G HA3 0.065 4.027 3.960 0.004 0.000 0.686 171 G C -0.042 174.827 174.900 -0.051 0.000 1.257 171 G CA -0.201 44.907 45.100 0.012 0.000 0.846 171 G HN 0.740 nan 8.290 nan 0.000 0.627 172 N N -0.865 117.785 118.700 -0.084 0.000 2.778 172 N HA -0.249 4.493 4.740 0.004 0.000 0.249 172 N C 1.707 177.125 175.510 -0.155 0.000 1.069 172 N CA 3.014 55.968 53.050 -0.159 0.000 0.831 172 N CB -1.103 37.221 38.487 -0.272 0.000 1.142 172 N HN 2.643 nan 8.380 nan 0.000 0.573 173 G N -0.227 108.521 108.800 -0.085 0.000 2.259 173 G HA2 -0.287 3.675 3.960 0.004 0.000 0.217 173 G HA3 -0.287 3.675 3.960 0.004 0.000 0.217 173 G C -0.061 174.829 174.900 -0.016 0.000 1.001 173 G CA 0.199 45.266 45.100 -0.055 0.000 0.627 173 G HN 0.364 nan 8.290 nan 0.000 0.501 174 L N 1.945 123.148 121.223 -0.033 0.000 2.477 174 L HA 0.596 4.938 4.340 0.004 0.000 0.272 174 L C 0.495 177.440 176.870 0.126 0.000 1.157 174 L CA 0.330 55.194 54.840 0.040 0.000 0.889 174 L CB 1.004 43.072 42.059 0.014 0.000 1.158 174 L HN 0.433 nan 8.230 nan 0.000 0.473 175 Q N 5.023 124.943 119.800 0.200 0.000 2.293 175 Q HA 0.605 4.947 4.340 0.004 0.000 0.261 175 Q C -1.719 174.468 176.000 0.312 0.000 0.960 175 Q CA -0.679 55.262 55.803 0.230 0.000 0.882 175 Q CB 1.201 30.085 28.738 0.244 0.000 1.275 175 Q HN 0.718 nan 8.270 nan 0.000 0.445 176 L N 2.954 124.319 121.223 0.236 0.000 2.362 176 L HA 0.478 4.820 4.340 0.004 0.000 0.275 176 L C -0.505 176.442 176.870 0.129 0.000 0.998 176 L CA -0.848 54.109 54.840 0.194 0.000 0.820 176 L CB 1.964 44.117 42.059 0.157 0.000 1.270 176 L HN 0.556 nan 8.230 nan 0.000 0.415 177 Q N 3.888 123.766 119.800 0.129 0.000 2.381 177 Q HA 0.476 4.818 4.340 0.004 0.000 0.263 177 Q C -1.532 174.476 176.000 0.014 0.000 1.030 177 Q CA -0.758 55.098 55.803 0.088 0.000 0.772 177 Q CB 1.840 30.697 28.738 0.198 0.000 1.232 177 Q HN 0.525 nan 8.270 nan 0.000 0.476 178 L N 2.436 123.626 121.223 -0.054 0.000 2.282 178 L HA 0.475 4.817 4.340 0.004 0.000 0.288 178 L C 0.082 177.005 176.870 0.090 0.000 1.033 178 L CA -0.070 54.753 54.840 -0.029 0.000 0.807 178 L CB 1.975 43.942 42.059 -0.153 0.000 1.209 178 L HN 0.359 nan 8.230 nan 0.000 0.423 179 T N 3.117 117.759 114.554 0.147 0.000 2.815 179 T HA 0.315 4.667 4.350 0.004 0.000 0.289 179 T C -0.491 174.296 174.700 0.146 0.000 1.000 179 T CA -0.661 61.545 62.100 0.177 0.000 0.958 179 T CB 0.973 69.888 68.868 0.078 0.000 0.944 179 T HN 0.372 nan 8.240 nan 0.000 0.442 180 K N 3.881 124.379 120.400 0.162 0.000 2.316 180 K HA 0.380 4.702 4.320 0.004 0.000 0.267 180 K C -0.596 175.971 176.600 -0.054 0.000 1.025 180 K CA -0.678 55.578 56.287 -0.050 0.000 0.896 180 K CB 0.491 32.774 32.500 -0.362 0.000 1.124 180 K HN 0.401 nan 8.250 nan 0.000 0.451 181 K N 3.037 123.412 120.400 -0.041 0.000 2.182 181 K HA 0.146 4.468 4.320 0.004 0.000 0.262 181 K C -0.146 176.438 176.600 -0.026 0.000 0.957 181 K CA -0.808 55.465 56.287 -0.024 0.000 0.842 181 K CB 1.224 33.720 32.500 -0.007 0.000 1.099 181 K HN 0.737 nan 8.250 nan 0.000 0.438 182 N N 1.829 120.512 118.700 -0.028 0.000 2.714 182 N HA -0.241 4.501 4.740 0.004 0.000 0.250 182 N C -0.912 174.571 175.510 -0.043 0.000 1.117 182 N CA 1.078 54.111 53.050 -0.029 0.000 0.719 182 N CB -1.451 37.027 38.487 -0.016 0.000 1.081 182 N HN 0.987 nan 8.380 nan 0.000 0.557 183 N N -1.765 116.893 118.700 -0.069 0.000 2.693 183 N HA -0.249 4.494 4.740 0.004 0.000 0.249 183 N C -0.031 175.439 175.510 -0.067 0.000 1.119 183 N CA 1.472 54.467 53.050 -0.093 0.000 0.717 183 N CB -0.417 38.025 38.487 -0.076 0.000 1.071 183 N HN 0.677 nan 8.380 nan 0.000 0.555 184 D N -1.252 119.126 120.400 -0.037 0.000 3.001 184 D HA 0.132 4.774 4.640 0.004 0.000 0.183 184 D C -0.365 176.006 176.300 0.117 0.000 1.502 184 D CA -0.196 53.823 54.000 0.031 0.000 1.490 184 D CB -0.202 40.596 40.800 -0.003 0.000 1.274 184 D HN 0.069 nan 8.370 nan 0.000 0.269 185 L N 2.918 124.231 121.223 0.150 0.000 2.361 185 L HA 0.373 4.715 4.340 0.004 0.000 0.278 185 L C -0.917 175.877 176.870 -0.126 0.000 1.113 185 L CA 0.025 54.924 54.840 0.097 0.000 0.849 185 L CB 0.946 43.092 42.059 0.144 0.000 1.155 185 L HN -0.114 nan 8.230 nan 0.000 0.452 186 V N 7.040 126.745 119.914 -0.347 0.000 2.448 186 V HA 0.454 4.576 4.120 0.004 0.000 0.295 186 V C 0.068 175.935 176.094 -0.380 0.000 1.025 186 V CA -0.532 61.512 62.300 -0.427 0.000 0.859 186 V CB 1.625 32.949 31.823 -0.831 0.000 0.988 186 V HN 0.586 nan 8.190 nan 0.000 0.431 187 I N 4.829 125.286 120.570 -0.188 0.000 2.355 187 I HA 0.393 4.566 4.170 0.004 0.000 0.288 187 I C -0.436 175.615 176.117 -0.111 0.000 0.999 187 I CA -0.709 60.504 61.300 -0.145 0.000 1.163 187 I CB 1.873 39.812 38.000 -0.101 0.000 1.316 187 I HN 0.287 nan 8.210 nan 0.000 0.454 188 V N 7.346 127.175 119.914 -0.142 0.000 2.465 188 V HA 0.373 4.495 4.120 0.004 0.000 0.279 188 V C 0.249 176.121 176.094 -0.370 0.000 1.045 188 V CA -0.512 61.665 62.300 -0.205 0.000 0.938 188 V CB 1.270 32.967 31.823 -0.210 0.000 0.986 188 V HN 0.667 nan 8.190 nan 0.000 0.467 189 R N 3.863 124.191 120.500 -0.287 0.000 2.445 189 R HA 0.565 4.907 4.340 0.004 0.000 0.308 189 R C -1.284 174.788 176.300 -0.380 0.000 0.961 189 R CA -0.418 55.492 56.100 -0.317 0.000 0.862 189 R CB 1.434 31.718 30.300 -0.026 0.000 1.144 189 R HN 0.488 nan 8.270 nan 0.000 0.447 190 F N 2.808 122.592 119.950 -0.276 0.000 2.385 190 F HA 0.482 5.010 4.527 0.003 0.000 0.336 190 F C 0.073 175.532 175.800 -0.567 0.000 1.100 190 F CA -0.232 57.656 58.000 -0.187 0.000 1.116 190 F CB 0.592 39.601 39.000 0.016 0.000 1.166 190 F HN 0.322 nan 8.300 nan 0.000 0.511 191 F N -0.396 119.743 119.950 0.314 0.000 2.754 191 F HA 0.716 5.245 4.527 0.004 0.000 0.320 191 F C 0.620 176.507 175.800 0.145 0.000 1.156 191 F CA -0.573 57.540 58.000 0.188 0.000 0.950 191 F CB 1.134 40.207 39.000 0.122 0.000 1.388 191 F HN 0.719 nan 8.300 nan 0.000 0.485 192 G N 0.701 109.703 108.800 0.336 0.000 2.542 192 G HA2 0.099 4.062 3.960 0.004 0.000 0.235 192 G HA3 0.099 4.062 3.960 0.004 0.000 0.235 192 G C -1.061 173.910 174.900 0.119 0.000 1.286 192 G CA -0.354 44.852 45.100 0.177 0.000 0.904 192 G HN 0.995 nan 8.290 nan 0.000 0.577 193 S N -1.501 114.229 115.700 0.050 0.000 2.572 193 S HA 0.579 5.051 4.470 0.004 0.000 0.274 193 S C -0.387 174.170 174.600 -0.072 0.000 1.150 193 S CA 0.117 58.322 58.200 0.008 0.000 0.944 193 S CB 2.019 65.220 63.200 0.003 0.000 1.071 193 S HN 1.521 nan 8.310 nan 0.000 0.479 194 V N 3.608 123.445 119.914 -0.128 0.000 2.686 194 V HA 0.897 5.019 4.120 0.004 0.000 0.295 194 V C -0.272 175.650 176.094 -0.287 0.000 1.057 194 V CA 0.250 62.378 62.300 -0.286 0.000 1.012 194 V CB 1.512 33.026 31.823 -0.515 0.000 1.006 194 V HN 1.130 nan 8.190 nan 0.000 0.477 195 S N 2.928 118.425 115.700 -0.337 0.000 2.567 195 S HA 0.440 4.913 4.470 0.004 0.000 0.270 195 S C -0.473 173.937 174.600 -0.317 0.000 1.152 195 S CA -0.395 57.629 58.200 -0.294 0.000 0.835 195 S CB 0.990 64.070 63.200 -0.199 0.000 1.115 195 S HN 0.978 nan 8.310 nan 0.000 0.459 196 N N -0.779 117.750 118.700 -0.285 0.000 2.740 196 N HA -0.184 4.558 4.740 0.004 0.000 0.248 196 N C -1.086 174.218 175.510 -0.343 0.000 1.062 196 N CA 1.100 53.986 53.050 -0.272 0.000 0.704 196 N CB -1.282 37.079 38.487 -0.210 0.000 0.968 196 N HN 0.781 nan 8.380 nan 0.000 0.547 197 I N 0.280 120.587 120.570 -0.438 0.000 2.498 197 I HA 0.254 4.426 4.170 0.004 0.000 0.290 197 I C -0.212 175.656 176.117 -0.416 0.000 1.032 197 I CA -0.413 60.583 61.300 -0.508 0.000 1.073 197 I CB 1.421 38.955 38.000 -0.776 0.000 1.251 197 I HN 0.052 nan 8.210 nan 0.000 0.426 198 Q N 5.247 124.794 119.800 -0.422 0.000 2.256 198 Q HA 0.345 4.687 4.340 0.004 0.000 0.232 198 Q C -0.613 175.419 176.000 0.054 0.000 0.965 198 Q CA -0.878 54.736 55.803 -0.314 0.000 0.908 198 Q CB 1.077 29.356 28.738 -0.765 0.000 1.209 198 Q HN 0.542 nan 8.270 nan 0.000 0.489 199 K N -0.721 119.766 120.400 0.144 0.000 2.350 199 K HA 0.335 4.657 4.320 0.004 0.000 0.279 199 K C 0.607 177.170 176.600 -0.062 0.000 1.027 199 K CA 0.286 56.660 56.287 0.144 0.000 0.969 199 K CB 0.331 32.937 32.500 0.177 0.000 0.954 199 K HN 0.771 nan 8.250 nan 0.000 0.474 200 G N 1.671 110.006 108.800 -0.776 0.000 2.162 200 G HA2 -0.251 3.711 3.960 0.004 0.000 0.260 200 G HA3 -0.251 3.711 3.960 0.004 0.000 0.260 200 G C -0.743 173.814 174.900 -0.573 0.000 0.976 200 G CA 0.063 44.277 45.100 -1.476 0.000 0.655 200 G HN 0.649 nan 8.290 nan 0.000 0.533 201 W N 0.548 121.600 121.300 -0.413 0.000 2.375 201 W HA 0.625 5.290 4.660 0.007 0.000 0.336 201 W C 0.637 177.053 176.519 -0.173 0.000 1.160 201 W CA -0.951 56.266 57.345 -0.213 0.000 1.266 201 W CB 0.489 29.873 29.460 -0.127 0.000 1.195 201 W HN 0.195 nan 8.180 nan 0.000 0.599 202 N N 2.199 120.919 118.700 0.033 0.000 2.483 202 N HA 0.085 4.828 4.740 0.004 0.000 0.264 202 N C -0.115 175.450 175.510 0.093 0.000 1.197 202 N CA 0.085 53.141 53.050 0.011 0.000 0.927 202 N CB 0.369 38.854 38.487 -0.003 0.000 1.065 202 N HN 0.210 nan 8.380 nan 0.000 0.461 203 M N 1.649 121.276 119.600 0.045 0.000 2.233 203 M HA 0.062 4.544 4.480 0.004 0.000 0.350 203 M C 0.721 177.072 176.300 0.085 0.000 1.176 203 M CA -0.193 55.137 55.300 0.049 0.000 1.150 203 M CB 1.079 33.705 32.600 0.044 0.000 1.530 203 M HN 0.632 nan 8.290 nan 0.000 0.459 204 S N 0.835 116.575 115.700 0.066 0.000 2.699 204 S HA 0.441 4.913 4.470 0.004 0.000 0.251 204 S C 0.235 174.892 174.600 0.096 0.000 1.179 204 S CA -0.276 57.980 58.200 0.092 0.000 1.200 204 S CB -0.476 62.754 63.200 0.051 0.000 0.848 204 S HN 0.904 nan 8.310 nan 0.000 0.472 205 G N 0.391 109.273 108.800 0.137 0.000 3.183 205 G HA2 0.570 4.532 3.960 0.004 0.000 0.247 205 G HA3 0.570 4.532 3.960 0.004 0.000 0.247 205 G C -0.857 174.179 174.900 0.227 0.000 1.211 205 G CA -0.658 44.524 45.100 0.136 0.000 0.835 205 G HN 0.293 nan 8.290 nan 0.000 0.604 206 T N 1.156 115.823 114.554 0.188 0.000 2.901 206 T HA 0.248 4.600 4.350 0.004 0.000 0.301 206 T C -0.663 174.256 174.700 0.366 0.000 1.012 206 T CA 0.212 62.448 62.100 0.227 0.000 1.135 206 T CB 0.509 69.456 68.868 0.131 0.000 0.936 206 T HN 0.273 nan 8.240 nan 0.000 0.539 207 W N 1.896 123.220 121.300 0.040 0.000 2.237 207 W HA 0.401 5.062 4.660 0.002 0.000 0.335 207 W C -0.138 176.413 176.519 0.053 0.000 1.230 207 W CA -1.275 56.100 57.345 0.050 0.000 1.253 207 W CB -0.016 29.472 29.460 0.047 0.000 1.129 207 W HN 0.291 nan 8.180 nan 0.000 0.590 208 V N 3.621 123.686 119.914 0.251 0.000 2.540 208 V HA -0.119 4.003 4.120 0.004 0.000 0.297 208 V C 0.227 176.455 176.094 0.224 0.000 1.024 208 V CA -0.222 62.189 62.300 0.186 0.000 1.105 208 V CB -0.443 31.478 31.823 0.164 0.000 0.938 208 V HN 0.352 nan 8.190 nan 0.000 0.482 209 D N 3.363 123.878 120.400 0.191 0.000 2.419 209 D HA 0.055 4.698 4.640 0.004 0.000 0.236 209 D C 1.265 177.721 176.300 0.260 0.000 1.165 209 D CA 0.116 54.243 54.000 0.212 0.000 0.882 209 D CB 0.431 41.352 40.800 0.202 0.000 1.201 209 D HN 0.412 nan 8.370 nan 0.000 0.443 210 R N 1.784 122.405 120.500 0.203 0.000 2.113 210 R HA -0.157 4.185 4.340 0.004 0.000 0.244 210 R C -0.775 175.628 176.300 0.172 0.000 1.142 210 R CA 1.490 57.693 56.100 0.172 0.000 0.953 210 R CB -0.905 29.468 30.300 0.122 0.000 0.860 210 R HN 0.451 nan 8.270 nan 0.000 0.438 211 P HA -0.142 nan 4.420 nan 0.000 0.221 211 P C 0.405 177.680 177.300 -0.041 0.000 1.145 211 P CA 1.378 64.511 63.100 0.056 0.000 0.795 211 P CB 0.030 31.758 31.700 0.047 0.000 0.775 212 F N -1.784 118.236 119.950 0.116 0.000 2.695 212 F HA 0.191 4.720 4.527 0.003 0.000 0.303 212 F C 1.289 177.222 175.800 0.222 0.000 1.091 212 F CA -0.384 57.711 58.000 0.159 0.000 1.300 212 F CB 0.024 39.117 39.000 0.156 0.000 1.071 212 F HN -0.377 nan 8.300 nan 0.000 0.578 213 R N 2.418 123.098 120.500 0.300 0.000 2.489 213 R HA 0.107 4.449 4.340 0.004 0.000 0.287 213 R C -2.323 174.094 176.300 0.195 0.000 1.053 213 R CA -1.378 54.850 56.100 0.215 0.000 1.036 213 R CB -0.043 30.355 30.300 0.162 0.000 0.966 213 R HN -0.090 nan 8.270 nan 0.000 0.432 214 P HA 0.086 nan 4.420 nan 0.000 0.279 214 P C -0.489 176.862 177.300 0.085 0.000 1.252 214 P CA -0.201 62.979 63.100 0.133 0.000 0.811 214 P CB 1.382 33.062 31.700 -0.034 0.000 1.035 215 A N 1.703 124.578 122.820 0.091 0.000 1.968 215 A HA 0.304 4.626 4.320 0.004 0.000 0.217 215 A C 1.140 178.751 177.584 0.044 0.000 1.169 215 A CA 1.576 53.651 52.037 0.063 0.000 0.638 215 A CB -0.731 18.305 19.000 0.060 0.000 0.812 215 A HN 0.744 nan 8.150 nan 0.000 0.446 216 A N -1.666 121.178 122.820 0.040 0.000 2.515 216 A HA 0.587 4.909 4.320 0.004 0.000 0.296 216 A C -0.205 177.373 177.584 -0.010 0.000 1.094 216 A CA -0.349 51.699 52.037 0.019 0.000 0.718 216 A CB 0.669 19.684 19.000 0.026 0.000 1.307 216 A HN 0.756 nan 8.150 nan 0.000 0.408 217 V N 1.482 121.384 119.914 -0.020 0.000 2.814 217 V HA 0.171 4.293 4.120 0.004 0.000 0.307 217 V C -0.592 175.464 176.094 -0.063 0.000 1.089 217 V CA 0.813 63.088 62.300 -0.042 0.000 1.212 217 V CB 0.720 32.533 31.823 -0.017 0.000 0.912 217 V HN 0.791 nan 8.190 nan 0.000 0.497 218 Q N 4.584 124.319 119.800 -0.108 0.000 2.274 218 Q HA 0.415 4.757 4.340 0.004 0.000 0.268 218 Q C -0.969 175.002 176.000 -0.047 0.000 1.015 218 Q CA -0.331 55.402 55.803 -0.117 0.000 0.775 218 Q CB 2.012 30.580 28.738 -0.284 0.000 1.256 218 Q HN 0.738 nan 8.270 nan 0.000 0.442 219 S N 3.165 118.861 115.700 -0.005 0.000 2.438 219 S HA 0.560 5.032 4.470 0.004 0.000 0.293 219 S C 0.026 174.666 174.600 0.067 0.000 1.141 219 S CA -0.557 57.690 58.200 0.079 0.000 1.080 219 S CB 0.434 63.600 63.200 -0.058 0.000 0.978 219 S HN 0.361 nan 8.310 nan 0.000 0.479 220 L N 3.434 124.763 121.223 0.177 0.000 2.305 220 L HA 0.509 4.851 4.340 0.004 0.000 0.284 220 L C -0.449 176.524 176.870 0.171 0.000 1.013 220 L CA -0.918 54.028 54.840 0.177 0.000 0.819 220 L CB 1.438 43.649 42.059 0.253 0.000 1.227 220 L HN 0.314 nan 8.230 nan 0.000 0.417 221 V N 2.381 122.314 119.914 0.031 0.000 2.530 221 V HA 0.628 4.750 4.120 0.004 0.000 0.282 221 V C 0.762 176.718 176.094 -0.229 0.000 1.048 221 V CA -0.133 62.078 62.300 -0.147 0.000 0.997 221 V CB 1.111 32.843 31.823 -0.151 0.000 0.987 221 V HN 0.902 nan 8.190 nan 0.000 0.477 222 G N 2.450 110.694 108.800 -0.927 0.000 2.816 222 G HA2 0.599 4.561 3.960 0.004 0.000 0.288 222 G HA3 0.599 4.561 3.960 0.004 0.000 0.288 222 G C -1.433 172.855 174.900 -1.019 0.000 1.334 222 G CA -0.458 43.920 45.100 -1.204 0.000 0.978 222 G HN 0.748 nan 8.290 nan 0.000 0.493 223 H N -0.481 118.235 119.070 -0.589 0.000 2.806 223 H HA 0.453 5.011 4.556 0.003 0.000 0.367 223 H C -1.268 174.025 175.328 -0.058 0.000 1.136 223 H CA -0.610 55.276 56.048 -0.270 0.000 1.178 223 H CB 1.893 31.589 29.762 -0.110 0.000 1.718 223 H HN 0.190 nan 8.280 nan 0.000 0.540 224 F N 2.318 122.029 119.950 -0.399 0.000 2.424 224 F HA 0.336 4.865 4.527 0.004 0.000 0.356 224 F C 0.992 176.479 175.800 -0.522 0.000 1.110 224 F CA -0.331 57.498 58.000 -0.285 0.000 1.161 224 F CB 0.819 39.743 39.000 -0.127 0.000 1.115 224 F HN 0.526 nan 8.300 nan 0.000 0.507 225 A N 2.598 125.427 122.820 0.015 0.000 2.520 225 A HA 0.442 4.764 4.320 0.004 0.000 0.245 225 A C 1.287 178.916 177.584 0.075 0.000 1.072 225 A CA 0.359 52.438 52.037 0.070 0.000 0.761 225 A CB -0.623 18.448 19.000 0.118 0.000 1.004 225 A HN 1.582 nan 8.150 nan 0.000 0.499 226 G N 1.748 110.622 108.800 0.125 0.000 2.155 226 G HA2 -0.250 3.713 3.960 0.004 0.000 0.257 226 G HA3 -0.250 3.713 3.960 0.004 0.000 0.257 226 G C 0.302 175.259 174.900 0.095 0.000 0.983 226 G CA 1.042 46.206 45.100 0.105 0.000 0.676 226 G HN 0.989 nan 8.290 nan 0.000 0.528 227 R N -0.918 119.644 120.500 0.104 0.000 2.888 227 R HA 0.564 4.906 4.340 0.004 0.000 0.264 227 R C 0.090 176.522 176.300 0.221 0.000 1.045 227 R CA -0.291 55.872 56.100 0.105 0.000 0.962 227 R CB 0.753 31.090 30.300 0.061 0.000 1.210 227 R HN 0.107 nan 8.270 nan 0.000 0.479 228 D N -1.247 119.271 120.400 0.197 0.000 2.349 228 D HA -0.012 4.630 4.640 0.004 0.000 0.214 228 D C 0.133 176.585 176.300 0.253 0.000 1.063 228 D CA -0.068 54.078 54.000 0.242 0.000 0.847 228 D CB 0.127 41.010 40.800 0.138 0.000 0.933 228 D HN 0.497 nan 8.370 nan 0.000 0.513 229 T N -2.784 111.917 114.554 0.246 0.000 2.874 229 T HA 0.558 4.910 4.350 0.004 0.000 0.281 229 T C 0.186 175.115 174.700 0.382 0.000 0.994 229 T CA -0.777 61.501 62.100 0.297 0.000 1.015 229 T CB 1.883 70.925 68.868 0.291 0.000 1.028 229 T HN -0.050 nan 8.240 nan 0.000 0.523 230 S N 0.096 115.997 115.700 0.334 0.000 2.667 230 S HA 0.867 5.339 4.470 0.004 0.000 0.292 230 S C -1.596 173.067 174.600 0.105 0.000 1.126 230 S CA -0.984 57.286 58.200 0.117 0.000 0.881 230 S CB 0.868 64.102 63.200 0.056 0.000 1.132 230 S HN 0.857 nan 8.310 nan 0.000 0.492 231 F N 0.227 119.994 119.950 -0.305 0.000 2.711 231 F HA 0.862 5.391 4.527 0.003 0.000 0.313 231 F C -0.979 174.637 175.800 -0.306 0.000 1.141 231 F CA -0.998 56.770 58.000 -0.388 0.000 0.941 231 F CB 0.978 39.584 39.000 -0.657 0.000 1.349 231 F HN 0.821 nan 8.300 nan 0.000 0.464 232 H N 0.603 119.491 119.070 -0.304 0.000 3.012 232 H HA 0.784 5.342 4.556 0.003 0.000 0.367 232 H C -1.737 173.535 175.328 -0.094 0.000 1.211 232 H CA -1.031 54.868 56.048 -0.249 0.000 1.139 232 H CB 1.958 31.615 29.762 -0.175 0.000 1.838 232 H HN 0.996 nan 8.280 nan 0.000 0.550 233 I N -0.478 120.105 120.570 0.021 0.000 2.785 233 I HA 0.588 4.760 4.170 0.004 0.000 0.302 233 I C -1.197 175.047 176.117 0.212 0.000 1.069 233 I CA -0.924 60.415 61.300 0.064 0.000 1.045 233 I CB 2.379 40.509 38.000 0.218 0.000 1.236 233 I HN 0.465 nan 8.210 nan 0.000 0.429 234 D N 5.111 125.632 120.400 0.202 0.000 2.349 234 D HA 0.498 5.140 4.640 0.004 0.000 0.232 234 D C -0.468 175.871 176.300 0.065 0.000 1.071 234 D CA 0.036 54.145 54.000 0.180 0.000 0.832 234 D CB 1.673 42.640 40.800 0.278 0.000 1.086 234 D HN 0.475 nan 8.370 nan 0.000 0.504 235 I N 2.936 123.503 120.570 -0.005 0.000 2.308 235 I HA 0.147 4.319 4.170 0.004 0.000 0.293 235 I C 0.186 176.244 176.117 -0.100 0.000 1.078 235 I CA -0.469 60.784 61.300 -0.078 0.000 1.292 235 I CB 0.219 38.126 38.000 -0.155 0.000 1.423 235 I HN 0.108 nan 8.210 nan 0.000 0.493 236 N N 8.359 127.004 118.700 -0.093 0.000 2.530 236 N HA 0.183 4.926 4.740 0.004 0.000 0.277 236 N C -1.804 173.675 175.510 -0.051 0.000 1.168 236 N CA -1.173 51.834 53.050 -0.072 0.000 0.979 236 N CB 0.518 38.951 38.487 -0.090 0.000 1.141 236 N HN 0.281 nan 8.380 nan 0.000 0.459 237 P HA -0.235 nan 4.420 nan 0.000 0.218 237 P C 0.677 178.010 177.300 0.056 0.000 1.146 237 P CA 1.210 64.323 63.100 0.022 0.000 0.820 237 P CB 0.035 31.752 31.700 0.028 0.000 0.778 238 N N -1.301 117.429 118.700 0.050 0.000 2.494 238 N HA -0.036 4.706 4.740 0.004 0.000 0.182 238 N C 1.388 177.027 175.510 0.215 0.000 1.076 238 N CA 1.635 54.763 53.050 0.131 0.000 0.908 238 N CB -0.734 37.842 38.487 0.148 0.000 0.967 238 N HN 0.254 nan 8.380 nan 0.000 0.449 239 G N -0.478 108.371 108.800 0.081 0.000 2.316 239 G HA2 -0.242 3.720 3.960 0.004 0.000 0.203 239 G HA3 -0.242 3.720 3.960 0.004 0.000 0.203 239 G C 0.018 174.808 174.900 -0.184 0.000 0.999 239 G CA 0.207 45.389 45.100 0.137 0.000 0.649 239 G HN 0.824 nan 8.290 nan 0.000 0.489 240 S N 0.477 115.711 115.700 -0.776 0.000 2.576 240 S HA 0.661 5.133 4.470 0.004 0.000 0.276 240 S C 0.124 174.390 174.600 -0.556 0.000 1.339 240 S CA -0.203 57.190 58.200 -1.346 0.000 1.039 240 S CB 1.414 63.631 63.200 -1.638 0.000 0.902 240 S HN 0.636 nan 8.310 nan 0.000 0.516 241 I N 2.247 122.565 120.570 -0.421 0.000 2.378 241 I HA 0.295 4.467 4.170 0.004 0.000 0.291 241 I C -0.057 175.998 176.117 -0.104 0.000 0.992 241 I CA -0.421 60.790 61.300 -0.148 0.000 1.154 241 I CB 1.964 39.951 38.000 -0.021 0.000 1.315 241 I HN 0.637 nan 8.210 nan 0.000 0.448 242 T N 4.902 119.429 114.554 -0.045 0.000 2.795 242 T HA 0.166 4.518 4.350 0.004 0.000 0.282 242 T C -0.626 174.030 174.700 -0.072 0.000 0.980 242 T CA -0.423 61.626 62.100 -0.085 0.000 1.012 242 T CB 1.111 69.935 68.868 -0.074 0.000 0.936 242 T HN 0.482 nan 8.240 nan 0.000 0.457 243 W N 3.922 125.032 121.300 -0.317 0.000 2.345 243 W HA 0.274 4.936 4.660 0.004 0.000 0.308 243 W C -1.348 174.879 176.519 -0.487 0.000 1.273 243 W CA -1.060 56.118 57.345 -0.279 0.000 1.243 243 W CB 0.551 29.892 29.460 -0.198 0.000 1.260 243 W HN 0.878 nan 8.180 nan 0.000 0.509 244 W N 4.965 125.743 121.300 -0.869 0.000 2.506 244 W HA 0.280 4.941 4.660 0.002 0.000 0.394 244 W C 0.915 176.917 176.519 -0.863 0.000 0.920 244 W CA -0.465 56.402 57.345 -0.797 0.000 2.221 244 W CB 0.500 29.401 29.460 -0.931 0.000 1.197 244 W HN 0.411 nan 8.180 nan 0.000 0.627 245 G N 0.537 108.596 108.800 -1.235 0.000 2.532 245 G HA2 0.577 4.539 3.960 0.004 0.000 0.291 245 G HA3 0.577 4.539 3.960 0.004 0.000 0.291 245 G C -0.013 174.911 174.900 0.041 0.000 1.349 245 G CA -0.407 44.376 45.100 -0.528 0.000 1.038 245 G HN 0.109 nan 8.290 nan 0.000 0.518 246 A N -0.538 122.454 122.820 0.288 0.000 2.366 246 A HA 0.374 4.697 4.320 0.004 0.000 0.250 246 A C 0.524 178.321 177.584 0.355 0.000 1.099 246 A CA -0.438 51.766 52.037 0.278 0.000 0.794 246 A CB 0.020 19.145 19.000 0.208 0.000 1.056 246 A HN 0.542 nan 8.150 nan 0.000 0.499 247 N N 0.845 119.654 118.700 0.182 0.000 2.438 247 N HA 0.179 4.922 4.740 0.004 0.000 0.267 247 N C -0.524 174.987 175.510 0.002 0.000 1.222 247 N CA 0.316 53.410 53.050 0.073 0.000 0.930 247 N CB 0.233 38.721 38.487 0.002 0.000 1.083 247 N HN 0.369 nan 8.380 nan 0.000 0.476 248 I N 2.007 122.528 120.570 -0.082 0.000 2.359 248 I HA 0.170 4.342 4.170 0.004 0.000 0.294 248 I C 0.879 176.877 176.117 -0.198 0.000 0.987 248 I CA -0.785 60.413 61.300 -0.169 0.000 1.225 248 I CB 1.066 38.903 38.000 -0.272 0.000 1.366 248 I HN 0.491 nan 8.210 nan 0.000 0.466 249 D N 5.722 126.020 120.400 -0.170 0.000 2.446 249 D HA 0.227 4.869 4.640 0.004 0.000 0.288 249 D C 0.801 177.005 176.300 -0.159 0.000 1.195 249 D CA -0.365 53.542 54.000 -0.155 0.000 1.095 249 D CB 0.658 41.387 40.800 -0.120 0.000 1.153 249 D HN 0.343 nan 8.370 nan 0.000 0.568 250 K N -1.205 119.118 120.400 -0.130 0.000 2.211 250 K HA 0.015 4.337 4.320 0.004 0.000 0.203 250 K C 0.181 176.713 176.600 -0.114 0.000 1.050 250 K CA 0.793 57.009 56.287 -0.118 0.000 0.945 250 K CB -0.329 32.115 32.500 -0.094 0.000 0.732 250 K HN 0.345 nan 8.250 nan 0.000 0.451 251 T N 4.035 118.521 114.554 -0.115 0.000 2.779 251 T HA 0.143 4.495 4.350 0.004 0.000 0.296 251 T C -2.490 172.131 174.700 -0.131 0.000 0.938 251 T CA -1.311 60.724 62.100 -0.108 0.000 1.119 251 T CB 1.022 69.829 68.868 -0.102 0.000 0.891 251 T HN -0.039 nan 8.240 nan 0.000 0.526 252 P HA 0.382 nan 4.420 nan 0.000 0.276 252 P C -0.690 176.547 177.300 -0.104 0.000 1.230 252 P CA -0.376 62.656 63.100 -0.114 0.000 0.776 252 P CB 0.406 32.058 31.700 -0.079 0.000 0.888 253 I N 1.694 122.193 120.570 -0.119 0.000 2.406 253 I HA 0.482 4.654 4.170 0.004 0.000 0.290 253 I C 0.446 176.598 176.117 0.058 0.000 0.999 253 I CA -1.207 60.042 61.300 -0.085 0.000 1.124 253 I CB 1.807 39.630 38.000 -0.296 0.000 1.289 253 I HN 0.274 nan 8.210 nan 0.000 0.441 254 A N 4.349 127.223 122.820 0.090 0.000 2.520 254 A HA 0.467 4.789 4.320 0.004 0.000 0.245 254 A C 0.359 178.071 177.584 0.213 0.000 1.072 254 A CA 0.088 52.204 52.037 0.131 0.000 0.761 254 A CB -0.215 18.854 19.000 0.114 0.000 1.004 254 A HN 0.752 nan 8.150 nan 0.000 0.499 255 T N 1.581 116.238 114.554 0.171 0.000 2.812 255 T HA 0.789 5.141 4.350 0.004 0.000 0.282 255 T C -0.406 174.404 174.700 0.183 0.000 0.990 255 T CA -0.990 61.210 62.100 0.167 0.000 0.960 255 T CB 1.361 70.216 68.868 -0.022 0.000 0.948 255 T HN 0.638 nan 8.240 nan 0.000 0.438 256 R N 1.109 121.724 120.500 0.192 0.000 2.771 256 R HA 0.921 5.263 4.340 0.004 0.000 0.274 256 R C -0.200 176.216 176.300 0.194 0.000 0.987 256 R CA -0.629 55.543 56.100 0.121 0.000 0.908 256 R CB 2.153 32.499 30.300 0.077 0.000 1.213 256 R HN 1.251 nan 8.270 nan 0.000 0.468 257 G N 1.212 110.103 108.800 0.151 0.000 2.358 257 G HA2 0.087 4.049 3.960 0.004 0.000 0.303 257 G HA3 0.087 4.049 3.960 0.004 0.000 0.303 257 G C -1.837 173.036 174.900 -0.045 0.000 1.537 257 G CA -0.932 44.250 45.100 0.137 0.000 0.928 257 G HN 0.336 nan 8.290 nan 0.000 0.656 258 N N -0.506 118.145 118.700 -0.082 0.000 2.392 258 N HA 0.757 5.499 4.740 0.004 0.000 0.283 258 N C 0.166 175.598 175.510 -0.129 0.000 1.003 258 N CA 0.363 53.323 53.050 -0.151 0.000 0.892 258 N CB 2.061 40.488 38.487 -0.101 0.000 1.193 258 N HN 1.000 nan 8.380 nan 0.000 0.487 259 G N -0.415 108.277 108.800 -0.179 0.000 2.662 259 G HA2 0.527 4.489 3.960 0.004 0.000 0.302 259 G HA3 0.527 4.489 3.960 0.004 0.000 0.302 259 G C -1.025 173.826 174.900 -0.081 0.000 1.389 259 G CA -0.573 44.470 45.100 -0.095 0.000 0.998 259 G HN 0.474 nan 8.290 nan 0.000 0.502 260 S N 0.278 115.932 115.700 -0.077 0.000 2.532 260 S HA 0.883 5.355 4.470 0.004 0.000 0.301 260 S C -0.810 173.738 174.600 -0.086 0.000 1.083 260 S CA -0.797 57.319 58.200 -0.139 0.000 1.025 260 S CB 1.615 64.691 63.200 -0.207 0.000 1.056 260 S HN 1.525 nan 8.310 nan 0.000 0.494 261 Y N -0.595 119.584 120.300 -0.201 0.000 2.597 261 Y HA 0.837 5.390 4.550 0.004 0.000 0.340 261 Y C -1.911 173.883 175.900 -0.176 0.000 1.097 261 Y CA -1.921 56.055 58.100 -0.207 0.000 1.037 261 Y CB 0.502 38.926 38.460 -0.060 0.000 1.305 261 Y HN 0.510 nan 8.280 nan 0.000 0.463 262 F N 1.941 122.005 119.950 0.191 0.000 2.399 262 F HA 0.536 5.065 4.527 0.003 0.000 0.328 262 F C 0.899 176.830 175.800 0.217 0.000 1.084 262 F CA -1.244 56.816 58.000 0.099 0.000 1.053 262 F CB 1.417 40.455 39.000 0.063 0.000 1.209 262 F HN 0.610 nan 8.300 nan 0.000 0.502 263 I N 0.231 121.005 120.570 0.339 0.000 2.810 263 I HA -0.003 4.169 4.170 0.004 0.000 0.262 263 I C 0.950 177.155 176.117 0.146 0.000 1.131 263 I CA 0.345 61.790 61.300 0.242 0.000 1.453 263 I CB -0.033 38.055 38.000 0.147 0.000 1.161 263 I HN 0.451 nan 8.210 nan 0.000 0.444 264 K N 0.000 120.449 120.400 0.081 0.000 2.780 264 K HA 0.000 4.322 4.320 0.004 0.000 0.191 264 K CA 0.000 56.296 56.287 0.015 0.000 0.838 264 K CB 0.000 32.469 32.500 -0.051 0.000 1.064 264 K HN 0.000 nan 8.250 nan 0.000 0.543