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 1i51_1_D DATA FIRST_RESID 212 DATA SEQUENCE KIPVEADFLF AYSTVPGYYS WRSPGRGSWF VQALCSILEE HGKDLEIMQI DATA SEQUENCE LTRVNDRVAR HFESQSDDPH FHEKKQIPCV VSMLTKELYF SQ 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 212 K HA 0.000 nan 4.320 nan 0.000 0.191 212 K C 0.000 176.607 176.600 0.012 0.000 0.988 212 K CA 0.000 56.293 56.287 0.010 0.000 0.838 212 K CB 0.000 32.507 32.500 0.011 0.000 1.064 213 I N -1.029 119.550 120.570 0.016 0.000 3.102 213 I HA 0.604 4.774 4.170 0.000 0.000 0.310 213 I C -2.607 173.528 176.117 0.030 0.000 1.246 213 I CA -2.384 58.928 61.300 0.020 0.000 0.979 213 I CB 1.591 39.600 38.000 0.015 0.000 1.267 213 I HN 0.383 nan 8.210 nan 0.000 0.451 214 P HA 0.177 nan 4.420 nan 0.000 0.271 214 P C 0.975 178.319 177.300 0.075 0.000 1.216 214 P CA -0.631 62.502 63.100 0.054 0.000 0.776 214 P CB 1.178 32.913 31.700 0.059 0.000 0.881 215 V N -0.021 119.943 119.914 0.083 0.000 2.626 215 V HA -0.130 3.990 4.120 0.000 0.000 0.252 215 V C 1.172 177.388 176.094 0.204 0.000 1.067 215 V CA 1.429 63.799 62.300 0.116 0.000 1.081 215 V CB -0.870 31.011 31.823 0.097 0.000 0.686 215 V HN 0.423 nan 8.190 nan 0.000 0.468 216 E N 1.289 121.598 120.200 0.182 0.000 2.476 216 E HA 0.400 4.750 4.350 0.000 0.000 0.191 216 E C 0.917 177.712 176.600 0.325 0.000 1.064 216 E CA 0.614 57.162 56.400 0.247 0.000 0.866 216 E CB 0.327 30.102 29.700 0.124 0.000 0.952 216 E HN 0.785 nan 8.360 nan 0.000 0.492 217 A N 1.170 124.127 122.820 0.229 0.000 2.279 217 A HA 0.301 4.621 4.320 0.000 0.000 0.303 217 A C 0.251 177.887 177.584 0.086 0.000 1.108 217 A CA -0.307 51.823 52.037 0.155 0.000 0.830 217 A CB 0.474 19.518 19.000 0.074 0.000 1.106 217 A HN 0.201 nan 8.150 nan 0.000 0.493 218 D N -1.576 118.841 120.400 0.030 0.000 3.017 218 D HA -0.144 4.497 4.640 0.000 0.000 0.220 218 D C -0.862 175.303 176.300 -0.224 0.000 1.141 218 D CA 1.235 55.174 54.000 -0.102 0.000 0.848 218 D CB -1.508 39.191 40.800 -0.169 0.000 1.102 218 D HN 0.359 nan 8.370 nan 0.000 0.427 219 F N 0.166 120.093 119.950 -0.038 0.000 2.507 219 F HA 0.679 5.206 4.527 0.000 0.000 0.327 219 F C 0.430 176.129 175.800 -0.168 0.000 1.068 219 F CA -0.837 57.084 58.000 -0.133 0.000 0.965 219 F CB 1.703 40.678 39.000 -0.042 0.000 1.192 219 F HN -0.082 nan 8.300 nan 0.000 0.476 220 L N 3.124 124.252 121.223 -0.158 0.000 2.516 220 L HA 0.567 4.907 4.340 0.000 0.000 0.267 220 L C -2.027 174.606 176.870 -0.396 0.000 0.957 220 L CA -0.263 54.493 54.840 -0.140 0.000 0.860 220 L CB 1.015 43.036 42.059 -0.063 0.000 1.265 220 L HN 0.420 nan 8.230 nan 0.000 0.403 221 F N 4.409 124.367 119.950 0.012 0.000 2.402 221 F HA 0.691 5.218 4.527 0.000 0.000 0.355 221 F C 0.540 176.246 175.800 -0.156 0.000 1.123 221 F CA -0.539 57.358 58.000 -0.170 0.000 1.021 221 F CB 2.015 40.836 39.000 -0.299 0.000 1.160 221 F HN 0.531 nan 8.300 nan 0.000 0.451 222 A N 4.543 127.338 122.820 -0.043 0.000 2.412 222 A HA 0.572 4.892 4.320 0.000 0.000 0.334 222 A C -1.309 176.199 177.584 -0.127 0.000 1.419 222 A CA -0.436 51.634 52.037 0.055 0.000 0.930 222 A CB -0.474 18.656 19.000 0.217 0.000 1.149 222 A HN 0.663 nan 8.150 nan 0.000 0.515 223 Y N 1.290 121.525 120.300 -0.109 0.000 2.299 223 Y HA 0.217 4.767 4.550 0.000 0.000 0.326 223 Y C 1.890 177.366 175.900 -0.708 0.000 1.164 223 Y CA 0.624 58.553 58.100 -0.286 0.000 1.234 223 Y CB 1.467 39.837 38.460 -0.150 0.000 1.219 223 Y HN 0.779 nan 8.280 nan 0.000 0.497 224 S N -0.465 114.787 115.700 -0.748 0.000 2.453 224 S HA -0.022 4.448 4.470 0.000 0.000 0.231 224 S C 0.726 175.117 174.600 -0.349 0.000 1.005 224 S CA 0.953 58.534 58.200 -1.032 0.000 0.949 224 S CB -0.068 62.795 63.200 -0.563 0.000 0.774 224 S HN 0.701 nan 8.310 nan 0.000 0.510 225 T N -0.234 114.213 114.554 -0.177 0.000 2.812 225 T HA 0.562 4.912 4.350 0.000 0.000 0.294 225 T C -0.986 173.677 174.700 -0.060 0.000 1.159 225 T CA -0.597 61.461 62.100 -0.071 0.000 1.008 225 T CB 1.636 70.489 68.868 -0.026 0.000 1.289 225 T HN -0.001 nan 8.240 nan 0.000 0.514 226 V N 3.219 123.112 119.914 -0.035 0.000 2.953 226 V HA 0.398 4.518 4.120 0.000 0.000 0.304 226 V C -1.989 174.127 176.094 0.037 0.000 1.073 226 V CA -1.719 60.564 62.300 -0.029 0.000 1.064 226 V CB 1.236 33.024 31.823 -0.057 0.000 1.047 226 V HN 0.810 nan 8.190 nan 0.000 0.478 227 P HA 0.191 nan 4.420 nan 0.000 0.261 227 P C 0.713 178.044 177.300 0.052 0.000 1.183 227 P CA 1.497 64.560 63.100 -0.060 0.000 0.761 227 P CB 0.265 31.904 31.700 -0.101 0.000 0.785 228 G N 1.168 109.953 108.800 -0.025 0.000 2.217 228 G HA2 -0.247 3.713 3.960 0.000 0.000 0.246 228 G HA3 -0.247 3.713 3.960 0.000 0.000 0.246 228 G C -0.181 174.592 174.900 -0.212 0.000 0.990 228 G CA -0.398 44.633 45.100 -0.116 0.000 0.627 228 G HN 0.437 nan 8.290 nan 0.000 0.522 229 Y N -0.671 119.615 120.300 -0.023 0.000 2.519 229 Y HA 0.681 5.231 4.550 0.000 0.000 0.324 229 Y C 0.657 176.564 175.900 0.012 0.000 1.214 229 Y CA -1.135 56.979 58.100 0.024 0.000 1.260 229 Y CB 0.678 39.169 38.460 0.053 0.000 1.311 229 Y HN 0.203 nan 8.280 nan 0.000 0.505 230 Y N 0.261 120.597 120.300 0.061 0.000 2.298 230 Y HA 0.366 4.916 4.550 0.000 0.000 0.329 230 Y C 0.069 175.872 175.900 -0.162 0.000 1.293 230 Y CA 0.007 58.017 58.100 -0.151 0.000 1.388 230 Y CB 0.973 39.252 38.460 -0.301 0.000 1.309 230 Y HN 0.461 nan 8.280 nan 0.000 0.544 231 S N 4.335 119.522 115.700 -0.855 0.000 2.659 231 S HA 0.343 4.813 4.470 0.000 0.000 0.312 231 S C -1.610 172.515 174.600 -0.791 0.000 1.114 231 S CA -0.700 57.166 58.200 -0.556 0.000 1.063 231 S CB 0.021 62.995 63.200 -0.376 0.000 0.996 231 S HN 0.616 nan 8.310 nan 0.000 0.478 232 W N 4.189 125.111 121.300 -0.630 0.000 2.170 232 W HA 0.556 5.216 4.660 0.000 0.000 0.336 232 W C 0.996 177.051 176.519 -0.773 0.000 1.283 232 W CA -0.289 56.545 57.345 -0.852 0.000 1.224 232 W CB 0.502 28.915 29.460 -1.745 0.000 1.132 232 W HN 0.723 nan 8.180 nan 0.000 0.571 233 R N 0.997 121.342 120.500 -0.258 0.000 2.680 233 R HA 0.617 4.957 4.340 0.000 0.000 0.269 233 R C -1.472 174.882 176.300 0.089 0.000 1.026 233 R CA -0.872 55.174 56.100 -0.090 0.000 0.889 233 R CB 1.808 32.061 30.300 -0.078 0.000 1.241 233 R HN 0.375 nan 8.270 nan 0.000 0.463 234 S N 2.404 118.213 115.700 0.182 0.000 2.449 234 S HA 0.423 4.893 4.470 0.000 0.000 0.310 234 S C -1.692 172.997 174.600 0.149 0.000 1.096 234 S CA -1.761 56.575 58.200 0.226 0.000 1.095 234 S CB 1.653 65.043 63.200 0.316 0.000 1.007 234 S HN 0.645 nan 8.310 nan 0.000 0.474 235 P HA 0.030 nan 4.420 nan 0.000 0.225 235 P C 1.285 178.638 177.300 0.088 0.000 1.148 235 P CA 1.066 64.219 63.100 0.088 0.000 0.779 235 P CB -0.191 31.556 31.700 0.077 0.000 0.780 236 G N 0.963 109.829 108.800 0.109 0.000 2.508 236 G HA2 -0.119 3.841 3.960 0.000 0.000 0.212 236 G HA3 -0.119 3.841 3.960 0.000 0.000 0.212 236 G C 1.383 176.344 174.900 0.102 0.000 1.206 236 G CA 0.132 45.291 45.100 0.097 0.000 0.822 236 G HN 0.199 nan 8.290 nan 0.000 0.550 237 R N 0.144 120.726 120.500 0.137 0.000 2.393 237 R HA 0.468 4.809 4.340 0.000 0.000 0.244 237 R C 1.007 177.397 176.300 0.150 0.000 0.920 237 R CA 0.373 56.556 56.100 0.140 0.000 1.076 237 R CB 0.223 30.623 30.300 0.167 0.000 1.119 237 R HN 0.612 nan 8.270 nan 0.000 0.524 238 G N 0.178 109.063 108.800 0.141 0.000 2.698 238 G HA2 -0.264 3.696 3.960 0.000 0.000 0.225 238 G HA3 -0.264 3.696 3.960 0.000 0.000 0.225 238 G C -0.332 174.663 174.900 0.159 0.000 1.345 238 G CA -0.459 44.712 45.100 0.119 0.000 0.871 238 G HN 0.339 nan 8.290 nan 0.000 0.540 239 S N -0.490 115.277 115.700 0.111 0.000 2.593 239 S HA 0.421 4.892 4.470 0.000 0.000 0.269 239 S C 1.166 175.887 174.600 0.201 0.000 1.334 239 S CA 0.607 58.865 58.200 0.096 0.000 1.015 239 S CB 0.928 64.152 63.200 0.041 0.000 0.912 239 S HN 0.816 nan 8.310 nan 0.000 0.541 240 W N 0.834 122.087 121.300 -0.079 0.000 2.354 240 W HA -0.033 4.627 4.660 0.000 0.000 0.315 240 W C 2.108 178.419 176.519 -0.347 0.000 1.206 240 W CA -0.052 57.000 57.345 -0.488 0.000 1.290 240 W CB -1.659 27.332 29.460 -0.782 0.000 1.152 240 W HN 0.882 nan 8.180 nan 0.000 0.489 241 F N 0.948 120.890 119.950 -0.013 0.000 2.120 241 F HA -0.240 4.287 4.527 0.000 0.000 0.300 241 F C 2.089 177.891 175.800 0.003 0.000 1.095 241 F CA 1.923 59.915 58.000 -0.014 0.000 1.249 241 F CB -0.787 38.218 39.000 0.008 0.000 0.995 241 F HN -0.298 nan 8.300 nan 0.000 0.480 242 V N 0.291 120.150 119.914 -0.092 0.000 2.379 242 V HA -0.261 3.860 4.120 0.000 0.000 0.245 242 V C 2.342 178.368 176.094 -0.113 0.000 1.044 242 V CA 1.962 64.154 62.300 -0.180 0.000 1.036 242 V CB -0.802 31.008 31.823 -0.022 0.000 0.664 242 V HN 0.363 nan 8.190 nan 0.000 0.453 243 Q N 0.051 119.853 119.800 0.003 0.000 2.030 243 Q HA -0.226 4.115 4.340 0.000 0.000 0.204 243 Q C 2.466 178.494 176.000 0.047 0.000 0.986 243 Q CA 2.041 57.890 55.803 0.077 0.000 0.843 243 Q CB -0.421 28.454 28.738 0.228 0.000 0.904 243 Q HN 0.665 nan 8.270 nan 0.000 0.420 244 A N 0.891 123.729 122.820 0.031 0.000 1.877 244 A HA -0.183 4.137 4.320 0.000 0.000 0.216 244 A C 2.075 179.605 177.584 -0.090 0.000 1.186 244 A CA 1.279 53.328 52.037 0.019 0.000 0.620 244 A CB -0.789 18.232 19.000 0.035 0.000 0.822 244 A HN 0.365 nan 8.150 nan 0.000 0.443 245 L N -0.022 121.047 121.223 -0.258 0.000 2.043 245 L HA -0.231 4.109 4.340 0.000 0.000 0.212 245 L C 2.430 179.204 176.870 -0.160 0.000 1.075 245 L CA 2.361 57.019 54.840 -0.305 0.000 0.752 245 L CB -0.854 40.838 42.059 -0.612 0.000 0.891 245 L HN 0.486 nan 8.230 nan 0.000 0.432 246 C N -0.849 118.373 119.300 -0.130 0.000 2.476 246 C HA -0.102 4.359 4.460 0.000 0.000 0.278 246 C C 3.128 178.091 174.990 -0.044 0.000 1.274 246 C CA 0.976 59.947 59.018 -0.078 0.000 1.713 246 C CB -1.182 26.523 27.740 -0.059 0.000 2.039 246 C HN 0.805 nan 8.230 nan 0.000 0.484 247 S N 1.588 117.274 115.700 -0.024 0.000 2.370 247 S HA -0.124 4.346 4.470 0.000 0.000 0.226 247 S C 1.637 176.233 174.600 -0.008 0.000 1.033 247 S CA 1.564 59.757 58.200 -0.012 0.000 1.011 247 S CB -0.588 62.616 63.200 0.006 0.000 0.852 247 S HN 0.475 nan 8.310 nan 0.000 0.457 248 I N 0.967 121.545 120.570 0.014 0.000 2.315 248 I HA 0.004 4.174 4.170 0.000 0.000 0.248 248 I C 2.339 178.501 176.117 0.076 0.000 1.117 248 I CA 0.753 62.104 61.300 0.084 0.000 1.404 248 I CB -1.289 36.758 38.000 0.077 0.000 1.071 248 I HN 0.301 nan 8.210 nan 0.000 0.419 249 L N 0.846 122.078 121.223 0.015 0.000 2.109 249 L HA -0.117 4.223 4.340 0.000 0.000 0.207 249 L C 2.560 179.420 176.870 -0.017 0.000 1.086 249 L CA 1.606 56.450 54.840 0.006 0.000 0.760 249 L CB -0.768 41.265 42.059 -0.043 0.000 0.910 249 L HN 0.171 nan 8.230 nan 0.000 0.437 250 E N 0.015 120.191 120.200 -0.040 0.000 2.023 250 E HA -0.238 4.112 4.350 0.000 0.000 0.196 250 E C 1.961 178.512 176.600 -0.081 0.000 1.003 250 E CA 1.656 58.023 56.400 -0.054 0.000 0.809 250 E CB -0.289 29.380 29.700 -0.052 0.000 0.755 250 E HN 0.609 nan 8.360 nan 0.000 0.449 251 E N 0.278 120.393 120.200 -0.142 0.000 2.001 251 E HA -0.132 4.218 4.350 0.000 0.000 0.193 251 E C 1.953 178.357 176.600 -0.327 0.000 0.994 251 E CA 1.061 57.275 56.400 -0.311 0.000 0.815 251 E CB -0.242 29.103 29.700 -0.593 0.000 0.770 251 E HN 0.409 nan 8.360 nan 0.000 0.453 252 H N -0.338 118.746 119.070 0.025 0.000 2.539 252 H HA 0.160 4.716 4.556 0.000 0.000 0.269 252 H C 1.987 177.358 175.328 0.072 0.000 0.980 252 H CA 0.611 56.686 56.048 0.044 0.000 1.152 252 H CB 0.101 29.886 29.762 0.038 0.000 1.407 252 H HN 0.271 nan 8.280 nan 0.000 0.564 253 G N 1.784 110.663 108.800 0.133 0.000 2.505 253 G HA2 -0.300 3.660 3.960 0.000 0.000 0.220 253 G HA3 -0.300 3.660 3.960 0.000 0.000 0.220 253 G C 1.517 176.543 174.900 0.210 0.000 1.145 253 G CA 0.700 45.890 45.100 0.150 0.000 0.761 253 G HN 0.248 nan 8.290 nan 0.000 0.571 254 K N 0.409 120.900 120.400 0.151 0.000 2.417 254 K HA 0.192 4.512 4.320 0.000 0.000 0.196 254 K C 1.123 177.828 176.600 0.175 0.000 1.023 254 K CA 0.481 56.865 56.287 0.162 0.000 1.122 254 K CB 0.489 33.046 32.500 0.095 0.000 0.850 254 K HN 0.291 nan 8.250 nan 0.000 0.521 255 D N -0.618 119.902 120.400 0.200 0.000 3.084 255 D HA 0.108 4.748 4.640 0.000 0.000 0.294 255 D C 0.697 177.172 176.300 0.291 0.000 1.165 255 D CA 0.142 54.267 54.000 0.209 0.000 1.008 255 D CB 0.259 41.169 40.800 0.184 0.000 1.266 255 D HN 0.005 nan 8.370 nan 0.000 0.449 256 L N 1.111 122.468 121.223 0.223 0.000 2.479 256 L HA 0.237 4.578 4.340 0.000 0.000 0.249 256 L C 0.814 177.636 176.870 -0.079 0.000 1.178 256 L CA -0.410 54.504 54.840 0.122 0.000 0.811 256 L CB 0.616 42.696 42.059 0.033 0.000 1.187 256 L HN -0.063 nan 8.230 nan 0.000 0.480 257 E N 1.148 121.140 120.200 -0.347 0.000 2.266 257 E HA 0.084 4.434 4.350 0.000 0.000 0.277 257 E C 0.916 177.330 176.600 -0.310 0.000 1.018 257 E CA -0.637 55.357 56.400 -0.677 0.000 0.840 257 E CB 1.577 30.833 29.700 -0.740 0.000 1.082 257 E HN 0.531 nan 8.360 nan 0.000 0.395 258 I N 1.830 122.224 120.570 -0.293 0.000 2.185 258 I HA -0.329 3.842 4.170 0.000 0.000 0.246 258 I C 1.666 177.743 176.117 -0.067 0.000 1.088 258 I CA 1.432 62.669 61.300 -0.106 0.000 1.347 258 I CB -1.358 36.600 38.000 -0.070 0.000 1.041 258 I HN 0.462 nan 8.210 nan 0.000 0.415 259 M N 0.850 120.389 119.600 -0.102 0.000 2.149 259 M HA -0.172 4.308 4.480 0.000 0.000 0.261 259 M C 2.338 178.612 176.300 -0.043 0.000 1.064 259 M CA 1.656 56.924 55.300 -0.053 0.000 1.102 259 M CB -1.344 31.221 32.600 -0.059 0.000 1.369 259 M HN 0.475 nan 8.290 nan 0.000 0.408 260 Q N -0.410 119.345 119.800 -0.075 0.000 2.079 260 Q HA -0.092 4.249 4.340 0.000 0.000 0.200 260 Q C 2.127 178.099 176.000 -0.046 0.000 0.974 260 Q CA 0.918 56.683 55.803 -0.063 0.000 0.840 260 Q CB 0.008 28.698 28.738 -0.080 0.000 0.898 260 Q HN 0.395 nan 8.270 nan 0.000 0.430 261 I N 1.072 121.624 120.570 -0.030 0.000 2.099 261 I HA -0.286 3.884 4.170 0.000 0.000 0.239 261 I C 2.347 178.480 176.117 0.026 0.000 1.066 261 I CA 1.624 62.933 61.300 0.014 0.000 1.324 261 I CB -1.155 36.880 38.000 0.059 0.000 1.037 261 I HN 0.258 nan 8.210 nan 0.000 0.401 262 L N -0.087 121.160 121.223 0.040 0.000 2.201 262 L HA -0.156 4.184 4.340 0.000 0.000 0.212 262 L C 2.499 179.412 176.870 0.071 0.000 1.105 262 L CA 1.112 55.998 54.840 0.077 0.000 0.775 262 L CB -0.908 41.211 42.059 0.099 0.000 0.913 262 L HN 0.243 nan 8.230 nan 0.000 0.440 263 T N -0.822 113.753 114.554 0.036 0.000 2.821 263 T HA -0.146 4.204 4.350 0.000 0.000 0.267 263 T C 2.089 176.804 174.700 0.024 0.000 1.046 263 T CA 1.107 63.225 62.100 0.030 0.000 1.139 263 T CB -0.054 68.819 68.868 0.008 0.000 0.871 263 T HN 0.190 nan 8.240 nan 0.000 0.454 264 R N 0.402 120.905 120.500 0.005 0.000 2.092 264 R HA 0.012 4.352 4.340 0.000 0.000 0.231 264 R C 2.410 178.720 176.300 0.016 0.000 1.119 264 R CA 0.717 56.813 56.100 -0.007 0.000 0.970 264 R CB -0.647 29.630 30.300 -0.038 0.000 0.864 264 R HN 0.213 nan 8.270 nan 0.000 0.440 265 V N 1.406 121.342 119.914 0.038 0.000 2.343 265 V HA -0.260 3.860 4.120 0.000 0.000 0.247 265 V C 1.588 177.741 176.094 0.099 0.000 1.051 265 V CA 1.850 64.184 62.300 0.055 0.000 1.036 265 V CB -0.577 31.283 31.823 0.061 0.000 0.654 265 V HN 0.339 nan 8.190 nan 0.000 0.451 266 N N 0.307 119.072 118.700 0.108 0.000 2.104 266 N HA -0.182 4.558 4.740 0.000 0.000 0.190 266 N C 1.639 177.201 175.510 0.086 0.000 1.024 266 N CA 1.774 54.890 53.050 0.110 0.000 0.853 266 N CB -0.455 38.085 38.487 0.089 0.000 1.008 266 N HN 0.615 nan 8.380 nan 0.000 0.424 267 D N 0.248 120.683 120.400 0.058 0.000 2.097 267 D HA -0.084 4.556 4.640 0.000 0.000 0.197 267 D C 2.038 178.367 176.300 0.049 0.000 0.984 267 D CA 0.855 54.885 54.000 0.050 0.000 0.826 267 D CB 0.068 40.884 40.800 0.027 0.000 0.973 267 D HN 0.131 nan 8.370 nan 0.000 0.460 268 R N -0.073 120.426 120.500 -0.002 0.000 2.073 268 R HA -0.122 4.218 4.340 0.000 0.000 0.234 268 R C 2.308 178.717 176.300 0.183 0.000 1.134 268 R CA 1.779 57.835 56.100 -0.074 0.000 0.952 268 R CB -0.411 29.833 30.300 -0.094 0.000 0.850 268 R HN 0.278 nan 8.270 nan 0.000 0.433 269 V N -1.506 118.525 119.914 0.196 0.000 3.141 269 V HA 0.153 4.273 4.120 0.000 0.000 0.265 269 V C 1.695 177.918 176.094 0.216 0.000 1.126 269 V CA 1.537 63.953 62.300 0.194 0.000 1.141 269 V CB 0.025 31.857 31.823 0.016 0.000 0.743 269 V HN 0.358 nan 8.190 nan 0.000 0.492 270 A N 0.117 123.040 122.820 0.173 0.000 2.147 270 A HA 0.280 4.600 4.320 0.000 0.000 0.211 270 A C 2.325 179.979 177.584 0.116 0.000 1.160 270 A CA 0.809 52.922 52.037 0.128 0.000 0.781 270 A CB -0.135 18.922 19.000 0.095 0.000 0.842 270 A HN 0.570 nan 8.150 nan 0.000 0.475 271 R N -2.064 118.548 120.500 0.186 0.000 2.342 271 R HA 0.133 4.473 4.340 0.000 0.000 0.204 271 R C 0.501 176.872 176.300 0.118 0.000 0.882 271 R CA 0.356 56.559 56.100 0.172 0.000 1.041 271 R CB 0.140 30.584 30.300 0.240 0.000 1.188 271 R HN 0.503 nan 8.270 nan 0.000 0.598 272 H N -0.910 118.084 119.070 -0.126 0.000 2.505 272 H HA 0.284 4.840 4.556 0.000 0.000 0.289 272 H C -1.032 173.814 175.328 -0.803 0.000 1.052 272 H CA -0.089 55.721 56.048 -0.396 0.000 1.156 272 H CB 0.068 29.573 29.762 -0.429 0.000 1.507 272 H HN -0.082 nan 8.280 nan 0.000 0.548 273 F N 0.049 119.780 119.950 -0.364 0.000 2.574 273 F HA 0.404 4.931 4.527 0.000 0.000 0.313 273 F C -0.233 175.090 175.800 -0.795 0.000 1.130 273 F CA -0.930 56.557 58.000 -0.855 0.000 0.936 273 F CB 2.481 40.543 39.000 -1.564 0.000 1.219 273 F HN -0.087 nan 8.300 nan 0.000 0.445 274 E N 1.381 121.263 120.200 -0.530 0.000 2.354 274 E HA 0.440 4.790 4.350 0.000 0.000 0.283 274 E C -1.331 175.186 176.600 -0.138 0.000 0.938 274 E CA -0.599 55.641 56.400 -0.266 0.000 0.777 274 E CB 1.958 31.542 29.700 -0.193 0.000 1.222 274 E HN 0.630 nan 8.360 nan 0.000 0.423 275 S N 2.997 118.630 115.700 -0.112 0.000 2.617 275 S HA 0.410 4.880 4.470 0.000 0.000 0.269 275 S C -0.157 174.375 174.600 -0.114 0.000 1.292 275 S CA -0.600 57.500 58.200 -0.167 0.000 1.010 275 S CB 1.449 64.067 63.200 -0.970 0.000 0.944 275 S HN 0.527 nan 8.310 nan 0.000 0.536 276 Q N 0.506 120.359 119.800 0.088 0.000 2.337 276 Q HA 0.650 4.991 4.340 0.000 0.000 0.270 276 Q C -1.353 174.879 176.000 0.386 0.000 1.043 276 Q CA -0.499 55.467 55.803 0.272 0.000 0.794 276 Q CB 2.252 31.131 28.738 0.236 0.000 1.281 276 Q HN 0.780 nan 8.270 nan 0.000 0.446 277 S N 1.051 117.075 115.700 0.540 0.000 2.533 277 S HA 0.189 4.659 4.470 0.000 0.000 0.271 277 S C -0.485 174.235 174.600 0.201 0.000 1.143 277 S CA -0.605 57.823 58.200 0.380 0.000 0.891 277 S CB 1.169 64.679 63.200 0.518 0.000 1.105 277 S HN 0.657 nan 8.310 nan 0.000 0.468 278 D N 1.603 122.095 120.400 0.154 0.000 2.378 278 D HA 0.002 4.643 4.640 0.000 0.000 0.222 278 D C -0.120 176.212 176.300 0.053 0.000 0.980 278 D CA 0.917 54.955 54.000 0.062 0.000 0.907 278 D CB 0.171 41.016 40.800 0.075 0.000 0.899 278 D HN 0.484 nan 8.370 nan 0.000 0.527 279 D N -0.046 120.432 120.400 0.130 0.000 2.217 279 D HA 0.095 4.735 4.640 0.000 0.000 0.243 279 D C -1.556 174.744 176.300 -0.000 0.000 1.054 279 D CA -2.041 52.000 54.000 0.068 0.000 0.838 279 D CB 2.794 43.672 40.800 0.131 0.000 1.162 279 D HN -0.105 nan 8.370 nan 0.000 0.472 280 P HA -0.128 nan 4.420 nan 0.000 0.221 280 P C 1.125 178.318 177.300 -0.178 0.000 1.150 280 P CA 0.896 63.917 63.100 -0.133 0.000 0.800 280 P CB 0.380 31.945 31.700 -0.225 0.000 0.787 281 H N -0.561 118.313 119.070 -0.327 0.000 2.422 281 H HA -0.060 4.496 4.556 0.000 0.000 0.298 281 H C 0.784 175.915 175.328 -0.328 0.000 1.098 281 H CA 1.177 56.927 56.048 -0.497 0.000 1.315 281 H CB -0.363 28.801 29.762 -0.996 0.000 1.382 281 H HN 0.259 nan 8.280 nan 0.000 0.523 282 F N -0.776 119.345 119.950 0.284 0.000 2.735 282 F HA 0.190 4.717 4.527 0.000 0.000 0.304 282 F C 0.487 176.505 175.800 0.364 0.000 1.119 282 F CA -0.780 57.431 58.000 0.350 0.000 1.280 282 F CB -0.466 38.743 39.000 0.348 0.000 0.994 282 F HN -0.002 nan 8.300 nan 0.000 0.520 283 H N 1.084 120.301 119.070 0.245 0.000 2.473 283 H HA 0.323 4.879 4.556 0.000 0.000 0.327 283 H C 0.532 175.919 175.328 0.098 0.000 1.105 283 H CA -0.432 55.707 56.048 0.152 0.000 1.280 283 H CB 0.602 30.413 29.762 0.082 0.000 1.450 283 H HN 0.333 nan 8.280 nan 0.000 0.492 284 E N 1.439 121.309 120.200 -0.551 0.000 2.586 284 E HA -0.220 4.130 4.350 0.000 0.000 0.259 284 E C -0.407 176.105 176.600 -0.146 0.000 1.107 284 E CA 0.236 56.394 56.400 -0.403 0.000 0.754 284 E CB -0.613 28.843 29.700 -0.407 0.000 1.335 284 E HN 0.476 nan 8.360 nan 0.000 0.411 285 K N 0.952 121.293 120.400 -0.099 0.000 2.126 285 K HA 0.352 4.672 4.320 0.000 0.000 0.257 285 K C 0.688 177.297 176.600 0.015 0.000 1.007 285 K CA -0.171 56.139 56.287 0.038 0.000 0.928 285 K CB 0.814 33.479 32.500 0.276 0.000 1.013 285 K HN -0.061 nan 8.250 nan 0.000 0.473 286 K N 1.068 121.555 120.400 0.144 0.000 2.313 286 K HA 0.400 4.720 4.320 0.000 0.000 0.235 286 K C -0.608 176.185 176.600 0.322 0.000 1.035 286 K CA -0.762 55.641 56.287 0.193 0.000 0.868 286 K CB 1.746 34.307 32.500 0.102 0.000 1.232 286 K HN 0.554 nan 8.250 nan 0.000 0.459 287 Q N 0.763 120.768 119.800 0.342 0.000 2.386 287 Q HA 0.486 4.826 4.340 0.000 0.000 0.274 287 Q C -1.904 174.212 176.000 0.192 0.000 1.011 287 Q CA -0.695 55.298 55.803 0.317 0.000 0.867 287 Q CB 2.015 31.074 28.738 0.535 0.000 1.409 287 Q HN 0.501 nan 8.270 nan 0.000 0.395 288 I N 4.370 124.990 120.570 0.083 0.000 2.533 288 I HA 0.576 4.746 4.170 0.000 0.000 0.290 288 I C -2.727 173.411 176.117 0.035 0.000 1.056 288 I CA -2.231 59.104 61.300 0.057 0.000 1.057 288 I CB 2.130 40.133 38.000 0.005 0.000 1.240 288 I HN 0.520 nan 8.210 nan 0.000 0.423 289 P HA 0.275 nan 4.420 nan 0.000 0.277 289 P C -1.466 175.845 177.300 0.018 0.000 1.276 289 P CA -0.497 62.607 63.100 0.007 0.000 0.788 289 P CB 0.574 32.334 31.700 0.099 0.000 1.114 290 C N 1.157 120.471 119.300 0.023 0.000 2.432 290 C HA 0.496 4.956 4.460 0.000 0.000 0.334 290 C C -0.998 174.097 174.990 0.175 0.000 1.155 290 C CA -0.377 58.688 59.018 0.079 0.000 1.335 290 C CB -0.332 27.424 27.740 0.028 0.000 1.964 290 C HN 0.246 nan 8.230 nan 0.000 0.444 291 V N 7.187 127.192 119.914 0.151 0.000 2.347 291 V HA 0.435 4.555 4.120 0.000 0.000 0.280 291 V C -0.006 176.197 176.094 0.182 0.000 1.021 291 V CA -0.331 62.073 62.300 0.172 0.000 0.847 291 V CB 1.351 33.250 31.823 0.127 0.000 0.990 291 V HN 0.698 nan 8.190 nan 0.000 0.444 292 V N 4.090 124.159 119.914 0.260 0.000 2.370 292 V HA 0.554 4.674 4.120 0.000 0.000 0.283 292 V C 0.220 176.462 176.094 0.246 0.000 1.023 292 V CA -0.090 62.364 62.300 0.256 0.000 0.857 292 V CB 1.630 33.659 31.823 0.344 0.000 0.985 292 V HN 0.836 nan 8.190 nan 0.000 0.443 293 S N 4.157 119.960 115.700 0.171 0.000 2.521 293 S HA 0.747 5.217 4.470 0.000 0.000 0.295 293 S C -0.090 174.587 174.600 0.129 0.000 1.098 293 S CA -0.572 57.710 58.200 0.136 0.000 0.999 293 S CB 1.441 64.689 63.200 0.080 0.000 1.034 293 S HN 0.654 nan 8.310 nan 0.000 0.483 294 M N 4.065 123.748 119.600 0.137 0.000 2.410 294 M HA 0.417 4.897 4.480 0.000 0.000 0.376 294 M C -0.550 175.799 176.300 0.082 0.000 1.051 294 M CA 0.079 55.458 55.300 0.131 0.000 0.949 294 M CB 0.485 33.211 32.600 0.210 0.000 1.577 294 M HN 0.466 nan 8.290 nan 0.000 0.560 295 L N 0.590 121.841 121.223 0.046 0.000 2.483 295 L HA 0.125 4.465 4.340 0.000 0.000 0.276 295 L C 1.301 178.172 176.870 0.003 0.000 1.213 295 L CA 0.384 55.225 54.840 0.001 0.000 0.843 295 L CB 0.392 42.433 42.059 -0.029 0.000 1.107 295 L HN 0.418 nan 8.230 nan 0.000 0.487 296 T N -1.921 112.627 114.554 -0.010 0.000 3.054 296 T HA 0.271 4.621 4.350 0.000 0.000 0.255 296 T C 0.399 175.092 174.700 -0.012 0.000 1.035 296 T CA -0.168 61.929 62.100 -0.004 0.000 0.941 296 T CB 0.308 69.174 68.868 -0.003 0.000 1.026 296 T HN 0.549 nan 8.240 nan 0.000 0.533 297 K N 0.270 120.655 120.400 -0.025 0.000 2.533 297 K HA 0.431 4.751 4.320 0.000 0.000 0.284 297 K C -1.258 175.315 176.600 -0.044 0.000 1.025 297 K CA -0.867 55.406 56.287 -0.024 0.000 0.900 297 K CB 2.096 34.584 32.500 -0.021 0.000 1.519 297 K HN 0.083 nan 8.250 nan 0.000 0.432 298 E N 1.036 121.217 120.200 -0.032 0.000 2.354 298 E HA 0.196 4.546 4.350 0.000 0.000 0.269 298 E C -1.127 175.402 176.600 -0.118 0.000 1.036 298 E CA -0.436 55.919 56.400 -0.075 0.000 0.876 298 E CB 0.835 30.538 29.700 0.005 0.000 1.009 298 E HN 0.149 nan 8.360 nan 0.000 0.416 299 L N 4.184 125.238 121.223 -0.282 0.000 2.319 299 L HA 0.358 4.698 4.340 0.000 0.000 0.281 299 L C -1.887 174.634 176.870 -0.582 0.000 1.005 299 L CA -0.381 54.243 54.840 -0.359 0.000 0.828 299 L CB 0.479 42.305 42.059 -0.389 0.000 1.227 299 L HN 0.411 nan 8.230 nan 0.000 0.415 300 Y N 4.553 124.648 120.300 -0.341 0.000 2.376 300 Y HA 0.476 5.027 4.550 0.000 0.000 0.340 300 Y C -0.660 175.064 175.900 -0.294 0.000 0.965 300 Y CA -0.303 57.627 58.100 -0.284 0.000 1.078 300 Y CB 1.661 40.050 38.460 -0.117 0.000 1.193 300 Y HN 0.425 nan 8.280 nan 0.000 0.452 301 F N 2.589 122.619 119.950 0.134 0.000 2.541 301 F HA 0.344 4.871 4.527 0.000 0.000 0.351 301 F C 0.731 176.578 175.800 0.077 0.000 1.209 301 F CA 0.187 58.231 58.000 0.073 0.000 1.277 301 F CB -0.045 38.977 39.000 0.037 0.000 1.632 301 F HN 0.466 nan 8.300 nan 0.000 0.619 302 S N -0.354 115.462 115.700 0.194 0.000 5.461 302 S HA 0.183 4.653 4.470 0.000 0.000 0.132 302 S C -0.141 174.498 174.600 0.065 0.000 1.056 302 S CA -0.425 57.847 58.200 0.121 0.000 1.361 302 S CB 0.506 63.764 63.200 0.096 0.000 2.077 302 S HN 0.286 nan 8.310 nan 0.000 0.692 303 Q N 0.000 119.819 119.800 0.031 0.000 2.315 303 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 303 Q CA 0.000 55.808 55.803 0.009 0.000 1.022 303 Q CB 0.000 28.728 28.738 -0.017 0.000 1.108 303 Q HN 0.000 nan 8.270 nan 0.000 0.481