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 1urq_1_B DATA FIRST_RESID 196 DATA SEQUENCE ETRHSEIIKL ENSIRELHDM FMDMAMLVES QGEMIDRIEY NVEHAVDYVE DATA SEQUENCE RAVSDTKKAV KYQS 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 196 E HA 0.000 nan 4.350 nan 0.000 0.291 196 E C 0.000 176.659 176.600 0.099 0.000 1.382 196 E CA 0.000 56.431 56.400 0.051 0.000 0.976 196 E CB 0.000 29.720 29.700 0.033 0.000 0.812 197 T N -0.313 114.280 114.554 0.064 0.000 2.770 197 T HA 0.039 4.389 4.350 0.000 0.000 0.258 197 T C 2.083 176.814 174.700 0.051 0.000 1.039 197 T CA 1.383 63.513 62.100 0.050 0.000 1.143 197 T CB -0.132 68.754 68.868 0.030 0.000 0.866 197 T HN 0.404 nan 8.240 nan 0.000 0.428 198 R N 0.257 120.789 120.500 0.055 0.000 2.096 198 R HA -0.138 4.203 4.340 0.000 0.000 0.235 198 R C 2.404 178.742 176.300 0.063 0.000 1.127 198 R CA 1.455 57.583 56.100 0.047 0.000 0.968 198 R CB -0.392 29.935 30.300 0.044 0.000 0.861 198 R HN 0.542 nan 8.270 nan 0.000 0.440 199 H N -0.050 119.020 119.070 -0.000 0.000 2.353 199 H HA -0.101 4.456 4.556 0.000 0.000 0.300 199 H C 1.855 177.183 175.328 -0.000 0.000 1.090 199 H CA 2.025 58.072 56.048 -0.001 0.000 1.327 199 H CB 0.035 29.796 29.762 -0.001 0.000 1.383 199 H HN 0.412 nan 8.280 nan 0.000 0.508 200 S N 0.110 115.798 115.700 -0.020 0.000 2.387 200 S HA -0.113 4.357 4.470 0.000 0.000 0.226 200 S C 2.341 176.891 174.600 -0.085 0.000 1.026 200 S CA 1.313 59.468 58.200 -0.075 0.000 0.972 200 S CB -0.548 62.663 63.200 0.019 0.000 0.814 200 S HN 0.660 nan 8.310 nan 0.000 0.477 201 E N 1.928 122.101 120.200 -0.045 0.000 2.106 201 E HA 0.061 4.411 4.350 0.000 0.000 0.192 201 E C 1.981 178.550 176.600 -0.052 0.000 0.984 201 E CA 1.302 57.680 56.400 -0.036 0.000 0.806 201 E CB -0.843 28.849 29.700 -0.014 0.000 0.750 201 E HN 0.559 nan 8.360 nan 0.000 0.458 202 I N 0.729 121.257 120.570 -0.070 0.000 2.226 202 I HA -0.183 3.987 4.170 0.000 0.000 0.245 202 I C 2.439 178.496 176.117 -0.099 0.000 1.100 202 I CA 0.972 62.229 61.300 -0.071 0.000 1.374 202 I CB -0.709 37.254 38.000 -0.062 0.000 1.057 202 I HN 0.230 nan 8.210 nan 0.000 0.413 203 I N 0.830 121.299 120.570 -0.170 0.000 2.286 203 I HA -0.247 3.924 4.170 0.000 0.000 0.248 203 I C 2.384 178.449 176.117 -0.087 0.000 1.115 203 I CA 1.289 62.494 61.300 -0.158 0.000 1.392 203 I CB -1.215 36.641 38.000 -0.239 0.000 1.065 203 I HN 0.126 nan 8.210 nan 0.000 0.418 204 K N 0.644 121.001 120.400 -0.070 0.000 2.063 204 K HA -0.162 4.158 4.320 0.000 0.000 0.208 204 K C 1.959 178.543 176.600 -0.028 0.000 1.048 204 K CA 0.988 57.252 56.287 -0.040 0.000 0.928 204 K CB -0.779 31.703 32.500 -0.029 0.000 0.713 204 K HN 0.161 nan 8.250 nan 0.000 0.442 205 L N 1.220 122.424 121.223 -0.031 0.000 2.027 205 L HA -0.093 4.247 4.340 0.000 0.000 0.206 205 L C 2.046 178.907 176.870 -0.016 0.000 1.074 205 L CA 1.846 56.675 54.840 -0.018 0.000 0.745 205 L CB -0.610 41.438 42.059 -0.018 0.000 0.898 205 L HN 0.311 nan 8.230 nan 0.000 0.433 206 E N -0.434 119.748 120.200 -0.030 0.000 2.118 206 E HA -0.271 4.079 4.350 0.000 0.000 0.195 206 E C 1.882 178.471 176.600 -0.017 0.000 0.992 206 E CA 1.713 58.096 56.400 -0.028 0.000 0.804 206 E CB -0.150 29.525 29.700 -0.042 0.000 0.741 206 E HN 0.723 nan 8.360 nan 0.000 0.458 207 N N -0.361 118.328 118.700 -0.018 0.000 2.120 207 N HA -0.118 4.622 4.740 0.000 0.000 0.188 207 N C 1.943 177.458 175.510 0.009 0.000 1.024 207 N CA 1.258 54.304 53.050 -0.006 0.000 0.852 207 N CB -0.022 38.459 38.487 -0.010 0.000 1.003 207 N HN -0.001 nan 8.380 nan 0.000 0.424 208 S N 0.882 116.588 115.700 0.009 0.000 2.382 208 S HA -0.031 4.440 4.470 0.000 0.000 0.228 208 S C 1.953 176.578 174.600 0.040 0.000 1.027 208 S CA 0.759 58.972 58.200 0.021 0.000 0.991 208 S CB -0.152 63.059 63.200 0.017 0.000 0.823 208 S HN 0.260 nan 8.310 nan 0.000 0.469 209 I N 0.878 121.469 120.570 0.036 0.000 2.439 209 I HA -0.104 4.066 4.170 0.000 0.000 0.251 209 I C 2.685 178.852 176.117 0.083 0.000 1.139 209 I CA 0.827 62.161 61.300 0.057 0.000 1.438 209 I CB -0.182 37.836 38.000 0.029 0.000 1.085 209 I HN 0.178 nan 8.210 nan 0.000 0.427 210 R N 0.978 121.508 120.500 0.051 0.000 2.075 210 R HA -0.227 4.113 4.340 0.000 0.000 0.232 210 R C 2.239 178.615 176.300 0.126 0.000 1.126 210 R CA 1.734 57.874 56.100 0.067 0.000 0.963 210 R CB -0.139 30.173 30.300 0.019 0.000 0.858 210 R HN 0.338 nan 8.270 nan 0.000 0.435 211 E N 0.163 120.413 120.200 0.084 0.000 2.058 211 E HA -0.244 4.106 4.350 0.000 0.000 0.194 211 E C 1.905 178.561 176.600 0.093 0.000 0.997 211 E CA 1.377 57.820 56.400 0.072 0.000 0.801 211 E CB -0.083 29.641 29.700 0.040 0.000 0.746 211 E HN 0.235 nan 8.360 nan 0.000 0.450 212 L N 1.375 122.672 121.223 0.123 0.000 1.994 212 L HA -0.211 4.129 4.340 0.000 0.000 0.208 212 L C 2.492 179.535 176.870 0.289 0.000 1.071 212 L CA 2.335 57.276 54.840 0.169 0.000 0.745 212 L CB -1.002 41.179 42.059 0.203 0.000 0.892 212 L HN 0.359 nan 8.230 nan 0.000 0.431 213 H N -0.558 118.623 119.070 0.185 0.000 2.319 213 H HA -0.201 4.355 4.556 0.000 0.000 0.297 213 H C 1.569 176.991 175.328 0.158 0.000 1.097 213 H CA 2.278 58.434 56.048 0.180 0.000 1.285 213 H CB -0.096 29.716 29.762 0.083 0.000 1.368 213 H HN 0.394 nan 8.280 nan 0.000 0.495 214 D N 0.296 120.776 120.400 0.132 0.000 2.178 214 D HA -0.112 4.529 4.640 0.000 0.000 0.202 214 D C 2.539 178.818 176.300 -0.036 0.000 0.974 214 D CA 0.916 54.928 54.000 0.021 0.000 0.841 214 D CB -0.271 40.592 40.800 0.106 0.000 0.953 214 D HN 0.474 nan 8.370 nan 0.000 0.478 215 M N -0.772 118.815 119.600 -0.022 0.000 2.175 215 M HA -0.088 4.393 4.480 0.000 0.000 0.264 215 M C 1.794 178.013 176.300 -0.136 0.000 1.063 215 M CA 0.961 56.202 55.300 -0.098 0.000 1.119 215 M CB -0.193 32.312 32.600 -0.159 0.000 1.377 215 M HN -0.063 nan 8.290 nan 0.000 0.415 216 F N 0.302 120.196 119.950 -0.094 0.000 2.134 216 F HA -0.217 4.311 4.527 0.001 0.000 0.299 216 F C 2.407 178.128 175.800 -0.132 0.000 1.097 216 F CA 1.267 59.207 58.000 -0.100 0.000 1.264 216 F CB -0.397 38.547 39.000 -0.094 0.000 1.001 216 F HN 0.085 nan 8.300 nan 0.000 0.479 217 M N -0.325 119.254 119.600 -0.035 0.000 2.117 217 M HA -0.193 4.288 4.480 0.000 0.000 0.262 217 M C 1.736 178.011 176.300 -0.042 0.000 1.065 217 M CA 1.480 56.725 55.300 -0.092 0.000 1.114 217 M CB -1.264 31.207 32.600 -0.214 0.000 1.361 217 M HN 0.048 nan 8.290 nan 0.000 0.408 218 D N -0.165 120.208 120.400 -0.045 0.000 2.117 218 D HA -0.133 4.507 4.640 0.000 0.000 0.198 218 D C 1.984 178.266 176.300 -0.030 0.000 0.982 218 D CA 1.058 55.037 54.000 -0.034 0.000 0.828 218 D CB -0.254 40.522 40.800 -0.040 0.000 0.967 218 D HN 0.237 nan 8.370 nan 0.000 0.464 219 M N 0.833 120.409 119.600 -0.040 0.000 2.080 219 M HA -0.144 4.336 4.480 0.000 0.000 0.260 219 M C 1.966 178.266 176.300 -0.001 0.000 1.068 219 M CA 1.575 56.854 55.300 -0.034 0.000 1.109 219 M CB -0.151 32.412 32.600 -0.061 0.000 1.342 219 M HN 0.014 nan 8.290 nan 0.000 0.405 220 A N -0.367 122.465 122.820 0.021 0.000 1.902 220 A HA -0.197 4.123 4.320 0.000 0.000 0.217 220 A C 2.162 179.751 177.584 0.008 0.000 1.181 220 A CA 2.007 54.058 52.037 0.023 0.000 0.623 220 A CB -0.691 18.326 19.000 0.029 0.000 0.818 220 A HN 0.606 nan 8.150 nan 0.000 0.443 221 M N -1.510 118.089 119.600 -0.000 0.000 2.132 221 M HA -0.093 4.387 4.480 0.000 0.000 0.263 221 M C 2.153 178.451 176.300 -0.003 0.000 1.065 221 M CA 1.196 56.495 55.300 -0.002 0.000 1.122 221 M CB -0.343 32.254 32.600 -0.005 0.000 1.365 221 M HN 0.420 nan 8.290 nan 0.000 0.411 222 L N 0.053 121.271 121.223 -0.007 0.000 2.046 222 L HA -0.109 4.231 4.340 0.000 0.000 0.208 222 L C 2.249 179.117 176.870 -0.004 0.000 1.077 222 L CA 1.493 56.329 54.840 -0.008 0.000 0.747 222 L CB -0.648 41.403 42.059 -0.014 0.000 0.896 222 L HN 0.030 nan 8.230 nan 0.000 0.432 223 V N -0.526 119.386 119.914 -0.002 0.000 2.343 223 V HA -0.310 3.810 4.120 0.000 0.000 0.247 223 V C 2.555 178.652 176.094 0.004 0.000 1.051 223 V CA 1.906 64.208 62.300 0.002 0.000 1.036 223 V CB -0.536 31.291 31.823 0.007 0.000 0.654 223 V HN 0.548 nan 8.190 nan 0.000 0.451 224 E N -0.194 120.009 120.200 0.004 0.000 2.077 224 E HA -0.242 4.109 4.350 0.000 0.000 0.193 224 E C 2.442 179.043 176.600 0.002 0.000 0.989 224 E CA 1.513 57.915 56.400 0.003 0.000 0.800 224 E CB -0.196 29.506 29.700 0.003 0.000 0.746 224 E HN 0.534 nan 8.360 nan 0.000 0.452 225 S N -0.120 115.580 115.700 -0.000 0.000 2.368 225 S HA -0.202 4.268 4.470 0.000 0.000 0.225 225 S C 1.960 176.560 174.600 -0.000 0.000 1.030 225 S CA 1.452 59.651 58.200 -0.001 0.000 0.999 225 S CB -0.154 63.044 63.200 -0.002 0.000 0.844 225 S HN 0.319 nan 8.310 nan 0.000 0.459 226 Q N -0.093 119.707 119.800 0.001 0.000 2.170 226 Q HA -0.033 4.307 4.340 0.000 0.000 0.203 226 Q C 2.308 178.311 176.000 0.005 0.000 0.976 226 Q CA 1.172 56.976 55.803 0.002 0.000 0.858 226 Q CB -0.592 28.147 28.738 0.001 0.000 0.907 226 Q HN 0.715 nan 8.270 nan 0.000 0.433 227 G N 1.026 109.829 108.800 0.005 0.000 2.432 227 G HA2 -0.264 3.696 3.960 0.000 0.000 0.219 227 G HA3 -0.264 3.696 3.960 0.000 0.000 0.219 227 G C 1.025 175.930 174.900 0.007 0.000 1.135 227 G CA 0.651 45.756 45.100 0.007 0.000 0.767 227 G HN 0.348 nan 8.290 nan 0.000 0.550 228 E N -0.522 119.680 120.200 0.003 0.000 2.110 228 E HA -0.056 4.294 4.350 0.000 0.000 0.193 228 E C 2.333 178.934 176.600 0.002 0.000 0.988 228 E CA 0.751 57.151 56.400 -0.000 0.000 0.804 228 E CB -0.175 29.522 29.700 -0.006 0.000 0.745 228 E HN 0.442 nan 8.360 nan 0.000 0.458 229 M N 0.514 120.117 119.600 0.005 0.000 2.132 229 M HA -0.131 4.349 4.480 0.000 0.000 0.263 229 M C 2.064 178.376 176.300 0.021 0.000 1.065 229 M CA 1.362 56.669 55.300 0.011 0.000 1.122 229 M CB 0.073 32.678 32.600 0.010 0.000 1.365 229 M HN 0.092 nan 8.290 nan 0.000 0.411 230 I N 0.241 120.822 120.570 0.020 0.000 2.286 230 I HA -0.331 3.840 4.170 0.000 0.000 0.248 230 I C 1.692 177.831 176.117 0.037 0.000 1.115 230 I CA 1.129 62.445 61.300 0.026 0.000 1.392 230 I CB -0.749 37.263 38.000 0.019 0.000 1.065 230 I HN 0.283 nan 8.210 nan 0.000 0.418 231 D N 0.974 121.394 120.400 0.032 0.000 2.116 231 D HA -0.184 4.456 4.640 0.000 0.000 0.193 231 D C 2.336 178.679 176.300 0.072 0.000 0.998 231 D CA 1.378 55.404 54.000 0.043 0.000 0.836 231 D CB -0.252 40.561 40.800 0.021 0.000 0.951 231 D HN 0.351 nan 8.370 nan 0.000 0.449 232 R N 0.024 120.554 120.500 0.050 0.000 2.090 232 R HA 0.047 4.387 4.340 0.000 0.000 0.228 232 R C 2.625 179.005 176.300 0.134 0.000 1.110 232 R CA 0.479 56.621 56.100 0.070 0.000 0.973 232 R CB -0.237 30.074 30.300 0.019 0.000 0.869 232 R HN 0.234 nan 8.270 nan 0.000 0.440 233 I N 1.004 121.628 120.570 0.090 0.000 2.163 233 I HA -0.296 3.874 4.170 0.000 0.000 0.243 233 I C 2.653 178.827 176.117 0.096 0.000 1.085 233 I CA 1.474 62.825 61.300 0.085 0.000 1.347 233 I CB -0.295 37.736 38.000 0.052 0.000 1.044 233 I HN 0.271 nan 8.210 nan 0.000 0.408 234 E N 0.350 120.605 120.200 0.092 0.000 2.110 234 E HA -0.290 4.060 4.350 0.000 0.000 0.193 234 E C 2.262 178.923 176.600 0.103 0.000 0.988 234 E CA 1.267 57.711 56.400 0.074 0.000 0.804 234 E CB -0.180 29.556 29.700 0.059 0.000 0.745 234 E HN 0.548 nan 8.360 nan 0.000 0.458 235 Y N 1.449 121.770 120.300 0.036 0.000 2.145 235 Y HA -0.214 4.336 4.550 -0.000 0.000 0.286 235 Y C 1.926 177.905 175.900 0.132 0.000 1.145 235 Y CA 2.048 60.198 58.100 0.082 0.000 1.148 235 Y CB -0.218 38.300 38.460 0.097 0.000 0.981 235 Y HN 0.075 nan 8.280 nan 0.000 0.507 236 N N 0.043 118.891 118.700 0.247 0.000 2.104 236 N HA -0.183 4.557 4.740 0.000 0.000 0.190 236 N C 1.913 177.450 175.510 0.045 0.000 1.024 236 N CA 1.763 54.901 53.050 0.147 0.000 0.853 236 N CB -0.705 37.881 38.487 0.166 0.000 1.008 236 N HN 0.320 nan 8.380 nan 0.000 0.424 237 V N 1.642 121.573 119.914 0.027 0.000 2.358 237 V HA -0.141 3.979 4.120 0.000 0.000 0.246 237 V C 2.188 178.234 176.094 -0.080 0.000 1.047 237 V CA 1.392 63.687 62.300 -0.008 0.000 1.035 237 V CB -0.338 31.485 31.823 0.000 0.000 0.658 237 V HN 0.262 nan 8.190 nan 0.000 0.452 238 E N -0.645 119.464 120.200 -0.152 0.000 2.077 238 E HA -0.188 4.162 4.350 0.000 0.000 0.193 238 E C 2.193 178.534 176.600 -0.431 0.000 0.989 238 E CA 1.222 57.451 56.400 -0.285 0.000 0.800 238 E CB -0.350 29.129 29.700 -0.367 0.000 0.746 238 E HN 0.680 nan 8.360 nan 0.000 0.452 239 H N 0.009 118.871 119.070 -0.346 0.000 2.428 239 H HA 0.064 4.620 4.556 0.000 0.000 0.296 239 H C 1.989 177.082 175.328 -0.393 0.000 1.062 239 H CA 1.117 56.877 56.048 -0.481 0.000 1.350 239 H CB 0.035 29.465 29.762 -0.554 0.000 1.403 239 H HN 0.142 nan 8.280 nan 0.000 0.533 240 A N 0.722 123.523 122.820 -0.030 0.000 1.898 240 A HA -0.100 4.220 4.320 0.000 0.000 0.216 240 A C 2.805 180.408 177.584 0.031 0.000 1.181 240 A CA 1.377 53.473 52.037 0.099 0.000 0.620 240 A CB -0.835 18.217 19.000 0.087 0.000 0.819 240 A HN 0.186 nan 8.150 nan 0.000 0.442 241 V N 0.744 120.628 119.914 -0.050 0.000 2.287 241 V HA -0.298 3.822 4.120 0.000 0.000 0.248 241 V C 2.395 178.446 176.094 -0.072 0.000 1.053 241 V CA 2.625 64.891 62.300 -0.056 0.000 1.027 241 V CB -0.854 30.919 31.823 -0.084 0.000 0.646 241 V HN 0.767 nan 8.190 nan 0.000 0.447 242 D N -1.103 119.200 120.400 -0.161 0.000 2.097 242 D HA -0.217 4.423 4.640 0.000 0.000 0.195 242 D C 1.998 178.251 176.300 -0.078 0.000 0.989 242 D CA 1.592 55.486 54.000 -0.176 0.000 0.827 242 D CB -0.213 40.399 40.800 -0.313 0.000 0.966 242 D HN 0.483 nan 8.370 nan 0.000 0.456 243 Y N 0.029 120.325 120.300 -0.007 0.000 2.181 243 Y HA -0.102 4.448 4.550 0.001 0.000 0.288 243 Y C 2.577 178.473 175.900 -0.006 0.000 1.146 243 Y CA 0.636 58.737 58.100 0.001 0.000 1.164 243 Y CB -0.859 37.606 38.460 0.008 0.000 0.982 243 Y HN -0.042 nan 8.280 nan 0.000 0.515 244 V N -0.143 119.857 119.914 0.144 0.000 2.453 244 V HA -0.233 3.887 4.120 0.000 0.000 0.247 244 V C 2.024 178.142 176.094 0.040 0.000 1.048 244 V CA 1.815 64.160 62.300 0.074 0.000 1.049 244 V CB -0.490 31.363 31.823 0.049 0.000 0.672 244 V HN 0.384 nan 8.190 nan 0.000 0.457 245 E N -0.059 120.154 120.200 0.022 0.000 2.077 245 E HA -0.225 4.125 4.350 0.000 0.000 0.193 245 E C 2.476 179.084 176.600 0.013 0.000 0.989 245 E CA 1.189 57.591 56.400 0.004 0.000 0.800 245 E CB -0.171 29.518 29.700 -0.017 0.000 0.746 245 E HN 0.509 nan 8.360 nan 0.000 0.452 246 R N 0.310 120.831 120.500 0.033 0.000 2.096 246 R HA -0.101 4.239 4.340 0.000 0.000 0.235 246 R C 2.331 178.653 176.300 0.036 0.000 1.127 246 R CA 1.128 57.254 56.100 0.042 0.000 0.968 246 R CB -0.234 30.115 30.300 0.081 0.000 0.861 246 R HN 0.110 nan 8.270 nan 0.000 0.440 247 A N 0.478 123.324 122.820 0.043 0.000 1.898 247 A HA -0.097 4.224 4.320 0.000 0.000 0.216 247 A C 2.319 179.906 177.584 0.005 0.000 1.181 247 A CA 1.210 53.262 52.037 0.025 0.000 0.620 247 A CB -0.518 18.499 19.000 0.028 0.000 0.819 247 A HN 0.112 nan 8.150 nan 0.000 0.442 248 V N -0.367 119.549 119.914 0.003 0.000 2.287 248 V HA -0.237 3.883 4.120 0.000 0.000 0.248 248 V C 2.843 178.924 176.094 -0.022 0.000 1.053 248 V CA 2.411 64.704 62.300 -0.010 0.000 1.027 248 V CB -0.740 31.078 31.823 -0.008 0.000 0.646 248 V HN 0.661 nan 8.190 nan 0.000 0.447 249 S N -0.571 115.119 115.700 -0.017 0.000 2.356 249 S HA -0.223 4.247 4.470 0.000 0.000 0.223 249 S C 1.766 176.340 174.600 -0.045 0.000 1.032 249 S CA 1.836 60.020 58.200 -0.026 0.000 1.005 249 S CB -0.405 62.788 63.200 -0.011 0.000 0.867 249 S HN 0.650 nan 8.310 nan 0.000 0.449 250 D N 0.620 121.003 120.400 -0.028 0.000 2.144 250 D HA -0.053 4.587 4.640 0.000 0.000 0.200 250 D C 2.331 178.591 176.300 -0.067 0.000 0.978 250 D CA 1.790 55.768 54.000 -0.037 0.000 0.833 250 D CB -0.804 39.995 40.800 -0.003 0.000 0.961 250 D HN 0.691 nan 8.370 nan 0.000 0.470 251 T N -1.037 113.486 114.554 -0.052 0.000 2.867 251 T HA -0.142 4.208 4.350 0.000 0.000 0.268 251 T C 1.832 176.478 174.700 -0.090 0.000 1.057 251 T CA 1.261 63.325 62.100 -0.059 0.000 1.136 251 T CB -0.085 68.762 68.868 -0.036 0.000 0.874 251 T HN 0.111 nan 8.240 nan 0.000 0.466 252 K N 1.266 121.610 120.400 -0.094 0.000 2.057 252 K HA -0.084 4.237 4.320 0.000 0.000 0.207 252 K C 2.396 178.875 176.600 -0.202 0.000 1.049 252 K CA 1.134 57.353 56.287 -0.112 0.000 0.931 252 K CB -0.114 32.337 32.500 -0.082 0.000 0.714 252 K HN 0.311 nan 8.250 nan 0.000 0.440 253 K N 0.015 120.247 120.400 -0.280 0.000 2.097 253 K HA -0.063 4.257 4.320 0.000 0.000 0.205 253 K C 2.156 178.245 176.600 -0.851 0.000 1.050 253 K CA 1.060 56.975 56.287 -0.621 0.000 0.938 253 K CB -0.106 32.068 32.500 -0.544 0.000 0.718 253 K HN 0.233 nan 8.250 nan 0.000 0.442 254 A N 0.979 123.557 122.820 -0.403 0.000 1.933 254 A HA -0.125 4.196 4.320 0.000 0.000 0.218 254 A C 2.306 179.806 177.584 -0.141 0.000 1.175 254 A CA 1.360 53.276 52.037 -0.201 0.000 0.628 254 A CB -0.566 18.391 19.000 -0.072 0.000 0.814 254 A HN 0.071 nan 8.150 nan 0.000 0.444 255 V N -0.135 119.691 119.914 -0.147 0.000 2.358 255 V HA -0.252 3.868 4.120 0.000 0.000 0.246 255 V C 2.439 178.485 176.094 -0.081 0.000 1.047 255 V CA 2.297 64.546 62.300 -0.085 0.000 1.035 255 V CB -0.627 31.154 31.823 -0.070 0.000 0.658 255 V HN 0.543 nan 8.190 nan 0.000 0.452 256 K N -0.752 119.550 120.400 -0.164 0.000 2.103 256 K HA -0.182 4.138 4.320 0.000 0.000 0.207 256 K C 1.916 178.572 176.600 0.092 0.000 1.048 256 K CA 1.747 57.982 56.287 -0.086 0.000 0.930 256 K CB -0.189 32.205 32.500 -0.176 0.000 0.716 256 K HN 0.500 nan 8.250 nan 0.000 0.444 257 Y N 0.744 121.045 120.300 0.002 0.000 2.490 257 Y HA 0.078 4.628 4.550 0.000 0.000 0.281 257 Y C 1.864 177.765 175.900 0.001 0.000 1.174 257 Y CA -0.046 58.055 58.100 0.002 0.000 1.295 257 Y CB -0.374 38.087 38.460 0.002 0.000 1.062 257 Y HN 0.118 nan 8.280 nan 0.000 0.522 258 Q N 0.303 120.175 119.800 0.121 0.000 2.049 258 Q HA 0.112 4.452 4.340 0.000 0.000 0.198 258 Q C 0.866 176.901 176.000 0.058 0.000 0.971 258 Q CA 1.458 57.302 55.803 0.069 0.000 0.833 258 Q CB 0.167 28.926 28.738 0.034 0.000 0.896 258 Q HN 0.522 nan 8.270 nan 0.000 0.434 259 S N 0.000 115.734 115.700 0.056 0.000 2.498 259 S HA 0.000 4.470 4.470 0.000 0.000 0.327 259 S CA 0.000 58.226 58.200 0.043 0.000 1.107 259 S CB 0.000 63.224 63.200 0.039 0.000 0.593 259 S HN 0.000 nan 8.310 nan 0.000 0.517