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 1txq_1_B DATA FIRST_RESID 192 DATA SEQUENCE EAAELMQQVN VLKLTVEDLE KERDFYFGKL RNIELICQEN EGENDPVLQR DATA SEQUENCE IVDILYATDE GFVI 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 192 E HA 0.000 nan 4.350 nan 0.000 0.291 192 E C 0.000 176.599 176.600 -0.001 0.000 1.382 192 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 192 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 193 A N 3.702 126.521 122.820 -0.001 0.000 1.884 193 A HA -0.228 4.093 4.320 0.001 0.000 0.219 193 A C 2.150 179.733 177.584 -0.001 0.000 1.197 193 A CA 2.449 54.485 52.037 -0.001 0.000 0.637 193 A CB -0.698 18.301 19.000 -0.001 0.000 0.827 193 A HN 0.766 nan 8.150 nan 0.000 0.450 194 A N -0.791 122.028 122.820 -0.001 0.000 1.978 194 A HA -0.198 4.122 4.320 0.001 0.000 0.220 194 A C 1.967 179.550 177.584 -0.001 0.000 1.170 194 A CA 2.258 54.295 52.037 -0.001 0.000 0.636 194 A CB -0.498 18.502 19.000 -0.001 0.000 0.810 194 A HN 0.648 nan 8.150 nan 0.000 0.448 195 E N -0.083 120.116 120.200 -0.001 0.000 2.047 195 E HA -0.082 4.269 4.350 0.001 0.000 0.191 195 E C 1.860 178.459 176.600 -0.001 0.000 0.987 195 E CA 1.069 57.468 56.400 -0.001 0.000 0.799 195 E CB -0.285 29.414 29.700 -0.001 0.000 0.752 195 E HN 0.599 nan 8.360 nan 0.000 0.449 196 L N -0.135 121.087 121.223 -0.001 0.000 2.093 196 L HA -0.149 4.191 4.340 0.001 0.000 0.208 196 L C 2.518 179.387 176.870 -0.002 0.000 1.085 196 L CA 1.028 55.868 54.840 -0.001 0.000 0.755 196 L CB -0.352 41.706 42.059 -0.001 0.000 0.904 196 L HN 0.293 nan 8.230 nan 0.000 0.435 197 M N -1.100 118.499 119.600 -0.002 0.000 2.132 197 M HA -0.223 4.258 4.480 0.001 0.000 0.263 197 M C 2.257 178.556 176.300 -0.002 0.000 1.065 197 M CA 1.687 56.986 55.300 -0.002 0.000 1.122 197 M CB -0.458 32.141 32.600 -0.002 0.000 1.365 197 M HN 0.245 nan 8.290 nan 0.000 0.411 198 Q N 0.178 119.977 119.800 -0.002 0.000 2.084 198 Q HA -0.246 4.095 4.340 0.001 0.000 0.202 198 Q C 2.119 178.118 176.000 -0.002 0.000 0.978 198 Q CA 1.601 57.403 55.803 -0.002 0.000 0.844 198 Q CB -0.245 28.491 28.738 -0.002 0.000 0.898 198 Q HN 0.570 nan 8.270 nan 0.000 0.426 199 Q N 0.359 120.158 119.800 -0.002 0.000 2.084 199 Q HA -0.154 4.186 4.340 0.001 0.000 0.202 199 Q C 2.027 178.026 176.000 -0.002 0.000 0.978 199 Q CA 1.308 57.111 55.803 -0.001 0.000 0.844 199 Q CB 0.110 28.848 28.738 -0.001 0.000 0.898 199 Q HN 0.198 nan 8.270 nan 0.000 0.426 200 V N 1.755 121.668 119.914 -0.002 0.000 2.295 200 V HA -0.298 3.822 4.120 0.001 0.000 0.246 200 V C 2.347 178.439 176.094 -0.003 0.000 1.049 200 V CA 2.119 64.417 62.300 -0.002 0.000 1.024 200 V CB -0.945 30.876 31.823 -0.002 0.000 0.648 200 V HN 0.586 nan 8.190 nan 0.000 0.447 201 N N 0.222 118.920 118.700 -0.003 0.000 2.084 201 N HA -0.159 4.582 4.740 0.001 0.000 0.190 201 N C 1.849 177.357 175.510 -0.003 0.000 1.030 201 N CA 1.793 54.841 53.050 -0.003 0.000 0.849 201 N CB 0.002 38.487 38.487 -0.003 0.000 1.012 201 N HN 0.328 nan 8.380 nan 0.000 0.423 202 V N 1.893 121.806 119.914 -0.003 0.000 2.332 202 V HA -0.216 3.904 4.120 0.001 0.000 0.248 202 V C 2.521 178.613 176.094 -0.002 0.000 1.055 202 V CA 1.293 63.591 62.300 -0.002 0.000 1.038 202 V CB -0.459 31.363 31.823 -0.002 0.000 0.651 202 V HN 0.318 nan 8.190 nan 0.000 0.450 203 L N -0.735 120.487 121.223 -0.002 0.000 2.093 203 L HA -0.180 4.160 4.340 0.001 0.000 0.208 203 L C 2.577 179.446 176.870 -0.002 0.000 1.085 203 L CA 1.592 56.431 54.840 -0.001 0.000 0.755 203 L CB -0.558 41.500 42.059 -0.001 0.000 0.904 203 L HN 0.277 nan 8.230 nan 0.000 0.435 204 K N 0.092 120.490 120.400 -0.003 0.000 2.057 204 K HA -0.144 4.176 4.320 0.001 0.000 0.207 204 K C 2.089 178.686 176.600 -0.005 0.000 1.049 204 K CA 1.156 57.441 56.287 -0.004 0.000 0.931 204 K CB -0.161 32.337 32.500 -0.004 0.000 0.714 204 K HN 0.248 nan 8.250 nan 0.000 0.440 205 L N 0.459 121.680 121.223 -0.005 0.000 2.093 205 L HA -0.172 4.169 4.340 0.001 0.000 0.208 205 L C 2.341 179.208 176.870 -0.005 0.000 1.085 205 L CA 1.194 56.031 54.840 -0.006 0.000 0.755 205 L CB -0.661 41.394 42.059 -0.006 0.000 0.904 205 L HN 0.217 nan 8.230 nan 0.000 0.435 206 T N -0.645 113.908 114.554 -0.002 0.000 2.777 206 T HA -0.146 4.204 4.350 0.001 0.000 0.266 206 T C 2.023 176.725 174.700 0.002 0.000 1.040 206 T CA 1.225 63.325 62.100 0.001 0.000 1.141 206 T CB -0.199 68.671 68.868 0.003 0.000 0.868 206 T HN 0.041 nan 8.240 nan 0.000 0.444 207 V N 1.533 121.447 119.914 0.000 0.000 2.343 207 V HA -0.192 3.928 4.120 0.001 0.000 0.247 207 V C 2.471 178.564 176.094 -0.002 0.000 1.051 207 V CA 1.754 64.054 62.300 0.000 0.000 1.036 207 V CB -0.588 31.233 31.823 -0.002 0.000 0.654 207 V HN 0.552 nan 8.190 nan 0.000 0.451 208 E N -0.278 119.919 120.200 -0.005 0.000 2.077 208 E HA -0.224 4.127 4.350 0.001 0.000 0.193 208 E C 1.981 178.574 176.600 -0.011 0.000 0.989 208 E CA 1.447 57.842 56.400 -0.008 0.000 0.800 208 E CB -0.183 29.511 29.700 -0.010 0.000 0.746 208 E HN 0.584 nan 8.360 nan 0.000 0.452 209 D N 0.620 121.014 120.400 -0.011 0.000 2.117 209 D HA -0.124 4.516 4.640 0.001 0.000 0.197 209 D C 2.022 178.319 176.300 -0.006 0.000 0.987 209 D CA 0.816 54.807 54.000 -0.015 0.000 0.829 209 D CB -0.157 40.637 40.800 -0.011 0.000 0.961 209 D HN 0.138 nan 8.370 nan 0.000 0.460 210 L N 0.691 121.918 121.223 0.008 0.000 2.093 210 L HA -0.133 4.208 4.340 0.001 0.000 0.208 210 L C 2.314 179.198 176.870 0.024 0.000 1.085 210 L CA 1.049 55.904 54.840 0.025 0.000 0.755 210 L CB -0.272 41.804 42.059 0.028 0.000 0.904 210 L HN 0.013 nan 8.230 nan 0.000 0.435 211 E N 0.120 120.326 120.200 0.009 0.000 2.077 211 E HA -0.232 4.119 4.350 0.001 0.000 0.193 211 E C 2.184 178.789 176.600 0.008 0.000 0.989 211 E CA 1.136 57.540 56.400 0.007 0.000 0.800 211 E CB 0.054 29.752 29.700 -0.002 0.000 0.746 211 E HN 0.404 nan 8.360 nan 0.000 0.452 212 K N 0.637 121.033 120.400 -0.007 0.000 2.097 212 K HA -0.176 4.145 4.320 0.001 0.000 0.205 212 K C 2.175 178.757 176.600 -0.030 0.000 1.050 212 K CA 1.118 57.392 56.287 -0.021 0.000 0.938 212 K CB -0.015 32.454 32.500 -0.052 0.000 0.718 212 K HN 0.099 nan 8.250 nan 0.000 0.442 213 E N 0.863 121.040 120.200 -0.039 0.000 2.047 213 E HA -0.193 4.158 4.350 0.001 0.000 0.191 213 E C 2.257 178.829 176.600 -0.047 0.000 0.987 213 E CA 0.695 57.042 56.400 -0.089 0.000 0.799 213 E CB 0.148 29.853 29.700 0.009 0.000 0.752 213 E HN 0.061 nan 8.360 nan 0.000 0.449 214 R N 0.981 121.526 120.500 0.074 0.000 2.083 214 R HA -0.174 4.166 4.340 0.001 0.000 0.237 214 R C 1.403 177.788 176.300 0.142 0.000 1.137 214 R CA 2.060 58.245 56.100 0.142 0.000 0.951 214 R CB -0.560 29.792 30.300 0.086 0.000 0.851 214 R HN 0.224 nan 8.270 nan 0.000 0.434 215 D N -0.273 120.185 120.400 0.097 0.000 2.178 215 D HA -0.150 4.490 4.640 0.001 0.000 0.201 215 D C 1.644 178.045 176.300 0.169 0.000 0.980 215 D CA 0.888 54.970 54.000 0.135 0.000 0.842 215 D CB -0.429 40.425 40.800 0.090 0.000 0.948 215 D HN 0.269 nan 8.370 nan 0.000 0.472 216 F N 0.081 119.964 119.950 -0.112 0.000 2.075 216 F HA -0.256 4.272 4.527 0.001 0.000 0.297 216 F C 2.083 177.800 175.800 -0.138 0.000 1.113 216 F CA 1.365 59.246 58.000 -0.197 0.000 1.218 216 F CB -0.216 38.540 39.000 -0.406 0.000 0.984 216 F HN -0.029 nan 8.300 nan 0.000 0.472 217 Y N -1.370 118.940 120.300 0.017 0.000 2.242 217 Y HA -0.244 4.307 4.550 0.001 0.000 0.291 217 Y C 2.285 178.147 175.900 -0.064 0.000 1.137 217 Y CA 1.173 59.198 58.100 -0.125 0.000 1.181 217 Y CB -0.655 37.810 38.460 0.008 0.000 0.989 217 Y HN 0.161 nan 8.280 nan 0.000 0.527 218 F N 0.639 120.627 119.950 0.064 0.000 2.171 218 F HA -0.105 4.422 4.527 0.000 0.000 0.300 218 F C 2.306 178.095 175.800 -0.019 0.000 1.090 218 F CA 1.395 59.411 58.000 0.026 0.000 1.293 218 F CB -0.475 38.547 39.000 0.036 0.000 1.013 218 F HN -0.021 nan 8.300 nan 0.000 0.486 219 G N 0.061 108.871 108.800 0.016 0.000 2.422 219 G HA2 -0.240 3.721 3.960 0.001 0.000 0.218 219 G HA3 -0.240 3.721 3.960 0.001 0.000 0.218 219 G C 1.717 176.507 174.900 -0.183 0.000 1.146 219 G CA 0.676 45.736 45.100 -0.067 0.000 0.769 219 G HN 0.291 nan 8.290 nan 0.000 0.547 220 K N -0.197 120.058 120.400 -0.241 0.000 2.057 220 K HA 0.100 4.420 4.320 0.001 0.000 0.206 220 K C 2.506 178.972 176.600 -0.223 0.000 1.050 220 K CA 0.622 56.765 56.287 -0.241 0.000 0.935 220 K CB -0.275 32.058 32.500 -0.280 0.000 0.715 220 K HN 0.268 nan 8.250 nan 0.000 0.439 221 L N 0.568 121.628 121.223 -0.272 0.000 2.083 221 L HA -0.191 4.149 4.340 0.001 0.000 0.209 221 L C 2.609 179.262 176.870 -0.361 0.000 1.083 221 L CA 0.996 55.644 54.840 -0.320 0.000 0.752 221 L CB -0.345 41.480 42.059 -0.390 0.000 0.899 221 L HN 0.101 nan 8.230 nan 0.000 0.433 222 R N 0.718 120.955 120.500 -0.438 0.000 2.081 222 R HA -0.145 4.195 4.340 0.001 0.000 0.235 222 R C 2.001 178.196 176.300 -0.174 0.000 1.131 222 R CA 1.597 57.508 56.100 -0.316 0.000 0.960 222 R CB -0.541 29.599 30.300 -0.266 0.000 0.856 222 R HN 0.295 nan 8.270 nan 0.000 0.436 223 N N 0.391 118.999 118.700 -0.152 0.000 2.120 223 N HA -0.120 4.620 4.740 0.001 0.000 0.188 223 N C 1.797 177.248 175.510 -0.099 0.000 1.024 223 N CA 1.758 54.748 53.050 -0.101 0.000 0.852 223 N CB -0.164 38.269 38.487 -0.090 0.000 1.003 223 N HN 0.313 nan 8.380 nan 0.000 0.424 224 I N 1.160 121.654 120.570 -0.126 0.000 2.315 224 I HA -0.216 3.954 4.170 0.001 0.000 0.248 224 I C 2.433 178.482 176.117 -0.113 0.000 1.117 224 I CA 0.923 62.154 61.300 -0.115 0.000 1.404 224 I CB -0.218 37.702 38.000 -0.133 0.000 1.071 224 I HN 0.227 nan 8.210 nan 0.000 0.419 225 E N 1.562 121.678 120.200 -0.141 0.000 2.058 225 E HA -0.235 4.116 4.350 0.001 0.000 0.194 225 E C 2.350 178.919 176.600 -0.052 0.000 0.997 225 E CA 1.336 57.667 56.400 -0.116 0.000 0.801 225 E CB -0.060 29.562 29.700 -0.129 0.000 0.746 225 E HN 0.453 nan 8.360 nan 0.000 0.450 226 L N 0.583 121.776 121.223 -0.050 0.000 2.083 226 L HA -0.178 4.162 4.340 0.001 0.000 0.209 226 L C 2.585 179.441 176.870 -0.023 0.000 1.083 226 L CA 0.877 55.702 54.840 -0.025 0.000 0.752 226 L CB -0.353 41.691 42.059 -0.025 0.000 0.899 226 L HN 0.264 nan 8.230 nan 0.000 0.433 227 I N -0.820 119.729 120.570 -0.036 0.000 2.226 227 I HA -0.344 3.826 4.170 0.001 0.000 0.245 227 I C 2.600 178.703 176.117 -0.024 0.000 1.100 227 I CA 1.192 62.474 61.300 -0.030 0.000 1.374 227 I CB -0.415 37.562 38.000 -0.038 0.000 1.057 227 I HN 0.386 nan 8.210 nan 0.000 0.413 228 C N 0.131 119.413 119.300 -0.030 0.000 2.440 228 C HA -0.145 4.315 4.460 0.001 0.000 0.278 228 C C 2.807 177.798 174.990 0.001 0.000 1.295 228 C CA 0.656 59.663 59.018 -0.019 0.000 1.738 228 C CB -1.071 26.651 27.740 -0.030 0.000 1.987 228 C HN 0.516 nan 8.230 nan 0.000 0.492 229 Q N 0.501 120.305 119.800 0.007 0.000 2.084 229 Q HA -0.201 4.139 4.340 0.001 0.000 0.202 229 Q C 1.958 177.964 176.000 0.010 0.000 0.978 229 Q CA 1.449 57.263 55.803 0.019 0.000 0.844 229 Q CB -0.180 28.572 28.738 0.023 0.000 0.898 229 Q HN 0.714 nan 8.270 nan 0.000 0.426 230 E N 0.236 120.437 120.200 0.003 0.000 2.338 230 E HA -0.110 4.240 4.350 0.001 0.000 0.197 230 E C 0.259 176.859 176.600 0.001 0.000 1.007 230 E CA 0.603 57.004 56.400 0.001 0.000 0.849 230 E CB 0.090 29.789 29.700 -0.003 0.000 0.774 230 E HN 0.297 nan 8.360 nan 0.000 0.506 231 N N 0.498 119.198 118.700 0.000 0.000 2.401 231 N HA 0.081 4.822 4.740 0.001 0.000 0.264 231 N C -0.534 174.978 175.510 0.003 0.000 1.238 231 N CA -0.072 52.978 53.050 -0.000 0.000 0.889 231 N CB 0.748 39.233 38.487 -0.005 0.000 1.196 231 N HN 0.062 nan 8.380 nan 0.000 0.511 232 E N -0.604 119.601 120.200 0.008 0.000 2.421 232 E HA 0.241 4.592 4.350 0.001 0.000 0.253 232 E C 1.056 177.661 176.600 0.008 0.000 1.277 232 E CA 0.411 56.818 56.400 0.011 0.000 0.968 232 E CB 0.329 30.038 29.700 0.015 0.000 1.040 232 E HN 0.276 nan 8.360 nan 0.000 0.512 233 G N 0.890 109.696 108.800 0.009 0.000 2.249 233 G HA2 -0.381 3.579 3.960 0.001 0.000 0.269 233 G HA3 -0.381 3.579 3.960 0.001 0.000 0.269 233 G C 0.911 175.814 174.900 0.005 0.000 0.979 233 G CA 1.316 46.419 45.100 0.007 0.000 0.644 233 G HN 0.583 nan 8.290 nan 0.000 0.546 234 E N 0.644 120.847 120.200 0.004 0.000 2.435 234 E HA 0.113 4.464 4.350 0.001 0.000 0.195 234 E C 1.282 177.884 176.600 0.003 0.000 1.029 234 E CA 0.529 56.930 56.400 0.003 0.000 0.865 234 E CB -0.529 29.172 29.700 0.001 0.000 0.833 234 E HN 0.665 nan 8.360 nan 0.000 0.510 235 N N 1.925 120.628 118.700 0.005 0.000 2.714 235 N HA -0.215 4.525 4.740 0.001 0.000 0.252 235 N C -1.031 174.481 175.510 0.003 0.000 1.014 235 N CA 0.508 53.561 53.050 0.005 0.000 0.735 235 N CB -0.753 37.737 38.487 0.005 0.000 0.924 235 N HN 0.275 nan 8.380 nan 0.000 0.540 236 D N 0.336 120.737 120.400 0.002 0.000 2.343 236 D HA 0.106 4.746 4.640 0.001 0.000 0.255 236 D C -1.366 174.934 176.300 -0.001 0.000 1.187 236 D CA -1.955 52.044 54.000 -0.001 0.000 0.875 236 D CB 1.227 42.025 40.800 -0.003 0.000 1.136 236 D HN 0.089 nan 8.370 nan 0.000 0.469 237 P HA -0.118 nan 4.420 nan 0.000 0.218 237 P C 1.518 178.815 177.300 -0.004 0.000 1.149 237 P CA 0.404 63.503 63.100 -0.001 0.000 0.817 237 P CB 0.459 32.158 31.700 -0.001 0.000 0.785 238 V N -0.538 119.371 119.914 -0.007 0.000 2.323 238 V HA -0.176 3.945 4.120 0.001 0.000 0.244 238 V C 2.362 178.447 176.094 -0.016 0.000 1.041 238 V CA 1.465 63.758 62.300 -0.012 0.000 1.025 238 V CB -1.155 30.660 31.823 -0.013 0.000 0.656 238 V HN 0.063 nan 8.190 nan 0.000 0.451 239 L N -0.163 121.052 121.223 -0.014 0.000 2.191 239 L HA -0.204 4.136 4.340 0.001 0.000 0.212 239 L C 2.578 179.439 176.870 -0.015 0.000 1.103 239 L CA 1.364 56.193 54.840 -0.018 0.000 0.769 239 L CB -0.548 41.503 42.059 -0.013 0.000 0.908 239 L HN 0.377 nan 8.230 nan 0.000 0.438 240 Q N 0.683 120.480 119.800 -0.004 0.000 2.123 240 Q HA -0.145 4.195 4.340 0.001 0.000 0.199 240 Q C 2.236 178.235 176.000 -0.001 0.000 0.966 240 Q CA 1.507 57.313 55.803 0.005 0.000 0.845 240 Q CB 0.009 28.753 28.738 0.011 0.000 0.907 240 Q HN 0.297 nan 8.270 nan 0.000 0.439 241 R N -0.403 120.091 120.500 -0.009 0.000 2.096 241 R HA -0.032 4.308 4.340 0.001 0.000 0.235 241 R C 2.303 178.585 176.300 -0.031 0.000 1.127 241 R CA 1.515 57.607 56.100 -0.014 0.000 0.968 241 R CB -0.342 29.949 30.300 -0.015 0.000 0.861 241 R HN 0.338 nan 8.270 nan 0.000 0.440 242 I N 0.106 120.651 120.570 -0.042 0.000 2.202 242 I HA -0.251 3.919 4.170 0.001 0.000 0.242 242 I C 2.238 178.291 176.117 -0.107 0.000 1.091 242 I CA 1.110 62.367 61.300 -0.071 0.000 1.368 242 I CB -0.270 37.688 38.000 -0.070 0.000 1.058 242 I HN -0.013 nan 8.210 nan 0.000 0.410 243 V N 0.971 120.834 119.914 -0.086 0.000 2.332 243 V HA -0.309 3.811 4.120 0.001 0.000 0.248 243 V C 2.058 178.092 176.094 -0.099 0.000 1.055 243 V CA 2.005 64.235 62.300 -0.117 0.000 1.038 243 V CB -0.677 31.154 31.823 0.013 0.000 0.651 243 V HN 0.411 nan 8.190 nan 0.000 0.450 244 D N -0.147 120.244 120.400 -0.015 0.000 2.149 244 D HA -0.134 4.507 4.640 0.001 0.000 0.198 244 D C 2.068 178.359 176.300 -0.014 0.000 0.990 244 D CA 1.130 55.145 54.000 0.026 0.000 0.839 244 D CB -0.130 40.684 40.800 0.025 0.000 0.948 244 D HN 0.290 nan 8.370 nan 0.000 0.460 245 I N 0.651 121.182 120.570 -0.065 0.000 2.252 245 I HA -0.157 4.013 4.170 0.001 0.000 0.245 245 I C 2.472 178.511 176.117 -0.130 0.000 1.102 245 I CA 0.569 61.825 61.300 -0.073 0.000 1.385 245 I CB -0.818 37.136 38.000 -0.077 0.000 1.064 245 I HN 0.067 nan 8.210 nan 0.000 0.414 246 L N -0.618 120.444 121.223 -0.269 0.000 2.127 246 L HA -0.238 4.102 4.340 0.001 0.000 0.211 246 L C 1.772 178.388 176.870 -0.424 0.000 1.089 246 L CA 1.710 56.280 54.840 -0.450 0.000 0.757 246 L CB -0.538 41.055 42.059 -0.776 0.000 0.899 246 L HN 0.267 nan 8.230 nan 0.000 0.434 247 Y N -0.947 119.359 120.300 0.010 0.000 2.555 247 Y HA 0.395 4.945 4.550 0.000 0.000 0.259 247 Y C 1.231 177.149 175.900 0.029 0.000 1.179 247 Y CA -0.841 57.274 58.100 0.025 0.000 1.230 247 Y CB 0.139 38.611 38.460 0.020 0.000 1.146 247 Y HN 0.017 nan 8.280 nan 0.000 0.526 248 A N 0.591 123.477 122.820 0.111 0.000 2.425 248 A HA 0.274 4.595 4.320 0.001 0.000 0.242 248 A C 0.580 178.214 177.584 0.082 0.000 1.077 248 A CA 0.122 52.207 52.037 0.080 0.000 0.781 248 A CB 0.293 19.314 19.000 0.036 0.000 1.020 248 A HN 0.202 nan 8.150 nan 0.000 0.494 249 T N -0.890 113.705 114.554 0.068 0.000 2.847 249 T HA 0.376 4.726 4.350 0.001 0.000 0.279 249 T C 0.856 175.583 174.700 0.046 0.000 0.984 249 T CA 0.181 62.319 62.100 0.063 0.000 0.988 249 T CB 0.441 69.345 68.868 0.061 0.000 1.040 249 T HN 0.750 nan 8.240 nan 0.000 0.528 250 D N 1.290 121.713 120.400 0.040 0.000 2.454 250 D HA 0.074 4.714 4.640 0.001 0.000 0.247 250 D C 0.737 177.051 176.300 0.023 0.000 1.143 250 D CA 0.683 54.699 54.000 0.027 0.000 0.972 250 D CB -0.266 40.545 40.800 0.019 0.000 1.070 250 D HN 0.626 nan 8.370 nan 0.000 0.433 251 E N -0.463 119.749 120.200 0.021 0.000 3.029 251 E HA 0.492 4.842 4.350 0.001 0.000 0.196 251 E C 0.758 177.379 176.600 0.036 0.000 0.973 251 E CA -0.437 55.977 56.400 0.023 0.000 1.242 251 E CB 0.541 30.248 29.700 0.011 0.000 1.056 251 E HN 0.439 nan 8.360 nan 0.000 0.469 252 G N 1.001 109.832 108.800 0.051 0.000 2.741 252 G HA2 -0.274 3.686 3.960 0.001 0.000 0.222 252 G HA3 -0.274 3.686 3.960 0.001 0.000 0.222 252 G C -0.518 174.444 174.900 0.103 0.000 1.364 252 G CA -0.534 44.619 45.100 0.088 0.000 0.866 252 G HN 0.354 nan 8.290 nan 0.000 0.555 253 F N 0.187 120.144 119.950 0.012 0.000 2.572 253 F HA 0.520 5.047 4.527 0.001 0.000 0.370 253 F C 0.869 176.674 175.800 0.007 0.000 1.103 253 F CA 0.672 58.678 58.000 0.009 0.000 1.286 253 F CB 0.925 39.929 39.000 0.007 0.000 1.105 253 F HN 0.660 nan 8.300 nan 0.000 0.583 254 V N 7.326 126.729 119.914 -0.852 0.000 3.074 254 V HA 0.584 4.704 4.120 0.001 0.000 0.314 254 V C -0.335 175.186 176.094 -0.954 0.000 1.117 254 V CA -0.867 61.082 62.300 -0.584 0.000 1.014 254 V CB 2.111 33.741 31.823 -0.322 0.000 1.057 254 V HN 0.758 nan 8.190 nan 0.000 0.438 255 I N 0.000 120.343 120.570 -0.378 0.000 2.984 255 I HA 0.000 4.170 4.170 0.001 0.000 0.288 255 I CA 0.000 61.186 61.300 -0.191 0.000 1.566 255 I CB 0.000 38.022 38.000 0.037 0.000 1.214 255 I HN 0.000 nan 8.210 nan 0.000 0.494