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_B 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 0.000 177.460 177.584 -0.207 0.000 0.000 193 A CA 0.000 51.844 52.037 -0.322 0.000 0.000 193 A CB 0.000 18.643 19.000 -0.595 0.000 0.000 194 V N -1.147 118.644 119.914 -0.205 0.000 2.982 194 V HA 0.497 4.616 4.120 -0.000 0.000 0.368 194 V C 0.235 176.257 176.094 -0.119 0.000 1.350 194 V CA 0.233 62.454 62.300 -0.132 0.000 1.251 194 V CB -0.338 31.421 31.823 -0.106 0.000 1.284 194 V HN 0.655 nan 8.190 nan 0.000 0.533 195 S N 0.858 116.474 115.700 -0.141 0.000 2.565 195 S HA 0.418 4.888 4.470 -0.000 0.000 0.290 195 S C 0.509 175.087 174.600 -0.035 0.000 1.150 195 S CA -0.262 57.882 58.200 -0.094 0.000 1.058 195 S CB 1.806 64.927 63.200 -0.131 0.000 1.032 195 S HN 0.526 nan 8.310 nan 0.000 0.510 196 D N 0.872 121.265 120.400 -0.012 0.000 2.269 196 D HA 0.026 4.665 4.640 -0.000 0.000 0.208 196 D C 0.158 176.477 176.300 0.032 0.000 0.963 196 D CA 0.820 54.826 54.000 0.010 0.000 0.864 196 D CB 0.322 41.130 40.800 0.014 0.000 0.936 196 D HN 0.179 nan 8.370 nan 0.000 0.505 197 V N -0.140 119.798 119.914 0.040 0.000 2.555 197 V HA 0.392 4.512 4.120 -0.000 0.000 0.283 197 V C -1.475 174.637 176.094 0.031 0.000 1.020 197 V CA -0.518 61.813 62.300 0.053 0.000 0.883 197 V CB 1.073 32.946 31.823 0.082 0.000 1.030 197 V HN 0.277 nan 8.190 nan 0.000 0.448 198 W N 3.523 124.686 121.300 -0.230 0.000 5.441 198 W HA 0.249 4.909 4.660 -0.000 0.000 0.169 198 W C 1.857 178.205 176.519 -0.284 0.000 1.574 198 W CA 1.239 58.330 57.345 -0.424 0.000 2.017 198 W CB 0.450 29.657 29.460 -0.422 0.000 0.678 198 W HN 0.417 nan 8.180 nan 0.000 1.088 199 S N 0.095 115.840 115.700 0.075 0.000 2.510 199 S HA 0.230 4.699 4.470 -0.000 0.000 0.230 199 S C 0.823 175.416 174.600 -0.012 0.000 1.066 199 S CA 0.187 58.363 58.200 -0.040 0.000 0.941 199 S CB -0.561 62.737 63.200 0.163 0.000 0.829 199 S HN -0.015 nan 8.310 nan 0.000 0.530 200 L N 3.629 124.877 121.223 0.041 0.000 2.376 200 L HA 0.286 4.625 4.340 -0.000 0.000 0.250 200 L C -0.611 176.278 176.870 0.031 0.000 1.335 200 L CA -0.313 54.545 54.840 0.031 0.000 1.214 200 L CB -0.280 41.801 42.059 0.035 0.000 1.395 200 L HN 0.294 nan 8.230 nan 0.000 0.424 201 S N 0.775 116.489 115.700 0.023 0.000 2.571 201 S HA 0.418 4.888 4.470 -0.000 0.000 0.238 201 S C -0.371 174.261 174.600 0.053 0.000 1.153 201 S CA -1.007 57.225 58.200 0.054 0.000 1.141 201 S CB 0.956 64.186 63.200 0.050 0.000 1.133 201 S HN 0.419 nan 8.310 nan 0.000 0.464 202 K N 1.736 122.173 120.400 0.062 0.000 3.207 202 K HA 0.314 4.634 4.320 -0.000 0.000 0.166 202 K C -1.141 175.496 176.600 0.060 0.000 1.079 202 K CA -0.205 56.113 56.287 0.050 0.000 0.818 202 K CB 1.293 33.809 32.500 0.026 0.000 0.967 202 K HN 0.605 nan 8.250 nan 0.000 0.594 203 T N 0.807 115.426 114.554 0.108 0.000 2.847 203 T HA 0.185 4.535 4.350 -0.000 0.000 0.291 203 T C -0.205 174.574 174.700 0.132 0.000 0.998 203 T CA -0.793 61.366 62.100 0.099 0.000 0.967 203 T CB 1.371 70.278 68.868 0.065 0.000 0.954 203 T HN 0.257 nan 8.240 nan 0.000 0.441 204 S N 4.307 120.047 115.700 0.066 0.000 2.452 204 S HA 0.562 5.032 4.470 -0.000 0.000 0.284 204 S C 0.076 174.683 174.600 0.012 0.000 1.171 204 S CA -0.965 57.266 58.200 0.051 0.000 1.064 204 S CB 0.155 63.370 63.200 0.025 0.000 0.967 204 S HN 0.630 nan 8.310 nan 0.000 0.484 205 M N 3.491 123.089 119.600 -0.003 0.000 2.180 205 M HA 0.207 4.687 4.480 -0.000 0.000 0.358 205 M C 0.450 176.593 176.300 -0.261 0.000 1.233 205 M CA -0.393 54.788 55.300 -0.197 0.000 1.114 205 M CB 1.120 33.477 32.600 -0.405 0.000 1.594 205 M HN 0.795 nan 8.290 nan 0.000 0.467 206 T N 0.618 115.020 114.554 -0.254 0.000 3.781 206 T HA 0.289 4.638 4.350 -0.000 0.000 0.286 206 T C -0.378 174.207 174.700 -0.193 0.000 1.277 206 T CA -0.386 61.617 62.100 -0.161 0.000 1.136 206 T CB -1.146 67.666 68.868 -0.094 0.000 1.202 206 T HN 0.271 nan 8.240 nan 0.000 0.884 207 F N 3.013 122.919 119.950 -0.073 0.000 2.468 207 F HA 0.212 4.739 4.527 -0.000 0.000 0.356 207 F C 1.312 177.098 175.800 -0.024 0.000 1.167 207 F CA -0.591 57.370 58.000 -0.066 0.000 1.135 207 F CB 0.273 39.187 39.000 -0.144 0.000 1.197 207 F HN 0.372 nan 8.300 nan 0.000 0.569 208 Q N 5.621 125.536 119.800 0.193 0.000 2.349 208 Q HA 0.032 4.372 4.340 -0.000 0.000 0.287 208 Q C -1.977 174.188 176.000 0.275 0.000 1.044 208 Q CA -1.148 54.760 55.803 0.175 0.000 0.918 208 Q CB 0.439 29.247 28.738 0.117 0.000 1.242 208 Q HN 0.298 nan 8.270 nan 0.000 0.405 209 P HA 0.078 nan 4.420 nan 0.000 0.274 209 P C 0.117 177.484 177.300 0.111 0.000 1.246 209 P CA -0.182 63.068 63.100 0.249 0.000 0.795 209 P CB 1.040 32.844 31.700 0.175 0.000 1.006 210 K N 0.198 120.610 120.400 0.021 0.000 2.168 210 K HA 0.102 4.421 4.320 -0.000 0.000 0.201 210 K C 0.860 177.450 176.600 -0.017 0.000 1.049 210 K CA 0.634 56.916 56.287 -0.007 0.000 0.974 210 K CB 0.006 32.475 32.500 -0.051 0.000 0.792 210 K HN 0.392 nan 8.250 nan 0.000 0.463 211 K N 1.326 121.702 120.400 -0.039 0.000 2.355 211 K HA 0.107 4.427 4.320 -0.000 0.000 0.270 211 K C 0.176 176.774 176.600 -0.004 0.000 1.003 211 K CA 0.049 56.319 56.287 -0.029 0.000 0.957 211 K CB 1.085 33.557 32.500 -0.045 0.000 0.939 211 K HN 0.043 nan 8.250 nan 0.000 0.482 212 A N 1.744 124.563 122.820 -0.002 0.000 3.019 212 A HA 0.079 4.399 4.320 -0.000 0.000 0.262 212 A C 0.742 178.331 177.584 0.009 0.000 1.509 212 A CA 0.336 52.377 52.037 0.007 0.000 1.159 212 A CB -0.217 18.785 19.000 0.004 0.000 1.042 212 A HN 0.521 nan 8.150 nan 0.000 0.641 213 S N -0.921 114.786 115.700 0.012 0.000 2.865 213 S HA 0.307 4.777 4.470 -0.000 0.000 0.229 213 S C -0.360 174.254 174.600 0.023 0.000 0.759 213 S CA -0.281 57.928 58.200 0.014 0.000 1.142 213 S CB -0.633 62.571 63.200 0.007 0.000 1.380 213 S HN 0.392 nan 8.310 nan 0.000 0.525 214 L N 1.276 122.521 121.223 0.037 0.000 2.235 214 L HA 0.682 5.022 4.340 -0.000 0.000 0.260 214 L C -0.243 176.678 176.870 0.086 0.000 1.025 214 L CA -0.761 54.116 54.840 0.060 0.000 0.836 214 L CB 1.857 43.954 42.059 0.063 0.000 1.395 214 L HN 0.179 nan 8.230 nan 0.000 0.443 215 Q N 0.718 120.587 119.800 0.114 0.000 2.340 215 Q HA 0.428 4.768 4.340 -0.000 0.000 0.268 215 Q C -2.447 173.636 176.000 0.139 0.000 1.031 215 Q CA -1.775 54.090 55.803 0.103 0.000 0.804 215 Q CB 2.162 30.941 28.738 0.069 0.000 1.286 215 Q HN 0.212 nan 8.270 nan 0.000 0.448 216 P HA -0.114 nan 4.420 nan 0.000 0.263 216 P C -1.137 176.117 177.300 -0.077 0.000 1.175 216 P CA 0.098 63.222 63.100 0.039 0.000 0.761 216 P CB 0.329 32.045 31.700 0.026 0.000 0.794 217 L N 4.372 125.390 121.223 -0.341 0.000 2.283 217 L HA 0.303 4.642 4.340 -0.000 0.000 0.287 217 L C 0.196 177.010 176.870 -0.093 0.000 1.073 217 L CA 0.408 55.023 54.840 -0.375 0.000 0.822 217 L CB 0.054 41.534 42.059 -0.964 0.000 1.186 217 L HN 0.408 nan 8.230 nan 0.000 0.436 218 T N 4.311 118.845 114.554 -0.034 0.000 3.154 218 T HA 0.530 4.880 4.350 -0.000 0.000 0.381 218 T C -0.102 174.616 174.700 0.029 0.000 1.368 218 T CA -0.574 61.535 62.100 0.016 0.000 1.155 218 T CB -0.404 68.462 68.868 -0.003 0.000 1.120 218 T HN 0.516 nan 8.240 nan 0.000 0.570 219 I N -0.821 119.786 120.570 0.061 0.000 2.982 219 I HA 0.933 5.103 4.170 -0.000 0.000 0.312 219 I C -0.020 176.132 176.117 0.059 0.000 1.041 219 I CA -1.033 60.294 61.300 0.045 0.000 1.053 219 I CB 2.099 40.112 38.000 0.023 0.000 1.248 219 I HN 0.431 nan 8.210 nan 0.000 0.471 220 S N 1.371 117.095 115.700 0.040 0.000 2.921 220 S HA 0.576 5.045 4.470 -0.000 0.000 0.315 220 S C 0.048 174.674 174.600 0.045 0.000 1.087 220 S CA -0.876 57.351 58.200 0.046 0.000 0.877 220 S CB 1.325 64.552 63.200 0.045 0.000 1.340 220 S HN 0.706 nan 8.310 nan 0.000 0.622 221 L N 1.486 122.747 121.223 0.064 0.000 2.728 221 L HA 0.370 4.710 4.340 -0.000 0.000 0.235 221 L C 0.292 177.236 176.870 0.123 0.000 1.197 221 L CA 0.271 55.193 54.840 0.136 0.000 0.992 221 L CB 0.043 42.172 42.059 0.117 0.000 1.263 221 L HN 0.570 nan 8.230 nan 0.000 0.484 222 D N -0.667 119.750 120.400 0.028 0.000 2.498 222 D HA -0.039 4.600 4.640 -0.000 0.000 0.223 222 D C 1.665 177.898 176.300 -0.111 0.000 1.125 222 D CA 0.345 54.324 54.000 -0.035 0.000 0.835 222 D CB 0.667 41.442 40.800 -0.042 0.000 1.086 222 D HN 0.130 nan 8.370 nan 0.000 0.510 223 E N 0.156 120.304 120.200 -0.087 0.000 2.427 223 E HA 0.030 4.380 4.350 -0.000 0.000 0.196 223 E C 1.440 177.913 176.600 -0.213 0.000 1.028 223 E CA 0.452 56.791 56.400 -0.102 0.000 0.864 223 E CB 0.638 30.317 29.700 -0.035 0.000 0.813 223 E HN 0.410 nan 8.360 nan 0.000 0.514 224 L N -1.302 119.731 121.223 -0.317 0.000 2.966 224 L HA 0.323 4.663 4.340 -0.000 0.000 0.262 224 L C 0.238 176.460 176.870 -1.080 0.000 1.165 224 L CA -0.039 54.485 54.840 -0.527 0.000 0.978 224 L CB 0.312 42.141 42.059 -0.384 0.000 1.337 224 L HN -0.103 nan 8.230 nan 0.000 0.563 225 F N -2.193 117.331 119.950 -0.709 0.000 3.084 225 F HA 0.489 5.016 4.527 -0.000 0.000 0.336 225 F C 1.052 176.494 175.800 -0.597 0.000 1.230 225 F CA -0.357 57.288 58.000 -0.591 0.000 0.993 225 F CB 1.237 40.077 39.000 -0.266 0.000 1.496 225 F HN -0.378 nan 8.300 nan 0.000 0.522 226 S N -1.730 113.959 115.700 -0.018 0.000 4.198 226 S HA 0.291 4.761 4.470 -0.000 0.000 0.202 226 S C 0.511 175.074 174.600 -0.061 0.000 1.124 226 S CA 0.844 59.023 58.200 -0.035 0.000 1.050 226 S CB 0.035 63.274 63.200 0.066 0.000 1.401 226 S HN 0.648 nan 8.310 nan 0.000 0.589 227 S N 0.449 116.117 115.700 -0.054 0.000 6.155 227 S HA 0.252 4.722 4.470 -0.000 0.000 0.106 227 S C -0.524 174.004 174.600 -0.120 0.000 1.181 227 S CA 0.321 58.410 58.200 -0.186 0.000 1.352 227 S CB -0.423 62.749 63.200 -0.046 0.000 2.017 227 S HN 0.517 nan 8.310 nan 0.000 0.611 228 R N 0.993 121.562 120.500 0.115 0.000 2.662 228 R HA 0.507 4.847 4.340 -0.000 0.000 0.396 228 R C 0.876 177.293 176.300 0.196 0.000 1.096 228 R CA 0.355 56.601 56.100 0.243 0.000 1.081 228 R CB 0.052 30.539 30.300 0.311 0.000 1.382 228 R HN 0.360 nan 8.270 nan 0.000 0.580 229 G N 0.143 109.048 108.800 0.176 0.000 3.233 229 G HA2 0.012 3.972 3.960 -0.000 0.000 0.234 229 G HA3 0.012 3.972 3.960 -0.000 0.000 0.234 229 G C 0.652 175.673 174.900 0.202 0.000 1.137 229 G CA -0.051 45.149 45.100 0.168 0.000 0.763 229 G HN 0.357 nan 8.290 nan 0.000 0.549 230 E N -1.543 118.815 120.200 0.263 0.000 2.662 230 E HA 0.227 4.576 4.350 -0.000 0.000 0.205 230 E C 1.204 177.989 176.600 0.309 0.000 1.003 230 E CA -0.440 56.130 56.400 0.283 0.000 1.685 230 E CB -0.426 29.468 29.700 0.324 0.000 2.386 230 E HN 0.083 nan 8.360 nan 0.000 1.092 231 F N 0.941 121.035 119.950 0.240 0.000 2.134 231 F HA -0.120 4.406 4.527 -0.000 0.000 0.299 231 F C 1.714 177.604 175.800 0.150 0.000 1.097 231 F CA 1.111 59.181 58.000 0.117 0.000 1.264 231 F CB 0.191 39.147 39.000 -0.074 0.000 1.001 231 F HN 0.144 nan 8.300 nan 0.000 0.479 232 I N -1.729 119.053 120.570 0.353 0.000 2.584 232 I HA -0.146 4.024 4.170 -0.000 0.000 0.255 232 I C 2.295 178.511 176.117 0.166 0.000 1.145 232 I CA 0.852 62.294 61.300 0.238 0.000 1.462 232 I CB -1.414 36.707 38.000 0.202 0.000 1.102 232 I HN 0.012 nan 8.210 nan 0.000 0.433 233 S N 0.803 116.597 115.700 0.157 0.000 2.335 233 S HA 0.013 4.483 4.470 -0.000 0.000 0.217 233 S C 0.875 175.526 174.600 0.084 0.000 1.032 233 S CA 0.727 58.991 58.200 0.107 0.000 0.985 233 S CB 0.101 63.360 63.200 0.098 0.000 0.896 233 S HN 0.302 nan 8.310 nan 0.000 0.445 234 V N -0.962 119.002 119.914 0.083 0.000 2.488 234 V HA 0.837 4.957 4.120 -0.000 0.000 0.293 234 V C -0.129 175.988 176.094 0.038 0.000 1.027 234 V CA -0.478 61.850 62.300 0.047 0.000 0.862 234 V CB 0.355 32.188 31.823 0.016 0.000 1.008 234 V HN 0.632 nan 8.190 nan 0.000 0.428 235 G N 1.915 110.738 108.800 0.039 0.000 2.755 235 G HA2 0.511 4.471 3.960 -0.000 0.000 0.686 235 G HA3 0.511 4.471 3.960 -0.000 0.000 0.686 235 G C 0.308 175.233 174.900 0.041 0.000 1.427 235 G CA -0.099 45.015 45.100 0.023 0.000 0.873 235 G HN 3.097 nan 8.290 nan 0.000 0.580 236 G N 0.548 109.382 108.800 0.057 0.000 3.226 236 G HA2 0.366 4.326 3.960 -0.000 0.000 0.685 236 G HA3 0.366 4.326 3.960 -0.000 0.000 0.685 236 G C -0.829 174.196 174.900 0.209 0.000 1.207 236 G CA 0.159 45.336 45.100 0.127 0.000 0.877 236 G HN 1.264 nan 8.290 nan 0.000 0.585 237 N N -0.026 118.790 118.700 0.193 0.000 2.335 237 N HA 0.636 5.376 4.740 -0.000 0.000 0.304 237 N C 1.250 176.856 175.510 0.159 0.000 1.135 237 N CA 0.087 53.228 53.050 0.151 0.000 0.817 237 N CB 1.975 40.518 38.487 0.094 0.000 1.294 237 N HN 0.874 nan 8.380 nan 0.000 0.497 238 G N 0.036 108.896 108.800 0.100 0.000 2.920 238 G HA2 -0.096 3.863 3.960 -0.000 0.000 0.208 238 G HA3 -0.096 3.863 3.960 -0.000 0.000 0.208 238 G C 1.207 176.137 174.900 0.049 0.000 1.159 238 G CA 0.223 45.358 45.100 0.059 0.000 0.784 238 G HN 0.439 nan 8.290 nan 0.000 0.535 239 R N -0.684 119.849 120.500 0.056 0.000 2.334 239 R HA 0.357 4.696 4.340 -0.000 0.000 0.216 239 R C 1.016 177.350 176.300 0.057 0.000 0.905 239 R CA -0.258 55.870 56.100 0.046 0.000 1.064 239 R CB -0.028 30.293 30.300 0.036 0.000 1.046 239 R HN 0.273 nan 8.270 nan 0.000 0.508 240 M N -0.425 119.221 119.600 0.076 0.000 2.198 240 M HA 0.085 4.565 4.480 -0.000 0.000 0.315 240 M C 0.886 177.238 176.300 0.088 0.000 1.134 240 M CA 0.224 55.573 55.300 0.082 0.000 1.171 240 M CB 1.218 33.875 32.600 0.096 0.000 1.413 240 M HN -0.068 nan 8.290 nan 0.000 0.467 241 S N -1.158 114.597 115.700 0.092 0.000 2.337 241 S HA 0.087 4.557 4.470 -0.000 0.000 0.258 241 S C 0.974 175.666 174.600 0.154 0.000 1.178 241 S CA -0.040 58.227 58.200 0.113 0.000 1.023 241 S CB 0.277 63.540 63.200 0.104 0.000 1.136 241 S HN 0.793 nan 8.310 nan 0.000 0.458 242 H N -0.154 118.955 119.070 0.065 0.000 2.520 242 H HA 0.353 4.909 4.556 -0.000 0.000 0.279 242 H C 1.978 177.365 175.328 0.099 0.000 0.990 242 H CA 1.438 57.531 56.048 0.074 0.000 1.288 242 H CB 0.070 29.863 29.762 0.052 0.000 1.446 242 H HN 0.398 nan 8.280 nan 0.000 0.538 243 K N 0.357 120.836 120.400 0.132 0.000 2.005 243 K HA -0.071 4.248 4.320 -0.000 0.000 0.206 243 K C 1.709 178.351 176.600 0.070 0.000 1.044 243 K CA 1.290 57.645 56.287 0.113 0.000 0.942 243 K CB 0.180 32.766 32.500 0.144 0.000 0.727 243 K HN 0.391 nan 8.250 nan 0.000 0.439 244 E N 0.235 120.477 120.200 0.070 0.000 2.478 244 E HA -0.095 4.255 4.350 -0.000 0.000 0.198 244 E C 1.366 177.996 176.600 0.049 0.000 1.046 244 E CA 0.784 57.215 56.400 0.052 0.000 0.870 244 E CB 0.167 29.898 29.700 0.052 0.000 0.818 244 E HN 0.345 nan 8.360 nan 0.000 0.527 245 A N 1.204 124.059 122.820 0.058 0.000 2.030 245 A HA 0.151 4.471 4.320 -0.000 0.000 0.215 245 A C 2.132 179.758 177.584 0.070 0.000 1.164 245 A CA 0.237 52.325 52.037 0.085 0.000 0.697 245 A CB -0.166 18.900 19.000 0.111 0.000 0.827 245 A HN 0.178 nan 8.150 nan 0.000 0.457 246 I N -1.261 119.316 120.570 0.012 0.000 3.265 246 I HA 0.011 4.181 4.170 -0.000 0.000 0.282 246 I C 2.147 178.261 176.117 -0.006 0.000 1.207 246 I CA 0.191 61.494 61.300 0.006 0.000 1.449 246 I CB 0.069 38.047 38.000 -0.037 0.000 1.121 246 I HN 0.292 nan 8.210 nan 0.000 0.442 247 L N 0.742 121.965 121.223 0.000 0.000 2.005 247 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 247 L C 2.238 179.046 176.870 -0.103 0.000 1.072 247 L CA 1.851 56.679 54.840 -0.019 0.000 0.744 247 L CB -0.339 41.727 42.059 0.011 0.000 0.895 247 L HN 0.159 nan 8.230 nan 0.000 0.433 248 L N -0.656 120.514 121.223 -0.088 0.000 2.240 248 L HA 0.113 4.453 4.340 -0.000 0.000 0.211 248 L C 2.176 178.969 176.870 -0.129 0.000 1.106 248 L CA 1.567 56.330 54.840 -0.128 0.000 0.793 248 L CB -0.900 41.117 42.059 -0.071 0.000 0.927 248 L HN 0.284 nan 8.230 nan 0.000 0.446 249 G N -0.685 108.075 108.800 -0.066 0.000 2.534 249 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.217 249 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.217 249 G C 0.865 175.609 174.900 -0.260 0.000 1.128 249 G CA -0.153 44.874 45.100 -0.122 0.000 0.784 249 G HN 0.166 nan 8.290 nan 0.000 0.542 250 L N 1.372 122.503 121.223 -0.152 0.000 2.388 250 L HA 0.391 4.731 4.340 -0.000 0.000 0.252 250 L C 0.385 177.188 176.870 -0.112 0.000 1.357 250 L CA 0.403 55.181 54.840 -0.103 0.000 1.214 250 L CB -1.298 40.756 42.059 -0.009 0.000 1.392 250 L HN 0.163 nan 8.230 nan 0.000 0.432 251 R N 1.923 122.326 120.500 -0.161 0.000 3.146 251 R HA 0.069 4.409 4.340 -0.000 0.000 0.283 251 R C -1.245 174.997 176.300 -0.097 0.000 1.375 251 R CA -0.156 55.876 56.100 -0.113 0.000 1.029 251 R CB 0.533 30.755 30.300 -0.131 0.000 1.375 251 R HN 0.387 nan 8.270 nan 0.000 0.380 252 Y N 2.109 122.288 120.300 -0.203 0.000 3.042 252 Y HA 0.233 4.783 4.550 -0.000 0.000 0.230 252 Y C 0.545 176.376 175.900 -0.115 0.000 1.107 252 Y CA -0.099 57.884 58.100 -0.195 0.000 1.346 252 Y CB 0.662 38.968 38.460 -0.257 0.000 1.421 252 Y HN 0.206 nan 8.280 nan 0.000 0.438 253 K N 1.596 122.016 120.400 0.032 0.000 2.417 253 K HA 0.142 4.462 4.320 -0.000 0.000 0.196 253 K C -0.497 176.081 176.600 -0.035 0.000 1.023 253 K CA 0.366 56.641 56.287 -0.020 0.000 1.122 253 K CB 0.223 32.752 32.500 0.047 0.000 0.850 253 K HN 0.229 nan 8.250 nan 0.000 0.521 254 K N 0.628 121.004 120.400 -0.041 0.000 3.851 254 K HA -0.153 4.167 4.320 -0.000 0.000 0.284 254 K C -0.460 176.140 176.600 0.002 0.000 1.048 254 K CA 0.519 56.789 56.287 -0.029 0.000 0.862 254 K CB -2.403 30.071 32.500 -0.044 0.000 1.439 254 K HN 0.431 nan 8.250 nan 0.000 0.446 255 L N -2.427 118.811 121.223 0.025 0.000 2.543 255 L HA 0.658 4.998 4.340 -0.000 0.000 0.265 255 L C -0.058 176.875 176.870 0.106 0.000 0.945 255 L CA -1.030 53.836 54.840 0.043 0.000 0.869 255 L CB 1.618 43.695 42.059 0.030 0.000 1.294 255 L HN 0.144 nan 8.230 nan 0.000 0.405 256 Y N 3.017 123.292 120.300 -0.041 0.000 2.840 256 Y HA 0.329 4.879 4.550 -0.000 0.000 0.252 256 Y C 0.777 176.651 175.900 -0.044 0.000 1.150 256 Y CA 0.705 58.775 58.100 -0.050 0.000 1.193 256 Y CB 0.275 38.702 38.460 -0.055 0.000 1.386 256 Y HN 0.620 nan 8.280 nan 0.000 0.483 257 N N 0.749 119.166 118.700 -0.472 0.000 2.416 257 N HA -0.054 4.686 4.740 -0.000 0.000 0.177 257 N C 1.689 177.044 175.510 -0.258 0.000 1.036 257 N CA 0.864 53.608 53.050 -0.508 0.000 0.901 257 N CB 0.039 38.330 38.487 -0.326 0.000 0.976 257 N HN 0.495 nan 8.380 nan 0.000 0.444 258 Q N 0.474 120.182 119.800 -0.154 0.000 2.079 258 Q HA 0.006 4.346 4.340 -0.000 0.000 0.200 258 Q C 1.467 177.399 176.000 -0.113 0.000 0.974 258 Q CA 1.236 56.974 55.803 -0.108 0.000 0.840 258 Q CB 0.026 28.729 28.738 -0.058 0.000 0.898 258 Q HN 0.390 nan 8.270 nan 0.000 0.430 259 A N -0.166 122.610 122.820 -0.074 0.000 2.251 259 A HA 0.042 4.362 4.320 -0.000 0.000 0.209 259 A C 1.758 179.314 177.584 -0.046 0.000 1.187 259 A CA 0.223 52.272 52.037 0.019 0.000 0.823 259 A CB -0.068 19.014 19.000 0.136 0.000 0.846 259 A HN 0.177 nan 8.150 nan 0.000 0.486 260 R N -0.880 119.513 120.500 -0.178 0.000 2.075 260 R HA 0.034 4.374 4.340 -0.000 0.000 0.226 260 R C 1.679 177.892 176.300 -0.145 0.000 1.114 260 R CA 1.796 57.770 56.100 -0.210 0.000 0.972 260 R CB -0.502 29.568 30.300 -0.384 0.000 0.869 260 R HN 0.240 nan 8.270 nan 0.000 0.437 261 V N -0.010 119.811 119.914 -0.156 0.000 3.174 261 V HA 0.093 4.212 4.120 -0.000 0.000 0.254 261 V C 1.677 177.678 176.094 -0.155 0.000 1.120 261 V CA 1.085 63.307 62.300 -0.131 0.000 1.114 261 V CB -0.108 31.642 31.823 -0.121 0.000 0.756 261 V HN 0.254 nan 8.190 nan 0.000 0.467 262 K N -1.268 118.986 120.400 -0.242 0.000 2.323 262 K HA 0.094 4.413 4.320 -0.000 0.000 0.197 262 K C -0.378 175.888 176.600 -0.557 0.000 1.043 262 K CA 0.348 56.385 56.287 -0.418 0.000 0.997 262 K CB 0.274 32.435 32.500 -0.564 0.000 0.807 262 K HN 0.488 nan 8.250 nan 0.000 0.497 263 Y N -0.609 119.659 120.300 -0.054 0.000 2.602 263 Y HA 0.148 4.697 4.550 -0.000 0.000 0.342 263 Y C 0.203 176.082 175.900 -0.036 0.000 1.029 263 Y CA -1.591 56.491 58.100 -0.030 0.000 1.080 263 Y CB 1.621 40.048 38.460 -0.055 0.000 1.284 263 Y HN -0.154 nan 8.280 nan 0.000 0.485 264 S N 1.745 117.573 115.700 0.214 0.000 4.087 264 S HA 0.388 4.858 4.470 -0.000 0.000 0.213 264 S C -0.408 174.282 174.600 0.151 0.000 1.415 264 S CA -0.513 57.779 58.200 0.153 0.000 0.893 264 S CB -0.831 62.469 63.200 0.167 0.000 1.529 264 S HN 0.633 nan 8.310 nan 0.000 0.457 265 L N 0.000 121.190 121.223 -0.055 0.000 2.949 265 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 265 L CA 0.000 54.626 54.840 -0.356 0.000 0.813 265 L CB 0.000 41.799 42.059 -0.434 0.000 0.961 265 L HN 0.000 nan 8.230 nan 0.000 0.502