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 2fcw_1_A DATA FIRST_RESID 215 DATA SEQUENCE GAEFEEPRVI DLWDLAQSAN LTDKELEAFR EELKHFEAKI EKHNHYQKQL DATA SEQUENCE EIAHEKLRHA ESVGDGERVS RSREKHALLE GRTKELGYTV KKHLQDLSGR DATA SEQUENCE ISRARH 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 215 G HA2 0.000 nan 3.960 nan 0.000 0.244 215 G HA3 0.000 3.953 3.960 -0.012 0.000 0.244 215 G C 0.000 174.903 174.900 0.004 0.000 0.946 215 G CA 0.000 45.114 45.100 0.023 0.000 0.502 216 A N -1.032 121.795 122.820 0.010 0.000 2.081 216 A HA 0.487 4.800 4.320 -0.012 0.000 0.214 216 A C 1.230 178.780 177.584 -0.056 0.000 1.158 216 A CA 1.853 53.883 52.037 -0.013 0.000 0.724 216 A CB -0.118 18.886 19.000 0.006 0.000 0.826 216 A HN 0.578 nan 8.150 nan 0.000 0.463 217 E N -1.751 118.417 120.200 -0.053 0.000 4.266 217 E HA 0.422 4.765 4.350 -0.012 0.000 0.262 217 E C -0.918 175.532 176.600 -0.251 0.000 0.941 217 E CA -0.985 55.288 56.400 -0.211 0.000 1.317 217 E CB 0.086 29.726 29.700 -0.101 0.000 2.138 217 E HN 0.260 nan 8.360 nan 0.000 0.463 218 F N 1.820 121.754 119.950 -0.028 0.000 2.490 218 F HA 0.030 4.544 4.527 -0.021 0.000 0.336 218 F C 1.705 177.502 175.800 -0.006 0.000 1.178 218 F CA 0.421 58.393 58.000 -0.046 0.000 1.301 218 F CB 0.408 39.381 39.000 -0.044 0.000 1.175 218 F HN 0.239 nan 8.300 nan 0.000 0.593 219 E N -0.393 119.917 120.200 0.184 0.000 2.434 219 E HA 0.039 4.382 4.350 -0.012 0.000 0.207 219 E C -0.087 176.558 176.600 0.075 0.000 0.929 219 E CA 0.241 56.698 56.400 0.095 0.000 1.001 219 E CB 0.218 29.947 29.700 0.047 0.000 1.016 219 E HN 0.511 nan 8.360 nan 0.000 0.502 220 E N 2.123 122.360 120.200 0.061 0.000 2.259 220 E HA 0.116 4.459 4.350 -0.012 0.000 0.281 220 E C -1.831 174.788 176.600 0.032 0.000 1.037 220 E CA -1.997 54.408 56.400 0.009 0.000 0.854 220 E CB 1.446 31.101 29.700 -0.075 0.000 1.051 220 E HN -0.137 nan 8.360 nan 0.000 0.409 221 P HA -0.179 nan 4.420 nan 0.000 0.216 221 P C 1.171 178.512 177.300 0.068 0.000 1.154 221 P CA 1.218 64.353 63.100 0.059 0.000 0.865 221 P CB 0.359 32.088 31.700 0.049 0.000 0.789 222 R N -0.701 119.835 120.500 0.060 0.000 2.115 222 R HA -0.022 4.311 4.340 -0.012 0.000 0.230 222 R C 2.100 178.474 176.300 0.124 0.000 1.111 222 R CA 0.943 57.106 56.100 0.104 0.000 0.976 222 R CB -1.594 28.789 30.300 0.138 0.000 0.870 222 R HN 0.205 nan 8.270 nan 0.000 0.445 223 V N 1.125 121.071 119.914 0.054 0.000 2.379 223 V HA -0.158 3.955 4.120 -0.012 0.000 0.245 223 V C 2.393 178.476 176.094 -0.017 0.000 1.044 223 V CA 1.315 63.585 62.300 -0.051 0.000 1.036 223 V CB -0.428 31.239 31.823 -0.259 0.000 0.664 223 V HN 0.136 nan 8.190 nan 0.000 0.453 224 I N 0.498 121.131 120.570 0.104 0.000 2.208 224 I HA -0.258 3.905 4.170 -0.012 0.000 0.245 224 I C 2.302 178.550 176.117 0.220 0.000 1.097 224 I CA 1.688 63.132 61.300 0.239 0.000 1.363 224 I CB -0.494 37.629 38.000 0.205 0.000 1.051 224 I HN 0.321 nan 8.210 nan 0.000 0.413 225 D N 0.842 121.333 120.400 0.152 0.000 2.097 225 D HA -0.139 4.494 4.640 -0.012 0.000 0.195 225 D C 2.336 178.731 176.300 0.159 0.000 0.989 225 D CA 1.264 55.344 54.000 0.133 0.000 0.827 225 D CB -0.403 40.459 40.800 0.105 0.000 0.966 225 D HN 0.276 nan 8.370 nan 0.000 0.456 226 L N -0.245 121.089 121.223 0.184 0.000 2.079 226 L HA -0.139 4.194 4.340 -0.012 0.000 0.210 226 L C 2.513 179.617 176.870 0.389 0.000 1.081 226 L CA 1.008 56.003 54.840 0.259 0.000 0.752 226 L CB -0.289 41.917 42.059 0.246 0.000 0.896 226 L HN 0.262 nan 8.230 nan 0.000 0.433 227 W N 1.294 122.667 121.300 0.122 0.000 2.388 227 W HA -0.191 4.493 4.660 0.039 0.000 0.294 227 W C 1.904 178.520 176.519 0.161 0.000 1.212 227 W CA 0.997 58.455 57.345 0.187 0.000 1.271 227 W CB 0.105 29.708 29.460 0.238 0.000 1.126 227 W HN 0.239 nan 8.180 nan 0.000 0.535 228 D N 0.908 121.366 120.400 0.096 0.000 2.144 228 D HA -0.158 4.475 4.640 -0.012 0.000 0.200 228 D C 2.259 178.510 176.300 -0.082 0.000 0.978 228 D CA 1.377 55.338 54.000 -0.064 0.000 0.833 228 D CB -0.611 40.202 40.800 0.021 0.000 0.961 228 D HN 0.271 nan 8.370 nan 0.000 0.470 229 L N 0.499 121.718 121.223 -0.007 0.000 2.093 229 L HA -0.083 4.250 4.340 -0.012 0.000 0.208 229 L C 2.505 179.306 176.870 -0.114 0.000 1.085 229 L CA 0.938 55.755 54.840 -0.038 0.000 0.755 229 L CB -0.333 41.731 42.059 0.009 0.000 0.904 229 L HN -0.036 nan 8.230 nan 0.000 0.435 230 A N -0.390 122.374 122.820 -0.093 0.000 1.898 230 A HA -0.213 4.100 4.320 -0.012 0.000 0.216 230 A C 2.219 179.646 177.584 -0.263 0.000 1.181 230 A CA 1.297 53.224 52.037 -0.183 0.000 0.620 230 A CB -0.391 18.645 19.000 0.060 0.000 0.819 230 A HN 0.439 nan 8.150 nan 0.000 0.442 231 Q N 0.100 119.653 119.800 -0.413 0.000 2.167 231 Q HA -0.102 4.231 4.340 -0.012 0.000 0.202 231 Q C 2.112 177.963 176.000 -0.249 0.000 0.970 231 Q CA 1.616 57.159 55.803 -0.434 0.000 0.855 231 Q CB -0.153 28.219 28.738 -0.611 0.000 0.911 231 Q HN 0.814 nan 8.270 nan 0.000 0.438 232 S N -0.680 114.900 115.700 -0.200 0.000 2.575 232 S HA 0.329 4.791 4.470 -0.012 0.000 0.215 232 S C 0.864 175.383 174.600 -0.134 0.000 0.966 232 S CA -0.114 58.003 58.200 -0.138 0.000 0.911 232 S CB 0.254 63.391 63.200 -0.105 0.000 0.780 232 S HN 0.286 nan 8.310 nan 0.000 0.514 233 A N 2.281 125.003 122.820 -0.164 0.000 2.262 233 A HA 0.517 4.830 4.320 -0.012 0.000 0.273 233 A C 0.581 178.082 177.584 -0.138 0.000 1.202 233 A CA -0.304 51.629 52.037 -0.175 0.000 0.811 233 A CB -0.153 18.718 19.000 -0.214 0.000 1.159 233 A HN 0.381 nan 8.150 nan 0.000 0.505 234 N N -0.566 118.056 118.700 -0.129 0.000 2.806 234 N HA 0.319 5.051 4.740 -0.012 0.000 0.315 234 N C -0.932 174.529 175.510 -0.082 0.000 1.738 234 N CA -0.098 52.896 53.050 -0.093 0.000 0.993 234 N CB -0.592 37.848 38.487 -0.079 0.000 1.324 234 N HN 0.517 nan 8.380 nan 0.000 0.493 235 L N 0.214 121.385 121.223 -0.086 0.000 2.439 235 L HA 0.359 4.691 4.340 -0.012 0.000 0.261 235 L C 1.313 178.163 176.870 -0.032 0.000 1.153 235 L CA -0.760 54.042 54.840 -0.064 0.000 0.808 235 L CB 0.603 42.623 42.059 -0.066 0.000 1.126 235 L HN 0.285 nan 8.230 nan 0.000 0.460 236 T N -3.113 111.431 114.554 -0.016 0.000 2.802 236 T HA 0.001 4.344 4.350 -0.012 0.000 0.305 236 T C 0.757 175.469 174.700 0.020 0.000 1.053 236 T CA -0.670 61.430 62.100 0.001 0.000 1.058 236 T CB 0.738 69.610 68.868 0.007 0.000 0.988 236 T HN 0.526 nan 8.240 nan 0.000 0.539 237 D N 0.802 121.218 120.400 0.027 0.000 2.123 237 D HA -0.096 4.537 4.640 -0.012 0.000 0.196 237 D C 1.985 178.325 176.300 0.068 0.000 0.992 237 D CA 1.429 55.457 54.000 0.048 0.000 0.833 237 D CB -0.095 40.729 40.800 0.040 0.000 0.954 237 D HN 0.650 nan 8.370 nan 0.000 0.455 238 K N 0.512 120.944 120.400 0.054 0.000 2.057 238 K HA -0.121 4.191 4.320 -0.012 0.000 0.207 238 K C 2.140 178.789 176.600 0.081 0.000 1.049 238 K CA 0.910 57.234 56.287 0.062 0.000 0.931 238 K CB -0.024 32.502 32.500 0.044 0.000 0.714 238 K HN 0.211 nan 8.250 nan 0.000 0.440 239 E N 0.657 120.898 120.200 0.069 0.000 2.072 239 E HA -0.192 4.151 4.350 -0.012 0.000 0.191 239 E C 1.964 178.649 176.600 0.142 0.000 0.985 239 E CA 0.767 57.215 56.400 0.080 0.000 0.801 239 E CB -0.016 29.702 29.700 0.029 0.000 0.750 239 E HN 0.094 nan 8.360 nan 0.000 0.452 240 L N 1.339 122.647 121.223 0.141 0.000 2.056 240 L HA -0.183 4.150 4.340 -0.012 0.000 0.207 240 L C 2.225 179.311 176.870 0.360 0.000 1.078 240 L CA 1.834 56.822 54.840 0.247 0.000 0.749 240 L CB -0.214 41.950 42.059 0.175 0.000 0.901 240 L HN -0.026 nan 8.230 nan 0.000 0.433 241 E N -0.204 120.143 120.200 0.246 0.000 2.106 241 E HA -0.156 4.187 4.350 -0.012 0.000 0.192 241 E C 2.088 178.795 176.600 0.178 0.000 0.984 241 E CA 1.433 57.957 56.400 0.208 0.000 0.806 241 E CB -0.310 29.471 29.700 0.136 0.000 0.750 241 E HN 0.546 nan 8.360 nan 0.000 0.458 242 A N -0.244 122.678 122.820 0.171 0.000 1.898 242 A HA -0.122 4.191 4.320 -0.012 0.000 0.216 242 A C 2.152 179.846 177.584 0.182 0.000 1.181 242 A CA 1.299 53.421 52.037 0.142 0.000 0.620 242 A CB -0.926 18.145 19.000 0.119 0.000 0.819 242 A HN 0.433 nan 8.150 nan 0.000 0.442 243 F N 0.445 120.456 119.950 0.100 0.000 2.134 243 F HA -0.135 4.378 4.527 -0.023 0.000 0.299 243 F C 2.375 178.242 175.800 0.111 0.000 1.097 243 F CA 1.868 59.935 58.000 0.112 0.000 1.264 243 F CB -0.248 38.848 39.000 0.160 0.000 1.001 243 F HN 0.195 nan 8.300 nan 0.000 0.479 244 R N 0.278 120.904 120.500 0.211 0.000 2.091 244 R HA -0.182 4.151 4.340 -0.012 0.000 0.238 244 R C 2.207 178.468 176.300 -0.064 0.000 1.136 244 R CA 1.816 57.868 56.100 -0.080 0.000 0.959 244 R CB -0.300 29.907 30.300 -0.156 0.000 0.856 244 R HN 0.234 nan 8.270 nan 0.000 0.437 245 E N 0.588 120.791 120.200 0.006 0.000 2.077 245 E HA -0.202 4.141 4.350 -0.012 0.000 0.193 245 E C 1.883 178.537 176.600 0.089 0.000 0.989 245 E CA 1.348 57.780 56.400 0.054 0.000 0.800 245 E CB -0.097 29.654 29.700 0.085 0.000 0.746 245 E HN 0.524 nan 8.360 nan 0.000 0.452 246 E N 0.533 120.706 120.200 -0.044 0.000 2.110 246 E HA -0.125 4.218 4.350 -0.012 0.000 0.193 246 E C 2.331 178.818 176.600 -0.189 0.000 0.988 246 E CA 0.586 56.906 56.400 -0.134 0.000 0.804 246 E CB -0.108 29.420 29.700 -0.287 0.000 0.745 246 E HN 0.222 nan 8.360 nan 0.000 0.458 247 L N 0.846 121.864 121.223 -0.342 0.000 2.141 247 L HA -0.174 4.158 4.340 -0.012 0.000 0.209 247 L C 2.334 179.094 176.870 -0.185 0.000 1.094 247 L CA 1.085 55.690 54.840 -0.392 0.000 0.763 247 L CB -0.310 41.285 42.059 -0.773 0.000 0.908 247 L HN 0.060 nan 8.230 nan 0.000 0.437 248 K N -0.883 119.512 120.400 -0.007 0.000 2.057 248 K HA -0.172 4.141 4.320 -0.012 0.000 0.207 248 K C 2.125 178.670 176.600 -0.092 0.000 1.049 248 K CA 1.159 57.464 56.287 0.031 0.000 0.931 248 K CB -0.212 32.245 32.500 -0.072 0.000 0.714 248 K HN 0.396 nan 8.250 nan 0.000 0.440 249 H N -0.812 118.227 119.070 -0.051 0.000 2.357 249 H HA -0.118 4.429 4.556 -0.014 0.000 0.301 249 H C 2.064 177.364 175.328 -0.048 0.000 1.082 249 H CA 1.371 57.382 56.048 -0.062 0.000 1.342 249 H CB -0.142 29.564 29.762 -0.093 0.000 1.389 249 H HN 0.150 nan 8.280 nan 0.000 0.511 250 F N 1.999 121.868 119.950 -0.135 0.000 2.146 250 F HA -0.101 4.414 4.527 -0.020 0.000 0.298 250 F C 2.514 178.237 175.800 -0.129 0.000 1.096 250 F CA 1.321 59.206 58.000 -0.191 0.000 1.275 250 F CB -0.295 38.552 39.000 -0.255 0.000 1.008 250 F HN 0.061 nan 8.300 nan 0.000 0.480 251 E N 0.019 120.081 120.200 -0.229 0.000 2.110 251 E HA -0.193 4.150 4.350 -0.012 0.000 0.193 251 E C 2.273 178.771 176.600 -0.170 0.000 0.988 251 E CA 0.980 57.222 56.400 -0.264 0.000 0.804 251 E CB -0.273 29.381 29.700 -0.077 0.000 0.745 251 E HN 0.442 nan 8.360 nan 0.000 0.458 252 A N 1.130 123.888 122.820 -0.105 0.000 1.933 252 A HA -0.206 4.107 4.320 -0.012 0.000 0.218 252 A C 2.057 179.609 177.584 -0.052 0.000 1.175 252 A CA 1.624 53.619 52.037 -0.071 0.000 0.628 252 A CB -0.350 18.605 19.000 -0.076 0.000 0.814 252 A HN 0.129 nan 8.150 nan 0.000 0.444 253 K N -0.417 119.944 120.400 -0.066 0.000 2.097 253 K HA -0.005 4.308 4.320 -0.012 0.000 0.205 253 K C 1.718 178.281 176.600 -0.062 0.000 1.050 253 K CA 1.206 57.472 56.287 -0.035 0.000 0.938 253 K CB -0.274 32.232 32.500 0.011 0.000 0.718 253 K HN 0.525 nan 8.250 nan 0.000 0.442 254 I N 1.103 121.558 120.570 -0.192 0.000 2.226 254 I HA -0.273 3.889 4.170 -0.012 0.000 0.245 254 I C 1.983 178.091 176.117 -0.014 0.000 1.100 254 I CA 1.423 62.636 61.300 -0.144 0.000 1.374 254 I CB -0.216 37.598 38.000 -0.309 0.000 1.057 254 I HN 0.226 nan 8.210 nan 0.000 0.413 255 E N 0.781 120.962 120.200 -0.031 0.000 2.110 255 E HA -0.272 4.071 4.350 -0.012 0.000 0.193 255 E C 2.154 178.808 176.600 0.090 0.000 0.988 255 E CA 1.036 57.448 56.400 0.019 0.000 0.804 255 E CB -0.116 29.581 29.700 -0.006 0.000 0.745 255 E HN 0.381 nan 8.360 nan 0.000 0.458 256 K N 0.676 121.136 120.400 0.100 0.000 2.026 256 K HA -0.235 4.078 4.320 -0.012 0.000 0.208 256 K C 2.240 179.017 176.600 0.295 0.000 1.048 256 K CA 1.439 57.849 56.287 0.205 0.000 0.929 256 K CB -0.229 32.359 32.500 0.146 0.000 0.713 256 K HN 0.269 nan 8.250 nan 0.000 0.439 257 H N 0.399 119.505 119.070 0.060 0.000 2.353 257 H HA -0.097 4.452 4.556 -0.012 0.000 0.300 257 H C 1.532 176.925 175.328 0.108 0.000 1.090 257 H CA 1.618 57.688 56.048 0.036 0.000 1.327 257 H CB 0.227 29.969 29.762 -0.034 0.000 1.383 257 H HN 0.310 nan 8.280 nan 0.000 0.508 258 N N 0.193 118.914 118.700 0.034 0.000 2.120 258 N HA -0.175 4.558 4.740 -0.012 0.000 0.188 258 N C 1.967 177.489 175.510 0.020 0.000 1.024 258 N CA 1.374 54.410 53.050 -0.025 0.000 0.852 258 N CB -0.845 37.656 38.487 0.023 0.000 1.003 258 N HN 0.593 nan 8.380 nan 0.000 0.424 259 H N -0.158 118.934 119.070 0.036 0.000 2.319 259 H HA -0.107 4.442 4.556 -0.013 0.000 0.299 259 H C 1.637 176.989 175.328 0.040 0.000 1.092 259 H CA 1.701 57.772 56.048 0.038 0.000 1.302 259 H CB -0.394 29.405 29.762 0.061 0.000 1.373 259 H HN 0.165 nan 8.280 nan 0.000 0.497 260 Y N 1.030 121.231 120.300 -0.166 0.000 2.165 260 Y HA -0.234 4.309 4.550 -0.012 0.000 0.286 260 Y C 2.795 178.555 175.900 -0.234 0.000 1.155 260 Y CA 1.848 59.827 58.100 -0.201 0.000 1.164 260 Y CB -0.395 38.036 38.460 -0.048 0.000 0.978 260 Y HN 0.415 nan 8.280 nan 0.000 0.513 261 Q N -0.111 119.621 119.800 -0.114 0.000 2.084 261 Q HA -0.221 4.112 4.340 -0.012 0.000 0.202 261 Q C 2.137 178.070 176.000 -0.112 0.000 0.978 261 Q CA 1.642 57.360 55.803 -0.141 0.000 0.844 261 Q CB -0.180 28.432 28.738 -0.210 0.000 0.898 261 Q HN 0.460 nan 8.270 nan 0.000 0.426 262 K N 0.085 120.400 120.400 -0.141 0.000 2.025 262 K HA -0.143 4.170 4.320 -0.012 0.000 0.207 262 K C 2.195 178.706 176.600 -0.149 0.000 1.049 262 K CA 0.977 57.189 56.287 -0.125 0.000 0.933 262 K CB 0.065 32.495 32.500 -0.117 0.000 0.714 262 K HN 0.115 nan 8.250 nan 0.000 0.438 263 Q N 0.653 120.288 119.800 -0.275 0.000 2.167 263 Q HA -0.124 4.208 4.340 -0.012 0.000 0.202 263 Q C 2.162 178.095 176.000 -0.112 0.000 0.970 263 Q CA 0.915 56.573 55.803 -0.242 0.000 0.855 263 Q CB -0.303 28.183 28.738 -0.420 0.000 0.911 263 Q HN 0.213 nan 8.270 nan 0.000 0.438 264 L N 1.301 122.476 121.223 -0.080 0.000 2.083 264 L HA -0.158 4.175 4.340 -0.012 0.000 0.209 264 L C 2.240 179.174 176.870 0.107 0.000 1.083 264 L CA 1.974 56.827 54.840 0.022 0.000 0.752 264 L CB -0.497 41.567 42.059 0.009 0.000 0.899 264 L HN 0.237 nan 8.230 nan 0.000 0.433 265 E N -0.299 119.931 120.200 0.049 0.000 2.077 265 E HA -0.248 4.095 4.350 -0.012 0.000 0.193 265 E C 2.218 178.871 176.600 0.089 0.000 0.989 265 E CA 1.846 58.295 56.400 0.081 0.000 0.800 265 E CB -0.247 29.471 29.700 0.030 0.000 0.746 265 E HN 0.637 nan 8.360 nan 0.000 0.452 266 I N 0.996 121.586 120.570 0.035 0.000 2.163 266 I HA -0.296 3.867 4.170 -0.012 0.000 0.243 266 I C 2.604 178.749 176.117 0.046 0.000 1.085 266 I CA 1.199 62.511 61.300 0.020 0.000 1.347 266 I CB -0.419 37.573 38.000 -0.013 0.000 1.044 266 I HN 0.214 nan 8.210 nan 0.000 0.408 267 A N -0.398 122.473 122.820 0.084 0.000 1.933 267 A HA -0.271 4.042 4.320 -0.012 0.000 0.218 267 A C 2.330 180.000 177.584 0.143 0.000 1.175 267 A CA 1.625 53.737 52.037 0.125 0.000 0.628 267 A CB -1.047 18.056 19.000 0.171 0.000 0.814 267 A HN 0.540 nan 8.150 nan 0.000 0.444 268 H N -0.239 118.872 119.070 0.068 0.000 2.357 268 H HA -0.078 4.471 4.556 -0.011 0.000 0.301 268 H C 1.897 177.163 175.328 -0.103 0.000 1.082 268 H CA 1.701 57.656 56.048 -0.156 0.000 1.342 268 H CB 0.075 29.779 29.762 -0.097 0.000 1.389 268 H HN 0.642 nan 8.280 nan 0.000 0.511 269 E N 0.612 120.771 120.200 -0.068 0.000 2.118 269 E HA -0.179 4.164 4.350 -0.012 0.000 0.195 269 E C 2.324 178.870 176.600 -0.089 0.000 0.992 269 E CA 0.747 57.086 56.400 -0.103 0.000 0.804 269 E CB 0.045 29.729 29.700 -0.026 0.000 0.741 269 E HN 0.396 nan 8.360 nan 0.000 0.458 270 K N 0.924 121.293 120.400 -0.052 0.000 2.057 270 K HA -0.182 4.131 4.320 -0.012 0.000 0.207 270 K C 2.259 178.841 176.600 -0.030 0.000 1.049 270 K CA 0.842 57.118 56.287 -0.017 0.000 0.931 270 K CB -0.074 32.426 32.500 0.001 0.000 0.714 270 K HN 0.041 nan 8.250 nan 0.000 0.440 271 L N 1.573 122.735 121.223 -0.102 0.000 2.017 271 L HA -0.141 4.192 4.340 -0.012 0.000 0.208 271 L C 2.145 178.917 176.870 -0.163 0.000 1.073 271 L CA 1.638 56.400 54.840 -0.131 0.000 0.745 271 L CB -0.337 41.606 42.059 -0.193 0.000 0.894 271 L HN 0.095 nan 8.230 nan 0.000 0.432 272 R N -1.592 118.755 120.500 -0.256 0.000 2.092 272 R HA -0.153 4.180 4.340 -0.012 0.000 0.231 272 R C 2.374 178.620 176.300 -0.090 0.000 1.119 272 R CA 1.221 57.195 56.100 -0.211 0.000 0.970 272 R CB -0.663 29.469 30.300 -0.280 0.000 0.864 272 R HN 0.594 nan 8.270 nan 0.000 0.440 273 H N 0.515 119.509 119.070 -0.127 0.000 2.389 273 H HA -0.001 4.548 4.556 -0.012 0.000 0.299 273 H C 1.826 177.115 175.328 -0.064 0.000 1.081 273 H CA 1.419 57.419 56.048 -0.081 0.000 1.345 273 H CB 0.246 29.969 29.762 -0.066 0.000 1.393 273 H HN 0.224 nan 8.280 nan 0.000 0.520 274 A N 1.082 123.868 122.820 -0.057 0.000 1.908 274 A HA -0.197 4.115 4.320 -0.012 0.000 0.218 274 A C 2.316 179.822 177.584 -0.131 0.000 1.181 274 A CA 1.803 53.785 52.037 -0.091 0.000 0.627 274 A CB -0.503 18.479 19.000 -0.031 0.000 0.818 274 A HN 0.571 nan 8.150 nan 0.000 0.445 275 E N -0.230 119.901 120.200 -0.116 0.000 2.072 275 E HA -0.156 4.187 4.350 -0.012 0.000 0.191 275 E C 2.405 178.931 176.600 -0.123 0.000 0.985 275 E CA 1.419 57.759 56.400 -0.100 0.000 0.801 275 E CB -0.161 29.487 29.700 -0.085 0.000 0.750 275 E HN 0.777 nan 8.360 nan 0.000 0.452 276 S N 0.483 116.084 115.700 -0.166 0.000 2.399 276 S HA -0.126 4.337 4.470 -0.012 0.000 0.231 276 S C 2.058 176.538 174.600 -0.200 0.000 1.022 276 S CA 1.335 59.433 58.200 -0.170 0.000 0.983 276 S CB -0.233 62.868 63.200 -0.166 0.000 0.803 276 S HN 0.212 nan 8.310 nan 0.000 0.480 277 V N -2.372 117.370 119.914 -0.287 0.000 3.647 277 V HA 0.622 4.735 4.120 -0.012 0.000 0.279 277 V C 1.341 177.358 176.094 -0.128 0.000 1.314 277 V CA 0.170 62.341 62.300 -0.215 0.000 1.125 277 V CB -0.976 30.681 31.823 -0.276 0.000 0.907 277 V HN 0.906 nan 8.190 nan 0.000 0.434 278 G N 1.034 109.766 108.800 -0.115 0.000 2.225 278 G HA2 -0.259 3.694 3.960 -0.012 0.000 0.264 278 G HA3 -0.259 3.694 3.960 -0.012 0.000 0.264 278 G C -0.124 174.741 174.900 -0.058 0.000 1.060 278 G CA 0.408 45.464 45.100 -0.072 0.000 0.833 278 G HN 0.695 nan 8.290 nan 0.000 0.498 279 D N 0.368 120.730 120.400 -0.065 0.000 2.435 279 D HA 0.414 5.046 4.640 -0.012 0.000 0.230 279 D C 1.639 177.923 176.300 -0.027 0.000 1.215 279 D CA 0.416 54.393 54.000 -0.039 0.000 0.947 279 D CB 0.103 40.884 40.800 -0.031 0.000 1.048 279 D HN 0.231 nan 8.370 nan 0.000 0.512 280 G N 3.148 111.935 108.800 -0.021 0.000 2.509 280 G HA2 -0.237 3.715 3.960 -0.012 0.000 0.218 280 G HA3 -0.237 3.715 3.960 -0.012 0.000 0.218 280 G C 1.195 176.090 174.900 -0.008 0.000 1.124 280 G CA 0.694 45.785 45.100 -0.015 0.000 0.776 280 G HN 0.599 nan 8.290 nan 0.000 0.547 281 E N -0.159 120.037 120.200 -0.006 0.000 2.216 281 E HA 0.068 4.411 4.350 -0.012 0.000 0.192 281 E C 2.295 178.896 176.600 0.001 0.000 0.988 281 E CA 0.383 56.782 56.400 -0.001 0.000 0.834 281 E CB -0.085 29.616 29.700 0.000 0.000 0.772 281 E HN 0.342 nan 8.360 nan 0.000 0.479 282 R N 0.169 120.669 120.500 -0.000 0.000 2.279 282 R HA 0.182 4.515 4.340 -0.012 0.000 0.195 282 R C 2.111 178.412 176.300 0.002 0.000 0.905 282 R CA 0.363 56.466 56.100 0.004 0.000 1.044 282 R CB 0.372 30.677 30.300 0.008 0.000 1.056 282 R HN 0.021 nan 8.270 nan 0.000 0.535 283 V N 0.583 120.493 119.914 -0.006 0.000 2.287 283 V HA -0.272 3.841 4.120 -0.012 0.000 0.248 283 V C 1.998 178.093 176.094 0.003 0.000 1.053 283 V CA 2.072 64.366 62.300 -0.009 0.000 1.027 283 V CB -0.291 31.520 31.823 -0.020 0.000 0.646 283 V HN 0.264 nan 8.190 nan 0.000 0.447 284 S N -0.849 114.855 115.700 0.006 0.000 2.356 284 S HA -0.212 4.251 4.470 -0.012 0.000 0.223 284 S C 2.126 176.739 174.600 0.021 0.000 1.032 284 S CA 1.662 59.870 58.200 0.013 0.000 1.005 284 S CB -0.368 62.838 63.200 0.010 0.000 0.867 284 S HN 0.504 nan 8.310 nan 0.000 0.449 285 R N 1.080 121.591 120.500 0.019 0.000 2.073 285 R HA -0.060 4.273 4.340 -0.012 0.000 0.234 285 R C 2.275 178.595 176.300 0.034 0.000 1.134 285 R CA 1.702 57.817 56.100 0.024 0.000 0.952 285 R CB -0.440 29.871 30.300 0.018 0.000 0.850 285 R HN 0.311 nan 8.270 nan 0.000 0.433 286 S N 0.386 116.104 115.700 0.030 0.000 2.399 286 S HA -0.128 4.335 4.470 -0.012 0.000 0.231 286 S C 1.800 176.443 174.600 0.071 0.000 1.022 286 S CA 1.160 59.386 58.200 0.042 0.000 0.983 286 S CB -0.251 62.961 63.200 0.020 0.000 0.803 286 S HN 0.379 nan 8.310 nan 0.000 0.480 287 R N 1.303 121.838 120.500 0.059 0.000 2.075 287 R HA -0.058 4.275 4.340 -0.012 0.000 0.232 287 R C 2.416 178.784 176.300 0.113 0.000 1.126 287 R CA 1.353 57.506 56.100 0.089 0.000 0.963 287 R CB -0.192 30.142 30.300 0.056 0.000 0.858 287 R HN 0.433 nan 8.270 nan 0.000 0.435 288 E N 0.724 120.967 120.200 0.072 0.000 2.051 288 E HA -0.221 4.121 4.350 -0.012 0.000 0.192 288 E C 1.637 178.273 176.600 0.060 0.000 0.991 288 E CA 1.397 57.831 56.400 0.058 0.000 0.799 288 E CB 0.122 29.846 29.700 0.039 0.000 0.748 288 E HN 0.309 nan 8.360 nan 0.000 0.449 289 K N -0.231 120.208 120.400 0.066 0.000 2.057 289 K HA -0.187 4.125 4.320 -0.012 0.000 0.207 289 K C 2.405 179.048 176.600 0.072 0.000 1.049 289 K CA 1.319 57.640 56.287 0.058 0.000 0.931 289 K CB -0.524 32.007 32.500 0.051 0.000 0.714 289 K HN 0.357 nan 8.250 nan 0.000 0.440 290 H N 0.925 120.017 119.070 0.037 0.000 2.321 290 H HA -0.077 4.472 4.556 -0.012 0.000 0.300 290 H C 1.868 177.230 175.328 0.056 0.000 1.087 290 H CA 1.700 57.781 56.048 0.055 0.000 1.319 290 H CB 0.131 29.943 29.762 0.084 0.000 1.379 290 H HN 0.183 nan 8.280 nan 0.000 0.501 291 A N 1.441 124.251 122.820 -0.017 0.000 1.908 291 A HA -0.110 4.203 4.320 -0.012 0.000 0.218 291 A C 2.882 180.419 177.584 -0.078 0.000 1.181 291 A CA 1.337 53.335 52.037 -0.065 0.000 0.627 291 A CB -0.860 18.163 19.000 0.038 0.000 0.818 291 A HN 0.439 nan 8.150 nan 0.000 0.445 292 L N -1.299 119.906 121.223 -0.030 0.000 2.056 292 L HA -0.152 4.181 4.340 -0.012 0.000 0.207 292 L C 2.542 179.408 176.870 -0.008 0.000 1.078 292 L CA 1.067 55.903 54.840 -0.006 0.000 0.749 292 L CB -0.465 41.603 42.059 0.015 0.000 0.901 292 L HN 0.438 nan 8.230 nan 0.000 0.433 293 L N 0.101 121.303 121.223 -0.036 0.000 2.093 293 L HA -0.191 4.142 4.340 -0.012 0.000 0.208 293 L C 2.434 179.291 176.870 -0.022 0.000 1.085 293 L CA 1.693 56.529 54.840 -0.006 0.000 0.755 293 L CB -0.611 41.425 42.059 -0.038 0.000 0.904 293 L HN 0.272 nan 8.230 nan 0.000 0.435 294 E N -0.894 119.198 120.200 -0.181 0.000 2.051 294 E HA -0.199 4.144 4.350 -0.012 0.000 0.192 294 E C 2.082 178.654 176.600 -0.047 0.000 0.991 294 E CA 1.190 57.488 56.400 -0.169 0.000 0.799 294 E CB -0.441 29.052 29.700 -0.345 0.000 0.748 294 E HN 0.581 nan 8.360 nan 0.000 0.449 295 G N 0.745 109.521 108.800 -0.039 0.000 2.418 295 G HA2 -0.274 3.679 3.960 -0.012 0.000 0.217 295 G HA3 -0.274 3.679 3.960 -0.012 0.000 0.217 295 G C 1.658 176.573 174.900 0.025 0.000 1.158 295 G CA 0.770 45.868 45.100 -0.004 0.000 0.771 295 G HN 0.186 nan 8.290 nan 0.000 0.545 296 R N -0.328 120.207 120.500 0.059 0.000 2.092 296 R HA -0.019 4.314 4.340 -0.012 0.000 0.231 296 R C 2.856 179.174 176.300 0.030 0.000 1.119 296 R CA 1.576 57.724 56.100 0.080 0.000 0.970 296 R CB -0.549 29.879 30.300 0.212 0.000 0.864 296 R HN 0.285 nan 8.270 nan 0.000 0.440 297 T N 1.060 115.684 114.554 0.117 0.000 2.708 297 T HA -0.121 4.222 4.350 -0.012 0.000 0.266 297 T C 1.645 176.422 174.700 0.130 0.000 1.037 297 T CA 1.251 63.429 62.100 0.130 0.000 1.146 297 T CB -0.021 68.945 68.868 0.164 0.000 0.865 297 T HN 0.258 nan 8.240 nan 0.000 0.435 298 K N 0.585 121.036 120.400 0.085 0.000 2.057 298 K HA -0.092 4.221 4.320 -0.012 0.000 0.206 298 K C 2.447 179.077 176.600 0.050 0.000 1.050 298 K CA 1.179 57.511 56.287 0.074 0.000 0.935 298 K CB -0.125 32.396 32.500 0.036 0.000 0.715 298 K HN 0.211 nan 8.250 nan 0.000 0.439 299 E N 1.388 121.606 120.200 0.030 0.000 2.085 299 E HA -0.197 4.146 4.350 -0.012 0.000 0.194 299 E C 1.816 178.421 176.600 0.008 0.000 0.994 299 E CA 0.872 57.294 56.400 0.036 0.000 0.801 299 E CB -0.175 29.536 29.700 0.018 0.000 0.743 299 E HN 0.109 nan 8.360 nan 0.000 0.453 300 L N -0.045 121.142 121.223 -0.061 0.000 2.046 300 L HA 0.015 4.347 4.340 -0.012 0.000 0.208 300 L C 2.187 178.921 176.870 -0.227 0.000 1.077 300 L CA 2.438 57.200 54.840 -0.131 0.000 0.747 300 L CB -1.128 40.794 42.059 -0.228 0.000 0.896 300 L HN 0.242 nan 8.230 nan 0.000 0.432 301 G N -1.761 106.838 108.800 -0.334 0.000 2.442 301 G HA2 -0.382 3.571 3.960 -0.012 0.000 0.219 301 G HA3 -0.382 3.571 3.960 -0.012 0.000 0.219 301 G C 1.572 176.351 174.900 -0.201 0.000 1.141 301 G CA 1.028 45.767 45.100 -0.602 0.000 0.763 301 G HN 0.517 nan 8.290 nan 0.000 0.554 302 Y N 1.868 122.072 120.300 -0.160 0.000 2.242 302 Y HA -0.073 4.472 4.550 -0.010 0.000 0.291 302 Y C 3.086 178.925 175.900 -0.101 0.000 1.137 302 Y CA 1.820 59.859 58.100 -0.102 0.000 1.181 302 Y CB -0.457 37.959 38.460 -0.073 0.000 0.989 302 Y HN 0.188 nan 8.280 nan 0.000 0.527 303 T N -0.391 114.055 114.554 -0.179 0.000 2.684 303 T HA -0.200 4.143 4.350 -0.012 0.000 0.267 303 T C 2.112 176.707 174.700 -0.174 0.000 1.036 303 T CA 1.833 63.793 62.100 -0.234 0.000 1.148 303 T CB -0.795 68.018 68.868 -0.091 0.000 0.863 303 T HN 0.181 nan 8.240 nan 0.000 0.436 304 V N 1.648 121.520 119.914 -0.070 0.000 2.332 304 V HA -0.209 3.904 4.120 -0.012 0.000 0.248 304 V C 2.504 178.648 176.094 0.083 0.000 1.055 304 V CA 1.880 64.240 62.300 0.099 0.000 1.038 304 V CB -0.558 31.227 31.823 -0.065 0.000 0.651 304 V HN 0.480 nan 8.190 nan 0.000 0.450 305 K N 0.183 120.516 120.400 -0.112 0.000 2.057 305 K HA -0.226 4.087 4.320 -0.012 0.000 0.207 305 K C 2.230 178.699 176.600 -0.220 0.000 1.049 305 K CA 1.681 57.891 56.287 -0.129 0.000 0.931 305 K CB -0.140 32.278 32.500 -0.137 0.000 0.714 305 K HN 0.400 nan 8.250 nan 0.000 0.440 306 K N -0.594 119.543 120.400 -0.438 0.000 2.057 306 K HA -0.155 4.158 4.320 -0.012 0.000 0.206 306 K C 2.089 178.525 176.600 -0.273 0.000 1.050 306 K CA 1.763 57.802 56.287 -0.412 0.000 0.935 306 K CB -0.250 31.912 32.500 -0.563 0.000 0.715 306 K HN 0.392 nan 8.250 nan 0.000 0.439 307 H N 0.259 119.207 119.070 -0.204 0.000 2.387 307 H HA -0.120 4.428 4.556 -0.013 0.000 0.299 307 H C 2.020 177.061 175.328 -0.478 0.000 1.090 307 H CA 1.013 56.888 56.048 -0.288 0.000 1.332 307 H CB 0.100 29.739 29.762 -0.204 0.000 1.386 307 H HN 0.014 nan 8.280 nan 0.000 0.516 308 L N 1.121 122.202 121.223 -0.237 0.000 2.012 308 L HA -0.234 4.099 4.340 -0.012 0.000 0.210 308 L C 2.000 178.783 176.870 -0.145 0.000 1.073 308 L CA 1.694 56.397 54.840 -0.230 0.000 0.748 308 L CB -0.555 41.560 42.059 0.094 0.000 0.891 308 L HN 0.272 nan 8.230 nan 0.000 0.431 309 Q N -0.883 118.857 119.800 -0.101 0.000 2.096 309 Q HA -0.263 4.070 4.340 -0.012 0.000 0.204 309 Q C 1.952 177.910 176.000 -0.069 0.000 0.982 309 Q CA 1.867 57.628 55.803 -0.070 0.000 0.850 309 Q CB -0.296 28.398 28.738 -0.073 0.000 0.901 309 Q HN 0.649 nan 8.270 nan 0.000 0.422 310 D N 0.489 120.832 120.400 -0.096 0.000 2.084 310 D HA -0.162 4.471 4.640 -0.012 0.000 0.194 310 D C 1.772 178.047 176.300 -0.040 0.000 0.990 310 D CA 1.159 55.121 54.000 -0.064 0.000 0.826 310 D CB -0.141 40.624 40.800 -0.059 0.000 0.971 310 D HN 0.140 nan 8.370 nan 0.000 0.453 311 L N -0.039 121.124 121.223 -0.099 0.000 2.046 311 L HA -0.149 4.184 4.340 -0.012 0.000 0.208 311 L C 2.690 179.610 176.870 0.083 0.000 1.077 311 L CA 1.156 55.989 54.840 -0.012 0.000 0.747 311 L CB -0.448 41.462 42.059 -0.249 0.000 0.896 311 L HN 0.038 nan 8.230 nan 0.000 0.432 312 S N -0.043 115.664 115.700 0.012 0.000 2.356 312 S HA -0.148 4.315 4.470 -0.012 0.000 0.223 312 S C 2.020 176.638 174.600 0.030 0.000 1.032 312 S CA 1.339 59.562 58.200 0.038 0.000 1.005 312 S CB -0.698 62.514 63.200 0.019 0.000 0.867 312 S HN 0.616 nan 8.310 nan 0.000 0.449 313 G N 1.468 110.275 108.800 0.012 0.000 2.418 313 G HA2 -0.174 3.779 3.960 -0.012 0.000 0.217 313 G HA3 -0.174 3.779 3.960 -0.012 0.000 0.217 313 G C 1.492 176.396 174.900 0.006 0.000 1.158 313 G CA 0.327 45.432 45.100 0.009 0.000 0.771 313 G HN 0.379 nan 8.290 nan 0.000 0.545 314 R N -0.700 119.808 120.500 0.014 0.000 2.092 314 R HA 0.051 4.383 4.340 -0.012 0.000 0.231 314 R C 2.398 178.656 176.300 -0.070 0.000 1.119 314 R CA 0.854 56.953 56.100 -0.002 0.000 0.970 314 R CB -0.357 29.970 30.300 0.045 0.000 0.864 314 R HN 0.369 nan 8.270 nan 0.000 0.440 315 I N 0.515 121.030 120.570 -0.092 0.000 2.394 315 I HA -0.204 3.959 4.170 -0.012 0.000 0.251 315 I C 2.317 178.346 176.117 -0.147 0.000 1.136 315 I CA 1.240 62.393 61.300 -0.244 0.000 1.425 315 I CB -0.237 37.567 38.000 -0.327 0.000 1.079 315 I HN -0.006 nan 8.210 nan 0.000 0.425 316 S N 0.294 115.967 115.700 -0.044 0.000 2.368 316 S HA -0.164 4.299 4.470 -0.012 0.000 0.224 316 S C 2.260 176.870 174.600 0.017 0.000 1.029 316 S CA 1.181 59.400 58.200 0.032 0.000 0.988 316 S CB -0.233 63.020 63.200 0.089 0.000 0.838 316 S HN 0.459 nan 8.310 nan 0.000 0.462 317 R N 0.509 121.003 120.500 -0.010 0.000 2.148 317 R HA 0.105 4.438 4.340 -0.012 0.000 0.223 317 R C 2.532 178.797 176.300 -0.058 0.000 1.088 317 R CA 1.030 57.124 56.100 -0.010 0.000 0.985 317 R CB -0.416 29.879 30.300 -0.009 0.000 0.880 317 R HN 0.490 nan 8.270 nan 0.000 0.451 318 A N 1.140 123.895 122.820 -0.108 0.000 1.929 318 A HA -0.118 4.195 4.320 -0.012 0.000 0.216 318 A C 2.033 179.500 177.584 -0.194 0.000 1.176 318 A CA 0.955 52.906 52.037 -0.143 0.000 0.628 318 A CB -0.182 18.705 19.000 -0.187 0.000 0.816 318 A HN 0.176 nan 8.150 nan 0.000 0.444 319 R N -1.327 118.999 120.500 -0.290 0.000 2.090 319 R HA 0.037 4.370 4.340 -0.012 0.000 0.228 319 R C 0.396 176.353 176.300 -0.572 0.000 1.110 319 R CA 1.014 56.809 56.100 -0.509 0.000 0.973 319 R CB -0.108 29.733 30.300 -0.765 0.000 0.869 319 R HN 0.593 nan 8.270 nan 0.000 0.440 320 H N 0.000 119.042 119.070 -0.046 0.000 2.539 320 H HA 0.000 4.543 4.556 -0.022 0.000 0.296 320 H CA 0.000 56.027 56.048 -0.035 0.000 1.023 320 H CB 0.000 29.744 29.762 -0.030 0.000 1.292 320 H HN 0.000 nan 8.280 nan 0.000 0.496