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 1utf_1_S DATA FIRST_RESID 205 DATA SEQUENCE TNSDFVVIKA LEDGVNVIGL TRGADTRFHH SEKLDKGEVL IAQFTEHTSA DATA SEQUENCE IKVRGKAYIQ TRHGVIESEG 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 205 T HA 0.000 nan 4.350 nan 0.000 0.000 205 T C 0.000 174.728 174.700 0.047 0.000 0.000 205 T CA 0.000 62.123 62.100 0.038 0.000 0.000 205 T CB 0.000 68.883 68.868 0.025 0.000 0.000 206 N N 1.225 119.958 118.700 0.055 0.000 2.234 206 N HA 0.330 5.070 4.740 0.000 0.000 0.227 206 N C 0.069 175.637 175.510 0.096 0.000 1.151 206 N CA -0.162 52.928 53.050 0.068 0.000 0.865 206 N CB 0.515 39.034 38.487 0.052 0.000 1.066 206 N HN 0.444 nan 8.380 nan 0.000 0.515 207 S N -0.084 115.684 115.700 0.113 0.000 2.572 207 S HA -0.020 4.450 4.470 0.000 0.000 0.267 207 S C 0.195 174.914 174.600 0.199 0.000 1.361 207 S CA -0.200 58.090 58.200 0.150 0.000 1.009 207 S CB 0.526 63.841 63.200 0.191 0.000 0.888 207 S HN 0.267 nan 8.310 nan 0.000 0.553 208 D N 0.246 120.770 120.400 0.206 0.000 2.363 208 D HA 0.431 5.071 4.640 0.000 0.000 0.240 208 D C -0.382 176.061 176.300 0.239 0.000 1.236 208 D CA 0.085 54.189 54.000 0.174 0.000 0.927 208 D CB 0.423 41.253 40.800 0.050 0.000 1.150 208 D HN 0.389 nan 8.370 nan 0.000 0.458 209 F N -1.214 118.751 119.950 0.025 0.000 2.626 209 F HA 0.561 5.088 4.527 0.000 0.000 0.311 209 F C -0.949 174.794 175.800 -0.094 0.000 1.088 209 F CA -1.227 56.727 58.000 -0.077 0.000 0.949 209 F CB 0.858 39.824 39.000 -0.056 0.000 1.322 209 F HN 0.079 nan 8.300 nan 0.000 0.461 210 V N 0.292 120.203 119.914 -0.006 0.000 2.715 210 V HA 0.872 4.992 4.120 0.000 0.000 0.310 210 V C -1.172 174.991 176.094 0.114 0.000 1.054 210 V CA -1.010 61.258 62.300 -0.054 0.000 0.928 210 V CB 1.318 33.068 31.823 -0.123 0.000 1.007 210 V HN 0.858 nan 8.190 nan 0.000 0.437 211 V N 5.151 125.116 119.914 0.086 0.000 2.435 211 V HA 0.590 4.710 4.120 0.000 0.000 0.290 211 V C -0.294 175.832 176.094 0.053 0.000 1.030 211 V CA -0.236 62.133 62.300 0.115 0.000 0.881 211 V CB 1.266 33.178 31.823 0.149 0.000 0.983 211 V HN 0.820 nan 8.190 nan 0.000 0.445 212 I N 4.727 125.326 120.570 0.048 0.000 2.447 212 I HA 0.464 4.634 4.170 0.000 0.000 0.287 212 I C -0.258 175.894 176.117 0.058 0.000 1.023 212 I CA -0.333 60.990 61.300 0.039 0.000 1.083 212 I CB 1.771 39.775 38.000 0.007 0.000 1.245 212 I HN 0.487 nan 8.210 nan 0.000 0.434 213 K N 5.643 126.100 120.400 0.095 0.000 2.339 213 K HA 0.765 5.085 4.320 0.000 0.000 0.264 213 K C -0.447 176.194 176.600 0.069 0.000 0.986 213 K CA -0.584 55.752 56.287 0.082 0.000 0.866 213 K CB 1.402 33.963 32.500 0.102 0.000 1.103 213 K HN 0.744 nan 8.250 nan 0.000 0.441 214 A N 5.354 128.196 122.820 0.036 0.000 2.491 214 A HA 0.167 4.487 4.320 0.000 0.000 0.261 214 A C 0.573 178.171 177.584 0.024 0.000 1.101 214 A CA -0.155 51.897 52.037 0.025 0.000 0.772 214 A CB -0.122 18.884 19.000 0.009 0.000 1.043 214 A HN 0.928 nan 8.150 nan 0.000 0.501 215 L N 1.812 123.052 121.223 0.028 0.000 2.628 215 L HA 0.227 4.567 4.340 0.000 0.000 0.229 215 L C 0.795 177.671 176.870 0.009 0.000 1.137 215 L CA 0.258 55.109 54.840 0.019 0.000 0.909 215 L CB -0.526 41.553 42.059 0.033 0.000 1.137 215 L HN 0.952 nan 8.230 nan 0.000 0.470 216 E N -2.231 117.973 120.200 0.007 0.000 2.423 216 E HA 0.248 4.598 4.350 0.000 0.000 0.280 216 E C -1.559 175.040 176.600 -0.000 0.000 1.030 216 E CA -0.953 55.448 56.400 0.002 0.000 0.812 216 E CB 1.070 30.772 29.700 0.003 0.000 1.313 216 E HN -0.231 nan 8.360 nan 0.000 0.456 217 D N 0.017 120.415 120.400 -0.003 0.000 2.382 217 D HA 0.353 4.993 4.640 0.000 0.000 0.240 217 D C 0.983 177.278 176.300 -0.008 0.000 1.146 217 D CA 1.894 55.891 54.000 -0.005 0.000 0.897 217 D CB 1.023 41.819 40.800 -0.005 0.000 1.197 217 D HN 0.855 nan 8.370 nan 0.000 0.432 218 G N 0.411 109.204 108.800 -0.012 0.000 2.136 218 G HA2 -0.239 3.721 3.960 0.000 0.000 0.242 218 G HA3 -0.239 3.721 3.960 0.000 0.000 0.242 218 G C 0.305 175.192 174.900 -0.022 0.000 0.989 218 G CA 0.076 45.166 45.100 -0.017 0.000 0.682 218 G HN 0.483 nan 8.290 nan 0.000 0.522 219 V N 1.209 121.111 119.914 -0.020 0.000 2.655 219 V HA 0.223 4.343 4.120 0.000 0.000 0.300 219 V C 0.552 176.620 176.094 -0.044 0.000 1.044 219 V CA -0.129 62.155 62.300 -0.026 0.000 1.095 219 V CB 1.160 32.974 31.823 -0.015 0.000 0.952 219 V HN 0.418 nan 8.190 nan 0.000 0.485 220 N N 3.146 121.809 118.700 -0.062 0.000 2.392 220 N HA 0.415 5.155 4.740 0.000 0.000 0.283 220 N C -1.006 174.437 175.510 -0.112 0.000 1.003 220 N CA -0.355 52.638 53.050 -0.096 0.000 0.892 220 N CB 2.213 40.630 38.487 -0.117 0.000 1.193 220 N HN 0.365 nan 8.380 nan 0.000 0.487 221 V N 4.385 124.231 119.914 -0.114 0.000 2.328 221 V HA 0.427 4.547 4.120 0.000 0.000 0.278 221 V C 0.334 176.326 176.094 -0.169 0.000 1.021 221 V CA -0.546 61.684 62.300 -0.117 0.000 0.838 221 V CB 0.639 32.421 31.823 -0.069 0.000 0.999 221 V HN 0.483 nan 8.190 nan 0.000 0.447 222 I N 4.141 124.563 120.570 -0.246 0.000 2.354 222 I HA 0.548 4.719 4.170 0.000 0.000 0.292 222 I C 0.908 176.847 176.117 -0.297 0.000 0.989 222 I CA -0.274 60.798 61.300 -0.379 0.000 1.188 222 I CB 1.689 39.265 38.000 -0.707 0.000 1.342 222 I HN 0.656 nan 8.210 nan 0.000 0.457 223 G N 6.813 115.437 108.800 -0.293 0.000 2.322 223 G HA2 0.598 4.559 3.960 0.000 0.000 0.309 223 G HA3 0.598 4.559 3.960 0.000 0.000 0.309 223 G C -0.825 173.983 174.900 -0.153 0.000 1.121 223 G CA -0.382 44.572 45.100 -0.242 0.000 0.886 223 G HN 0.293 nan 8.290 nan 0.000 0.447 224 L N 1.873 123.178 121.223 0.137 0.000 2.307 224 L HA 0.390 4.731 4.340 0.000 0.000 0.282 224 L C 1.217 178.313 176.870 0.376 0.000 1.051 224 L CA -0.498 54.527 54.840 0.310 0.000 0.804 224 L CB 1.686 43.922 42.059 0.295 0.000 1.197 224 L HN 0.648 nan 8.230 nan 0.000 0.431 225 T N 0.186 114.970 114.554 0.382 0.000 2.888 225 T HA 0.201 4.552 4.350 0.000 0.000 0.301 225 T C 0.360 175.161 174.700 0.169 0.000 1.001 225 T CA -0.640 61.633 62.100 0.288 0.000 1.147 225 T CB 0.267 69.255 68.868 0.201 0.000 0.931 225 T HN 0.556 nan 8.240 nan 0.000 0.541 226 R N 1.922 122.493 120.500 0.119 0.000 2.590 226 R HA 0.477 4.817 4.340 0.000 0.000 0.274 226 R C 0.900 177.214 176.300 0.023 0.000 1.061 226 R CA 1.189 57.321 56.100 0.054 0.000 1.081 226 R CB -0.428 29.878 30.300 0.010 0.000 0.984 226 R HN 1.195 nan 8.270 nan 0.000 0.448 227 G N 1.294 110.103 108.800 0.016 0.000 2.352 227 G HA2 -0.069 3.891 3.960 0.000 0.000 0.324 227 G HA3 -0.069 3.891 3.960 0.000 0.000 0.324 227 G C 0.141 175.049 174.900 0.013 0.000 1.249 227 G CA -0.137 44.966 45.100 0.005 0.000 1.053 227 G HN 0.720 nan 8.290 nan 0.000 0.492 228 A N -0.662 122.163 122.820 0.008 0.000 2.015 228 A HA 0.324 4.644 4.320 0.000 0.000 0.219 228 A C 1.003 178.595 177.584 0.013 0.000 1.163 228 A CA 2.439 54.481 52.037 0.008 0.000 0.646 228 A CB -0.378 18.625 19.000 0.004 0.000 0.806 228 A HN 0.714 nan 8.150 nan 0.000 0.448 229 D N -0.880 119.532 120.400 0.020 0.000 2.175 229 D HA 0.508 5.148 4.640 0.000 0.000 0.248 229 D C -0.826 175.498 176.300 0.039 0.000 1.047 229 D CA 0.326 54.340 54.000 0.023 0.000 0.883 229 D CB 1.212 42.026 40.800 0.025 0.000 1.180 229 D HN -0.004 nan 8.370 nan 0.000 0.438 230 T N 3.520 118.092 114.554 0.030 0.000 2.864 230 T HA 0.506 4.856 4.350 0.000 0.000 0.310 230 T C -0.433 174.275 174.700 0.013 0.000 1.040 230 T CA -0.804 61.324 62.100 0.048 0.000 0.977 230 T CB 0.479 69.374 68.868 0.045 0.000 0.976 230 T HN 0.412 nan 8.240 nan 0.000 0.459 231 R N 1.416 121.951 120.500 0.058 0.000 2.764 231 R HA 0.618 4.958 4.340 0.000 0.000 0.270 231 R C -1.591 174.819 176.300 0.183 0.000 1.014 231 R CA -0.933 55.158 56.100 -0.014 0.000 0.904 231 R CB 0.842 31.139 30.300 -0.005 0.000 1.236 231 R HN 0.173 nan 8.270 nan 0.000 0.466 232 F N 2.439 122.420 119.950 0.052 0.000 2.467 232 F HA 0.209 4.736 4.527 0.000 0.000 0.362 232 F C 1.361 177.194 175.800 0.054 0.000 1.090 232 F CA -0.575 57.432 58.000 0.012 0.000 1.202 232 F CB 0.677 39.661 39.000 -0.026 0.000 1.113 232 F HN 0.794 nan 8.300 nan 0.000 0.541 233 H N -0.780 118.447 119.070 0.263 0.000 2.740 233 H HA 0.281 4.838 4.556 0.000 0.000 0.265 233 H C -0.298 175.159 175.328 0.214 0.000 0.978 233 H CA 0.186 56.350 56.048 0.193 0.000 1.198 233 H CB 0.201 30.061 29.762 0.164 0.000 1.467 233 H HN 0.591 nan 8.280 nan 0.000 0.511 234 H N -0.498 118.434 119.070 -0.229 0.000 3.094 234 H HA 0.472 5.028 4.556 0.000 0.000 0.346 234 H C -1.727 173.491 175.328 -0.184 0.000 1.238 234 H CA -0.633 55.331 56.048 -0.139 0.000 1.209 234 H CB 1.936 31.640 29.762 -0.097 0.000 1.911 234 H HN 0.153 nan 8.280 nan 0.000 0.540 235 S N 3.071 118.304 115.700 -0.780 0.000 2.707 235 S HA 0.317 4.787 4.470 0.000 0.000 0.303 235 S C -1.241 173.012 174.600 -0.578 0.000 1.132 235 S CA -0.690 57.206 58.200 -0.507 0.000 1.046 235 S CB 0.917 63.927 63.200 -0.316 0.000 1.004 235 S HN 0.609 nan 8.310 nan 0.000 0.483 236 E N 3.462 123.506 120.200 -0.260 0.000 2.130 236 E HA 0.293 4.643 4.350 0.000 0.000 0.284 236 E C -0.471 176.086 176.600 -0.071 0.000 1.018 236 E CA -0.328 56.037 56.400 -0.059 0.000 0.817 236 E CB 0.732 30.493 29.700 0.102 0.000 1.078 236 E HN 0.559 nan 8.360 nan 0.000 0.396 237 K N 5.204 125.568 120.400 -0.060 0.000 2.258 237 K HA 0.314 4.634 4.320 0.000 0.000 0.284 237 K C -0.938 175.648 176.600 -0.022 0.000 1.051 237 K CA -0.399 55.860 56.287 -0.047 0.000 0.923 237 K CB 0.395 32.868 32.500 -0.045 0.000 1.046 237 K HN 0.536 nan 8.250 nan 0.000 0.474 238 L N 3.737 124.947 121.223 -0.021 0.000 2.346 238 L HA 0.409 4.750 4.340 0.000 0.000 0.276 238 L C -0.425 176.440 176.870 -0.009 0.000 1.006 238 L CA -1.182 53.652 54.840 -0.010 0.000 0.817 238 L CB 1.800 43.855 42.059 -0.007 0.000 1.272 238 L HN 0.654 nan 8.230 nan 0.000 0.421 239 D N 1.280 121.676 120.400 -0.006 0.000 2.387 239 D HA 0.173 4.813 4.640 0.000 0.000 0.255 239 D C -0.178 176.121 176.300 -0.003 0.000 1.081 239 D CA -0.639 53.358 54.000 -0.005 0.000 0.994 239 D CB 1.432 42.229 40.800 -0.005 0.000 1.127 239 D HN 0.295 nan 8.370 nan 0.000 0.513 240 K N 0.030 120.429 120.400 -0.003 0.000 2.473 240 K HA 0.131 4.451 4.320 0.000 0.000 0.277 240 K C 0.880 177.478 176.600 -0.004 0.000 1.052 240 K CA 0.984 57.270 56.287 -0.002 0.000 1.114 240 K CB -0.276 32.222 32.500 -0.004 0.000 0.869 240 K HN 0.646 nan 8.250 nan 0.000 0.481 241 G N 2.966 111.765 108.800 -0.002 0.000 2.195 241 G HA2 -0.258 3.702 3.960 0.000 0.000 0.246 241 G HA3 -0.258 3.702 3.960 0.000 0.000 0.246 241 G C -0.212 174.687 174.900 -0.001 0.000 0.984 241 G CA 0.092 45.189 45.100 -0.005 0.000 0.633 241 G HN 0.671 nan 8.290 nan 0.000 0.525 242 E N -0.026 120.175 120.200 0.002 0.000 2.366 242 E HA 0.476 4.826 4.350 0.000 0.000 0.266 242 E C -0.098 176.507 176.600 0.010 0.000 1.051 242 E CA -0.213 56.189 56.400 0.003 0.000 0.884 242 E CB 1.833 31.533 29.700 0.001 0.000 1.006 242 E HN 0.145 nan 8.360 nan 0.000 0.417 243 V N 3.625 123.545 119.914 0.010 0.000 2.495 243 V HA 0.296 4.417 4.120 0.000 0.000 0.298 243 V C -0.744 175.356 176.094 0.010 0.000 1.031 243 V CA -0.843 61.468 62.300 0.018 0.000 0.871 243 V CB 1.506 33.343 31.823 0.023 0.000 0.988 243 V HN 0.414 nan 8.190 nan 0.000 0.432 244 L N 6.414 127.646 121.223 0.014 0.000 2.333 244 L HA 0.713 5.053 4.340 0.000 0.000 0.280 244 L C -0.844 176.033 176.870 0.013 0.000 1.004 244 L CA -0.002 54.841 54.840 0.004 0.000 0.820 244 L CB 1.445 43.504 42.059 -0.000 0.000 1.247 244 L HN 0.563 nan 8.230 nan 0.000 0.416 245 I N 5.450 126.018 120.570 -0.004 0.000 2.382 245 I HA 0.728 4.898 4.170 0.000 0.000 0.285 245 I C -0.226 175.882 176.117 -0.015 0.000 1.007 245 I CA -0.108 61.197 61.300 0.009 0.000 1.142 245 I CB 1.656 39.611 38.000 -0.075 0.000 1.289 245 I HN 0.749 nan 8.210 nan 0.000 0.453 246 A N 6.074 128.905 122.820 0.019 0.000 2.356 246 A HA 0.704 5.024 4.320 0.000 0.000 0.310 246 A C -0.619 176.938 177.584 -0.046 0.000 1.075 246 A CA -0.629 51.386 52.037 -0.036 0.000 0.746 246 A CB 1.035 19.990 19.000 -0.075 0.000 1.221 246 A HN 0.655 nan 8.150 nan 0.000 0.443 247 Q N 0.541 120.320 119.800 -0.035 0.000 2.317 247 Q HA 0.476 4.816 4.340 0.000 0.000 0.229 247 Q C -1.136 174.764 176.000 -0.167 0.000 0.984 247 Q CA -0.229 55.561 55.803 -0.023 0.000 0.911 247 Q CB 0.924 29.702 28.738 0.066 0.000 1.217 247 Q HN 0.654 nan 8.270 nan 0.000 0.501 248 F N 0.779 120.782 119.950 0.089 0.000 2.429 248 F HA 0.254 4.781 4.527 0.000 0.000 0.348 248 F C 0.953 176.796 175.800 0.072 0.000 1.109 248 F CA 0.069 58.113 58.000 0.074 0.000 1.232 248 F CB 1.026 40.056 39.000 0.051 0.000 1.157 248 F HN 0.503 nan 8.300 nan 0.000 0.564 249 T N -2.033 112.677 114.554 0.261 0.000 2.681 249 T HA 0.249 4.599 4.350 0.000 0.000 0.296 249 T C 0.707 175.477 174.700 0.116 0.000 1.157 249 T CA -0.723 61.476 62.100 0.165 0.000 1.025 249 T CB 1.324 70.286 68.868 0.156 0.000 1.441 249 T HN 0.642 nan 8.240 nan 0.000 0.504 250 E N -0.299 119.934 120.200 0.056 0.000 2.160 250 E HA -0.249 4.101 4.350 0.000 0.000 0.195 250 E C 1.235 177.686 176.600 -0.249 0.000 0.991 250 E CA 1.698 58.038 56.400 -0.100 0.000 0.810 250 E CB -0.185 29.423 29.700 -0.154 0.000 0.742 250 E HN 0.752 nan 8.360 nan 0.000 0.466 251 H N -1.520 117.551 119.070 0.001 0.000 2.595 251 H HA 0.224 4.780 4.556 0.000 0.000 0.265 251 H C -0.288 175.049 175.328 0.015 0.000 0.953 251 H CA 0.841 56.843 56.048 -0.078 0.000 1.197 251 H CB 1.047 30.669 29.762 -0.232 0.000 1.438 251 H HN -0.108 nan 8.280 nan 0.000 0.531 252 T N -0.113 114.587 114.554 0.243 0.000 2.864 252 T HA 0.223 4.573 4.350 0.000 0.000 0.299 252 T C 0.374 175.286 174.700 0.354 0.000 1.011 252 T CA -0.446 61.870 62.100 0.360 0.000 0.975 252 T CB 1.280 70.373 68.868 0.374 0.000 0.962 252 T HN 0.281 nan 8.240 nan 0.000 0.448 253 S N 1.047 116.933 115.700 0.309 0.000 2.603 253 S HA 0.670 5.140 4.470 0.000 0.000 0.232 253 S C 0.411 175.155 174.600 0.241 0.000 1.016 253 S CA -0.341 58.003 58.200 0.241 0.000 0.976 253 S CB 0.520 63.770 63.200 0.084 0.000 0.921 253 S HN 0.848 nan 8.310 nan 0.000 0.516 254 A N 0.877 123.912 122.820 0.358 0.000 2.574 254 A HA 0.797 5.117 4.320 0.000 0.000 0.297 254 A C -1.463 176.289 177.584 0.280 0.000 1.062 254 A CA -0.726 51.520 52.037 0.350 0.000 0.686 254 A CB 1.079 20.195 19.000 0.194 0.000 1.285 254 A HN 0.390 nan 8.150 nan 0.000 0.403 255 I N 1.400 122.101 120.570 0.217 0.000 2.478 255 I HA 0.395 4.565 4.170 0.000 0.000 0.287 255 I C -0.251 175.868 176.117 0.004 0.000 1.042 255 I CA -0.433 60.890 61.300 0.038 0.000 1.067 255 I CB 2.192 40.150 38.000 -0.069 0.000 1.233 255 I HN 0.701 nan 8.210 nan 0.000 0.431 256 K N 6.123 126.473 120.400 -0.083 0.000 2.206 256 K HA 0.686 5.006 4.320 0.000 0.000 0.264 256 K C -1.471 175.053 176.600 -0.128 0.000 0.967 256 K CA -0.490 55.737 56.287 -0.100 0.000 0.844 256 K CB 1.757 34.164 32.500 -0.156 0.000 1.099 256 K HN 0.397 nan 8.250 nan 0.000 0.441 257 V N 4.936 124.803 119.914 -0.078 0.000 2.417 257 V HA 0.459 4.579 4.120 0.000 0.000 0.291 257 V C -0.186 175.873 176.094 -0.059 0.000 1.024 257 V CA -0.800 61.456 62.300 -0.072 0.000 0.861 257 V CB 1.401 33.196 31.823 -0.047 0.000 0.985 257 V HN 0.766 nan 8.190 nan 0.000 0.436 258 R N 2.512 122.972 120.500 -0.066 0.000 2.599 258 R HA 0.708 5.048 4.340 0.000 0.000 0.295 258 R C 0.116 176.396 176.300 -0.033 0.000 0.963 258 R CA 0.328 56.400 56.100 -0.047 0.000 0.883 258 R CB 1.944 32.208 30.300 -0.060 0.000 1.171 258 R HN 1.136 nan 8.270 nan 0.000 0.450 259 G N 2.314 111.103 108.800 -0.017 0.000 2.662 259 G HA2 -0.212 3.748 3.960 0.000 0.000 0.686 259 G HA3 -0.212 3.748 3.960 0.000 0.000 0.686 259 G C -1.112 173.788 174.900 -0.000 0.000 1.271 259 G CA -0.857 44.238 45.100 -0.009 0.000 0.816 259 G HN 0.558 nan 8.290 nan 0.000 0.608 260 K N 0.360 120.764 120.400 0.007 0.000 2.382 260 K HA 0.534 4.854 4.320 0.000 0.000 0.286 260 K C 0.461 177.079 176.600 0.031 0.000 1.062 260 K CA 0.751 57.050 56.287 0.020 0.000 1.000 260 K CB -0.097 32.415 32.500 0.020 0.000 0.954 260 K HN 1.524 nan 8.250 nan 0.000 0.470 261 A N 4.258 127.105 122.820 0.045 0.000 2.594 261 A HA 0.330 4.650 4.320 0.000 0.000 0.295 261 A C -2.169 175.488 177.584 0.121 0.000 1.071 261 A CA -0.726 51.353 52.037 0.070 0.000 0.685 261 A CB 0.788 19.810 19.000 0.037 0.000 1.285 261 A HN 0.670 nan 8.150 nan 0.000 0.405 262 Y N 1.264 121.562 120.300 -0.003 0.000 2.335 262 Y HA 0.706 5.256 4.550 0.000 0.000 0.339 262 Y C -0.605 175.296 175.900 0.002 0.000 0.987 262 Y CA -0.461 57.640 58.100 0.001 0.000 1.140 262 Y CB 0.894 39.355 38.460 0.003 0.000 1.173 262 Y HN 0.526 nan 8.280 nan 0.000 0.486 263 I N 5.983 126.397 120.570 -0.260 0.000 2.465 263 I HA 0.351 4.521 4.170 0.000 0.000 0.291 263 I C -0.971 175.006 176.117 -0.234 0.000 1.014 263 I CA -0.733 60.473 61.300 -0.157 0.000 1.093 263 I CB 1.982 39.918 38.000 -0.107 0.000 1.267 263 I HN 0.504 nan 8.210 nan 0.000 0.431 264 Q N 4.223 123.953 119.800 -0.116 0.000 2.312 264 Q HA 0.634 4.974 4.340 0.000 0.000 0.263 264 Q C -0.457 175.467 176.000 -0.126 0.000 0.995 264 Q CA -0.743 54.994 55.803 -0.111 0.000 0.853 264 Q CB 2.674 31.395 28.738 -0.027 0.000 1.300 264 Q HN 0.765 nan 8.270 nan 0.000 0.448 265 T N -2.415 112.043 114.554 -0.159 0.000 2.804 265 T HA 0.373 4.723 4.350 0.000 0.000 0.290 265 T C 0.613 175.151 174.700 -0.270 0.000 1.099 265 T CA -0.893 61.060 62.100 -0.246 0.000 1.011 265 T CB 1.437 70.177 68.868 -0.213 0.000 1.291 265 T HN 0.641 nan 8.240 nan 0.000 0.523 266 R N -0.586 119.680 120.500 -0.390 0.000 2.170 266 R HA -0.144 4.196 4.340 0.000 0.000 0.242 266 R C 1.427 177.622 176.300 -0.175 0.000 1.145 266 R CA 1.583 57.493 56.100 -0.316 0.000 0.984 266 R CB -0.383 29.700 30.300 -0.362 0.000 0.869 266 R HN 0.645 nan 8.270 nan 0.000 0.455 267 H N -1.546 117.484 119.070 -0.067 0.000 2.548 267 H HA 0.285 4.841 4.556 0.000 0.000 0.265 267 H C 1.127 176.424 175.328 -0.051 0.000 0.969 267 H CA 0.842 56.861 56.048 -0.049 0.000 1.155 267 H CB 0.676 30.413 29.762 -0.041 0.000 1.394 267 H HN 0.455 nan 8.280 nan 0.000 0.570 268 G N -0.000 108.809 108.800 0.015 0.000 2.306 268 G HA2 -0.073 3.887 3.960 0.000 0.000 0.262 268 G HA3 -0.073 3.887 3.960 0.000 0.000 0.262 268 G C -0.793 174.064 174.900 -0.072 0.000 1.263 268 G CA -0.404 44.685 45.100 -0.018 0.000 1.088 268 G HN 0.387 nan 8.290 nan 0.000 0.489 269 V N -1.284 118.570 119.914 -0.101 0.000 2.617 269 V HA 0.916 5.036 4.120 0.000 0.000 0.298 269 V C 0.219 176.194 176.094 -0.200 0.000 1.048 269 V CA -0.515 61.648 62.300 -0.229 0.000 0.964 269 V CB 1.421 33.051 31.823 -0.321 0.000 1.004 269 V HN 1.593 nan 8.190 nan 0.000 0.466 270 I N 1.721 122.136 120.570 -0.259 0.000 2.913 270 I HA 0.614 4.784 4.170 0.000 0.000 0.302 270 I C -0.891 175.110 176.117 -0.193 0.000 1.246 270 I CA -0.308 60.894 61.300 -0.164 0.000 1.010 270 I CB 2.502 40.451 38.000 -0.086 0.000 1.259 270 I HN 0.905 nan 8.210 nan 0.000 0.434 271 E N 4.200 124.341 120.200 -0.099 0.000 2.224 271 E HA 0.433 4.783 4.350 0.000 0.000 0.265 271 E C -1.145 175.447 176.600 -0.014 0.000 0.878 271 E CA -0.798 55.574 56.400 -0.046 0.000 0.759 271 E CB 1.863 31.577 29.700 0.024 0.000 1.164 271 E HN 0.595 nan 8.360 nan 0.000 0.414 272 S N 2.637 118.335 115.700 -0.005 0.000 2.610 272 S HA 0.386 4.856 4.470 0.000 0.000 0.273 272 S C -0.142 174.466 174.600 0.012 0.000 1.274 272 S CA -0.888 57.312 58.200 0.000 0.000 1.023 272 S CB 1.377 64.573 63.200 -0.006 0.000 0.962 272 S HN 0.431 nan 8.310 nan 0.000 0.523 273 E N 0.593 120.799 120.200 0.009 0.000 2.288 273 E HA 0.523 4.873 4.350 0.000 0.000 0.268 273 E C 0.212 176.817 176.600 0.008 0.000 0.885 273 E CA -1.175 55.232 56.400 0.012 0.000 0.767 273 E CB 1.695 31.403 29.700 0.013 0.000 1.220 273 E HN 0.751 nan 8.360 nan 0.000 0.427 274 G N 0.000 108.805 108.800 0.008 0.000 5.446 274 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 274 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 274 G CA 0.000 45.103 45.100 0.005 0.000 0.502 274 G HN 0.000 nan 8.290 nan 0.000 0.925