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 3d2s_1_C DATA FIRST_RESID 179 DATA SEQUENCE TDRLEVCREY QRGNCNRGEN DCRFAHPADS TMIDTNDNTV TVCMDYIKGR DATA SEQUENCE CSREKCKYFH PPAHLQA 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 179 T HA 0.000 nan 4.350 nan 0.000 0.228 179 T C 0.000 174.712 174.700 0.019 0.000 1.109 179 T CA 0.000 62.109 62.100 0.014 0.000 1.349 179 T CB 0.000 68.875 68.868 0.012 0.000 0.612 180 D N 1.180 121.585 120.400 0.007 0.000 2.325 180 D HA 0.149 4.794 4.640 0.008 0.000 0.225 180 D C 0.509 176.805 176.300 -0.007 0.000 1.096 180 D CA -0.331 53.666 54.000 -0.004 0.000 0.844 180 D CB 0.244 41.025 40.800 -0.033 0.000 0.925 180 D HN 0.484 nan 8.370 nan 0.000 0.513 181 R N 0.002 120.511 120.500 0.015 0.000 2.673 181 R HA 0.642 4.987 4.340 0.008 0.000 0.281 181 R C -0.912 175.416 176.300 0.046 0.000 0.991 181 R CA -0.775 55.336 56.100 0.019 0.000 0.896 181 R CB 2.273 32.572 30.300 -0.001 0.000 1.201 181 R HN -0.009 nan 8.270 nan 0.000 0.457 182 L N 0.996 122.249 121.223 0.051 0.000 2.388 182 L HA 0.420 4.765 4.340 0.008 0.000 0.264 182 L C -0.061 176.821 176.870 0.020 0.000 0.998 182 L CA -0.875 54.001 54.840 0.061 0.000 0.817 182 L CB 2.584 44.710 42.059 0.113 0.000 1.338 182 L HN 0.587 nan 8.230 nan 0.000 0.414 183 E N 1.290 121.535 120.200 0.075 0.000 2.338 183 E HA 0.292 4.647 4.350 0.008 0.000 0.272 183 E C -1.069 175.550 176.600 0.032 0.000 1.029 183 E CA -0.574 55.855 56.400 0.049 0.000 0.872 183 E CB 1.368 31.131 29.700 0.105 0.000 1.015 183 E HN 0.291 nan 8.360 nan 0.000 0.417 184 V N 4.754 124.624 119.914 -0.073 0.000 2.649 184 V HA -0.020 4.105 4.120 0.008 0.000 0.292 184 V C 0.363 176.394 176.094 -0.106 0.000 1.055 184 V CA -0.833 61.416 62.300 -0.085 0.000 1.023 184 V CB 1.119 32.888 31.823 -0.090 0.000 0.992 184 V HN 0.884 nan 8.190 nan 0.000 0.480 185 C N 6.537 125.843 119.300 0.010 0.000 2.657 185 C HA 0.167 4.632 4.460 0.008 0.000 0.404 185 C C 2.021 176.984 174.990 -0.045 0.000 1.369 185 C CA -0.347 58.683 59.018 0.021 0.000 1.665 185 C CB -1.133 26.704 27.740 0.161 0.000 2.453 185 C HN 0.986 nan 8.230 nan 0.000 0.599 186 R N 2.366 122.780 120.500 -0.144 0.000 2.081 186 R HA -0.081 4.264 4.340 0.008 0.000 0.235 186 R C 1.935 178.209 176.300 -0.044 0.000 1.131 186 R CA 1.501 57.542 56.100 -0.098 0.000 0.960 186 R CB 0.006 30.229 30.300 -0.128 0.000 0.856 186 R HN 0.752 nan 8.270 nan 0.000 0.436 187 E N 0.163 120.361 120.200 -0.003 0.000 2.150 187 E HA -0.208 4.147 4.350 0.008 0.000 0.193 187 E C 1.711 178.318 176.600 0.012 0.000 0.985 187 E CA 1.000 57.411 56.400 0.018 0.000 0.814 187 E CB -0.319 29.420 29.700 0.065 0.000 0.752 187 E HN 0.418 nan 8.360 nan 0.000 0.466 188 Y N 2.116 122.318 120.300 -0.163 0.000 2.145 188 Y HA -0.221 4.342 4.550 0.020 0.000 0.286 188 Y C 2.263 178.054 175.900 -0.181 0.000 1.145 188 Y CA 1.984 59.916 58.100 -0.280 0.000 1.148 188 Y CB -0.231 37.797 38.460 -0.721 0.000 0.981 188 Y HN 0.004 nan 8.280 nan 0.000 0.507 189 Q N 0.137 119.848 119.800 -0.149 0.000 2.181 189 Q HA -0.200 4.145 4.340 0.008 0.000 0.205 189 Q C 1.455 177.342 176.000 -0.188 0.000 0.980 189 Q CA 1.852 57.534 55.803 -0.202 0.000 0.862 189 Q CB -0.181 28.504 28.738 -0.089 0.000 0.905 189 Q HN 0.633 nan 8.270 nan 0.000 0.429 190 R N -1.148 119.272 120.500 -0.133 0.000 2.552 190 R HA 0.310 4.655 4.340 0.008 0.000 0.314 190 R C 0.529 176.769 176.300 -0.099 0.000 1.041 190 R CA 0.433 56.471 56.100 -0.103 0.000 1.076 190 R CB 0.174 30.434 30.300 -0.066 0.000 1.290 190 R HN 0.090 nan 8.270 nan 0.000 0.563 191 G N 1.569 110.282 108.800 -0.145 0.000 2.198 191 G HA2 -0.267 3.698 3.960 0.008 0.000 0.257 191 G HA3 -0.267 3.698 3.960 0.008 0.000 0.257 191 G C -0.115 174.759 174.900 -0.043 0.000 1.042 191 G CA 0.240 45.269 45.100 -0.119 0.000 0.791 191 G HN 0.468 nan 8.290 nan 0.000 0.502 192 N N -0.941 117.749 118.700 -0.016 0.000 2.307 192 N HA 0.103 4.848 4.740 0.008 0.000 0.248 192 N C 0.109 175.655 175.510 0.059 0.000 1.322 192 N CA 0.099 53.160 53.050 0.017 0.000 0.861 192 N CB 0.253 38.742 38.487 0.004 0.000 1.303 192 N HN 0.359 nan 8.380 nan 0.000 0.498 193 C N 1.118 120.478 119.300 0.100 0.000 2.218 193 C HA 0.296 4.761 4.460 0.008 0.000 0.353 193 C C 1.817 176.897 174.990 0.150 0.000 1.070 193 C CA -0.398 58.718 59.018 0.163 0.000 1.497 193 C CB -2.066 25.838 27.740 0.273 0.000 1.951 193 C HN 0.399 nan 8.230 nan 0.000 0.493 194 N N 2.117 120.881 118.700 0.107 0.000 2.309 194 N HA -0.064 4.681 4.740 0.008 0.000 0.182 194 N C 1.928 177.485 175.510 0.079 0.000 1.018 194 N CA 0.796 53.895 53.050 0.081 0.000 0.876 194 N CB 0.052 38.574 38.487 0.058 0.000 0.972 194 N HN 0.697 nan 8.380 nan 0.000 0.434 195 R N 0.223 120.778 120.500 0.092 0.000 2.115 195 R HA 0.026 4.371 4.340 0.008 0.000 0.230 195 R C 0.897 177.229 176.300 0.053 0.000 1.111 195 R CA 0.668 56.806 56.100 0.063 0.000 0.976 195 R CB -0.179 30.159 30.300 0.063 0.000 0.870 195 R HN 0.215 nan 8.270 nan 0.000 0.445 196 G N 0.425 109.292 108.800 0.113 0.000 2.733 196 G HA2 -0.295 3.670 3.960 0.008 0.000 0.686 196 G HA3 -0.295 3.670 3.960 0.008 0.000 0.686 196 G C 0.198 175.072 174.900 -0.043 0.000 1.373 196 G CA 0.007 45.165 45.100 0.097 0.000 0.838 196 G HN 0.347 nan 8.290 nan 0.000 0.588 197 E N 0.025 120.120 120.200 -0.174 0.000 2.097 197 E HA -0.222 4.133 4.350 0.008 0.000 0.196 197 E C 2.213 178.690 176.600 -0.206 0.000 1.000 197 E CA 1.502 57.595 56.400 -0.511 0.000 0.804 197 E CB -0.183 29.302 29.700 -0.359 0.000 0.740 197 E HN 0.529 nan 8.360 nan 0.000 0.454 198 N N 0.263 118.871 118.700 -0.153 0.000 2.149 198 N HA -0.141 4.604 4.740 0.008 0.000 0.188 198 N C 0.733 175.907 175.510 -0.560 0.000 1.019 198 N CA 1.386 54.275 53.050 -0.269 0.000 0.857 198 N CB -0.025 38.368 38.487 -0.158 0.000 0.997 198 N HN 0.256 nan 8.380 nan 0.000 0.426 199 D N -0.317 119.901 120.400 -0.304 0.000 2.363 199 D HA 0.054 4.699 4.640 0.008 0.000 0.214 199 D C -0.021 176.191 176.300 -0.147 0.000 1.093 199 D CA -0.059 53.794 54.000 -0.246 0.000 0.837 199 D CB 0.202 40.928 40.800 -0.124 0.000 0.948 199 D HN 0.109 nan 8.370 nan 0.000 0.507 200 C N 2.070 121.314 119.300 -0.093 0.000 2.350 200 C HA 0.304 4.769 4.460 0.008 0.000 0.348 200 C C 1.911 176.942 174.990 0.067 0.000 1.260 200 C CA -0.703 58.332 59.018 0.028 0.000 1.966 200 C CB 0.396 28.203 27.740 0.111 0.000 2.380 200 C HN 0.351 nan 8.230 nan 0.000 0.535 201 R N 2.539 122.962 120.500 -0.129 0.000 2.313 201 R HA 0.168 4.513 4.340 0.008 0.000 0.199 201 R C -0.727 175.292 176.300 -0.469 0.000 0.958 201 R CA 0.455 56.369 56.100 -0.310 0.000 1.047 201 R CB -0.108 29.883 30.300 -0.514 0.000 0.955 201 R HN 0.528 nan 8.270 nan 0.000 0.481 202 F N 0.646 120.660 119.950 0.107 0.000 2.594 202 F HA 0.585 5.124 4.527 0.021 0.000 0.335 202 F C 0.404 176.250 175.800 0.077 0.000 1.058 202 F CA -1.712 56.332 58.000 0.074 0.000 0.981 202 F CB 0.988 40.030 39.000 0.071 0.000 1.289 202 F HN -0.080 nan 8.300 nan 0.000 0.490 203 A N 0.019 122.947 122.820 0.179 0.000 2.440 203 A HA 0.249 4.574 4.320 0.008 0.000 0.251 203 A C -0.606 176.926 177.584 -0.087 0.000 1.089 203 A CA -0.157 51.809 52.037 -0.119 0.000 0.779 203 A CB -0.397 18.238 19.000 -0.608 0.000 1.022 203 A HN 0.852 nan 8.150 nan 0.000 0.492 204 H N 3.541 122.372 119.070 -0.398 0.000 2.439 204 H HA 0.235 4.793 4.556 0.003 0.000 0.239 204 H C -2.314 172.766 175.328 -0.414 0.000 1.432 204 H CA -1.695 53.856 56.048 -0.827 0.000 1.373 204 H CB 0.547 29.738 29.762 -0.952 0.000 1.463 204 H HN 0.584 nan 8.280 nan 0.000 0.530 205 P HA 0.134 nan 4.420 nan 0.000 0.276 205 P C 0.027 177.436 177.300 0.181 0.000 1.244 205 P CA -0.503 62.588 63.100 -0.015 0.000 0.801 205 P CB 1.183 32.770 31.700 -0.189 0.000 1.006 206 A N 1.715 124.646 122.820 0.185 0.000 2.483 206 A HA 0.023 4.348 4.320 0.008 0.000 0.238 206 A C 1.084 178.735 177.584 0.112 0.000 1.070 206 A CA 0.086 52.209 52.037 0.143 0.000 0.770 206 A CB -0.478 18.571 19.000 0.082 0.000 1.008 206 A HN 0.512 nan 8.150 nan 0.000 0.497 207 D N 0.924 121.377 120.400 0.089 0.000 2.263 207 D HA -0.119 4.526 4.640 0.008 0.000 0.208 207 D C 2.161 178.480 176.300 0.031 0.000 0.971 207 D CA 1.874 55.902 54.000 0.047 0.000 0.867 207 D CB -0.148 40.662 40.800 0.018 0.000 0.929 207 D HN 0.648 nan 8.370 nan 0.000 0.492 208 S N -0.821 114.897 115.700 0.030 0.000 2.489 208 S HA -0.030 4.445 4.470 0.008 0.000 0.228 208 S C 1.056 175.673 174.600 0.028 0.000 0.995 208 S CA 0.131 58.343 58.200 0.019 0.000 0.934 208 S CB -0.358 62.846 63.200 0.007 0.000 0.771 208 S HN -0.018 nan 8.310 nan 0.000 0.522 209 T N 3.761 118.343 114.554 0.046 0.000 2.814 209 T HA 0.278 4.633 4.350 0.008 0.000 0.297 209 T C -0.125 174.609 174.700 0.057 0.000 0.956 209 T CA -0.271 61.871 62.100 0.069 0.000 1.123 209 T CB 0.697 69.627 68.868 0.102 0.000 0.902 209 T HN 0.332 nan 8.240 nan 0.000 0.528 210 M N 4.558 124.198 119.600 0.068 0.000 2.188 210 M HA 0.299 4.784 4.480 0.008 0.000 0.354 210 M C -0.832 175.487 176.300 0.032 0.000 1.342 210 M CA -0.131 55.197 55.300 0.047 0.000 1.117 210 M CB 0.008 32.642 32.600 0.056 0.000 1.670 210 M HN 0.557 nan 8.290 nan 0.000 0.466 211 I N 4.658 125.233 120.570 0.009 0.000 2.315 211 I HA 0.084 4.259 4.170 0.008 0.000 0.291 211 I C 0.269 176.381 176.117 -0.009 0.000 1.006 211 I CA -0.517 60.777 61.300 -0.010 0.000 1.265 211 I CB 0.975 38.962 38.000 -0.022 0.000 1.387 211 I HN 0.577 nan 8.210 nan 0.000 0.475 212 D N 5.431 125.824 120.400 -0.012 0.000 2.356 212 D HA -0.066 4.579 4.640 0.008 0.000 0.272 212 D C 1.415 177.703 176.300 -0.020 0.000 1.337 212 D CA 0.150 54.142 54.000 -0.013 0.000 0.970 212 D CB 0.952 41.742 40.800 -0.016 0.000 1.092 212 D HN 0.709 nan 8.370 nan 0.000 0.516 213 T N 1.173 115.716 114.554 -0.018 0.000 3.035 213 T HA -0.093 4.262 4.350 0.008 0.000 0.268 213 T C 1.298 175.984 174.700 -0.024 0.000 1.109 213 T CA 0.395 62.481 62.100 -0.023 0.000 1.119 213 T CB 0.070 68.926 68.868 -0.019 0.000 0.900 213 T HN 0.224 nan 8.240 nan 0.000 0.503 214 N N 2.736 121.424 118.700 -0.020 0.000 2.171 214 N HA -0.051 4.694 4.740 0.008 0.000 0.184 214 N C 1.218 176.715 175.510 -0.022 0.000 1.021 214 N CA 1.684 54.723 53.050 -0.019 0.000 0.854 214 N CB -0.222 38.257 38.487 -0.014 0.000 0.994 214 N HN 0.787 nan 8.380 nan 0.000 0.426 215 D N -1.421 118.964 120.400 -0.024 0.000 2.479 215 D HA 0.073 4.718 4.640 0.008 0.000 0.218 215 D C -0.279 175.997 176.300 -0.040 0.000 1.177 215 D CA -0.497 53.486 54.000 -0.028 0.000 0.830 215 D CB -0.668 40.121 40.800 -0.019 0.000 1.014 215 D HN -0.115 nan 8.370 nan 0.000 0.503 216 N N 0.432 119.105 118.700 -0.044 0.000 2.738 216 N HA -0.174 4.571 4.740 0.008 0.000 0.249 216 N C -1.045 174.429 175.510 -0.059 0.000 1.047 216 N CA 1.310 54.325 53.050 -0.058 0.000 0.707 216 N CB -1.463 36.976 38.487 -0.080 0.000 0.937 216 N HN 0.589 nan 8.380 nan 0.000 0.545 217 T N -3.373 111.154 114.554 -0.045 0.000 2.932 217 T HA 0.776 5.130 4.350 0.008 0.000 0.289 217 T C 0.333 175.003 174.700 -0.051 0.000 1.039 217 T CA -0.315 61.758 62.100 -0.044 0.000 1.024 217 T CB 2.160 71.013 68.868 -0.024 0.000 1.090 217 T HN 0.526 nan 8.240 nan 0.000 0.496 218 V N -1.249 118.624 119.914 -0.067 0.000 2.815 218 V HA 0.733 4.858 4.120 0.008 0.000 0.314 218 V C 0.050 176.138 176.094 -0.009 0.000 1.064 218 V CA -0.912 61.357 62.300 -0.051 0.000 0.952 218 V CB 1.347 33.096 31.823 -0.123 0.000 1.020 218 V HN 1.023 nan 8.190 nan 0.000 0.439 219 T N 3.051 117.598 114.554 -0.012 0.000 2.834 219 T HA 0.412 4.767 4.350 0.008 0.000 0.298 219 T C 0.094 174.804 174.700 0.017 0.000 0.966 219 T CA -0.004 62.034 62.100 -0.104 0.000 1.141 219 T CB 0.922 69.558 68.868 -0.387 0.000 0.905 219 T HN 0.662 nan 8.240 nan 0.000 0.535 220 V N 3.054 122.988 119.914 0.033 0.000 2.649 220 V HA 0.125 4.250 4.120 0.008 0.000 0.292 220 V C 0.879 177.039 176.094 0.111 0.000 1.055 220 V CA -0.901 61.486 62.300 0.146 0.000 1.023 220 V CB 1.247 33.148 31.823 0.129 0.000 0.992 220 V HN 1.086 nan 8.190 nan 0.000 0.480 221 C N 7.503 126.951 119.300 0.247 0.000 2.520 221 C HA 0.188 4.653 4.460 0.008 0.000 0.369 221 C C 1.743 176.846 174.990 0.188 0.000 1.244 221 C CA -0.620 58.588 59.018 0.318 0.000 1.677 221 C CB -0.948 27.047 27.740 0.425 0.000 2.324 221 C HN 0.878 nan 8.230 nan 0.000 0.557 222 M N 2.994 122.679 119.600 0.142 0.000 2.254 222 M HA -0.030 4.455 4.480 0.008 0.000 0.265 222 M C 1.735 178.071 176.300 0.060 0.000 1.066 222 M CA 1.454 56.801 55.300 0.078 0.000 1.123 222 M CB -1.017 31.615 32.600 0.054 0.000 1.388 222 M HN 0.660 nan 8.290 nan 0.000 0.425 223 D N -0.328 120.124 120.400 0.087 0.000 2.104 223 D HA -0.215 4.430 4.640 0.008 0.000 0.194 223 D C 1.912 178.207 176.300 -0.007 0.000 0.994 223 D CA 1.327 55.355 54.000 0.047 0.000 0.830 223 D CB -0.500 40.346 40.800 0.076 0.000 0.959 223 D HN 0.407 nan 8.370 nan 0.000 0.452 224 Y N 1.404 121.610 120.300 -0.157 0.000 2.224 224 Y HA -0.184 4.364 4.550 -0.003 0.000 0.289 224 Y C 2.126 177.901 175.900 -0.208 0.000 1.146 224 Y CA 0.960 58.867 58.100 -0.321 0.000 1.182 224 Y CB -0.154 37.879 38.460 -0.711 0.000 0.983 224 Y HN -0.118 nan 8.280 nan 0.000 0.524 225 I N 0.443 120.951 120.570 -0.102 0.000 2.315 225 I HA -0.298 3.877 4.170 0.008 0.000 0.251 225 I C 1.605 177.615 176.117 -0.179 0.000 1.125 225 I CA 1.590 62.812 61.300 -0.130 0.000 1.392 225 I CB -1.047 36.933 38.000 -0.033 0.000 1.065 225 I HN 0.231 nan 8.210 nan 0.000 0.424 226 K N 0.365 120.673 120.400 -0.154 0.000 2.387 226 K HA 0.273 4.598 4.320 0.008 0.000 0.198 226 K C 1.158 177.657 176.600 -0.170 0.000 1.022 226 K CA 0.559 56.767 56.287 -0.133 0.000 1.128 226 K CB 0.078 32.533 32.500 -0.075 0.000 0.853 226 K HN 0.376 nan 8.250 nan 0.000 0.523 227 G N 2.466 111.100 108.800 -0.278 0.000 2.176 227 G HA2 -0.299 3.665 3.960 0.008 0.000 0.252 227 G HA3 -0.299 3.665 3.960 0.008 0.000 0.252 227 G C 0.345 175.153 174.900 -0.154 0.000 1.024 227 G CA 0.103 45.039 45.100 -0.274 0.000 0.755 227 G HN 0.350 nan 8.290 nan 0.000 0.507 228 R N -1.057 119.376 120.500 -0.113 0.000 2.662 228 R HA 0.262 4.607 4.340 0.008 0.000 0.396 228 R C 0.247 176.544 176.300 -0.004 0.000 1.096 228 R CA -0.023 56.049 56.100 -0.046 0.000 1.081 228 R CB 0.398 30.678 30.300 -0.033 0.000 1.382 228 R HN 0.363 nan 8.270 nan 0.000 0.580 229 C N 2.210 121.517 119.300 0.011 0.000 2.225 229 C HA 0.274 4.739 4.460 0.008 0.000 0.328 229 C C 1.641 176.690 174.990 0.097 0.000 1.187 229 C CA -0.274 58.792 59.018 0.080 0.000 1.665 229 C CB -0.091 27.730 27.740 0.135 0.000 2.253 229 C HN 0.577 nan 8.230 nan 0.000 0.497 230 S N 4.402 120.145 115.700 0.072 0.000 2.554 230 S HA 0.238 4.713 4.470 0.008 0.000 0.226 230 S C 0.408 175.043 174.600 0.058 0.000 0.980 230 S CA -0.406 57.830 58.200 0.061 0.000 0.939 230 S CB -0.195 63.025 63.200 0.035 0.000 0.832 230 S HN 0.843 nan 8.310 nan 0.000 0.486 231 R N 1.906 122.446 120.500 0.067 0.000 2.570 231 R HA 0.166 4.511 4.340 0.008 0.000 0.277 231 R C 1.274 177.592 176.300 0.030 0.000 1.039 231 R CA 0.092 56.214 56.100 0.037 0.000 1.065 231 R CB 0.458 30.770 30.300 0.020 0.000 0.964 231 R HN 0.464 nan 8.270 nan 0.000 0.428 232 E N 1.981 122.187 120.200 0.009 0.000 2.107 232 E HA -0.128 4.227 4.350 0.008 0.000 0.191 232 E C -0.197 176.393 176.600 -0.016 0.000 0.982 232 E CA 1.126 57.528 56.400 0.003 0.000 0.809 232 E CB 0.430 30.130 29.700 -0.000 0.000 0.756 232 E HN 0.198 nan 8.360 nan 0.000 0.459 233 K N 1.038 121.419 120.400 -0.031 0.000 2.701 233 K HA 0.179 4.504 4.320 0.008 0.000 0.212 233 K C -1.258 175.292 176.600 -0.083 0.000 1.035 233 K CA -0.388 55.866 56.287 -0.056 0.000 1.048 233 K CB 0.737 33.211 32.500 -0.044 0.000 1.234 233 K HN 0.081 nan 8.250 nan 0.000 0.540 234 C N 2.114 121.344 119.300 -0.117 0.000 2.605 234 C HA 0.217 4.682 4.460 0.008 0.000 0.404 234 C C 1.622 176.501 174.990 -0.184 0.000 1.284 234 C CA -0.065 58.864 59.018 -0.148 0.000 2.199 234 C CB -0.055 27.602 27.740 -0.138 0.000 2.647 234 C HN 0.751 nan 8.230 nan 0.000 0.604 235 K N 2.413 122.647 120.400 -0.278 0.000 2.365 235 K HA 0.056 4.381 4.320 0.008 0.000 0.197 235 K C -0.393 176.178 176.600 -0.048 0.000 1.042 235 K CA 0.958 57.098 56.287 -0.245 0.000 0.987 235 K CB 0.094 32.352 32.500 -0.403 0.000 0.779 235 K HN 0.623 nan 8.250 nan 0.000 0.484 236 Y N -0.609 119.707 120.300 0.026 0.000 2.568 236 Y HA 0.283 4.840 4.550 0.012 0.000 0.327 236 Y C -0.050 175.908 175.900 0.098 0.000 1.163 236 Y CA -2.701 55.450 58.100 0.085 0.000 1.219 236 Y CB 0.168 38.698 38.460 0.116 0.000 1.308 236 Y HN -0.192 nan 8.280 nan 0.000 0.503 237 F N 1.721 121.777 119.950 0.177 0.000 2.427 237 F HA 0.285 4.793 4.527 -0.033 0.000 0.352 237 F C -0.019 175.860 175.800 0.131 0.000 1.100 237 F CA -0.670 57.367 58.000 0.062 0.000 1.191 237 F CB 0.225 39.254 39.000 0.048 0.000 1.128 237 F HN 0.423 nan 8.300 nan 0.000 0.533 238 H N 6.885 125.463 119.070 -0.820 0.000 2.818 238 H HA 0.243 4.801 4.556 0.003 0.000 0.269 238 H C -2.176 172.351 175.328 -1.335 0.000 1.277 238 H CA -2.184 53.169 56.048 -1.157 0.000 1.290 238 H CB 0.242 29.121 29.762 -1.471 0.000 1.479 238 H HN 0.364 nan 8.280 nan 0.000 0.507 239 P HA 0.070 nan 4.420 nan 0.000 0.276 239 P C -2.478 174.689 177.300 -0.222 0.000 1.230 239 P CA -1.591 61.102 63.100 -0.680 0.000 0.776 239 P CB 0.636 32.230 31.700 -0.175 0.000 0.888 240 P HA 0.003 nan 4.420 nan 0.000 0.271 240 P C 0.651 177.894 177.300 -0.095 0.000 1.233 240 P CA -0.067 62.994 63.100 -0.066 0.000 0.789 240 P CB 0.485 32.175 31.700 -0.018 0.000 0.951 241 A N 1.655 124.474 122.820 -0.001 0.000 1.940 241 A HA -0.235 4.090 4.320 0.008 0.000 0.219 241 A C 2.051 179.626 177.584 -0.014 0.000 1.176 241 A CA 1.799 53.833 52.037 -0.005 0.000 0.631 241 A CB -1.844 17.169 19.000 0.022 0.000 0.814 241 A HN 0.818 nan 8.150 nan 0.000 0.446 242 H N -0.633 118.432 119.070 -0.009 0.000 2.521 242 H HA 0.057 4.633 4.556 0.034 0.000 0.286 242 H C 1.497 176.817 175.328 -0.014 0.000 1.034 242 H CA 1.330 57.368 56.048 -0.018 0.000 1.278 242 H CB -0.452 29.292 29.762 -0.030 0.000 1.386 242 H HN 0.467 nan 8.280 nan 0.000 0.567 243 L N 0.487 121.440 121.223 -0.450 0.000 2.509 243 L HA 0.092 4.437 4.340 0.008 0.000 0.222 243 L C 0.849 177.667 176.870 -0.087 0.000 1.123 243 L CA 0.178 54.869 54.840 -0.249 0.000 0.856 243 L CB 0.058 41.987 42.059 -0.218 0.000 0.985 243 L HN 0.215 nan 8.230 nan 0.000 0.456 244 Q N -0.263 119.495 119.800 -0.070 0.000 2.180 244 Q HA 0.572 4.917 4.340 0.008 0.000 0.241 244 Q C 0.588 176.576 176.000 -0.020 0.000 0.970 244 Q CA -0.227 55.558 55.803 -0.030 0.000 0.919 244 Q CB 1.602 30.321 28.738 -0.031 0.000 1.222 244 Q HN 0.184 nan 8.270 nan 0.000 0.482 245 A N 0.000 122.812 122.820 -0.014 0.000 2.254 245 A HA 0.000 4.325 4.320 0.008 0.000 0.244 245 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 245 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486