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 1qc7_1_B DATA FIRST_RESID 235 DATA SEQUENCE MFVFEDILKL DDRSIQLVLR EVDTRDLALA LKGASDELKE KIFKNMSKRA DATA SEQUENCE AALLKDELEY MGPVRLKDVE EAQQKIINII RRLEEAGEIV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 235 M C 0.000 176.377 176.300 0.128 0.000 1.140 235 M CA 0.000 55.357 55.300 0.095 0.000 0.988 235 M CB 0.000 32.639 32.600 0.065 0.000 1.302 236 F N 4.051 124.012 119.950 0.019 0.000 2.404 236 F HA 0.686 5.212 4.527 -0.002 0.000 0.354 236 F C -0.282 175.543 175.800 0.041 0.000 1.122 236 F CA -0.191 57.822 58.000 0.022 0.000 1.080 236 F CB 1.198 40.209 39.000 0.018 0.000 1.131 236 F HN 0.558 nan 8.300 nan 0.000 0.471 237 V N 3.476 123.301 119.914 -0.148 0.000 3.096 237 V HA 0.410 4.526 4.120 -0.006 0.000 0.319 237 V C 0.794 176.883 176.094 -0.009 0.000 1.103 237 V CA -0.599 61.703 62.300 0.003 0.000 1.016 237 V CB 1.368 33.181 31.823 -0.015 0.000 1.090 237 V HN 0.868 nan 8.190 nan 0.000 0.449 238 F N 0.120 120.060 119.950 -0.018 0.000 2.126 238 F HA -0.088 4.434 4.527 -0.007 0.000 0.299 238 F C 2.467 178.233 175.800 -0.057 0.000 1.096 238 F CA 2.058 60.064 58.000 0.010 0.000 1.255 238 F CB 0.243 39.262 39.000 0.032 0.000 0.997 238 F HN 0.666 nan 8.300 nan 0.000 0.479 239 E N 0.078 120.254 120.200 -0.040 0.000 2.333 239 E HA -0.184 4.163 4.350 -0.006 0.000 0.198 239 E C 1.361 177.817 176.600 -0.239 0.000 1.007 239 E CA 0.817 57.144 56.400 -0.122 0.000 0.845 239 E CB -0.487 29.182 29.700 -0.052 0.000 0.766 239 E HN 0.519 nan 8.360 nan 0.000 0.507 240 D N 0.196 120.348 120.400 -0.413 0.000 2.378 240 D HA -0.031 4.606 4.640 -0.006 0.000 0.227 240 D C 1.652 177.721 176.300 -0.387 0.000 1.012 240 D CA 0.186 53.851 54.000 -0.558 0.000 0.905 240 D CB 0.039 40.144 40.800 -1.158 0.000 0.895 240 D HN 0.294 nan 8.370 nan 0.000 0.532 241 I N 0.249 120.648 120.570 -0.286 0.000 2.928 241 I HA -0.134 4.033 4.170 -0.006 0.000 0.266 241 I C 2.007 178.059 176.117 -0.107 0.000 1.234 241 I CA 0.281 61.505 61.300 -0.126 0.000 1.483 241 I CB 0.079 37.904 38.000 -0.292 0.000 1.097 241 I HN -0.046 nan 8.210 nan 0.000 0.455 242 L N 1.310 122.455 121.223 -0.130 0.000 2.549 242 L HA -0.162 4.174 4.340 -0.006 0.000 0.230 242 L C 2.247 179.086 176.870 -0.052 0.000 1.162 242 L CA 1.102 55.894 54.840 -0.079 0.000 0.834 242 L CB -0.315 41.700 42.059 -0.074 0.000 0.947 242 L HN 0.360 nan 8.230 nan 0.000 0.452 243 K N -0.824 119.547 120.400 -0.049 0.000 2.374 243 K HA 0.189 4.505 4.320 -0.006 0.000 0.202 243 K C 0.400 177.008 176.600 0.015 0.000 1.040 243 K CA -0.201 56.075 56.287 -0.018 0.000 1.085 243 K CB 0.412 32.895 32.500 -0.028 0.000 0.873 243 K HN 0.166 nan 8.250 nan 0.000 0.539 244 L N 3.152 124.390 121.223 0.025 0.000 2.399 244 L HA 0.196 4.532 4.340 -0.006 0.000 0.266 244 L C 0.065 176.941 176.870 0.010 0.000 1.114 244 L CA -0.937 53.923 54.840 0.033 0.000 0.804 244 L CB 0.795 42.879 42.059 0.042 0.000 1.146 244 L HN 0.287 nan 8.230 nan 0.000 0.451 245 D N -0.179 120.226 120.400 0.008 0.000 2.387 245 D HA 0.021 4.657 4.640 -0.006 0.000 0.251 245 D C 0.391 176.691 176.300 0.000 0.000 1.141 245 D CA -0.520 53.482 54.000 0.003 0.000 0.987 245 D CB 0.721 41.523 40.800 0.004 0.000 1.116 245 D HN 0.374 nan 8.370 nan 0.000 0.491 246 D N -0.223 120.177 120.400 0.001 0.000 2.157 246 D HA -0.244 4.392 4.640 -0.006 0.000 0.191 246 D C 1.820 178.118 176.300 -0.002 0.000 1.004 246 D CA 1.471 55.472 54.000 0.001 0.000 0.854 246 D CB -0.158 40.644 40.800 0.004 0.000 0.936 246 D HN 0.554 nan 8.370 nan 0.000 0.446 247 R N 0.587 121.086 120.500 -0.002 0.000 2.081 247 R HA -0.089 4.247 4.340 -0.006 0.000 0.235 247 R C 2.224 178.519 176.300 -0.007 0.000 1.131 247 R CA 1.491 57.589 56.100 -0.004 0.000 0.960 247 R CB -0.101 30.196 30.300 -0.004 0.000 0.856 247 R HN -0.001 nan 8.270 nan 0.000 0.436 248 S N 0.754 116.449 115.700 -0.007 0.000 2.382 248 S HA -0.060 4.406 4.470 -0.006 0.000 0.228 248 S C 1.863 176.455 174.600 -0.014 0.000 1.027 248 S CA 1.130 59.323 58.200 -0.011 0.000 0.991 248 S CB -0.109 63.086 63.200 -0.008 0.000 0.823 248 S HN 0.328 nan 8.310 nan 0.000 0.469 249 I N 1.312 121.875 120.570 -0.012 0.000 2.394 249 I HA -0.202 3.964 4.170 -0.006 0.000 0.251 249 I C 2.434 178.540 176.117 -0.018 0.000 1.136 249 I CA 1.137 62.426 61.300 -0.018 0.000 1.425 249 I CB -0.368 37.621 38.000 -0.018 0.000 1.079 249 I HN 0.371 nan 8.210 nan 0.000 0.425 250 Q N 0.385 120.177 119.800 -0.014 0.000 2.172 250 Q HA -0.079 4.258 4.340 -0.006 0.000 0.200 250 Q C 2.329 178.320 176.000 -0.014 0.000 0.964 250 Q CA 1.042 56.837 55.803 -0.014 0.000 0.855 250 Q CB 0.084 28.817 28.738 -0.009 0.000 0.918 250 Q HN 0.507 nan 8.270 nan 0.000 0.444 251 L N -0.224 120.990 121.223 -0.015 0.000 2.217 251 L HA -0.121 4.215 4.340 -0.006 0.000 0.211 251 L C 2.042 178.902 176.870 -0.018 0.000 1.107 251 L CA 0.514 55.345 54.840 -0.016 0.000 0.783 251 L CB -0.063 41.986 42.059 -0.017 0.000 0.919 251 L HN 0.124 nan 8.230 nan 0.000 0.442 252 V N -0.254 119.649 119.914 -0.018 0.000 2.379 252 V HA -0.199 3.917 4.120 -0.006 0.000 0.243 252 V C 2.278 178.365 176.094 -0.010 0.000 1.035 252 V CA 1.065 63.356 62.300 -0.015 0.000 1.035 252 V CB -0.168 31.646 31.823 -0.015 0.000 0.673 252 V HN 0.314 nan 8.190 nan 0.000 0.457 253 L N 0.100 121.313 121.223 -0.015 0.000 2.187 253 L HA -0.209 4.127 4.340 -0.006 0.000 0.213 253 L C 2.657 179.517 176.870 -0.018 0.000 1.100 253 L CA 1.664 56.492 54.840 -0.020 0.000 0.765 253 L CB -0.569 41.470 42.059 -0.033 0.000 0.904 253 L HN 0.313 nan 8.230 nan 0.000 0.437 254 R N 0.212 120.703 120.500 -0.016 0.000 2.092 254 R HA -0.143 4.193 4.340 -0.006 0.000 0.231 254 R C 1.947 178.240 176.300 -0.012 0.000 1.119 254 R CA 1.221 57.313 56.100 -0.014 0.000 0.970 254 R CB 0.072 30.364 30.300 -0.013 0.000 0.864 254 R HN 0.299 nan 8.270 nan 0.000 0.440 255 E N 0.097 120.291 120.200 -0.010 0.000 2.371 255 E HA 0.015 4.361 4.350 -0.006 0.000 0.194 255 E C 0.127 176.725 176.600 -0.004 0.000 1.012 255 E CA 0.262 56.657 56.400 -0.008 0.000 0.860 255 E CB 0.385 30.080 29.700 -0.009 0.000 0.811 255 E HN 0.123 nan 8.360 nan 0.000 0.502 256 V N 3.786 123.698 119.914 -0.002 0.000 2.539 256 V HA 0.059 4.175 4.120 -0.006 0.000 0.292 256 V C 0.249 176.339 176.094 -0.006 0.000 1.045 256 V CA -0.931 61.370 62.300 0.002 0.000 0.945 256 V CB 1.579 33.410 31.823 0.014 0.000 0.993 256 V HN 0.111 nan 8.190 nan 0.000 0.464 257 D N 2.418 122.814 120.400 -0.006 0.000 2.383 257 D HA 0.119 4.756 4.640 -0.006 0.000 0.248 257 D C 1.066 177.357 176.300 -0.014 0.000 1.170 257 D CA -0.302 53.691 54.000 -0.012 0.000 0.977 257 D CB 0.995 41.788 40.800 -0.012 0.000 1.120 257 D HN 0.396 nan 8.370 nan 0.000 0.481 258 T N -0.124 114.418 114.554 -0.019 0.000 2.720 258 T HA -0.210 4.137 4.350 -0.006 0.000 0.268 258 T C 1.691 176.384 174.700 -0.012 0.000 1.037 258 T CA 1.922 64.010 62.100 -0.021 0.000 1.144 258 T CB -0.212 68.640 68.868 -0.028 0.000 0.864 258 T HN 0.393 nan 8.240 nan 0.000 0.444 259 R N 1.513 122.008 120.500 -0.008 0.000 2.075 259 R HA -0.058 4.278 4.340 -0.006 0.000 0.232 259 R C 1.876 178.176 176.300 0.000 0.000 1.126 259 R CA 1.554 57.656 56.100 0.003 0.000 0.963 259 R CB -0.827 29.477 30.300 0.007 0.000 0.858 259 R HN 0.260 nan 8.270 nan 0.000 0.435 260 D N -0.079 120.318 120.400 -0.005 0.000 2.144 260 D HA -0.135 4.501 4.640 -0.006 0.000 0.200 260 D C 1.706 178.003 176.300 -0.007 0.000 0.978 260 D CA 0.872 54.866 54.000 -0.009 0.000 0.833 260 D CB -0.154 40.644 40.800 -0.004 0.000 0.961 260 D HN 0.158 nan 8.370 nan 0.000 0.470 261 L N 0.847 122.070 121.223 -0.000 0.000 2.072 261 L HA 0.021 4.357 4.340 -0.006 0.000 0.205 261 L C 2.131 179.001 176.870 0.001 0.000 1.079 261 L CA 1.362 56.205 54.840 0.005 0.000 0.752 261 L CB -0.828 41.217 42.059 -0.023 0.000 0.906 261 L HN -0.055 nan 8.230 nan 0.000 0.436 262 A N -0.641 122.180 122.820 0.001 0.000 1.877 262 A HA -0.172 4.144 4.320 -0.006 0.000 0.216 262 A C 2.283 179.877 177.584 0.018 0.000 1.186 262 A CA 1.938 53.988 52.037 0.021 0.000 0.620 262 A CB -0.861 18.160 19.000 0.035 0.000 0.822 262 A HN 0.448 nan 8.150 nan 0.000 0.443 263 L N -0.758 120.464 121.223 -0.001 0.000 2.017 263 L HA -0.212 4.124 4.340 -0.006 0.000 0.208 263 L C 3.146 179.980 176.870 -0.061 0.000 1.073 263 L CA 1.141 55.967 54.840 -0.022 0.000 0.745 263 L CB -0.554 41.485 42.059 -0.033 0.000 0.894 263 L HN 0.448 nan 8.230 nan 0.000 0.432 264 A N -0.008 122.757 122.820 -0.092 0.000 1.883 264 A HA -0.209 4.107 4.320 -0.006 0.000 0.217 264 A C 2.205 179.737 177.584 -0.086 0.000 1.186 264 A CA 1.621 53.532 52.037 -0.210 0.000 0.624 264 A CB -0.839 18.047 19.000 -0.190 0.000 0.822 264 A HN 0.392 nan 8.150 nan 0.000 0.444 265 L N -1.143 120.109 121.223 0.049 0.000 2.362 265 L HA -0.109 4.228 4.340 -0.006 0.000 0.219 265 L C 2.314 179.240 176.870 0.093 0.000 1.134 265 L CA 1.070 55.984 54.840 0.123 0.000 0.807 265 L CB -0.259 41.872 42.059 0.119 0.000 0.927 265 L HN 0.365 nan 8.230 nan 0.000 0.447 266 K N -0.172 120.253 120.400 0.042 0.000 2.439 266 K HA -0.014 4.302 4.320 -0.006 0.000 0.197 266 K C 1.398 178.010 176.600 0.020 0.000 1.041 266 K CA 0.711 57.019 56.287 0.034 0.000 0.970 266 K CB 0.092 32.603 32.500 0.018 0.000 0.773 266 K HN 0.310 nan 8.250 nan 0.000 0.479 267 G N -0.261 108.539 108.800 0.000 0.000 3.899 267 G HA2 0.390 4.347 3.960 -0.006 0.000 0.293 267 G HA3 0.390 4.347 3.960 -0.006 0.000 0.293 267 G C -0.446 174.495 174.900 0.067 0.000 1.054 267 G CA -0.233 44.863 45.100 -0.005 0.000 0.846 267 G HN 0.186 nan 8.290 nan 0.000 0.525 268 A N 0.467 123.361 122.820 0.123 0.000 2.330 268 A HA 0.819 5.135 4.320 -0.006 0.000 0.329 268 A C 0.613 178.268 177.584 0.120 0.000 1.135 268 A CA -0.199 51.949 52.037 0.185 0.000 0.817 268 A CB 1.094 20.251 19.000 0.261 0.000 1.269 268 A HN 0.715 nan 8.150 nan 0.000 0.469 269 S N 0.407 116.169 115.700 0.104 0.000 2.608 269 S HA 0.168 4.634 4.470 -0.006 0.000 0.261 269 S C 0.092 174.734 174.600 0.070 0.000 1.314 269 S CA -0.001 58.239 58.200 0.068 0.000 0.992 269 S CB 0.459 63.688 63.200 0.047 0.000 0.935 269 S HN 0.585 nan 8.310 nan 0.000 0.564 270 D N 1.060 121.491 120.400 0.051 0.000 2.178 270 D HA -0.101 4.535 4.640 -0.006 0.000 0.201 270 D C 1.935 178.265 176.300 0.051 0.000 0.980 270 D CA 1.323 55.352 54.000 0.049 0.000 0.842 270 D CB -0.227 40.590 40.800 0.027 0.000 0.948 270 D HN 0.837 nan 8.370 nan 0.000 0.472 271 E N 0.353 120.576 120.200 0.038 0.000 2.427 271 E HA -0.093 4.253 4.350 -0.006 0.000 0.196 271 E C 2.006 178.628 176.600 0.038 0.000 1.028 271 E CA 0.193 56.612 56.400 0.032 0.000 0.864 271 E CB -0.214 29.496 29.700 0.015 0.000 0.813 271 E HN 0.245 nan 8.360 nan 0.000 0.514 272 L N 1.045 122.296 121.223 0.047 0.000 2.249 272 L HA 0.107 4.443 4.340 -0.006 0.000 0.207 272 L C 2.034 178.956 176.870 0.086 0.000 1.090 272 L CA 1.332 56.193 54.840 0.034 0.000 0.802 272 L CB -0.100 41.967 42.059 0.013 0.000 0.947 272 L HN -0.166 nan 8.230 nan 0.000 0.453 273 K N -0.281 120.203 120.400 0.141 0.000 2.057 273 K HA -0.136 4.180 4.320 -0.006 0.000 0.206 273 K C 1.878 178.683 176.600 0.340 0.000 1.050 273 K CA 1.684 58.124 56.287 0.256 0.000 0.935 273 K CB -0.015 32.647 32.500 0.270 0.000 0.715 273 K HN 0.448 nan 8.250 nan 0.000 0.439 274 E N 0.657 120.973 120.200 0.193 0.000 2.106 274 E HA -0.207 4.140 4.350 -0.006 0.000 0.192 274 E C 1.964 178.652 176.600 0.147 0.000 0.984 274 E CA 1.018 57.512 56.400 0.156 0.000 0.806 274 E CB 0.062 29.802 29.700 0.067 0.000 0.750 274 E HN 0.161 nan 8.360 nan 0.000 0.458 275 K N 1.246 121.704 120.400 0.097 0.000 2.057 275 K HA -0.127 4.189 4.320 -0.006 0.000 0.207 275 K C 1.953 178.586 176.600 0.055 0.000 1.049 275 K CA 1.092 57.412 56.287 0.056 0.000 0.931 275 K CB -0.059 32.453 32.500 0.019 0.000 0.714 275 K HN 0.028 nan 8.250 nan 0.000 0.440 276 I N -0.081 120.520 120.570 0.051 0.000 2.252 276 I HA -0.198 3.968 4.170 -0.006 0.000 0.245 276 I C 1.770 177.869 176.117 -0.029 0.000 1.102 276 I CA 1.009 62.299 61.300 -0.017 0.000 1.385 276 I CB -0.160 37.801 38.000 -0.065 0.000 1.064 276 I HN 0.124 nan 8.210 nan 0.000 0.414 277 F N 1.523 121.483 119.950 0.017 0.000 2.216 277 F HA -0.231 4.294 4.527 -0.004 0.000 0.300 277 F C 2.433 178.239 175.800 0.011 0.000 1.085 277 F CA 1.521 59.531 58.000 0.016 0.000 1.326 277 F CB -0.256 38.755 39.000 0.017 0.000 1.027 277 F HN 0.059 nan 8.300 nan 0.000 0.497 278 K N -0.370 120.140 120.400 0.184 0.000 2.555 278 K HA -0.046 4.271 4.320 -0.006 0.000 0.193 278 K C 0.853 177.491 176.600 0.063 0.000 1.032 278 K CA 1.147 57.498 56.287 0.107 0.000 1.004 278 K CB -0.277 32.267 32.500 0.075 0.000 0.804 278 K HN 0.211 nan 8.250 nan 0.000 0.496 279 N N 0.781 119.508 118.700 0.045 0.000 2.184 279 N HA 0.129 4.865 4.740 -0.006 0.000 0.206 279 N C -0.196 175.315 175.510 0.002 0.000 1.151 279 N CA 0.053 53.112 53.050 0.015 0.000 0.878 279 N CB 0.519 39.005 38.487 -0.001 0.000 1.014 279 N HN 0.405 nan 8.380 nan 0.000 0.512 280 M N -0.021 119.583 119.600 0.007 0.000 2.456 280 M HA 0.468 4.944 4.480 -0.006 0.000 0.324 280 M C 0.388 176.706 176.300 0.030 0.000 1.124 280 M CA -0.824 54.472 55.300 -0.006 0.000 0.959 280 M CB 1.821 34.383 32.600 -0.063 0.000 1.692 280 M HN -0.178 nan 8.290 nan 0.000 0.444 281 S N 1.290 117.002 115.700 0.021 0.000 2.553 281 S HA 0.011 4.477 4.470 -0.006 0.000 0.271 281 S C 0.830 175.460 174.600 0.050 0.000 1.362 281 S CA 0.163 58.382 58.200 0.030 0.000 1.010 281 S CB 0.694 63.905 63.200 0.018 0.000 0.865 281 S HN 1.020 nan 8.310 nan 0.000 0.543 282 K N 0.802 121.230 120.400 0.047 0.000 2.152 282 K HA -0.161 4.155 4.320 -0.006 0.000 0.206 282 K C 2.382 179.014 176.600 0.053 0.000 1.048 282 K CA 1.402 57.721 56.287 0.054 0.000 0.933 282 K CB -0.137 32.385 32.500 0.037 0.000 0.721 282 K HN 0.758 nan 8.250 nan 0.000 0.447 283 R N -0.266 120.257 120.500 0.039 0.000 2.112 283 R HA 0.034 4.370 4.340 -0.006 0.000 0.216 283 R C 2.142 178.462 176.300 0.033 0.000 1.080 283 R CA 0.964 57.083 56.100 0.032 0.000 0.996 283 R CB -0.172 30.140 30.300 0.019 0.000 0.902 283 R HN 0.194 nan 8.270 nan 0.000 0.449 284 A N 1.070 123.906 122.820 0.027 0.000 1.908 284 A HA -0.115 4.201 4.320 -0.006 0.000 0.218 284 A C 2.300 179.901 177.584 0.028 0.000 1.181 284 A CA 1.752 53.796 52.037 0.012 0.000 0.627 284 A CB -0.733 18.264 19.000 -0.005 0.000 0.818 284 A HN 0.514 nan 8.150 nan 0.000 0.445 285 A N -0.665 122.201 122.820 0.077 0.000 2.067 285 A HA 0.290 4.606 4.320 -0.006 0.000 0.219 285 A C 2.325 180.016 177.584 0.178 0.000 1.158 285 A CA 1.698 53.847 52.037 0.186 0.000 0.661 285 A CB -0.628 18.573 19.000 0.336 0.000 0.801 285 A HN 0.938 nan 8.150 nan 0.000 0.452 286 A N -0.777 122.105 122.820 0.103 0.000 1.935 286 A HA 0.157 4.474 4.320 -0.006 0.000 0.214 286 A C 1.957 179.577 177.584 0.060 0.000 1.178 286 A CA 1.304 53.388 52.037 0.077 0.000 0.640 286 A CB -0.444 18.587 19.000 0.052 0.000 0.825 286 A HN 0.485 nan 8.150 nan 0.000 0.447 287 L N -0.602 120.646 121.223 0.042 0.000 2.201 287 L HA -0.042 4.294 4.340 -0.006 0.000 0.212 287 L C 2.107 178.992 176.870 0.025 0.000 1.105 287 L CA 1.485 56.337 54.840 0.020 0.000 0.775 287 L CB -0.548 41.513 42.059 0.003 0.000 0.913 287 L HN 0.395 nan 8.230 nan 0.000 0.440 288 L N -1.177 120.072 121.223 0.043 0.000 2.131 288 L HA -0.063 4.273 4.340 -0.006 0.000 0.206 288 L C 2.303 179.231 176.870 0.098 0.000 1.087 288 L CA 1.521 56.391 54.840 0.049 0.000 0.767 288 L CB -0.741 41.326 42.059 0.014 0.000 0.917 288 L HN 0.049 nan 8.230 nan 0.000 0.441 289 K N 0.185 120.660 120.400 0.125 0.000 2.057 289 K HA -0.138 4.179 4.320 -0.006 0.000 0.207 289 K C 1.826 178.481 176.600 0.092 0.000 1.049 289 K CA 1.457 57.817 56.287 0.121 0.000 0.931 289 K CB -0.663 31.899 32.500 0.103 0.000 0.714 289 K HN 0.377 nan 8.250 nan 0.000 0.440 290 D N 0.804 121.248 120.400 0.073 0.000 2.092 290 D HA -0.185 4.451 4.640 -0.006 0.000 0.193 290 D C 1.955 178.313 176.300 0.096 0.000 0.994 290 D CA 1.300 55.341 54.000 0.069 0.000 0.828 290 D CB -0.171 40.649 40.800 0.032 0.000 0.963 290 D HN 0.240 nan 8.370 nan 0.000 0.450 291 E N 0.667 120.906 120.200 0.066 0.000 2.033 291 E HA -0.150 4.196 4.350 -0.006 0.000 0.199 291 E C 2.259 178.945 176.600 0.144 0.000 1.011 291 E CA 0.903 57.354 56.400 0.086 0.000 0.815 291 E CB -0.564 29.160 29.700 0.039 0.000 0.755 291 E HN 0.228 nan 8.360 nan 0.000 0.451 292 L N 0.295 121.584 121.223 0.109 0.000 2.089 292 L HA -0.239 4.097 4.340 -0.006 0.000 0.213 292 L C 2.711 179.640 176.870 0.097 0.000 1.079 292 L CA 2.024 56.925 54.840 0.102 0.000 0.758 292 L CB -0.379 41.743 42.059 0.105 0.000 0.891 292 L HN 0.320 nan 8.230 nan 0.000 0.433 293 E N -1.250 119.014 120.200 0.107 0.000 2.190 293 E HA -0.204 4.142 4.350 -0.006 0.000 0.191 293 E C 2.086 178.748 176.600 0.102 0.000 0.978 293 E CA 0.344 56.796 56.400 0.087 0.000 0.839 293 E CB 0.022 29.769 29.700 0.078 0.000 0.787 293 E HN 0.494 nan 8.360 nan 0.000 0.473 294 Y N 0.715 121.025 120.300 0.016 0.000 2.242 294 Y HA -0.157 4.390 4.550 -0.005 0.000 0.291 294 Y C 1.995 177.901 175.900 0.010 0.000 1.137 294 Y CA 1.566 59.673 58.100 0.012 0.000 1.181 294 Y CB -0.001 38.466 38.460 0.012 0.000 0.989 294 Y HN -0.008 nan 8.280 nan 0.000 0.527 295 M N 0.079 119.752 119.600 0.122 0.000 2.059 295 M HA -0.001 4.475 4.480 -0.006 0.000 0.259 295 M C 1.594 177.858 176.300 -0.061 0.000 1.072 295 M CA 1.848 57.167 55.300 0.032 0.000 1.117 295 M CB -0.895 31.763 32.600 0.098 0.000 1.320 295 M HN 0.540 nan 8.290 nan 0.000 0.408 296 G N -0.371 108.413 108.800 -0.027 0.000 2.584 296 G HA2 -0.182 3.774 3.960 -0.006 0.000 0.229 296 G HA3 -0.182 3.774 3.960 -0.006 0.000 0.229 296 G C -2.663 172.227 174.900 -0.017 0.000 1.320 296 G CA -1.071 44.008 45.100 -0.035 0.000 0.891 296 G HN 0.230 nan 8.290 nan 0.000 0.573 297 P HA 0.436 nan 4.420 nan 0.000 0.266 297 P C 0.253 177.546 177.300 -0.011 0.000 1.195 297 P CA 0.403 63.495 63.100 -0.012 0.000 0.768 297 P CB 1.087 32.778 31.700 -0.015 0.000 0.838 298 V N 0.492 120.402 119.914 -0.006 0.000 3.126 298 V HA 0.640 4.756 4.120 -0.006 0.000 0.314 298 V C -0.376 175.713 176.094 -0.009 0.000 1.138 298 V CA -1.294 61.002 62.300 -0.006 0.000 1.034 298 V CB 2.305 34.127 31.823 -0.002 0.000 1.075 298 V HN 0.288 nan 8.190 nan 0.000 0.442 299 R N 0.812 121.306 120.500 -0.010 0.000 2.368 299 R HA 0.486 4.822 4.340 -0.006 0.000 0.302 299 R C 0.699 176.989 176.300 -0.016 0.000 1.002 299 R CA -0.688 55.405 56.100 -0.012 0.000 0.929 299 R CB 1.423 31.716 30.300 -0.011 0.000 1.073 299 R HN 0.767 nan 8.270 nan 0.000 0.464 300 L N 3.446 124.660 121.223 -0.016 0.000 2.079 300 L HA -0.205 4.131 4.340 -0.006 0.000 0.210 300 L C 2.138 178.993 176.870 -0.026 0.000 1.081 300 L CA 1.947 56.775 54.840 -0.021 0.000 0.752 300 L CB -0.333 41.717 42.059 -0.016 0.000 0.896 300 L HN 0.637 nan 8.230 nan 0.000 0.433 301 K N -0.958 119.430 120.400 -0.021 0.000 2.097 301 K HA -0.180 4.137 4.320 -0.006 0.000 0.206 301 K C 1.668 178.252 176.600 -0.028 0.000 1.049 301 K CA 1.650 57.924 56.287 -0.022 0.000 0.933 301 K CB -0.109 32.383 32.500 -0.015 0.000 0.717 301 K HN 0.395 nan 8.250 nan 0.000 0.442 302 D N 0.211 120.596 120.400 -0.026 0.000 2.149 302 D HA -0.119 4.518 4.640 -0.006 0.000 0.201 302 D C 1.970 178.241 176.300 -0.048 0.000 0.972 302 D CA 0.924 54.907 54.000 -0.029 0.000 0.835 302 D CB -0.035 40.754 40.800 -0.018 0.000 0.966 302 D HN 0.041 nan 8.370 nan 0.000 0.476 303 V N 1.544 121.425 119.914 -0.055 0.000 2.343 303 V HA -0.231 3.886 4.120 -0.006 0.000 0.247 303 V C 2.304 178.320 176.094 -0.130 0.000 1.051 303 V CA 1.651 63.898 62.300 -0.089 0.000 1.036 303 V CB -0.437 31.341 31.823 -0.075 0.000 0.654 303 V HN 0.192 nan 8.190 nan 0.000 0.451 304 E N -0.315 119.828 120.200 -0.095 0.000 2.110 304 E HA -0.264 4.082 4.350 -0.006 0.000 0.193 304 E C 2.247 178.796 176.600 -0.085 0.000 0.988 304 E CA 1.345 57.689 56.400 -0.093 0.000 0.804 304 E CB -0.096 29.573 29.700 -0.052 0.000 0.745 304 E HN 0.647 nan 8.360 nan 0.000 0.458 305 E N 0.279 120.441 120.200 -0.062 0.000 2.106 305 E HA -0.145 4.201 4.350 -0.006 0.000 0.192 305 E C 1.923 178.490 176.600 -0.056 0.000 0.984 305 E CA 0.904 57.278 56.400 -0.045 0.000 0.806 305 E CB 0.020 29.702 29.700 -0.030 0.000 0.750 305 E HN 0.236 nan 8.360 nan 0.000 0.458 306 A N 0.475 123.245 122.820 -0.084 0.000 1.929 306 A HA -0.204 4.112 4.320 -0.006 0.000 0.216 306 A C 1.984 179.486 177.584 -0.136 0.000 1.176 306 A CA 1.193 53.175 52.037 -0.091 0.000 0.628 306 A CB -0.323 18.619 19.000 -0.096 0.000 0.816 306 A HN 0.211 nan 8.150 nan 0.000 0.444 307 Q N -1.254 118.383 119.800 -0.271 0.000 2.119 307 Q HA -0.224 4.112 4.340 -0.006 0.000 0.201 307 Q C 2.265 178.242 176.000 -0.038 0.000 0.972 307 Q CA 1.567 57.110 55.803 -0.434 0.000 0.847 307 Q CB -0.146 28.164 28.738 -0.713 0.000 0.903 307 Q HN 0.693 nan 8.270 nan 0.000 0.433 308 Q N 1.331 121.116 119.800 -0.025 0.000 2.119 308 Q HA -0.176 4.160 4.340 -0.006 0.000 0.201 308 Q C 1.787 177.812 176.000 0.042 0.000 0.972 308 Q CA 1.557 57.381 55.803 0.036 0.000 0.847 308 Q CB 0.021 28.767 28.738 0.014 0.000 0.903 308 Q HN 0.102 nan 8.270 nan 0.000 0.433 309 K N 0.024 120.437 120.400 0.020 0.000 2.026 309 K HA -0.097 4.219 4.320 -0.006 0.000 0.208 309 K C 1.761 178.388 176.600 0.046 0.000 1.048 309 K CA 1.678 57.978 56.287 0.022 0.000 0.929 309 K CB -0.381 32.124 32.500 0.008 0.000 0.713 309 K HN 0.323 nan 8.250 nan 0.000 0.439 310 I N 0.433 121.056 120.570 0.088 0.000 2.226 310 I HA -0.246 3.920 4.170 -0.006 0.000 0.245 310 I C 2.209 178.400 176.117 0.122 0.000 1.100 310 I CA 1.190 62.573 61.300 0.137 0.000 1.374 310 I CB -0.274 37.897 38.000 0.285 0.000 1.057 310 I HN 0.160 nan 8.210 nan 0.000 0.413 311 I N 0.888 121.556 120.570 0.164 0.000 2.286 311 I HA -0.275 3.891 4.170 -0.006 0.000 0.248 311 I C 2.185 178.294 176.117 -0.012 0.000 1.115 311 I CA 1.174 62.532 61.300 0.096 0.000 1.392 311 I CB -0.504 37.612 38.000 0.194 0.000 1.065 311 I HN 0.324 nan 8.210 nan 0.000 0.418 312 N N 1.021 119.728 118.700 0.012 0.000 2.166 312 N HA -0.109 4.627 4.740 -0.006 0.000 0.186 312 N C 1.898 177.389 175.510 -0.031 0.000 1.019 312 N CA 1.325 54.367 53.050 -0.013 0.000 0.856 312 N CB -0.169 38.319 38.487 0.001 0.000 0.993 312 N HN 0.360 nan 8.380 nan 0.000 0.426 313 I N 1.058 121.616 120.570 -0.020 0.000 2.202 313 I HA -0.200 3.967 4.170 -0.006 0.000 0.242 313 I C 2.056 178.136 176.117 -0.061 0.000 1.091 313 I CA 0.796 62.079 61.300 -0.028 0.000 1.368 313 I CB -0.172 37.823 38.000 -0.009 0.000 1.058 313 I HN 0.026 nan 8.210 nan 0.000 0.410 314 I N 0.353 120.869 120.570 -0.091 0.000 2.264 314 I HA -0.337 3.829 4.170 -0.006 0.000 0.248 314 I C 2.762 178.761 176.117 -0.196 0.000 1.111 314 I CA 1.395 62.594 61.300 -0.169 0.000 1.382 314 I CB -0.471 37.350 38.000 -0.298 0.000 1.060 314 I HN 0.241 nan 8.210 nan 0.000 0.418 315 R N 0.980 121.372 120.500 -0.181 0.000 2.092 315 R HA -0.131 4.205 4.340 -0.006 0.000 0.231 315 R C 2.448 178.693 176.300 -0.092 0.000 1.119 315 R CA 1.156 57.167 56.100 -0.148 0.000 0.970 315 R CB -0.050 30.182 30.300 -0.112 0.000 0.864 315 R HN 0.244 nan 8.270 nan 0.000 0.440 316 R N 0.092 120.550 120.500 -0.070 0.000 2.081 316 R HA -0.067 4.270 4.340 -0.006 0.000 0.235 316 R C 2.301 178.571 176.300 -0.050 0.000 1.131 316 R CA 1.417 57.488 56.100 -0.049 0.000 0.960 316 R CB -0.231 30.047 30.300 -0.037 0.000 0.856 316 R HN 0.231 nan 8.270 nan 0.000 0.436 317 L N 0.520 121.708 121.223 -0.059 0.000 2.201 317 L HA -0.158 4.178 4.340 -0.006 0.000 0.212 317 L C 2.674 179.511 176.870 -0.056 0.000 1.105 317 L CA 1.080 55.888 54.840 -0.053 0.000 0.775 317 L CB -0.398 41.627 42.059 -0.057 0.000 0.913 317 L HN 0.300 nan 8.230 nan 0.000 0.440 318 E N 0.949 121.105 120.200 -0.074 0.000 2.046 318 E HA -0.214 4.133 4.350 -0.006 0.000 0.190 318 E C 1.728 178.300 176.600 -0.046 0.000 0.982 318 E CA 1.206 57.566 56.400 -0.067 0.000 0.800 318 E CB 0.063 29.705 29.700 -0.097 0.000 0.756 318 E HN 0.545 nan 8.360 nan 0.000 0.449 319 E N 0.204 120.377 120.200 -0.045 0.000 2.409 319 E HA -0.098 4.248 4.350 -0.006 0.000 0.198 319 E C 1.744 178.329 176.600 -0.025 0.000 1.024 319 E CA 0.548 56.929 56.400 -0.032 0.000 0.861 319 E CB 0.057 29.739 29.700 -0.030 0.000 0.788 319 E HN 0.321 nan 8.360 nan 0.000 0.521 320 A N 0.281 123.085 122.820 -0.028 0.000 1.835 320 A HA 0.209 4.525 4.320 -0.006 0.000 0.213 320 A C 2.014 179.586 177.584 -0.019 0.000 1.210 320 A CA 1.477 53.501 52.037 -0.022 0.000 0.605 320 A CB -0.217 18.769 19.000 -0.023 0.000 0.860 320 A HN 0.354 nan 8.150 nan 0.000 0.447 321 G N -3.465 105.322 108.800 -0.022 0.000 2.613 321 G HA2 0.158 4.114 3.960 -0.006 0.000 0.199 321 G HA3 0.158 4.114 3.960 -0.006 0.000 0.199 321 G C 0.667 175.556 174.900 -0.018 0.000 0.991 321 G CA 1.053 46.142 45.100 -0.018 0.000 0.756 321 G HN 0.996 nan 8.290 nan 0.000 0.515 322 E N 0.068 120.256 120.200 -0.021 0.000 2.516 322 E HA 0.585 4.931 4.350 -0.006 0.000 0.199 322 E C 1.805 178.392 176.600 -0.022 0.000 1.069 322 E CA 1.180 57.568 56.400 -0.019 0.000 0.876 322 E CB -0.218 29.470 29.700 -0.021 0.000 0.843 322 E HN 0.747 nan 8.360 nan 0.000 0.530 323 I N -3.480 117.076 120.570 -0.025 0.000 5.119 323 I HA 0.421 4.587 4.170 -0.006 0.000 0.327 323 I C 0.391 176.496 176.117 -0.020 0.000 1.185 323 I CA 0.653 61.938 61.300 -0.025 0.000 1.452 323 I CB 1.678 39.654 38.000 -0.041 0.000 1.617 323 I HN 0.341 nan 8.210 nan 0.000 0.531 324 V N 0.000 119.900 119.914 -0.023 0.000 2.409 324 V HA 0.000 4.116 4.120 -0.006 0.000 0.244 324 V CA 0.000 nan 62.300 nan 0.000 1.235 324 V CB 0.000 nan 31.823 nan 0.000 1.184 324 V HN 0.000 nan 8.190 nan 0.000 0.556