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_C DATA FIRST_RESID 241 DATA SEQUENCE YDVISAFQKS IRGSDVDAAL HYLARLVEAG DLASICRRLM VIGYEDIXXX DATA SEQUENCE NPAAAARTVN AVLAAEKLGL PEARIPLADV VVDLCL 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 0.000 175.900 175.900 0.000 0.000 1.272 241 Y CA 0.000 58.101 58.100 0.002 0.000 1.940 241 Y CB 0.000 38.471 38.460 0.018 0.000 1.050 242 D N 2.393 122.490 120.400 -0.505 0.000 2.599 242 D HA 0.419 5.060 4.640 0.001 0.000 0.252 242 D C -0.312 175.637 176.300 -0.585 0.000 1.232 242 D CA -0.773 53.020 54.000 -0.345 0.000 0.819 242 D CB 1.307 42.029 40.800 -0.129 0.000 1.401 242 D HN 0.210 nan 8.370 nan 0.000 0.429 243 V N 0.298 120.034 119.914 -0.298 0.000 2.255 243 V HA -0.220 3.900 4.120 0.001 0.000 0.247 243 V C 2.233 178.126 176.094 -0.334 0.000 1.051 243 V CA 1.816 63.952 62.300 -0.274 0.000 1.018 243 V CB -0.692 31.113 31.823 -0.031 0.000 0.641 243 V HN 0.680 nan 8.190 nan 0.000 0.445 244 I N 0.781 121.239 120.570 -0.187 0.000 2.226 244 I HA -0.232 3.939 4.170 0.001 0.000 0.245 244 I C 2.623 178.701 176.117 -0.065 0.000 1.100 244 I CA 2.044 63.301 61.300 -0.071 0.000 1.374 244 I CB -0.227 37.752 38.000 -0.036 0.000 1.057 244 I HN 0.466 nan 8.210 nan 0.000 0.413 245 S N 0.728 116.325 115.700 -0.173 0.000 2.387 245 S HA -0.036 4.435 4.470 0.001 0.000 0.226 245 S C 2.250 176.699 174.600 -0.252 0.000 1.026 245 S CA 0.656 58.753 58.200 -0.172 0.000 0.972 245 S CB -1.053 62.051 63.200 -0.159 0.000 0.814 245 S HN 0.479 nan 8.310 nan 0.000 0.477 246 A N 1.750 124.297 122.820 -0.455 0.000 1.908 246 A HA -0.003 4.317 4.320 0.001 0.000 0.218 246 A C 1.916 179.170 177.584 -0.549 0.000 1.181 246 A CA 1.581 53.268 52.037 -0.582 0.000 0.627 246 A CB -1.163 17.256 19.000 -0.968 0.000 0.818 246 A HN 0.516 nan 8.150 nan 0.000 0.445 247 F N 0.710 120.227 119.950 -0.723 0.000 2.065 247 F HA -0.273 4.255 4.527 0.001 0.000 0.298 247 F C 2.442 178.169 175.800 -0.122 0.000 1.112 247 F CA 2.404 60.224 58.000 -0.299 0.000 1.212 247 F CB -0.733 38.161 39.000 -0.176 0.000 0.975 247 F HN 0.435 nan 8.300 nan 0.000 0.476 248 Q N 0.335 119.984 119.800 -0.252 0.000 2.050 248 Q HA -0.230 4.111 4.340 0.001 0.000 0.202 248 Q C 2.265 178.137 176.000 -0.212 0.000 0.980 248 Q CA 2.004 57.632 55.803 -0.292 0.000 0.840 248 Q CB -0.173 28.478 28.738 -0.146 0.000 0.898 248 Q HN 0.449 nan 8.270 nan 0.000 0.424 249 K N 0.191 120.502 120.400 -0.149 0.000 2.074 249 K HA -0.166 4.154 4.320 0.001 0.000 0.209 249 K C 2.345 178.910 176.600 -0.058 0.000 1.048 249 K CA 1.702 57.937 56.287 -0.087 0.000 0.926 249 K CB -0.225 32.239 32.500 -0.060 0.000 0.713 249 K HN 0.309 nan 8.250 nan 0.000 0.444 250 S N 0.812 116.489 115.700 -0.038 0.000 2.428 250 S HA -0.054 4.417 4.470 0.001 0.000 0.230 250 S C 2.003 176.583 174.600 -0.034 0.000 1.014 250 S CA 0.608 58.828 58.200 0.033 0.000 0.957 250 S CB -0.390 62.925 63.200 0.191 0.000 0.784 250 S HN 0.197 nan 8.310 nan 0.000 0.499 251 I N 1.305 121.786 120.570 -0.148 0.000 2.252 251 I HA -0.083 4.087 4.170 0.001 0.000 0.245 251 I C 3.048 179.096 176.117 -0.115 0.000 1.102 251 I CA 1.083 62.279 61.300 -0.173 0.000 1.385 251 I CB -0.317 37.486 38.000 -0.328 0.000 1.064 251 I HN 0.223 nan 8.210 nan 0.000 0.414 252 R N 0.662 121.095 120.500 -0.112 0.000 2.127 252 R HA -0.121 4.219 4.340 0.001 0.000 0.238 252 R C 2.016 178.290 176.300 -0.044 0.000 1.134 252 R CA 1.397 57.453 56.100 -0.072 0.000 0.975 252 R CB -0.453 29.807 30.300 -0.066 0.000 0.865 252 R HN 0.432 nan 8.270 nan 0.000 0.447 253 G N -1.512 107.269 108.800 -0.033 0.000 3.141 253 G HA2 0.006 3.966 3.960 0.001 0.000 0.218 253 G HA3 0.006 3.966 3.960 0.001 0.000 0.218 253 G C 0.096 174.991 174.900 -0.008 0.000 1.170 253 G CA 0.117 45.210 45.100 -0.012 0.000 0.769 253 G HN 0.152 nan 8.290 nan 0.000 0.546 254 S N -0.269 115.419 115.700 -0.019 0.000 3.586 254 S HA -0.176 4.294 4.470 0.001 0.000 0.309 254 S C 0.062 174.662 174.600 0.001 0.000 1.195 254 S CA 0.826 59.018 58.200 -0.014 0.000 0.895 254 S CB -1.077 62.116 63.200 -0.012 0.000 0.983 254 S HN 0.600 nan 8.310 nan 0.000 0.563 255 D N 1.250 121.657 120.400 0.012 0.000 2.500 255 D HA 0.450 5.091 4.640 0.001 0.000 0.219 255 D C 1.097 177.424 176.300 0.045 0.000 1.137 255 D CA -0.289 53.730 54.000 0.032 0.000 0.946 255 D CB 0.738 41.568 40.800 0.051 0.000 1.022 255 D HN 0.084 nan 8.370 nan 0.000 0.518 256 V N 3.473 123.408 119.914 0.034 0.000 2.282 256 V HA -0.268 3.853 4.120 0.001 0.000 0.249 256 V C 1.778 177.912 176.094 0.067 0.000 1.057 256 V CA 1.880 64.208 62.300 0.045 0.000 1.032 256 V CB -0.188 31.654 31.823 0.031 0.000 0.645 256 V HN 0.544 nan 8.190 nan 0.000 0.447 257 D N 0.289 120.720 120.400 0.051 0.000 2.097 257 D HA -0.139 4.502 4.640 0.001 0.000 0.195 257 D C 2.217 178.558 176.300 0.068 0.000 0.989 257 D CA 1.701 55.730 54.000 0.047 0.000 0.827 257 D CB -0.300 40.510 40.800 0.016 0.000 0.966 257 D HN 0.483 nan 8.370 nan 0.000 0.456 258 A N 1.352 124.216 122.820 0.072 0.000 1.898 258 A HA 0.005 4.325 4.320 0.001 0.000 0.216 258 A C 2.365 180.100 177.584 0.252 0.000 1.181 258 A CA 2.074 54.167 52.037 0.093 0.000 0.620 258 A CB -0.652 18.435 19.000 0.144 0.000 0.819 258 A HN 0.239 nan 8.150 nan 0.000 0.442 259 A N -0.102 122.882 122.820 0.274 0.000 1.877 259 A HA -0.063 4.257 4.320 0.001 0.000 0.216 259 A C 2.157 179.988 177.584 0.411 0.000 1.186 259 A CA 1.527 53.794 52.037 0.384 0.000 0.620 259 A CB -0.658 18.439 19.000 0.162 0.000 0.822 259 A HN 0.471 nan 8.150 nan 0.000 0.443 260 L N -1.374 119.991 121.223 0.237 0.000 2.083 260 L HA -0.217 4.124 4.340 0.001 0.000 0.209 260 L C 2.622 179.561 176.870 0.114 0.000 1.083 260 L CA 1.784 56.723 54.840 0.166 0.000 0.752 260 L CB -0.714 41.409 42.059 0.106 0.000 0.899 260 L HN 0.722 nan 8.230 nan 0.000 0.433 261 H N -0.691 118.377 119.070 -0.003 0.000 2.321 261 H HA -0.226 4.330 4.556 0.001 0.000 0.300 261 H C 2.116 177.373 175.328 -0.118 0.000 1.087 261 H CA 1.994 57.974 56.048 -0.113 0.000 1.319 261 H CB -0.183 29.437 29.762 -0.238 0.000 1.379 261 H HN 0.193 nan 8.280 nan 0.000 0.501 262 Y N -0.291 120.011 120.300 0.002 0.000 2.181 262 Y HA -0.141 4.410 4.550 0.001 0.000 0.288 262 Y C 2.549 178.285 175.900 -0.272 0.000 1.146 262 Y CA 1.118 59.161 58.100 -0.096 0.000 1.164 262 Y CB -0.822 37.749 38.460 0.185 0.000 0.982 262 Y HN 0.289 nan 8.280 nan 0.000 0.515 263 L N 0.335 121.509 121.223 -0.082 0.000 1.989 263 L HA -0.216 4.125 4.340 0.001 0.000 0.211 263 L C 2.420 179.179 176.870 -0.185 0.000 1.071 263 L CA 2.160 56.837 54.840 -0.271 0.000 0.749 263 L CB -1.178 40.852 42.059 -0.049 0.000 0.890 263 L HN 0.148 nan 8.230 nan 0.000 0.431 264 A N -0.519 122.229 122.820 -0.121 0.000 1.940 264 A HA -0.257 4.064 4.320 0.001 0.000 0.219 264 A C 2.397 179.899 177.584 -0.136 0.000 1.176 264 A CA 2.048 54.020 52.037 -0.109 0.000 0.631 264 A CB -0.599 18.348 19.000 -0.087 0.000 0.814 264 A HN 0.559 nan 8.150 nan 0.000 0.446 265 R N -0.755 119.632 120.500 -0.188 0.000 2.092 265 R HA 0.038 4.378 4.340 0.001 0.000 0.231 265 R C 1.977 178.203 176.300 -0.124 0.000 1.119 265 R CA 1.270 57.279 56.100 -0.152 0.000 0.970 265 R CB -0.421 29.778 30.300 -0.168 0.000 0.864 265 R HN 0.505 nan 8.270 nan 0.000 0.440 266 L N -0.044 121.074 121.223 -0.174 0.000 2.109 266 L HA -0.132 4.209 4.340 0.001 0.000 0.207 266 L C 2.282 179.068 176.870 -0.140 0.000 1.086 266 L CA 0.759 55.487 54.840 -0.187 0.000 0.760 266 L CB -0.329 41.529 42.059 -0.334 0.000 0.910 266 L HN 0.011 nan 8.230 nan 0.000 0.437 267 V N 0.021 119.854 119.914 -0.134 0.000 2.261 267 V HA -0.292 3.829 4.120 0.001 0.000 0.246 267 V C 2.374 178.428 176.094 -0.067 0.000 1.047 267 V CA 1.924 64.170 62.300 -0.090 0.000 1.015 267 V CB -0.508 31.269 31.823 -0.077 0.000 0.642 267 V HN 0.463 nan 8.190 nan 0.000 0.446 268 E N 0.506 120.666 120.200 -0.067 0.000 2.086 268 E HA -0.278 4.073 4.350 0.001 0.000 0.200 268 E C 2.199 178.774 176.600 -0.042 0.000 1.012 268 E CA 1.557 57.928 56.400 -0.049 0.000 0.812 268 E CB -0.405 29.266 29.700 -0.049 0.000 0.743 268 E HN 0.613 nan 8.360 nan 0.000 0.453 269 A N 0.118 122.908 122.820 -0.049 0.000 2.121 269 A HA 0.083 4.404 4.320 0.001 0.000 0.218 269 A C 1.956 179.518 177.584 -0.036 0.000 1.154 269 A CA 1.181 53.195 52.037 -0.039 0.000 0.679 269 A CB -0.519 18.455 19.000 -0.043 0.000 0.795 269 A HN 0.407 nan 8.150 nan 0.000 0.458 270 G N -0.848 107.928 108.800 -0.041 0.000 2.143 270 G HA2 -0.243 3.718 3.960 0.001 0.000 0.249 270 G HA3 -0.243 3.718 3.960 0.001 0.000 0.249 270 G C -0.039 174.842 174.900 -0.032 0.000 0.981 270 G CA 0.453 45.533 45.100 -0.033 0.000 0.665 270 G HN 0.625 nan 8.290 nan 0.000 0.528 271 D N 0.243 120.618 120.400 -0.041 0.000 2.493 271 D HA 0.457 5.098 4.640 0.001 0.000 0.235 271 D C 1.508 177.784 176.300 -0.039 0.000 1.117 271 D CA -0.682 53.297 54.000 -0.035 0.000 0.930 271 D CB 0.507 41.287 40.800 -0.033 0.000 1.010 271 D HN 0.081 nan 8.370 nan 0.000 0.514 272 L N 4.023 125.228 121.223 -0.029 0.000 2.046 272 L HA -0.009 4.332 4.340 0.001 0.000 0.208 272 L C 2.117 178.980 176.870 -0.012 0.000 1.077 272 L CA 2.121 56.947 54.840 -0.024 0.000 0.747 272 L CB -0.498 41.552 42.059 -0.014 0.000 0.896 272 L HN 0.392 nan 8.230 nan 0.000 0.432 273 A N -1.329 121.487 122.820 -0.007 0.000 1.917 273 A HA -0.261 4.059 4.320 0.001 0.000 0.219 273 A C 2.411 179.999 177.584 0.006 0.000 1.182 273 A CA 2.307 54.345 52.037 0.002 0.000 0.633 273 A CB -1.074 17.926 19.000 0.000 0.000 0.819 273 A HN 0.546 nan 8.150 nan 0.000 0.448 274 S N -0.299 115.399 115.700 -0.003 0.000 2.382 274 S HA -0.099 4.372 4.470 0.001 0.000 0.228 274 S C 1.788 176.400 174.600 0.019 0.000 1.027 274 S CA 1.426 59.628 58.200 0.002 0.000 0.991 274 S CB -0.518 62.673 63.200 -0.015 0.000 0.823 274 S HN 0.577 nan 8.310 nan 0.000 0.469 275 I N 1.034 121.603 120.570 -0.003 0.000 2.113 275 I HA -0.237 3.934 4.170 0.001 0.000 0.238 275 I C 2.421 178.592 176.117 0.090 0.000 1.070 275 I CA 0.858 62.172 61.300 0.023 0.000 1.332 275 I CB -0.905 37.060 38.000 -0.058 0.000 1.044 275 I HN 0.333 nan 8.210 nan 0.000 0.402 276 C N 1.037 120.369 119.300 0.055 0.000 2.376 276 C HA -0.195 4.265 4.460 0.001 0.000 0.275 276 C C 2.989 178.020 174.990 0.069 0.000 1.200 276 C CA 1.036 60.090 59.018 0.061 0.000 1.756 276 C CB -1.363 26.401 27.740 0.039 0.000 2.050 276 C HN 0.430 nan 8.230 nan 0.000 0.460 277 R N 0.103 120.636 120.500 0.055 0.000 2.097 277 R HA -0.163 4.178 4.340 0.001 0.000 0.236 277 R C 2.489 178.830 176.300 0.069 0.000 1.135 277 R CA 1.529 57.661 56.100 0.053 0.000 0.934 277 R CB -0.402 29.919 30.300 0.035 0.000 0.846 277 R HN 0.378 nan 8.270 nan 0.000 0.431 278 R N 1.035 121.587 120.500 0.087 0.000 2.080 278 R HA -0.071 4.270 4.340 0.001 0.000 0.236 278 R C 2.332 178.681 176.300 0.082 0.000 1.137 278 R CA 1.350 57.507 56.100 0.096 0.000 0.943 278 R CB -1.106 29.295 30.300 0.170 0.000 0.846 278 R HN 0.272 nan 8.270 nan 0.000 0.431 279 L N -0.107 121.188 121.223 0.120 0.000 2.043 279 L HA -0.247 4.093 4.340 0.001 0.000 0.212 279 L C 2.549 179.452 176.870 0.054 0.000 1.075 279 L CA 1.593 56.479 54.840 0.077 0.000 0.752 279 L CB -0.379 41.747 42.059 0.111 0.000 0.891 279 L HN 0.231 nan 8.230 nan 0.000 0.432 280 M N -1.324 118.331 119.600 0.091 0.000 2.132 280 M HA -0.178 4.302 4.480 0.001 0.000 0.263 280 M C 2.249 178.670 176.300 0.202 0.000 1.065 280 M CA 1.316 56.710 55.300 0.158 0.000 1.122 280 M CB -0.217 32.487 32.600 0.173 0.000 1.365 280 M HN 0.087 nan 8.290 nan 0.000 0.411 281 V N 0.550 120.537 119.914 0.122 0.000 2.307 281 V HA -0.263 3.858 4.120 0.001 0.000 0.245 281 V C 2.157 178.291 176.094 0.068 0.000 1.045 281 V CA 1.763 64.124 62.300 0.101 0.000 1.024 281 V CB -0.524 31.330 31.823 0.052 0.000 0.651 281 V HN 0.386 nan 8.190 nan 0.000 0.449 282 I N 0.917 121.496 120.570 0.014 0.000 2.127 282 I HA -0.210 3.960 4.170 0.001 0.000 0.241 282 I C 2.639 178.730 176.117 -0.042 0.000 1.075 282 I CA 1.974 63.254 61.300 -0.033 0.000 1.334 282 I CB -0.977 36.969 38.000 -0.090 0.000 1.040 282 I HN 0.391 nan 8.210 nan 0.000 0.405 283 G N -0.544 108.216 108.800 -0.066 0.000 2.442 283 G HA2 -0.274 3.687 3.960 0.001 0.000 0.219 283 G HA3 -0.274 3.687 3.960 0.001 0.000 0.219 283 G C 1.529 176.283 174.900 -0.243 0.000 1.141 283 G CA 0.921 45.918 45.100 -0.172 0.000 0.763 283 G HN 0.356 nan 8.290 nan 0.000 0.554 284 Y N -0.224 120.067 120.300 -0.014 0.000 2.347 284 Y HA 0.158 4.708 4.550 -0.000 0.000 0.294 284 Y C 2.744 178.635 175.900 -0.014 0.000 1.117 284 Y CA 1.180 59.273 58.100 -0.011 0.000 1.184 284 Y CB 0.170 38.625 38.460 -0.008 0.000 1.047 284 Y HN 0.279 nan 8.280 nan 0.000 0.546 285 E N 0.222 120.494 120.200 0.119 0.000 2.033 285 E HA -0.164 4.187 4.350 0.001 0.000 0.189 285 E C 1.233 177.846 176.600 0.021 0.000 0.979 285 E CA 1.424 57.860 56.400 0.060 0.000 0.802 285 E CB 0.083 29.806 29.700 0.039 0.000 0.763 285 E HN 0.373 nan 8.360 nan 0.000 0.449 286 D N -0.182 120.216 120.400 -0.004 0.000 2.213 286 D HA 0.034 4.675 4.640 0.001 0.000 0.205 286 D C 0.689 176.969 176.300 -0.032 0.000 0.961 286 D CA 0.600 54.586 54.000 -0.023 0.000 0.853 286 D CB 0.505 41.281 40.800 -0.040 0.000 0.967 286 D HN 0.138 nan 8.370 nan 0.000 0.496 292 P HA 0.063 nan 4.420 nan 0.000 0.221 292 P C 0.920 178.191 177.300 -0.048 0.000 1.150 292 P CA 0.901 63.983 63.100 -0.030 0.000 0.800 292 P CB 0.346 32.051 31.700 0.010 0.000 0.787 293 A N 0.397 123.195 122.820 -0.037 0.000 1.930 293 A HA -0.054 4.267 4.320 0.001 0.000 0.217 293 A C 2.299 179.846 177.584 -0.062 0.000 1.175 293 A CA 1.861 53.877 52.037 -0.036 0.000 0.627 293 A CB -1.484 17.502 19.000 -0.022 0.000 0.815 293 A HN 0.204 nan 8.150 nan 0.000 0.443 294 A N -0.379 122.394 122.820 -0.079 0.000 2.015 294 A HA 0.273 4.593 4.320 0.001 0.000 0.219 294 A C 2.386 179.868 177.584 -0.171 0.000 1.163 294 A CA 1.704 53.683 52.037 -0.098 0.000 0.646 294 A CB -0.711 18.238 19.000 -0.084 0.000 0.806 294 A HN 0.889 nan 8.150 nan 0.000 0.448 295 A N 0.059 122.728 122.820 -0.252 0.000 1.854 295 A HA 0.244 4.564 4.320 0.001 0.000 0.214 295 A C 2.523 179.804 177.584 -0.505 0.000 1.192 295 A CA 1.817 53.521 52.037 -0.556 0.000 0.611 295 A CB -1.127 17.429 19.000 -0.739 0.000 0.832 295 A HN 0.987 nan 8.150 nan 0.000 0.442 296 A N -0.258 122.434 122.820 -0.214 0.000 1.883 296 A HA -0.223 4.097 4.320 0.001 0.000 0.217 296 A C 2.269 179.840 177.584 -0.021 0.000 1.186 296 A CA 1.869 53.897 52.037 -0.016 0.000 0.624 296 A CB -0.569 18.449 19.000 0.030 0.000 0.822 296 A HN 0.516 nan 8.150 nan 0.000 0.444 297 R N -0.769 119.700 120.500 -0.051 0.000 2.193 297 R HA -0.106 4.235 4.340 0.001 0.000 0.229 297 R C 1.737 178.021 176.300 -0.027 0.000 1.110 297 R CA 1.663 57.745 56.100 -0.030 0.000 0.988 297 R CB -0.433 29.846 30.300 -0.035 0.000 0.871 297 R HN 0.538 nan 8.270 nan 0.000 0.458 298 T N 0.042 114.562 114.554 -0.056 0.000 2.867 298 T HA -0.063 4.287 4.350 0.001 0.000 0.268 298 T C 1.777 176.490 174.700 0.023 0.000 1.057 298 T CA 1.195 63.277 62.100 -0.030 0.000 1.136 298 T CB 0.002 68.825 68.868 -0.076 0.000 0.874 298 T HN 0.036 nan 8.240 nan 0.000 0.466 299 V N 2.461 122.407 119.914 0.053 0.000 2.343 299 V HA -0.208 3.913 4.120 0.001 0.000 0.247 299 V C 2.292 178.415 176.094 0.049 0.000 1.051 299 V CA 1.694 64.043 62.300 0.081 0.000 1.036 299 V CB -0.773 31.123 31.823 0.122 0.000 0.654 299 V HN 0.429 nan 8.190 nan 0.000 0.451 300 N N 0.960 119.681 118.700 0.034 0.000 2.084 300 N HA -0.134 4.607 4.740 0.001 0.000 0.190 300 N C 1.893 177.416 175.510 0.022 0.000 1.030 300 N CA 1.719 54.784 53.050 0.024 0.000 0.849 300 N CB -0.741 37.756 38.487 0.017 0.000 1.012 300 N HN 0.471 nan 8.380 nan 0.000 0.423 301 A N 0.568 123.399 122.820 0.020 0.000 1.892 301 A HA -0.144 4.177 4.320 0.001 0.000 0.218 301 A C 2.417 180.017 177.584 0.027 0.000 1.188 301 A CA 1.658 53.708 52.037 0.021 0.000 0.631 301 A CB -1.029 17.983 19.000 0.020 0.000 0.822 301 A HN 0.129 nan 8.150 nan 0.000 0.447 302 V N 0.029 119.963 119.914 0.033 0.000 2.343 302 V HA -0.259 3.862 4.120 0.001 0.000 0.247 302 V C 2.575 178.685 176.094 0.028 0.000 1.051 302 V CA 1.932 64.254 62.300 0.036 0.000 1.036 302 V CB -0.707 31.145 31.823 0.048 0.000 0.654 302 V HN 0.571 nan 8.190 nan 0.000 0.451 303 L N -0.139 121.100 121.223 0.027 0.000 2.017 303 L HA -0.190 4.150 4.340 0.001 0.000 0.208 303 L C 2.757 179.637 176.870 0.017 0.000 1.073 303 L CA 1.698 56.550 54.840 0.021 0.000 0.745 303 L CB -0.831 41.241 42.059 0.021 0.000 0.894 303 L HN 0.379 nan 8.230 nan 0.000 0.432 304 A N 0.037 122.867 122.820 0.016 0.000 1.883 304 A HA -0.227 4.094 4.320 0.001 0.000 0.217 304 A C 2.543 180.134 177.584 0.012 0.000 1.186 304 A CA 1.915 53.960 52.037 0.013 0.000 0.624 304 A CB -0.831 18.177 19.000 0.013 0.000 0.822 304 A HN 0.425 nan 8.150 nan 0.000 0.444 305 A N -0.001 122.827 122.820 0.015 0.000 1.892 305 A HA -0.245 4.076 4.320 0.001 0.000 0.218 305 A C 1.916 179.506 177.584 0.009 0.000 1.188 305 A CA 1.911 53.955 52.037 0.012 0.000 0.631 305 A CB -0.673 18.337 19.000 0.017 0.000 0.822 305 A HN 0.682 nan 8.150 nan 0.000 0.447 306 E N -0.234 119.972 120.200 0.011 0.000 2.072 306 E HA -0.173 4.177 4.350 0.001 0.000 0.191 306 E C 2.069 178.673 176.600 0.006 0.000 0.985 306 E CA 1.320 57.725 56.400 0.008 0.000 0.801 306 E CB -0.179 29.527 29.700 0.010 0.000 0.750 306 E HN 0.619 nan 8.360 nan 0.000 0.452 307 K N 0.720 121.125 120.400 0.007 0.000 2.057 307 K HA -0.112 4.208 4.320 0.001 0.000 0.207 307 K C 2.160 178.762 176.600 0.004 0.000 1.049 307 K CA 1.059 57.349 56.287 0.006 0.000 0.931 307 K CB -0.096 32.408 32.500 0.007 0.000 0.714 307 K HN 0.088 nan 8.250 nan 0.000 0.440 308 L N 0.060 121.285 121.223 0.004 0.000 2.131 308 L HA 0.024 4.364 4.340 0.001 0.000 0.206 308 L C 1.078 177.949 176.870 0.001 0.000 1.087 308 L CA 0.500 55.342 54.840 0.003 0.000 0.767 308 L CB -0.800 41.261 42.059 0.003 0.000 0.917 308 L HN 0.410 nan 8.230 nan 0.000 0.441 309 G N 0.169 108.969 108.800 0.000 0.000 2.846 309 G HA2 -0.237 3.723 3.960 0.001 0.000 0.660 309 G HA3 -0.237 3.723 3.960 0.001 0.000 0.660 309 G C -0.602 174.295 174.900 -0.005 0.000 1.464 309 G CA -0.739 44.359 45.100 -0.003 0.000 0.891 309 G HN 0.070 nan 8.290 nan 0.000 0.552 310 L N 1.718 122.935 121.223 -0.009 0.000 2.453 310 L HA 0.375 4.716 4.340 0.001 0.000 0.261 310 L C 0.171 177.035 176.870 -0.010 0.000 1.179 310 L CA -1.184 53.649 54.840 -0.012 0.000 0.813 310 L CB 0.689 42.737 42.059 -0.019 0.000 1.110 310 L HN 0.633 nan 8.230 nan 0.000 0.466 311 P HA -0.084 nan 4.420 nan 0.000 0.222 311 P C 0.914 178.208 177.300 -0.009 0.000 1.153 311 P CA 0.991 64.084 63.100 -0.012 0.000 0.798 311 P CB 0.316 32.010 31.700 -0.011 0.000 0.796 312 E N 0.207 120.404 120.200 -0.006 0.000 2.268 312 E HA -0.062 4.288 4.350 0.001 0.000 0.195 312 E C 2.087 178.687 176.600 -0.001 0.000 0.995 312 E CA 0.719 57.117 56.400 -0.003 0.000 0.836 312 E CB -0.356 29.343 29.700 -0.001 0.000 0.763 312 E HN 0.228 nan 8.360 nan 0.000 0.491 313 A N 2.024 124.843 122.820 -0.002 0.000 2.084 313 A HA -0.277 4.044 4.320 0.001 0.000 0.221 313 A C 2.055 179.640 177.584 0.001 0.000 1.161 313 A CA 1.736 53.773 52.037 0.000 0.000 0.653 313 A CB -0.737 18.261 19.000 -0.002 0.000 0.802 313 A HN 0.313 nan 8.150 nan 0.000 0.457 314 R N -0.155 120.343 120.500 -0.004 0.000 2.159 314 R HA -0.104 4.237 4.340 0.001 0.000 0.237 314 R C 1.672 177.976 176.300 0.008 0.000 1.131 314 R CA 1.804 57.902 56.100 -0.004 0.000 0.982 314 R CB -0.716 29.577 30.300 -0.011 0.000 0.868 314 R HN 0.486 nan 8.270 nan 0.000 0.453 315 I N 1.915 122.490 120.570 0.008 0.000 2.110 315 I HA -0.145 4.026 4.170 0.001 0.000 0.236 315 I C -0.476 175.651 176.117 0.017 0.000 1.068 315 I CA 0.975 62.282 61.300 0.012 0.000 1.333 315 I CB -0.992 37.012 38.000 0.008 0.000 1.054 315 I HN 0.174 nan 8.210 nan 0.000 0.402 316 P HA -0.145 nan 4.420 nan 0.000 0.217 316 P C 1.996 179.315 177.300 0.031 0.000 1.150 316 P CA 1.557 64.670 63.100 0.021 0.000 0.832 316 P CB -0.084 31.627 31.700 0.018 0.000 0.787 317 L N -0.382 120.862 121.223 0.035 0.000 2.012 317 L HA -0.198 4.143 4.340 0.001 0.000 0.210 317 L C 2.764 179.679 176.870 0.076 0.000 1.073 317 L CA 1.877 56.752 54.840 0.057 0.000 0.748 317 L CB -1.398 40.688 42.059 0.043 0.000 0.891 317 L HN -0.040 nan 8.230 nan 0.000 0.431 318 A N -0.137 122.717 122.820 0.058 0.000 1.883 318 A HA -0.265 4.055 4.320 0.001 0.000 0.217 318 A C 1.917 179.533 177.584 0.053 0.000 1.186 318 A CA 2.143 54.218 52.037 0.063 0.000 0.624 318 A CB -0.650 18.376 19.000 0.043 0.000 0.822 318 A HN 0.361 nan 8.150 nan 0.000 0.444 319 D N -0.334 120.088 120.400 0.037 0.000 2.116 319 D HA -0.139 4.502 4.640 0.001 0.000 0.193 319 D C 2.045 178.361 176.300 0.026 0.000 0.998 319 D CA 1.667 55.684 54.000 0.027 0.000 0.836 319 D CB -0.405 40.406 40.800 0.019 0.000 0.951 319 D HN 0.220 nan 8.370 nan 0.000 0.449 320 V N 0.192 120.126 119.914 0.033 0.000 2.358 320 V HA -0.193 3.927 4.120 0.001 0.000 0.246 320 V C 2.635 178.745 176.094 0.026 0.000 1.047 320 V CA 0.932 63.246 62.300 0.024 0.000 1.035 320 V CB -0.512 31.330 31.823 0.032 0.000 0.658 320 V HN 0.061 nan 8.190 nan 0.000 0.452 321 V N 0.045 119.997 119.914 0.064 0.000 2.252 321 V HA -0.280 3.841 4.120 0.001 0.000 0.249 321 V C 2.445 178.554 176.094 0.025 0.000 1.056 321 V CA 2.315 64.652 62.300 0.062 0.000 1.022 321 V CB -0.609 31.317 31.823 0.172 0.000 0.641 321 V HN 0.409 nan 8.190 nan 0.000 0.445 322 V N 0.097 120.031 119.914 0.035 0.000 2.261 322 V HA -0.296 3.824 4.120 0.001 0.000 0.246 322 V C 2.390 178.485 176.094 0.002 0.000 1.047 322 V CA 2.337 64.649 62.300 0.019 0.000 1.015 322 V CB -0.807 31.029 31.823 0.023 0.000 0.642 322 V HN 0.609 nan 8.190 nan 0.000 0.446 323 D N 0.351 120.751 120.400 -0.001 0.000 2.177 323 D HA -0.222 4.418 4.640 0.001 0.000 0.189 323 D C 2.002 178.286 176.300 -0.026 0.000 1.002 323 D CA 1.987 55.978 54.000 -0.013 0.000 0.845 323 D CB -0.353 40.438 40.800 -0.015 0.000 0.960 323 D HN 0.381 nan 8.370 nan 0.000 0.447 324 L N -0.312 120.890 121.223 -0.035 0.000 2.131 324 L HA -0.178 4.162 4.340 0.001 0.000 0.210 324 L C 2.914 179.753 176.870 -0.053 0.000 1.092 324 L CA 0.705 55.512 54.840 -0.055 0.000 0.759 324 L CB -0.389 41.626 42.059 -0.074 0.000 0.903 324 L HN 0.235 nan 8.230 nan 0.000 0.435 325 C N -0.325 118.950 119.300 -0.041 0.000 2.411 325 C HA -0.048 4.413 4.460 0.001 0.000 0.279 325 C C 1.502 176.477 174.990 -0.024 0.000 1.288 325 C CA 0.258 59.257 59.018 -0.033 0.000 1.764 325 C CB -0.902 26.829 27.740 -0.015 0.000 1.974 325 C HN 0.231 nan 8.230 nan 0.000 0.498 326 L N 0.000 121.211 121.223 -0.021 0.000 2.949 326 L HA 0.000 4.341 4.340 0.001 0.000 0.249 326 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 326 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 326 L HN 0.000 nan 8.230 nan 0.000 0.502