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 1utf_1_R DATA FIRST_RESID 205 DATA SEQUENCE TNSDFVVIKA LEDGVNVIGL TRGADTRFHH SEKLDKGEVL IAQFTEHTSA DATA SEQUENCE IKVRGKAYIQ TRHGVIESEG 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 205 T HA 0.000 nan 4.350 nan 0.000 0.000 205 T C 0.000 174.731 174.700 0.051 0.000 0.000 205 T CA 0.000 62.126 62.100 0.043 0.000 0.000 205 T CB 0.000 68.885 68.868 0.029 0.000 0.000 206 N N 1.934 120.669 118.700 0.057 0.000 3.112 206 N HA 0.527 5.267 4.740 0.000 0.000 0.270 206 N C -0.808 174.755 175.510 0.089 0.000 1.385 206 N CA -0.155 52.938 53.050 0.071 0.000 0.986 206 N CB 0.672 39.194 38.487 0.057 0.000 1.261 206 N HN 0.339 nan 8.380 nan 0.000 0.495 207 S N -0.140 115.631 115.700 0.119 0.000 2.747 207 S HA 0.394 4.864 4.470 0.000 0.000 0.300 207 S C -0.456 174.259 174.600 0.191 0.000 1.121 207 S CA -0.912 57.376 58.200 0.146 0.000 0.995 207 S CB 0.922 64.228 63.200 0.177 0.000 1.113 207 S HN 0.348 nan 8.310 nan 0.000 0.547 208 D N 0.972 121.492 120.400 0.200 0.000 2.378 208 D HA 0.392 5.032 4.640 0.000 0.000 0.238 208 D C -0.497 175.909 176.300 0.176 0.000 1.180 208 D CA 0.507 54.594 54.000 0.145 0.000 0.895 208 D CB 0.354 41.253 40.800 0.165 0.000 1.192 208 D HN 0.411 nan 8.370 nan 0.000 0.438 209 F N -1.640 118.300 119.950 -0.017 0.000 2.629 209 F HA 0.657 5.184 4.527 0.000 0.000 0.316 209 F C -1.186 174.530 175.800 -0.139 0.000 1.081 209 F CA -1.127 56.798 58.000 -0.124 0.000 0.954 209 F CB 0.836 39.788 39.000 -0.080 0.000 1.337 209 F HN 0.009 nan 8.300 nan 0.000 0.474 210 V N 2.199 122.115 119.914 0.003 0.000 2.628 210 V HA 0.594 4.714 4.120 0.000 0.000 0.306 210 V C -0.658 175.513 176.094 0.129 0.000 1.045 210 V CA -0.949 61.327 62.300 -0.040 0.000 0.905 210 V CB 1.790 33.534 31.823 -0.132 0.000 0.997 210 V HN 0.769 nan 8.190 nan 0.000 0.436 211 V N 5.668 125.652 119.914 0.117 0.000 2.394 211 V HA 0.525 4.646 4.120 0.000 0.000 0.282 211 V C -0.456 175.679 176.094 0.069 0.000 1.031 211 V CA -0.298 62.080 62.300 0.129 0.000 0.881 211 V CB 1.417 33.341 31.823 0.168 0.000 0.982 211 V HN 0.680 nan 8.190 nan 0.000 0.451 212 I N 4.979 125.583 120.570 0.056 0.000 2.439 212 I HA 0.441 4.611 4.170 0.000 0.000 0.285 212 I C -0.158 175.995 176.117 0.061 0.000 1.021 212 I CA -0.267 61.061 61.300 0.047 0.000 1.091 212 I CB 1.644 39.653 38.000 0.016 0.000 1.242 212 I HN 0.458 nan 8.210 nan 0.000 0.439 213 K N 5.584 126.042 120.400 0.096 0.000 2.316 213 K HA 0.755 5.075 4.320 0.000 0.000 0.267 213 K C -0.312 176.329 176.600 0.069 0.000 1.025 213 K CA -0.567 55.767 56.287 0.080 0.000 0.896 213 K CB 1.175 33.733 32.500 0.097 0.000 1.124 213 K HN 0.746 nan 8.250 nan 0.000 0.451 214 A N 5.067 127.909 122.820 0.036 0.000 2.488 214 A HA 0.157 4.478 4.320 0.000 0.000 0.249 214 A C 0.565 178.163 177.584 0.024 0.000 1.083 214 A CA -0.066 51.986 52.037 0.025 0.000 0.768 214 A CB 0.009 19.014 19.000 0.009 0.000 1.017 214 A HN 0.945 nan 8.150 nan 0.000 0.496 215 L N 1.420 122.660 121.223 0.028 0.000 2.693 215 L HA 0.242 4.583 4.340 0.000 0.000 0.235 215 L C 0.788 177.665 176.870 0.011 0.000 1.127 215 L CA 0.263 55.117 54.840 0.022 0.000 0.914 215 L CB -0.296 41.787 42.059 0.041 0.000 1.193 215 L HN 0.972 nan 8.230 nan 0.000 0.502 216 E N -2.004 118.200 120.200 0.007 0.000 2.437 216 E HA 0.250 4.600 4.350 0.000 0.000 0.280 216 E C -1.529 175.069 176.600 -0.002 0.000 1.044 216 E CA -0.946 55.455 56.400 0.002 0.000 0.826 216 E CB 1.155 30.856 29.700 0.002 0.000 1.358 216 E HN -0.238 nan 8.360 nan 0.000 0.459 217 D N -0.067 120.330 120.400 -0.005 0.000 2.399 217 D HA 0.343 4.983 4.640 0.000 0.000 0.241 217 D C 0.922 177.215 176.300 -0.012 0.000 1.133 217 D CA 1.857 55.852 54.000 -0.008 0.000 0.890 217 D CB 1.065 41.860 40.800 -0.008 0.000 1.201 217 D HN 0.848 nan 8.370 nan 0.000 0.432 218 G N 0.613 109.403 108.800 -0.016 0.000 2.137 218 G HA2 -0.239 3.721 3.960 0.000 0.000 0.237 218 G HA3 -0.239 3.721 3.960 0.000 0.000 0.237 218 G C 0.293 175.175 174.900 -0.030 0.000 1.002 218 G CA 0.011 45.097 45.100 -0.023 0.000 0.702 218 G HN 0.485 nan 8.290 nan 0.000 0.515 219 V N 1.046 120.945 119.914 -0.026 0.000 2.585 219 V HA 0.233 4.353 4.120 0.000 0.000 0.296 219 V C 0.411 176.476 176.094 -0.049 0.000 1.035 219 V CA -0.151 62.130 62.300 -0.030 0.000 1.084 219 V CB 1.111 32.924 31.823 -0.016 0.000 0.953 219 V HN 0.401 nan 8.190 nan 0.000 0.483 220 N N 3.577 122.236 118.700 -0.069 0.000 2.424 220 N HA 0.410 5.150 4.740 0.000 0.000 0.271 220 N C -0.816 174.626 175.510 -0.113 0.000 0.985 220 N CA -0.307 52.681 53.050 -0.104 0.000 0.921 220 N CB 1.981 40.387 38.487 -0.136 0.000 1.149 220 N HN 0.371 nan 8.380 nan 0.000 0.492 221 V N 4.358 124.208 119.914 -0.106 0.000 2.328 221 V HA 0.445 4.565 4.120 0.000 0.000 0.278 221 V C 0.269 176.281 176.094 -0.137 0.000 1.021 221 V CA -0.567 61.674 62.300 -0.098 0.000 0.838 221 V CB 0.460 32.253 31.823 -0.050 0.000 0.999 221 V HN 0.462 nan 8.190 nan 0.000 0.447 222 I N 4.090 124.546 120.570 -0.191 0.000 2.378 222 I HA 0.593 4.763 4.170 0.000 0.000 0.291 222 I C 0.867 176.877 176.117 -0.178 0.000 0.992 222 I CA -0.251 60.879 61.300 -0.282 0.000 1.154 222 I CB 1.771 39.433 38.000 -0.563 0.000 1.315 222 I HN 0.646 nan 8.210 nan 0.000 0.448 223 G N 6.647 115.331 108.800 -0.195 0.000 2.322 223 G HA2 0.626 4.586 3.960 0.000 0.000 0.309 223 G HA3 0.626 4.586 3.960 0.000 0.000 0.309 223 G C -0.857 173.988 174.900 -0.092 0.000 1.121 223 G CA -0.376 44.623 45.100 -0.168 0.000 0.886 223 G HN 0.290 nan 8.290 nan 0.000 0.447 224 L N 1.857 123.197 121.223 0.195 0.000 2.309 224 L HA 0.406 4.746 4.340 0.000 0.000 0.282 224 L C 1.213 178.308 176.870 0.375 0.000 1.036 224 L CA -0.561 54.472 54.840 0.321 0.000 0.806 224 L CB 1.694 43.932 42.059 0.298 0.000 1.220 224 L HN 0.659 nan 8.230 nan 0.000 0.429 225 T N 0.016 114.794 114.554 0.373 0.000 2.928 225 T HA 0.226 4.576 4.350 0.000 0.000 0.305 225 T C 0.293 175.089 174.700 0.159 0.000 1.035 225 T CA -0.623 61.651 62.100 0.290 0.000 1.145 225 T CB 0.477 69.460 68.868 0.191 0.000 0.963 225 T HN 0.591 nan 8.240 nan 0.000 0.545 226 R N 1.529 122.094 120.500 0.109 0.000 2.539 226 R HA 0.537 4.877 4.340 0.000 0.000 0.275 226 R C 0.698 177.006 176.300 0.012 0.000 1.077 226 R CA 0.790 56.917 56.100 0.045 0.000 1.097 226 R CB -0.190 30.112 30.300 0.004 0.000 1.018 226 R HN 1.213 nan 8.270 nan 0.000 0.483 227 G N 0.814 109.615 108.800 0.002 0.000 2.343 227 G HA2 -0.007 3.953 3.960 0.000 0.000 0.562 227 G HA3 -0.007 3.953 3.960 0.000 0.000 0.562 227 G C 0.073 174.973 174.900 -0.001 0.000 1.269 227 G CA -0.183 44.913 45.100 -0.006 0.000 1.011 227 G HN 0.722 nan 8.290 nan 0.000 0.498 228 A N -0.941 121.877 122.820 -0.004 0.000 1.969 228 A HA 0.229 4.549 4.320 0.000 0.000 0.218 228 A C 1.113 178.696 177.584 -0.002 0.000 1.169 228 A CA 2.373 54.408 52.037 -0.004 0.000 0.635 228 A CB -0.322 18.675 19.000 -0.006 0.000 0.810 228 A HN 0.717 nan 8.150 nan 0.000 0.445 229 D N -0.059 120.343 120.400 0.002 0.000 2.255 229 D HA 0.406 5.046 4.640 0.000 0.000 0.249 229 D C -0.890 175.415 176.300 0.009 0.000 1.078 229 D CA 0.484 54.485 54.000 0.002 0.000 0.896 229 D CB 1.001 41.806 40.800 0.007 0.000 1.194 229 D HN 0.061 nan 8.370 nan 0.000 0.429 230 T N 4.071 118.620 114.554 -0.009 0.000 2.833 230 T HA 0.522 4.872 4.350 0.000 0.000 0.297 230 T C -0.104 174.550 174.700 -0.078 0.000 1.015 230 T CA -0.827 61.266 62.100 -0.012 0.000 0.963 230 T CB 0.908 69.766 68.868 -0.016 0.000 0.955 230 T HN 0.431 nan 8.240 nan 0.000 0.449 231 R N 1.187 121.655 120.500 -0.054 0.000 2.739 231 R HA 0.682 5.022 4.340 0.000 0.000 0.271 231 R C -1.612 174.679 176.300 -0.015 0.000 1.010 231 R CA -1.002 55.007 56.100 -0.152 0.000 0.897 231 R CB 0.842 31.111 30.300 -0.052 0.000 1.236 231 R HN 0.201 nan 8.270 nan 0.000 0.466 232 F N 2.160 122.140 119.950 0.049 0.000 2.427 232 F HA 0.236 4.763 4.527 0.000 0.000 0.352 232 F C 1.316 177.147 175.800 0.052 0.000 1.100 232 F CA -0.482 57.522 58.000 0.007 0.000 1.191 232 F CB 0.816 39.799 39.000 -0.028 0.000 1.128 232 F HN 0.824 nan 8.300 nan 0.000 0.533 233 H N -0.968 118.261 119.070 0.265 0.000 2.885 233 H HA 0.286 4.842 4.556 0.000 0.000 0.260 233 H C -0.359 175.098 175.328 0.216 0.000 0.985 233 H CA 0.114 56.277 56.048 0.192 0.000 1.210 233 H CB 0.197 30.056 29.762 0.162 0.000 1.466 233 H HN 0.594 nan 8.280 nan 0.000 0.493 234 H N -0.397 118.539 119.070 -0.223 0.000 3.085 234 H HA 0.515 5.071 4.556 0.000 0.000 0.356 234 H C -1.697 173.539 175.328 -0.152 0.000 1.178 234 H CA -0.688 55.295 56.048 -0.107 0.000 1.214 234 H CB 2.055 31.799 29.762 -0.030 0.000 1.881 234 H HN 0.164 nan 8.280 nan 0.000 0.538 235 S N 3.151 118.397 115.700 -0.757 0.000 2.552 235 S HA 0.322 4.792 4.470 0.000 0.000 0.314 235 S C -1.146 173.068 174.600 -0.642 0.000 1.099 235 S CA -0.665 57.211 58.200 -0.540 0.000 1.070 235 S CB 0.901 63.898 63.200 -0.337 0.000 0.998 235 S HN 0.621 nan 8.310 nan 0.000 0.474 236 E N 3.523 123.544 120.200 -0.299 0.000 2.109 236 E HA 0.342 4.692 4.350 0.000 0.000 0.278 236 E C -0.749 175.808 176.600 -0.072 0.000 0.954 236 E CA -0.368 55.992 56.400 -0.067 0.000 0.779 236 E CB 0.765 30.540 29.700 0.125 0.000 1.093 236 E HN 0.498 nan 8.360 nan 0.000 0.401 237 K N 4.330 124.693 120.400 -0.062 0.000 2.234 237 K HA 0.392 4.712 4.320 0.000 0.000 0.282 237 K C -0.818 175.768 176.600 -0.023 0.000 1.039 237 K CA -0.429 55.828 56.287 -0.051 0.000 0.928 237 K CB 0.524 32.992 32.500 -0.052 0.000 1.039 237 K HN 0.537 nan 8.250 nan 0.000 0.470 238 L N 3.750 124.960 121.223 -0.022 0.000 2.322 238 L HA 0.345 4.685 4.340 0.000 0.000 0.281 238 L C -0.421 176.442 176.870 -0.010 0.000 1.014 238 L CA -1.106 53.727 54.840 -0.011 0.000 0.815 238 L CB 1.730 43.785 42.059 -0.007 0.000 1.247 238 L HN 0.642 nan 8.230 nan 0.000 0.421 239 D N 2.106 122.501 120.400 -0.007 0.000 2.329 239 D HA 0.094 4.734 4.640 0.000 0.000 0.246 239 D C 0.047 176.344 176.300 -0.004 0.000 1.111 239 D CA -0.388 53.608 54.000 -0.007 0.000 0.941 239 D CB 1.118 41.915 40.800 -0.006 0.000 1.169 239 D HN 0.285 nan 8.370 nan 0.000 0.441 240 K N 0.175 120.572 120.400 -0.004 0.000 2.491 240 K HA 0.110 4.430 4.320 0.000 0.000 0.279 240 K C 0.957 177.555 176.600 -0.004 0.000 1.026 240 K CA 0.940 57.226 56.287 -0.003 0.000 1.070 240 K CB -0.084 32.413 32.500 -0.004 0.000 0.887 240 K HN 0.620 nan 8.250 nan 0.000 0.481 241 G N 2.886 111.684 108.800 -0.004 0.000 2.241 241 G HA2 -0.265 3.695 3.960 0.000 0.000 0.244 241 G HA3 -0.265 3.695 3.960 0.000 0.000 0.244 241 G C -0.190 174.708 174.900 -0.004 0.000 0.998 241 G CA 0.155 45.251 45.100 -0.007 0.000 0.621 241 G HN 0.687 nan 8.290 nan 0.000 0.519 242 E N 0.135 120.335 120.200 -0.001 0.000 2.373 242 E HA 0.451 4.801 4.350 0.000 0.000 0.267 242 E C -0.129 176.475 176.600 0.007 0.000 1.032 242 E CA -0.104 56.296 56.400 0.001 0.000 0.889 242 E CB 1.684 31.384 29.700 -0.000 0.000 0.984 242 E HN 0.148 nan 8.360 nan 0.000 0.425 243 V N 4.215 124.133 119.914 0.006 0.000 2.495 243 V HA 0.274 4.394 4.120 0.000 0.000 0.298 243 V C -0.663 175.435 176.094 0.007 0.000 1.031 243 V CA -0.792 61.516 62.300 0.014 0.000 0.871 243 V CB 1.467 33.300 31.823 0.016 0.000 0.988 243 V HN 0.431 nan 8.190 nan 0.000 0.432 244 L N 6.529 127.759 121.223 0.011 0.000 2.322 244 L HA 0.686 5.027 4.340 0.000 0.000 0.281 244 L C -0.704 176.171 176.870 0.007 0.000 1.014 244 L CA 0.074 54.916 54.840 0.003 0.000 0.815 244 L CB 1.423 43.483 42.059 0.003 0.000 1.247 244 L HN 0.561 nan 8.230 nan 0.000 0.421 245 I N 5.391 125.952 120.570 -0.015 0.000 2.354 245 I HA 0.687 4.857 4.170 0.000 0.000 0.286 245 I C -0.268 175.830 176.117 -0.032 0.000 1.007 245 I CA -0.204 61.088 61.300 -0.013 0.000 1.167 245 I CB 1.604 39.541 38.000 -0.105 0.000 1.320 245 I HN 0.735 nan 8.210 nan 0.000 0.458 246 A N 6.249 129.071 122.820 0.004 0.000 2.343 246 A HA 0.654 4.974 4.320 0.000 0.000 0.308 246 A C -0.614 176.933 177.584 -0.061 0.000 1.092 246 A CA -0.609 51.405 52.037 -0.039 0.000 0.751 246 A CB 1.055 20.018 19.000 -0.062 0.000 1.203 246 A HN 0.668 nan 8.150 nan 0.000 0.452 247 Q N 0.630 120.406 119.800 -0.040 0.000 2.260 247 Q HA 0.456 4.796 4.340 0.000 0.000 0.238 247 Q C -1.131 174.785 176.000 -0.140 0.000 0.948 247 Q CA -0.249 55.541 55.803 -0.022 0.000 0.895 247 Q CB 0.976 29.752 28.738 0.064 0.000 1.218 247 Q HN 0.653 nan 8.270 nan 0.000 0.470 248 F N 0.866 120.876 119.950 0.100 0.000 2.429 248 F HA 0.227 4.754 4.527 0.000 0.000 0.348 248 F C 0.994 176.842 175.800 0.079 0.000 1.109 248 F CA 0.042 58.092 58.000 0.084 0.000 1.232 248 F CB 0.960 39.996 39.000 0.060 0.000 1.157 248 F HN 0.478 nan 8.300 nan 0.000 0.564 249 T N -1.892 112.831 114.554 0.280 0.000 2.778 249 T HA 0.256 4.606 4.350 0.000 0.000 0.293 249 T C 0.760 175.532 174.700 0.121 0.000 1.144 249 T CA -0.709 61.497 62.100 0.176 0.000 1.010 249 T CB 1.332 70.302 68.868 0.169 0.000 1.325 249 T HN 0.653 nan 8.240 nan 0.000 0.515 250 E N -0.262 119.975 120.200 0.062 0.000 2.171 250 E HA -0.280 4.071 4.350 0.000 0.000 0.197 250 E C 1.149 177.600 176.600 -0.249 0.000 0.997 250 E CA 1.859 58.201 56.400 -0.098 0.000 0.810 250 E CB -0.196 29.417 29.700 -0.146 0.000 0.738 250 E HN 0.767 nan 8.360 nan 0.000 0.467 251 H N -1.676 117.401 119.070 0.011 0.000 2.654 251 H HA 0.233 4.789 4.556 0.000 0.000 0.264 251 H C -0.381 174.966 175.328 0.032 0.000 0.954 251 H CA 0.757 56.769 56.048 -0.061 0.000 1.199 251 H CB 1.144 30.783 29.762 -0.204 0.000 1.446 251 H HN -0.105 nan 8.280 nan 0.000 0.516 252 T N -0.014 114.698 114.554 0.263 0.000 2.892 252 T HA 0.187 4.537 4.350 0.000 0.000 0.311 252 T C 0.496 175.420 174.700 0.372 0.000 1.033 252 T CA -0.420 61.913 62.100 0.388 0.000 0.991 252 T CB 1.245 70.362 68.868 0.414 0.000 0.981 252 T HN 0.289 nan 8.240 nan 0.000 0.457 253 S N 1.077 116.952 115.700 0.293 0.000 2.539 253 S HA 0.658 5.128 4.470 0.000 0.000 0.221 253 S C 0.564 175.249 174.600 0.142 0.000 0.987 253 S CA -0.266 58.032 58.200 0.163 0.000 0.929 253 S CB 0.479 63.706 63.200 0.045 0.000 0.832 253 S HN 0.854 nan 8.310 nan 0.000 0.492 254 A N 0.777 123.794 122.820 0.329 0.000 2.589 254 A HA 0.774 5.094 4.320 0.000 0.000 0.296 254 A C -1.457 176.332 177.584 0.342 0.000 1.062 254 A CA -0.765 51.484 52.037 0.354 0.000 0.686 254 A CB 1.013 20.124 19.000 0.185 0.000 1.282 254 A HN 0.369 nan 8.150 nan 0.000 0.404 255 I N 1.099 121.847 120.570 0.297 0.000 2.498 255 I HA 0.435 4.605 4.170 0.000 0.000 0.290 255 I C -0.252 175.909 176.117 0.073 0.000 1.032 255 I CA -0.521 60.854 61.300 0.125 0.000 1.073 255 I CB 2.306 40.316 38.000 0.017 0.000 1.251 255 I HN 0.692 nan 8.210 nan 0.000 0.426 256 K N 5.408 125.807 120.400 -0.003 0.000 2.244 256 K HA 0.699 5.019 4.320 0.000 0.000 0.260 256 K C -1.425 175.126 176.600 -0.082 0.000 0.951 256 K CA -0.542 55.721 56.287 -0.039 0.000 0.826 256 K CB 1.814 34.258 32.500 -0.094 0.000 1.108 256 K HN 0.394 nan 8.250 nan 0.000 0.433 257 V N 4.574 124.456 119.914 -0.053 0.000 2.417 257 V HA 0.473 4.593 4.120 0.000 0.000 0.291 257 V C -0.253 175.808 176.094 -0.055 0.000 1.024 257 V CA -0.865 61.401 62.300 -0.057 0.000 0.861 257 V CB 1.334 33.136 31.823 -0.034 0.000 0.985 257 V HN 0.737 nan 8.190 nan 0.000 0.436 258 R N 2.685 123.144 120.500 -0.070 0.000 2.494 258 R HA 0.719 5.059 4.340 0.000 0.000 0.305 258 R C 0.113 176.388 176.300 -0.042 0.000 0.959 258 R CA 0.436 56.501 56.100 -0.057 0.000 0.864 258 R CB 1.831 32.083 30.300 -0.080 0.000 1.159 258 R HN 1.177 nan 8.270 nan 0.000 0.446 259 G N 2.520 111.305 108.800 -0.025 0.000 2.555 259 G HA2 -0.183 3.777 3.960 0.000 0.000 0.686 259 G HA3 -0.183 3.777 3.960 0.000 0.000 0.686 259 G C -1.282 173.615 174.900 -0.005 0.000 1.275 259 G CA -0.891 44.199 45.100 -0.016 0.000 0.871 259 G HN 0.550 nan 8.290 nan 0.000 0.603 260 K N 0.427 120.829 120.400 0.003 0.000 2.382 260 K HA 0.544 4.864 4.320 0.000 0.000 0.286 260 K C 0.371 176.988 176.600 0.028 0.000 1.062 260 K CA 0.607 56.904 56.287 0.016 0.000 1.000 260 K CB -0.070 32.441 32.500 0.018 0.000 0.954 260 K HN 1.412 nan 8.250 nan 0.000 0.470 261 A N 4.402 127.245 122.820 0.039 0.000 2.572 261 A HA 0.333 4.653 4.320 0.000 0.000 0.295 261 A C -2.095 175.553 177.584 0.107 0.000 1.072 261 A CA -0.734 51.343 52.037 0.065 0.000 0.691 261 A CB 0.839 19.863 19.000 0.039 0.000 1.291 261 A HN 0.707 nan 8.150 nan 0.000 0.404 262 Y N 1.321 121.621 120.300 -0.001 0.000 2.335 262 Y HA 0.690 5.240 4.550 0.000 0.000 0.339 262 Y C -0.580 175.323 175.900 0.005 0.000 0.987 262 Y CA -0.321 57.781 58.100 0.003 0.000 1.140 262 Y CB 0.799 39.261 38.460 0.004 0.000 1.173 262 Y HN 0.514 nan 8.280 nan 0.000 0.486 263 I N 6.210 126.649 120.570 -0.218 0.000 2.465 263 I HA 0.351 4.521 4.170 0.000 0.000 0.291 263 I C -1.060 174.939 176.117 -0.195 0.000 1.014 263 I CA -0.777 60.445 61.300 -0.129 0.000 1.093 263 I CB 2.011 39.955 38.000 -0.094 0.000 1.267 263 I HN 0.514 nan 8.210 nan 0.000 0.431 264 Q N 4.355 124.109 119.800 -0.076 0.000 2.340 264 Q HA 0.618 4.958 4.340 0.000 0.000 0.268 264 Q C -0.516 175.431 176.000 -0.089 0.000 1.031 264 Q CA -0.785 54.975 55.803 -0.071 0.000 0.804 264 Q CB 2.825 31.571 28.738 0.014 0.000 1.286 264 Q HN 0.767 nan 8.270 nan 0.000 0.448 265 T N -2.403 112.074 114.554 -0.128 0.000 2.831 265 T HA 0.382 4.732 4.350 0.000 0.000 0.287 265 T C 0.662 175.213 174.700 -0.249 0.000 1.070 265 T CA -0.891 61.079 62.100 -0.217 0.000 1.010 265 T CB 1.501 70.254 68.868 -0.193 0.000 1.264 265 T HN 0.663 nan 8.240 nan 0.000 0.532 266 R N -0.507 119.770 120.500 -0.372 0.000 2.185 266 R HA -0.172 4.168 4.340 0.000 0.000 0.247 266 R C 1.495 177.681 176.300 -0.190 0.000 1.159 266 R CA 1.806 57.711 56.100 -0.326 0.000 0.988 266 R CB -0.412 29.638 30.300 -0.415 0.000 0.871 266 R HN 0.670 nan 8.270 nan 0.000 0.458 267 H N -1.557 117.478 119.070 -0.058 0.000 2.553 267 H HA 0.304 4.860 4.556 0.000 0.000 0.265 267 H C 1.088 176.390 175.328 -0.043 0.000 0.964 267 H CA 0.836 56.859 56.048 -0.041 0.000 1.156 267 H CB 0.725 30.468 29.762 -0.032 0.000 1.411 267 H HN 0.471 nan 8.280 nan 0.000 0.558 268 G N -0.228 108.589 108.800 0.028 0.000 2.280 268 G HA2 -0.113 3.847 3.960 0.000 0.000 0.277 268 G HA3 -0.113 3.847 3.960 0.000 0.000 0.277 268 G C -1.324 173.544 174.900 -0.053 0.000 1.288 268 G CA -0.367 44.730 45.100 -0.005 0.000 1.075 268 G HN 0.105 nan 8.290 nan 0.000 0.480 269 V N 0.587 120.452 119.914 -0.083 0.000 2.539 269 V HA 0.790 4.910 4.120 0.000 0.000 0.292 269 V C 0.300 176.279 176.094 -0.191 0.000 1.045 269 V CA -0.067 62.111 62.300 -0.203 0.000 0.945 269 V CB 1.355 33.026 31.823 -0.254 0.000 0.993 269 V HN 0.931 nan 8.190 nan 0.000 0.464 270 I N 2.682 123.104 120.570 -0.247 0.000 2.994 270 I HA 0.530 4.700 4.170 0.000 0.000 0.306 270 I C -0.964 175.030 176.117 -0.205 0.000 1.195 270 I CA -0.181 61.019 61.300 -0.167 0.000 1.001 270 I CB 2.544 40.495 38.000 -0.082 0.000 1.244 270 I HN 0.673 nan 8.210 nan 0.000 0.437 271 E N 3.941 124.068 120.200 -0.120 0.000 2.199 271 E HA 0.426 4.776 4.350 0.000 0.000 0.265 271 E C -1.149 175.433 176.600 -0.030 0.000 0.882 271 E CA -0.762 55.594 56.400 -0.074 0.000 0.759 271 E CB 1.818 31.503 29.700 -0.024 0.000 1.148 271 E HN 0.597 nan 8.360 nan 0.000 0.412 272 S N 2.544 118.234 115.700 -0.016 0.000 2.610 272 S HA 0.406 4.876 4.470 0.000 0.000 0.273 272 S C -0.080 174.523 174.600 0.004 0.000 1.274 272 S CA -0.769 57.427 58.200 -0.007 0.000 1.023 272 S CB 1.480 64.675 63.200 -0.009 0.000 0.962 272 S HN 0.464 nan 8.310 nan 0.000 0.523 273 E N 0.063 120.265 120.200 0.003 0.000 2.293 273 E HA 0.559 4.909 4.350 0.000 0.000 0.270 273 E C 0.080 176.682 176.600 0.003 0.000 0.879 273 E CA -1.017 55.387 56.400 0.007 0.000 0.756 273 E CB 2.069 31.773 29.700 0.008 0.000 1.208 273 E HN 0.798 nan 8.360 nan 0.000 0.428 274 G N 0.000 108.802 108.800 0.003 0.000 5.446 274 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 274 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 274 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 274 G HN 0.000 nan 8.290 nan 0.000 0.925