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 1hvv_1_D DATA FIRST_RESID 193 DATA SEQUENCE SEIETRHSEI IKLENSIREL HDMFMDMAML VESQGEMIDR IEYNVEHAVD DATA SEQUENCE YVERAVSDTK K 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 193 S HA 0.000 nan 4.470 nan 0.000 0.327 193 S C 0.000 174.604 174.600 0.007 0.000 1.055 193 S CA 0.000 58.200 58.200 0.001 0.000 1.107 193 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 194 E N 0.060 120.265 120.200 0.008 0.000 2.160 194 E HA -0.098 4.252 4.350 0.000 0.000 0.195 194 E C 1.452 178.065 176.600 0.021 0.000 0.991 194 E CA 1.503 57.911 56.400 0.013 0.000 0.810 194 E CB -0.260 29.446 29.700 0.010 0.000 0.742 194 E HN 0.638 nan 8.360 nan 0.000 0.466 195 I N 0.877 121.459 120.570 0.020 0.000 2.252 195 I HA -0.248 3.922 4.170 0.000 0.000 0.245 195 I C 2.181 178.328 176.117 0.050 0.000 1.102 195 I CA 1.215 62.534 61.300 0.032 0.000 1.385 195 I CB -0.221 37.790 38.000 0.019 0.000 1.064 195 I HN 0.170 nan 8.210 nan 0.000 0.414 196 E N 0.276 120.492 120.200 0.026 0.000 2.051 196 E HA -0.184 4.166 4.350 0.000 0.000 0.192 196 E C 2.091 178.729 176.600 0.063 0.000 0.991 196 E CA 1.886 58.301 56.400 0.025 0.000 0.799 196 E CB -0.246 29.451 29.700 -0.005 0.000 0.748 196 E HN 0.450 nan 8.360 nan 0.000 0.449 197 T N 1.270 115.849 114.554 0.042 0.000 2.635 197 T HA -0.235 4.115 4.350 0.000 0.000 0.267 197 T C 1.846 176.576 174.700 0.049 0.000 1.040 197 T CA 1.476 63.599 62.100 0.039 0.000 1.156 197 T CB -0.251 68.631 68.868 0.023 0.000 0.863 197 T HN 0.143 nan 8.240 nan 0.000 0.430 198 R N 0.114 120.644 120.500 0.050 0.000 2.127 198 R HA -0.172 4.168 4.340 0.000 0.000 0.238 198 R C 2.373 178.703 176.300 0.051 0.000 1.134 198 R CA 1.422 57.546 56.100 0.040 0.000 0.975 198 R CB -0.473 29.848 30.300 0.035 0.000 0.865 198 R HN 0.548 nan 8.270 nan 0.000 0.447 199 H N 0.371 119.439 119.070 -0.004 0.000 2.395 199 H HA -0.036 4.520 4.556 0.000 0.000 0.299 199 H C 1.989 177.314 175.328 -0.005 0.000 1.070 199 H CA 1.848 57.894 56.048 -0.005 0.000 1.356 199 H CB 0.114 29.873 29.762 -0.004 0.000 1.401 199 H HN 0.363 nan 8.280 nan 0.000 0.524 200 S N 0.107 115.906 115.700 0.164 0.000 2.402 200 S HA -0.099 4.371 4.470 0.000 0.000 0.229 200 S C 1.913 176.524 174.600 0.020 0.000 1.021 200 S CA 0.998 59.260 58.200 0.103 0.000 0.974 200 S CB -0.201 63.045 63.200 0.077 0.000 0.800 200 S HN 0.485 nan 8.310 nan 0.000 0.484 201 E N 1.119 121.323 120.200 0.006 0.000 2.110 201 E HA -0.016 4.334 4.350 0.000 0.000 0.193 201 E C 1.980 178.554 176.600 -0.043 0.000 0.988 201 E CA 1.374 57.766 56.400 -0.014 0.000 0.804 201 E CB -0.331 29.365 29.700 -0.007 0.000 0.745 201 E HN 0.586 nan 8.360 nan 0.000 0.458 202 I N 0.802 121.323 120.570 -0.082 0.000 2.353 202 I HA -0.218 3.952 4.170 0.000 0.000 0.248 202 I C 2.057 178.099 176.117 -0.126 0.000 1.119 202 I CA 0.480 61.711 61.300 -0.116 0.000 1.417 202 I CB -0.072 37.823 38.000 -0.175 0.000 1.078 202 I HN 0.140 nan 8.210 nan 0.000 0.421 203 I N 1.007 121.488 120.570 -0.149 0.000 2.252 203 I HA -0.213 3.957 4.170 0.000 0.000 0.245 203 I C 2.413 178.500 176.117 -0.050 0.000 1.102 203 I CA 1.517 62.757 61.300 -0.101 0.000 1.385 203 I CB -1.138 36.825 38.000 -0.060 0.000 1.064 203 I HN 0.220 nan 8.210 nan 0.000 0.414 204 K N 0.365 120.745 120.400 -0.034 0.000 2.002 204 K HA -0.206 4.114 4.320 0.000 0.000 0.209 204 K C 2.067 178.649 176.600 -0.030 0.000 1.048 204 K CA 1.182 57.456 56.287 -0.023 0.000 0.930 204 K CB -0.552 31.940 32.500 -0.013 0.000 0.714 204 K HN 0.091 nan 8.250 nan 0.000 0.438 205 L N 2.293 123.496 121.223 -0.034 0.000 2.081 205 L HA -0.217 4.124 4.340 0.000 0.000 0.212 205 L C 1.853 178.700 176.870 -0.039 0.000 1.080 205 L CA 1.812 56.632 54.840 -0.033 0.000 0.754 205 L CB -0.425 41.615 42.059 -0.033 0.000 0.893 205 L HN 0.196 nan 8.230 nan 0.000 0.433 206 E N -0.584 119.588 120.200 -0.047 0.000 2.047 206 E HA -0.255 4.095 4.350 0.000 0.000 0.191 206 E C 1.843 178.416 176.600 -0.045 0.000 0.987 206 E CA 1.285 57.656 56.400 -0.049 0.000 0.799 206 E CB -0.240 29.425 29.700 -0.058 0.000 0.752 206 E HN 0.798 nan 8.360 nan 0.000 0.449 207 N N 0.162 118.839 118.700 -0.040 0.000 2.166 207 N HA -0.137 4.603 4.740 0.000 0.000 0.186 207 N C 1.640 177.127 175.510 -0.039 0.000 1.019 207 N CA 1.758 54.787 53.050 -0.035 0.000 0.856 207 N CB -0.284 38.187 38.487 -0.026 0.000 0.993 207 N HN -0.147 nan 8.380 nan 0.000 0.426 208 S N 0.111 115.788 115.700 -0.039 0.000 2.368 208 S HA 0.006 4.476 4.470 0.000 0.000 0.225 208 S C 1.844 176.409 174.600 -0.059 0.000 1.030 208 S CA 1.134 59.307 58.200 -0.044 0.000 0.999 208 S CB -0.394 62.784 63.200 -0.036 0.000 0.844 208 S HN 0.363 nan 8.310 nan 0.000 0.459 209 I N 0.932 121.471 120.570 -0.052 0.000 2.252 209 I HA -0.169 4.001 4.170 0.000 0.000 0.245 209 I C 2.733 178.816 176.117 -0.056 0.000 1.102 209 I CA 1.097 62.365 61.300 -0.054 0.000 1.385 209 I CB -0.283 37.695 38.000 -0.036 0.000 1.064 209 I HN 0.208 nan 8.210 nan 0.000 0.414 210 R N 1.024 121.492 120.500 -0.054 0.000 2.075 210 R HA -0.225 4.115 4.340 0.000 0.000 0.232 210 R C 2.206 178.491 176.300 -0.025 0.000 1.126 210 R CA 1.781 57.849 56.100 -0.054 0.000 0.963 210 R CB -0.145 30.116 30.300 -0.066 0.000 0.858 210 R HN 0.364 nan 8.270 nan 0.000 0.435 211 E N 0.217 120.387 120.200 -0.049 0.000 2.077 211 E HA -0.215 4.135 4.350 0.000 0.000 0.193 211 E C 1.989 178.515 176.600 -0.124 0.000 0.989 211 E CA 1.114 57.478 56.400 -0.059 0.000 0.800 211 E CB -0.068 29.599 29.700 -0.055 0.000 0.746 211 E HN 0.238 nan 8.360 nan 0.000 0.452 212 L N 1.248 122.354 121.223 -0.195 0.000 2.017 212 L HA -0.221 4.119 4.340 0.000 0.000 0.208 212 L C 2.412 178.886 176.870 -0.661 0.000 1.073 212 L CA 2.166 56.750 54.840 -0.427 0.000 0.745 212 L CB -0.848 40.958 42.059 -0.423 0.000 0.894 212 L HN 0.345 nan 8.230 nan 0.000 0.432 213 H N -0.580 118.213 119.070 -0.462 0.000 2.390 213 H HA -0.182 4.375 4.556 0.000 0.000 0.298 213 H C 1.414 176.652 175.328 -0.150 0.000 1.106 213 H CA 2.098 57.973 56.048 -0.287 0.000 1.297 213 H CB 0.056 29.756 29.762 -0.103 0.000 1.375 213 H HN 0.443 nan 8.280 nan 0.000 0.509 214 D N 0.003 120.403 120.400 -0.001 0.000 2.194 214 D HA -0.074 4.566 4.640 0.000 0.000 0.204 214 D C 2.497 178.776 176.300 -0.035 0.000 0.964 214 D CA 0.612 54.625 54.000 0.023 0.000 0.846 214 D CB -0.208 40.619 40.800 0.045 0.000 0.962 214 D HN 0.437 nan 8.370 nan 0.000 0.490 215 M N -0.294 119.245 119.600 -0.101 0.000 2.117 215 M HA -0.119 4.361 4.480 0.000 0.000 0.262 215 M C 1.672 178.035 176.300 0.104 0.000 1.065 215 M CA 0.963 56.245 55.300 -0.030 0.000 1.114 215 M CB -0.183 32.374 32.600 -0.072 0.000 1.361 215 M HN -0.054 nan 8.290 nan 0.000 0.408 216 F N 0.212 120.115 119.950 -0.078 0.000 2.171 216 F HA -0.180 4.347 4.527 0.000 0.000 0.300 216 F C 2.380 178.109 175.800 -0.118 0.000 1.090 216 F CA 1.035 58.970 58.000 -0.108 0.000 1.293 216 F CB -1.036 37.865 39.000 -0.165 0.000 1.013 216 F HN 0.154 nan 8.300 nan 0.000 0.486 217 M N -0.223 119.407 119.600 0.048 0.000 2.099 217 M HA -0.171 4.309 4.480 0.000 0.000 0.262 217 M C 1.811 178.127 176.300 0.028 0.000 1.067 217 M CA 1.445 56.748 55.300 0.006 0.000 1.124 217 M CB -1.119 31.480 32.600 -0.002 0.000 1.353 217 M HN 0.032 nan 8.290 nan 0.000 0.410 218 D N 0.183 120.604 120.400 0.035 0.000 2.149 218 D HA -0.188 4.452 4.640 0.000 0.000 0.198 218 D C 1.823 178.144 176.300 0.035 0.000 0.990 218 D CA 1.237 55.255 54.000 0.031 0.000 0.839 218 D CB -0.305 40.512 40.800 0.029 0.000 0.948 218 D HN 0.234 nan 8.370 nan 0.000 0.460 219 M N 1.102 120.735 119.600 0.055 0.000 2.099 219 M HA -0.036 4.444 4.480 0.000 0.000 0.262 219 M C 1.969 178.279 176.300 0.017 0.000 1.067 219 M CA 1.457 56.783 55.300 0.043 0.000 1.124 219 M CB -0.520 32.118 32.600 0.064 0.000 1.353 219 M HN -0.031 nan 8.290 nan 0.000 0.410 220 A N 0.060 122.887 122.820 0.012 0.000 1.892 220 A HA -0.232 4.088 4.320 0.000 0.000 0.218 220 A C 2.263 179.847 177.584 0.001 0.000 1.188 220 A CA 2.349 54.384 52.037 -0.004 0.000 0.631 220 A CB -0.825 18.171 19.000 -0.008 0.000 0.822 220 A HN 0.643 nan 8.150 nan 0.000 0.447 221 M N -1.455 118.150 119.600 0.008 0.000 2.117 221 M HA -0.119 4.361 4.480 0.000 0.000 0.262 221 M C 2.179 178.483 176.300 0.007 0.000 1.065 221 M CA 1.416 56.721 55.300 0.008 0.000 1.114 221 M CB -0.348 32.259 32.600 0.011 0.000 1.361 221 M HN 0.476 nan 8.290 nan 0.000 0.408 222 L N 0.020 121.248 121.223 0.010 0.000 2.083 222 L HA -0.111 4.229 4.340 0.000 0.000 0.209 222 L C 2.095 178.968 176.870 0.005 0.000 1.083 222 L CA 1.570 56.415 54.840 0.009 0.000 0.752 222 L CB -0.514 41.553 42.059 0.013 0.000 0.899 222 L HN 0.025 nan 8.230 nan 0.000 0.433 223 V N -0.281 119.634 119.914 0.002 0.000 2.427 223 V HA -0.225 3.895 4.120 0.000 0.000 0.248 223 V C 2.433 178.526 176.094 -0.002 0.000 1.051 223 V CA 1.839 64.138 62.300 -0.003 0.000 1.048 223 V CB -0.606 31.212 31.823 -0.010 0.000 0.666 223 V HN 0.508 nan 8.190 nan 0.000 0.456 224 E N -0.180 120.019 120.200 -0.002 0.000 2.152 224 E HA -0.165 4.185 4.350 0.000 0.000 0.192 224 E C 2.379 178.979 176.600 0.001 0.000 0.983 224 E CA 1.306 57.705 56.400 -0.001 0.000 0.818 224 E CB -0.204 29.495 29.700 -0.001 0.000 0.758 224 E HN 0.521 nan 8.360 nan 0.000 0.467 225 S N 0.885 116.586 115.700 0.003 0.000 2.368 225 S HA -0.196 4.274 4.470 0.000 0.000 0.224 225 S C 1.979 176.582 174.600 0.005 0.000 1.029 225 S CA 1.207 59.410 58.200 0.004 0.000 0.988 225 S CB -0.025 63.179 63.200 0.005 0.000 0.838 225 S HN 0.208 nan 8.310 nan 0.000 0.462 226 Q N -0.049 119.754 119.800 0.005 0.000 2.224 226 Q HA 0.010 4.350 4.340 0.000 0.000 0.203 226 Q C 2.288 178.292 176.000 0.007 0.000 0.970 226 Q CA 1.065 56.872 55.803 0.006 0.000 0.865 226 Q CB -0.537 28.205 28.738 0.005 0.000 0.922 226 Q HN 0.695 nan 8.270 nan 0.000 0.445 227 G N 1.119 109.922 108.800 0.004 0.000 2.448 227 G HA2 -0.249 3.711 3.960 0.000 0.000 0.219 227 G HA3 -0.249 3.711 3.960 0.000 0.000 0.219 227 G C 1.079 175.982 174.900 0.005 0.000 1.127 227 G CA 0.543 45.645 45.100 0.004 0.000 0.766 227 G HN 0.337 nan 8.290 nan 0.000 0.552 228 E N -0.636 119.567 120.200 0.005 0.000 2.112 228 E HA -0.018 4.332 4.350 0.000 0.000 0.190 228 E C 2.302 178.910 176.600 0.012 0.000 0.979 228 E CA 0.757 57.160 56.400 0.004 0.000 0.814 228 E CB -0.152 29.549 29.700 0.001 0.000 0.762 228 E HN 0.391 nan 8.360 nan 0.000 0.460 229 M N 1.087 120.695 119.600 0.014 0.000 2.159 229 M HA -0.104 4.376 4.480 0.000 0.000 0.263 229 M C 1.864 178.180 176.300 0.027 0.000 1.063 229 M CA 1.439 56.752 55.300 0.021 0.000 1.110 229 M CB -0.043 32.567 32.600 0.017 0.000 1.374 229 M HN 0.031 nan 8.290 nan 0.000 0.411 230 I N -0.304 120.279 120.570 0.022 0.000 2.315 230 I HA -0.264 3.906 4.170 0.000 0.000 0.248 230 I C 1.614 177.753 176.117 0.037 0.000 1.117 230 I CA 0.987 62.303 61.300 0.026 0.000 1.404 230 I CB -0.729 37.282 38.000 0.018 0.000 1.071 230 I HN 0.239 nan 8.210 nan 0.000 0.419 231 D N 0.633 121.051 120.400 0.030 0.000 2.144 231 D HA -0.204 4.436 4.640 0.000 0.000 0.199 231 D C 2.178 178.519 176.300 0.067 0.000 0.984 231 D CA 1.063 55.083 54.000 0.034 0.000 0.834 231 D CB -0.205 40.598 40.800 0.006 0.000 0.955 231 D HN 0.135 nan 8.370 nan 0.000 0.465 232 R N 1.027 121.567 120.500 0.067 0.000 2.081 232 R HA -0.018 4.322 4.340 0.000 0.000 0.235 232 R C 2.247 178.627 176.300 0.134 0.000 1.131 232 R CA 0.964 57.131 56.100 0.112 0.000 0.960 232 R CB -0.810 29.537 30.300 0.077 0.000 0.856 232 R HN 0.173 nan 8.270 nan 0.000 0.436 233 I N 0.482 121.103 120.570 0.084 0.000 2.179 233 I HA -0.231 3.939 4.170 0.000 0.000 0.242 233 I C 2.391 178.558 176.117 0.082 0.000 1.088 233 I CA 1.815 63.156 61.300 0.068 0.000 1.357 233 I CB -0.417 37.609 38.000 0.044 0.000 1.051 233 I HN 0.415 nan 8.210 nan 0.000 0.409 234 E N 0.542 120.796 120.200 0.090 0.000 2.118 234 E HA -0.311 4.039 4.350 0.000 0.000 0.195 234 E C 2.243 178.936 176.600 0.156 0.000 0.992 234 E CA 1.426 57.884 56.400 0.097 0.000 0.804 234 E CB -0.232 29.516 29.700 0.081 0.000 0.741 234 E HN 0.495 nan 8.360 nan 0.000 0.458 235 Y N 1.432 121.748 120.300 0.028 0.000 2.200 235 Y HA -0.142 4.408 4.550 0.000 0.000 0.290 235 Y C 1.740 177.675 175.900 0.058 0.000 1.137 235 Y CA 1.841 59.961 58.100 0.034 0.000 1.163 235 Y CB -0.368 38.101 38.460 0.015 0.000 0.988 235 Y HN 0.088 nan 8.280 nan 0.000 0.518 236 N N -0.167 118.533 118.700 -0.001 0.000 2.142 236 N HA -0.150 4.590 4.740 0.000 0.000 0.186 236 N C 2.035 177.544 175.510 -0.003 0.000 1.023 236 N CA 1.680 54.684 53.050 -0.076 0.000 0.852 236 N CB -0.681 37.797 38.487 -0.015 0.000 0.998 236 N HN 0.299 nan 8.380 nan 0.000 0.424 237 V N 1.834 121.765 119.914 0.029 0.000 2.358 237 V HA -0.136 3.984 4.120 0.000 0.000 0.246 237 V C 2.169 178.284 176.094 0.034 0.000 1.047 237 V CA 1.371 63.689 62.300 0.030 0.000 1.035 237 V CB -0.345 31.499 31.823 0.035 0.000 0.658 237 V HN 0.221 nan 8.190 nan 0.000 0.452 238 E N -0.234 120.001 120.200 0.058 0.000 2.110 238 E HA -0.252 4.098 4.350 0.000 0.000 0.193 238 E C 2.136 178.775 176.600 0.064 0.000 0.988 238 E CA 1.709 58.150 56.400 0.068 0.000 0.804 238 E CB -0.414 29.352 29.700 0.110 0.000 0.745 238 E HN 0.804 nan 8.360 nan 0.000 0.458 239 H N 0.485 119.523 119.070 -0.054 0.000 2.395 239 H HA 0.082 4.638 4.556 0.000 0.000 0.299 239 H C 1.796 177.127 175.328 0.005 0.000 1.070 239 H CA 1.726 57.735 56.048 -0.064 0.000 1.356 239 H CB -0.047 29.599 29.762 -0.193 0.000 1.401 239 H HN 0.112 nan 8.280 nan 0.000 0.524 240 A N -0.026 122.734 122.820 -0.100 0.000 1.930 240 A HA -0.082 4.239 4.320 0.000 0.000 0.217 240 A C 2.643 180.206 177.584 -0.034 0.000 1.175 240 A CA 1.529 53.520 52.037 -0.076 0.000 0.627 240 A CB -0.875 18.122 19.000 -0.006 0.000 0.815 240 A HN 0.331 nan 8.150 nan 0.000 0.443 241 V N 0.492 120.389 119.914 -0.029 0.000 2.358 241 V HA -0.220 3.900 4.120 0.000 0.000 0.246 241 V C 2.426 178.492 176.094 -0.047 0.000 1.047 241 V CA 2.310 64.595 62.300 -0.026 0.000 1.035 241 V CB -0.656 31.163 31.823 -0.007 0.000 0.658 241 V HN 0.622 nan 8.190 nan 0.000 0.452 242 D N -0.785 119.585 120.400 -0.051 0.000 2.084 242 D HA -0.244 4.396 4.640 0.000 0.000 0.194 242 D C 2.034 178.289 176.300 -0.074 0.000 0.990 242 D CA 1.703 55.676 54.000 -0.045 0.000 0.826 242 D CB -0.238 40.558 40.800 -0.007 0.000 0.971 242 D HN 0.496 nan 8.370 nan 0.000 0.453 243 Y N 1.502 121.650 120.300 -0.254 0.000 2.053 243 Y HA -0.263 4.287 4.550 0.000 0.000 0.277 243 Y C 2.297 178.123 175.900 -0.123 0.000 1.159 243 Y CA 2.786 60.753 58.100 -0.222 0.000 1.125 243 Y CB -0.895 37.372 38.460 -0.322 0.000 0.969 243 Y HN -0.015 nan 8.280 nan 0.000 0.492 244 V N -1.451 118.216 119.914 -0.413 0.000 2.515 244 V HA -0.178 3.942 4.120 0.000 0.000 0.250 244 V C 1.868 177.791 176.094 -0.284 0.000 1.058 244 V CA 2.117 64.154 62.300 -0.438 0.000 1.064 244 V CB -0.776 30.934 31.823 -0.189 0.000 0.675 244 V HN 0.502 nan 8.190 nan 0.000 0.461 245 E N 0.476 120.566 120.200 -0.183 0.000 2.072 245 E HA -0.118 4.232 4.350 0.000 0.000 0.190 245 E C 2.469 178.993 176.600 -0.126 0.000 0.982 245 E CA 1.140 57.466 56.400 -0.123 0.000 0.803 245 E CB -0.163 29.493 29.700 -0.074 0.000 0.755 245 E HN 0.595 nan 8.360 nan 0.000 0.453 246 R N 0.662 121.079 120.500 -0.138 0.000 2.073 246 R HA -0.079 4.261 4.340 0.000 0.000 0.234 246 R C 2.403 178.619 176.300 -0.139 0.000 1.134 246 R CA 1.187 57.223 56.100 -0.107 0.000 0.952 246 R CB -0.357 29.901 30.300 -0.070 0.000 0.850 246 R HN 0.086 nan 8.270 nan 0.000 0.433 247 A N 0.445 123.115 122.820 -0.250 0.000 2.019 247 A HA -0.088 4.232 4.320 0.000 0.000 0.219 247 A C 2.148 179.631 177.584 -0.168 0.000 1.164 247 A CA 1.168 53.057 52.037 -0.246 0.000 0.644 247 A CB -0.160 18.564 19.000 -0.460 0.000 0.805 247 A HN 0.158 nan 8.150 nan 0.000 0.449 248 V N -0.796 119.021 119.914 -0.162 0.000 3.506 248 V HA -0.027 4.093 4.120 0.000 0.000 0.263 248 V C 2.236 178.285 176.094 -0.076 0.000 1.203 248 V CA 1.633 63.868 62.300 -0.109 0.000 1.133 248 V CB 0.185 31.944 31.823 -0.107 0.000 0.802 248 V HN 0.561 nan 8.190 nan 0.000 0.459 249 S N 0.688 116.344 115.700 -0.074 0.000 2.412 249 S HA -0.089 4.381 4.470 0.000 0.000 0.223 249 S C 1.746 176.321 174.600 -0.041 0.000 1.048 249 S CA 0.966 59.136 58.200 -0.050 0.000 0.954 249 S CB -0.199 62.974 63.200 -0.045 0.000 0.840 249 S HN 0.858 nan 8.310 nan 0.000 0.503 250 D N 1.880 122.253 120.400 -0.045 0.000 2.221 250 D HA -0.106 4.534 4.640 0.000 0.000 0.204 250 D C 0.752 177.035 176.300 -0.029 0.000 0.982 250 D CA 1.125 55.106 54.000 -0.032 0.000 0.857 250 D CB -1.083 39.700 40.800 -0.030 0.000 0.934 250 D HN 0.219 nan 8.370 nan 0.000 0.475 251 T N 0.896 115.427 114.554 -0.038 0.000 3.418 251 T HA 0.098 4.448 4.350 0.000 0.000 0.239 251 T C -0.380 174.304 174.700 -0.028 0.000 0.905 251 T CA -0.443 61.638 62.100 -0.032 0.000 0.929 251 T CB -0.727 68.117 68.868 -0.039 0.000 1.121 251 T HN 0.215 nan 8.240 nan 0.000 0.608 252 K N 1.353 121.739 120.400 -0.024 0.000 4.789 252 K HA -0.097 4.223 4.320 0.000 0.000 0.520 252 K C 0.159 176.745 176.600 -0.022 0.000 1.309 252 K CA 0.791 57.065 56.287 -0.020 0.000 1.141 252 K CB -0.966 31.525 32.500 -0.016 0.000 1.885 252 K HN 0.598 nan 8.250 nan 0.000 0.283 253 K N 0.000 120.386 120.400 -0.023 0.000 2.780 253 K HA 0.000 4.320 4.320 0.000 0.000 0.191 253 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 253 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 253 K HN 0.000 nan 8.250 nan 0.000 0.543