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_A 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 0.000 177.624 177.584 0.067 0.000 0.000 193 A CA 0.000 52.052 52.037 0.025 0.000 0.000 193 A CB 0.000 19.013 19.000 0.022 0.000 0.000 194 V N -0.324 119.648 119.914 0.097 0.000 2.847 194 V HA 0.671 4.791 4.120 0.000 0.000 0.364 194 V C -0.015 176.179 176.094 0.166 0.000 1.374 194 V CA 0.226 62.591 62.300 0.108 0.000 1.542 194 V CB -0.901 30.972 31.823 0.084 0.000 1.471 194 V HN 0.931 nan 8.190 nan 0.000 0.557 195 S N 0.464 116.275 115.700 0.185 0.000 2.605 195 S HA 0.261 4.731 4.470 0.000 0.000 0.279 195 S C -0.678 174.011 174.600 0.147 0.000 1.166 195 S CA -0.567 57.753 58.200 0.199 0.000 0.975 195 S CB 1.565 64.927 63.200 0.271 0.000 1.111 195 S HN 0.565 nan 8.310 nan 0.000 0.465 196 D N 2.034 122.501 120.400 0.112 0.000 3.038 196 D HA 0.384 5.024 4.640 0.000 0.000 0.243 196 D C 0.487 176.835 176.300 0.079 0.000 1.245 196 D CA 0.466 54.517 54.000 0.084 0.000 0.871 196 D CB 0.108 40.948 40.800 0.066 0.000 1.089 196 D HN 0.285 nan 8.370 nan 0.000 0.464 197 V N -0.331 119.628 119.914 0.075 0.000 3.943 197 V HA 0.083 4.203 4.120 0.000 0.000 0.279 197 V C 0.889 177.011 176.094 0.046 0.000 1.780 197 V CA -0.360 61.975 62.300 0.060 0.000 1.248 197 V CB -1.034 30.839 31.823 0.083 0.000 0.998 197 V HN 0.456 nan 8.190 nan 0.000 0.350 198 W N 1.486 122.669 121.300 -0.195 0.000 2.374 198 W HA -0.178 4.482 4.660 0.000 0.000 0.288 198 W C 2.445 178.875 176.519 -0.147 0.000 1.218 198 W CA 1.565 58.734 57.345 -0.293 0.000 1.245 198 W CB 0.243 29.530 29.460 -0.288 0.000 1.126 198 W HN 0.548 nan 8.180 nan 0.000 0.545 199 S N 0.244 116.062 115.700 0.197 0.000 2.462 199 S HA -0.193 4.277 4.470 0.000 0.000 0.243 199 S C 0.953 175.599 174.600 0.077 0.000 1.003 199 S CA 0.838 59.085 58.200 0.078 0.000 0.970 199 S CB -0.848 62.377 63.200 0.041 0.000 0.762 199 S HN 0.280 nan 8.310 nan 0.000 0.510 200 L N 2.091 123.391 121.223 0.128 0.000 2.934 200 L HA 0.340 4.680 4.340 0.000 0.000 0.233 200 L C 1.006 178.001 176.870 0.209 0.000 1.358 200 L CA -0.255 54.649 54.840 0.106 0.000 1.233 200 L CB -0.044 42.035 42.059 0.033 0.000 1.594 200 L HN 0.173 nan 8.230 nan 0.000 0.439 201 S N 1.806 117.619 115.700 0.188 0.000 2.596 201 S HA 0.140 4.610 4.470 0.000 0.000 0.248 201 S C 0.984 175.654 174.600 0.115 0.000 1.162 201 S CA -0.279 58.048 58.200 0.213 0.000 1.185 201 S CB -0.325 62.915 63.200 0.066 0.000 0.833 201 S HN 0.670 nan 8.310 nan 0.000 0.472 202 K N -0.794 119.672 120.400 0.109 0.000 2.343 202 K HA -0.028 4.292 4.320 0.000 0.000 0.168 202 K C -0.169 176.470 176.600 0.065 0.000 1.857 202 K CA 0.081 56.409 56.287 0.068 0.000 1.014 202 K CB -1.308 31.211 32.500 0.032 0.000 1.735 202 K HN 0.366 nan 8.250 nan 0.000 0.527 203 T N 1.156 115.762 114.554 0.087 0.000 2.776 203 T HA 0.427 4.777 4.350 0.000 0.000 0.292 203 T C 0.099 174.883 174.700 0.140 0.000 0.921 203 T CA -0.184 61.957 62.100 0.068 0.000 1.038 203 T CB 0.641 69.495 68.868 -0.023 0.000 0.910 203 T HN 0.109 nan 8.240 nan 0.000 0.536 204 S N 3.889 119.632 115.700 0.072 0.000 2.632 204 S HA 0.618 5.089 4.470 0.000 0.000 0.267 204 S C 0.226 174.826 174.600 -0.001 0.000 1.276 204 S CA -0.890 57.337 58.200 0.045 0.000 0.998 204 S CB 0.588 63.791 63.200 0.003 0.000 0.953 204 S HN 0.744 nan 8.310 nan 0.000 0.547 205 M N 1.384 120.925 119.600 -0.099 0.000 2.530 205 M HA 0.347 4.827 4.480 0.000 0.000 0.307 205 M C -0.978 175.025 176.300 -0.495 0.000 1.161 205 M CA -0.518 54.580 55.300 -0.336 0.000 0.903 205 M CB 2.218 34.504 32.600 -0.524 0.000 1.711 205 M HN 0.407 nan 8.290 nan 0.000 0.451 206 T N 2.802 117.046 114.554 -0.517 0.000 2.770 206 T HA 0.552 4.902 4.350 0.000 0.000 0.297 206 T C -0.981 173.432 174.700 -0.478 0.000 0.997 206 T CA -0.230 61.642 62.100 -0.381 0.000 0.949 206 T CB -0.167 68.592 68.868 -0.181 0.000 0.941 206 T HN 0.251 nan 8.240 nan 0.000 0.457 207 F N 3.006 122.917 119.950 -0.065 0.000 2.361 207 F HA 0.358 4.885 4.527 0.000 0.000 0.364 207 F C 0.911 176.715 175.800 0.006 0.000 1.117 207 F CA -1.211 56.765 58.000 -0.040 0.000 1.071 207 F CB 0.900 39.850 39.000 -0.082 0.000 1.188 207 F HN 0.258 nan 8.300 nan 0.000 0.464 208 Q N 4.896 124.820 119.800 0.207 0.000 2.394 208 Q HA 0.222 4.562 4.340 0.000 0.000 0.248 208 Q C -2.153 174.006 176.000 0.266 0.000 0.992 208 Q CA -1.500 54.409 55.803 0.177 0.000 0.888 208 Q CB 0.765 29.568 28.738 0.108 0.000 1.257 208 Q HN 0.291 nan 8.270 nan 0.000 0.462 209 P HA 0.177 nan 4.420 nan 0.000 0.276 209 P C -0.207 177.130 177.300 0.062 0.000 1.261 209 P CA -0.209 63.004 63.100 0.189 0.000 0.800 209 P CB 1.275 33.056 31.700 0.136 0.000 1.066 210 K N -0.357 120.023 120.400 -0.033 0.000 2.262 210 K HA 0.115 4.435 4.320 0.000 0.000 0.200 210 K C 0.958 177.532 176.600 -0.044 0.000 1.058 210 K CA 0.394 56.657 56.287 -0.040 0.000 0.974 210 K CB 0.085 32.540 32.500 -0.075 0.000 0.910 210 K HN 0.346 nan 8.250 nan 0.000 0.484 211 K N 0.707 121.065 120.400 -0.071 0.000 2.230 211 K HA 0.095 4.415 4.320 0.000 0.000 0.253 211 K C 0.868 177.452 176.600 -0.026 0.000 1.008 211 K CA 0.139 56.393 56.287 -0.054 0.000 0.910 211 K CB 1.035 33.490 32.500 -0.074 0.000 0.994 211 K HN 0.071 nan 8.250 nan 0.000 0.495 212 A N 0.876 123.684 122.820 -0.020 0.000 2.167 212 A HA -0.021 4.299 4.320 0.000 0.000 0.214 212 A C 0.604 178.187 177.584 -0.003 0.000 1.151 212 A CA 0.837 52.869 52.037 -0.008 0.000 0.735 212 A CB 0.180 19.175 19.000 -0.008 0.000 0.802 212 A HN 0.425 nan 8.150 nan 0.000 0.467 213 S N -0.027 115.669 115.700 -0.006 0.000 2.128 213 S HA 0.610 5.080 4.470 0.000 0.000 0.157 213 S C -0.764 173.841 174.600 0.008 0.000 1.650 213 S CA -0.306 57.895 58.200 0.002 0.000 1.269 213 S CB -0.086 63.112 63.200 -0.002 0.000 1.227 213 S HN 0.336 nan 8.310 nan 0.000 0.405 214 L N 1.176 122.413 121.223 0.023 0.000 2.434 214 L HA 0.520 4.860 4.340 0.000 0.000 0.260 214 L C -0.558 176.361 176.870 0.081 0.000 0.983 214 L CA -0.804 54.067 54.840 0.052 0.000 0.820 214 L CB 1.968 44.055 42.059 0.046 0.000 1.361 214 L HN 0.182 nan 8.230 nan 0.000 0.410 215 Q N 1.645 121.505 119.800 0.100 0.000 2.227 215 Q HA 0.426 4.766 4.340 0.000 0.000 0.245 215 Q C -2.322 173.763 176.000 0.142 0.000 0.926 215 Q CA -1.671 54.188 55.803 0.093 0.000 0.895 215 Q CB 1.690 30.465 28.738 0.062 0.000 1.230 215 Q HN 0.261 nan 8.270 nan 0.000 0.450 216 P HA 0.093 nan 4.420 nan 0.000 0.271 216 P C -0.724 176.546 177.300 -0.050 0.000 1.218 216 P CA -0.490 62.656 63.100 0.078 0.000 0.780 216 P CB 0.407 32.130 31.700 0.038 0.000 0.901 217 L N 3.404 124.461 121.223 -0.276 0.000 2.325 217 L HA 0.299 4.639 4.340 0.000 0.000 0.284 217 L C -0.071 176.727 176.870 -0.120 0.000 1.089 217 L CA 0.505 55.093 54.840 -0.419 0.000 0.836 217 L CB -0.283 41.101 42.059 -1.124 0.000 1.184 217 L HN 0.413 nan 8.230 nan 0.000 0.444 218 T N 3.681 118.186 114.554 -0.082 0.000 2.893 218 T HA 0.563 4.914 4.350 0.000 0.000 0.324 218 T C -0.229 174.462 174.700 -0.015 0.000 1.082 218 T CA -0.433 61.634 62.100 -0.054 0.000 0.983 218 T CB 0.508 69.342 68.868 -0.057 0.000 1.005 218 T HN 0.492 nan 8.240 nan 0.000 0.475 219 I N 2.527 123.115 120.570 0.030 0.000 2.846 219 I HA 0.742 4.912 4.170 0.000 0.000 0.307 219 I C -0.465 175.691 176.117 0.065 0.000 1.053 219 I CA -0.682 60.646 61.300 0.047 0.000 1.050 219 I CB 2.209 40.241 38.000 0.053 0.000 1.239 219 I HN 0.862 nan 8.210 nan 0.000 0.439 220 S N 4.801 120.540 115.700 0.065 0.000 2.599 220 S HA 0.460 4.930 4.470 0.000 0.000 0.287 220 S C 0.566 175.229 174.600 0.104 0.000 1.105 220 S CA -0.856 57.401 58.200 0.095 0.000 0.899 220 S CB 1.686 64.945 63.200 0.099 0.000 1.100 220 S HN 0.663 nan 8.310 nan 0.000 0.482 221 L N 0.679 121.989 121.223 0.146 0.000 2.263 221 L HA -0.135 4.206 4.340 0.000 0.000 0.216 221 L C 2.302 179.339 176.870 0.280 0.000 1.111 221 L CA 1.826 56.776 54.840 0.183 0.000 0.773 221 L CB -0.621 41.563 42.059 0.207 0.000 0.906 221 L HN 0.908 nan 8.230 nan 0.000 0.439 222 D N -0.177 120.370 120.400 0.246 0.000 2.117 222 D HA -0.213 4.428 4.640 0.000 0.000 0.197 222 D C 2.040 178.444 176.300 0.174 0.000 0.987 222 D CA 1.242 55.373 54.000 0.218 0.000 0.829 222 D CB 0.223 41.100 40.800 0.129 0.000 0.961 222 D HN 0.248 nan 8.370 nan 0.000 0.460 223 E N -0.032 120.236 120.200 0.115 0.000 2.158 223 E HA -0.052 4.298 4.350 0.000 0.000 0.191 223 E C 2.451 179.091 176.600 0.066 0.000 0.982 223 E CA 0.345 56.791 56.400 0.077 0.000 0.823 223 E CB -0.206 29.518 29.700 0.040 0.000 0.766 223 E HN 0.434 nan 8.360 nan 0.000 0.468 224 L N -0.336 120.893 121.223 0.009 0.000 2.007 224 L HA -0.018 4.323 4.340 0.000 0.000 0.205 224 L C 0.714 177.535 176.870 -0.080 0.000 1.073 224 L CA 0.819 55.563 54.840 -0.160 0.000 0.744 224 L CB -0.232 41.575 42.059 -0.419 0.000 0.898 224 L HN -0.052 nan 8.230 nan 0.000 0.435 225 F N -1.207 118.923 119.950 0.300 0.000 2.425 225 F HA 0.275 4.803 4.527 0.000 0.000 0.331 225 F C 1.372 177.369 175.800 0.327 0.000 1.085 225 F CA -0.595 57.594 58.000 0.315 0.000 1.028 225 F CB 1.208 40.397 39.000 0.314 0.000 1.177 225 F HN -0.197 nan 8.300 nan 0.000 0.487 226 S N 1.279 117.244 115.700 0.441 0.000 2.456 226 S HA -0.255 4.215 4.470 0.000 0.000 0.232 226 S C 1.844 176.570 174.600 0.210 0.000 1.046 226 S CA 2.777 61.141 58.200 0.273 0.000 1.175 226 S CB -0.348 62.954 63.200 0.171 0.000 1.129 226 S HN 0.742 nan 8.310 nan 0.000 0.420 227 S N -1.452 114.344 115.700 0.160 0.000 2.660 227 S HA 0.228 4.698 4.470 0.000 0.000 0.262 227 S C 1.048 175.383 174.600 -0.442 0.000 1.006 227 S CA 0.568 58.689 58.200 -0.132 0.000 1.174 227 S CB -0.201 62.925 63.200 -0.124 0.000 0.939 227 S HN 0.733 nan 8.310 nan 0.000 0.438 228 R N -0.455 120.040 120.500 -0.010 0.000 2.834 228 R HA 0.463 4.803 4.340 0.000 0.000 0.129 228 R C 1.863 178.424 176.300 0.434 0.000 0.870 228 R CA 0.790 56.964 56.100 0.123 0.000 1.989 228 R CB -0.925 29.284 30.300 -0.152 0.000 1.647 228 R HN 0.152 nan 8.270 nan 0.000 0.512 229 G N 0.513 109.450 108.800 0.228 0.000 2.459 229 G HA2 -0.081 3.879 3.960 0.000 0.000 0.213 229 G HA3 -0.081 3.879 3.960 0.000 0.000 0.213 229 G C 1.185 176.127 174.900 0.070 0.000 1.155 229 G CA 0.457 45.637 45.100 0.133 0.000 0.811 229 G HN 0.285 nan 8.290 nan 0.000 0.534 230 E N -0.119 120.122 120.200 0.068 0.000 2.072 230 E HA -0.048 4.302 4.350 0.000 0.000 0.191 230 E C 1.874 178.254 176.600 -0.366 0.000 0.985 230 E CA 0.504 56.842 56.400 -0.104 0.000 0.801 230 E CB -0.323 29.370 29.700 -0.013 0.000 0.750 230 E HN 0.335 nan 8.360 nan 0.000 0.452 231 F N 1.011 120.663 119.950 -0.497 0.000 2.065 231 F HA -0.271 4.256 4.527 0.000 0.000 0.298 231 F C 1.703 177.150 175.800 -0.588 0.000 1.112 231 F CA 1.550 59.017 58.000 -0.889 0.000 1.212 231 F CB -0.141 38.420 39.000 -0.732 0.000 0.975 231 F HN 0.028 nan 8.300 nan 0.000 0.476 232 I N 0.341 120.768 120.570 -0.238 0.000 2.193 232 I HA -0.212 3.958 4.170 0.000 0.000 0.240 232 I C 2.671 178.623 176.117 -0.275 0.000 1.084 232 I CA 1.585 62.740 61.300 -0.243 0.000 1.365 232 I CB -2.204 35.789 38.000 -0.012 0.000 1.064 232 I HN 0.301 nan 8.210 nan 0.000 0.410 233 S N 2.369 117.948 115.700 -0.203 0.000 2.359 233 S HA -0.154 4.316 4.470 0.000 0.000 0.224 233 S C 2.015 176.498 174.600 -0.195 0.000 1.035 233 S CA 1.945 60.047 58.200 -0.163 0.000 1.018 233 S CB -1.454 61.676 63.200 -0.117 0.000 0.876 233 S HN 0.444 nan 8.310 nan 0.000 0.448 234 V N -1.452 118.302 119.914 -0.267 0.000 2.725 234 V HA 0.621 4.741 4.120 0.000 0.000 0.247 234 V C 1.341 177.290 176.094 -0.243 0.000 1.058 234 V CA 0.898 63.072 62.300 -0.210 0.000 1.080 234 V CB -0.643 31.093 31.823 -0.144 0.000 0.713 234 V HN 0.700 nan 8.190 nan 0.000 0.465 235 G N -0.562 107.992 108.800 -0.410 0.000 3.331 235 G HA2 0.406 4.366 3.960 0.000 0.000 0.153 235 G HA3 0.406 4.366 3.960 0.000 0.000 0.153 235 G C 0.590 175.109 174.900 -0.635 0.000 1.216 235 G CA 0.054 44.913 45.100 -0.402 0.000 1.426 235 G HN 1.183 nan 8.290 nan 0.000 0.705 236 G N 1.193 109.508 108.800 -0.808 0.000 2.927 236 G HA2 0.096 4.056 3.960 0.000 0.000 0.302 236 G HA3 0.096 4.056 3.960 0.000 0.000 0.302 236 G C -0.150 174.079 174.900 -1.118 0.000 0.283 236 G CA 0.685 45.093 45.100 -1.154 0.000 1.200 236 G HN 0.554 nan 8.290 nan 0.000 0.197 237 N N 1.333 119.770 118.700 -0.439 0.000 2.471 237 N HA 0.491 5.231 4.740 0.000 0.000 0.288 237 N C 1.455 177.000 175.510 0.057 0.000 1.220 237 N CA -0.010 52.936 53.050 -0.174 0.000 0.893 237 N CB 1.547 39.963 38.487 -0.119 0.000 1.256 237 N HN 0.425 nan 8.380 nan 0.000 0.534 238 G N -0.102 108.749 108.800 0.084 0.000 2.421 238 G HA2 -0.190 3.770 3.960 0.000 0.000 0.217 238 G HA3 -0.190 3.770 3.960 0.000 0.000 0.217 238 G C 1.275 176.222 174.900 0.077 0.000 1.143 238 G CA 0.329 45.497 45.100 0.113 0.000 0.784 238 G HN 0.456 nan 8.290 nan 0.000 0.541 239 R N -0.942 119.585 120.500 0.046 0.000 2.316 239 R HA 0.188 4.528 4.340 0.000 0.000 0.202 239 R C 0.974 177.299 176.300 0.042 0.000 1.029 239 R CA -0.293 55.828 56.100 0.035 0.000 1.018 239 R CB -0.218 30.092 30.300 0.017 0.000 0.888 239 R HN 0.308 nan 8.270 nan 0.000 0.471 240 M N -0.500 119.134 119.600 0.056 0.000 2.240 240 M HA -0.048 4.433 4.480 0.000 0.000 0.317 240 M C 1.195 177.546 176.300 0.084 0.000 1.087 240 M CA 0.545 55.884 55.300 0.065 0.000 1.176 240 M CB 1.307 33.959 32.600 0.086 0.000 1.439 240 M HN -0.103 nan 8.290 nan 0.000 0.452 241 S N 1.064 116.815 115.700 0.086 0.000 2.272 241 S HA 0.002 4.472 4.470 0.000 0.000 0.161 241 S C 1.137 175.846 174.600 0.183 0.000 1.293 241 S CA 1.517 59.782 58.200 0.108 0.000 2.027 241 S CB -0.110 63.145 63.200 0.093 0.000 0.565 241 S HN 0.943 nan 8.310 nan 0.000 0.364 242 H N -1.211 117.894 119.070 0.059 0.000 2.040 242 H HA 0.317 4.873 4.556 0.000 0.000 0.152 242 H C 1.370 176.750 175.328 0.087 0.000 0.955 242 H CA 0.756 56.844 56.048 0.067 0.000 0.849 242 H CB -0.594 29.199 29.762 0.052 0.000 0.800 242 H HN 0.319 nan 8.280 nan 0.000 0.375 243 K N 1.774 122.208 120.400 0.057 0.000 2.032 243 K HA -0.138 4.182 4.320 0.000 0.000 0.209 243 K C 1.564 178.183 176.600 0.031 0.000 1.048 243 K CA 2.351 58.662 56.287 0.041 0.000 0.927 243 K CB -0.143 32.416 32.500 0.099 0.000 0.712 243 K HN 0.694 nan 8.250 nan 0.000 0.441 244 E N -0.785 119.438 120.200 0.038 0.000 2.418 244 E HA -0.048 4.302 4.350 0.000 0.000 0.197 244 E C 1.607 178.221 176.600 0.022 0.000 1.026 244 E CA 0.791 57.210 56.400 0.033 0.000 0.862 244 E CB -0.022 29.697 29.700 0.031 0.000 0.799 244 E HN 0.373 nan 8.360 nan 0.000 0.518 245 A N 1.582 124.410 122.820 0.013 0.000 1.956 245 A HA 0.062 4.383 4.320 0.000 0.000 0.212 245 A C 2.186 179.800 177.584 0.050 0.000 1.188 245 A CA 0.188 52.259 52.037 0.056 0.000 0.675 245 A CB -0.078 18.982 19.000 0.100 0.000 0.845 245 A HN 0.117 nan 8.150 nan 0.000 0.455 246 I N -0.239 120.305 120.570 -0.043 0.000 2.252 246 I HA -0.168 4.002 4.170 0.000 0.000 0.245 246 I C 2.258 178.389 176.117 0.023 0.000 1.102 246 I CA 1.129 62.422 61.300 -0.011 0.000 1.385 246 I CB -1.119 36.883 38.000 0.002 0.000 1.064 246 I HN 0.193 nan 8.210 nan 0.000 0.414 247 L N 0.175 121.420 121.223 0.037 0.000 2.017 247 L HA -0.118 4.222 4.340 0.000 0.000 0.208 247 L C 2.371 179.250 176.870 0.016 0.000 1.073 247 L CA 1.578 56.457 54.840 0.065 0.000 0.745 247 L CB -0.971 41.140 42.059 0.087 0.000 0.894 247 L HN 0.152 nan 8.230 nan 0.000 0.432 248 L N -1.166 120.050 121.223 -0.012 0.000 2.554 248 L HA 0.032 4.372 4.340 0.000 0.000 0.226 248 L C 2.004 178.916 176.870 0.069 0.000 1.137 248 L CA 0.529 55.345 54.840 -0.041 0.000 0.863 248 L CB -0.279 41.752 42.059 -0.046 0.000 0.985 248 L HN 0.326 nan 8.230 nan 0.000 0.451 249 G N -0.923 107.926 108.800 0.081 0.000 2.683 249 G HA2 -0.042 3.918 3.960 0.000 0.000 0.213 249 G HA3 -0.042 3.918 3.960 0.000 0.000 0.213 249 G C 0.891 175.648 174.900 -0.239 0.000 1.142 249 G CA -0.275 44.810 45.100 -0.024 0.000 0.793 249 G HN 0.067 nan 8.290 nan 0.000 0.534 250 L N 1.491 122.674 121.223 -0.067 0.000 2.436 250 L HA 0.273 4.613 4.340 0.000 0.000 0.244 250 L C 1.458 178.330 176.870 0.003 0.000 1.396 250 L CA 0.708 55.539 54.840 -0.014 0.000 1.217 250 L CB -0.656 41.486 42.059 0.139 0.000 1.420 250 L HN 0.324 nan 8.230 nan 0.000 0.434 251 R N 0.297 120.775 120.500 -0.038 0.000 3.372 251 R HA -0.002 4.338 4.340 0.000 0.000 0.150 251 R C 0.685 177.055 176.300 0.117 0.000 0.739 251 R CA -0.208 55.931 56.100 0.064 0.000 1.041 251 R CB 0.102 30.498 30.300 0.160 0.000 1.530 251 R HN 0.267 nan 8.270 nan 0.000 0.534 252 Y N 2.388 122.661 120.300 -0.045 0.000 2.685 252 Y HA 0.134 4.684 4.550 0.000 0.000 0.365 252 Y C 0.508 176.380 175.900 -0.047 0.000 1.113 252 Y CA 0.559 58.665 58.100 0.010 0.000 1.470 252 Y CB 0.228 38.770 38.460 0.137 0.000 1.361 252 Y HN -0.043 nan 8.280 nan 0.000 0.490 253 K N -0.109 120.218 120.400 -0.121 0.000 2.588 253 K HA 0.072 4.392 4.320 0.000 0.000 0.216 253 K C 0.180 176.731 176.600 -0.082 0.000 1.382 253 K CA 0.025 56.221 56.287 -0.151 0.000 1.008 253 K CB 0.707 33.143 32.500 -0.107 0.000 1.138 253 K HN 0.086 nan 8.250 nan 0.000 0.619 254 K N 1.116 121.497 120.400 -0.031 0.000 3.096 254 K HA -0.163 4.157 4.320 0.000 0.000 0.266 254 K C 0.048 176.659 176.600 0.018 0.000 1.043 254 K CA 0.930 57.220 56.287 0.006 0.000 0.758 254 K CB -1.748 30.748 32.500 -0.007 0.000 1.260 254 K HN 0.237 nan 8.250 nan 0.000 0.481 255 L N -4.378 116.865 121.223 0.033 0.000 3.425 255 L HA 0.271 4.611 4.340 0.000 0.000 0.330 255 L C 1.141 178.040 176.870 0.049 0.000 1.317 255 L CA -0.654 54.204 54.840 0.029 0.000 0.940 255 L CB -0.438 41.624 42.059 0.004 0.000 1.378 255 L HN 0.075 nan 8.230 nan 0.000 0.611 256 Y N 1.706 121.984 120.300 -0.038 0.000 2.114 256 Y HA -0.174 4.376 4.550 0.000 0.000 0.284 256 Y C 1.835 177.710 175.900 -0.042 0.000 1.143 256 Y CA 2.352 60.423 58.100 -0.048 0.000 1.135 256 Y CB -0.084 38.351 38.460 -0.042 0.000 0.980 256 Y HN 0.386 nan 8.280 nan 0.000 0.499 257 N N 0.021 118.649 118.700 -0.121 0.000 2.216 257 N HA -0.162 4.578 4.740 0.000 0.000 0.183 257 N C 1.785 177.194 175.510 -0.168 0.000 1.017 257 N CA 1.175 54.094 53.050 -0.218 0.000 0.861 257 N CB -0.435 38.044 38.487 -0.015 0.000 0.986 257 N HN 0.455 nan 8.380 nan 0.000 0.428 258 Q N 0.808 120.556 119.800 -0.087 0.000 2.096 258 Q HA -0.101 4.239 4.340 0.000 0.000 0.208 258 Q C 1.463 177.410 176.000 -0.088 0.000 0.993 258 Q CA 2.142 57.904 55.803 -0.068 0.000 0.862 258 Q CB -0.290 28.431 28.738 -0.027 0.000 0.915 258 Q HN 0.429 nan 8.270 nan 0.000 0.416 259 A N -0.980 121.793 122.820 -0.078 0.000 2.275 259 A HA 0.171 4.491 4.320 0.000 0.000 0.212 259 A C 1.771 179.281 177.584 -0.123 0.000 1.201 259 A CA 0.360 52.403 52.037 0.011 0.000 0.843 259 A CB -0.094 18.966 19.000 0.099 0.000 0.873 259 A HN 0.243 nan 8.150 nan 0.000 0.492 260 R N -0.915 119.415 120.500 -0.285 0.000 2.236 260 R HA 0.088 4.428 4.340 0.000 0.000 0.208 260 R C 1.406 177.587 176.300 -0.198 0.000 1.036 260 R CA 1.268 57.170 56.100 -0.331 0.000 1.001 260 R CB -0.268 29.737 30.300 -0.492 0.000 0.896 260 R HN 0.296 nan 8.270 nan 0.000 0.464 261 V N -0.320 119.489 119.914 -0.176 0.000 2.521 261 V HA 0.000 4.120 4.120 0.000 0.000 0.239 261 V C 1.520 177.494 176.094 -0.199 0.000 1.053 261 V CA 1.233 63.440 62.300 -0.154 0.000 1.073 261 V CB -0.043 31.701 31.823 -0.131 0.000 0.746 261 V HN 0.186 nan 8.190 nan 0.000 0.476 262 K N -0.910 119.305 120.400 -0.309 0.000 2.426 262 K HA 0.090 4.410 4.320 0.000 0.000 0.193 262 K C -0.734 175.386 176.600 -0.800 0.000 1.028 262 K CA 0.477 56.427 56.287 -0.561 0.000 1.047 262 K CB 0.220 32.287 32.500 -0.722 0.000 0.821 262 K HN 0.436 nan 8.250 nan 0.000 0.513 263 Y N 0.307 120.561 120.300 -0.076 0.000 2.331 263 Y HA 0.111 4.661 4.550 0.000 0.000 0.326 263 Y C -0.248 175.604 175.900 -0.080 0.000 1.020 263 Y CA -1.605 56.463 58.100 -0.054 0.000 1.136 263 Y CB 1.416 39.843 38.460 -0.054 0.000 1.157 263 Y HN -0.116 nan 8.280 nan 0.000 0.444 264 S N 5.147 120.911 115.700 0.107 0.000 2.488 264 S HA 0.678 5.148 4.470 0.000 0.000 0.278 264 S C -0.286 174.381 174.600 0.111 0.000 1.259 264 S CA -0.550 57.688 58.200 0.063 0.000 1.061 264 S CB -0.050 63.184 63.200 0.057 0.000 0.910 264 S HN 0.717 nan 8.310 nan 0.000 0.491 265 L N 0.000 121.243 121.223 0.034 0.000 2.949 265 L HA 0.000 4.340 4.340 0.000 0.000 0.249 265 L CA 0.000 54.876 54.840 0.060 0.000 0.813 265 L CB 0.000 41.828 42.059 -0.386 0.000 0.961 265 L HN 0.000 nan 8.230 nan 0.000 0.502