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 2j0q_1_T DATA FIRST_RESID 168 DATA SEQUENCE KHLDDDEDRK NPAYIPRKGL FFEHDLRGQT XXXXXXXXXX XXXXXXDEGR DATA SEQUENCE WEHDKFREDE QAPKSRQELI ALYGYDIRSA H 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 168 K HA 0.000 nan 4.320 nan 0.000 0.191 168 K C 0.000 176.666 176.600 0.111 0.000 0.988 168 K CA 0.000 56.325 56.287 0.064 0.000 0.838 168 K CB 0.000 32.522 32.500 0.036 0.000 1.064 169 H N 0.369 119.443 119.070 0.008 0.000 2.689 169 H HA 0.473 5.040 4.556 0.019 0.000 0.346 169 H C -1.428 173.908 175.328 0.013 0.000 1.037 169 H CA -0.581 55.472 56.048 0.009 0.000 1.234 169 H CB 0.942 30.708 29.762 0.008 0.000 1.572 169 H HN 0.359 nan 8.280 nan 0.000 0.524 170 L N 4.148 125.220 121.223 -0.251 0.000 2.315 170 L HA 0.184 4.535 4.340 0.019 0.000 0.283 170 L C 0.338 177.181 176.870 -0.045 0.000 1.089 170 L CA -0.255 54.519 54.840 -0.110 0.000 0.833 170 L CB 0.524 42.510 42.059 -0.121 0.000 1.170 170 L HN 0.684 nan 8.230 nan 0.000 0.442 171 D N 1.476 121.896 120.400 0.034 0.000 2.360 171 D HA -0.001 4.651 4.640 0.019 0.000 0.242 171 D C 0.866 177.196 176.300 0.050 0.000 1.184 171 D CA -0.135 53.900 54.000 0.059 0.000 0.930 171 D CB 1.072 41.905 40.800 0.054 0.000 1.161 171 D HN 0.518 nan 8.370 nan 0.000 0.447 172 D N -0.131 120.301 120.400 0.054 0.000 2.170 172 D HA -0.231 4.420 4.640 0.019 0.000 0.193 172 D C 1.124 177.477 176.300 0.087 0.000 1.004 172 D CA 1.726 55.762 54.000 0.059 0.000 0.860 172 D CB -0.066 40.763 40.800 0.049 0.000 0.931 172 D HN 0.570 nan 8.370 nan 0.000 0.448 173 D N -0.140 120.296 120.400 0.059 0.000 2.363 173 D HA -0.079 4.572 4.640 0.019 0.000 0.220 173 D C 1.242 177.562 176.300 0.034 0.000 0.994 173 D CA 0.618 54.632 54.000 0.024 0.000 0.890 173 D CB -0.248 40.534 40.800 -0.030 0.000 0.906 173 D HN 0.302 nan 8.370 nan 0.000 0.530 174 E N -0.245 120.028 120.200 0.122 0.000 2.372 174 E HA 0.002 4.364 4.350 0.019 0.000 0.201 174 E C 0.180 176.952 176.600 0.285 0.000 0.938 174 E CA -0.199 56.311 56.400 0.184 0.000 0.944 174 E CB 0.411 30.156 29.700 0.075 0.000 0.937 174 E HN 0.155 nan 8.360 nan 0.000 0.495 175 D N 1.270 121.774 120.400 0.174 0.000 2.346 175 D HA -0.001 4.650 4.640 0.019 0.000 0.260 175 D C 0.758 177.018 176.300 -0.067 0.000 1.252 175 D CA 0.153 54.177 54.000 0.040 0.000 0.895 175 D CB 0.608 41.407 40.800 -0.002 0.000 1.097 175 D HN 0.072 nan 8.370 nan 0.000 0.489 176 R N 2.799 123.091 120.500 -0.346 0.000 2.120 176 R HA -0.131 4.220 4.340 0.019 0.000 0.234 176 R C 1.427 177.476 176.300 -0.418 0.000 1.123 176 R CA 1.264 56.884 56.100 -0.799 0.000 0.975 176 R CB -0.091 29.847 30.300 -0.604 0.000 0.866 176 R HN 0.316 nan 8.270 nan 0.000 0.446 177 K N 1.850 122.123 120.400 -0.212 0.000 3.173 177 K HA 0.068 4.399 4.320 0.019 0.000 0.255 177 K C -0.282 176.279 176.600 -0.064 0.000 1.235 177 K CA -0.125 56.090 56.287 -0.121 0.000 1.250 177 K CB -0.543 31.904 32.500 -0.089 0.000 1.382 177 K HN 0.134 nan 8.250 nan 0.000 0.421 178 N N 0.729 119.404 118.700 -0.042 0.000 2.572 178 N HA 0.181 4.932 4.740 0.019 0.000 0.287 178 N C -2.749 172.799 175.510 0.064 0.000 1.136 178 N CA -1.628 51.431 53.050 0.016 0.000 0.900 178 N CB 2.577 41.082 38.487 0.030 0.000 1.484 178 N HN -0.039 nan 8.380 nan 0.000 0.526 179 P HA 0.009 nan 4.420 nan 0.000 0.234 179 P C 0.678 178.025 177.300 0.078 0.000 1.167 179 P CA 0.435 63.572 63.100 0.061 0.000 0.763 179 P CB 0.252 31.973 31.700 0.035 0.000 0.835 180 A N -1.152 121.716 122.820 0.079 0.000 2.259 180 A HA -0.020 4.312 4.320 0.019 0.000 0.208 180 A C 0.663 178.302 177.584 0.091 0.000 1.201 180 A CA -0.495 51.582 52.037 0.067 0.000 0.824 180 A CB -1.408 17.622 19.000 0.049 0.000 0.838 180 A HN 0.197 nan 8.150 nan 0.000 0.485 181 Y N 0.364 120.664 120.300 -0.000 0.000 2.610 181 Y HA 0.297 4.859 4.550 0.018 0.000 0.332 181 Y C -0.149 175.754 175.900 0.005 0.000 1.201 181 Y CA 0.310 58.409 58.100 -0.001 0.000 1.465 181 Y CB 0.191 38.648 38.460 -0.005 0.000 1.283 181 Y HN 0.201 nan 8.280 nan 0.000 0.563 182 I N 9.521 129.719 120.570 -0.620 0.000 2.371 182 I HA 0.268 4.450 4.170 0.019 0.000 0.282 182 I C -2.283 173.336 176.117 -0.831 0.000 1.031 182 I CA -2.249 58.746 61.300 -0.508 0.000 1.180 182 I CB 0.983 38.838 38.000 -0.242 0.000 1.336 182 I HN 0.531 nan 8.210 nan 0.000 0.467 183 P HA 0.089 nan 4.420 nan 0.000 0.263 183 P C -0.125 177.161 177.300 -0.023 0.000 1.195 183 P CA 0.090 63.070 63.100 -0.200 0.000 0.762 183 P CB 0.385 32.131 31.700 0.075 0.000 0.799 184 R N 1.825 122.233 120.500 -0.152 0.000 2.572 184 R HA 0.222 4.573 4.340 0.019 0.000 0.370 184 R C -0.011 175.977 176.300 -0.520 0.000 1.005 184 R CA -0.290 55.468 56.100 -0.571 0.000 1.146 184 R CB 0.636 30.321 30.300 -1.025 0.000 1.390 184 R HN 0.337 nan 8.270 nan 0.000 0.553 185 K N 1.411 121.706 120.400 -0.176 0.000 2.425 185 K HA 0.555 4.887 4.320 0.019 0.000 0.259 185 K C -0.429 175.987 176.600 -0.307 0.000 0.978 185 K CA -0.343 55.826 56.287 -0.196 0.000 0.883 185 K CB 2.021 34.491 32.500 -0.050 0.000 1.110 185 K HN 0.258 nan 8.250 nan 0.000 0.436 186 G N 1.082 109.563 108.800 -0.531 0.000 2.345 186 G HA2 -0.033 3.939 3.960 0.019 0.000 0.310 186 G HA3 -0.033 3.939 3.960 0.019 0.000 0.310 186 G C -0.126 174.375 174.900 -0.666 0.000 1.476 186 G CA -1.051 43.645 45.100 -0.673 0.000 0.978 186 G HN 0.444 nan 8.290 nan 0.000 0.656 187 L N 0.555 121.578 121.223 -0.334 0.000 2.465 187 L HA 0.105 4.456 4.340 0.019 0.000 0.224 187 L C 2.601 179.402 176.870 -0.114 0.000 1.145 187 L CA 1.286 56.029 54.840 -0.160 0.000 0.834 187 L CB -0.546 41.486 42.059 -0.044 0.000 0.944 187 L HN 0.622 nan 8.230 nan 0.000 0.451 188 F N -2.041 117.953 119.950 0.073 0.000 2.293 188 F HA -0.104 4.435 4.527 0.020 0.000 0.300 188 F C 1.250 177.099 175.800 0.082 0.000 1.086 188 F CA -0.086 57.951 58.000 0.061 0.000 1.375 188 F CB -0.814 38.227 39.000 0.069 0.000 1.045 188 F HN -0.131 nan 8.300 nan 0.000 0.516 189 F N 3.237 123.004 119.950 -0.305 0.000 2.652 189 F HA 0.225 4.763 4.527 0.018 0.000 0.352 189 F C 0.609 176.335 175.800 -0.124 0.000 1.259 189 F CA -0.532 57.408 58.000 -0.100 0.000 1.249 189 F CB -0.367 38.534 39.000 -0.164 0.000 1.628 189 F HN 0.051 nan 8.300 nan 0.000 0.654 190 E N 3.206 123.180 120.200 -0.376 0.000 2.296 190 E HA 0.007 4.368 4.350 0.019 0.000 0.196 190 E C -0.242 176.045 176.600 -0.522 0.000 1.143 190 E CA -0.056 56.133 56.400 -0.351 0.000 1.145 190 E CB -0.216 29.328 29.700 -0.259 0.000 1.215 190 E HN 0.515 nan 8.360 nan 0.000 0.447 191 H N 0.873 119.644 119.070 -0.499 0.000 2.463 191 H HA 0.116 4.684 4.556 0.019 0.000 0.332 191 H C -0.284 174.940 175.328 -0.173 0.000 1.127 191 H CA -0.767 55.044 56.048 -0.394 0.000 1.238 191 H CB 1.300 30.692 29.762 -0.616 0.000 1.478 191 H HN 0.081 nan 8.280 nan 0.000 0.499 192 D N 2.621 123.047 120.400 0.043 0.000 2.383 192 D HA 0.100 4.752 4.640 0.019 0.000 0.252 192 D C -0.710 175.639 176.300 0.082 0.000 1.166 192 D CA -0.157 53.873 54.000 0.049 0.000 0.879 192 D CB 0.368 41.186 40.800 0.029 0.000 1.164 192 D HN 0.237 nan 8.370 nan 0.000 0.462 193 L N 4.946 126.229 121.223 0.100 0.000 2.287 193 L HA 0.478 4.830 4.340 0.019 0.000 0.287 193 L C 1.660 178.565 176.870 0.058 0.000 1.022 193 L CA -0.503 54.398 54.840 0.101 0.000 0.814 193 L CB 1.753 43.894 42.059 0.136 0.000 1.217 193 L HN 0.348 nan 8.230 nan 0.000 0.420 194 R N 2.021 122.547 120.500 0.043 0.000 2.121 194 R HA 0.218 4.569 4.340 0.019 0.000 0.206 194 R C 0.916 177.230 176.300 0.024 0.000 1.094 194 R CA 0.299 56.416 56.100 0.028 0.000 1.055 194 R CB 0.034 30.346 30.300 0.021 0.000 0.964 194 R HN 0.758 nan 8.270 nan 0.000 0.473 195 G N 3.266 112.080 108.800 0.024 0.000 2.321 195 G HA2 -0.076 3.895 3.960 0.019 0.000 0.237 195 G HA3 -0.076 3.895 3.960 0.019 0.000 0.237 195 G C -0.085 174.826 174.900 0.019 0.000 1.282 195 G CA -0.133 44.978 45.100 0.019 0.000 0.886 195 G HN 0.195 nan 8.290 nan 0.000 0.528 196 Q N 1.107 120.916 119.800 0.014 0.000 2.563 196 Q HA 0.560 4.911 4.340 0.019 0.000 0.232 196 Q C 0.056 176.062 176.000 0.010 0.000 1.106 196 Q CA -0.278 55.532 55.803 0.012 0.000 0.913 196 Q CB 0.215 28.959 28.738 0.010 0.000 1.175 196 Q HN 0.665 nan 8.270 nan 0.000 0.540 215 E N 1.177 121.402 120.200 0.043 0.000 2.338 215 E HA 0.512 4.873 4.350 0.019 0.000 0.272 215 E C 0.306 176.956 176.600 0.082 0.000 1.029 215 E CA 1.000 57.433 56.400 0.054 0.000 0.872 215 E CB 0.836 30.559 29.700 0.038 0.000 1.015 215 E HN 0.385 nan 8.360 nan 0.000 0.417 216 G N 3.165 112.046 108.800 0.135 0.000 2.788 216 G HA2 -0.181 3.790 3.960 0.019 0.000 0.686 216 G HA3 -0.181 3.790 3.960 0.019 0.000 0.686 216 G C -0.624 174.341 174.900 0.108 0.000 1.147 216 G CA -0.427 44.750 45.100 0.128 0.000 0.755 216 G HN 0.520 nan 8.290 nan 0.000 0.634 217 R N 1.213 121.783 120.500 0.116 0.000 2.983 217 R HA 0.307 4.658 4.340 0.019 0.000 0.300 217 R C -0.112 176.325 176.300 0.229 0.000 1.367 217 R CA -0.829 55.360 56.100 0.148 0.000 1.564 217 R CB -0.251 30.093 30.300 0.074 0.000 1.314 217 R HN 0.859 nan 8.270 nan 0.000 0.622 218 W N 0.182 121.449 121.300 -0.055 0.000 6.550 218 W HA -0.282 4.389 4.660 0.019 0.000 0.429 218 W C 0.339 176.771 176.519 -0.145 0.000 1.764 218 W CA 1.702 58.992 57.345 -0.093 0.000 1.058 218 W CB -1.607 27.790 29.460 -0.105 0.000 2.943 218 W HN 0.483 nan 8.180 nan 0.000 1.385 219 E N 1.086 121.302 120.200 0.025 0.000 2.349 219 E HA 0.235 4.596 4.350 0.019 0.000 0.262 219 E C 0.422 176.976 176.600 -0.077 0.000 1.088 219 E CA -0.342 56.054 56.400 -0.006 0.000 0.899 219 E CB 0.306 30.029 29.700 0.038 0.000 1.044 219 E HN 0.402 nan 8.360 nan 0.000 0.420 220 H N 1.981 121.088 119.070 0.061 0.000 2.983 220 H HA 0.021 4.588 4.556 0.018 0.000 0.222 220 H C 0.328 175.713 175.328 0.095 0.000 1.828 220 H CA 0.521 56.604 56.048 0.059 0.000 1.309 220 H CB -0.145 29.616 29.762 -0.002 0.000 1.644 220 H HN 0.776 nan 8.280 nan 0.000 0.561 221 D N 0.412 120.892 120.400 0.135 0.000 2.120 221 D HA -0.132 4.519 4.640 0.019 0.000 0.202 221 D C 1.090 177.461 176.300 0.118 0.000 0.972 221 D CA 0.523 54.589 54.000 0.111 0.000 0.837 221 D CB 0.041 40.870 40.800 0.048 0.000 0.989 221 D HN 0.276 nan 8.370 nan 0.000 0.469 222 K N -0.373 120.088 120.400 0.101 0.000 2.551 222 K HA 0.059 4.391 4.320 0.019 0.000 0.192 222 K C 0.185 176.850 176.600 0.108 0.000 1.027 222 K CA -0.385 55.946 56.287 0.074 0.000 1.059 222 K CB -0.301 32.222 32.500 0.038 0.000 0.831 222 K HN 0.140 nan 8.250 nan 0.000 0.508 223 F N 2.123 122.100 119.950 0.045 0.000 2.456 223 F HA 0.126 4.665 4.527 0.019 0.000 0.358 223 F C 0.083 175.896 175.800 0.023 0.000 1.095 223 F CA -0.315 57.709 58.000 0.040 0.000 1.216 223 F CB 0.530 39.562 39.000 0.053 0.000 1.125 223 F HN -0.221 nan 8.300 nan 0.000 0.549 224 R N 5.626 125.674 120.500 -0.752 0.000 2.575 224 R HA 0.049 4.400 4.340 0.019 0.000 0.292 224 R C 0.556 176.402 176.300 -0.756 0.000 1.246 224 R CA -0.372 55.420 56.100 -0.514 0.000 0.973 224 R CB 1.232 31.388 30.300 -0.241 0.000 1.187 224 R HN 0.927 nan 8.270 nan 0.000 0.478 225 E N 1.601 121.420 120.200 -0.635 0.000 2.267 225 E HA -0.194 4.167 4.350 0.019 0.000 0.197 225 E C 0.264 176.746 176.600 -0.196 0.000 0.998 225 E CA 1.457 57.641 56.400 -0.359 0.000 0.830 225 E CB 0.432 30.161 29.700 0.049 0.000 0.751 225 E HN 0.433 nan 8.360 nan 0.000 0.491 226 D N 0.825 121.125 120.400 -0.167 0.000 2.221 226 D HA -0.190 4.462 4.640 0.019 0.000 0.204 226 D C 0.887 177.121 176.300 -0.111 0.000 0.982 226 D CA 1.234 55.171 54.000 -0.105 0.000 0.857 226 D CB -0.104 40.645 40.800 -0.085 0.000 0.934 226 D HN 0.584 nan 8.370 nan 0.000 0.475 227 E N 0.064 120.167 120.200 -0.163 0.000 3.157 227 E HA 0.104 4.465 4.350 0.019 0.000 0.203 227 E C 0.389 176.904 176.600 -0.141 0.000 0.982 227 E CA -0.126 56.196 56.400 -0.130 0.000 1.217 227 E CB 0.420 30.049 29.700 -0.117 0.000 1.123 227 E HN 0.010 nan 8.360 nan 0.000 0.457 228 Q N 0.209 119.921 119.800 -0.147 0.000 2.164 228 Q HA 0.317 4.669 4.340 0.019 0.000 0.226 228 Q C 0.359 176.346 176.000 -0.022 0.000 0.813 228 Q CA -0.034 55.717 55.803 -0.087 0.000 0.978 228 Q CB 1.727 30.399 28.738 -0.110 0.000 1.149 228 Q HN 0.360 nan 8.270 nan 0.000 0.489 229 A N 2.596 125.399 122.820 -0.028 0.000 2.386 229 A HA 0.500 4.831 4.320 0.019 0.000 0.248 229 A C -1.967 175.614 177.584 -0.006 0.000 1.082 229 A CA -0.796 51.237 52.037 -0.007 0.000 0.789 229 A CB -0.313 18.681 19.000 -0.011 0.000 1.025 229 A HN -0.046 nan 8.150 nan 0.000 0.490 230 P HA 0.406 nan 4.420 nan 0.000 0.269 230 P C 0.132 177.433 177.300 0.001 0.000 1.209 230 P CA -0.068 63.036 63.100 0.007 0.000 0.776 230 P CB 0.194 31.901 31.700 0.013 0.000 0.876 231 K N 1.863 122.264 120.400 0.002 0.000 2.504 231 K HA 0.109 4.440 4.320 0.019 0.000 0.278 231 K C 0.696 177.293 176.600 -0.005 0.000 1.025 231 K CA 0.233 56.515 56.287 -0.007 0.000 1.093 231 K CB -0.956 31.538 32.500 -0.011 0.000 0.873 231 K HN 0.573 nan 8.250 nan 0.000 0.483 232 S N 2.291 117.984 115.700 -0.012 0.000 2.563 232 S HA -0.024 4.458 4.470 0.019 0.000 0.294 232 S C 1.553 176.151 174.600 -0.003 0.000 1.279 232 S CA -0.253 57.943 58.200 -0.008 0.000 1.069 232 S CB 0.384 63.577 63.200 -0.013 0.000 0.828 232 S HN 0.705 nan 8.310 nan 0.000 0.497 233 R N 2.922 123.426 120.500 0.007 0.000 2.159 233 R HA -0.189 4.163 4.340 0.019 0.000 0.249 233 R C 2.143 178.449 176.300 0.011 0.000 1.136 233 R CA 2.388 58.497 56.100 0.016 0.000 0.951 233 R CB -0.919 29.394 30.300 0.021 0.000 0.876 233 R HN 0.806 nan 8.270 nan 0.000 0.440 234 Q N 0.050 119.852 119.800 0.004 0.000 2.029 234 Q HA -0.207 4.144 4.340 0.019 0.000 0.209 234 Q C 1.992 177.981 176.000 -0.018 0.000 0.999 234 Q CA 1.433 57.235 55.803 -0.002 0.000 0.857 234 Q CB -0.378 28.357 28.738 -0.005 0.000 0.926 234 Q HN 0.341 nan 8.270 nan 0.000 0.415 235 E N 0.553 120.736 120.200 -0.029 0.000 2.070 235 E HA -0.176 4.185 4.350 0.019 0.000 0.197 235 E C 2.154 178.703 176.600 -0.085 0.000 1.004 235 E CA 0.751 57.118 56.400 -0.055 0.000 0.805 235 E CB -0.277 29.390 29.700 -0.054 0.000 0.744 235 E HN 0.175 nan 8.360 nan 0.000 0.451 236 L N 0.836 122.025 121.223 -0.057 0.000 2.012 236 L HA -0.162 4.189 4.340 0.019 0.000 0.210 236 L C 2.407 179.248 176.870 -0.049 0.000 1.073 236 L CA 1.404 56.213 54.840 -0.051 0.000 0.748 236 L CB -0.413 41.665 42.059 0.032 0.000 0.891 236 L HN 0.146 nan 8.230 nan 0.000 0.431 237 I N -1.089 119.478 120.570 -0.005 0.000 2.454 237 I HA -0.280 3.902 4.170 0.019 0.000 0.254 237 I C 2.507 178.622 176.117 -0.003 0.000 1.156 237 I CA 0.849 62.166 61.300 0.027 0.000 1.433 237 I CB -0.632 37.402 38.000 0.057 0.000 1.082 237 I HN 0.319 nan 8.210 nan 0.000 0.432 238 A N 1.833 124.625 122.820 -0.046 0.000 1.865 238 A HA -0.182 4.149 4.320 0.019 0.000 0.217 238 A C 2.195 179.720 177.584 -0.097 0.000 1.191 238 A CA 1.954 53.955 52.037 -0.059 0.000 0.623 238 A CB -0.849 18.108 19.000 -0.071 0.000 0.826 238 A HN 0.586 nan 8.150 nan 0.000 0.444 239 L N -5.336 115.758 121.223 -0.215 0.000 2.628 239 L HA 0.367 4.718 4.340 0.019 0.000 0.229 239 L C 1.431 178.084 176.870 -0.361 0.000 1.137 239 L CA 0.475 55.121 54.840 -0.324 0.000 0.909 239 L CB -0.135 41.637 42.059 -0.479 0.000 1.137 239 L HN 0.375 nan 8.230 nan 0.000 0.470 240 Y N 0.387 120.635 120.300 -0.087 0.000 2.467 240 Y HA 0.404 4.955 4.550 0.002 0.000 0.259 240 Y C 1.594 177.445 175.900 -0.082 0.000 1.084 240 Y CA -0.403 57.602 58.100 -0.159 0.000 1.275 240 Y CB 1.073 39.328 38.460 -0.341 0.000 1.208 240 Y HN 0.231 nan 8.280 nan 0.000 0.511 241 G N 0.889 109.815 108.800 0.210 0.000 3.288 241 G HA2 0.457 4.428 3.960 0.019 0.000 0.337 241 G HA3 0.457 4.428 3.960 0.019 0.000 0.337 241 G C -1.183 173.890 174.900 0.289 0.000 1.142 241 G CA -0.042 45.151 45.100 0.154 0.000 1.304 241 G HN 0.305 nan 8.290 nan 0.000 0.475 242 Y N -1.895 118.480 120.300 0.125 0.000 2.818 242 Y HA 0.534 5.094 4.550 0.018 0.000 0.341 242 Y C -1.283 174.684 175.900 0.111 0.000 1.283 242 Y CA -1.830 56.322 58.100 0.088 0.000 1.075 242 Y CB 0.757 39.253 38.460 0.060 0.000 1.370 242 Y HN 0.108 nan 8.280 nan 0.000 0.448 243 D N 1.191 121.723 120.400 0.221 0.000 2.342 243 D HA 0.336 4.987 4.640 0.019 0.000 0.260 243 D C 1.253 177.610 176.300 0.094 0.000 1.278 243 D CA 0.875 54.944 54.000 0.115 0.000 0.910 243 D CB 1.104 41.977 40.800 0.122 0.000 1.079 243 D HN 0.844 nan 8.370 nan 0.000 0.496 244 I N 3.975 124.481 120.570 -0.105 0.000 2.423 244 I HA -0.234 3.947 4.170 0.019 0.000 0.254 244 I C 2.114 178.248 176.117 0.029 0.000 1.151 244 I CA 1.598 62.820 61.300 -0.130 0.000 1.421 244 I CB -0.852 36.986 38.000 -0.271 0.000 1.079 244 I HN 0.458 nan 8.210 nan 0.000 0.431 245 R N 1.016 121.536 120.500 0.033 0.000 2.323 245 R HA 0.102 4.454 4.340 0.019 0.000 0.198 245 R C 1.208 177.536 176.300 0.047 0.000 0.988 245 R CA 0.912 57.028 56.100 0.028 0.000 1.041 245 R CB -0.236 30.074 30.300 0.016 0.000 0.926 245 R HN 0.600 nan 8.270 nan 0.000 0.476 246 S N 0.590 116.349 115.700 0.098 0.000 2.738 246 S HA 0.606 5.088 4.470 0.019 0.000 0.227 246 S C -0.215 174.450 174.600 0.108 0.000 1.311 246 S CA 0.064 58.321 58.200 0.094 0.000 1.249 246 S CB 0.605 63.870 63.200 0.108 0.000 1.030 246 S HN 0.457 nan 8.310 nan 0.000 0.512 247 A N 1.374 124.257 122.820 0.106 0.000 2.480 247 A HA 0.585 4.916 4.320 0.019 0.000 0.279 247 A C -1.078 176.646 177.584 0.233 0.000 1.013 247 A CA -0.720 51.404 52.037 0.144 0.000 0.544 247 A CB 0.290 19.379 19.000 0.147 0.000 1.576 247 A HN 0.839 nan 8.150 nan 0.000 0.719 248 H N 0.000 119.092 119.070 0.037 0.000 0.000 248 H HA 0.000 4.567 4.556 0.018 0.000 0.000 248 H CA 0.000 56.063 56.048 0.025 0.000 0.000 248 H CB 0.000 29.767 29.762 0.008 0.000 0.000 248 H HN 0.000 nan 8.280 nan 0.000 0.000