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 3h36_1_A DATA FIRST_RESID 235 DATA SEQUENCE QVDADLQAEI VGKYNADLQK AVQIEEKKAS EIATEAVKEH VTAEYEERYA DATA SEQUENCE EHEEHDRIXR DVAEILEQXE HAEVRRLI 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 235 Q HA 0.000 nan 4.340 nan 0.000 0.000 235 Q C 0.000 175.975 176.000 -0.041 0.000 0.000 235 Q CA 0.000 55.784 55.803 -0.031 0.000 0.000 235 Q CB 0.000 28.720 28.738 -0.029 0.000 0.000 236 V N 1.116 121.004 119.914 -0.044 0.000 2.743 236 V HA 0.470 4.590 4.120 -0.000 0.000 0.301 236 V C -0.056 176.006 176.094 -0.054 0.000 1.057 236 V CA -0.501 61.764 62.300 -0.058 0.000 1.006 236 V CB 1.474 33.259 31.823 -0.063 0.000 1.024 236 V HN 0.488 nan 8.190 nan 0.000 0.473 237 D N 2.623 122.982 120.400 -0.069 0.000 2.450 237 D HA 0.166 4.806 4.640 -0.000 0.000 0.247 237 D C 1.131 177.404 176.300 -0.046 0.000 1.162 237 D CA 0.684 54.648 54.000 -0.060 0.000 0.879 237 D CB 1.910 42.660 40.800 -0.083 0.000 1.163 237 D HN 0.887 nan 8.370 nan 0.000 0.472 238 A N 4.722 127.525 122.820 -0.028 0.000 1.972 238 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 238 A C 1.722 179.301 177.584 -0.009 0.000 1.169 238 A CA 1.173 53.200 52.037 -0.017 0.000 0.635 238 A CB -0.022 18.972 19.000 -0.010 0.000 0.810 238 A HN 0.677 nan 8.150 nan 0.000 0.446 239 D N -0.461 119.935 120.400 -0.006 0.000 2.123 239 D HA -0.101 4.539 4.640 -0.000 0.000 0.200 239 D C 1.814 178.127 176.300 0.021 0.000 0.976 239 D CA 0.977 54.984 54.000 0.013 0.000 0.831 239 D CB -0.229 40.584 40.800 0.020 0.000 0.974 239 D HN 0.330 nan 8.370 nan 0.000 0.469 240 L N 1.385 122.602 121.223 -0.010 0.000 2.046 240 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 240 L C 2.420 179.264 176.870 -0.044 0.000 1.077 240 L CA 1.642 56.462 54.840 -0.033 0.000 0.747 240 L CB -0.769 41.221 42.059 -0.115 0.000 0.896 240 L HN -0.019 nan 8.230 nan 0.000 0.432 241 Q N -1.101 118.675 119.800 -0.040 0.000 2.050 241 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 241 Q C 2.128 178.131 176.000 0.005 0.000 0.980 241 Q CA 1.871 57.658 55.803 -0.027 0.000 0.840 241 Q CB -0.173 28.551 28.738 -0.024 0.000 0.898 241 Q HN 0.577 nan 8.270 nan 0.000 0.424 242 A N 0.708 123.536 122.820 0.013 0.000 1.933 242 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 242 A C 1.897 179.507 177.584 0.042 0.000 1.175 242 A CA 1.684 53.735 52.037 0.024 0.000 0.628 242 A CB -0.669 18.344 19.000 0.021 0.000 0.814 242 A HN 0.646 nan 8.150 nan 0.000 0.444 243 E N -0.270 119.970 120.200 0.067 0.000 2.047 243 E HA -0.137 4.212 4.350 -0.000 0.000 0.191 243 E C 1.870 178.555 176.600 0.142 0.000 0.987 243 E CA 1.244 57.712 56.400 0.114 0.000 0.799 243 E CB -0.191 29.620 29.700 0.185 0.000 0.752 243 E HN 0.659 nan 8.360 nan 0.000 0.449 244 I N 0.338 120.994 120.570 0.143 0.000 2.286 244 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 244 I C 2.371 178.598 176.117 0.183 0.000 1.104 244 I CA 0.445 61.879 61.300 0.224 0.000 1.397 244 I CB -0.086 37.957 38.000 0.071 0.000 1.072 244 I HN 0.050 nan 8.210 nan 0.000 0.417 245 V N 1.231 121.199 119.914 0.090 0.000 2.287 245 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 245 V C 2.613 178.732 176.094 0.042 0.000 1.053 245 V CA 2.310 64.650 62.300 0.066 0.000 1.027 245 V CB -1.506 30.338 31.823 0.036 0.000 0.646 245 V HN 0.587 nan 8.190 nan 0.000 0.447 246 G N -0.730 108.082 108.800 0.021 0.000 2.421 246 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.216 246 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.216 246 G C 1.666 176.521 174.900 -0.075 0.000 1.171 246 G CA 1.143 46.234 45.100 -0.015 0.000 0.775 246 G HN 0.504 nan 8.290 nan 0.000 0.543 247 K N -1.365 118.944 120.400 -0.153 0.000 2.314 247 K HA 0.133 4.452 4.320 -0.000 0.000 0.198 247 K C 1.201 177.444 176.600 -0.595 0.000 1.045 247 K CA 0.413 56.440 56.287 -0.433 0.000 0.988 247 K CB 0.109 32.199 32.500 -0.684 0.000 0.783 247 K HN 0.429 nan 8.250 nan 0.000 0.484 248 Y N -1.374 118.961 120.300 0.058 0.000 2.499 248 Y HA 0.194 4.744 4.550 -0.000 0.000 0.253 248 Y C 1.312 177.231 175.900 0.032 0.000 1.105 248 Y CA -0.454 57.678 58.100 0.053 0.000 1.240 248 Y CB -0.003 38.507 38.460 0.084 0.000 1.289 248 Y HN 0.040 nan 8.280 nan 0.000 0.534 249 N N 1.339 120.118 118.700 0.131 0.000 2.120 249 N HA -0.169 4.570 4.740 -0.000 0.000 0.188 249 N C 2.019 177.567 175.510 0.063 0.000 1.024 249 N CA 1.629 54.732 53.050 0.087 0.000 0.852 249 N CB -0.115 38.404 38.487 0.052 0.000 1.003 249 N HN 0.302 nan 8.380 nan 0.000 0.424 250 A N 0.181 123.028 122.820 0.044 0.000 1.902 250 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 250 A C 1.829 179.437 177.584 0.040 0.000 1.181 250 A CA 1.868 53.922 52.037 0.029 0.000 0.623 250 A CB -0.641 18.366 19.000 0.011 0.000 0.818 250 A HN 0.316 nan 8.150 nan 0.000 0.443 251 D N -0.584 119.856 120.400 0.067 0.000 2.097 251 D HA -0.102 4.538 4.640 -0.000 0.000 0.197 251 D C 1.824 178.163 176.300 0.064 0.000 0.984 251 D CA 1.075 55.118 54.000 0.072 0.000 0.826 251 D CB -0.400 40.473 40.800 0.121 0.000 0.973 251 D HN 0.316 nan 8.370 nan 0.000 0.460 252 L N 0.956 122.227 121.223 0.080 0.000 2.046 252 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 252 L C 2.134 179.026 176.870 0.036 0.000 1.077 252 L CA 1.639 56.512 54.840 0.056 0.000 0.747 252 L CB -0.453 41.644 42.059 0.062 0.000 0.896 252 L HN 0.010 nan 8.230 nan 0.000 0.432 253 Q N -0.775 119.046 119.800 0.035 0.000 2.061 253 Q HA -0.229 4.111 4.340 -0.000 0.000 0.204 253 Q C 2.114 178.124 176.000 0.015 0.000 0.984 253 Q CA 1.616 57.431 55.803 0.020 0.000 0.846 253 Q CB -0.171 28.577 28.738 0.016 0.000 0.902 253 Q HN 0.404 nan 8.270 nan 0.000 0.421 254 K N 0.464 120.875 120.400 0.018 0.000 2.057 254 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 254 K C 2.080 178.687 176.600 0.012 0.000 1.049 254 K CA 1.248 57.543 56.287 0.013 0.000 0.931 254 K CB -0.520 31.988 32.500 0.013 0.000 0.714 254 K HN 0.193 nan 8.250 nan 0.000 0.440 255 A N 1.234 124.064 122.820 0.016 0.000 1.883 255 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 255 A C 2.526 180.117 177.584 0.011 0.000 1.186 255 A CA 1.866 53.911 52.037 0.013 0.000 0.624 255 A CB -0.761 18.249 19.000 0.017 0.000 0.822 255 A HN 0.081 nan 8.150 nan 0.000 0.444 256 V N -0.192 119.728 119.914 0.011 0.000 2.515 256 V HA -0.270 3.850 4.120 -0.000 0.000 0.250 256 V C 2.467 178.564 176.094 0.004 0.000 1.058 256 V CA 2.111 64.416 62.300 0.007 0.000 1.064 256 V CB -0.822 31.005 31.823 0.007 0.000 0.675 256 V HN 0.647 nan 8.190 nan 0.000 0.461 257 Q N -0.605 119.198 119.800 0.004 0.000 2.369 257 Q HA 0.099 4.439 4.340 -0.000 0.000 0.206 257 Q C 0.625 176.626 176.000 0.002 0.000 0.963 257 Q CA 0.310 56.114 55.803 0.001 0.000 0.894 257 Q CB 0.031 28.770 28.738 0.001 0.000 0.965 257 Q HN 0.535 nan 8.270 nan 0.000 0.475 258 I N 1.953 122.525 120.570 0.003 0.000 2.662 258 I HA -0.129 4.040 4.170 -0.000 0.000 0.285 258 I C 1.220 177.338 176.117 0.002 0.000 1.161 258 I CA 0.392 61.694 61.300 0.003 0.000 1.415 258 I CB 0.591 38.593 38.000 0.004 0.000 1.385 258 I HN 0.215 nan 8.210 nan 0.000 0.552 259 E N 3.893 124.094 120.200 0.001 0.000 2.158 259 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 259 E C 0.697 177.298 176.600 0.002 0.000 0.982 259 E CA 0.440 56.841 56.400 0.001 0.000 0.823 259 E CB 0.154 29.854 29.700 0.000 0.000 0.766 259 E HN 0.506 nan 8.360 nan 0.000 0.468 260 E N 1.942 122.144 120.200 0.002 0.000 2.292 260 E HA -0.046 4.303 4.350 -0.000 0.000 0.265 260 E C 0.248 176.849 176.600 0.003 0.000 1.093 260 E CA 0.248 56.649 56.400 0.002 0.000 0.922 260 E CB 0.635 30.336 29.700 0.002 0.000 1.001 260 E HN 0.073 nan 8.360 nan 0.000 0.444 261 K N 3.335 123.737 120.400 0.003 0.000 2.148 261 K HA -0.106 4.214 4.320 -0.000 0.000 0.204 261 K C 1.696 178.299 176.600 0.004 0.000 1.050 261 K CA 1.034 57.323 56.287 0.004 0.000 0.942 261 K CB 0.248 32.751 32.500 0.004 0.000 0.724 261 K HN 0.346 nan 8.250 nan 0.000 0.446 262 K N 0.536 120.938 120.400 0.004 0.000 2.025 262 K HA -0.080 4.239 4.320 -0.000 0.000 0.207 262 K C 2.264 178.867 176.600 0.005 0.000 1.049 262 K CA 1.284 57.574 56.287 0.004 0.000 0.933 262 K CB -0.154 32.349 32.500 0.004 0.000 0.714 262 K HN 0.084 nan 8.250 nan 0.000 0.438 263 A N 1.045 123.868 122.820 0.004 0.000 1.933 263 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 263 A C 2.253 179.840 177.584 0.005 0.000 1.175 263 A CA 1.976 54.016 52.037 0.005 0.000 0.628 263 A CB -0.683 18.319 19.000 0.004 0.000 0.814 263 A HN 0.269 nan 8.150 nan 0.000 0.444 264 S N -0.672 115.031 115.700 0.005 0.000 2.368 264 S HA -0.215 4.255 4.470 -0.000 0.000 0.225 264 S C 2.051 176.656 174.600 0.007 0.000 1.030 264 S CA 1.893 60.097 58.200 0.006 0.000 0.999 264 S CB -0.301 62.902 63.200 0.006 0.000 0.844 264 S HN 0.621 nan 8.310 nan 0.000 0.459 265 E N 1.023 121.227 120.200 0.007 0.000 2.051 265 E HA -0.067 4.283 4.350 -0.000 0.000 0.192 265 E C 1.833 178.437 176.600 0.007 0.000 0.991 265 E CA 1.562 57.966 56.400 0.007 0.000 0.799 265 E CB -0.478 29.226 29.700 0.007 0.000 0.748 265 E HN 0.663 nan 8.360 nan 0.000 0.449 266 I N 0.279 120.853 120.570 0.007 0.000 2.226 266 I HA -0.292 3.877 4.170 -0.000 0.000 0.245 266 I C 2.349 178.471 176.117 0.008 0.000 1.100 266 I CA 1.179 62.483 61.300 0.007 0.000 1.374 266 I CB -0.368 37.636 38.000 0.006 0.000 1.057 266 I HN 0.203 nan 8.210 nan 0.000 0.413 267 A N 0.095 122.919 122.820 0.008 0.000 1.898 267 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 267 A C 2.383 179.973 177.584 0.010 0.000 1.181 267 A CA 2.327 54.368 52.037 0.008 0.000 0.620 267 A CB -1.034 17.971 19.000 0.008 0.000 0.819 267 A HN 0.372 nan 8.150 nan 0.000 0.442 268 T N -0.044 114.516 114.554 0.010 0.000 2.777 268 T HA -0.093 4.256 4.350 -0.000 0.000 0.266 268 T C 1.814 176.519 174.700 0.009 0.000 1.040 268 T CA 1.432 63.539 62.100 0.011 0.000 1.141 268 T CB -0.205 68.671 68.868 0.012 0.000 0.868 268 T HN 0.432 nan 8.240 nan 0.000 0.444 269 E N 1.346 121.551 120.200 0.008 0.000 2.110 269 E HA -0.006 4.344 4.350 -0.000 0.000 0.193 269 E C 2.517 179.123 176.600 0.010 0.000 0.988 269 E CA 1.052 57.456 56.400 0.007 0.000 0.804 269 E CB -0.540 29.165 29.700 0.007 0.000 0.745 269 E HN 0.511 nan 8.360 nan 0.000 0.458 270 A N 0.955 123.783 122.820 0.012 0.000 1.902 270 A HA -0.133 4.186 4.320 -0.000 0.000 0.217 270 A C 2.615 180.214 177.584 0.025 0.000 1.181 270 A CA 1.428 53.477 52.037 0.019 0.000 0.623 270 A CB -0.629 18.379 19.000 0.014 0.000 0.818 270 A HN 0.138 nan 8.150 nan 0.000 0.443 271 V N 0.252 120.173 119.914 0.012 0.000 2.295 271 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 271 V C 2.449 178.532 176.094 -0.019 0.000 1.049 271 V CA 2.378 64.678 62.300 0.000 0.000 1.024 271 V CB -0.718 31.111 31.823 0.011 0.000 0.648 271 V HN 0.548 nan 8.190 nan 0.000 0.447 272 K N -0.070 120.320 120.400 -0.016 0.000 2.057 272 K HA -0.257 4.062 4.320 -0.000 0.000 0.207 272 K C 2.231 178.815 176.600 -0.027 0.000 1.049 272 K CA 1.883 58.152 56.287 -0.031 0.000 0.931 272 K CB -0.208 32.281 32.500 -0.019 0.000 0.714 272 K HN 0.594 nan 8.250 nan 0.000 0.440 273 E N 0.446 120.646 120.200 -0.000 0.000 2.077 273 E HA -0.263 4.086 4.350 -0.000 0.000 0.193 273 E C 2.042 178.646 176.600 0.007 0.000 0.989 273 E CA 1.309 57.713 56.400 0.006 0.000 0.800 273 E CB -0.054 29.657 29.700 0.020 0.000 0.746 273 E HN 0.385 nan 8.360 nan 0.000 0.452 274 H N -0.207 118.823 119.070 -0.067 0.000 2.321 274 H HA -0.100 4.456 4.556 -0.001 0.000 0.300 274 H C 1.915 177.173 175.328 -0.116 0.000 1.087 274 H CA 2.246 58.246 56.048 -0.079 0.000 1.319 274 H CB -0.227 29.480 29.762 -0.092 0.000 1.379 274 H HN 0.061 nan 8.280 nan 0.000 0.501 275 V N 0.127 119.916 119.914 -0.209 0.000 2.295 275 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 275 V C 2.438 178.506 176.094 -0.042 0.000 1.049 275 V CA 2.229 64.376 62.300 -0.255 0.000 1.024 275 V CB -0.878 30.752 31.823 -0.323 0.000 0.648 275 V HN 0.586 nan 8.190 nan 0.000 0.447 276 T N 0.546 115.069 114.554 -0.051 0.000 2.720 276 T HA -0.183 4.167 4.350 -0.000 0.000 0.268 276 T C 2.059 176.771 174.700 0.020 0.000 1.037 276 T CA 1.717 63.818 62.100 0.001 0.000 1.144 276 T CB -0.454 68.404 68.868 -0.016 0.000 0.864 276 T HN 0.577 nan 8.240 nan 0.000 0.444 277 A N 1.237 124.029 122.820 -0.048 0.000 1.930 277 A HA -0.117 4.202 4.320 -0.000 0.000 0.217 277 A C 2.233 179.760 177.584 -0.095 0.000 1.175 277 A CA 1.807 53.809 52.037 -0.059 0.000 0.627 277 A CB -0.590 18.366 19.000 -0.074 0.000 0.815 277 A HN 0.622 nan 8.150 nan 0.000 0.443 278 E N -1.222 118.862 120.200 -0.193 0.000 2.038 278 E HA -0.242 4.107 4.350 -0.000 0.000 0.195 278 E C 1.778 178.242 176.600 -0.226 0.000 1.000 278 E CA 1.642 57.897 56.400 -0.243 0.000 0.803 278 E CB -0.292 29.223 29.700 -0.309 0.000 0.750 278 E HN 0.720 nan 8.360 nan 0.000 0.448 279 Y N 0.524 120.803 120.300 -0.034 0.000 2.242 279 Y HA -0.142 4.408 4.550 -0.001 0.000 0.291 279 Y C 2.420 178.388 175.900 0.113 0.000 1.137 279 Y CA 1.475 59.626 58.100 0.085 0.000 1.181 279 Y CB -0.231 38.291 38.460 0.104 0.000 0.989 279 Y HN 0.169 nan 8.280 nan 0.000 0.527 280 E N 0.934 121.241 120.200 0.178 0.000 2.058 280 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 280 E C 2.060 178.730 176.600 0.117 0.000 0.997 280 E CA 1.832 58.340 56.400 0.180 0.000 0.801 280 E CB -0.229 29.553 29.700 0.137 0.000 0.746 280 E HN 0.549 nan 8.360 nan 0.000 0.450 281 E N -0.022 120.186 120.200 0.013 0.000 2.051 281 E HA -0.252 4.098 4.350 -0.000 0.000 0.192 281 E C 2.326 178.868 176.600 -0.096 0.000 0.991 281 E CA 1.196 57.572 56.400 -0.040 0.000 0.799 281 E CB -0.193 29.462 29.700 -0.075 0.000 0.748 281 E HN 0.185 nan 8.360 nan 0.000 0.449 282 R N -1.011 119.360 120.500 -0.216 0.000 2.092 282 R HA -0.132 4.208 4.340 -0.000 0.000 0.231 282 R C 0.793 176.796 176.300 -0.496 0.000 1.119 282 R CA 1.454 57.274 56.100 -0.466 0.000 0.970 282 R CB -0.007 29.823 30.300 -0.783 0.000 0.864 282 R HN 0.269 nan 8.270 nan 0.000 0.440 283 Y N -0.845 119.502 120.300 0.078 0.000 2.681 283 Y HA 0.390 4.939 4.550 -0.001 0.000 0.267 283 Y C 1.354 177.425 175.900 0.285 0.000 1.166 283 Y CA -0.178 58.020 58.100 0.163 0.000 1.209 283 Y CB 0.520 39.032 38.460 0.087 0.000 1.161 283 Y HN 0.132 nan 8.280 nan 0.000 0.534 284 A N 0.328 123.310 122.820 0.271 0.000 1.940 284 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 284 A C 1.813 179.425 177.584 0.046 0.000 1.176 284 A CA 1.934 54.060 52.037 0.148 0.000 0.631 284 A CB -0.184 18.842 19.000 0.044 0.000 0.814 284 A HN 0.508 nan 8.150 nan 0.000 0.446 285 E N -1.390 118.874 120.200 0.106 0.000 2.481 285 E HA 0.044 4.394 4.350 -0.000 0.000 0.198 285 E C 0.068 176.752 176.600 0.140 0.000 1.027 285 E CA -0.403 56.039 56.400 0.070 0.000 0.900 285 E CB 0.039 29.759 29.700 0.033 0.000 0.993 285 E HN 0.666 nan 8.360 nan 0.000 0.482 286 H N 1.112 120.279 119.070 0.162 0.000 2.790 286 H HA 0.026 4.582 4.556 -0.000 0.000 0.358 286 H C 1.327 176.738 175.328 0.137 0.000 1.103 286 H CA 1.250 57.405 56.048 0.178 0.000 1.426 286 H CB 1.000 30.939 29.762 0.295 0.000 1.424 286 H HN 0.249 nan 8.280 nan 0.000 0.599 287 E N 3.550 123.817 120.200 0.112 0.000 2.150 287 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 287 E C 1.343 178.089 176.600 0.243 0.000 0.985 287 E CA 1.514 57.993 56.400 0.132 0.000 0.814 287 E CB -0.255 29.455 29.700 0.016 0.000 0.752 287 E HN 0.833 nan 8.360 nan 0.000 0.466 288 E N -0.600 119.871 120.200 0.451 0.000 2.394 288 E HA 0.050 4.399 4.350 -0.000 0.000 0.191 288 E C 1.382 178.033 176.600 0.086 0.000 1.044 288 E CA -0.152 56.364 56.400 0.193 0.000 0.939 288 E CB -0.057 29.702 29.700 0.098 0.000 1.089 288 E HN 0.646 nan 8.360 nan 0.000 0.456 289 H N 2.223 121.352 119.070 0.099 0.000 2.289 289 H HA -0.198 4.358 4.556 -0.000 0.000 0.294 289 H C 0.895 176.232 175.328 0.015 0.000 1.095 289 H CA 2.070 58.155 56.048 0.062 0.000 1.256 289 H CB 0.446 30.277 29.762 0.115 0.000 1.359 289 H HN 0.189 nan 8.280 nan 0.000 0.487 290 D N 0.349 120.810 120.400 0.102 0.000 2.117 290 D HA -0.129 4.510 4.640 -0.000 0.000 0.197 290 D C 2.493 178.742 176.300 -0.085 0.000 0.987 290 D CA 0.554 54.564 54.000 0.018 0.000 0.829 290 D CB -0.302 40.556 40.800 0.097 0.000 0.961 290 D HN 0.264 nan 8.370 nan 0.000 0.460 291 R N 0.826 121.287 120.500 -0.066 0.000 2.073 291 R HA -0.042 4.298 4.340 -0.000 0.000 0.234 291 R C 1.251 177.461 176.300 -0.150 0.000 1.134 291 R CA 0.302 56.349 56.100 -0.088 0.000 0.952 291 R CB -0.659 29.602 30.300 -0.064 0.000 0.850 291 R HN 0.205 nan 8.270 nan 0.000 0.433 295 D N 1.312 121.635 120.400 -0.128 0.000 2.117 295 D HA -0.075 4.564 4.640 -0.000 0.000 0.197 295 D C 1.810 178.016 176.300 -0.156 0.000 0.987 295 D CA 1.340 55.260 54.000 -0.133 0.000 0.829 295 D CB 0.045 40.753 40.800 -0.153 0.000 0.961 295 D HN -0.026 nan 8.370 nan 0.000 0.460 296 V N 1.265 121.059 119.914 -0.200 0.000 2.287 296 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 296 V C 2.491 178.494 176.094 -0.151 0.000 1.053 296 V CA 1.880 64.037 62.300 -0.238 0.000 1.027 296 V CB -0.837 30.819 31.823 -0.279 0.000 0.646 296 V HN 0.199 nan 8.190 nan 0.000 0.447 297 A N -0.299 122.453 122.820 -0.114 0.000 1.908 297 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 297 A C 2.180 179.724 177.584 -0.068 0.000 1.181 297 A CA 2.166 54.156 52.037 -0.078 0.000 0.627 297 A CB -0.539 18.423 19.000 -0.063 0.000 0.818 297 A HN 0.564 nan 8.150 nan 0.000 0.445 298 E N 0.132 120.288 120.200 -0.073 0.000 2.038 298 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 298 E C 1.735 178.303 176.600 -0.053 0.000 1.000 298 E CA 1.613 57.976 56.400 -0.061 0.000 0.803 298 E CB -0.373 29.288 29.700 -0.065 0.000 0.750 298 E HN 0.633 nan 8.360 nan 0.000 0.448 299 I N 0.108 120.637 120.570 -0.068 0.000 2.163 299 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 299 I C 2.306 178.403 176.117 -0.034 0.000 1.085 299 I CA 0.999 62.266 61.300 -0.055 0.000 1.347 299 I CB -0.267 37.683 38.000 -0.084 0.000 1.044 299 I HN 0.164 nan 8.210 nan 0.000 0.408 300 L N 0.030 121.224 121.223 -0.047 0.000 2.046 300 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 300 L C 2.667 179.534 176.870 -0.006 0.000 1.077 300 L CA 1.180 56.004 54.840 -0.027 0.000 0.747 300 L CB -0.610 41.423 42.059 -0.044 0.000 0.896 300 L HN 0.234 nan 8.230 nan 0.000 0.432 301 E N -0.280 119.913 120.200 -0.012 0.000 2.106 301 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 301 E C 1.183 177.802 176.600 0.032 0.000 0.984 301 E CA 0.589 56.991 56.400 0.002 0.000 0.806 301 E CB -0.137 29.551 29.700 -0.020 0.000 0.750 301 E HN 0.434 nan 8.360 nan 0.000 0.458 305 H N 0.887 119.955 119.070 -0.003 0.000 2.353 305 H HA 0.004 4.560 4.556 -0.000 0.000 0.300 305 H C 1.727 177.054 175.328 -0.002 0.000 1.090 305 H CA 1.963 58.009 56.048 -0.003 0.000 1.327 305 H CB 0.232 29.990 29.762 -0.006 0.000 1.383 305 H HN 0.288 nan 8.280 nan 0.000 0.508 306 A N 0.740 123.536 122.820 -0.039 0.000 1.902 306 A HA -0.200 4.119 4.320 -0.000 0.000 0.217 306 A C 2.319 179.847 177.584 -0.094 0.000 1.181 306 A CA 1.896 53.879 52.037 -0.090 0.000 0.623 306 A CB -0.438 18.558 19.000 -0.008 0.000 0.818 306 A HN 0.503 nan 8.150 nan 0.000 0.443 307 E N -0.273 119.897 120.200 -0.050 0.000 2.107 307 E HA -0.067 4.283 4.350 -0.000 0.000 0.191 307 E C 1.826 178.393 176.600 -0.054 0.000 0.982 307 E CA 1.244 57.620 56.400 -0.038 0.000 0.809 307 E CB -0.344 29.350 29.700 -0.010 0.000 0.756 307 E HN 0.222 nan 8.360 nan 0.000 0.459 308 V N 1.010 120.886 119.914 -0.064 0.000 2.332 308 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 308 V C 2.620 178.656 176.094 -0.098 0.000 1.055 308 V CA 2.187 64.449 62.300 -0.062 0.000 1.038 308 V CB -0.552 31.247 31.823 -0.041 0.000 0.651 308 V HN 0.287 nan 8.190 nan 0.000 0.450 309 R N -0.030 120.360 120.500 -0.184 0.000 2.073 309 R HA -0.195 4.145 4.340 -0.000 0.000 0.234 309 R C 2.582 178.818 176.300 -0.105 0.000 1.134 309 R CA 1.984 57.972 56.100 -0.186 0.000 0.952 309 R CB -0.325 29.785 30.300 -0.316 0.000 0.850 309 R HN 0.404 nan 8.270 nan 0.000 0.433 310 R N 0.903 121.348 120.500 -0.091 0.000 2.096 310 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 310 R C 2.341 178.617 176.300 -0.040 0.000 1.127 310 R CA 1.750 57.817 56.100 -0.056 0.000 0.968 310 R CB -0.294 29.980 30.300 -0.044 0.000 0.861 310 R HN 0.291 nan 8.270 nan 0.000 0.440 311 L N -0.459 120.741 121.223 -0.038 0.000 2.072 311 L HA 0.152 4.492 4.340 -0.000 0.000 0.205 311 L C 1.214 178.069 176.870 -0.025 0.000 1.079 311 L CA 1.173 55.998 54.840 -0.026 0.000 0.752 311 L CB -0.625 41.422 42.059 -0.020 0.000 0.906 311 L HN -0.034 nan 8.230 nan 0.000 0.436 312 I N 0.000 120.551 120.570 -0.032 0.000 2.984 312 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 312 I CA 0.000 61.284 61.300 -0.027 0.000 1.566 312 I CB 0.000 37.983 38.000 -0.028 0.000 1.214 312 I HN 0.000 nan 8.210 nan 0.000 0.494