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 2b0l_1_A DATA FIRST_RESID 161 DATA SEQUENCE HHHHHHMSKA VVQMAISSLS YSELEAIEHI FEELDGNEGL LVASKIADRV DATA SEQUENCE GITRSVIVNA LRKLESAGVI ESRSLGMKGT YIKVLNNKFL IELENLKS 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 161 H HA 0.000 nan 4.556 nan 0.000 0.296 161 H C 0.000 175.387 175.328 0.099 0.000 0.993 161 H CA 0.000 56.031 56.048 -0.028 0.000 1.023 161 H CB 0.000 29.642 29.762 -0.201 0.000 1.292 162 H N 1.198 120.334 119.070 0.110 0.000 2.524 162 H HA 0.097 4.652 4.556 -0.002 0.000 0.280 162 H C -0.120 175.011 175.328 -0.327 0.000 1.018 162 H CA 0.259 56.228 56.048 -0.132 0.000 1.165 162 H CB 0.230 29.831 29.762 -0.267 0.000 1.411 162 H HN 0.410 nan 8.280 nan 0.000 0.569 163 H N 0.497 119.541 119.070 -0.044 0.000 2.861 163 H HA -0.244 4.311 4.556 -0.002 0.000 0.289 163 H C -0.195 175.108 175.328 -0.042 0.000 1.176 163 H CA 0.771 56.810 56.048 -0.014 0.000 1.146 163 H CB -1.694 28.085 29.762 0.029 0.000 1.330 163 H HN 0.836 nan 8.280 nan 0.000 0.379 164 H N -1.162 117.865 119.070 -0.072 0.000 2.514 164 H HA -0.175 4.380 4.556 -0.002 0.000 0.318 164 H C 0.425 175.774 175.328 0.035 0.000 0.994 164 H CA 1.589 57.652 56.048 0.025 0.000 1.056 164 H CB -1.616 28.193 29.762 0.077 0.000 1.621 164 H HN 0.681 nan 8.280 nan 0.000 0.360 165 H N 1.849 120.856 119.070 -0.104 0.000 2.389 165 H HA -0.082 4.473 4.556 -0.002 0.000 0.299 165 H C 1.934 177.160 175.328 -0.171 0.000 1.081 165 H CA 1.012 56.945 56.048 -0.191 0.000 1.345 165 H CB -0.104 29.548 29.762 -0.185 0.000 1.393 165 H HN 0.808 nan 8.280 nan 0.000 0.520 166 H N -0.243 118.884 119.070 0.096 0.000 2.278 166 H HA -0.324 4.231 4.556 -0.002 0.000 0.267 166 H C 2.308 177.689 175.328 0.088 0.000 1.157 166 H CA 2.018 58.149 56.048 0.140 0.000 1.192 166 H CB -0.168 29.752 29.762 0.263 0.000 1.443 166 H HN 0.222 nan 8.280 nan 0.000 0.516 167 M N 0.561 120.260 119.600 0.164 0.000 2.089 167 M HA -0.215 4.263 4.480 -0.002 0.000 0.257 167 M C 2.550 178.882 176.300 0.053 0.000 1.071 167 M CA 2.250 57.626 55.300 0.128 0.000 1.096 167 M CB -0.947 31.688 32.600 0.059 0.000 1.330 167 M HN 0.465 nan 8.290 nan 0.000 0.403 168 S N -1.018 114.683 115.700 0.001 0.000 2.382 168 S HA -0.155 4.314 4.470 -0.002 0.000 0.228 168 S C 2.046 176.659 174.600 0.021 0.000 1.027 168 S CA 1.200 59.401 58.200 0.001 0.000 0.991 168 S CB -0.438 62.749 63.200 -0.022 0.000 0.823 168 S HN 0.479 nan 8.310 nan 0.000 0.469 169 K N 1.651 122.075 120.400 0.040 0.000 1.973 169 K HA -0.009 4.309 4.320 -0.002 0.000 0.212 169 K C 2.635 179.277 176.600 0.069 0.000 1.047 169 K CA 1.243 57.561 56.287 0.050 0.000 0.937 169 K CB -0.775 31.763 32.500 0.062 0.000 0.721 169 K HN 0.426 nan 8.250 nan 0.000 0.440 170 A N 0.960 123.839 122.820 0.098 0.000 1.896 170 A HA -0.236 4.083 4.320 -0.002 0.000 0.220 170 A C 2.341 179.960 177.584 0.058 0.000 1.206 170 A CA 2.291 54.380 52.037 0.086 0.000 0.647 170 A CB -1.129 17.930 19.000 0.099 0.000 0.828 170 A HN 0.166 nan 8.150 nan 0.000 0.455 171 V N -0.652 119.289 119.914 0.046 0.000 2.252 171 V HA -0.290 3.829 4.120 -0.002 0.000 0.249 171 V C 2.584 178.690 176.094 0.020 0.000 1.056 171 V CA 2.196 64.509 62.300 0.022 0.000 1.022 171 V CB -0.915 30.910 31.823 0.004 0.000 0.641 171 V HN 0.408 nan 8.190 nan 0.000 0.445 172 V N -0.844 119.090 119.914 0.034 0.000 2.255 172 V HA -0.347 3.771 4.120 -0.002 0.000 0.247 172 V C 2.495 178.637 176.094 0.080 0.000 1.051 172 V CA 2.353 64.697 62.300 0.073 0.000 1.018 172 V CB -0.729 31.171 31.823 0.128 0.000 0.641 172 V HN 0.510 nan 8.190 nan 0.000 0.445 173 Q N -0.933 118.906 119.800 0.064 0.000 2.118 173 Q HA -0.300 4.039 4.340 -0.002 0.000 0.211 173 Q C 2.078 178.107 176.000 0.048 0.000 0.998 173 Q CA 2.650 58.485 55.803 0.054 0.000 0.872 173 Q CB -0.582 28.188 28.738 0.053 0.000 0.925 173 Q HN 0.580 nan 8.270 nan 0.000 0.414 174 M N -0.490 119.135 119.600 0.041 0.000 2.086 174 M HA -0.101 4.377 4.480 -0.002 0.000 0.261 174 M C 1.846 178.163 176.300 0.029 0.000 1.067 174 M CA 2.088 57.407 55.300 0.032 0.000 1.116 174 M CB -0.974 31.641 32.600 0.026 0.000 1.348 174 M HN 0.202 nan 8.290 nan 0.000 0.407 175 A N 0.144 122.978 122.820 0.024 0.000 1.884 175 A HA -0.222 4.096 4.320 -0.002 0.000 0.219 175 A C 2.256 179.867 177.584 0.045 0.000 1.197 175 A CA 2.408 54.454 52.037 0.016 0.000 0.637 175 A CB -1.309 17.681 19.000 -0.017 0.000 0.827 175 A HN 0.600 nan 8.150 nan 0.000 0.450 176 I N 0.419 121.032 120.570 0.072 0.000 2.076 176 I HA -0.307 3.862 4.170 -0.002 0.000 0.237 176 I C 2.941 179.091 176.117 0.056 0.000 1.059 176 I CA 1.949 63.295 61.300 0.076 0.000 1.317 176 I CB -0.277 37.767 38.000 0.073 0.000 1.037 176 I HN 0.537 nan 8.210 nan 0.000 0.398 177 S N -0.044 115.684 115.700 0.048 0.000 2.441 177 S HA -0.238 4.231 4.470 -0.002 0.000 0.242 177 S C 1.996 176.621 174.600 0.041 0.000 1.018 177 S CA 1.608 59.834 58.200 0.043 0.000 0.988 177 S CB -0.864 62.358 63.200 0.036 0.000 0.778 177 S HN 0.598 nan 8.310 nan 0.000 0.498 178 S N 0.884 116.607 115.700 0.039 0.000 2.496 178 S HA 0.261 4.730 4.470 -0.002 0.000 0.224 178 S C 0.730 175.354 174.600 0.040 0.000 0.996 178 S CA -0.447 57.774 58.200 0.035 0.000 0.927 178 S CB -0.719 62.497 63.200 0.026 0.000 0.774 178 S HN 0.542 nan 8.310 nan 0.000 0.524 179 L N 3.182 124.434 121.223 0.048 0.000 2.461 179 L HA 0.238 4.577 4.340 -0.002 0.000 0.272 179 L C 1.061 177.966 176.870 0.059 0.000 1.197 179 L CA -0.412 54.458 54.840 0.051 0.000 0.836 179 L CB 0.566 42.660 42.059 0.057 0.000 1.105 179 L HN 0.412 nan 8.230 nan 0.000 0.477 180 S N 1.062 116.796 115.700 0.056 0.000 2.681 180 S HA 0.068 4.537 4.470 -0.002 0.000 0.270 180 S C 0.719 175.378 174.600 0.099 0.000 1.209 180 S CA -0.447 57.801 58.200 0.081 0.000 0.988 180 S CB 0.603 63.844 63.200 0.068 0.000 1.006 180 S HN 0.572 nan 8.310 nan 0.000 0.558 181 Y N 1.014 121.329 120.300 0.026 0.000 2.200 181 Y HA -0.040 4.509 4.550 -0.001 0.000 0.290 181 Y C 2.807 178.726 175.900 0.032 0.000 1.137 181 Y CA 1.980 60.096 58.100 0.027 0.000 1.163 181 Y CB -0.898 37.575 38.460 0.021 0.000 0.988 181 Y HN 0.790 nan 8.280 nan 0.000 0.518 182 S N -0.186 115.441 115.700 -0.121 0.000 2.368 182 S HA -0.218 4.251 4.470 -0.002 0.000 0.225 182 S C 1.843 176.352 174.600 -0.152 0.000 1.030 182 S CA 1.641 59.726 58.200 -0.192 0.000 0.999 182 S CB -0.502 62.675 63.200 -0.038 0.000 0.844 182 S HN 0.687 nan 8.310 nan 0.000 0.459 183 E N 0.786 120.949 120.200 -0.063 0.000 2.077 183 E HA -0.091 4.257 4.350 -0.002 0.000 0.193 183 E C 2.142 178.731 176.600 -0.018 0.000 0.989 183 E CA 1.307 57.695 56.400 -0.019 0.000 0.800 183 E CB -0.347 29.363 29.700 0.017 0.000 0.746 183 E HN 0.481 nan 8.360 nan 0.000 0.452 184 L N 1.084 122.281 121.223 -0.044 0.000 1.990 184 L HA -0.284 4.055 4.340 -0.002 0.000 0.213 184 L C 2.644 179.472 176.870 -0.069 0.000 1.072 184 L CA 1.642 56.461 54.840 -0.035 0.000 0.755 184 L CB -0.211 41.833 42.059 -0.024 0.000 0.889 184 L HN 0.224 nan 8.230 nan 0.000 0.432 185 E N -0.465 119.608 120.200 -0.213 0.000 2.077 185 E HA -0.266 4.083 4.350 -0.002 0.000 0.193 185 E C 2.065 178.686 176.600 0.035 0.000 0.989 185 E CA 1.148 57.458 56.400 -0.151 0.000 0.800 185 E CB -0.066 29.426 29.700 -0.346 0.000 0.746 185 E HN 0.581 nan 8.360 nan 0.000 0.452 186 A N 1.160 123.966 122.820 -0.024 0.000 1.978 186 A HA -0.188 4.131 4.320 -0.002 0.000 0.220 186 A C 2.079 179.736 177.584 0.122 0.000 1.170 186 A CA 1.166 53.214 52.037 0.019 0.000 0.636 186 A CB -0.437 18.555 19.000 -0.013 0.000 0.810 186 A HN 0.307 nan 8.150 nan 0.000 0.448 187 I N 0.232 120.886 120.570 0.141 0.000 2.233 187 I HA -0.182 3.987 4.170 -0.002 0.000 0.243 187 I C 2.319 178.604 176.117 0.280 0.000 1.093 187 I CA 1.453 62.911 61.300 0.263 0.000 1.380 187 I CB -1.604 36.539 38.000 0.238 0.000 1.067 187 I HN 0.502 nan 8.210 nan 0.000 0.413 188 E N -0.222 120.061 120.200 0.139 0.000 2.130 188 E HA -0.246 4.102 4.350 -0.002 0.000 0.196 188 E C 2.058 178.671 176.600 0.021 0.000 0.998 188 E CA 1.197 57.622 56.400 0.041 0.000 0.806 188 E CB -0.297 29.371 29.700 -0.055 0.000 0.738 188 E HN 0.635 nan 8.360 nan 0.000 0.459 189 H N 0.297 119.384 119.070 0.028 0.000 2.395 189 H HA 0.004 4.558 4.556 -0.003 0.000 0.299 189 H C 2.368 177.689 175.328 -0.011 0.000 1.070 189 H CA 0.870 56.920 56.048 0.003 0.000 1.356 189 H CB 0.038 29.790 29.762 -0.016 0.000 1.401 189 H HN 0.147 nan 8.280 nan 0.000 0.524 190 I N 0.350 120.989 120.570 0.115 0.000 2.264 190 I HA -0.264 3.905 4.170 -0.002 0.000 0.248 190 I C 0.929 176.895 176.117 -0.251 0.000 1.111 190 I CA 1.347 62.581 61.300 -0.109 0.000 1.382 190 I CB -0.144 37.723 38.000 -0.222 0.000 1.060 190 I HN 0.040 nan 8.210 nan 0.000 0.418 191 F N 0.095 120.057 119.950 0.020 0.000 2.898 191 F HA 0.137 4.666 4.527 0.002 0.000 0.290 191 F C 1.604 177.386 175.800 -0.031 0.000 1.195 191 F CA 0.182 58.184 58.000 0.004 0.000 1.387 191 F CB 0.005 39.009 39.000 0.007 0.000 0.976 191 F HN 0.054 nan 8.300 nan 0.000 0.510 192 E N -0.665 119.562 120.200 0.045 0.000 2.661 192 E HA -0.006 4.342 4.350 -0.002 0.000 0.202 192 E C 1.584 178.179 176.600 -0.008 0.000 0.911 192 E CA 0.109 56.516 56.400 0.012 0.000 1.581 192 E CB 0.158 29.843 29.700 -0.024 0.000 1.667 192 E HN 0.223 nan 8.360 nan 0.000 0.911 193 E N 0.729 120.917 120.200 -0.020 0.000 2.455 193 E HA -0.106 4.243 4.350 -0.002 0.000 0.202 193 E C 0.104 176.678 176.600 -0.043 0.000 1.045 193 E CA 0.331 56.712 56.400 -0.031 0.000 0.872 193 E CB 0.146 29.821 29.700 -0.041 0.000 0.792 193 E HN 0.096 nan 8.360 nan 0.000 0.542 194 L N 0.854 122.052 121.223 -0.043 0.000 2.418 194 L HA 0.052 4.390 4.340 -0.002 0.000 0.265 194 L C 0.471 177.342 176.870 0.002 0.000 1.143 194 L CA 0.520 55.341 54.840 -0.032 0.000 0.809 194 L CB 1.097 43.158 42.059 0.003 0.000 1.124 194 L HN -0.217 nan 8.230 nan 0.000 0.456 195 D N 3.054 123.457 120.400 0.006 0.000 2.781 195 D HA 0.341 4.980 4.640 -0.002 0.000 0.254 195 D C 0.597 176.911 176.300 0.024 0.000 1.213 195 D CA 0.837 54.845 54.000 0.014 0.000 0.994 195 D CB 0.352 41.161 40.800 0.015 0.000 1.019 195 D HN 0.750 nan 8.370 nan 0.000 0.514 196 G N 2.833 111.652 108.800 0.031 0.000 2.650 196 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.264 196 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.264 196 G C 1.055 175.991 174.900 0.060 0.000 1.263 196 G CA 0.068 45.190 45.100 0.036 0.000 0.960 196 G HN 0.418 nan 8.290 nan 0.000 0.548 197 N N 2.352 121.081 118.700 0.048 0.000 2.251 197 N HA 0.203 4.941 4.740 -0.002 0.000 0.181 197 N C 1.022 176.559 175.510 0.044 0.000 1.019 197 N CA 1.822 54.906 53.050 0.057 0.000 0.862 197 N CB 0.046 38.556 38.487 0.038 0.000 0.992 197 N HN 0.914 nan 8.380 nan 0.000 0.429 198 E N -1.458 118.755 120.200 0.021 0.000 2.281 198 E HA 0.722 5.071 4.350 -0.002 0.000 0.262 198 E C -0.158 176.421 176.600 -0.035 0.000 0.933 198 E CA -1.247 55.129 56.400 -0.041 0.000 0.809 198 E CB 2.389 32.098 29.700 0.016 0.000 1.242 198 E HN 0.050 nan 8.360 nan 0.000 0.418 199 G N 0.176 108.901 108.800 -0.125 0.000 2.341 199 G HA2 0.386 4.345 3.960 -0.002 0.000 0.299 199 G HA3 0.386 4.345 3.960 -0.002 0.000 0.299 199 G C -2.146 172.717 174.900 -0.062 0.000 1.274 199 G CA -0.785 44.290 45.100 -0.041 0.000 0.853 199 G HN 0.521 nan 8.290 nan 0.000 0.493 200 L N -0.137 121.079 121.223 -0.012 0.000 2.362 200 L HA 0.906 5.244 4.340 -0.002 0.000 0.275 200 L C -1.202 175.639 176.870 -0.048 0.000 0.998 200 L CA -0.876 53.968 54.840 0.007 0.000 0.820 200 L CB 1.754 43.848 42.059 0.057 0.000 1.270 200 L HN 0.670 nan 8.230 nan 0.000 0.415 201 L N 5.764 126.948 121.223 -0.064 0.000 2.313 201 L HA 0.689 5.027 4.340 -0.002 0.000 0.283 201 L C -1.194 175.649 176.870 -0.045 0.000 1.013 201 L CA -0.376 54.414 54.840 -0.082 0.000 0.816 201 L CB 1.885 43.866 42.059 -0.130 0.000 1.236 201 L HN 0.430 nan 8.230 nan 0.000 0.419 202 V N 5.673 125.564 119.914 -0.038 0.000 2.347 202 V HA 0.457 4.576 4.120 -0.002 0.000 0.280 202 V C 1.052 177.126 176.094 -0.033 0.000 1.021 202 V CA 0.097 62.381 62.300 -0.027 0.000 0.847 202 V CB 0.707 32.519 31.823 -0.018 0.000 0.990 202 V HN 0.970 nan 8.190 nan 0.000 0.444 203 A N 3.739 126.541 122.820 -0.030 0.000 2.014 203 A HA -0.052 4.267 4.320 -0.002 0.000 0.218 203 A C 2.283 179.848 177.584 -0.033 0.000 1.163 203 A CA 1.523 53.540 52.037 -0.034 0.000 0.652 203 A CB -0.262 18.721 19.000 -0.029 0.000 0.808 203 A HN 0.947 nan 8.150 nan 0.000 0.449 204 S N 0.574 116.259 115.700 -0.026 0.000 2.356 204 S HA -0.193 4.276 4.470 -0.002 0.000 0.223 204 S C 1.885 176.467 174.600 -0.029 0.000 1.032 204 S CA 1.322 59.507 58.200 -0.025 0.000 1.005 204 S CB -0.450 62.739 63.200 -0.018 0.000 0.867 204 S HN 0.567 nan 8.310 nan 0.000 0.449 205 K N 0.769 121.153 120.400 -0.026 0.000 2.044 205 K HA -0.068 4.250 4.320 -0.002 0.000 0.210 205 K C 2.140 178.718 176.600 -0.036 0.000 1.049 205 K CA 1.519 57.791 56.287 -0.024 0.000 0.927 205 K CB -0.548 31.942 32.500 -0.017 0.000 0.713 205 K HN 0.356 nan 8.250 nan 0.000 0.443 206 I N 1.211 121.755 120.570 -0.043 0.000 2.179 206 I HA -0.229 3.940 4.170 -0.002 0.000 0.242 206 I C 2.594 178.651 176.117 -0.099 0.000 1.088 206 I CA 1.285 62.544 61.300 -0.068 0.000 1.357 206 I CB -1.602 36.363 38.000 -0.059 0.000 1.051 206 I HN 0.108 nan 8.210 nan 0.000 0.409 207 A N 0.801 123.578 122.820 -0.071 0.000 1.851 207 A HA -0.231 4.088 4.320 -0.002 0.000 0.216 207 A C 2.051 179.595 177.584 -0.066 0.000 1.195 207 A CA 2.027 54.024 52.037 -0.067 0.000 0.622 207 A CB -0.793 18.180 19.000 -0.044 0.000 0.831 207 A HN 0.378 nan 8.150 nan 0.000 0.444 208 D N -0.721 119.649 120.400 -0.050 0.000 2.127 208 D HA -0.239 4.400 4.640 -0.002 0.000 0.190 208 D C 2.080 178.348 176.300 -0.053 0.000 1.000 208 D CA 1.878 55.853 54.000 -0.041 0.000 0.839 208 D CB -0.440 40.342 40.800 -0.029 0.000 0.955 208 D HN 0.565 nan 8.370 nan 0.000 0.446 209 R N 0.663 121.123 120.500 -0.067 0.000 2.083 209 R HA -0.127 4.212 4.340 -0.002 0.000 0.237 209 R C 2.053 178.276 176.300 -0.129 0.000 1.137 209 R CA 1.433 57.485 56.100 -0.079 0.000 0.951 209 R CB -0.103 30.150 30.300 -0.079 0.000 0.851 209 R HN 0.093 nan 8.270 nan 0.000 0.434 210 V N -0.304 119.487 119.914 -0.205 0.000 3.235 210 V HA 0.195 4.313 4.120 -0.002 0.000 0.259 210 V C 1.143 177.163 176.094 -0.124 0.000 1.133 210 V CA 0.774 62.926 62.300 -0.247 0.000 1.128 210 V CB 0.130 31.735 31.823 -0.364 0.000 0.757 210 V HN 0.687 nan 8.190 nan 0.000 0.469 211 G N 1.785 110.531 108.800 -0.090 0.000 2.248 211 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.263 211 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.263 211 G C -0.079 174.793 174.900 -0.046 0.000 1.082 211 G CA 0.488 45.557 45.100 -0.053 0.000 0.863 211 G HN 0.720 nan 8.290 nan 0.000 0.495 212 I N -2.869 117.667 120.570 -0.057 0.000 3.042 212 I HA 0.832 5.001 4.170 -0.002 0.000 0.310 212 I C 0.554 176.649 176.117 -0.037 0.000 1.117 212 I CA -0.727 60.547 61.300 -0.043 0.000 1.003 212 I CB 1.886 39.854 38.000 -0.054 0.000 1.228 212 I HN 0.202 nan 8.210 nan 0.000 0.443 213 T N -0.099 114.440 114.554 -0.025 0.000 2.899 213 T HA 0.327 4.676 4.350 -0.002 0.000 0.295 213 T C 0.975 175.663 174.700 -0.021 0.000 1.033 213 T CA -0.470 61.619 62.100 -0.020 0.000 1.084 213 T CB 1.319 70.180 68.868 -0.012 0.000 0.979 213 T HN 0.721 nan 8.240 nan 0.000 0.532 214 R N 1.084 121.573 120.500 -0.019 0.000 2.139 214 R HA -0.123 4.216 4.340 -0.002 0.000 0.243 214 R C 2.763 179.056 176.300 -0.011 0.000 1.145 214 R CA 1.531 57.620 56.100 -0.017 0.000 0.976 214 R CB -0.656 29.636 30.300 -0.014 0.000 0.866 214 R HN 0.695 nan 8.270 nan 0.000 0.449 215 S N 0.343 116.038 115.700 -0.008 0.000 2.374 215 S HA -0.174 4.294 4.470 -0.002 0.000 0.227 215 S C 2.123 176.722 174.600 -0.002 0.000 1.037 215 S CA 1.660 59.858 58.200 -0.003 0.000 1.024 215 S CB -0.355 62.845 63.200 -0.001 0.000 0.861 215 S HN 0.441 nan 8.310 nan 0.000 0.456 216 V N 0.895 120.806 119.914 -0.006 0.000 2.407 216 V HA -0.039 4.080 4.120 -0.002 0.000 0.245 216 V C 1.791 177.884 176.094 -0.001 0.000 1.041 216 V CA 1.228 63.526 62.300 -0.004 0.000 1.040 216 V CB -0.741 31.076 31.823 -0.010 0.000 0.671 216 V HN 0.479 nan 8.190 nan 0.000 0.455 217 I N 0.367 120.931 120.570 -0.009 0.000 2.113 217 I HA -0.244 3.924 4.170 -0.002 0.000 0.242 217 I C 2.660 178.780 176.117 0.005 0.000 1.064 217 I CA 2.225 63.522 61.300 -0.005 0.000 1.320 217 I CB -0.602 37.386 38.000 -0.020 0.000 1.028 217 I HN 0.244 nan 8.210 nan 0.000 0.406 218 V N 0.760 120.674 119.914 0.000 0.000 2.392 218 V HA -0.318 3.801 4.120 -0.002 0.000 0.249 218 V C 2.038 178.138 176.094 0.011 0.000 1.059 218 V CA 2.422 64.724 62.300 0.003 0.000 1.051 218 V CB -0.801 31.022 31.823 0.001 0.000 0.658 218 V HN 0.441 nan 8.190 nan 0.000 0.455 219 N N -0.457 118.250 118.700 0.013 0.000 2.132 219 N HA -0.026 4.712 4.740 -0.002 0.000 0.187 219 N C 1.918 177.443 175.510 0.025 0.000 1.038 219 N CA 1.267 54.327 53.050 0.016 0.000 0.846 219 N CB -0.452 38.043 38.487 0.014 0.000 1.012 219 N HN 0.361 nan 8.380 nan 0.000 0.429 220 A N 0.954 123.794 122.820 0.033 0.000 1.916 220 A HA -0.273 4.046 4.320 -0.002 0.000 0.224 220 A C 2.002 179.626 177.584 0.067 0.000 1.366 220 A CA 1.770 53.841 52.037 0.056 0.000 0.692 220 A CB -1.293 17.749 19.000 0.070 0.000 0.841 220 A HN 0.293 nan 8.150 nan 0.000 0.480 221 L N -0.623 120.636 121.223 0.060 0.000 1.989 221 L HA -0.185 4.153 4.340 -0.002 0.000 0.211 221 L C 2.726 179.612 176.870 0.028 0.000 1.071 221 L CA 2.177 57.050 54.840 0.056 0.000 0.749 221 L CB -0.978 41.100 42.059 0.031 0.000 0.890 221 L HN 0.409 nan 8.230 nan 0.000 0.431 222 R N -0.458 120.052 120.500 0.017 0.000 2.097 222 R HA -0.187 4.151 4.340 -0.002 0.000 0.236 222 R C 2.161 178.461 176.300 0.000 0.000 1.135 222 R CA 1.479 57.583 56.100 0.006 0.000 0.934 222 R CB -0.455 29.849 30.300 0.007 0.000 0.846 222 R HN 0.410 nan 8.270 nan 0.000 0.431 223 K N 0.857 121.261 120.400 0.007 0.000 2.034 223 K HA -0.196 4.122 4.320 -0.002 0.000 0.214 223 K C 2.304 178.892 176.600 -0.021 0.000 1.051 223 K CA 1.451 57.739 56.287 0.001 0.000 0.931 223 K CB -0.564 31.945 32.500 0.015 0.000 0.715 223 K HN 0.226 nan 8.250 nan 0.000 0.446 224 L N 0.825 122.032 121.223 -0.028 0.000 1.990 224 L HA -0.236 4.102 4.340 -0.002 0.000 0.213 224 L C 2.749 179.553 176.870 -0.109 0.000 1.072 224 L CA 1.627 56.406 54.840 -0.102 0.000 0.755 224 L CB -0.503 41.487 42.059 -0.114 0.000 0.889 224 L HN 0.345 nan 8.230 nan 0.000 0.432 225 E N -0.053 120.110 120.200 -0.063 0.000 2.110 225 E HA -0.227 4.122 4.350 -0.002 0.000 0.193 225 E C 2.220 178.793 176.600 -0.045 0.000 0.988 225 E CA 1.380 57.748 56.400 -0.054 0.000 0.804 225 E CB 0.066 29.750 29.700 -0.026 0.000 0.745 225 E HN 0.470 nan 8.360 nan 0.000 0.458 226 S N -0.309 115.371 115.700 -0.033 0.000 2.453 226 S HA 0.040 4.508 4.470 -0.002 0.000 0.231 226 S C 1.901 176.483 174.600 -0.030 0.000 1.005 226 S CA 0.633 58.819 58.200 -0.024 0.000 0.949 226 S CB 0.181 63.373 63.200 -0.014 0.000 0.774 226 S HN 0.320 nan 8.310 nan 0.000 0.510 227 A N 0.523 123.316 122.820 -0.045 0.000 2.238 227 A HA 0.555 4.874 4.320 -0.002 0.000 0.208 227 A C 1.777 179.323 177.584 -0.064 0.000 1.177 227 A CA 0.532 52.540 52.037 -0.049 0.000 0.804 227 A CB -1.272 17.693 19.000 -0.058 0.000 0.823 227 A HN 1.518 nan 8.150 nan 0.000 0.482 228 G N -1.391 107.366 108.800 -0.070 0.000 2.166 228 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.260 228 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.260 228 G C 0.947 175.778 174.900 -0.115 0.000 0.986 228 G CA 0.641 45.697 45.100 -0.073 0.000 0.683 228 G HN 0.659 nan 8.290 nan 0.000 0.527 229 V N 0.659 120.462 119.914 -0.186 0.000 2.358 229 V HA 0.100 4.219 4.120 -0.002 0.000 0.246 229 V C 1.871 177.783 176.094 -0.304 0.000 1.047 229 V CA 2.107 64.222 62.300 -0.310 0.000 1.035 229 V CB -0.504 30.980 31.823 -0.565 0.000 0.658 229 V HN 0.809 nan 8.190 nan 0.000 0.452 230 I N -0.824 119.598 120.570 -0.246 0.000 3.133 230 I HA 0.760 4.928 4.170 -0.002 0.000 0.311 230 I C -0.468 175.603 176.117 -0.076 0.000 1.072 230 I CA -0.918 60.300 61.300 -0.137 0.000 1.015 230 I CB 2.051 40.010 38.000 -0.068 0.000 1.233 230 I HN 0.303 nan 8.210 nan 0.000 0.473 231 E N 1.659 121.829 120.200 -0.050 0.000 2.292 231 E HA 0.621 4.970 4.350 -0.002 0.000 0.272 231 E C -1.483 175.095 176.600 -0.037 0.000 0.881 231 E CA -0.736 55.647 56.400 -0.027 0.000 0.754 231 E CB 2.044 31.742 29.700 -0.003 0.000 1.201 231 E HN 0.835 nan 8.360 nan 0.000 0.425 232 S N 3.054 118.747 115.700 -0.012 0.000 2.570 232 S HA 0.698 5.166 4.470 -0.002 0.000 0.286 232 S C -0.695 173.935 174.600 0.050 0.000 1.099 232 S CA -1.062 57.130 58.200 -0.013 0.000 0.913 232 S CB 1.799 64.985 63.200 -0.023 0.000 1.085 232 S HN 0.668 nan 8.310 nan 0.000 0.480 233 R N 1.745 122.306 120.500 0.101 0.000 2.569 233 R HA 0.378 4.716 4.340 -0.002 0.000 0.293 233 R C -0.674 175.690 176.300 0.108 0.000 1.186 233 R CA -0.103 56.073 56.100 0.126 0.000 0.956 233 R CB 1.233 31.652 30.300 0.199 0.000 1.196 233 R HN 1.033 nan 8.270 nan 0.000 0.444 234 S N 4.218 119.953 115.700 0.058 0.000 4.575 234 S HA -0.181 4.288 4.470 -0.002 0.000 0.533 234 S C 0.424 175.051 174.600 0.045 0.000 0.829 234 S CA 0.352 58.576 58.200 0.041 0.000 1.281 234 S CB -0.383 62.832 63.200 0.025 0.000 1.614 234 S HN 0.597 nan 8.310 nan 0.000 0.423 235 L N 3.659 124.910 121.223 0.047 0.000 2.719 235 L HA 0.299 4.637 4.340 -0.002 0.000 0.236 235 L C 1.894 178.772 176.870 0.013 0.000 1.285 235 L CA -0.272 54.583 54.840 0.024 0.000 1.222 235 L CB -0.956 41.122 42.059 0.031 0.000 1.493 235 L HN 1.007 nan 8.230 nan 0.000 0.415 236 G N 2.380 111.186 108.800 0.010 0.000 3.809 236 G HA2 -0.466 3.493 3.960 -0.002 0.000 0.276 236 G HA3 -0.466 3.493 3.960 -0.002 0.000 0.276 236 G C 1.258 176.160 174.900 0.004 0.000 0.867 236 G CA 1.648 46.752 45.100 0.005 0.000 0.724 236 G HN 0.651 nan 8.290 nan 0.000 1.380 237 M N -0.977 118.623 119.600 0.001 0.000 6.993 237 M HA -0.339 4.140 4.480 -0.002 0.000 0.347 237 M C 1.696 177.997 176.300 0.001 0.000 0.587 237 M CA 3.318 58.618 55.300 -0.000 0.000 0.965 237 M CB -1.627 30.972 32.600 -0.002 0.000 1.383 237 M HN 0.503 nan 8.290 nan 0.000 0.995 238 K N 1.311 121.712 120.400 0.002 0.000 2.696 238 K HA 0.381 4.700 4.320 -0.002 0.000 0.169 238 K C 1.478 178.081 176.600 0.005 0.000 1.126 238 K CA 0.508 56.797 56.287 0.003 0.000 1.251 238 K CB -1.006 31.496 32.500 0.004 0.000 1.753 238 K HN 0.673 nan 8.250 nan 0.000 0.480 239 G N 0.345 109.151 108.800 0.010 0.000 2.494 239 G HA2 0.199 4.158 3.960 -0.002 0.000 0.270 239 G HA3 0.199 4.158 3.960 -0.002 0.000 0.270 239 G C -0.695 174.219 174.900 0.022 0.000 1.423 239 G CA -0.186 44.920 45.100 0.010 0.000 1.055 239 G HN 0.426 nan 8.290 nan 0.000 0.536 240 T N -2.199 112.365 114.554 0.017 0.000 2.807 240 T HA 0.476 4.825 4.350 -0.002 0.000 0.279 240 T C -1.262 173.469 174.700 0.052 0.000 0.993 240 T CA -0.656 61.464 62.100 0.033 0.000 0.970 240 T CB 1.165 70.036 68.868 0.004 0.000 0.950 240 T HN 0.440 nan 8.240 nan 0.000 0.441 241 Y N 5.948 126.232 120.300 -0.026 0.000 2.365 241 Y HA 0.628 5.175 4.550 -0.005 0.000 0.340 241 Y C -0.733 175.154 175.900 -0.022 0.000 1.016 241 Y CA -1.222 56.864 58.100 -0.024 0.000 1.196 241 Y CB 0.304 38.755 38.460 -0.015 0.000 1.167 241 Y HN 0.641 nan 8.280 nan 0.000 0.509 242 I N 6.953 127.154 120.570 -0.616 0.000 2.493 242 I HA 0.386 4.555 4.170 -0.002 0.000 0.298 242 I C -0.949 174.799 176.117 -0.615 0.000 0.998 242 I CA -1.110 59.901 61.300 -0.482 0.000 1.137 242 I CB 2.025 39.850 38.000 -0.291 0.000 1.310 242 I HN 0.562 nan 8.210 nan 0.000 0.445 243 K N 5.557 125.740 120.400 -0.362 0.000 2.541 243 K HA 0.496 4.814 4.320 -0.002 0.000 0.250 243 K C -1.594 174.976 176.600 -0.050 0.000 0.950 243 K CA -0.545 55.617 56.287 -0.210 0.000 0.805 243 K CB 1.897 34.303 32.500 -0.157 0.000 1.166 243 K HN 0.355 nan 8.250 nan 0.000 0.430 244 V N 6.647 126.572 119.914 0.018 0.000 2.508 244 V HA 0.102 4.221 4.120 -0.002 0.000 0.281 244 V C 1.027 177.115 176.094 -0.009 0.000 1.041 244 V CA -0.139 62.181 62.300 0.032 0.000 1.016 244 V CB 0.880 32.771 31.823 0.113 0.000 0.984 244 V HN 0.844 nan 8.190 nan 0.000 0.478 245 L N 2.855 124.048 121.223 -0.050 0.000 2.556 245 L HA 0.271 4.610 4.340 -0.002 0.000 0.226 245 L C 0.929 177.772 176.870 -0.044 0.000 1.089 245 L CA 0.301 55.116 54.840 -0.042 0.000 0.864 245 L CB 0.109 42.138 42.059 -0.050 0.000 1.067 245 L HN 0.665 nan 8.230 nan 0.000 0.477 246 N N 0.815 119.478 118.700 -0.061 0.000 2.476 246 N HA 0.046 4.785 4.740 -0.002 0.000 0.257 246 N C 0.540 176.045 175.510 -0.008 0.000 0.970 246 N CA -0.222 52.800 53.050 -0.045 0.000 0.938 246 N CB 1.060 39.504 38.487 -0.071 0.000 1.144 246 N HN 0.232 nan 8.380 nan 0.000 0.500 247 N N 3.167 121.847 118.700 -0.032 0.000 2.149 247 N HA -0.216 4.523 4.740 -0.002 0.000 0.188 247 N C 0.727 176.204 175.510 -0.056 0.000 1.019 247 N CA 1.026 54.046 53.050 -0.050 0.000 0.857 247 N CB 0.057 38.487 38.487 -0.095 0.000 0.997 247 N HN 0.306 nan 8.380 nan 0.000 0.426 248 K N -0.424 119.940 120.400 -0.061 0.000 2.439 248 K HA 0.020 4.339 4.320 -0.002 0.000 0.197 248 K C 1.234 177.839 176.600 0.009 0.000 1.041 248 K CA 0.327 56.578 56.287 -0.060 0.000 0.970 248 K CB -0.302 32.159 32.500 -0.065 0.000 0.773 248 K HN 0.191 nan 8.250 nan 0.000 0.479 249 F N 1.111 120.981 119.950 -0.132 0.000 2.026 249 F HA -0.172 4.353 4.527 -0.004 0.000 0.296 249 F C 1.420 177.116 175.800 -0.173 0.000 1.133 249 F CA 1.548 59.450 58.000 -0.164 0.000 1.188 249 F CB -0.461 38.412 39.000 -0.211 0.000 0.968 249 F HN -0.108 nan 8.300 nan 0.000 0.476 250 L N -0.468 120.638 121.223 -0.195 0.000 2.187 250 L HA -0.234 4.105 4.340 -0.002 0.000 0.213 250 L C 2.365 179.088 176.870 -0.245 0.000 1.100 250 L CA 0.838 55.492 54.840 -0.310 0.000 0.765 250 L CB -0.724 41.266 42.059 -0.116 0.000 0.904 250 L HN 0.207 nan 8.230 nan 0.000 0.437 251 I N -0.136 120.333 120.570 -0.168 0.000 2.076 251 I HA -0.274 3.895 4.170 -0.002 0.000 0.237 251 I C 2.594 178.613 176.117 -0.164 0.000 1.059 251 I CA 1.438 62.654 61.300 -0.140 0.000 1.317 251 I CB -0.469 37.464 38.000 -0.111 0.000 1.037 251 I HN 0.183 nan 8.210 nan 0.000 0.398 252 E N 0.259 120.357 120.200 -0.171 0.000 2.086 252 E HA -0.241 4.107 4.350 -0.002 0.000 0.200 252 E C 2.213 178.672 176.600 -0.235 0.000 1.012 252 E CA 1.227 57.528 56.400 -0.166 0.000 0.812 252 E CB -0.783 28.840 29.700 -0.128 0.000 0.743 252 E HN 0.269 nan 8.360 nan 0.000 0.453 253 L N 1.655 122.632 121.223 -0.410 0.000 1.955 253 L HA -0.176 4.163 4.340 -0.002 0.000 0.213 253 L C 2.420 179.147 176.870 -0.237 0.000 1.072 253 L CA 1.782 56.374 54.840 -0.412 0.000 0.755 253 L CB -1.286 40.383 42.059 -0.651 0.000 0.888 253 L HN 0.193 nan 8.230 nan 0.000 0.432 254 E N 0.011 120.082 120.200 -0.216 0.000 2.114 254 E HA -0.283 4.065 4.350 -0.002 0.000 0.199 254 E C 1.870 178.406 176.600 -0.107 0.000 1.008 254 E CA 1.459 57.777 56.400 -0.137 0.000 0.810 254 E CB -0.349 29.280 29.700 -0.117 0.000 0.739 254 E HN 0.514 nan 8.360 nan 0.000 0.456 255 N N 1.471 120.106 118.700 -0.109 0.000 2.019 255 N HA -0.237 4.502 4.740 -0.002 0.000 0.198 255 N C 1.977 177.447 175.510 -0.067 0.000 1.065 255 N CA 2.263 55.266 53.050 -0.078 0.000 0.881 255 N CB -0.741 37.701 38.487 -0.075 0.000 1.079 255 N HN 0.377 nan 8.380 nan 0.000 0.460 256 L N -0.523 120.657 121.223 -0.072 0.000 2.682 256 L HA 0.225 4.564 4.340 -0.002 0.000 0.240 256 L C -0.253 176.592 176.870 -0.042 0.000 1.178 256 L CA -0.072 54.740 54.840 -0.046 0.000 0.970 256 L CB -0.324 41.712 42.059 -0.038 0.000 1.179 256 L HN -0.044 nan 8.230 nan 0.000 0.435 257 K N 2.704 123.070 120.400 -0.056 0.000 2.430 257 K HA 0.080 4.399 4.320 -0.002 0.000 0.280 257 K C 0.372 176.955 176.600 -0.029 0.000 1.063 257 K CA 0.503 56.758 56.287 -0.053 0.000 1.071 257 K CB 0.644 33.105 32.500 -0.066 0.000 0.899 257 K HN 0.669 nan 8.250 nan 0.000 0.473 258 S N 0.000 115.692 115.700 -0.013 0.000 2.498 258 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 258 S CA 0.000 58.206 58.200 0.011 0.000 1.107 258 S CB 0.000 63.220 63.200 0.034 0.000 0.593 258 S HN 0.000 nan 8.310 nan 0.000 0.517