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 1l4a_1_B DATA FIRST_RESID 178 DATA SEQUENCE GKSASGIIME TQQAKQTLAD IEARHADIMK LETSIRELHD MFMDMAMLVE DATA SEQUENCE SQGEMIDRIE YNVEAAVDYI ETAKVDTKKA VK 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 178 G HA2 0.000 nan 3.960 nan 0.000 0.244 178 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 178 G C 0.000 174.899 174.900 -0.001 0.000 0.946 178 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 179 K N 0.403 120.803 120.400 -0.001 0.000 2.283 179 K HA 0.349 4.669 4.320 0.000 0.000 0.202 179 K C 1.411 178.010 176.600 -0.001 0.000 1.048 179 K CA 1.901 58.187 56.287 -0.001 0.000 0.948 179 K CB 0.153 32.653 32.500 -0.001 0.000 0.742 179 K HN 0.255 nan 8.250 nan 0.000 0.458 180 S N -1.265 114.434 115.700 -0.001 0.000 3.327 180 S HA 0.252 4.722 4.470 0.000 0.000 0.175 180 S C 0.592 175.191 174.600 -0.001 0.000 0.888 180 S CA 0.071 58.271 58.200 -0.001 0.000 1.332 180 S CB 0.039 63.239 63.200 -0.001 0.000 1.191 180 S HN 0.536 nan 8.310 nan 0.000 0.367 181 A N 1.528 124.347 122.820 -0.001 0.000 5.042 181 A HA -0.392 3.928 4.320 0.000 0.000 0.334 181 A C 1.811 179.394 177.584 -0.001 0.000 1.811 181 A CA 2.641 54.678 52.037 -0.001 0.000 0.704 181 A CB -2.366 16.633 19.000 -0.001 0.000 1.410 181 A HN 1.173 nan 8.150 nan 0.000 0.386 182 S N 0.024 115.723 115.700 -0.001 0.000 2.423 182 S HA 0.118 4.588 4.470 0.000 0.000 0.231 182 S C 1.895 176.495 174.600 -0.001 0.000 1.014 182 S CA 1.737 59.936 58.200 -0.001 0.000 0.965 182 S CB -1.000 62.200 63.200 -0.001 0.000 0.785 182 S HN 1.756 nan 8.310 nan 0.000 0.495 183 G N 1.677 110.477 108.800 -0.001 0.000 2.434 183 G HA2 -0.086 3.874 3.960 0.000 0.000 0.214 183 G HA3 -0.086 3.874 3.960 0.000 0.000 0.214 183 G C 1.575 176.474 174.900 -0.001 0.000 1.202 183 G CA 1.045 46.145 45.100 -0.001 0.000 0.788 183 G HN 0.730 nan 8.290 nan 0.000 0.539 184 I N 1.021 121.591 120.570 -0.001 0.000 3.164 184 I HA 0.312 4.482 4.170 0.000 0.000 0.278 184 I C 2.931 179.047 176.117 -0.002 0.000 1.320 184 I CA 1.872 63.171 61.300 -0.002 0.000 1.422 184 I CB -1.607 36.392 38.000 -0.002 0.000 1.066 184 I HN 0.442 nan 8.210 nan 0.000 0.503 185 I N -0.281 120.288 120.570 -0.001 0.000 2.400 185 I HA -0.026 4.144 4.170 0.000 0.000 0.248 185 I C 2.477 178.594 176.117 -0.001 0.000 1.109 185 I CA 2.008 63.307 61.300 -0.001 0.000 1.425 185 I CB -0.744 37.255 38.000 -0.001 0.000 1.094 185 I HN 0.701 nan 8.210 nan 0.000 0.425 186 M N -0.131 119.469 119.600 -0.001 0.000 2.516 186 M HA 0.313 4.793 4.480 0.000 0.000 0.259 186 M C 1.897 178.196 176.300 -0.001 0.000 1.146 186 M CA 1.265 56.564 55.300 -0.001 0.000 1.122 186 M CB -0.779 31.820 32.600 -0.001 0.000 1.341 186 M HN 0.364 nan 8.290 nan 0.000 0.478 187 E N 1.463 121.662 120.200 -0.002 0.000 2.455 187 E HA -0.081 4.269 4.350 0.000 0.000 0.202 187 E C 1.614 178.212 176.600 -0.002 0.000 1.045 187 E CA 1.870 58.269 56.400 -0.002 0.000 0.872 187 E CB -1.175 28.524 29.700 -0.002 0.000 0.792 187 E HN 0.714 nan 8.360 nan 0.000 0.542 188 T N -1.453 113.099 114.554 -0.002 0.000 3.042 188 T HA 0.175 4.525 4.350 0.000 0.000 0.245 188 T C 2.605 177.304 174.700 -0.002 0.000 1.029 188 T CA 0.950 63.049 62.100 -0.002 0.000 1.120 188 T CB 0.068 68.935 68.868 -0.002 0.000 0.917 188 T HN 0.610 nan 8.240 nan 0.000 0.467 189 Q N 1.220 121.020 119.800 -0.001 0.000 2.112 189 Q HA -0.195 4.145 4.340 0.000 0.000 0.206 189 Q C 2.362 178.361 176.000 -0.001 0.000 0.987 189 Q CA 2.542 58.345 55.803 -0.001 0.000 0.858 189 Q CB -1.765 26.973 28.738 -0.000 0.000 0.905 189 Q HN 0.775 nan 8.270 nan 0.000 0.420 190 Q N -0.395 119.405 119.800 -0.001 0.000 2.172 190 Q HA 0.357 4.697 4.340 0.000 0.000 0.200 190 Q C 2.606 178.605 176.000 -0.002 0.000 0.964 190 Q CA 2.349 58.152 55.803 -0.001 0.000 0.855 190 Q CB -0.879 27.858 28.738 -0.001 0.000 0.918 190 Q HN 1.165 nan 8.270 nan 0.000 0.444 191 A N 1.591 124.410 122.820 -0.003 0.000 1.845 191 A HA -0.204 4.116 4.320 0.000 0.000 0.215 191 A C 2.287 179.869 177.584 -0.004 0.000 1.195 191 A CA 1.773 53.808 52.037 -0.004 0.000 0.616 191 A CB -0.378 18.619 19.000 -0.005 0.000 0.832 191 A HN 0.605 nan 8.150 nan 0.000 0.443 192 K N -0.885 119.513 120.400 -0.003 0.000 2.218 192 K HA -0.249 4.071 4.320 0.000 0.000 0.205 192 K C 2.288 178.887 176.600 -0.001 0.000 1.046 192 K CA 1.682 57.968 56.287 -0.002 0.000 0.933 192 K CB -0.103 32.396 32.500 -0.001 0.000 0.728 192 K HN 0.548 nan 8.250 nan 0.000 0.454 193 Q N 0.671 120.470 119.800 -0.000 0.000 1.994 193 Q HA -0.085 4.255 4.340 0.000 0.000 0.198 193 Q C 1.985 177.986 176.000 0.001 0.000 0.976 193 Q CA 1.999 57.803 55.803 0.001 0.000 0.828 193 Q CB -0.582 28.156 28.738 0.001 0.000 0.894 193 Q HN 0.099 nan 8.270 nan 0.000 0.432 194 T N 1.080 115.634 114.554 -0.000 0.000 2.737 194 T HA -0.153 4.197 4.350 0.000 0.000 0.269 194 T C 1.525 176.223 174.700 -0.003 0.000 1.040 194 T CA 1.376 63.475 62.100 -0.001 0.000 1.142 194 T CB -0.416 68.450 68.868 -0.003 0.000 0.861 194 T HN 0.273 nan 8.240 nan 0.000 0.456 195 L N 0.999 122.220 121.223 -0.005 0.000 2.201 195 L HA 0.196 4.537 4.340 0.000 0.000 0.212 195 L C 2.406 179.275 176.870 -0.001 0.000 1.105 195 L CA 1.637 56.472 54.840 -0.008 0.000 0.775 195 L CB -0.874 41.179 42.059 -0.010 0.000 0.913 195 L HN 0.185 nan 8.230 nan 0.000 0.440 196 A N -0.940 121.882 122.820 0.003 0.000 1.929 196 A HA -0.122 4.198 4.320 0.000 0.000 0.216 196 A C 1.928 179.520 177.584 0.013 0.000 1.176 196 A CA 1.454 53.497 52.037 0.009 0.000 0.628 196 A CB -0.589 18.415 19.000 0.007 0.000 0.816 196 A HN 0.479 nan 8.150 nan 0.000 0.444 197 D N 0.277 120.683 120.400 0.010 0.000 2.097 197 D HA -0.101 4.539 4.640 0.000 0.000 0.197 197 D C 1.898 178.209 176.300 0.020 0.000 0.984 197 D CA 1.013 55.021 54.000 0.013 0.000 0.826 197 D CB -0.362 40.443 40.800 0.009 0.000 0.973 197 D HN 0.485 nan 8.370 nan 0.000 0.460 198 I N 1.460 122.038 120.570 0.014 0.000 2.099 198 I HA -0.273 3.897 4.170 0.000 0.000 0.239 198 I C 2.215 178.354 176.117 0.038 0.000 1.066 198 I CA 1.359 62.667 61.300 0.014 0.000 1.324 198 I CB -0.349 37.645 38.000 -0.011 0.000 1.037 198 I HN 0.037 nan 8.210 nan 0.000 0.401 199 E N 1.087 121.308 120.200 0.034 0.000 2.209 199 E HA -0.206 4.144 4.350 0.000 0.000 0.196 199 E C 2.197 178.865 176.600 0.113 0.000 0.993 199 E CA 1.121 57.569 56.400 0.081 0.000 0.819 199 E CB -0.219 29.514 29.700 0.054 0.000 0.745 199 E HN 0.553 nan 8.360 nan 0.000 0.477 200 A N 2.339 125.198 122.820 0.065 0.000 1.835 200 A HA -0.238 4.082 4.320 0.000 0.000 0.215 200 A C 2.213 179.830 177.584 0.055 0.000 1.199 200 A CA 1.741 53.806 52.037 0.048 0.000 0.615 200 A CB -0.635 18.383 19.000 0.030 0.000 0.838 200 A HN 0.144 nan 8.150 nan 0.000 0.444 201 R N -1.483 119.052 120.500 0.058 0.000 2.103 201 R HA -0.281 4.059 4.340 0.000 0.000 0.242 201 R C 2.188 178.539 176.300 0.086 0.000 1.142 201 R CA 2.266 58.399 56.100 0.056 0.000 0.960 201 R CB -0.590 29.741 30.300 0.053 0.000 0.858 201 R HN 0.727 nan 8.270 nan 0.000 0.439 202 H N 0.203 119.273 119.070 -0.000 0.000 2.265 202 H HA -0.144 4.412 4.556 0.000 0.000 0.293 202 H C 1.782 177.109 175.328 -0.000 0.000 1.089 202 H CA 2.513 58.561 56.048 -0.001 0.000 1.244 202 H CB -0.536 29.226 29.762 -0.001 0.000 1.355 202 H HN 0.394 nan 8.280 nan 0.000 0.485 203 A N 0.461 123.250 122.820 -0.052 0.000 1.940 203 A HA -0.218 4.102 4.320 0.000 0.000 0.219 203 A C 2.122 179.648 177.584 -0.096 0.000 1.176 203 A CA 1.982 53.951 52.037 -0.113 0.000 0.631 203 A CB -0.491 18.492 19.000 -0.028 0.000 0.814 203 A HN 0.597 nan 8.150 nan 0.000 0.446 204 D N 0.194 120.564 120.400 -0.049 0.000 2.078 204 D HA -0.141 4.499 4.640 0.000 0.000 0.193 204 D C 1.901 178.170 176.300 -0.052 0.000 0.990 204 D CA 1.388 55.366 54.000 -0.035 0.000 0.827 204 D CB -0.548 40.245 40.800 -0.011 0.000 0.975 204 D HN 0.509 nan 8.370 nan 0.000 0.451 205 I N 0.316 120.853 120.570 -0.055 0.000 2.151 205 I HA -0.313 3.857 4.170 0.000 0.000 0.243 205 I C 2.380 178.438 176.117 -0.099 0.000 1.080 205 I CA 0.958 62.225 61.300 -0.054 0.000 1.339 205 I CB -0.181 37.806 38.000 -0.020 0.000 1.039 205 I HN -0.020 nan 8.210 nan 0.000 0.409 206 M N 0.738 120.216 119.600 -0.202 0.000 2.159 206 M HA -0.222 4.259 4.480 0.000 0.000 0.263 206 M C 2.164 178.395 176.300 -0.115 0.000 1.063 206 M CA 1.747 56.919 55.300 -0.213 0.000 1.110 206 M CB -0.606 31.769 32.600 -0.375 0.000 1.374 206 M HN 0.034 nan 8.290 nan 0.000 0.411 207 K N -0.693 119.650 120.400 -0.094 0.000 2.057 207 K HA -0.179 4.141 4.320 0.000 0.000 0.206 207 K C 1.897 178.476 176.600 -0.035 0.000 1.050 207 K CA 1.346 57.600 56.287 -0.054 0.000 0.935 207 K CB -0.394 32.080 32.500 -0.042 0.000 0.715 207 K HN 0.302 nan 8.250 nan 0.000 0.439 208 L N 2.199 123.402 121.223 -0.034 0.000 2.046 208 L HA -0.146 4.194 4.340 0.000 0.000 0.208 208 L C 2.175 179.037 176.870 -0.014 0.000 1.077 208 L CA 1.886 56.716 54.840 -0.016 0.000 0.747 208 L CB -0.641 41.410 42.059 -0.013 0.000 0.896 208 L HN 0.278 nan 8.230 nan 0.000 0.432 209 E N -1.500 118.683 120.200 -0.028 0.000 2.204 209 E HA -0.203 4.147 4.350 0.000 0.000 0.195 209 E C 1.708 178.296 176.600 -0.021 0.000 0.990 209 E CA 1.487 57.871 56.400 -0.026 0.000 0.821 209 E CB 0.096 29.773 29.700 -0.038 0.000 0.750 209 E HN 0.566 nan 8.360 nan 0.000 0.477 210 T N -0.444 114.097 114.554 -0.023 0.000 2.896 210 T HA -0.039 4.311 4.350 0.000 0.000 0.263 210 T C 1.966 176.669 174.700 0.004 0.000 1.050 210 T CA 0.995 63.087 62.100 -0.014 0.000 1.140 210 T CB -0.036 68.821 68.868 -0.018 0.000 0.877 210 T HN 0.049 nan 8.240 nan 0.000 0.457 211 S N 0.980 116.684 115.700 0.007 0.000 2.382 211 S HA 0.066 4.536 4.470 0.000 0.000 0.228 211 S C 1.985 176.610 174.600 0.042 0.000 1.027 211 S CA 0.714 58.927 58.200 0.021 0.000 0.991 211 S CB -0.309 62.902 63.200 0.018 0.000 0.823 211 S HN 0.400 nan 8.310 nan 0.000 0.469 212 I N 1.035 121.628 120.570 0.038 0.000 2.315 212 I HA -0.159 4.011 4.170 0.000 0.000 0.248 212 I C 2.613 178.780 176.117 0.084 0.000 1.117 212 I CA 0.936 62.274 61.300 0.063 0.000 1.404 212 I CB -0.257 37.767 38.000 0.039 0.000 1.071 212 I HN 0.217 nan 8.210 nan 0.000 0.419 213 R N 0.535 121.057 120.500 0.037 0.000 2.091 213 R HA -0.251 4.089 4.340 0.000 0.000 0.238 213 R C 2.152 178.519 176.300 0.112 0.000 1.136 213 R CA 1.873 57.988 56.100 0.026 0.000 0.959 213 R CB -0.409 29.884 30.300 -0.012 0.000 0.856 213 R HN 0.445 nan 8.270 nan 0.000 0.437 214 E N 0.859 121.109 120.200 0.084 0.000 2.023 214 E HA -0.223 4.127 4.350 0.000 0.000 0.196 214 E C 1.997 178.667 176.600 0.116 0.000 1.003 214 E CA 1.192 57.642 56.400 0.083 0.000 0.809 214 E CB -0.154 29.573 29.700 0.046 0.000 0.755 214 E HN 0.116 nan 8.360 nan 0.000 0.449 215 L N 1.335 122.639 121.223 0.135 0.000 2.043 215 L HA -0.248 4.092 4.340 0.000 0.000 0.212 215 L C 2.481 179.546 176.870 0.325 0.000 1.075 215 L CA 2.335 57.290 54.840 0.191 0.000 0.752 215 L CB -0.799 41.397 42.059 0.228 0.000 0.891 215 L HN 0.406 nan 8.230 nan 0.000 0.432 216 H N -0.577 118.604 119.070 0.185 0.000 2.293 216 H HA -0.176 4.380 4.556 0.000 0.000 0.300 216 H C 1.734 177.153 175.328 0.152 0.000 1.082 216 H CA 2.231 58.383 56.048 0.173 0.000 1.308 216 H CB -0.141 29.669 29.762 0.080 0.000 1.375 216 H HN 0.396 nan 8.280 nan 0.000 0.495 217 D N 0.225 120.810 120.400 0.308 0.000 2.133 217 D HA -0.166 4.474 4.640 0.000 0.000 0.195 217 D C 2.558 178.893 176.300 0.058 0.000 0.997 217 D CA 1.538 55.647 54.000 0.182 0.000 0.840 217 D CB -0.226 40.661 40.800 0.146 0.000 0.947 217 D HN 0.427 nan 8.370 nan 0.000 0.452 218 M N -1.014 118.608 119.600 0.037 0.000 2.132 218 M HA -0.089 4.391 4.480 0.000 0.000 0.263 218 M C 1.746 177.997 176.300 -0.082 0.000 1.065 218 M CA 0.946 56.215 55.300 -0.052 0.000 1.122 218 M CB -0.228 32.299 32.600 -0.121 0.000 1.365 218 M HN -0.011 nan 8.290 nan 0.000 0.411 219 F N 0.445 120.349 119.950 -0.076 0.000 2.134 219 F HA -0.198 4.329 4.527 0.000 0.000 0.299 219 F C 2.434 178.159 175.800 -0.125 0.000 1.097 219 F CA 1.321 59.262 58.000 -0.097 0.000 1.264 219 F CB -0.348 38.581 39.000 -0.119 0.000 1.001 219 F HN 0.093 nan 8.300 nan 0.000 0.479 220 M N -0.719 118.885 119.600 0.006 0.000 2.296 220 M HA -0.166 4.314 4.480 0.000 0.000 0.265 220 M C 1.502 177.796 176.300 -0.010 0.000 1.064 220 M CA 1.272 56.541 55.300 -0.051 0.000 1.109 220 M CB -0.986 31.536 32.600 -0.130 0.000 1.396 220 M HN 0.088 nan 8.290 nan 0.000 0.430 221 D N -0.280 120.115 120.400 -0.008 0.000 2.194 221 D HA -0.037 4.603 4.640 0.000 0.000 0.204 221 D C 2.066 178.358 176.300 -0.013 0.000 0.964 221 D CA 0.780 54.775 54.000 -0.009 0.000 0.846 221 D CB 0.176 40.968 40.800 -0.014 0.000 0.962 221 D HN 0.219 nan 8.370 nan 0.000 0.490 222 M N 0.691 120.280 119.600 -0.019 0.000 2.086 222 M HA -0.073 4.407 4.480 0.000 0.000 0.261 222 M C 2.283 178.585 176.300 0.003 0.000 1.067 222 M CA 0.768 56.056 55.300 -0.019 0.000 1.116 222 M CB -1.004 31.576 32.600 -0.033 0.000 1.348 222 M HN -0.080 nan 8.290 nan 0.000 0.407 223 A N -0.636 122.195 122.820 0.019 0.000 2.121 223 A HA -0.070 4.250 4.320 0.000 0.000 0.218 223 A C 2.110 179.698 177.584 0.008 0.000 1.154 223 A CA 1.111 53.160 52.037 0.019 0.000 0.679 223 A CB -0.468 18.547 19.000 0.024 0.000 0.795 223 A HN 0.523 nan 8.150 nan 0.000 0.458 224 M N -1.407 118.195 119.600 0.004 0.000 2.486 224 M HA 0.184 4.664 4.480 0.000 0.000 0.264 224 M C 1.859 178.160 176.300 0.001 0.000 1.125 224 M CA 0.471 55.772 55.300 0.003 0.000 1.144 224 M CB -0.097 32.505 32.600 0.003 0.000 1.353 224 M HN 0.323 nan 8.290 nan 0.000 0.466 225 L N -0.321 120.901 121.223 -0.002 0.000 1.993 225 L HA -0.105 4.235 4.340 0.000 0.000 0.206 225 L C 2.327 179.195 176.870 -0.002 0.000 1.074 225 L CA 0.846 55.684 54.840 -0.004 0.000 0.746 225 L CB -0.442 41.612 42.059 -0.009 0.000 0.896 225 L HN 0.012 nan 8.230 nan 0.000 0.435 226 V N 0.520 120.434 119.914 -0.001 0.000 2.944 226 V HA -0.263 3.857 4.120 0.000 0.000 0.265 226 V C 2.225 178.321 176.094 0.003 0.000 1.125 226 V CA 1.922 64.223 62.300 0.001 0.000 1.145 226 V CB -0.733 31.092 31.823 0.004 0.000 0.725 226 V HN 0.573 nan 8.190 nan 0.000 0.510 227 E N -0.621 119.581 120.200 0.003 0.000 2.447 227 E HA -0.039 4.311 4.350 0.000 0.000 0.195 227 E C 1.900 178.500 176.600 0.001 0.000 1.028 227 E CA 0.984 57.386 56.400 0.002 0.000 0.876 227 E CB 0.101 29.802 29.700 0.003 0.000 0.885 227 E HN 0.524 nan 8.360 nan 0.000 0.500 228 S N 0.854 116.554 115.700 0.001 0.000 2.355 228 S HA -0.068 4.402 4.470 0.000 0.000 0.216 228 S C 1.689 176.290 174.600 0.001 0.000 1.037 228 S CA 0.713 58.913 58.200 0.000 0.000 0.955 228 S CB -0.255 62.945 63.200 -0.000 0.000 0.877 228 S HN 0.294 nan 8.310 nan 0.000 0.488 229 Q N 1.147 120.947 119.800 0.001 0.000 2.576 229 Q HA -0.019 4.321 4.340 0.000 0.000 0.218 229 Q C 1.976 177.978 176.000 0.003 0.000 0.983 229 Q CA 0.834 56.639 55.803 0.002 0.000 0.920 229 Q CB -0.450 28.288 28.738 0.001 0.000 0.973 229 Q HN 0.631 nan 8.270 nan 0.000 0.528 230 G N 1.376 110.178 108.800 0.003 0.000 2.404 230 G HA2 -0.229 3.731 3.960 0.000 0.000 0.214 230 G HA3 -0.229 3.731 3.960 0.000 0.000 0.214 230 G C 1.085 175.988 174.900 0.004 0.000 1.189 230 G CA 0.282 45.384 45.100 0.004 0.000 0.789 230 G HN 0.313 nan 8.290 nan 0.000 0.533 231 E N -0.029 120.172 120.200 0.001 0.000 2.204 231 E HA 0.007 4.357 4.350 0.000 0.000 0.195 231 E C 2.350 178.953 176.600 0.006 0.000 0.990 231 E CA 0.512 56.912 56.400 0.000 0.000 0.821 231 E CB -0.139 29.558 29.700 -0.004 0.000 0.750 231 E HN 0.394 nan 8.360 nan 0.000 0.477 232 M N 0.011 119.615 119.600 0.007 0.000 2.659 232 M HA 0.038 4.518 4.480 0.000 0.000 0.243 232 M C 1.429 177.738 176.300 0.015 0.000 1.111 232 M CA 0.827 56.133 55.300 0.011 0.000 1.070 232 M CB 0.294 32.899 32.600 0.008 0.000 1.525 232 M HN 0.124 nan 8.290 nan 0.000 0.517 233 I N -1.370 119.208 120.570 0.014 0.000 4.139 233 I HA 0.001 4.171 4.170 0.000 0.000 0.335 233 I C 0.707 176.838 176.117 0.024 0.000 1.327 233 I CA 0.089 61.399 61.300 0.017 0.000 1.112 233 I CB 0.186 38.194 38.000 0.013 0.000 1.058 233 I HN 0.059 nan 8.210 nan 0.000 0.396 234 D N 1.086 121.499 120.400 0.022 0.000 2.259 234 D HA 0.029 4.669 4.640 0.000 0.000 0.216 234 D C 2.242 178.570 176.300 0.047 0.000 0.961 234 D CA 0.918 54.934 54.000 0.026 0.000 0.878 234 D CB 0.247 41.051 40.800 0.006 0.000 1.009 234 D HN 0.044 nan 8.370 nan 0.000 0.490 235 R N 0.429 120.954 120.500 0.041 0.000 2.062 235 R HA 0.090 4.431 4.340 0.000 0.000 0.229 235 R C 2.514 178.868 176.300 0.089 0.000 1.128 235 R CA 1.242 57.383 56.100 0.068 0.000 0.960 235 R CB -0.742 29.583 30.300 0.041 0.000 0.855 235 R HN 0.173 nan 8.270 nan 0.000 0.432 236 I N 1.056 121.660 120.570 0.055 0.000 2.953 236 I HA -0.166 4.004 4.170 0.000 0.000 0.271 236 I C 1.942 178.088 176.117 0.049 0.000 1.286 236 I CA 1.960 63.287 61.300 0.045 0.000 1.449 236 I CB -1.027 36.990 38.000 0.028 0.000 1.086 236 I HN 0.368 nan 8.210 nan 0.000 0.483 237 E N -1.079 119.164 120.200 0.071 0.000 2.048 237 E HA -0.166 4.184 4.350 0.000 0.000 0.193 237 E C 2.229 178.891 176.600 0.104 0.000 0.956 237 E CA 0.550 56.994 56.400 0.073 0.000 0.846 237 E CB -0.466 29.279 29.700 0.074 0.000 0.827 237 E HN 0.588 nan 8.360 nan 0.000 0.466 238 Y N 1.918 122.218 120.300 0.000 0.000 2.173 238 Y HA -0.306 4.244 4.550 0.000 0.000 0.282 238 Y C 1.632 177.532 175.900 0.000 0.000 1.192 238 Y CA 2.528 60.628 58.100 0.000 0.000 1.176 238 Y CB -0.432 38.028 38.460 0.000 0.000 0.969 238 Y HN 0.209 nan 8.280 nan 0.000 0.519 239 N N -1.339 117.402 118.700 0.068 0.000 2.409 239 N HA -0.088 4.652 4.740 0.000 0.000 0.179 239 N C 1.299 176.780 175.510 -0.048 0.000 1.032 239 N CA 0.891 53.929 53.050 -0.018 0.000 0.898 239 N CB 0.081 38.594 38.487 0.043 0.000 0.971 239 N HN 0.168 nan 8.380 nan 0.000 0.441 240 V N 0.779 120.677 119.914 -0.026 0.000 3.608 240 V HA 0.034 4.154 4.120 0.000 0.000 0.269 240 V C 0.837 176.901 176.094 -0.051 0.000 1.245 240 V CA 0.756 63.039 62.300 -0.029 0.000 1.138 240 V CB 0.088 31.907 31.823 -0.008 0.000 0.841 240 V HN 0.186 nan 8.190 nan 0.000 0.451 241 E N 0.705 120.858 120.200 -0.078 0.000 2.422 241 E HA 0.468 4.818 4.350 0.000 0.000 0.267 241 E C 0.838 177.330 176.600 -0.179 0.000 1.466 241 E CA 0.663 57.000 56.400 -0.104 0.000 1.767 241 E CB 0.614 30.260 29.700 -0.091 0.000 1.471 241 E HN 0.551 nan 8.360 nan 0.000 0.446 242 A N -0.442 122.297 122.820 -0.135 0.000 1.920 242 A HA 0.218 4.538 4.320 0.000 0.000 0.204 242 A C 1.845 179.380 177.584 -0.082 0.000 1.850 242 A CA 0.495 52.452 52.037 -0.133 0.000 1.593 242 A CB -0.853 18.029 19.000 -0.197 0.000 1.470 242 A HN 0.257 nan 8.150 nan 0.000 0.377 243 A N 0.396 123.174 122.820 -0.070 0.000 1.882 243 A HA -0.179 4.141 4.320 0.000 0.000 0.220 243 A C 2.021 179.584 177.584 -0.035 0.000 1.253 243 A CA 3.049 55.059 52.037 -0.044 0.000 0.664 243 A CB -1.250 17.730 19.000 -0.032 0.000 0.838 243 A HN 1.064 nan 8.150 nan 0.000 0.460 244 V N 0.475 120.369 119.914 -0.033 0.000 2.719 244 V HA -0.144 3.976 4.120 0.000 0.000 0.252 244 V C 2.139 178.216 176.094 -0.029 0.000 1.065 244 V CA 1.988 64.273 62.300 -0.026 0.000 1.086 244 V CB -0.837 30.974 31.823 -0.020 0.000 0.700 244 V HN 0.805 nan 8.190 nan 0.000 0.467 245 D N 0.057 120.433 120.400 -0.039 0.000 2.309 245 D HA -0.195 4.445 4.640 0.000 0.000 0.212 245 D C 1.837 178.115 176.300 -0.036 0.000 0.968 245 D CA 2.005 55.981 54.000 -0.040 0.000 0.882 245 D CB -0.066 40.700 40.800 -0.056 0.000 0.918 245 D HN 0.543 nan 8.370 nan 0.000 0.503 246 Y N 0.373 120.652 120.300 -0.036 0.000 2.230 246 Y HA 0.268 4.818 4.550 0.000 0.000 0.294 246 Y C 2.239 178.125 175.900 -0.022 0.000 1.120 246 Y CA 0.723 58.804 58.100 -0.030 0.000 1.129 246 Y CB -0.718 37.724 38.460 -0.031 0.000 1.040 246 Y HN 0.142 nan 8.280 nan 0.000 0.519 247 I N 1.472 122.030 120.570 -0.020 0.000 3.492 247 I HA 0.049 4.219 4.170 0.000 0.000 0.305 247 I C 1.669 177.777 176.117 -0.015 0.000 1.256 247 I CA 1.211 62.501 61.300 -0.016 0.000 1.244 247 I CB -0.657 37.335 38.000 -0.014 0.000 1.001 247 I HN 0.630 nan 8.210 nan 0.000 0.536 248 E N -0.441 119.749 120.200 -0.017 0.000 2.378 248 E HA 0.082 4.432 4.350 0.000 0.000 0.200 248 E C 1.980 178.571 176.600 -0.014 0.000 0.882 248 E CA 0.677 57.068 56.400 -0.015 0.000 1.061 248 E CB -0.996 28.694 29.700 -0.017 0.000 1.049 248 E HN 0.484 nan 8.360 nan 0.000 0.494 249 T N -0.049 114.495 114.554 -0.017 0.000 2.881 249 T HA 0.334 4.684 4.350 0.000 0.000 0.270 249 T C 2.002 176.695 174.700 -0.012 0.000 1.068 249 T CA 2.617 64.708 62.100 -0.015 0.000 1.131 249 T CB -0.306 68.552 68.868 -0.018 0.000 0.871 249 T HN 0.786 nan 8.240 nan 0.000 0.479 250 A N -0.165 122.647 122.820 -0.012 0.000 2.430 250 A HA 0.596 4.916 4.320 0.000 0.000 0.243 250 A C 2.351 179.929 177.584 -0.009 0.000 1.254 250 A CA 1.101 53.132 52.037 -0.010 0.000 0.914 250 A CB -0.339 18.655 19.000 -0.011 0.000 0.998 250 A HN 0.589 nan 8.150 nan 0.000 0.515 251 K N -0.297 120.097 120.400 -0.010 0.000 2.031 251 K HA 0.076 4.396 4.320 0.000 0.000 0.205 251 K C 1.867 178.463 176.600 -0.007 0.000 1.049 251 K CA 1.701 57.983 56.287 -0.008 0.000 0.939 251 K CB -1.250 31.245 32.500 -0.009 0.000 0.717 251 K HN 0.296 nan 8.250 nan 0.000 0.438 252 V N 2.311 122.221 119.914 -0.007 0.000 2.358 252 V HA -0.224 3.896 4.120 0.000 0.000 0.246 252 V C 1.914 178.005 176.094 -0.005 0.000 1.047 252 V CA 1.758 64.054 62.300 -0.006 0.000 1.035 252 V CB -0.502 31.317 31.823 -0.006 0.000 0.658 252 V HN 0.564 nan 8.190 nan 0.000 0.452 253 D N 0.880 121.277 120.400 -0.006 0.000 2.362 253 D HA -0.148 4.492 4.640 0.000 0.000 0.215 253 D C 1.984 178.282 176.300 -0.005 0.000 0.978 253 D CA 1.957 55.954 54.000 -0.005 0.000 0.921 253 D CB -0.078 40.718 40.800 -0.006 0.000 0.895 253 D HN 0.673 nan 8.370 nan 0.000 0.494 254 T N -3.588 110.963 114.554 -0.005 0.000 3.163 254 T HA 0.207 4.557 4.350 0.000 0.000 0.252 254 T C 1.656 176.353 174.700 -0.004 0.000 1.056 254 T CA 0.397 62.495 62.100 -0.004 0.000 0.947 254 T CB 0.331 69.197 68.868 -0.005 0.000 1.016 254 T HN 0.114 nan 8.240 nan 0.000 0.554 255 K N 2.304 122.702 120.400 -0.004 0.000 2.365 255 K HA 0.051 4.371 4.320 0.000 0.000 0.199 255 K C 1.798 178.396 176.600 -0.003 0.000 1.045 255 K CA 1.152 57.437 56.287 -0.003 0.000 0.962 255 K CB -0.880 31.617 32.500 -0.003 0.000 0.759 255 K HN 0.867 nan 8.250 nan 0.000 0.469 256 K N 0.561 120.959 120.400 -0.003 0.000 2.795 256 K HA 0.270 4.590 4.320 0.000 0.000 0.223 256 K C 1.320 177.919 176.600 -0.002 0.000 0.965 256 K CA 0.623 56.908 56.287 -0.003 0.000 1.092 256 K CB -0.254 32.245 32.500 -0.003 0.000 0.900 256 K HN 0.161 nan 8.250 nan 0.000 0.483 257 A N 0.359 123.177 122.820 -0.002 0.000 2.238 257 A HA 0.213 4.533 4.320 0.000 0.000 0.208 257 A C 2.033 179.615 177.584 -0.002 0.000 1.177 257 A CA 0.834 52.870 52.037 -0.002 0.000 0.804 257 A CB -0.494 18.504 19.000 -0.002 0.000 0.823 257 A HN 0.416 nan 8.150 nan 0.000 0.482 258 V N -0.369 119.543 119.914 -0.002 0.000 2.602 258 V HA 0.132 4.252 4.120 0.000 0.000 0.235 258 V C 1.273 177.366 176.094 -0.002 0.000 1.087 258 V CA 0.982 63.281 62.300 -0.002 0.000 1.117 258 V CB -0.674 31.148 31.823 -0.002 0.000 0.820 258 V HN 0.326 nan 8.190 nan 0.000 0.490 259 K N 0.000 120.399 120.400 -0.002 0.000 2.780 259 K HA 0.000 4.320 4.320 0.000 0.000 0.191 259 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 259 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 259 K HN 0.000 nan 8.250 nan 0.000 0.543