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 3hhz_1_E DATA FIRST_RESID 193 DATA SEQUENCE AVSDVWSLSK TSMTFQPKKA SLQPLTISLD ELFSSRGEFI SVGGNGRMSH DATA SEQUENCE KEAILLGLRY KKLYNQARVK YSL 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 A HA 0.000 nan 4.320 nan 0.000 0.000 193 A C 0.000 177.594 177.584 0.017 0.000 0.000 193 A CA 0.000 51.961 52.037 -0.127 0.000 0.000 193 A CB 0.000 18.944 19.000 -0.094 0.000 0.000 194 V N -0.576 119.391 119.914 0.088 0.000 2.843 194 V HA 0.707 4.827 4.120 -0.000 0.000 0.366 194 V C -0.016 176.177 176.094 0.165 0.000 1.283 194 V CA 0.164 62.526 62.300 0.102 0.000 1.303 194 V CB -0.671 31.188 31.823 0.061 0.000 1.418 194 V HN 0.881 nan 8.190 nan 0.000 0.598 195 S N -0.185 115.657 115.700 0.238 0.000 2.537 195 S HA 0.402 4.872 4.470 -0.000 0.000 0.271 195 S C -0.211 174.503 174.600 0.190 0.000 1.148 195 S CA -0.520 57.810 58.200 0.217 0.000 0.868 195 S CB 2.150 65.518 63.200 0.281 0.000 1.115 195 S HN 0.415 nan 8.310 nan 0.000 0.461 196 D N 0.819 121.287 120.400 0.113 0.000 2.363 196 D HA 0.039 4.679 4.640 -0.000 0.000 0.220 196 D C 1.261 177.608 176.300 0.078 0.000 0.994 196 D CA 0.390 54.441 54.000 0.085 0.000 0.890 196 D CB 0.361 41.191 40.800 0.051 0.000 0.906 196 D HN 0.222 nan 8.370 nan 0.000 0.530 197 V N -1.166 118.793 119.914 0.075 0.000 3.621 197 V HA 0.110 4.230 4.120 -0.000 0.000 0.285 197 V C 0.868 176.969 176.094 0.013 0.000 1.346 197 V CA 0.013 62.325 62.300 0.021 0.000 1.104 197 V CB -0.215 31.597 31.823 -0.018 0.000 0.913 197 V HN 0.338 nan 8.190 nan 0.000 0.432 198 W N 0.134 121.449 121.300 0.025 0.000 2.519 198 W HA -0.090 4.570 4.660 -0.000 0.000 0.266 198 W C 2.329 178.841 176.519 -0.010 0.000 1.253 198 W CA 0.976 58.322 57.345 0.002 0.000 1.274 198 W CB 0.186 29.660 29.460 0.024 0.000 1.114 198 W HN 0.206 nan 8.180 nan 0.000 0.596 199 S N 0.292 116.139 115.700 0.244 0.000 2.584 199 S HA -0.073 4.397 4.470 -0.000 0.000 0.240 199 S C 0.874 175.529 174.600 0.093 0.000 0.975 199 S CA 0.579 58.860 58.200 0.134 0.000 0.949 199 S CB -0.230 63.014 63.200 0.072 0.000 0.761 199 S HN 0.019 nan 8.310 nan 0.000 0.536 200 L N 1.041 122.328 121.223 0.107 0.000 3.255 200 L HA 0.294 4.634 4.340 -0.000 0.000 0.293 200 L C 1.580 178.513 176.870 0.106 0.000 1.302 200 L CA 0.219 55.084 54.840 0.042 0.000 0.977 200 L CB -0.843 41.176 42.059 -0.067 0.000 1.390 200 L HN 0.273 nan 8.230 nan 0.000 0.588 201 S N -1.094 114.713 115.700 0.179 0.000 2.461 201 S HA -0.093 4.377 4.470 -0.000 0.000 0.228 201 S C 1.625 176.296 174.600 0.119 0.000 1.005 201 S CA 0.669 58.992 58.200 0.204 0.000 0.942 201 S CB 0.190 63.630 63.200 0.400 0.000 0.776 201 S HN 0.370 nan 8.310 nan 0.000 0.514 202 K N 1.932 122.383 120.400 0.085 0.000 2.358 202 K HA 0.131 4.451 4.320 -0.000 0.000 0.200 202 K C -0.095 176.526 176.600 0.035 0.000 1.030 202 K CA 0.236 56.552 56.287 0.049 0.000 1.097 202 K CB 0.432 32.952 32.500 0.033 0.000 0.862 202 K HN 0.547 nan 8.250 nan 0.000 0.534 203 T N -0.087 114.493 114.554 0.043 0.000 2.743 203 T HA 0.296 4.646 4.350 -0.000 0.000 0.293 203 T C 0.259 175.018 174.700 0.099 0.000 0.945 203 T CA -0.813 61.305 62.100 0.030 0.000 1.030 203 T CB 1.352 70.189 68.868 -0.053 0.000 0.912 203 T HN 0.104 nan 8.240 nan 0.000 0.483 204 S N 4.441 120.174 115.700 0.055 0.000 2.681 204 S HA 0.757 5.227 4.470 -0.000 0.000 0.270 204 S C 0.011 174.623 174.600 0.020 0.000 1.209 204 S CA -1.072 57.146 58.200 0.030 0.000 0.988 204 S CB 0.684 63.877 63.200 -0.012 0.000 1.006 204 S HN 0.801 nan 8.310 nan 0.000 0.558 205 M N 0.505 120.051 119.600 -0.089 0.000 2.796 205 M HA 0.489 4.969 4.480 -0.000 0.000 0.303 205 M C -1.097 175.026 176.300 -0.296 0.000 1.240 205 M CA -0.612 54.539 55.300 -0.248 0.000 0.831 205 M CB 2.527 34.860 32.600 -0.446 0.000 1.750 205 M HN 0.732 nan 8.290 nan 0.000 0.484 206 T N 1.474 115.755 114.554 -0.456 0.000 3.187 206 T HA 0.471 4.821 4.350 -0.000 0.000 0.328 206 T C -1.288 173.176 174.700 -0.394 0.000 0.951 206 T CA -0.412 61.496 62.100 -0.320 0.000 1.049 206 T CB 0.145 68.913 68.868 -0.166 0.000 1.015 206 T HN 0.247 nan 8.240 nan 0.000 0.461 207 F N 2.870 122.740 119.950 -0.133 0.000 2.411 207 F HA 0.392 4.919 4.527 0.000 0.000 0.355 207 F C 0.998 176.767 175.800 -0.051 0.000 1.117 207 F CA -0.982 56.953 58.000 -0.109 0.000 1.139 207 F CB 0.952 39.845 39.000 -0.179 0.000 1.120 207 F HN 0.241 nan 8.300 nan 0.000 0.493 208 Q N 5.401 125.328 119.800 0.212 0.000 2.332 208 Q HA 0.167 4.507 4.340 -0.000 0.000 0.263 208 Q C -2.270 173.926 176.000 0.327 0.000 0.979 208 Q CA -1.983 53.939 55.803 0.198 0.000 0.885 208 Q CB 0.497 29.311 28.738 0.128 0.000 1.218 208 Q HN 0.291 nan 8.270 nan 0.000 0.405 209 P HA -0.005 nan 4.420 nan 0.000 0.267 209 P C 0.232 177.590 177.300 0.098 0.000 1.205 209 P CA 0.127 63.389 63.100 0.270 0.000 0.765 209 P CB 0.859 32.664 31.700 0.176 0.000 0.828 210 K N 2.919 123.319 120.400 0.001 0.000 2.103 210 K HA -0.055 4.265 4.320 -0.000 0.000 0.204 210 K C 0.954 177.537 176.600 -0.027 0.000 1.052 210 K CA 0.889 57.168 56.287 -0.014 0.000 0.945 210 K CB 0.086 32.555 32.500 -0.050 0.000 0.722 210 K HN 0.287 nan 8.250 nan 0.000 0.443 211 K N 0.400 120.765 120.400 -0.059 0.000 2.230 211 K HA 0.017 4.337 4.320 -0.000 0.000 0.253 211 K C 0.998 177.590 176.600 -0.012 0.000 1.008 211 K CA 0.433 56.694 56.287 -0.043 0.000 0.910 211 K CB 0.952 33.414 32.500 -0.063 0.000 0.994 211 K HN 0.161 nan 8.250 nan 0.000 0.495 212 A N 1.559 124.374 122.820 -0.009 0.000 1.824 212 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 212 A C 0.672 178.262 177.584 0.010 0.000 1.209 212 A CA 1.860 53.898 52.037 0.002 0.000 0.614 212 A CB -0.665 18.334 19.000 -0.001 0.000 0.852 212 A HN 0.690 nan 8.150 nan 0.000 0.447 213 S N -0.688 115.016 115.700 0.007 0.000 2.404 213 S HA 0.705 5.175 4.470 -0.000 0.000 0.309 213 S C -0.733 173.877 174.600 0.017 0.000 1.076 213 S CA -0.502 57.706 58.200 0.013 0.000 1.095 213 S CB 0.490 63.696 63.200 0.010 0.000 0.972 213 S HN 0.516 nan 8.310 nan 0.000 0.484 214 L N 1.437 122.680 121.223 0.033 0.000 2.653 214 L HA 0.461 4.801 4.340 -0.000 0.000 0.257 214 L C -1.253 175.661 176.870 0.074 0.000 0.969 214 L CA -0.661 54.210 54.840 0.050 0.000 0.869 214 L CB 2.321 44.409 42.059 0.048 0.000 1.439 214 L HN 0.589 nan 8.230 nan 0.000 0.414 215 Q N 2.660 122.511 119.800 0.086 0.000 2.259 215 Q HA 0.439 4.779 4.340 -0.000 0.000 0.246 215 Q C -2.369 173.701 176.000 0.117 0.000 0.920 215 Q CA -1.296 54.556 55.803 0.082 0.000 0.895 215 Q CB 1.186 29.961 28.738 0.063 0.000 1.220 215 Q HN 0.192 nan 8.270 nan 0.000 0.439 216 P HA -0.033 nan 4.420 nan 0.000 0.266 216 P C -1.148 176.157 177.300 0.009 0.000 1.195 216 P CA -0.102 63.031 63.100 0.055 0.000 0.768 216 P CB 0.353 32.062 31.700 0.014 0.000 0.838 217 L N 3.988 125.151 121.223 -0.101 0.000 2.334 217 L HA 0.217 4.557 4.340 -0.000 0.000 0.286 217 L C -0.282 176.515 176.870 -0.122 0.000 1.108 217 L CA 0.359 55.066 54.840 -0.221 0.000 0.875 217 L CB -0.407 41.200 42.059 -0.755 0.000 1.246 217 L HN 0.273 nan 8.230 nan 0.000 0.439 218 T N 5.846 120.357 114.554 -0.071 0.000 2.780 218 T HA 0.509 4.859 4.350 -0.000 0.000 0.294 218 T C -0.391 174.282 174.700 -0.044 0.000 0.949 218 T CA -0.014 62.048 62.100 -0.062 0.000 1.074 218 T CB 0.954 69.797 68.868 -0.041 0.000 0.910 218 T HN 0.429 nan 8.240 nan 0.000 0.501 219 I N 2.665 123.208 120.570 -0.046 0.000 2.569 219 I HA 0.593 4.763 4.170 -0.000 0.000 0.290 219 I C -0.536 175.556 176.117 -0.040 0.000 1.088 219 I CA -0.153 61.133 61.300 -0.024 0.000 1.047 219 I CB 2.128 40.153 38.000 0.041 0.000 1.237 219 I HN 0.637 nan 8.210 nan 0.000 0.421 220 S N 5.886 121.561 115.700 -0.042 0.000 2.634 220 S HA 0.585 5.055 4.470 -0.000 0.000 0.296 220 S C 0.664 175.227 174.600 -0.060 0.000 1.104 220 S CA -0.675 57.505 58.200 -0.032 0.000 0.920 220 S CB 1.326 64.521 63.200 -0.008 0.000 1.111 220 S HN 0.662 nan 8.310 nan 0.000 0.493 221 L N 1.324 122.524 121.223 -0.037 0.000 2.179 221 L HA 0.069 4.409 4.340 -0.000 0.000 0.208 221 L C 2.095 178.964 176.870 -0.001 0.000 1.096 221 L CA 0.880 55.684 54.840 -0.059 0.000 0.779 221 L CB -0.324 41.660 42.059 -0.125 0.000 0.922 221 L HN 0.717 nan 8.230 nan 0.000 0.443 222 D N -0.002 120.429 120.400 0.051 0.000 2.219 222 D HA -0.160 4.480 4.640 -0.000 0.000 0.205 222 D C 1.936 178.206 176.300 -0.050 0.000 0.970 222 D CA 0.858 54.914 54.000 0.093 0.000 0.851 222 D CB 0.304 41.160 40.800 0.094 0.000 0.943 222 D HN 0.313 nan 8.370 nan 0.000 0.488 223 E N 0.041 120.161 120.200 -0.134 0.000 2.076 223 E HA -0.099 4.251 4.350 -0.000 0.000 0.190 223 E C 2.089 178.333 176.600 -0.594 0.000 0.979 223 E CA 0.301 56.539 56.400 -0.270 0.000 0.807 223 E CB -0.333 29.265 29.700 -0.170 0.000 0.761 223 E HN 0.278 nan 8.360 nan 0.000 0.454 224 L N -0.510 120.419 121.223 -0.489 0.000 2.492 224 L HA 0.115 4.455 4.340 -0.000 0.000 0.223 224 L C 0.050 176.342 176.870 -0.964 0.000 1.132 224 L CA 0.704 55.118 54.840 -0.710 0.000 0.850 224 L CB -0.284 41.424 42.059 -0.584 0.000 0.966 224 L HN -0.077 nan 8.230 nan 0.000 0.454 225 F N -2.331 117.479 119.950 -0.233 0.000 2.579 225 F HA 0.288 4.815 4.527 -0.000 0.000 0.325 225 F C 1.402 177.203 175.800 0.002 0.000 1.162 225 F CA -0.469 57.504 58.000 -0.045 0.000 0.946 225 F CB 1.427 40.437 39.000 0.017 0.000 1.211 225 F HN -0.383 nan 8.300 nan 0.000 0.447 226 S N 1.266 117.076 115.700 0.184 0.000 2.380 226 S HA -0.104 4.366 4.470 -0.000 0.000 0.229 226 S C 0.910 175.611 174.600 0.168 0.000 1.043 226 S CA 2.102 60.383 58.200 0.134 0.000 1.038 226 S CB 0.082 63.382 63.200 0.166 0.000 0.872 226 S HN 0.700 nan 8.310 nan 0.000 0.456 227 S N -1.753 114.101 115.700 0.257 0.000 3.407 227 S HA 0.278 4.748 4.470 -0.000 0.000 0.315 227 S C 0.548 175.387 174.600 0.400 0.000 1.211 227 S CA -0.332 57.993 58.200 0.207 0.000 1.148 227 S CB 0.373 63.614 63.200 0.068 0.000 1.511 227 S HN 0.478 nan 8.310 nan 0.000 0.604 228 R N 0.813 121.460 120.500 0.245 0.000 2.246 228 R HA 0.271 4.611 4.340 -0.000 0.000 0.199 228 R C 1.107 177.557 176.300 0.250 0.000 0.984 228 R CA 0.959 57.295 56.100 0.392 0.000 1.015 228 R CB -0.609 29.814 30.300 0.205 0.000 0.930 228 R HN 0.469 nan 8.270 nan 0.000 0.475 229 G N 1.046 109.951 108.800 0.175 0.000 3.452 229 G HA2 0.028 3.988 3.960 -0.000 0.000 0.258 229 G HA3 0.028 3.988 3.960 -0.000 0.000 0.258 229 G C 0.293 175.294 174.900 0.167 0.000 1.305 229 G CA 0.143 45.322 45.100 0.133 0.000 1.514 229 G HN 0.523 nan 8.290 nan 0.000 0.593 230 E N -1.331 119.002 120.200 0.221 0.000 2.349 230 E HA 0.035 4.385 4.350 -0.000 0.000 0.230 230 E C 1.028 177.790 176.600 0.271 0.000 1.073 230 E CA -0.393 56.175 56.400 0.280 0.000 1.635 230 E CB -0.706 29.231 29.700 0.396 0.000 3.361 230 E HN 0.042 nan 8.360 nan 0.000 1.066 231 F N 1.687 121.611 119.950 -0.044 0.000 2.219 231 F HA 0.247 4.774 4.527 -0.000 0.000 0.294 231 F C 1.527 177.172 175.800 -0.258 0.000 1.086 231 F CA 1.054 58.744 58.000 -0.515 0.000 1.330 231 F CB 0.014 38.404 39.000 -1.016 0.000 1.047 231 F HN 0.091 nan 8.300 nan 0.000 0.495 232 I N -0.082 120.332 120.570 -0.260 0.000 2.756 232 I HA -0.176 3.994 4.170 -0.000 0.000 0.262 232 I C 2.227 178.226 176.117 -0.196 0.000 1.225 232 I CA 0.894 62.017 61.300 -0.294 0.000 1.472 232 I CB -1.744 36.215 38.000 -0.069 0.000 1.094 232 I HN 0.151 nan 8.210 nan 0.000 0.454 233 S N 0.935 116.574 115.700 -0.100 0.000 2.377 233 S HA -0.074 4.396 4.470 -0.000 0.000 0.223 233 S C 2.136 176.700 174.600 -0.061 0.000 1.030 233 S CA 1.399 59.572 58.200 -0.045 0.000 0.970 233 S CB -0.145 63.070 63.200 0.025 0.000 0.830 233 S HN 0.452 nan 8.310 nan 0.000 0.473 234 V N -1.339 118.534 119.914 -0.069 0.000 2.331 234 V HA 0.474 4.594 4.120 -0.000 0.000 0.242 234 V C 1.222 177.253 176.094 -0.105 0.000 1.034 234 V CA 1.253 63.534 62.300 -0.031 0.000 1.027 234 V CB -0.821 31.058 31.823 0.093 0.000 0.667 234 V HN 0.440 nan 8.190 nan 0.000 0.457 235 G N -0.169 108.476 108.800 -0.259 0.000 4.918 235 G HA2 0.384 4.344 3.960 -0.000 0.000 0.220 235 G HA3 0.384 4.344 3.960 -0.000 0.000 0.220 235 G C 0.346 174.896 174.900 -0.584 0.000 2.090 235 G CA -0.078 44.852 45.100 -0.283 0.000 0.632 235 G HN 0.798 nan 8.290 nan 0.000 0.234 236 G N 0.979 109.248 108.800 -0.886 0.000 3.392 236 G HA2 0.179 4.139 3.960 -0.000 0.000 0.247 236 G HA3 0.179 4.139 3.960 -0.000 0.000 0.247 236 G C 0.170 174.718 174.900 -0.586 0.000 1.161 236 G CA -0.467 43.778 45.100 -1.426 0.000 1.739 236 G HN 0.333 nan 8.290 nan 0.000 0.619 237 N N 0.721 119.218 118.700 -0.338 0.000 2.483 237 N HA 0.081 4.821 4.740 -0.000 0.000 0.264 237 N C 1.583 177.061 175.510 -0.053 0.000 1.197 237 N CA 0.560 53.526 53.050 -0.139 0.000 0.927 237 N CB 1.735 40.170 38.487 -0.087 0.000 1.065 237 N HN 0.184 nan 8.380 nan 0.000 0.461 238 G N 2.480 111.266 108.800 -0.024 0.000 2.552 238 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.216 238 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.216 238 G C 0.729 175.643 174.900 0.022 0.000 1.240 238 G CA 0.272 45.384 45.100 0.019 0.000 0.796 238 G HN 0.564 nan 8.290 nan 0.000 0.568 239 R N 0.728 121.235 120.500 0.012 0.000 2.606 239 R HA 0.362 4.702 4.340 -0.000 0.000 0.276 239 R C -0.652 175.657 176.300 0.014 0.000 1.416 239 R CA 0.191 56.299 56.100 0.013 0.000 1.064 239 R CB -0.434 29.872 30.300 0.008 0.000 1.117 239 R HN 0.241 nan 8.270 nan 0.000 0.543 240 M N 1.210 120.824 119.600 0.024 0.000 2.520 240 M HA 0.231 4.711 4.480 -0.000 0.000 0.283 240 M C -0.490 175.830 176.300 0.035 0.000 1.237 240 M CA -0.698 54.618 55.300 0.028 0.000 0.885 240 M CB 2.803 35.427 32.600 0.040 0.000 1.727 240 M HN 0.321 nan 8.290 nan 0.000 0.468 241 S N 0.107 115.830 115.700 0.038 0.000 2.600 241 S HA 0.070 4.540 4.470 -0.000 0.000 0.265 241 S C 0.649 175.300 174.600 0.086 0.000 1.325 241 S CA -0.366 57.868 58.200 0.057 0.000 1.002 241 S CB 0.769 64.000 63.200 0.051 0.000 0.921 241 S HN 0.777 nan 8.310 nan 0.000 0.554 242 H N 1.602 120.664 119.070 -0.013 0.000 2.293 242 H HA 0.058 4.614 4.556 0.000 0.000 0.300 242 H C 1.500 176.831 175.328 0.005 0.000 1.082 242 H CA 1.797 57.831 56.048 -0.022 0.000 1.308 242 H CB 0.074 29.819 29.762 -0.028 0.000 1.375 242 H HN 0.470 nan 8.280 nan 0.000 0.495 243 K N 0.149 120.561 120.400 0.020 0.000 2.546 243 K HA -0.039 4.281 4.320 -0.000 0.000 0.198 243 K C 1.151 177.767 176.600 0.026 0.000 1.028 243 K CA 0.305 56.608 56.287 0.026 0.000 1.150 243 K CB 0.225 32.789 32.500 0.106 0.000 0.876 243 K HN 0.468 nan 8.250 nan 0.000 0.508 244 E N -1.208 118.993 120.200 0.002 0.000 2.367 244 E HA 0.076 4.426 4.350 -0.000 0.000 0.204 244 E C 1.487 178.073 176.600 -0.023 0.000 0.840 244 E CA 0.267 56.661 56.400 -0.010 0.000 1.051 244 E CB 0.210 29.916 29.700 0.010 0.000 1.051 244 E HN 0.283 nan 8.360 nan 0.000 0.509 245 A N 1.589 124.396 122.820 -0.022 0.000 1.930 245 A HA -0.045 4.275 4.320 -0.000 0.000 0.215 245 A C 2.047 179.598 177.584 -0.054 0.000 1.176 245 A CA 0.560 52.580 52.037 -0.029 0.000 0.632 245 A CB -0.335 18.609 19.000 -0.093 0.000 0.819 245 A HN 0.253 nan 8.150 nan 0.000 0.445 246 I N -0.544 119.959 120.570 -0.111 0.000 2.179 246 I HA -0.217 3.953 4.170 -0.000 0.000 0.242 246 I C 2.348 178.410 176.117 -0.092 0.000 1.088 246 I CA 1.356 62.588 61.300 -0.112 0.000 1.357 246 I CB -0.977 36.938 38.000 -0.142 0.000 1.051 246 I HN 0.233 nan 8.210 nan 0.000 0.409 247 L N -0.075 121.079 121.223 -0.115 0.000 2.131 247 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 247 L C 2.338 179.018 176.870 -0.317 0.000 1.092 247 L CA 1.284 55.977 54.840 -0.244 0.000 0.759 247 L CB -0.786 41.106 42.059 -0.278 0.000 0.903 247 L HN 0.164 nan 8.230 nan 0.000 0.435 248 L N -0.865 120.267 121.223 -0.153 0.000 2.109 248 L HA 0.016 4.356 4.340 -0.000 0.000 0.207 248 L C 2.351 179.254 176.870 0.056 0.000 1.086 248 L CA 1.606 56.418 54.840 -0.045 0.000 0.760 248 L CB -0.997 41.118 42.059 0.093 0.000 0.910 248 L HN 0.233 nan 8.230 nan 0.000 0.437 249 G N -0.154 108.675 108.800 0.048 0.000 2.485 249 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.221 249 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.221 249 G C 1.000 175.743 174.900 -0.262 0.000 1.115 249 G CA 0.169 45.128 45.100 -0.235 0.000 0.751 249 G HN 0.224 nan 8.290 nan 0.000 0.567 250 L N 0.905 122.049 121.223 -0.131 0.000 2.679 250 L HA 0.228 4.568 4.340 -0.000 0.000 0.241 250 L C 1.655 178.523 176.870 -0.004 0.000 1.441 250 L CA 0.818 55.627 54.840 -0.051 0.000 1.181 250 L CB -0.854 41.206 42.059 0.002 0.000 1.451 250 L HN 0.341 nan 8.230 nan 0.000 0.446 251 R N -1.010 119.472 120.500 -0.030 0.000 2.573 251 R HA -0.034 4.306 4.340 -0.000 0.000 0.224 251 R C 1.767 178.068 176.300 0.003 0.000 0.904 251 R CA -0.061 56.048 56.100 0.015 0.000 0.995 251 R CB 0.192 30.527 30.300 0.059 0.000 1.430 251 R HN 0.282 nan 8.270 nan 0.000 0.631 252 Y N 2.168 122.362 120.300 -0.176 0.000 2.145 252 Y HA -0.104 4.446 4.550 0.000 0.000 0.286 252 Y C 1.530 177.379 175.900 -0.086 0.000 1.145 252 Y CA 1.636 59.645 58.100 -0.151 0.000 1.148 252 Y CB 0.270 38.574 38.460 -0.259 0.000 0.981 252 Y HN -0.182 nan 8.280 nan 0.000 0.507 253 K N 0.582 121.007 120.400 0.042 0.000 2.439 253 K HA -0.061 4.259 4.320 -0.000 0.000 0.197 253 K C 0.225 176.793 176.600 -0.054 0.000 1.041 253 K CA 0.750 57.029 56.287 -0.013 0.000 0.970 253 K CB -0.076 32.470 32.500 0.077 0.000 0.773 253 K HN 0.297 nan 8.250 nan 0.000 0.479 254 K N 0.247 120.622 120.400 -0.042 0.000 3.150 254 K HA -0.169 4.151 4.320 -0.000 0.000 0.267 254 K C -0.357 176.248 176.600 0.009 0.000 1.028 254 K CA 0.724 56.999 56.287 -0.020 0.000 0.753 254 K CB -2.207 30.264 32.500 -0.048 0.000 1.288 254 K HN 0.280 nan 8.250 nan 0.000 0.473 255 L N -4.180 117.067 121.223 0.038 0.000 2.400 255 L HA 0.281 4.621 4.340 -0.000 0.000 0.261 255 L C 0.610 177.545 176.870 0.107 0.000 1.554 255 L CA -0.850 54.021 54.840 0.051 0.000 0.774 255 L CB -0.141 41.939 42.059 0.035 0.000 0.964 255 L HN -0.020 nan 8.230 nan 0.000 0.524 256 Y N 1.880 122.165 120.300 -0.025 0.000 2.153 256 Y HA -0.007 4.543 4.550 -0.000 0.000 0.289 256 Y C 1.695 177.574 175.900 -0.034 0.000 1.127 256 Y CA 1.979 60.057 58.100 -0.037 0.000 1.131 256 Y CB -0.070 38.372 38.460 -0.030 0.000 0.995 256 Y HN 0.588 nan 8.280 nan 0.000 0.505 257 N N 0.325 118.902 118.700 -0.205 0.000 2.166 257 N HA -0.180 4.560 4.740 -0.000 0.000 0.186 257 N C 1.886 177.299 175.510 -0.162 0.000 1.019 257 N CA 1.506 54.371 53.050 -0.308 0.000 0.856 257 N CB -0.482 37.878 38.487 -0.211 0.000 0.993 257 N HN 0.531 nan 8.380 nan 0.000 0.426 258 Q N -0.134 119.624 119.800 -0.071 0.000 2.224 258 Q HA 0.031 4.371 4.340 -0.000 0.000 0.203 258 Q C 1.660 177.655 176.000 -0.008 0.000 0.970 258 Q CA 1.155 56.935 55.803 -0.039 0.000 0.865 258 Q CB 0.004 28.736 28.738 -0.010 0.000 0.922 258 Q HN 0.456 nan 8.270 nan 0.000 0.445 259 A N 0.589 123.430 122.820 0.035 0.000 1.935 259 A HA -0.109 4.211 4.320 -0.000 0.000 0.214 259 A C 1.971 179.590 177.584 0.058 0.000 1.178 259 A CA 1.071 53.187 52.037 0.132 0.000 0.640 259 A CB -0.330 18.740 19.000 0.118 0.000 0.825 259 A HN 0.269 nan 8.150 nan 0.000 0.447 260 R N -0.486 119.969 120.500 -0.075 0.000 2.193 260 R HA -0.026 4.314 4.340 -0.000 0.000 0.229 260 R C 0.774 177.013 176.300 -0.102 0.000 1.110 260 R CA 1.693 57.708 56.100 -0.143 0.000 0.988 260 R CB -0.475 29.592 30.300 -0.388 0.000 0.871 260 R HN 0.253 nan 8.270 nan 0.000 0.458 261 V N 0.016 119.871 119.914 -0.099 0.000 2.915 261 V HA 0.326 4.446 4.120 -0.000 0.000 0.364 261 V C 0.167 176.183 176.094 -0.130 0.000 1.354 261 V CA -0.180 62.061 62.300 -0.098 0.000 1.213 261 V CB 0.104 31.869 31.823 -0.097 0.000 1.268 261 V HN 0.309 nan 8.190 nan 0.000 0.557 262 K N -0.892 119.402 120.400 -0.177 0.000 2.538 262 K HA 0.304 4.624 4.320 -0.000 0.000 0.215 262 K C -0.454 175.752 176.600 -0.657 0.000 1.345 262 K CA 0.144 56.178 56.287 -0.422 0.000 0.985 262 K CB 1.225 33.399 32.500 -0.543 0.000 1.116 262 K HN 0.452 nan 8.250 nan 0.000 0.582 263 Y N -1.020 119.270 120.300 -0.016 0.000 3.068 263 Y HA 0.044 4.594 4.550 -0.000 0.000 0.302 263 Y C 1.722 177.633 175.900 0.019 0.000 1.610 263 Y CA -0.662 57.448 58.100 0.016 0.000 1.078 263 Y CB 0.283 38.767 38.460 0.038 0.000 1.418 263 Y HN -0.151 nan 8.280 nan 0.000 0.525 264 S N 0.105 115.969 115.700 0.273 0.000 2.440 264 S HA -0.072 4.398 4.470 -0.000 0.000 0.238 264 S C 0.573 175.242 174.600 0.115 0.000 1.010 264 S CA 0.639 58.948 58.200 0.181 0.000 0.972 264 S CB -1.080 62.263 63.200 0.238 0.000 0.774 264 S HN 0.371 nan 8.310 nan 0.000 0.501 265 L N 0.000 121.266 121.223 0.072 0.000 2.949 265 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 265 L CA 0.000 54.844 54.840 0.007 0.000 0.813 265 L CB 0.000 42.020 42.059 -0.064 0.000 0.961 265 L HN 0.000 nan 8.230 nan 0.000 0.502