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_V 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 0.000 174.723 174.700 0.039 0.000 0.000 205 T CA 0.000 62.118 62.100 0.030 0.000 0.000 205 T CB 0.000 68.882 68.868 0.023 0.000 0.000 206 N N 1.526 120.255 118.700 0.048 0.000 3.114 206 N HA 0.381 5.121 4.740 0.000 0.000 0.289 206 N C -0.451 175.112 175.510 0.089 0.000 1.519 206 N CA -0.146 52.943 53.050 0.064 0.000 1.026 206 N CB 0.869 39.388 38.487 0.053 0.000 1.306 206 N HN 0.542 nan 8.380 nan 0.000 0.495 207 S N -0.235 115.534 115.700 0.114 0.000 2.693 207 S HA 0.262 4.732 4.470 0.000 0.000 0.276 207 S C 0.049 174.771 174.600 0.204 0.000 1.192 207 S CA -0.665 57.625 58.200 0.151 0.000 0.994 207 S CB 1.294 64.601 63.200 0.179 0.000 1.012 207 S HN 0.337 nan 8.310 nan 0.000 0.550 208 D N 0.676 121.204 120.400 0.214 0.000 2.378 208 D HA 0.340 4.980 4.640 0.000 0.000 0.238 208 D C -0.434 176.007 176.300 0.235 0.000 1.180 208 D CA 0.563 54.672 54.000 0.183 0.000 0.895 208 D CB 0.428 41.324 40.800 0.161 0.000 1.192 208 D HN 0.397 nan 8.370 nan 0.000 0.438 209 F N -1.620 118.330 119.950 0.001 0.000 2.650 209 F HA 0.674 5.201 4.527 -0.000 0.000 0.320 209 F C -1.277 174.454 175.800 -0.116 0.000 1.091 209 F CA -1.033 56.905 58.000 -0.104 0.000 0.962 209 F CB 0.928 39.883 39.000 -0.074 0.000 1.363 209 F HN 0.014 nan 8.300 nan 0.000 0.482 210 V N 1.855 121.753 119.914 -0.026 0.000 2.735 210 V HA 0.596 4.716 4.120 0.000 0.000 0.310 210 V C -0.832 175.318 176.094 0.093 0.000 1.061 210 V CA -0.924 61.329 62.300 -0.078 0.000 0.913 210 V CB 1.852 33.591 31.823 -0.139 0.000 1.005 210 V HN 0.773 nan 8.190 nan 0.000 0.428 211 V N 5.536 125.496 119.914 0.077 0.000 2.398 211 V HA 0.553 4.673 4.120 0.000 0.000 0.286 211 V C -0.494 175.638 176.094 0.064 0.000 1.026 211 V CA -0.318 62.052 62.300 0.116 0.000 0.868 211 V CB 1.437 33.353 31.823 0.156 0.000 0.982 211 V HN 0.690 nan 8.190 nan 0.000 0.443 212 I N 5.014 125.618 120.570 0.056 0.000 2.439 212 I HA 0.452 4.622 4.170 0.000 0.000 0.285 212 I C -0.187 175.966 176.117 0.061 0.000 1.021 212 I CA -0.267 61.061 61.300 0.047 0.000 1.091 212 I CB 1.637 39.645 38.000 0.013 0.000 1.242 212 I HN 0.472 nan 8.210 nan 0.000 0.439 213 K N 5.608 126.065 120.400 0.096 0.000 2.265 213 K HA 0.782 5.102 4.320 0.000 0.000 0.267 213 K C -0.543 176.098 176.600 0.069 0.000 0.994 213 K CA -0.572 55.762 56.287 0.079 0.000 0.860 213 K CB 1.463 34.017 32.500 0.089 0.000 1.099 213 K HN 0.723 nan 8.250 nan 0.000 0.448 214 A N 5.363 128.206 122.820 0.037 0.000 2.409 214 A HA 0.233 4.553 4.320 0.000 0.000 0.267 214 A C 0.589 178.189 177.584 0.027 0.000 1.127 214 A CA -0.338 51.716 52.037 0.028 0.000 0.795 214 A CB 0.016 19.023 19.000 0.012 0.000 1.061 214 A HN 0.928 nan 8.150 nan 0.000 0.502 215 L N 1.560 122.803 121.223 0.033 0.000 2.607 215 L HA 0.212 4.552 4.340 0.000 0.000 0.228 215 L C 0.869 177.748 176.870 0.016 0.000 1.123 215 L CA 0.302 55.158 54.840 0.028 0.000 0.890 215 L CB -0.378 41.710 42.059 0.049 0.000 1.103 215 L HN 0.961 nan 8.230 nan 0.000 0.468 216 E N -2.265 117.942 120.200 0.012 0.000 2.454 216 E HA 0.276 4.626 4.350 0.000 0.000 0.279 216 E C -1.471 175.131 176.600 0.002 0.000 1.029 216 E CA -0.975 55.429 56.400 0.006 0.000 0.831 216 E CB 1.042 30.745 29.700 0.006 0.000 1.405 216 E HN -0.244 nan 8.360 nan 0.000 0.463 217 D N -0.324 120.076 120.400 -0.000 0.000 2.372 217 D HA 0.357 4.997 4.640 0.000 0.000 0.243 217 D C 0.863 177.160 176.300 -0.006 0.000 1.121 217 D CA 1.758 55.757 54.000 -0.003 0.000 0.898 217 D CB 1.081 41.879 40.800 -0.003 0.000 1.202 217 D HN 0.838 nan 8.370 nan 0.000 0.428 218 G N 0.549 109.343 108.800 -0.010 0.000 2.147 218 G HA2 -0.239 3.721 3.960 0.000 0.000 0.244 218 G HA3 -0.239 3.721 3.960 0.000 0.000 0.244 218 G C 0.302 175.190 174.900 -0.020 0.000 1.005 218 G CA 0.089 45.180 45.100 -0.015 0.000 0.713 218 G HN 0.477 nan 8.290 nan 0.000 0.515 219 V N 1.065 120.969 119.914 -0.018 0.000 2.655 219 V HA 0.199 4.319 4.120 0.000 0.000 0.300 219 V C 0.710 176.780 176.094 -0.040 0.000 1.044 219 V CA 0.061 62.347 62.300 -0.023 0.000 1.095 219 V CB 1.093 32.908 31.823 -0.012 0.000 0.952 219 V HN 0.441 nan 8.190 nan 0.000 0.485 220 N N 3.102 121.767 118.700 -0.058 0.000 2.372 220 N HA 0.462 5.202 4.740 0.000 0.000 0.285 220 N C -1.246 174.198 175.510 -0.110 0.000 1.008 220 N CA -0.447 52.548 53.050 -0.092 0.000 0.880 220 N CB 2.378 40.797 38.487 -0.113 0.000 1.239 220 N HN 0.367 nan 8.380 nan 0.000 0.484 221 V N 4.398 124.244 119.914 -0.113 0.000 2.334 221 V HA 0.452 4.572 4.120 0.000 0.000 0.281 221 V C 0.163 176.159 176.094 -0.163 0.000 1.016 221 V CA -0.529 61.704 62.300 -0.112 0.000 0.832 221 V CB 1.020 32.807 31.823 -0.061 0.000 0.999 221 V HN 0.515 nan 8.190 nan 0.000 0.439 222 I N 4.131 124.558 120.570 -0.238 0.000 2.378 222 I HA 0.548 4.718 4.170 0.000 0.000 0.291 222 I C 0.837 176.774 176.117 -0.301 0.000 0.992 222 I CA -0.381 60.692 61.300 -0.379 0.000 1.154 222 I CB 1.833 39.411 38.000 -0.702 0.000 1.315 222 I HN 0.671 nan 8.210 nan 0.000 0.448 223 G N 6.711 115.322 108.800 -0.315 0.000 2.338 223 G HA2 0.590 4.550 3.960 0.000 0.000 0.298 223 G HA3 0.590 4.550 3.960 0.000 0.000 0.298 223 G C -0.843 173.923 174.900 -0.224 0.000 1.140 223 G CA -0.349 44.592 45.100 -0.265 0.000 0.860 223 G HN 0.296 nan 8.290 nan 0.000 0.470 224 L N 1.816 123.102 121.223 0.106 0.000 2.309 224 L HA 0.410 4.750 4.340 0.000 0.000 0.282 224 L C 1.187 178.273 176.870 0.360 0.000 1.036 224 L CA -0.584 54.418 54.840 0.270 0.000 0.806 224 L CB 1.737 43.957 42.059 0.268 0.000 1.220 224 L HN 0.669 nan 8.230 nan 0.000 0.429 225 T N 0.076 114.859 114.554 0.382 0.000 2.928 225 T HA 0.224 4.574 4.350 0.000 0.000 0.305 225 T C 0.305 175.115 174.700 0.184 0.000 1.035 225 T CA -0.613 61.676 62.100 0.315 0.000 1.145 225 T CB 0.438 69.444 68.868 0.230 0.000 0.963 225 T HN 0.587 nan 8.240 nan 0.000 0.545 226 R N 1.637 122.215 120.500 0.131 0.000 2.490 226 R HA 0.534 4.874 4.340 0.000 0.000 0.280 226 R C 0.689 177.009 176.300 0.033 0.000 1.077 226 R CA 0.758 56.895 56.100 0.062 0.000 1.065 226 R CB -0.218 30.091 30.300 0.015 0.000 1.003 226 R HN 1.191 nan 8.270 nan 0.000 0.470 227 G N 1.183 109.995 108.800 0.021 0.000 2.316 227 G HA2 -0.005 3.955 3.960 0.000 0.000 0.349 227 G HA3 -0.005 3.955 3.960 0.000 0.000 0.349 227 G C 0.054 174.965 174.900 0.018 0.000 1.274 227 G CA -0.187 44.920 45.100 0.012 0.000 1.018 227 G HN 0.701 nan 8.290 nan 0.000 0.486 228 A N -0.784 122.045 122.820 0.014 0.000 1.969 228 A HA 0.297 4.617 4.320 0.000 0.000 0.218 228 A C 1.100 178.695 177.584 0.018 0.000 1.169 228 A CA 2.520 54.564 52.037 0.013 0.000 0.635 228 A CB -0.390 18.616 19.000 0.009 0.000 0.810 228 A HN 0.898 nan 8.150 nan 0.000 0.445 229 D N -0.508 119.907 120.400 0.026 0.000 2.210 229 D HA 0.447 5.087 4.640 0.000 0.000 0.249 229 D C -0.911 175.418 176.300 0.048 0.000 1.078 229 D CA 0.260 54.278 54.000 0.031 0.000 0.875 229 D CB 0.952 41.773 40.800 0.034 0.000 1.175 229 D HN -0.005 nan 8.370 nan 0.000 0.440 230 T N 4.378 118.956 114.554 0.041 0.000 2.864 230 T HA 0.536 4.886 4.350 0.000 0.000 0.310 230 T C -0.242 174.479 174.700 0.036 0.000 1.040 230 T CA -0.800 61.337 62.100 0.061 0.000 0.977 230 T CB 0.500 69.399 68.868 0.052 0.000 0.976 230 T HN 0.475 nan 8.240 nan 0.000 0.459 231 R N 1.031 121.581 120.500 0.084 0.000 2.781 231 R HA 0.702 5.042 4.340 0.000 0.000 0.269 231 R C -1.552 174.882 176.300 0.223 0.000 1.025 231 R CA -1.039 55.076 56.100 0.026 0.000 0.914 231 R CB 0.854 31.164 30.300 0.016 0.000 1.236 231 R HN 0.138 nan 8.270 nan 0.000 0.465 232 F N 2.354 122.327 119.950 0.037 0.000 2.445 232 F HA 0.228 4.755 4.527 0.000 0.000 0.359 232 F C 1.166 176.979 175.800 0.023 0.000 1.101 232 F CA -0.852 57.137 58.000 -0.017 0.000 1.177 232 F CB 0.768 39.744 39.000 -0.041 0.000 1.110 232 F HN 0.805 nan 8.300 nan 0.000 0.522 233 H N -0.673 118.553 119.070 0.261 0.000 2.740 233 H HA 0.271 4.827 4.556 0.000 0.000 0.265 233 H C -0.351 175.107 175.328 0.218 0.000 0.978 233 H CA 0.122 56.286 56.048 0.193 0.000 1.198 233 H CB 0.179 30.037 29.762 0.160 0.000 1.467 233 H HN 0.566 nan 8.280 nan 0.000 0.511 234 H N -0.349 118.569 119.070 -0.253 0.000 3.123 234 H HA 0.453 5.009 4.556 0.000 0.000 0.346 234 H C -1.669 173.547 175.328 -0.187 0.000 1.138 234 H CA -0.713 55.261 56.048 -0.123 0.000 1.273 234 H CB 1.929 31.677 29.762 -0.024 0.000 1.926 234 H HN 0.162 nan 8.280 nan 0.000 0.524 235 S N 3.442 118.703 115.700 -0.732 0.000 2.596 235 S HA 0.347 4.817 4.470 0.000 0.000 0.318 235 S C -1.024 173.198 174.600 -0.631 0.000 1.097 235 S CA -0.698 57.185 58.200 -0.530 0.000 1.080 235 S CB 0.849 63.858 63.200 -0.318 0.000 0.991 235 S HN 0.618 nan 8.310 nan 0.000 0.471 236 E N 3.734 123.753 120.200 -0.303 0.000 2.146 236 E HA 0.359 4.709 4.350 0.000 0.000 0.282 236 E C -0.984 175.572 176.600 -0.073 0.000 0.989 236 E CA -0.322 56.029 56.400 -0.081 0.000 0.799 236 E CB 0.650 30.425 29.700 0.124 0.000 1.088 236 E HN 0.501 nan 8.360 nan 0.000 0.397 237 K N 4.122 124.488 120.400 -0.057 0.000 2.248 237 K HA 0.361 4.681 4.320 0.000 0.000 0.281 237 K C -0.595 175.993 176.600 -0.019 0.000 1.054 237 K CA -0.248 56.013 56.287 -0.044 0.000 0.903 237 K CB 0.788 33.263 32.500 -0.042 0.000 1.077 237 K HN 0.459 nan 8.250 nan 0.000 0.474 238 L N 3.244 124.456 121.223 -0.018 0.000 2.296 238 L HA 0.331 4.671 4.340 0.000 0.000 0.286 238 L C -0.161 176.705 176.870 -0.007 0.000 1.023 238 L CA -0.965 53.870 54.840 -0.008 0.000 0.812 238 L CB 1.258 43.314 42.059 -0.005 0.000 1.223 238 L HN 0.547 nan 8.230 nan 0.000 0.421 239 D N 2.058 122.456 120.400 -0.004 0.000 2.387 239 D HA 0.138 4.778 4.640 0.000 0.000 0.251 239 D C 0.054 176.353 176.300 -0.001 0.000 1.141 239 D CA -0.440 53.558 54.000 -0.003 0.000 0.987 239 D CB 1.056 41.854 40.800 -0.003 0.000 1.116 239 D HN 0.264 nan 8.370 nan 0.000 0.491 240 K N 0.088 120.487 120.400 -0.001 0.000 2.472 240 K HA 0.192 4.512 4.320 0.000 0.000 0.280 240 K C 0.902 177.501 176.600 -0.002 0.000 1.028 240 K CA 0.853 57.140 56.287 -0.000 0.000 1.045 240 K CB -0.009 32.490 32.500 -0.001 0.000 0.902 240 K HN 0.614 nan 8.250 nan 0.000 0.478 241 G N 3.117 111.916 108.800 -0.002 0.000 2.258 241 G HA2 -0.254 3.706 3.960 0.000 0.000 0.233 241 G HA3 -0.254 3.706 3.960 0.000 0.000 0.233 241 G C -0.306 174.592 174.900 -0.003 0.000 1.006 241 G CA 0.043 45.139 45.100 -0.007 0.000 0.620 241 G HN 0.685 nan 8.290 nan 0.000 0.511 242 E N 0.253 120.453 120.200 0.000 0.000 2.398 242 E HA 0.458 4.808 4.350 0.000 0.000 0.263 242 E C -0.245 176.360 176.600 0.009 0.000 1.046 242 E CA -0.070 56.331 56.400 0.002 0.000 0.908 242 E CB 1.967 31.668 29.700 0.002 0.000 0.963 242 E HN 0.160 nan 8.360 nan 0.000 0.431 243 V N 3.568 123.487 119.914 0.009 0.000 2.495 243 V HA 0.289 4.409 4.120 0.000 0.000 0.298 243 V C -0.666 175.436 176.094 0.013 0.000 1.031 243 V CA -0.796 61.515 62.300 0.018 0.000 0.871 243 V CB 1.500 33.335 31.823 0.020 0.000 0.988 243 V HN 0.432 nan 8.190 nan 0.000 0.432 244 L N 6.335 127.568 121.223 0.017 0.000 2.341 244 L HA 0.726 5.066 4.340 0.000 0.000 0.278 244 L C -0.882 176.000 176.870 0.019 0.000 1.005 244 L CA 0.038 54.883 54.840 0.010 0.000 0.818 244 L CB 1.575 43.638 42.059 0.006 0.000 1.259 244 L HN 0.563 nan 8.230 nan 0.000 0.418 245 I N 5.231 125.803 120.570 0.004 0.000 2.382 245 I HA 0.726 4.896 4.170 0.000 0.000 0.286 245 I C -0.314 175.800 176.117 -0.004 0.000 1.002 245 I CA -0.150 61.164 61.300 0.023 0.000 1.135 245 I CB 1.740 39.716 38.000 -0.040 0.000 1.288 245 I HN 0.695 nan 8.210 nan 0.000 0.448 246 A N 5.952 128.787 122.820 0.026 0.000 2.343 246 A HA 0.695 5.015 4.320 0.000 0.000 0.308 246 A C -0.624 176.927 177.584 -0.055 0.000 1.092 246 A CA -0.615 51.401 52.037 -0.035 0.000 0.751 246 A CB 1.048 20.004 19.000 -0.074 0.000 1.203 246 A HN 0.659 nan 8.150 nan 0.000 0.452 247 Q N 0.599 120.374 119.800 -0.042 0.000 2.260 247 Q HA 0.465 4.805 4.340 0.000 0.000 0.238 247 Q C -1.141 174.775 176.000 -0.141 0.000 0.948 247 Q CA -0.235 55.555 55.803 -0.022 0.000 0.895 247 Q CB 1.005 29.776 28.738 0.054 0.000 1.218 247 Q HN 0.656 nan 8.270 nan 0.000 0.470 248 F N 0.774 120.780 119.950 0.092 0.000 2.399 248 F HA 0.254 4.781 4.527 0.000 0.000 0.342 248 F C 0.957 176.796 175.800 0.065 0.000 1.106 248 F CA 0.068 58.111 58.000 0.073 0.000 1.196 248 F CB 1.099 40.130 39.000 0.052 0.000 1.163 248 F HN 0.487 nan 8.300 nan 0.000 0.547 249 T N -1.990 112.717 114.554 0.256 0.000 2.754 249 T HA 0.248 4.599 4.350 0.000 0.000 0.296 249 T C 0.695 175.445 174.700 0.084 0.000 1.205 249 T CA -0.753 61.436 62.100 0.147 0.000 1.009 249 T CB 1.342 70.292 68.868 0.137 0.000 1.368 249 T HN 0.642 nan 8.240 nan 0.000 0.509 250 E N -0.306 119.900 120.200 0.010 0.000 2.171 250 E HA -0.259 4.091 4.350 0.000 0.000 0.197 250 E C 1.168 177.560 176.600 -0.347 0.000 0.997 250 E CA 1.773 58.069 56.400 -0.173 0.000 0.810 250 E CB -0.175 29.374 29.700 -0.251 0.000 0.738 250 E HN 0.759 nan 8.360 nan 0.000 0.467 251 H N -1.749 117.322 119.070 0.003 0.000 2.648 251 H HA 0.220 4.776 4.556 0.000 0.000 0.265 251 H C -0.379 174.959 175.328 0.017 0.000 0.961 251 H CA 0.661 56.673 56.048 -0.061 0.000 1.185 251 H CB 1.125 30.770 29.762 -0.194 0.000 1.449 251 H HN -0.116 nan 8.280 nan 0.000 0.523 252 T N -0.011 114.677 114.554 0.224 0.000 2.864 252 T HA 0.190 4.540 4.350 0.000 0.000 0.299 252 T C 0.451 175.366 174.700 0.360 0.000 1.011 252 T CA -0.464 61.849 62.100 0.355 0.000 0.975 252 T CB 1.277 70.374 68.868 0.381 0.000 0.962 252 T HN 0.280 nan 8.240 nan 0.000 0.448 253 S N 1.025 116.901 115.700 0.294 0.000 2.559 253 S HA 0.665 5.135 4.470 0.000 0.000 0.226 253 S C 0.508 175.197 174.600 0.148 0.000 1.000 253 S CA -0.321 57.988 58.200 0.183 0.000 0.948 253 S CB 0.491 63.721 63.200 0.050 0.000 0.870 253 S HN 0.855 nan 8.310 nan 0.000 0.497 254 A N 0.740 123.761 122.820 0.334 0.000 2.594 254 A HA 0.801 5.121 4.320 0.000 0.000 0.295 254 A C -1.490 176.294 177.584 0.334 0.000 1.071 254 A CA -0.736 51.508 52.037 0.346 0.000 0.685 254 A CB 1.065 20.166 19.000 0.169 0.000 1.285 254 A HN 0.369 nan 8.150 nan 0.000 0.405 255 I N 1.055 121.792 120.570 0.278 0.000 2.533 255 I HA 0.447 4.617 4.170 0.000 0.000 0.290 255 I C -0.338 175.796 176.117 0.028 0.000 1.056 255 I CA -0.467 60.883 61.300 0.084 0.000 1.057 255 I CB 2.362 40.347 38.000 -0.026 0.000 1.240 255 I HN 0.677 nan 8.210 nan 0.000 0.423 256 K N 5.452 125.810 120.400 -0.071 0.000 2.270 256 K HA 0.736 5.056 4.320 0.000 0.000 0.255 256 K C -1.663 174.868 176.600 -0.115 0.000 0.936 256 K CA -0.553 55.682 56.287 -0.086 0.000 0.809 256 K CB 2.190 34.605 32.500 -0.142 0.000 1.131 256 K HN 0.381 nan 8.250 nan 0.000 0.427 257 V N 4.889 124.761 119.914 -0.069 0.000 2.409 257 V HA 0.473 4.593 4.120 0.000 0.000 0.291 257 V C -0.570 175.493 176.094 -0.052 0.000 1.020 257 V CA -0.830 61.431 62.300 -0.064 0.000 0.848 257 V CB 1.409 33.208 31.823 -0.040 0.000 0.990 257 V HN 0.761 nan 8.190 nan 0.000 0.430 258 R N 3.099 123.563 120.500 -0.060 0.000 2.494 258 R HA 0.800 5.140 4.340 0.000 0.000 0.305 258 R C 0.237 176.519 176.300 -0.029 0.000 0.959 258 R CA -0.213 55.862 56.100 -0.040 0.000 0.864 258 R CB 2.043 32.315 30.300 -0.047 0.000 1.159 258 R HN 1.121 nan 8.270 nan 0.000 0.446 259 G N 1.804 110.595 108.800 -0.015 0.000 2.612 259 G HA2 -0.200 3.760 3.960 0.000 0.000 0.686 259 G HA3 -0.200 3.760 3.960 0.000 0.000 0.686 259 G C -1.164 173.736 174.900 -0.000 0.000 1.274 259 G CA -0.984 44.111 45.100 -0.008 0.000 0.849 259 G HN 0.529 nan 8.290 nan 0.000 0.595 260 K N 0.302 120.707 120.400 0.008 0.000 2.378 260 K HA 0.587 4.907 4.320 0.000 0.000 0.288 260 K C 0.373 176.991 176.600 0.031 0.000 1.057 260 K CA 0.520 56.819 56.287 0.019 0.000 0.971 260 K CB 0.143 32.656 32.500 0.022 0.000 0.975 260 K HN 1.544 nan 8.250 nan 0.000 0.475 261 A N 4.261 127.106 122.820 0.041 0.000 2.594 261 A HA 0.336 4.656 4.320 0.000 0.000 0.295 261 A C -2.168 175.479 177.584 0.104 0.000 1.071 261 A CA -0.722 51.353 52.037 0.064 0.000 0.685 261 A CB 0.821 19.841 19.000 0.033 0.000 1.285 261 A HN 0.714 nan 8.150 nan 0.000 0.405 262 Y N 1.170 121.469 120.300 -0.002 0.000 2.328 262 Y HA 0.714 5.264 4.550 0.000 0.000 0.337 262 Y C -0.606 175.294 175.900 0.000 0.000 1.008 262 Y CA -0.360 57.740 58.100 0.001 0.000 1.129 262 Y CB 0.914 39.375 38.460 0.002 0.000 1.185 262 Y HN 0.538 nan 8.280 nan 0.000 0.476 263 I N 5.867 126.306 120.570 -0.218 0.000 2.509 263 I HA 0.356 4.526 4.170 0.000 0.000 0.293 263 I C -1.108 174.913 176.117 -0.160 0.000 1.020 263 I CA -0.764 60.471 61.300 -0.108 0.000 1.088 263 I CB 2.098 40.046 38.000 -0.086 0.000 1.267 263 I HN 0.510 nan 8.210 nan 0.000 0.430 264 Q N 4.376 124.140 119.800 -0.059 0.000 2.340 264 Q HA 0.598 4.938 4.340 0.000 0.000 0.268 264 Q C -0.581 175.352 176.000 -0.111 0.000 1.031 264 Q CA -0.799 54.964 55.803 -0.067 0.000 0.804 264 Q CB 2.760 31.506 28.738 0.013 0.000 1.286 264 Q HN 0.764 nan 8.270 nan 0.000 0.448 265 T N -2.468 112.000 114.554 -0.143 0.000 2.831 265 T HA 0.360 4.710 4.350 0.000 0.000 0.287 265 T C 0.733 175.276 174.700 -0.263 0.000 1.070 265 T CA -0.903 61.056 62.100 -0.236 0.000 1.010 265 T CB 1.525 70.273 68.868 -0.200 0.000 1.264 265 T HN 0.677 nan 8.240 nan 0.000 0.532 266 R N -0.403 119.867 120.500 -0.383 0.000 2.170 266 R HA -0.168 4.172 4.340 0.000 0.000 0.242 266 R C 1.295 177.471 176.300 -0.207 0.000 1.145 266 R CA 1.700 57.600 56.100 -0.332 0.000 0.984 266 R CB -0.444 29.611 30.300 -0.408 0.000 0.869 266 R HN 0.695 nan 8.270 nan 0.000 0.455 267 H N -1.404 117.629 119.070 -0.061 0.000 2.539 267 H HA 0.308 4.864 4.556 0.000 0.000 0.269 267 H C 1.053 176.354 175.328 -0.045 0.000 0.980 267 H CA 0.850 56.871 56.048 -0.044 0.000 1.152 267 H CB 0.798 30.538 29.762 -0.035 0.000 1.407 267 H HN 0.481 nan 8.280 nan 0.000 0.564 268 G N 0.113 108.926 108.800 0.022 0.000 2.298 268 G HA2 -0.067 3.893 3.960 0.000 0.000 0.309 268 G HA3 -0.067 3.893 3.960 0.000 0.000 0.309 268 G C -0.861 174.007 174.900 -0.053 0.000 1.279 268 G CA -0.449 44.647 45.100 -0.007 0.000 1.042 268 G HN 0.309 nan 8.290 nan 0.000 0.480 269 V N -1.357 118.507 119.914 -0.083 0.000 2.567 269 V HA 0.878 4.998 4.120 0.000 0.000 0.289 269 V C 0.309 176.288 176.094 -0.192 0.000 1.049 269 V CA -0.594 61.586 62.300 -0.199 0.000 0.969 269 V CB 1.291 32.959 31.823 -0.258 0.000 0.995 269 V HN 1.400 nan 8.190 nan 0.000 0.471 270 I N 1.997 122.419 120.570 -0.247 0.000 2.894 270 I HA 0.603 4.773 4.170 0.000 0.000 0.302 270 I C -0.675 175.306 176.117 -0.226 0.000 1.188 270 I CA -0.322 60.873 61.300 -0.176 0.000 1.014 270 I CB 2.531 40.478 38.000 -0.089 0.000 1.242 270 I HN 0.866 nan 8.210 nan 0.000 0.430 271 E N 3.936 124.050 120.200 -0.143 0.000 2.199 271 E HA 0.426 4.776 4.350 0.000 0.000 0.265 271 E C -1.092 175.483 176.600 -0.041 0.000 0.882 271 E CA -0.704 55.638 56.400 -0.097 0.000 0.759 271 E CB 1.721 31.389 29.700 -0.053 0.000 1.148 271 E HN 0.612 nan 8.360 nan 0.000 0.412 272 S N 2.734 118.419 115.700 -0.025 0.000 2.610 272 S HA 0.373 4.843 4.470 0.000 0.000 0.273 272 S C -0.089 174.512 174.600 0.002 0.000 1.274 272 S CA -0.820 57.373 58.200 -0.011 0.000 1.023 272 S CB 1.425 64.619 63.200 -0.011 0.000 0.962 272 S HN 0.422 nan 8.310 nan 0.000 0.523 273 E N 0.242 120.443 120.200 0.002 0.000 2.248 273 E HA 0.587 4.937 4.350 0.000 0.000 0.267 273 E C -0.095 176.508 176.600 0.006 0.000 0.877 273 E CA -1.032 55.373 56.400 0.008 0.000 0.759 273 E CB 2.175 31.880 29.700 0.008 0.000 1.182 273 E HN 0.786 nan 8.360 nan 0.000 0.418 274 G N 0.000 108.804 108.800 0.007 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