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 2qw6_1_A DATA FIRST_RESID 241 DATA SEQUENCE YDVISAFQKS IRGSDVDAAL HYLARLVEAG DLASICRRLM VIGYEDIXXX DATA SEQUENCE NPAAAARTVN AVLAAEKLGL PEARIPLADV VVDLCLSP 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 241 Y HA 0.000 nan 4.550 nan 0.000 0.201 241 Y C 0.000 175.904 175.900 0.007 0.000 1.272 241 Y CA 0.000 58.105 58.100 0.009 0.000 1.940 241 Y CB 0.000 38.474 38.460 0.024 0.000 1.050 242 D N 2.847 122.857 120.400 -0.650 0.000 2.706 242 D HA 0.338 4.979 4.640 0.001 0.000 0.227 242 D C -0.199 175.756 176.300 -0.575 0.000 1.233 242 D CA -0.404 53.370 54.000 -0.377 0.000 0.768 242 D CB 2.487 43.166 40.800 -0.202 0.000 1.490 242 D HN 0.309 nan 8.370 nan 0.000 0.458 243 V N 2.217 121.956 119.914 -0.292 0.000 2.295 243 V HA -0.152 3.968 4.120 0.001 0.000 0.246 243 V C 2.383 178.296 176.094 -0.303 0.000 1.049 243 V CA 1.347 63.497 62.300 -0.250 0.000 1.024 243 V CB -0.469 31.355 31.823 0.001 0.000 0.648 243 V HN 0.640 nan 8.190 nan 0.000 0.447 244 I N 0.211 120.676 120.570 -0.174 0.000 2.226 244 I HA -0.199 3.972 4.170 0.001 0.000 0.245 244 I C 2.495 178.575 176.117 -0.062 0.000 1.100 244 I CA 1.695 62.952 61.300 -0.073 0.000 1.374 244 I CB -0.310 37.665 38.000 -0.041 0.000 1.057 244 I HN 0.247 nan 8.210 nan 0.000 0.413 245 S N 0.804 116.404 115.700 -0.168 0.000 2.356 245 S HA -0.131 4.340 4.470 0.001 0.000 0.223 245 S C 2.209 176.653 174.600 -0.260 0.000 1.032 245 S CA 1.186 59.277 58.200 -0.181 0.000 1.005 245 S CB -0.777 62.308 63.200 -0.192 0.000 0.867 245 S HN 0.634 nan 8.310 nan 0.000 0.449 246 A N 1.225 123.765 122.820 -0.468 0.000 1.933 246 A HA -0.056 4.265 4.320 0.001 0.000 0.218 246 A C 1.871 179.130 177.584 -0.542 0.000 1.175 246 A CA 1.329 53.023 52.037 -0.571 0.000 0.628 246 A CB -0.882 17.580 19.000 -0.896 0.000 0.814 246 A HN 0.454 nan 8.150 nan 0.000 0.444 247 F N 0.709 120.221 119.950 -0.729 0.000 2.091 247 F HA -0.266 4.261 4.527 -0.000 0.000 0.299 247 F C 2.434 178.152 175.800 -0.137 0.000 1.103 247 F CA 2.390 60.201 58.000 -0.314 0.000 1.228 247 F CB -0.649 38.237 39.000 -0.190 0.000 0.984 247 F HN 0.412 nan 8.300 nan 0.000 0.477 248 Q N 0.232 119.903 119.800 -0.215 0.000 2.050 248 Q HA -0.246 4.095 4.340 0.001 0.000 0.202 248 Q C 2.240 178.122 176.000 -0.197 0.000 0.980 248 Q CA 2.069 57.721 55.803 -0.250 0.000 0.840 248 Q CB -0.134 28.532 28.738 -0.121 0.000 0.898 248 Q HN 0.440 nan 8.270 nan 0.000 0.424 249 K N -0.279 120.035 120.400 -0.144 0.000 2.057 249 K HA -0.093 4.228 4.320 0.001 0.000 0.207 249 K C 2.279 178.841 176.600 -0.064 0.000 1.049 249 K CA 1.453 57.687 56.287 -0.088 0.000 0.931 249 K CB -0.052 32.413 32.500 -0.059 0.000 0.714 249 K HN 0.077 nan 8.250 nan 0.000 0.440 250 S N 1.220 116.890 115.700 -0.051 0.000 2.365 250 S HA -0.165 4.306 4.470 0.001 0.000 0.225 250 S C 1.958 176.526 174.600 -0.055 0.000 1.039 250 S CA 1.344 59.553 58.200 0.014 0.000 1.033 250 S CB -0.272 63.016 63.200 0.147 0.000 0.887 250 S HN 0.210 nan 8.310 nan 0.000 0.447 251 I N 0.903 121.373 120.570 -0.166 0.000 2.233 251 I HA -0.146 4.024 4.170 0.001 0.000 0.243 251 I C 2.574 178.622 176.117 -0.115 0.000 1.093 251 I CA 1.054 62.246 61.300 -0.179 0.000 1.380 251 I CB -0.280 37.529 38.000 -0.318 0.000 1.067 251 I HN 0.147 nan 8.210 nan 0.000 0.413 252 R N 0.732 121.166 120.500 -0.110 0.000 2.139 252 R HA -0.129 4.212 4.340 0.001 0.000 0.243 252 R C 2.134 178.407 176.300 -0.045 0.000 1.145 252 R CA 1.432 57.490 56.100 -0.070 0.000 0.976 252 R CB -0.701 29.561 30.300 -0.063 0.000 0.866 252 R HN 0.431 nan 8.270 nan 0.000 0.449 253 G N -0.736 108.042 108.800 -0.036 0.000 2.848 253 G HA2 -0.062 3.899 3.960 0.001 0.000 0.208 253 G HA3 -0.062 3.899 3.960 0.001 0.000 0.208 253 G C 0.180 175.072 174.900 -0.012 0.000 1.152 253 G CA 0.276 45.367 45.100 -0.015 0.000 0.789 253 G HN 0.187 nan 8.290 nan 0.000 0.531 254 S N -0.476 115.210 115.700 -0.024 0.000 3.561 254 S HA -0.186 4.285 4.470 0.001 0.000 0.318 254 S C 0.099 174.697 174.600 -0.004 0.000 1.181 254 S CA 0.926 59.114 58.200 -0.019 0.000 0.916 254 S CB -1.092 62.099 63.200 -0.015 0.000 0.966 254 S HN 0.622 nan 8.310 nan 0.000 0.550 255 D N 1.042 121.446 120.400 0.006 0.000 2.479 255 D HA 0.474 5.115 4.640 0.001 0.000 0.218 255 D C 1.022 177.347 176.300 0.043 0.000 1.131 255 D CA -0.328 53.689 54.000 0.028 0.000 0.916 255 D CB 0.801 41.629 40.800 0.047 0.000 1.022 255 D HN 0.059 nan 8.370 nan 0.000 0.515 256 V N 3.465 123.399 119.914 0.034 0.000 2.287 256 V HA -0.233 3.888 4.120 0.001 0.000 0.248 256 V C 1.779 177.915 176.094 0.070 0.000 1.053 256 V CA 1.683 64.010 62.300 0.046 0.000 1.027 256 V CB -0.208 31.634 31.823 0.032 0.000 0.646 256 V HN 0.533 nan 8.190 nan 0.000 0.447 257 D N 0.191 120.624 120.400 0.055 0.000 2.117 257 D HA -0.132 4.509 4.640 0.001 0.000 0.197 257 D C 2.153 178.500 176.300 0.078 0.000 0.987 257 D CA 1.743 55.775 54.000 0.053 0.000 0.829 257 D CB -0.162 40.652 40.800 0.023 0.000 0.961 257 D HN 0.482 nan 8.370 nan 0.000 0.460 258 A N 0.862 123.737 122.820 0.092 0.000 1.930 258 A HA 0.161 4.481 4.320 0.001 0.000 0.215 258 A C 2.287 180.056 177.584 0.309 0.000 1.176 258 A CA 1.497 53.611 52.037 0.127 0.000 0.632 258 A CB -0.407 18.689 19.000 0.159 0.000 0.819 258 A HN 0.206 nan 8.150 nan 0.000 0.445 259 A N 0.128 123.118 122.820 0.283 0.000 1.877 259 A HA -0.058 4.262 4.320 0.001 0.000 0.216 259 A C 2.127 179.977 177.584 0.443 0.000 1.186 259 A CA 1.489 53.743 52.037 0.362 0.000 0.620 259 A CB -0.628 18.440 19.000 0.115 0.000 0.822 259 A HN 0.456 nan 8.150 nan 0.000 0.443 260 L N -1.414 119.964 121.223 0.260 0.000 2.083 260 L HA -0.204 4.136 4.340 0.001 0.000 0.209 260 L C 2.625 179.575 176.870 0.134 0.000 1.083 260 L CA 1.777 56.729 54.840 0.187 0.000 0.752 260 L CB -0.761 41.369 42.059 0.118 0.000 0.899 260 L HN 0.710 nan 8.230 nan 0.000 0.433 261 H N -0.506 118.574 119.070 0.017 0.000 2.319 261 H HA -0.246 4.310 4.556 0.000 0.000 0.299 261 H C 2.058 177.328 175.328 -0.098 0.000 1.092 261 H CA 2.155 58.140 56.048 -0.105 0.000 1.302 261 H CB -0.158 29.450 29.762 -0.257 0.000 1.373 261 H HN 0.216 nan 8.280 nan 0.000 0.497 262 Y N -0.636 119.693 120.300 0.050 0.000 2.263 262 Y HA -0.065 4.485 4.550 0.001 0.000 0.292 262 Y C 2.449 178.204 175.900 -0.242 0.000 1.130 262 Y CA 0.898 58.963 58.100 -0.058 0.000 1.179 262 Y CB -0.609 37.973 38.460 0.204 0.000 0.998 262 Y HN 0.275 nan 8.280 nan 0.000 0.532 263 L N 0.428 121.632 121.223 -0.031 0.000 1.989 263 L HA -0.203 4.137 4.340 0.001 0.000 0.211 263 L C 2.403 179.173 176.870 -0.166 0.000 1.071 263 L CA 2.163 56.862 54.840 -0.235 0.000 0.749 263 L CB -1.132 40.930 42.059 0.005 0.000 0.890 263 L HN 0.136 nan 8.230 nan 0.000 0.431 264 A N -0.528 122.229 122.820 -0.105 0.000 1.940 264 A HA -0.252 4.069 4.320 0.001 0.000 0.219 264 A C 2.397 179.901 177.584 -0.134 0.000 1.176 264 A CA 2.064 54.039 52.037 -0.105 0.000 0.631 264 A CB -0.577 18.367 19.000 -0.093 0.000 0.814 264 A HN 0.572 nan 8.150 nan 0.000 0.446 265 R N -0.822 119.570 120.500 -0.181 0.000 2.093 265 R HA 0.109 4.450 4.340 0.001 0.000 0.224 265 R C 2.001 178.229 176.300 -0.120 0.000 1.101 265 R CA 1.130 57.141 56.100 -0.149 0.000 0.979 265 R CB -0.415 29.785 30.300 -0.167 0.000 0.877 265 R HN 0.484 nan 8.270 nan 0.000 0.441 266 L N 0.172 121.296 121.223 -0.165 0.000 2.083 266 L HA -0.163 4.178 4.340 0.001 0.000 0.209 266 L C 2.307 179.097 176.870 -0.134 0.000 1.083 266 L CA 0.911 55.645 54.840 -0.177 0.000 0.752 266 L CB -0.424 41.447 42.059 -0.313 0.000 0.899 266 L HN 0.015 nan 8.230 nan 0.000 0.433 267 V N 0.138 119.974 119.914 -0.130 0.000 2.237 267 V HA -0.298 3.823 4.120 0.001 0.000 0.245 267 V C 2.411 178.466 176.094 -0.065 0.000 1.046 267 V CA 2.095 64.342 62.300 -0.087 0.000 1.007 267 V CB -0.620 31.158 31.823 -0.076 0.000 0.638 267 V HN 0.502 nan 8.190 nan 0.000 0.445 268 E N 0.892 121.054 120.200 -0.064 0.000 2.114 268 E HA -0.296 4.055 4.350 0.001 0.000 0.199 268 E C 2.130 178.705 176.600 -0.042 0.000 1.008 268 E CA 1.615 57.986 56.400 -0.049 0.000 0.810 268 E CB -0.448 29.222 29.700 -0.050 0.000 0.739 268 E HN 0.616 nan 8.360 nan 0.000 0.456 269 A N 0.361 123.151 122.820 -0.050 0.000 2.168 269 A HA 0.166 4.487 4.320 0.001 0.000 0.215 269 A C 1.992 179.554 177.584 -0.038 0.000 1.152 269 A CA 1.037 53.050 52.037 -0.040 0.000 0.716 269 A CB -0.485 18.489 19.000 -0.043 0.000 0.794 269 A HN 0.406 nan 8.150 nan 0.000 0.465 270 G N -0.588 108.186 108.800 -0.043 0.000 2.162 270 G HA2 -0.272 3.689 3.960 0.001 0.000 0.260 270 G HA3 -0.272 3.689 3.960 0.001 0.000 0.260 270 G C 0.124 175.002 174.900 -0.038 0.000 0.976 270 G CA 0.462 45.540 45.100 -0.036 0.000 0.655 270 G HN 0.564 nan 8.290 nan 0.000 0.533 271 D N 0.560 120.931 120.400 -0.049 0.000 2.558 271 D HA 0.337 4.978 4.640 0.001 0.000 0.221 271 D C 1.735 178.005 176.300 -0.049 0.000 1.143 271 D CA -0.546 53.427 54.000 -0.045 0.000 1.010 271 D CB 0.182 40.954 40.800 -0.046 0.000 1.068 271 D HN 0.149 nan 8.370 nan 0.000 0.511 272 L N 3.402 124.604 121.223 -0.035 0.000 2.079 272 L HA -0.101 4.240 4.340 0.001 0.000 0.210 272 L C 2.047 178.907 176.870 -0.016 0.000 1.081 272 L CA 2.057 56.880 54.840 -0.028 0.000 0.752 272 L CB -0.456 41.593 42.059 -0.017 0.000 0.896 272 L HN 0.329 nan 8.230 nan 0.000 0.433 273 A N -1.107 121.706 122.820 -0.012 0.000 1.898 273 A HA -0.177 4.144 4.320 0.001 0.000 0.216 273 A C 2.451 180.038 177.584 0.004 0.000 1.181 273 A CA 1.869 53.905 52.037 -0.001 0.000 0.620 273 A CB -0.999 17.999 19.000 -0.003 0.000 0.819 273 A HN 0.632 nan 8.150 nan 0.000 0.442 274 S N 0.092 115.788 115.700 -0.007 0.000 2.406 274 S HA -0.070 4.401 4.470 0.001 0.000 0.228 274 S C 1.851 176.463 174.600 0.020 0.000 1.020 274 S CA 1.195 59.396 58.200 0.001 0.000 0.965 274 S CB -0.756 62.434 63.200 -0.016 0.000 0.798 274 S HN 0.469 nan 8.310 nan 0.000 0.488 275 I N 1.611 122.174 120.570 -0.012 0.000 2.113 275 I HA -0.222 3.949 4.170 0.001 0.000 0.238 275 I C 2.700 178.879 176.117 0.104 0.000 1.070 275 I CA 1.214 62.524 61.300 0.017 0.000 1.332 275 I CB -0.915 37.041 38.000 -0.073 0.000 1.044 275 I HN 0.377 nan 8.210 nan 0.000 0.402 276 C N 0.736 120.072 119.300 0.060 0.000 2.398 276 C HA -0.184 4.277 4.460 0.001 0.000 0.276 276 C C 2.965 177.998 174.990 0.072 0.000 1.222 276 C CA 0.983 60.041 59.018 0.065 0.000 1.746 276 C CB -1.323 26.442 27.740 0.041 0.000 2.039 276 C HN 0.416 nan 8.230 nan 0.000 0.470 277 R N 0.082 120.617 120.500 0.058 0.000 2.083 277 R HA -0.152 4.189 4.340 0.001 0.000 0.237 277 R C 2.413 178.756 176.300 0.071 0.000 1.137 277 R CA 1.585 57.717 56.100 0.055 0.000 0.951 277 R CB -0.354 29.968 30.300 0.036 0.000 0.851 277 R HN 0.363 nan 8.270 nan 0.000 0.434 278 R N 0.767 121.323 120.500 0.094 0.000 2.075 278 R HA -0.018 4.322 4.340 0.001 0.000 0.232 278 R C 2.183 178.533 176.300 0.084 0.000 1.126 278 R CA 1.166 57.327 56.100 0.102 0.000 0.963 278 R CB -0.573 29.836 30.300 0.181 0.000 0.858 278 R HN 0.194 nan 8.270 nan 0.000 0.435 279 L N -0.562 120.732 121.223 0.118 0.000 2.046 279 L HA -0.202 4.139 4.340 0.001 0.000 0.208 279 L C 2.354 179.256 176.870 0.054 0.000 1.077 279 L CA 1.439 56.323 54.840 0.074 0.000 0.747 279 L CB -0.326 41.796 42.059 0.105 0.000 0.896 279 L HN 0.274 nan 8.230 nan 0.000 0.432 280 M N -1.239 118.415 119.600 0.090 0.000 2.132 280 M HA -0.177 4.304 4.480 0.001 0.000 0.263 280 M C 2.287 178.698 176.300 0.185 0.000 1.065 280 M CA 1.301 56.692 55.300 0.151 0.000 1.122 280 M CB -0.228 32.471 32.600 0.164 0.000 1.365 280 M HN 0.073 nan 8.290 nan 0.000 0.411 281 V N 0.854 120.836 119.914 0.113 0.000 2.261 281 V HA -0.288 3.833 4.120 0.001 0.000 0.246 281 V C 2.184 178.318 176.094 0.066 0.000 1.047 281 V CA 1.930 64.286 62.300 0.093 0.000 1.015 281 V CB -0.551 31.302 31.823 0.050 0.000 0.642 281 V HN 0.412 nan 8.190 nan 0.000 0.446 282 I N 0.705 121.285 120.570 0.017 0.000 2.163 282 I HA -0.218 3.953 4.170 0.001 0.000 0.243 282 I C 2.617 178.710 176.117 -0.040 0.000 1.085 282 I CA 1.841 63.125 61.300 -0.027 0.000 1.347 282 I CB -1.006 36.947 38.000 -0.079 0.000 1.044 282 I HN 0.416 nan 8.210 nan 0.000 0.408 283 G N -0.165 108.601 108.800 -0.056 0.000 2.446 283 G HA2 -0.277 3.683 3.960 0.001 0.000 0.217 283 G HA3 -0.277 3.683 3.960 0.001 0.000 0.217 283 G C 1.463 176.229 174.900 -0.223 0.000 1.168 283 G CA 0.900 45.900 45.100 -0.167 0.000 0.771 283 G HN 0.325 nan 8.290 nan 0.000 0.551 284 Y N -0.033 120.259 120.300 -0.013 0.000 2.448 284 Y HA 0.197 4.749 4.550 0.003 0.000 0.289 284 Y C 2.610 178.502 175.900 -0.013 0.000 1.114 284 Y CA 1.054 59.148 58.100 -0.010 0.000 1.235 284 Y CB 0.244 38.700 38.460 -0.007 0.000 1.045 284 Y HN 0.356 nan 8.280 nan 0.000 0.554 285 E N -0.019 120.244 120.200 0.104 0.000 2.079 285 E HA -0.115 4.236 4.350 0.001 0.000 0.191 285 E C 1.004 177.614 176.600 0.017 0.000 0.961 285 E CA 1.051 57.484 56.400 0.056 0.000 0.823 285 E CB 0.137 29.859 29.700 0.038 0.000 0.789 285 E HN 0.293 nan 8.360 nan 0.000 0.459 286 D N 0.068 120.463 120.400 -0.008 0.000 2.348 286 D HA 0.124 4.764 4.640 0.001 0.000 0.211 286 D C 0.811 177.091 176.300 -0.034 0.000 0.998 286 D CA 0.600 54.585 54.000 -0.025 0.000 0.873 286 D CB 0.989 41.765 40.800 -0.039 0.000 0.925 286 D HN 0.229 nan 8.370 nan 0.000 0.524 292 P HA 0.038 nan 4.420 nan 0.000 0.225 292 P C 1.058 178.324 177.300 -0.056 0.000 1.156 292 P CA 0.574 63.648 63.100 -0.042 0.000 0.787 292 P CB 0.408 32.107 31.700 -0.000 0.000 0.802 293 A N 0.791 123.585 122.820 -0.043 0.000 1.897 293 A HA 0.050 4.371 4.320 0.001 0.000 0.215 293 A C 2.459 180.003 177.584 -0.067 0.000 1.181 293 A CA 1.756 53.769 52.037 -0.040 0.000 0.620 293 A CB -1.411 17.574 19.000 -0.025 0.000 0.821 293 A HN 0.216 nan 8.150 nan 0.000 0.443 294 A N -0.022 122.750 122.820 -0.081 0.000 1.933 294 A HA 0.181 4.502 4.320 0.001 0.000 0.218 294 A C 2.481 179.962 177.584 -0.171 0.000 1.175 294 A CA 1.967 53.944 52.037 -0.099 0.000 0.628 294 A CB -0.964 17.985 19.000 -0.085 0.000 0.814 294 A HN 0.988 nan 8.150 nan 0.000 0.444 295 A N 0.065 122.732 122.820 -0.254 0.000 1.865 295 A HA 0.104 4.425 4.320 0.001 0.000 0.217 295 A C 2.539 179.797 177.584 -0.543 0.000 1.191 295 A CA 2.320 54.027 52.037 -0.550 0.000 0.623 295 A CB -1.155 17.421 19.000 -0.707 0.000 0.826 295 A HN 1.111 nan 8.150 nan 0.000 0.444 296 A N -0.511 122.160 122.820 -0.248 0.000 1.933 296 A HA -0.169 4.152 4.320 0.001 0.000 0.218 296 A C 2.202 179.771 177.584 -0.025 0.000 1.175 296 A CA 1.497 53.511 52.037 -0.038 0.000 0.628 296 A CB -0.482 18.534 19.000 0.027 0.000 0.814 296 A HN 0.531 nan 8.150 nan 0.000 0.444 297 R N -0.727 119.739 120.500 -0.056 0.000 2.237 297 R HA -0.059 4.282 4.340 0.001 0.000 0.219 297 R C 1.749 178.035 176.300 -0.023 0.000 1.080 297 R CA 1.409 57.492 56.100 -0.029 0.000 0.995 297 R CB -0.445 29.835 30.300 -0.033 0.000 0.875 297 R HN 0.573 nan 8.270 nan 0.000 0.462 298 T N 0.247 114.772 114.554 -0.049 0.000 2.904 298 T HA -0.053 4.297 4.350 0.001 0.000 0.267 298 T C 1.977 176.697 174.700 0.033 0.000 1.059 298 T CA 0.885 62.974 62.100 -0.017 0.000 1.137 298 T CB -0.012 68.827 68.868 -0.048 0.000 0.879 298 T HN -0.003 nan 8.240 nan 0.000 0.467 299 V N 2.479 122.429 119.914 0.060 0.000 2.261 299 V HA -0.204 3.917 4.120 0.001 0.000 0.246 299 V C 2.265 178.390 176.094 0.051 0.000 1.047 299 V CA 1.775 64.126 62.300 0.086 0.000 1.015 299 V CB -0.906 30.995 31.823 0.130 0.000 0.642 299 V HN 0.415 nan 8.190 nan 0.000 0.446 300 N N 1.189 119.912 118.700 0.037 0.000 2.036 300 N HA -0.190 4.551 4.740 0.001 0.000 0.195 300 N C 1.897 177.421 175.510 0.024 0.000 1.037 300 N CA 1.853 54.918 53.050 0.026 0.000 0.855 300 N CB -0.706 37.791 38.487 0.018 0.000 1.033 300 N HN 0.475 nan 8.380 nan 0.000 0.423 301 A N 0.463 123.296 122.820 0.022 0.000 1.917 301 A HA -0.155 4.166 4.320 0.001 0.000 0.219 301 A C 2.397 179.998 177.584 0.029 0.000 1.182 301 A CA 1.666 53.717 52.037 0.023 0.000 0.633 301 A CB -1.005 18.009 19.000 0.023 0.000 0.819 301 A HN 0.150 nan 8.150 nan 0.000 0.448 302 V N -0.104 119.831 119.914 0.035 0.000 2.358 302 V HA -0.230 3.890 4.120 0.001 0.000 0.246 302 V C 2.565 178.676 176.094 0.029 0.000 1.047 302 V CA 1.839 64.161 62.300 0.037 0.000 1.035 302 V CB -0.714 31.138 31.823 0.049 0.000 0.658 302 V HN 0.572 nan 8.190 nan 0.000 0.452 303 L N 0.148 121.389 121.223 0.029 0.000 2.012 303 L HA -0.212 4.129 4.340 0.001 0.000 0.210 303 L C 2.768 179.649 176.870 0.018 0.000 1.073 303 L CA 1.826 56.679 54.840 0.022 0.000 0.748 303 L CB -0.890 41.182 42.059 0.022 0.000 0.891 303 L HN 0.362 nan 8.230 nan 0.000 0.431 304 A N -0.040 122.790 122.820 0.018 0.000 1.883 304 A HA -0.231 4.090 4.320 0.001 0.000 0.217 304 A C 2.536 180.128 177.584 0.013 0.000 1.186 304 A CA 2.002 54.047 52.037 0.014 0.000 0.624 304 A CB -0.864 18.145 19.000 0.014 0.000 0.822 304 A HN 0.431 nan 8.150 nan 0.000 0.444 305 A N -0.285 122.544 122.820 0.016 0.000 1.883 305 A HA -0.210 4.111 4.320 0.001 0.000 0.217 305 A C 1.938 179.528 177.584 0.010 0.000 1.186 305 A CA 1.792 53.837 52.037 0.013 0.000 0.624 305 A CB -0.610 18.401 19.000 0.018 0.000 0.822 305 A HN 0.655 nan 8.150 nan 0.000 0.444 306 E N -0.250 119.957 120.200 0.012 0.000 2.077 306 E HA -0.189 4.162 4.350 0.001 0.000 0.193 306 E C 2.100 178.704 176.600 0.007 0.000 0.989 306 E CA 1.430 57.836 56.400 0.009 0.000 0.800 306 E CB -0.151 29.556 29.700 0.011 0.000 0.746 306 E HN 0.611 nan 8.360 nan 0.000 0.452 307 K N 0.501 120.905 120.400 0.008 0.000 2.057 307 K HA -0.092 4.229 4.320 0.001 0.000 0.206 307 K C 2.183 178.786 176.600 0.004 0.000 1.050 307 K CA 0.894 57.184 56.287 0.006 0.000 0.935 307 K CB -0.054 32.451 32.500 0.007 0.000 0.715 307 K HN 0.087 nan 8.250 nan 0.000 0.439 308 L N 0.257 121.483 121.223 0.005 0.000 2.072 308 L HA -0.014 4.326 4.340 0.001 0.000 0.205 308 L C 1.092 177.962 176.870 0.001 0.000 1.079 308 L CA 0.635 55.477 54.840 0.003 0.000 0.752 308 L CB -0.796 41.266 42.059 0.004 0.000 0.906 308 L HN 0.418 nan 8.230 nan 0.000 0.436 309 G N 0.046 108.847 108.800 0.001 0.000 2.846 309 G HA2 -0.251 3.710 3.960 0.001 0.000 0.660 309 G HA3 -0.251 3.710 3.960 0.001 0.000 0.660 309 G C -0.580 174.318 174.900 -0.004 0.000 1.464 309 G CA -0.759 44.340 45.100 -0.002 0.000 0.891 309 G HN 0.071 nan 8.290 nan 0.000 0.552 310 L N 1.687 122.906 121.223 -0.008 0.000 2.417 310 L HA 0.346 4.686 4.340 0.001 0.000 0.268 310 L C 0.040 176.904 176.870 -0.009 0.000 1.158 310 L CA -1.060 53.774 54.840 -0.011 0.000 0.819 310 L CB 0.991 43.040 42.059 -0.016 0.000 1.112 310 L HN 0.674 nan 8.230 nan 0.000 0.458 311 P HA 0.022 nan 4.420 nan 0.000 0.239 311 P C 0.803 178.099 177.300 -0.008 0.000 1.188 311 P CA 0.570 63.664 63.100 -0.011 0.000 0.794 311 P CB 0.405 32.098 31.700 -0.010 0.000 0.937 312 E N 0.533 120.730 120.200 -0.004 0.000 2.268 312 E HA -0.055 4.296 4.350 0.001 0.000 0.195 312 E C 1.995 178.595 176.600 0.001 0.000 0.995 312 E CA 0.758 57.158 56.400 -0.001 0.000 0.836 312 E CB -0.275 29.425 29.700 0.000 0.000 0.763 312 E HN 0.248 nan 8.360 nan 0.000 0.491 313 A N 2.315 125.134 122.820 -0.001 0.000 2.032 313 A HA -0.261 4.060 4.320 0.001 0.000 0.221 313 A C 2.112 179.698 177.584 0.003 0.000 1.165 313 A CA 1.632 53.670 52.037 0.002 0.000 0.645 313 A CB -0.704 18.295 19.000 -0.001 0.000 0.807 313 A HN 0.292 nan 8.150 nan 0.000 0.453 314 R N -0.098 120.400 120.500 -0.002 0.000 2.159 314 R HA -0.104 4.237 4.340 0.001 0.000 0.237 314 R C 1.708 178.014 176.300 0.011 0.000 1.131 314 R CA 1.749 57.848 56.100 -0.001 0.000 0.982 314 R CB -0.766 29.529 30.300 -0.009 0.000 0.868 314 R HN 0.499 nan 8.270 nan 0.000 0.453 315 I N 2.149 122.725 120.570 0.010 0.000 2.090 315 I HA -0.161 4.010 4.170 0.001 0.000 0.236 315 I C -0.379 175.749 176.117 0.019 0.000 1.064 315 I CA 1.081 62.389 61.300 0.013 0.000 1.324 315 I CB -1.204 36.801 38.000 0.009 0.000 1.044 315 I HN 0.158 nan 8.210 nan 0.000 0.399 316 P HA -0.163 nan 4.420 nan 0.000 0.216 316 P C 1.967 179.287 177.300 0.032 0.000 1.150 316 P CA 1.648 64.761 63.100 0.022 0.000 0.837 316 P CB -0.080 31.631 31.700 0.019 0.000 0.786 317 L N -0.236 121.009 121.223 0.037 0.000 2.012 317 L HA -0.174 4.167 4.340 0.001 0.000 0.210 317 L C 2.861 179.778 176.870 0.078 0.000 1.073 317 L CA 1.850 56.726 54.840 0.059 0.000 0.748 317 L CB -1.474 40.614 42.059 0.049 0.000 0.891 317 L HN -0.053 nan 8.230 nan 0.000 0.431 318 A N -0.129 122.729 122.820 0.062 0.000 1.908 318 A HA -0.288 4.033 4.320 0.001 0.000 0.218 318 A C 1.897 179.516 177.584 0.057 0.000 1.181 318 A CA 2.317 54.395 52.037 0.068 0.000 0.627 318 A CB -0.738 18.290 19.000 0.047 0.000 0.818 318 A HN 0.404 nan 8.150 nan 0.000 0.445 319 D N -1.228 119.196 120.400 0.041 0.000 2.117 319 D HA -0.110 4.531 4.640 0.001 0.000 0.197 319 D C 1.812 178.128 176.300 0.026 0.000 0.987 319 D CA 1.416 55.434 54.000 0.029 0.000 0.829 319 D CB -0.030 40.783 40.800 0.021 0.000 0.961 319 D HN 0.187 nan 8.370 nan 0.000 0.460 320 V N -0.541 119.393 119.914 0.033 0.000 2.591 320 V HA -0.116 4.005 4.120 0.001 0.000 0.249 320 V C 2.032 178.139 176.094 0.022 0.000 1.053 320 V CA 0.831 63.144 62.300 0.021 0.000 1.068 320 V CB -0.001 31.833 31.823 0.019 0.000 0.689 320 V HN 0.054 nan 8.190 nan 0.000 0.462 321 V N 0.171 120.120 119.914 0.058 0.000 2.252 321 V HA -0.270 3.851 4.120 0.001 0.000 0.249 321 V C 2.514 178.620 176.094 0.019 0.000 1.056 321 V CA 2.502 64.834 62.300 0.053 0.000 1.022 321 V CB -0.694 31.222 31.823 0.155 0.000 0.641 321 V HN 0.458 nan 8.190 nan 0.000 0.445 322 V N 0.240 120.173 119.914 0.031 0.000 2.255 322 V HA -0.310 3.811 4.120 0.001 0.000 0.247 322 V C 2.404 178.498 176.094 -0.001 0.000 1.051 322 V CA 2.410 64.720 62.300 0.017 0.000 1.018 322 V CB -0.799 31.037 31.823 0.021 0.000 0.641 322 V HN 0.632 nan 8.190 nan 0.000 0.445 323 D N 0.136 120.534 120.400 -0.003 0.000 2.126 323 D HA -0.195 4.446 4.640 0.001 0.000 0.190 323 D C 2.025 178.308 176.300 -0.029 0.000 1.001 323 D CA 1.756 55.746 54.000 -0.016 0.000 0.841 323 D CB -0.247 40.542 40.800 -0.017 0.000 0.949 323 D HN 0.387 nan 8.370 nan 0.000 0.446 324 L N -0.410 120.790 121.223 -0.038 0.000 2.093 324 L HA -0.144 4.197 4.340 0.001 0.000 0.208 324 L C 2.871 179.706 176.870 -0.057 0.000 1.085 324 L CA 0.607 55.412 54.840 -0.058 0.000 0.755 324 L CB -0.432 41.580 42.059 -0.077 0.000 0.904 324 L HN 0.231 nan 8.230 nan 0.000 0.435 325 C N 0.245 119.516 119.300 -0.049 0.000 2.388 325 C HA -0.196 4.265 4.460 0.001 0.000 0.277 325 C C 2.683 177.657 174.990 -0.027 0.000 1.210 325 C CA 0.805 59.800 59.018 -0.039 0.000 1.743 325 C CB -0.819 26.908 27.740 -0.022 0.000 2.047 325 C HN 0.431 nan 8.230 nan 0.000 0.458 326 L N 0.393 121.604 121.223 -0.020 0.000 2.376 326 L HA 0.003 4.344 4.340 0.001 0.000 0.219 326 L C 1.449 178.307 176.870 -0.020 0.000 1.133 326 L CA 0.112 54.942 54.840 -0.016 0.000 0.816 326 L CB -0.617 41.436 42.059 -0.010 0.000 0.933 326 L HN 0.255 nan 8.230 nan 0.000 0.449 327 S N -0.269 115.414 115.700 -0.028 0.000 2.573 327 S HA 0.177 4.647 4.470 0.001 0.000 0.277 327 S C -1.671 172.912 174.600 -0.029 0.000 1.346 327 S CA -1.286 56.895 58.200 -0.031 0.000 1.034 327 S CB 0.451 63.625 63.200 -0.043 0.000 0.879 327 S HN -0.023 nan 8.310 nan 0.000 0.528 328 P HA 0.000 nan 4.420 nan 0.000 0.216 328 P CA 0.000 63.086 63.100 -0.023 0.000 0.800 328 P CB 0.000 31.687 31.700 -0.022 0.000 0.726