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 3jth_1_B DATA FIRST_RESID 205 DATA SEQUENCE DXEQNSAKAV VLLKAXANER RLQILCXLHN QELSVGELCA KLQLSQSALS DATA SEQUENCE QHLAWLRRDG LVTTRKEAQT VYYTLKSEEV KAXIKLLHSL YC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 205 D C 0.000 176.306 176.300 0.009 0.000 2.045 205 D CA 0.000 54.005 54.000 0.008 0.000 0.868 205 D CB 0.000 40.804 40.800 0.007 0.000 0.688 208 Q N 0.941 120.748 119.800 0.011 0.000 2.079 208 Q HA -0.025 4.276 4.340 -0.066 0.000 0.200 208 Q C 1.619 177.627 176.000 0.014 0.000 0.974 208 Q CA 1.302 57.112 55.803 0.011 0.000 0.840 208 Q CB -0.027 28.717 28.738 0.009 0.000 0.898 208 Q HN 0.135 nan 8.270 nan 0.000 0.430 209 N N 0.348 119.057 118.700 0.014 0.000 2.250 209 N HA -0.088 4.613 4.740 -0.066 0.000 0.181 209 N C 2.024 177.546 175.510 0.019 0.000 1.017 209 N CA 1.486 54.546 53.050 0.016 0.000 0.866 209 N CB -0.166 38.331 38.487 0.015 0.000 0.985 209 N HN 0.250 nan 8.380 nan 0.000 0.429 210 S N 0.941 116.652 115.700 0.018 0.000 2.382 210 S HA -0.042 4.389 4.470 -0.066 0.000 0.228 210 S C 2.156 176.770 174.600 0.024 0.000 1.027 210 S CA 1.106 59.318 58.200 0.021 0.000 0.991 210 S CB -0.342 62.870 63.200 0.019 0.000 0.823 210 S HN 0.308 nan 8.310 nan 0.000 0.469 211 A N 2.473 125.306 122.820 0.022 0.000 1.877 211 A HA -0.043 4.237 4.320 -0.066 0.000 0.216 211 A C 2.282 179.882 177.584 0.027 0.000 1.186 211 A CA 1.555 53.606 52.037 0.023 0.000 0.620 211 A CB -0.588 18.423 19.000 0.019 0.000 0.822 211 A HN 0.612 nan 8.150 nan 0.000 0.443 212 K N -0.255 120.160 120.400 0.025 0.000 2.057 212 K HA -0.021 4.259 4.320 -0.066 0.000 0.206 212 K C 2.304 178.925 176.600 0.035 0.000 1.050 212 K CA 1.073 57.377 56.287 0.028 0.000 0.935 212 K CB -0.314 32.200 32.500 0.023 0.000 0.715 212 K HN 0.432 nan 8.250 nan 0.000 0.439 213 A N 1.160 124.000 122.820 0.034 0.000 1.898 213 A HA -0.110 4.171 4.320 -0.066 0.000 0.216 213 A C 2.395 180.006 177.584 0.045 0.000 1.181 213 A CA 1.279 53.339 52.037 0.038 0.000 0.620 213 A CB -0.691 18.329 19.000 0.033 0.000 0.819 213 A HN 0.061 nan 8.150 nan 0.000 0.442 214 V N -0.270 119.669 119.914 0.043 0.000 2.392 214 V HA -0.242 3.839 4.120 -0.066 0.000 0.249 214 V C 2.568 178.701 176.094 0.065 0.000 1.059 214 V CA 2.013 64.343 62.300 0.049 0.000 1.051 214 V CB -0.667 31.181 31.823 0.042 0.000 0.658 214 V HN 0.379 nan 8.190 nan 0.000 0.455 215 V N -0.710 119.242 119.914 0.064 0.000 2.407 215 V HA -0.218 3.863 4.120 -0.066 0.000 0.248 215 V C 2.313 178.470 176.094 0.105 0.000 1.055 215 V CA 1.567 63.915 62.300 0.081 0.000 1.049 215 V CB -0.453 31.404 31.823 0.057 0.000 0.662 215 V HN 0.384 nan 8.190 nan 0.000 0.455 216 L N -0.830 120.444 121.223 0.085 0.000 2.056 216 L HA -0.069 4.232 4.340 -0.066 0.000 0.207 216 L C 2.196 179.122 176.870 0.093 0.000 1.078 216 L CA 1.703 56.598 54.840 0.091 0.000 0.749 216 L CB -0.823 41.278 42.059 0.071 0.000 0.901 216 L HN 0.226 nan 8.230 nan 0.000 0.433 217 L N -1.003 120.265 121.223 0.075 0.000 2.046 217 L HA -0.234 4.066 4.340 -0.066 0.000 0.208 217 L C 2.552 179.459 176.870 0.062 0.000 1.077 217 L CA 1.180 56.057 54.840 0.061 0.000 0.747 217 L CB -0.621 41.468 42.059 0.050 0.000 0.896 217 L HN 0.241 nan 8.230 nan 0.000 0.432 218 K N 0.421 120.876 120.400 0.092 0.000 2.057 218 K HA -0.029 4.252 4.320 -0.066 0.000 0.207 218 K C 1.238 177.907 176.600 0.114 0.000 1.049 218 K CA 0.905 57.258 56.287 0.110 0.000 0.931 218 K CB -0.247 32.359 32.500 0.177 0.000 0.714 218 K HN 0.269 nan 8.250 nan 0.000 0.440 222 N N 0.388 118.992 118.700 -0.160 0.000 2.537 222 N HA 0.178 4.879 4.740 -0.066 0.000 0.281 222 N C 0.365 175.765 175.510 -0.183 0.000 1.097 222 N CA -0.213 52.724 53.050 -0.188 0.000 0.964 222 N CB 1.540 39.867 38.487 -0.268 0.000 1.588 222 N HN 0.092 nan 8.380 nan 0.000 0.511 223 E N 2.002 122.101 120.200 -0.168 0.000 2.068 223 E HA -0.225 4.086 4.350 -0.066 0.000 0.207 223 E C 1.503 177.971 176.600 -0.221 0.000 1.032 223 E CA 2.058 58.356 56.400 -0.170 0.000 0.839 223 E CB 0.018 29.630 29.700 -0.146 0.000 0.758 223 E HN 0.550 nan 8.360 nan 0.000 0.457 224 R N 0.376 120.670 120.500 -0.344 0.000 2.083 224 R HA -0.004 4.297 4.340 -0.066 0.000 0.237 224 R C 2.227 178.286 176.300 -0.402 0.000 1.137 224 R CA 1.527 57.324 56.100 -0.506 0.000 0.951 224 R CB -0.045 29.568 30.300 -1.144 0.000 0.851 224 R HN 0.079 nan 8.270 nan 0.000 0.434 225 R N -0.355 119.935 120.500 -0.349 0.000 2.096 225 R HA -0.132 4.169 4.340 -0.066 0.000 0.235 225 R C 2.094 178.337 176.300 -0.095 0.000 1.127 225 R CA 1.242 57.247 56.100 -0.159 0.000 0.968 225 R CB -0.514 29.706 30.300 -0.132 0.000 0.861 225 R HN 0.173 nan 8.270 nan 0.000 0.440 226 L N 1.483 122.640 121.223 -0.110 0.000 2.027 226 L HA -0.158 4.143 4.340 -0.066 0.000 0.206 226 L C 2.087 178.928 176.870 -0.047 0.000 1.074 226 L CA 1.730 56.535 54.840 -0.060 0.000 0.745 226 L CB -0.417 41.601 42.059 -0.069 0.000 0.898 226 L HN 0.082 nan 8.230 nan 0.000 0.433 227 Q N -0.561 119.191 119.800 -0.080 0.000 2.096 227 Q HA -0.223 4.078 4.340 -0.066 0.000 0.204 227 Q C 2.239 178.215 176.000 -0.039 0.000 0.982 227 Q CA 2.284 58.051 55.803 -0.060 0.000 0.850 227 Q CB -0.285 28.400 28.738 -0.087 0.000 0.901 227 Q HN 0.560 nan 8.270 nan 0.000 0.422 228 I N 0.439 120.974 120.570 -0.058 0.000 2.127 228 I HA -0.325 3.806 4.170 -0.066 0.000 0.241 228 I C 2.180 178.301 176.117 0.006 0.000 1.075 228 I CA 1.246 62.523 61.300 -0.039 0.000 1.334 228 I CB -0.375 37.593 38.000 -0.054 0.000 1.040 228 I HN 0.222 nan 8.210 nan 0.000 0.405 229 L N 0.120 121.357 121.223 0.023 0.000 2.079 229 L HA -0.205 4.095 4.340 -0.066 0.000 0.210 229 L C 1.808 178.730 176.870 0.087 0.000 1.081 229 L CA 0.676 55.554 54.840 0.063 0.000 0.752 229 L CB -0.602 41.497 42.059 0.067 0.000 0.896 229 L HN 0.376 nan 8.230 nan 0.000 0.433 233 H N 2.684 121.773 119.070 0.031 0.000 3.082 233 H HA 0.076 4.592 4.556 -0.066 0.000 0.275 233 H C 0.129 175.464 175.328 0.012 0.000 1.032 233 H CA 1.330 57.391 56.048 0.021 0.000 1.477 233 H CB 0.350 30.119 29.762 0.012 0.000 1.520 233 H HN 0.279 nan 8.280 nan 0.000 0.521 234 N N 3.685 122.327 118.700 -0.097 0.000 2.726 234 N HA -0.250 4.450 4.740 -0.066 0.000 0.253 234 N C -1.283 174.253 175.510 0.044 0.000 1.059 234 N CA 1.115 54.165 53.050 -0.001 0.000 0.701 234 N CB -0.634 37.929 38.487 0.126 0.000 0.899 234 N HN 0.857 nan 8.380 nan 0.000 0.548 235 Q N -1.537 118.282 119.800 0.032 0.000 3.404 235 Q HA 0.037 4.337 4.340 -0.066 0.000 0.168 235 Q C -1.172 174.869 176.000 0.068 0.000 0.885 235 Q CA -0.606 55.225 55.803 0.047 0.000 1.364 235 Q CB -0.313 28.459 28.738 0.056 0.000 1.432 235 Q HN 0.323 nan 8.270 nan 0.000 0.656 236 E N 3.516 123.756 120.200 0.066 0.000 2.529 236 E HA 0.198 4.508 4.350 -0.066 0.000 0.259 236 E C -1.000 175.707 176.600 0.178 0.000 0.966 236 E CA 0.483 56.951 56.400 0.114 0.000 0.937 236 E CB 0.605 30.349 29.700 0.074 0.000 0.923 236 E HN 0.556 nan 8.360 nan 0.000 0.468 237 L N 2.878 124.240 121.223 0.232 0.000 2.371 237 L HA 0.329 4.629 4.340 -0.066 0.000 0.262 237 L C 0.048 177.067 176.870 0.249 0.000 1.006 237 L CA -0.906 54.070 54.840 0.227 0.000 0.818 237 L CB 2.125 44.258 42.059 0.123 0.000 1.354 237 L HN 0.570 nan 8.230 nan 0.000 0.415 238 S N 0.143 115.911 115.700 0.113 0.000 2.669 238 S HA 0.343 4.774 4.470 -0.066 0.000 0.270 238 S C 0.989 175.575 174.600 -0.024 0.000 1.225 238 S CA -0.808 57.321 58.200 -0.118 0.000 0.991 238 S CB 1.605 64.588 63.200 -0.361 0.000 0.987 238 S HN 0.318 nan 8.310 nan 0.000 0.552 239 V N 1.804 121.701 119.914 -0.029 0.000 2.343 239 V HA -0.043 4.038 4.120 -0.066 0.000 0.247 239 V C 2.779 178.841 176.094 -0.055 0.000 1.051 239 V CA 2.252 64.515 62.300 -0.061 0.000 1.036 239 V CB -1.868 29.941 31.823 -0.024 0.000 0.654 239 V HN 1.049 nan 8.190 nan 0.000 0.451 240 G N -0.240 108.530 108.800 -0.050 0.000 2.440 240 G HA2 -0.242 3.679 3.960 -0.066 0.000 0.218 240 G HA3 -0.242 3.679 3.960 -0.066 0.000 0.218 240 G C 1.461 176.349 174.900 -0.020 0.000 1.154 240 G CA 0.929 46.009 45.100 -0.033 0.000 0.767 240 G HN 0.592 nan 8.290 nan 0.000 0.552 241 E N -0.070 120.122 120.200 -0.012 0.000 2.106 241 E HA 0.009 4.320 4.350 -0.066 0.000 0.192 241 E C 2.536 179.136 176.600 0.000 0.000 0.984 241 E CA 0.321 56.726 56.400 0.009 0.000 0.806 241 E CB -0.138 29.586 29.700 0.040 0.000 0.750 241 E HN 0.380 nan 8.360 nan 0.000 0.458 242 L N 0.595 121.807 121.223 -0.018 0.000 2.056 242 L HA -0.188 4.113 4.340 -0.066 0.000 0.207 242 L C 2.810 179.661 176.870 -0.033 0.000 1.078 242 L CA 0.825 55.644 54.840 -0.034 0.000 0.749 242 L CB -0.425 41.587 42.059 -0.080 0.000 0.901 242 L HN 0.375 nan 8.230 nan 0.000 0.433 243 C N 0.157 119.436 119.300 -0.034 0.000 2.413 243 C HA -0.218 4.202 4.460 -0.066 0.000 0.276 243 C C 3.094 178.074 174.990 -0.016 0.000 1.236 243 C CA 1.011 60.013 59.018 -0.026 0.000 1.735 243 C CB -0.817 26.909 27.740 -0.023 0.000 2.031 243 C HN 0.555 nan 8.230 nan 0.000 0.474 244 A N 0.732 123.546 122.820 -0.011 0.000 1.877 244 A HA -0.165 4.116 4.320 -0.066 0.000 0.216 244 A C 2.276 179.858 177.584 -0.003 0.000 1.186 244 A CA 2.001 54.035 52.037 -0.004 0.000 0.620 244 A CB -0.678 18.323 19.000 0.002 0.000 0.822 244 A HN 0.794 nan 8.150 nan 0.000 0.443 245 K N -0.663 119.736 120.400 -0.002 0.000 2.148 245 K HA 0.064 4.344 4.320 -0.066 0.000 0.204 245 K C 1.451 178.046 176.600 -0.008 0.000 1.050 245 K CA 1.080 57.367 56.287 -0.001 0.000 0.942 245 K CB -0.211 32.292 32.500 0.005 0.000 0.724 245 K HN 0.454 nan 8.250 nan 0.000 0.446 246 L N 0.282 121.496 121.223 -0.016 0.000 2.616 246 L HA 0.062 4.362 4.340 -0.066 0.000 0.229 246 L C 0.030 176.886 176.870 -0.022 0.000 1.110 246 L CA 0.090 54.916 54.840 -0.024 0.000 0.884 246 L CB 0.040 42.077 42.059 -0.037 0.000 1.115 246 L HN 0.187 nan 8.230 nan 0.000 0.481 247 Q N 0.503 120.293 119.800 -0.016 0.000 2.478 247 Q HA -0.170 4.131 4.340 -0.066 0.000 0.286 247 Q C -0.753 175.238 176.000 -0.014 0.000 1.299 247 Q CA 0.495 56.290 55.803 -0.013 0.000 0.826 247 Q CB -1.540 27.191 28.738 -0.012 0.000 1.199 247 Q HN 0.412 nan 8.270 nan 0.000 0.451 248 L N 0.109 121.322 121.223 -0.016 0.000 2.381 248 L HA 0.521 4.821 4.340 -0.066 0.000 0.268 248 L C 0.743 177.607 176.870 -0.010 0.000 0.997 248 L CA -0.755 54.078 54.840 -0.012 0.000 0.818 248 L CB 1.928 43.978 42.059 -0.015 0.000 1.310 248 L HN 0.203 nan 8.230 nan 0.000 0.416 249 S N 0.781 116.478 115.700 -0.005 0.000 2.596 249 S HA 0.113 4.544 4.470 -0.066 0.000 0.260 249 S C 0.666 175.262 174.600 -0.006 0.000 1.336 249 S CA -0.428 57.769 58.200 -0.005 0.000 0.993 249 S CB 0.914 64.113 63.200 -0.002 0.000 0.923 249 S HN 0.712 nan 8.310 nan 0.000 0.567 250 Q N 0.663 120.459 119.800 -0.008 0.000 2.079 250 Q HA -0.119 4.182 4.340 -0.066 0.000 0.200 250 Q C 2.643 178.642 176.000 -0.002 0.000 0.974 250 Q CA 1.701 57.498 55.803 -0.010 0.000 0.840 250 Q CB -0.425 28.309 28.738 -0.008 0.000 0.898 250 Q HN 0.983 nan 8.270 nan 0.000 0.430 251 S N 0.559 116.259 115.700 0.001 0.000 2.382 251 S HA -0.113 4.317 4.470 -0.066 0.000 0.228 251 S C 2.125 176.728 174.600 0.005 0.000 1.027 251 S CA 0.964 59.165 58.200 0.002 0.000 0.991 251 S CB -0.266 62.935 63.200 0.001 0.000 0.823 251 S HN 0.370 nan 8.310 nan 0.000 0.469 252 A N 0.845 123.673 122.820 0.013 0.000 2.015 252 A HA 0.207 4.488 4.320 -0.066 0.000 0.219 252 A C 2.092 179.724 177.584 0.080 0.000 1.163 252 A CA 1.134 53.191 52.037 0.034 0.000 0.646 252 A CB -0.486 18.531 19.000 0.029 0.000 0.806 252 A HN 0.489 nan 8.150 nan 0.000 0.448 253 L N -0.081 121.176 121.223 0.056 0.000 2.408 253 L HA 0.001 4.302 4.340 -0.066 0.000 0.215 253 L C 2.742 179.642 176.870 0.049 0.000 1.081 253 L CA 1.712 56.602 54.840 0.084 0.000 0.840 253 L CB -0.613 41.445 42.059 -0.002 0.000 1.002 253 L HN 0.536 nan 8.230 nan 0.000 0.468 254 S N -0.445 115.261 115.700 0.010 0.000 2.381 254 S HA -0.397 4.033 4.470 -0.066 0.000 0.230 254 S C 1.902 176.501 174.600 -0.001 0.000 1.052 254 S CA 1.905 60.109 58.200 0.008 0.000 1.068 254 S CB -0.815 62.389 63.200 0.007 0.000 0.918 254 S HN 0.633 nan 8.310 nan 0.000 0.448 255 Q N 0.626 120.378 119.800 -0.079 0.000 2.124 255 Q HA -0.217 4.083 4.340 -0.066 0.000 0.202 255 Q C 2.065 177.988 176.000 -0.128 0.000 0.977 255 Q CA 1.606 57.327 55.803 -0.137 0.000 0.850 255 Q CB -0.295 28.277 28.738 -0.277 0.000 0.901 255 Q HN 0.808 nan 8.270 nan 0.000 0.429 256 H N 0.233 119.332 119.070 0.049 0.000 2.372 256 H HA -0.012 4.507 4.556 -0.063 0.000 0.301 256 H C 2.297 177.682 175.328 0.096 0.000 1.065 256 H CA 1.102 57.177 56.048 0.044 0.000 1.364 256 H CB -0.040 29.702 29.762 -0.034 0.000 1.406 256 H HN 0.273 nan 8.280 nan 0.000 0.521 257 L N 0.384 121.693 121.223 0.143 0.000 2.046 257 L HA -0.117 4.184 4.340 -0.066 0.000 0.208 257 L C 2.881 179.873 176.870 0.204 0.000 1.077 257 L CA 0.944 55.839 54.840 0.092 0.000 0.747 257 L CB -0.504 41.508 42.059 -0.079 0.000 0.896 257 L HN 0.197 nan 8.230 nan 0.000 0.432 258 A N -0.893 122.032 122.820 0.175 0.000 1.933 258 A HA -0.270 4.011 4.320 -0.066 0.000 0.218 258 A C 2.014 179.702 177.584 0.174 0.000 1.175 258 A CA 1.474 53.604 52.037 0.155 0.000 0.628 258 A CB -0.949 18.112 19.000 0.101 0.000 0.814 258 A HN 0.593 nan 8.150 nan 0.000 0.444 259 W N -0.327 120.998 121.300 0.041 0.000 2.381 259 W HA -0.080 4.556 4.660 -0.040 0.000 0.301 259 W C 1.699 178.253 176.519 0.060 0.000 1.205 259 W CA 1.239 58.609 57.345 0.042 0.000 1.285 259 W CB -0.081 29.405 29.460 0.044 0.000 1.133 259 W HN 0.261 nan 8.180 nan 0.000 0.521 260 L N 0.711 122.199 121.223 0.443 0.000 2.201 260 L HA -0.133 4.167 4.340 -0.066 0.000 0.212 260 L C 2.400 179.392 176.870 0.204 0.000 1.105 260 L CA 1.633 56.672 54.840 0.331 0.000 0.775 260 L CB -1.105 41.108 42.059 0.258 0.000 0.913 260 L HN -0.036 nan 8.230 nan 0.000 0.440 261 R N -0.770 119.835 120.500 0.176 0.000 2.057 261 R HA -0.030 4.271 4.340 -0.066 0.000 0.229 261 R C 2.198 178.513 176.300 0.024 0.000 1.136 261 R CA 0.883 57.049 56.100 0.110 0.000 0.952 261 R CB -0.357 30.012 30.300 0.115 0.000 0.848 261 R HN 0.315 nan 8.270 nan 0.000 0.430 262 R N 0.738 121.219 120.500 -0.032 0.000 2.200 262 R HA -0.133 4.168 4.340 -0.066 0.000 0.234 262 R C 0.657 176.872 176.300 -0.141 0.000 1.127 262 R CA 1.408 57.438 56.100 -0.116 0.000 0.989 262 R CB -0.144 30.029 30.300 -0.212 0.000 0.869 262 R HN 0.282 nan 8.270 nan 0.000 0.459 263 D N -1.189 119.144 120.400 -0.112 0.000 2.340 263 D HA 0.119 4.719 4.640 -0.066 0.000 0.217 263 D C 0.888 177.188 176.300 0.000 0.000 1.081 263 D CA 0.545 54.499 54.000 -0.077 0.000 0.842 263 D CB 0.762 41.545 40.800 -0.030 0.000 0.934 263 D HN 0.311 nan 8.370 nan 0.000 0.511 264 G N 0.777 109.582 108.800 0.008 0.000 2.205 264 G HA2 -0.363 3.557 3.960 -0.066 0.000 0.269 264 G HA3 -0.363 3.557 3.960 -0.066 0.000 0.269 264 G C 1.120 176.049 174.900 0.048 0.000 0.977 264 G CA 0.429 45.542 45.100 0.022 0.000 0.652 264 G HN 0.427 nan 8.290 nan 0.000 0.539 265 L N -0.382 120.888 121.223 0.078 0.000 2.275 265 L HA 0.167 4.467 4.340 -0.066 0.000 0.215 265 L C 1.380 178.309 176.870 0.097 0.000 1.119 265 L CA 1.461 56.356 54.840 0.092 0.000 0.790 265 L CB -0.209 41.925 42.059 0.126 0.000 0.919 265 L HN 0.507 nan 8.230 nan 0.000 0.443 266 V N -3.982 116.001 119.914 0.114 0.000 2.841 266 V HA 0.611 4.692 4.120 -0.066 0.000 0.310 266 V C -0.360 175.787 176.094 0.089 0.000 1.090 266 V CA -0.607 61.774 62.300 0.135 0.000 0.930 266 V CB 1.587 33.559 31.823 0.248 0.000 1.014 266 V HN 0.104 nan 8.190 nan 0.000 0.425 267 T N 0.212 114.790 114.554 0.040 0.000 2.885 267 T HA 0.800 5.111 4.350 -0.066 0.000 0.285 267 T C 0.012 174.630 174.700 -0.136 0.000 1.019 267 T CA -0.101 61.979 62.100 -0.032 0.000 1.010 267 T CB 1.537 70.392 68.868 -0.022 0.000 1.022 267 T HN 1.434 nan 8.240 nan 0.000 0.466 268 T N -0.036 114.382 114.554 -0.227 0.000 2.859 268 T HA 0.644 4.955 4.350 -0.066 0.000 0.281 268 T C -0.427 174.167 174.700 -0.176 0.000 1.005 268 T CA -1.069 60.802 62.100 -0.382 0.000 1.025 268 T CB 1.516 70.062 68.868 -0.536 0.000 0.977 268 T HN 0.874 nan 8.240 nan 0.000 0.458 269 R N 1.639 122.075 120.500 -0.106 0.000 2.476 269 R HA 0.505 4.806 4.340 -0.066 0.000 0.305 269 R C -1.141 175.198 176.300 0.066 0.000 0.965 269 R CA -0.849 55.247 56.100 -0.007 0.000 0.867 269 R CB 0.895 31.208 30.300 0.021 0.000 1.176 269 R HN 0.411 nan 8.270 nan 0.000 0.447 270 K N 2.136 122.560 120.400 0.039 0.000 2.174 270 K HA 0.245 4.525 4.320 -0.066 0.000 0.275 270 K C -0.885 175.779 176.600 0.106 0.000 1.015 270 K CA -0.213 56.113 56.287 0.064 0.000 0.933 270 K CB 1.275 33.786 32.500 0.018 0.000 1.025 270 K HN 0.591 nan 8.250 nan 0.000 0.463 271 E N 1.127 121.418 120.200 0.152 0.000 2.404 271 E HA 0.367 4.678 4.350 -0.066 0.000 0.298 271 E C -1.340 175.336 176.600 0.127 0.000 0.908 271 E CA -0.364 56.124 56.400 0.146 0.000 0.808 271 E CB 0.747 30.565 29.700 0.198 0.000 1.380 271 E HN 0.642 nan 8.360 nan 0.000 0.392 272 A N 4.661 127.524 122.820 0.071 0.000 2.519 272 A HA -0.292 3.989 4.320 -0.066 0.000 0.297 272 A C 0.844 178.454 177.584 0.044 0.000 1.472 272 A CA 1.971 54.040 52.037 0.053 0.000 0.739 272 A CB -2.012 17.022 19.000 0.058 0.000 1.096 272 A HN 1.023 nan 8.150 nan 0.000 0.414 273 Q N -3.049 116.770 119.800 0.032 0.000 2.325 273 Q HA -0.199 4.101 4.340 -0.066 0.000 0.153 273 Q C 0.316 176.315 176.000 -0.002 0.000 0.593 273 Q CA 2.046 57.858 55.803 0.014 0.000 1.337 273 Q CB -1.718 27.027 28.738 0.011 0.000 1.265 273 Q HN 1.218 nan 8.270 nan 0.000 0.987 274 T N 0.754 115.307 114.554 -0.002 0.000 2.806 274 T HA 0.536 4.847 4.350 -0.066 0.000 0.290 274 T C -0.279 174.340 174.700 -0.135 0.000 0.966 274 T CA -0.301 61.739 62.100 -0.099 0.000 1.060 274 T CB 1.657 70.428 68.868 -0.162 0.000 0.927 274 T HN 0.118 nan 8.240 nan 0.000 0.485 275 V N 4.303 124.109 119.914 -0.180 0.000 2.407 275 V HA 0.386 4.466 4.120 -0.066 0.000 0.278 275 V C -0.856 175.100 176.094 -0.230 0.000 1.037 275 V CA -0.779 61.446 62.300 -0.126 0.000 0.900 275 V CB 0.375 32.171 31.823 -0.045 0.000 0.983 275 V HN 0.764 nan 8.190 nan 0.000 0.459 276 Y N 3.472 123.764 120.300 -0.013 0.000 2.387 276 Y HA 0.636 5.147 4.550 -0.066 0.000 0.336 276 Y C -0.433 175.444 175.900 -0.038 0.000 1.067 276 Y CA -0.563 57.570 58.100 0.054 0.000 1.114 276 Y CB 1.656 40.130 38.460 0.024 0.000 1.208 276 Y HN 0.510 nan 8.280 nan 0.000 0.458 277 Y N 0.467 120.859 120.300 0.153 0.000 2.429 277 Y HA 0.619 5.132 4.550 -0.062 0.000 0.342 277 Y C -0.240 175.713 175.900 0.088 0.000 1.004 277 Y CA -1.028 57.130 58.100 0.096 0.000 1.075 277 Y CB 2.227 40.726 38.460 0.065 0.000 1.214 277 Y HN 0.454 nan 8.280 nan 0.000 0.455 278 T N 3.434 118.096 114.554 0.179 0.000 2.921 278 T HA 0.325 4.635 4.350 -0.066 0.000 0.297 278 T C -0.837 173.918 174.700 0.091 0.000 1.013 278 T CA -0.764 61.401 62.100 0.110 0.000 0.990 278 T CB 1.232 70.131 68.868 0.052 0.000 1.023 278 T HN 0.535 nan 8.240 nan 0.000 0.447 279 L N 3.376 124.638 121.223 0.066 0.000 2.477 279 L HA 0.209 4.510 4.340 -0.066 0.000 0.272 279 L C 1.382 178.262 176.870 0.017 0.000 1.157 279 L CA -0.042 54.825 54.840 0.046 0.000 0.889 279 L CB 0.829 42.894 42.059 0.009 0.000 1.158 279 L HN 0.689 nan 8.230 nan 0.000 0.473 280 K N 2.889 123.308 120.400 0.032 0.000 2.044 280 K HA -0.019 4.262 4.320 -0.066 0.000 0.204 280 K C 0.851 177.457 176.600 0.009 0.000 1.045 280 K CA 0.560 56.858 56.287 0.017 0.000 0.951 280 K CB 0.062 32.577 32.500 0.026 0.000 0.738 280 K HN 0.525 nan 8.250 nan 0.000 0.443 281 S N 1.214 116.927 115.700 0.022 0.000 2.525 281 S HA 0.005 4.436 4.470 -0.066 0.000 0.285 281 S C 0.677 175.285 174.600 0.013 0.000 1.283 281 S CA -0.378 57.836 58.200 0.023 0.000 1.072 281 S CB 0.391 63.616 63.200 0.042 0.000 0.867 281 S HN 0.253 nan 8.310 nan 0.000 0.492 282 E N 4.020 124.227 120.200 0.012 0.000 2.158 282 E HA -0.054 4.257 4.350 -0.066 0.000 0.191 282 E C 1.650 178.269 176.600 0.032 0.000 0.982 282 E CA 0.957 57.363 56.400 0.011 0.000 0.823 282 E CB -0.082 29.623 29.700 0.009 0.000 0.766 282 E HN 0.731 nan 8.360 nan 0.000 0.468 283 E N 0.318 120.539 120.200 0.036 0.000 2.072 283 E HA -0.096 4.214 4.350 -0.066 0.000 0.191 283 E C 2.196 178.832 176.600 0.060 0.000 0.985 283 E CA 0.687 57.113 56.400 0.045 0.000 0.801 283 E CB -0.241 29.484 29.700 0.041 0.000 0.750 283 E HN -0.001 nan 8.360 nan 0.000 0.452 284 V N 1.115 121.066 119.914 0.063 0.000 2.358 284 V HA -0.263 3.818 4.120 -0.066 0.000 0.246 284 V C 1.989 178.153 176.094 0.116 0.000 1.047 284 V CA 1.727 64.077 62.300 0.082 0.000 1.035 284 V CB -0.383 31.487 31.823 0.079 0.000 0.658 284 V HN 0.209 nan 8.190 nan 0.000 0.452 285 K N 0.351 120.812 120.400 0.101 0.000 2.063 285 K HA -0.047 4.234 4.320 -0.066 0.000 0.208 285 K C 1.293 178.047 176.600 0.257 0.000 1.048 285 K CA 1.140 57.530 56.287 0.171 0.000 0.928 285 K CB -0.320 32.159 32.500 -0.034 0.000 0.713 285 K HN 0.514 nan 8.250 nan 0.000 0.442 289 K N 1.158 121.520 120.400 -0.063 0.000 2.103 289 K HA -0.149 4.131 4.320 -0.066 0.000 0.207 289 K C 1.945 178.560 176.600 0.025 0.000 1.048 289 K CA 1.577 57.799 56.287 -0.109 0.000 0.930 289 K CB 0.009 32.456 32.500 -0.089 0.000 0.716 289 K HN 0.158 nan 8.250 nan 0.000 0.444 290 L N 1.045 122.290 121.223 0.036 0.000 2.044 290 L HA -0.117 4.183 4.340 -0.066 0.000 0.205 290 L C 1.937 178.826 176.870 0.031 0.000 1.075 290 L CA 1.374 56.232 54.840 0.030 0.000 0.747 290 L CB -0.487 41.586 42.059 0.024 0.000 0.903 290 L HN 0.020 nan 8.230 nan 0.000 0.435 291 L N -0.120 121.147 121.223 0.072 0.000 2.012 291 L HA -0.279 4.022 4.340 -0.066 0.000 0.210 291 L C 2.741 179.688 176.870 0.127 0.000 1.073 291 L CA 2.172 57.092 54.840 0.134 0.000 0.748 291 L CB -1.671 40.488 42.059 0.167 0.000 0.891 291 L HN 0.558 nan 8.230 nan 0.000 0.431 292 H N -0.324 118.757 119.070 0.018 0.000 2.319 292 H HA -0.161 4.356 4.556 -0.065 0.000 0.297 292 H C 2.175 177.490 175.328 -0.022 0.000 1.097 292 H CA 2.222 58.270 56.048 -0.000 0.000 1.285 292 H CB 0.111 29.839 29.762 -0.058 0.000 1.368 292 H HN 0.461 nan 8.280 nan 0.000 0.495 293 S N 0.341 116.032 115.700 -0.016 0.000 2.383 293 S HA -0.100 4.330 4.470 -0.066 0.000 0.227 293 S C 2.339 176.817 174.600 -0.202 0.000 1.026 293 S CA 1.063 59.204 58.200 -0.098 0.000 0.981 293 S CB -0.530 62.680 63.200 0.017 0.000 0.818 293 S HN 0.238 nan 8.310 nan 0.000 0.472 294 L N -0.186 120.883 121.223 -0.257 0.000 2.156 294 L HA 0.187 4.487 4.340 -0.066 0.000 0.208 294 L C 0.998 177.438 176.870 -0.717 0.000 1.095 294 L CA 1.345 55.879 54.840 -0.509 0.000 0.770 294 L CB -0.803 40.851 42.059 -0.675 0.000 0.914 294 L HN 0.400 nan 8.230 nan 0.000 0.439 295 Y N -2.546 117.690 120.300 -0.108 0.000 2.706 295 Y HA 0.376 4.907 4.550 -0.031 0.000 0.255 295 Y C 0.332 176.140 175.900 -0.154 0.000 1.163 295 Y CA -0.979 57.057 58.100 -0.105 0.000 1.174 295 Y CB 0.076 38.491 38.460 -0.075 0.000 1.200 295 Y HN -0.035 nan 8.280 nan 0.000 0.544 296 C N 0.000 119.199 119.300 -0.168 0.000 2.653 296 C HA 0.000 4.421 4.460 -0.066 0.000 0.325 296 C CA 0.000 58.874 59.018 -0.241 0.000 1.963 296 C CB 0.000 27.459 27.740 -0.469 0.000 2.134 296 C HN 0.000 nan 8.230 nan 0.000 0.568