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 2jil_1_A DATA FIRST_RESID -1 DATA SEQUENCE SMXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE RTVEVTLHKE GNTFGFVIRG GAHDDRXXSR PVVITSVRPG GPADREGTIK DATA SEQUENCE PGDRLLSVDG IRLLGTTHAE AMSILKQCGQ EAALLIEYDV SETAV 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 -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.554 174.600 -0.076 0.000 1.055 -1 S CA 0.000 58.173 58.200 -0.044 0.000 1.107 -1 S CB 0.000 63.176 63.200 -0.040 0.000 0.593 150 T N -1.379 113.084 114.554 -0.152 0.000 2.837 150 T HA 0.650 5.001 4.350 0.002 0.000 0.285 150 T C -0.125 174.504 174.700 -0.119 0.000 0.984 150 T CA -0.580 61.449 62.100 -0.119 0.000 1.049 150 T CB 1.367 70.194 68.868 -0.068 0.000 0.947 150 T HN 0.180 nan 8.240 nan 0.000 0.472 151 V N 2.877 122.739 119.914 -0.086 0.000 2.656 151 V HA 0.469 4.591 4.120 0.002 0.000 0.307 151 V C -0.032 176.062 176.094 -0.000 0.000 1.051 151 V CA -0.981 61.298 62.300 -0.034 0.000 0.893 151 V CB 1.735 33.570 31.823 0.021 0.000 0.999 151 V HN 1.049 nan 8.190 nan 0.000 0.426 152 E N 2.973 123.171 120.200 -0.003 0.000 2.167 152 E HA 0.566 4.917 4.350 0.002 0.000 0.284 152 E C -1.485 175.119 176.600 0.006 0.000 1.016 152 E CA -0.318 56.079 56.400 -0.004 0.000 0.817 152 E CB 1.602 31.298 29.700 -0.007 0.000 1.080 152 E HN 0.498 nan 8.360 nan 0.000 0.397 153 V N 4.273 124.183 119.914 -0.006 0.000 2.487 153 V HA 0.272 4.393 4.120 0.002 0.000 0.298 153 V C -0.095 175.992 176.094 -0.012 0.000 1.028 153 V CA -0.806 61.492 62.300 -0.002 0.000 0.860 153 V CB 1.807 33.618 31.823 -0.020 0.000 0.991 153 V HN 0.828 nan 8.190 nan 0.000 0.427 154 T N 4.390 118.950 114.554 0.011 0.000 2.744 154 T HA 0.785 5.136 4.350 0.002 0.000 0.291 154 T C -0.606 174.112 174.700 0.031 0.000 0.957 154 T CA -0.512 61.585 62.100 -0.004 0.000 1.002 154 T CB 0.825 69.691 68.868 -0.003 0.000 0.919 154 T HN 0.344 nan 8.240 nan 0.000 0.468 155 L N 3.137 124.381 121.223 0.036 0.000 2.333 155 L HA 0.502 4.843 4.340 0.002 0.000 0.269 155 L C 0.098 177.009 176.870 0.069 0.000 1.010 155 L CA -1.196 53.749 54.840 0.175 0.000 0.818 155 L CB 1.868 44.138 42.059 0.352 0.000 1.306 155 L HN 0.679 nan 8.230 nan 0.000 0.430 156 H N 2.300 121.481 119.070 0.184 0.000 2.595 156 H HA 0.287 4.846 4.556 0.006 0.000 0.313 156 H C -0.692 174.643 175.328 0.012 0.000 1.023 156 H CA -0.752 55.351 56.048 0.091 0.000 1.218 156 H CB 1.465 31.258 29.762 0.051 0.000 1.403 156 H HN 0.398 nan 8.280 nan 0.000 0.477 157 K N 2.567 122.922 120.400 -0.076 0.000 2.414 157 K HA 0.071 4.392 4.320 0.002 0.000 0.272 157 K C 0.048 176.575 176.600 -0.121 0.000 0.993 157 K CA 0.432 56.547 56.287 -0.287 0.000 0.964 157 K CB 0.778 32.956 32.500 -0.537 0.000 0.925 157 K HN 0.627 nan 8.250 nan 0.000 0.487 158 E N 0.113 120.238 120.200 -0.126 0.000 2.246 158 E HA 0.216 4.567 4.350 0.002 0.000 0.266 158 E C -0.104 176.441 176.600 -0.091 0.000 0.880 158 E CA -0.520 55.836 56.400 -0.074 0.000 0.762 158 E CB 1.853 31.534 29.700 -0.032 0.000 1.180 158 E HN 0.810 nan 8.360 nan 0.000 0.416 159 G N 3.531 112.285 108.800 -0.077 0.000 2.249 159 G HA2 -0.385 3.576 3.960 0.002 0.000 0.273 159 G HA3 -0.385 3.576 3.960 0.002 0.000 0.273 159 G C 0.487 175.323 174.900 -0.107 0.000 1.036 159 G CA 0.723 45.778 45.100 -0.075 0.000 0.824 159 G HN 0.761 nan 8.290 nan 0.000 0.504 160 N N -1.665 116.951 118.700 -0.141 0.000 2.708 160 N HA -0.180 4.562 4.740 0.002 0.000 0.249 160 N C 0.165 175.517 175.510 -0.264 0.000 1.097 160 N CA 2.076 55.008 53.050 -0.197 0.000 0.710 160 N CB -1.069 37.336 38.487 -0.136 0.000 1.032 160 N HN 0.973 nan 8.380 nan 0.000 0.551 161 T N -1.493 112.888 114.554 -0.289 0.000 2.900 161 T HA 0.548 4.899 4.350 0.002 0.000 0.295 161 T C 0.581 175.053 174.700 -0.380 0.000 1.044 161 T CA -0.567 61.353 62.100 -0.299 0.000 0.995 161 T CB 0.450 69.225 68.868 -0.154 0.000 1.072 161 T HN 0.036 nan 8.240 nan 0.000 0.473 162 F N 1.643 121.477 119.950 -0.195 0.000 2.619 162 F HA 0.349 4.876 4.527 0.000 0.000 0.293 162 F C 2.050 177.797 175.800 -0.090 0.000 1.119 162 F CA 0.483 58.386 58.000 -0.161 0.000 1.445 162 F CB 0.113 38.915 39.000 -0.330 0.000 1.119 162 F HN 0.862 nan 8.300 nan 0.000 0.573 163 G N 0.914 109.717 108.800 0.006 0.000 2.203 163 G HA2 -0.234 3.728 3.960 0.002 0.000 0.231 163 G HA3 -0.234 3.728 3.960 0.002 0.000 0.231 163 G C -0.230 174.773 174.900 0.172 0.000 1.058 163 G CA 0.097 45.240 45.100 0.071 0.000 0.781 163 G HN 0.407 nan 8.290 nan 0.000 0.496 164 F N -2.388 117.623 119.950 0.101 0.000 2.685 164 F HA 0.849 5.375 4.527 -0.002 0.000 0.315 164 F C -0.599 175.238 175.800 0.061 0.000 1.126 164 F CA -2.051 55.986 58.000 0.062 0.000 0.950 164 F CB 1.205 40.227 39.000 0.037 0.000 1.360 164 F HN 0.177 nan 8.300 nan 0.000 0.469 165 V N 2.744 122.863 119.914 0.343 0.000 2.581 165 V HA 0.631 4.752 4.120 0.002 0.000 0.303 165 V C -0.022 176.252 176.094 0.300 0.000 1.041 165 V CA -0.788 61.646 62.300 0.223 0.000 0.907 165 V CB 1.626 33.533 31.823 0.141 0.000 0.994 165 V HN 0.829 nan 8.190 nan 0.000 0.442 166 I N 2.376 123.099 120.570 0.255 0.000 2.603 166 I HA 0.891 5.062 4.170 0.002 0.000 0.300 166 I C -0.246 176.031 176.117 0.267 0.000 1.017 166 I CA -0.909 60.537 61.300 0.243 0.000 1.098 166 I CB 1.899 40.029 38.000 0.215 0.000 1.279 166 I HN 0.788 nan 8.210 nan 0.000 0.437 167 R N 3.307 123.934 120.500 0.212 0.000 2.888 167 R HA 0.974 5.315 4.340 0.002 0.000 0.266 167 R C -0.094 176.332 176.300 0.210 0.000 1.020 167 R CA -0.392 55.827 56.100 0.198 0.000 0.963 167 R CB 1.696 32.047 30.300 0.086 0.000 1.197 167 R HN 1.289 nan 8.270 nan 0.000 0.481 168 G N -0.826 108.093 108.800 0.197 0.000 2.566 168 G HA2 0.351 4.312 3.960 0.002 0.000 0.599 168 G HA3 0.351 4.312 3.960 0.002 0.000 0.599 168 G C -0.138 174.913 174.900 0.252 0.000 1.292 168 G CA -0.213 44.990 45.100 0.171 0.000 0.922 168 G HN 1.730 nan 8.290 nan 0.000 0.514 169 G N -1.992 106.900 108.800 0.153 0.000 2.334 169 G HA2 0.633 4.594 3.960 0.002 0.000 0.566 169 G HA3 0.633 4.594 3.960 0.002 0.000 0.566 169 G C 0.025 174.994 174.900 0.114 0.000 1.413 169 G CA 0.910 46.091 45.100 0.136 0.000 0.993 169 G HN 2.571 nan 8.290 nan 0.000 0.642 170 A N 0.529 123.403 122.820 0.090 0.000 2.313 170 A HA 0.799 5.120 4.320 0.002 0.000 0.261 170 A C 0.143 177.801 177.584 0.125 0.000 1.090 170 A CA 0.194 52.285 52.037 0.089 0.000 0.807 170 A CB 0.865 19.896 19.000 0.052 0.000 1.055 170 A HN 1.700 nan 8.150 nan 0.000 0.492 171 H N -1.439 117.646 119.070 0.025 0.000 3.079 171 H HA 0.370 4.927 4.556 0.002 0.000 0.356 171 H C 0.966 176.303 175.328 0.015 0.000 1.221 171 H CA 0.427 56.487 56.048 0.021 0.000 1.185 171 H CB 1.348 31.122 29.762 0.018 0.000 1.882 171 H HN 0.754 nan 8.280 nan 0.000 0.543 172 D N 2.000 122.523 120.400 0.204 0.000 2.149 172 D HA -0.203 4.439 4.640 0.002 0.000 0.194 172 D C 0.615 177.031 176.300 0.193 0.000 1.001 172 D CA 1.788 55.893 54.000 0.176 0.000 0.849 172 D CB -0.093 40.783 40.800 0.127 0.000 0.939 172 D HN 0.460 nan 8.370 nan 0.000 0.449 173 D N -0.051 120.512 120.400 0.272 0.000 2.339 173 D HA 0.495 5.136 4.640 0.002 0.000 0.256 173 D C 0.401 176.719 176.300 0.031 0.000 1.214 173 D CA 0.408 54.440 54.000 0.053 0.000 0.877 173 D CB 0.618 41.348 40.800 -0.116 0.000 1.111 173 D HN 0.595 nan 8.370 nan 0.000 0.478 178 R N 3.288 123.821 120.500 0.054 0.000 2.686 178 R HA 0.595 4.937 4.340 0.002 0.000 0.286 178 R C -2.900 173.429 176.300 0.049 0.000 0.969 178 R CA -2.209 53.916 56.100 0.043 0.000 0.898 178 R CB 1.644 31.968 30.300 0.039 0.000 1.183 178 R HN 0.337 nan 8.270 nan 0.000 0.456 179 P HA -0.026 nan 4.420 nan 0.000 0.269 179 P C -0.543 176.787 177.300 0.049 0.000 1.217 179 P CA -0.298 62.824 63.100 0.037 0.000 0.783 179 P CB 0.491 32.206 31.700 0.024 0.000 0.898 180 V N 3.072 123.015 119.914 0.048 0.000 2.455 180 V HA 0.160 4.281 4.120 0.002 0.000 0.273 180 V C 0.381 176.498 176.094 0.039 0.000 1.045 180 V CA 0.167 62.503 62.300 0.060 0.000 0.976 180 V CB 0.829 32.681 31.823 0.049 0.000 0.993 180 V HN 0.214 nan 8.190 nan 0.000 0.475 181 V N 6.480 126.424 119.914 0.050 0.000 2.709 181 V HA 0.468 4.589 4.120 0.002 0.000 0.308 181 V C -0.125 175.985 176.094 0.026 0.000 1.062 181 V CA -0.644 61.668 62.300 0.021 0.000 0.901 181 V CB 2.197 34.034 31.823 0.024 0.000 1.003 181 V HN 0.673 nan 8.190 nan 0.000 0.425 182 I N 3.787 124.337 120.570 -0.034 0.000 2.471 182 I HA 0.188 4.359 4.170 0.002 0.000 0.286 182 I C 1.459 177.577 176.117 0.001 0.000 1.079 182 I CA 0.381 61.658 61.300 -0.039 0.000 1.398 182 I CB 1.702 39.559 38.000 -0.238 0.000 1.403 182 I HN 0.909 nan 8.210 nan 0.000 0.530 183 T N 0.216 114.804 114.554 0.057 0.000 3.001 183 T HA 0.191 4.542 4.350 0.002 0.000 0.251 183 T C 0.473 175.201 174.700 0.047 0.000 1.040 183 T CA -0.225 61.903 62.100 0.047 0.000 0.985 183 T CB 0.373 69.278 68.868 0.060 0.000 1.011 183 T HN 0.488 nan 8.240 nan 0.000 0.509 184 S N -0.406 115.337 115.700 0.072 0.000 2.558 184 S HA 0.580 5.051 4.470 0.002 0.000 0.277 184 S C -2.080 172.587 174.600 0.111 0.000 1.143 184 S CA -0.585 57.658 58.200 0.072 0.000 0.865 184 S CB 1.793 65.037 63.200 0.073 0.000 1.102 184 S HN 0.207 nan 8.310 nan 0.000 0.454 185 V N 3.883 123.848 119.914 0.085 0.000 2.531 185 V HA 0.578 4.699 4.120 0.002 0.000 0.301 185 V C -0.013 176.133 176.094 0.086 0.000 1.034 185 V CA -0.840 61.527 62.300 0.113 0.000 0.865 185 V CB 1.705 33.566 31.823 0.064 0.000 0.995 185 V HN 0.861 nan 8.190 nan 0.000 0.424 186 R N 6.161 126.721 120.500 0.100 0.000 2.267 186 R HA 0.378 4.719 4.340 0.002 0.000 0.319 186 R C -2.563 173.770 176.300 0.055 0.000 1.067 186 R CA -1.378 54.762 56.100 0.066 0.000 0.936 186 R CB 0.843 31.178 30.300 0.059 0.000 1.006 186 R HN 0.403 nan 8.270 nan 0.000 0.452 187 P HA 0.042 nan 4.420 nan 0.000 0.262 187 P C 0.314 177.633 177.300 0.031 0.000 1.182 187 P CA 1.079 64.197 63.100 0.031 0.000 0.761 187 P CB 0.921 32.634 31.700 0.022 0.000 0.795 188 G N 1.905 110.723 108.800 0.032 0.000 2.225 188 G HA2 -0.186 3.775 3.960 0.002 0.000 0.254 188 G HA3 -0.186 3.775 3.960 0.002 0.000 0.254 188 G C 0.670 175.592 174.900 0.037 0.000 0.988 188 G CA -0.065 45.053 45.100 0.029 0.000 0.625 188 G HN 0.892 nan 8.290 nan 0.000 0.527 189 G N 0.299 109.129 108.800 0.050 0.000 2.616 189 G HA2 0.543 4.504 3.960 0.002 0.000 0.268 189 G HA3 0.543 4.504 3.960 0.002 0.000 0.268 189 G C -0.496 174.457 174.900 0.089 0.000 1.213 189 G CA -0.108 45.030 45.100 0.063 0.000 0.926 189 G HN 0.117 nan 8.290 nan 0.000 0.523 190 P HA -0.131 nan 4.420 nan 0.000 0.215 190 P C 2.083 179.492 177.300 0.181 0.000 1.153 190 P CA 2.264 65.455 63.100 0.153 0.000 0.853 190 P CB 0.119 31.933 31.700 0.190 0.000 0.788 191 A N -0.408 122.549 122.820 0.229 0.000 1.898 191 A HA -0.230 4.092 4.320 0.002 0.000 0.216 191 A C 2.214 179.865 177.584 0.112 0.000 1.181 191 A CA 2.135 54.297 52.037 0.207 0.000 0.620 191 A CB -1.602 17.593 19.000 0.326 0.000 0.819 191 A HN 0.130 nan 8.150 nan 0.000 0.442 192 D N -0.711 119.750 120.400 0.101 0.000 2.117 192 D HA -0.132 4.510 4.640 0.002 0.000 0.197 192 D C 2.172 178.501 176.300 0.049 0.000 0.987 192 D CA 1.269 55.305 54.000 0.059 0.000 0.829 192 D CB -0.156 40.677 40.800 0.054 0.000 0.961 192 D HN 0.384 nan 8.370 nan 0.000 0.460 193 R N -0.115 120.422 120.500 0.061 0.000 2.115 193 R HA -0.049 4.293 4.340 0.002 0.000 0.226 193 R C 2.137 178.469 176.300 0.053 0.000 1.100 193 R CA 0.841 56.971 56.100 0.051 0.000 0.980 193 R CB -0.053 30.277 30.300 0.050 0.000 0.875 193 R HN 0.211 nan 8.270 nan 0.000 0.445 194 E N -0.280 119.963 120.200 0.071 0.000 2.106 194 E HA -0.139 4.213 4.350 0.002 0.000 0.192 194 E C 1.127 177.749 176.600 0.038 0.000 0.984 194 E CA 1.467 57.907 56.400 0.066 0.000 0.806 194 E CB 0.193 29.947 29.700 0.089 0.000 0.750 194 E HN 0.471 nan 8.360 nan 0.000 0.458 195 G N -0.583 108.231 108.800 0.024 0.000 2.213 195 G HA2 -0.293 3.668 3.960 0.002 0.000 0.236 195 G HA3 -0.293 3.668 3.960 0.002 0.000 0.236 195 G C 1.245 176.126 174.900 -0.031 0.000 0.991 195 G CA 0.946 46.046 45.100 0.000 0.000 0.629 195 G HN 0.387 nan 8.290 nan 0.000 0.517 196 T N 0.962 115.495 114.554 -0.036 0.000 2.770 196 T HA 0.275 4.626 4.350 0.002 0.000 0.258 196 T C 1.479 176.069 174.700 -0.182 0.000 1.039 196 T CA 0.906 62.959 62.100 -0.079 0.000 1.143 196 T CB 0.103 68.957 68.868 -0.023 0.000 0.866 196 T HN 0.414 nan 8.240 nan 0.000 0.428 197 I N 2.225 122.696 120.570 -0.164 0.000 2.648 197 I HA 0.098 4.269 4.170 0.002 0.000 0.284 197 I C 0.213 176.200 176.117 -0.217 0.000 1.153 197 I CA 0.206 61.361 61.300 -0.241 0.000 1.426 197 I CB 0.362 38.196 38.000 -0.276 0.000 1.381 197 I HN -0.007 nan 8.210 nan 0.000 0.571 198 K N 6.438 126.684 120.400 -0.257 0.000 2.477 198 K HA 0.496 4.817 4.320 0.002 0.000 0.255 198 K C -2.597 173.911 176.600 -0.154 0.000 0.952 198 K CA -2.243 53.933 56.287 -0.186 0.000 0.826 198 K CB 1.436 33.812 32.500 -0.207 0.000 1.331 198 K HN 0.071 nan 8.250 nan 0.000 0.437 199 P HA 0.022 nan 4.420 nan 0.000 0.262 199 P C 0.660 177.923 177.300 -0.063 0.000 1.182 199 P CA 1.059 64.122 63.100 -0.062 0.000 0.761 199 P CB 0.308 31.991 31.700 -0.029 0.000 0.795 200 G N 1.881 110.651 108.800 -0.049 0.000 2.213 200 G HA2 -0.181 3.781 3.960 0.002 0.000 0.236 200 G HA3 -0.181 3.781 3.960 0.002 0.000 0.236 200 G C -0.101 174.779 174.900 -0.033 0.000 0.991 200 G CA -0.374 44.708 45.100 -0.032 0.000 0.629 200 G HN 0.499 nan 8.290 nan 0.000 0.517 201 D N 0.552 120.907 120.400 -0.074 0.000 2.414 201 D HA 0.396 5.037 4.640 0.002 0.000 0.242 201 D C 0.839 177.116 176.300 -0.038 0.000 1.129 201 D CA 0.008 53.977 54.000 -0.052 0.000 0.885 201 D CB 0.776 41.498 40.800 -0.131 0.000 1.198 201 D HN 0.469 nan 8.370 nan 0.000 0.437 202 R N 1.674 122.177 120.500 0.005 0.000 2.357 202 R HA 0.315 4.656 4.340 0.002 0.000 0.296 202 R C -0.841 175.443 176.300 -0.027 0.000 1.052 202 R CA -0.753 55.343 56.100 -0.006 0.000 0.988 202 R CB 0.485 30.791 30.300 0.010 0.000 1.025 202 R HN 0.224 nan 8.270 nan 0.000 0.469 203 L N 6.539 127.738 121.223 -0.040 0.000 2.264 203 L HA 0.230 4.571 4.340 0.002 0.000 0.287 203 L C 0.027 176.882 176.870 -0.024 0.000 1.039 203 L CA 0.196 55.003 54.840 -0.054 0.000 0.829 203 L CB 1.207 43.229 42.059 -0.063 0.000 1.211 203 L HN 0.837 nan 8.230 nan 0.000 0.427 204 L N 2.299 123.507 121.223 -0.025 0.000 2.202 204 L HA 0.271 4.613 4.340 0.002 0.000 0.205 204 L C 0.802 177.663 176.870 -0.015 0.000 1.083 204 L CA 0.466 55.297 54.840 -0.015 0.000 0.790 204 L CB -0.071 41.977 42.059 -0.017 0.000 0.942 204 L HN 0.692 nan 8.230 nan 0.000 0.452 205 S N -1.175 114.512 115.700 -0.022 0.000 2.550 205 S HA 0.582 5.053 4.470 0.002 0.000 0.270 205 S C -1.324 173.260 174.600 -0.027 0.000 1.145 205 S CA -0.525 57.663 58.200 -0.019 0.000 0.852 205 S CB 2.108 65.298 63.200 -0.016 0.000 1.119 205 S HN -0.202 nan 8.310 nan 0.000 0.465 206 V N 4.078 123.982 119.914 -0.017 0.000 2.419 206 V HA 0.427 4.549 4.120 0.002 0.000 0.287 206 V C -0.916 175.178 176.094 0.000 0.000 1.017 206 V CA -0.544 61.746 62.300 -0.016 0.000 0.844 206 V CB 1.214 33.037 31.823 -0.000 0.000 1.011 206 V HN 1.053 nan 8.190 nan 0.000 0.429 207 D N 4.182 124.581 120.400 -0.002 0.000 2.723 207 D HA -0.191 4.450 4.640 0.002 0.000 0.236 207 D C 1.370 177.671 176.300 0.002 0.000 1.138 207 D CA 1.747 55.750 54.000 0.005 0.000 0.676 207 D CB -1.065 39.745 40.800 0.017 0.000 1.069 207 D HN 1.415 nan 8.370 nan 0.000 0.430 208 G N -0.733 108.065 108.800 -0.003 0.000 2.168 208 G HA2 -0.344 3.617 3.960 0.002 0.000 0.263 208 G HA3 -0.344 3.617 3.960 0.002 0.000 0.263 208 G C 0.384 175.283 174.900 -0.001 0.000 0.977 208 G CA 0.330 45.428 45.100 -0.003 0.000 0.659 208 G HN 0.560 nan 8.290 nan 0.000 0.533 209 I N 1.005 121.575 120.570 0.000 0.000 2.301 209 I HA 0.350 4.522 4.170 0.002 0.000 0.292 209 I C 0.871 176.987 176.117 -0.001 0.000 1.046 209 I CA -0.975 60.326 61.300 0.001 0.000 1.282 209 I CB 0.953 38.956 38.000 0.005 0.000 1.409 209 I HN 0.084 nan 8.210 nan 0.000 0.484 210 R N 6.206 126.705 120.500 -0.002 0.000 2.489 210 R HA 0.182 4.524 4.340 0.002 0.000 0.287 210 R C -0.038 176.262 176.300 0.001 0.000 1.053 210 R CA 0.253 56.352 56.100 -0.002 0.000 1.036 210 R CB 0.372 30.671 30.300 -0.001 0.000 0.966 210 R HN 0.666 nan 8.270 nan 0.000 0.432 211 L N 5.474 126.698 121.223 0.001 0.000 2.928 211 L HA 0.232 4.574 4.340 0.002 0.000 0.236 211 L C -0.273 176.604 176.870 0.011 0.000 1.290 211 L CA -0.504 54.339 54.840 0.005 0.000 1.099 211 L CB -0.233 41.829 42.059 0.005 0.000 1.437 211 L HN 0.414 nan 8.230 nan 0.000 0.493 212 L N 0.428 121.657 121.223 0.009 0.000 2.276 212 L HA 0.582 4.923 4.340 0.002 0.000 0.286 212 L C 1.090 177.969 176.870 0.014 0.000 1.061 212 L CA 0.648 55.496 54.840 0.012 0.000 0.807 212 L CB 1.122 43.186 42.059 0.008 0.000 1.177 212 L HN 0.333 nan 8.230 nan 0.000 0.429 213 G N 2.022 110.834 108.800 0.020 0.000 2.205 213 G HA2 -0.288 3.674 3.960 0.002 0.000 0.261 213 G HA3 -0.288 3.674 3.960 0.002 0.000 0.261 213 G C 0.361 175.271 174.900 0.016 0.000 0.980 213 G CA 0.435 45.546 45.100 0.019 0.000 0.632 213 G HN 1.007 nan 8.290 nan 0.000 0.533 214 T N 0.513 115.076 114.554 0.015 0.000 2.869 214 T HA 0.577 4.928 4.350 0.002 0.000 0.295 214 T C 0.857 175.570 174.700 0.022 0.000 0.987 214 T CA 0.577 62.684 62.100 0.011 0.000 1.109 214 T CB 1.564 70.434 68.868 0.004 0.000 0.932 214 T HN 1.247 nan 8.240 nan 0.000 0.518 215 T N 0.192 114.756 114.554 0.016 0.000 2.748 215 T HA 0.095 4.446 4.350 0.002 0.000 0.304 215 T C 1.157 175.894 174.700 0.061 0.000 1.041 215 T CA -0.032 62.090 62.100 0.036 0.000 1.033 215 T CB 0.361 69.233 68.868 0.007 0.000 0.995 215 T HN 0.807 nan 8.240 nan 0.000 0.536 216 H N 1.309 120.389 119.070 0.017 0.000 2.319 216 H HA -0.042 4.516 4.556 0.004 0.000 0.297 216 H C 2.364 177.704 175.328 0.021 0.000 1.097 216 H CA 2.572 58.637 56.048 0.027 0.000 1.285 216 H CB -0.759 29.023 29.762 0.033 0.000 1.368 216 H HN 0.791 nan 8.280 nan 0.000 0.495 217 A N 0.399 123.267 122.820 0.079 0.000 1.933 217 A HA -0.175 4.147 4.320 0.002 0.000 0.218 217 A C 2.240 179.807 177.584 -0.027 0.000 1.175 217 A CA 1.786 53.837 52.037 0.024 0.000 0.628 217 A CB -0.413 18.617 19.000 0.049 0.000 0.814 217 A HN 0.675 nan 8.150 nan 0.000 0.444 218 E N -0.246 119.942 120.200 -0.020 0.000 2.072 218 E HA -0.059 4.292 4.350 0.002 0.000 0.191 218 E C 2.348 178.926 176.600 -0.037 0.000 0.985 218 E CA 0.884 57.271 56.400 -0.021 0.000 0.801 218 E CB -0.290 29.403 29.700 -0.011 0.000 0.750 218 E HN 0.610 nan 8.360 nan 0.000 0.452 219 A N 1.592 124.374 122.820 -0.062 0.000 1.883 219 A HA -0.260 4.061 4.320 0.002 0.000 0.217 219 A C 2.264 179.795 177.584 -0.089 0.000 1.186 219 A CA 2.150 54.144 52.037 -0.073 0.000 0.624 219 A CB -0.637 18.306 19.000 -0.095 0.000 0.822 219 A HN 0.352 nan 8.150 nan 0.000 0.444 220 M N 0.136 119.640 119.600 -0.161 0.000 2.108 220 M HA -0.085 4.396 4.480 0.002 0.000 0.261 220 M C 1.794 178.066 176.300 -0.047 0.000 1.066 220 M CA 2.782 58.011 55.300 -0.118 0.000 1.107 220 M CB -1.173 31.341 32.600 -0.144 0.000 1.356 220 M HN 0.111 nan 8.290 nan 0.000 0.406 221 S N 0.856 116.534 115.700 -0.036 0.000 2.383 221 S HA 0.039 4.511 4.470 0.002 0.000 0.227 221 S C 1.980 176.579 174.600 -0.002 0.000 1.026 221 S CA 1.595 59.785 58.200 -0.016 0.000 0.981 221 S CB -0.702 62.490 63.200 -0.013 0.000 0.818 221 S HN 0.594 nan 8.310 nan 0.000 0.472 222 I N 1.351 121.922 120.570 0.001 0.000 2.163 222 I HA -0.206 3.965 4.170 0.002 0.000 0.243 222 I C 2.063 178.213 176.117 0.055 0.000 1.085 222 I CA 1.197 62.509 61.300 0.020 0.000 1.347 222 I CB -0.351 37.658 38.000 0.014 0.000 1.044 222 I HN 0.229 nan 8.210 nan 0.000 0.408 223 L N 0.282 121.548 121.223 0.071 0.000 2.083 223 L HA -0.235 4.106 4.340 0.002 0.000 0.209 223 L C 2.800 179.749 176.870 0.131 0.000 1.083 223 L CA 1.268 56.215 54.840 0.179 0.000 0.752 223 L CB -0.590 41.563 42.059 0.157 0.000 0.899 223 L HN 0.092 nan 8.230 nan 0.000 0.433 224 K N -0.228 120.191 120.400 0.032 0.000 2.097 224 K HA -0.144 4.177 4.320 0.002 0.000 0.205 224 K C 1.825 178.411 176.600 -0.023 0.000 1.050 224 K CA 1.456 57.730 56.287 -0.022 0.000 0.938 224 K CB -0.171 32.313 32.500 -0.027 0.000 0.718 224 K HN 0.539 nan 8.250 nan 0.000 0.442 225 Q N -0.403 119.398 119.800 0.002 0.000 2.319 225 Q HA 0.185 4.526 4.340 0.002 0.000 0.202 225 Q C 0.974 176.980 176.000 0.011 0.000 0.896 225 Q CA 0.278 56.080 55.803 -0.001 0.000 0.942 225 Q CB 0.154 28.892 28.738 0.001 0.000 1.083 225 Q HN 0.735 nan 8.270 nan 0.000 0.510 226 C N -0.717 118.606 119.300 0.038 0.000 2.580 226 C HA 0.731 5.193 4.460 0.002 0.000 0.371 226 C C 1.383 176.390 174.990 0.029 0.000 1.308 226 C CA -1.073 57.977 59.018 0.054 0.000 2.428 226 C CB -0.196 27.613 27.740 0.115 0.000 2.529 226 C HN 0.393 nan 8.230 nan 0.000 0.657 227 G N 0.506 109.322 108.800 0.028 0.000 2.732 227 G HA2 0.401 4.363 3.960 0.002 0.000 0.244 227 G HA3 0.401 4.363 3.960 0.002 0.000 0.244 227 G C 0.852 175.749 174.900 -0.005 0.000 1.226 227 G CA 0.517 45.622 45.100 0.008 0.000 0.860 227 G HN 1.486 nan 8.290 nan 0.000 0.583 228 Q N -0.384 119.405 119.800 -0.018 0.000 2.061 228 Q HA -0.088 4.253 4.340 0.002 0.000 0.204 228 Q C 1.585 177.565 176.000 -0.033 0.000 0.984 228 Q CA 1.926 57.711 55.803 -0.030 0.000 0.846 228 Q CB -0.622 28.128 28.738 0.020 0.000 0.902 228 Q HN 0.795 nan 8.270 nan 0.000 0.421 229 E N 0.057 120.220 120.200 -0.062 0.000 2.180 229 E HA 0.502 4.853 4.350 0.002 0.000 0.283 229 E C -1.218 175.330 176.600 -0.087 0.000 1.061 229 E CA -0.028 56.209 56.400 -0.272 0.000 0.861 229 E CB 0.795 30.343 29.700 -0.253 0.000 1.056 229 E HN 0.588 nan 8.360 nan 0.000 0.407 230 A N 3.459 126.262 122.820 -0.028 0.000 2.393 230 A HA 0.688 5.010 4.320 0.002 0.000 0.306 230 A C -0.889 176.692 177.584 -0.004 0.000 1.050 230 A CA -0.486 51.589 52.037 0.063 0.000 0.724 230 A CB 1.716 20.872 19.000 0.259 0.000 1.248 230 A HN 0.646 nan 8.150 nan 0.000 0.424 231 A N 2.764 125.575 122.820 -0.014 0.000 2.269 231 A HA 0.641 4.962 4.320 0.002 0.000 0.302 231 A C -0.443 177.113 177.584 -0.047 0.000 1.266 231 A CA -0.213 51.807 52.037 -0.028 0.000 0.894 231 A CB -0.232 18.758 19.000 -0.016 0.000 1.147 231 A HN 0.795 nan 8.150 nan 0.000 0.537 232 L N 2.996 124.175 121.223 -0.073 0.000 2.307 232 L HA 0.456 4.797 4.340 0.002 0.000 0.284 232 L C -0.644 176.188 176.870 -0.064 0.000 1.023 232 L CA -0.856 53.927 54.840 -0.095 0.000 0.810 232 L CB 1.572 43.531 42.059 -0.167 0.000 1.231 232 L HN 0.603 nan 8.230 nan 0.000 0.423 233 L N 5.581 126.773 121.223 -0.052 0.000 2.265 233 L HA 0.549 4.890 4.340 0.002 0.000 0.289 233 L C -0.126 176.722 176.870 -0.037 0.000 1.033 233 L CA -0.051 54.768 54.840 -0.036 0.000 0.814 233 L CB 0.923 42.965 42.059 -0.029 0.000 1.203 233 L HN 0.474 nan 8.230 nan 0.000 0.423 234 I N 0.773 121.334 120.570 -0.015 0.000 3.023 234 I HA 0.712 4.883 4.170 0.002 0.000 0.312 234 I C -0.857 175.287 176.117 0.045 0.000 1.056 234 I CA -0.777 60.531 61.300 0.013 0.000 1.033 234 I CB 2.092 40.108 38.000 0.027 0.000 1.233 234 I HN 0.662 nan 8.210 nan 0.000 0.462 235 E N 2.305 122.552 120.200 0.079 0.000 2.263 235 E HA 0.548 4.899 4.350 0.002 0.000 0.268 235 E C -1.998 174.682 176.600 0.133 0.000 0.884 235 E CA -0.527 55.884 56.400 0.019 0.000 0.766 235 E CB 1.952 31.645 29.700 -0.012 0.000 1.196 235 E HN 0.713 nan 8.360 nan 0.000 0.416 236 Y N 0.608 120.885 120.300 -0.039 0.000 2.788 236 Y HA 0.401 4.951 4.550 0.000 0.000 0.335 236 Y C -1.212 174.673 175.900 -0.027 0.000 1.287 236 Y CA -1.393 56.687 58.100 -0.034 0.000 1.068 236 Y CB 0.569 39.005 38.460 -0.041 0.000 1.340 236 Y HN 0.266 nan 8.280 nan 0.000 0.449 237 D N 1.647 122.126 120.400 0.132 0.000 2.402 237 D HA 0.328 4.970 4.640 0.002 0.000 0.235 237 D C -0.896 175.423 176.300 0.031 0.000 1.226 237 D CA 0.260 54.278 54.000 0.030 0.000 0.918 237 D CB 0.698 41.539 40.800 0.069 0.000 1.043 237 D HN 0.564 nan 8.370 nan 0.000 0.506 238 V N 3.084 122.897 119.914 -0.169 0.000 2.481 238 V HA 0.284 4.405 4.120 0.002 0.000 0.286 238 V C 0.520 176.589 176.094 -0.041 0.000 1.042 238 V CA -0.665 61.549 62.300 -0.143 0.000 0.928 238 V CB 1.695 33.323 31.823 -0.325 0.000 0.986 238 V HN 0.460 nan 8.190 nan 0.000 0.462 239 S N 4.239 119.948 115.700 0.016 0.000 2.438 239 S HA 0.497 4.969 4.470 0.002 0.000 0.293 239 S C -0.306 174.296 174.600 0.004 0.000 1.141 239 S CA -0.474 57.733 58.200 0.011 0.000 1.080 239 S CB 0.654 63.870 63.200 0.027 0.000 0.978 239 S HN 0.827 nan 8.310 nan 0.000 0.479 240 E N 2.111 122.306 120.200 -0.009 0.000 2.290 240 E HA 0.507 4.858 4.350 0.002 0.000 0.274 240 E C -1.543 175.052 176.600 -0.008 0.000 0.889 240 E CA -0.491 55.903 56.400 -0.010 0.000 0.760 240 E CB 1.391 31.076 29.700 -0.026 0.000 1.206 240 E HN 0.489 nan 8.360 nan 0.000 0.419 241 T N 1.922 116.474 114.554 -0.004 0.000 2.971 241 T HA 0.551 4.903 4.350 0.002 0.000 0.304 241 T C -0.803 173.895 174.700 -0.002 0.000 1.038 241 T CA -0.591 61.507 62.100 -0.003 0.000 1.007 241 T CB 1.549 70.417 68.868 0.000 0.000 1.055 241 T HN 0.548 nan 8.240 nan 0.000 0.451 242 A N 2.777 125.595 122.820 -0.003 0.000 2.450 242 A HA 0.686 5.007 4.320 0.002 0.000 0.255 242 A C 0.519 178.103 177.584 -0.001 0.000 1.096 242 A CA -0.349 51.687 52.037 -0.002 0.000 0.778 242 A CB -0.232 18.766 19.000 -0.003 0.000 1.031 242 A HN 0.985 nan 8.150 nan 0.000 0.494 243 V N 0.000 119.914 119.914 0.001 0.000 2.409 243 V HA 0.000 4.121 4.120 0.002 0.000 0.244 243 V CA 0.000 62.301 62.300 0.001 0.000 1.235 243 V CB 0.000 31.825 31.823 0.003 0.000 1.184 243 V HN 0.000 nan 8.190 nan 0.000 0.556