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_B 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 0.000 175.905 175.900 0.008 0.000 1.272 241 Y CA 0.000 58.106 58.100 0.010 0.000 1.940 241 Y CB 0.000 38.475 38.460 0.024 0.000 1.050 242 D N 2.900 123.069 120.400 -0.385 0.000 2.583 242 D HA 0.332 4.972 4.640 0.001 0.000 0.248 242 D C 0.041 176.016 176.300 -0.541 0.000 1.209 242 D CA -0.689 53.140 54.000 -0.285 0.000 0.848 242 D CB 1.416 42.160 40.800 -0.094 0.000 1.431 242 D HN 0.274 nan 8.370 nan 0.000 0.436 243 V N 0.600 120.359 119.914 -0.258 0.000 2.282 243 V HA -0.245 3.876 4.120 0.001 0.000 0.249 243 V C 2.372 178.284 176.094 -0.303 0.000 1.057 243 V CA 1.967 64.127 62.300 -0.234 0.000 1.032 243 V CB -0.725 31.102 31.823 0.007 0.000 0.645 243 V HN 0.662 nan 8.190 nan 0.000 0.447 244 I N -0.098 120.368 120.570 -0.173 0.000 2.226 244 I HA -0.193 3.977 4.170 0.001 0.000 0.245 244 I C 2.479 178.554 176.117 -0.071 0.000 1.100 244 I CA 1.754 63.011 61.300 -0.071 0.000 1.374 244 I CB -0.204 37.777 38.000 -0.033 0.000 1.057 244 I HN 0.234 nan 8.210 nan 0.000 0.413 245 S N 0.649 116.244 115.700 -0.176 0.000 2.368 245 S HA -0.094 4.377 4.470 0.001 0.000 0.224 245 S C 2.192 176.631 174.600 -0.269 0.000 1.029 245 S CA 1.099 59.186 58.200 -0.188 0.000 0.988 245 S CB -0.636 62.453 63.200 -0.185 0.000 0.838 245 S HN 0.632 nan 8.310 nan 0.000 0.462 246 A N 1.413 123.946 122.820 -0.478 0.000 1.902 246 A HA -0.068 4.253 4.320 0.001 0.000 0.217 246 A C 1.843 179.099 177.584 -0.546 0.000 1.181 246 A CA 1.365 53.064 52.037 -0.564 0.000 0.623 246 A CB -0.949 17.555 19.000 -0.827 0.000 0.818 246 A HN 0.442 nan 8.150 nan 0.000 0.443 247 F N 0.784 120.255 119.950 -0.799 0.000 2.063 247 F HA -0.322 4.205 4.527 0.001 0.000 0.298 247 F C 2.442 178.152 175.800 -0.150 0.000 1.105 247 F CA 2.493 60.287 58.000 -0.345 0.000 1.215 247 F CB -0.802 38.074 39.000 -0.207 0.000 0.972 247 F HN 0.435 nan 8.300 nan 0.000 0.483 248 Q N 0.054 119.715 119.800 -0.232 0.000 2.050 248 Q HA -0.246 4.095 4.340 0.001 0.000 0.202 248 Q C 2.289 178.168 176.000 -0.201 0.000 0.980 248 Q CA 2.032 57.670 55.803 -0.274 0.000 0.840 248 Q CB -0.148 28.504 28.738 -0.143 0.000 0.898 248 Q HN 0.454 nan 8.270 nan 0.000 0.424 249 K N 0.046 120.358 120.400 -0.148 0.000 2.057 249 K HA -0.149 4.172 4.320 0.001 0.000 0.207 249 K C 2.313 178.877 176.600 -0.060 0.000 1.049 249 K CA 1.591 57.824 56.287 -0.089 0.000 0.931 249 K CB -0.196 32.265 32.500 -0.065 0.000 0.714 249 K HN 0.289 nan 8.250 nan 0.000 0.440 250 S N 0.875 116.554 115.700 -0.036 0.000 2.399 250 S HA -0.126 4.345 4.470 0.001 0.000 0.231 250 S C 1.961 176.540 174.600 -0.034 0.000 1.022 250 S CA 0.988 59.209 58.200 0.035 0.000 0.983 250 S CB -0.475 62.843 63.200 0.197 0.000 0.803 250 S HN 0.221 nan 8.310 nan 0.000 0.480 251 I N 1.327 121.810 120.570 -0.145 0.000 2.333 251 I HA -0.070 4.100 4.170 0.001 0.000 0.246 251 I C 3.006 179.054 176.117 -0.115 0.000 1.106 251 I CA 0.861 62.057 61.300 -0.173 0.000 1.411 251 I CB -0.373 37.428 38.000 -0.331 0.000 1.082 251 I HN 0.254 nan 8.210 nan 0.000 0.420 252 R N 0.921 121.355 120.500 -0.110 0.000 2.105 252 R HA -0.128 4.212 4.340 0.001 0.000 0.239 252 R C 2.127 178.401 176.300 -0.045 0.000 1.135 252 R CA 1.554 57.611 56.100 -0.071 0.000 0.967 252 R CB -0.699 29.563 30.300 -0.064 0.000 0.861 252 R HN 0.414 nan 8.270 nan 0.000 0.442 253 G N -0.436 108.345 108.800 -0.033 0.000 2.920 253 G HA2 -0.048 3.913 3.960 0.001 0.000 0.208 253 G HA3 -0.048 3.913 3.960 0.001 0.000 0.208 253 G C 0.247 175.142 174.900 -0.009 0.000 1.159 253 G CA 0.169 45.261 45.100 -0.013 0.000 0.784 253 G HN 0.179 nan 8.290 nan 0.000 0.535 254 S N -0.480 115.207 115.700 -0.020 0.000 3.586 254 S HA -0.179 4.292 4.470 0.001 0.000 0.309 254 S C 0.119 174.719 174.600 0.001 0.000 1.195 254 S CA 0.834 59.025 58.200 -0.015 0.000 0.895 254 S CB -1.101 62.092 63.200 -0.013 0.000 0.983 254 S HN 0.589 nan 8.310 nan 0.000 0.563 255 D N 1.273 121.680 120.400 0.012 0.000 2.494 255 D HA 0.451 5.092 4.640 0.001 0.000 0.217 255 D C 1.139 177.469 176.300 0.050 0.000 1.153 255 D CA -0.225 53.796 54.000 0.034 0.000 0.954 255 D CB 0.633 41.465 40.800 0.053 0.000 1.034 255 D HN 0.093 nan 8.370 nan 0.000 0.518 256 V N 3.308 123.245 119.914 0.039 0.000 2.252 256 V HA -0.277 3.843 4.120 0.001 0.000 0.249 256 V C 1.797 177.936 176.094 0.075 0.000 1.056 256 V CA 1.764 64.095 62.300 0.051 0.000 1.022 256 V CB -0.255 31.590 31.823 0.035 0.000 0.641 256 V HN 0.487 nan 8.190 nan 0.000 0.445 257 D N 0.235 120.670 120.400 0.057 0.000 2.123 257 D HA -0.145 4.496 4.640 0.001 0.000 0.196 257 D C 2.194 178.539 176.300 0.076 0.000 0.992 257 D CA 1.798 55.830 54.000 0.053 0.000 0.833 257 D CB -0.362 40.452 40.800 0.023 0.000 0.954 257 D HN 0.474 nan 8.370 nan 0.000 0.455 258 A N 0.880 123.752 122.820 0.087 0.000 1.929 258 A HA 0.056 4.376 4.320 0.001 0.000 0.216 258 A C 2.300 180.062 177.584 0.296 0.000 1.176 258 A CA 1.918 54.027 52.037 0.119 0.000 0.628 258 A CB -0.596 18.503 19.000 0.166 0.000 0.816 258 A HN 0.225 nan 8.150 nan 0.000 0.444 259 A N -0.154 122.844 122.820 0.297 0.000 1.902 259 A HA -0.024 4.296 4.320 0.001 0.000 0.217 259 A C 2.126 179.982 177.584 0.453 0.000 1.181 259 A CA 1.487 53.768 52.037 0.407 0.000 0.623 259 A CB -0.554 18.552 19.000 0.177 0.000 0.818 259 A HN 0.468 nan 8.150 nan 0.000 0.443 260 L N -1.635 119.745 121.223 0.261 0.000 2.156 260 L HA -0.123 4.217 4.340 0.001 0.000 0.208 260 L C 2.554 179.494 176.870 0.116 0.000 1.095 260 L CA 1.455 56.402 54.840 0.179 0.000 0.770 260 L CB -0.687 41.441 42.059 0.116 0.000 0.914 260 L HN 0.678 nan 8.230 nan 0.000 0.439 261 H N -0.346 118.729 119.070 0.008 0.000 2.319 261 H HA -0.246 4.311 4.556 0.001 0.000 0.299 261 H C 2.099 177.365 175.328 -0.102 0.000 1.092 261 H CA 2.152 58.138 56.048 -0.104 0.000 1.302 261 H CB -0.193 29.424 29.762 -0.241 0.000 1.373 261 H HN 0.187 nan 8.280 nan 0.000 0.497 262 Y N -0.416 119.895 120.300 0.019 0.000 2.200 262 Y HA -0.113 4.437 4.550 0.001 0.000 0.290 262 Y C 2.527 178.263 175.900 -0.274 0.000 1.137 262 Y CA 1.050 59.099 58.100 -0.086 0.000 1.163 262 Y CB -0.755 37.811 38.460 0.177 0.000 0.988 262 Y HN 0.290 nan 8.280 nan 0.000 0.518 263 L N 0.378 121.559 121.223 -0.071 0.000 2.013 263 L HA -0.222 4.119 4.340 0.001 0.000 0.212 263 L C 2.366 179.123 176.870 -0.188 0.000 1.073 263 L CA 2.143 56.818 54.840 -0.275 0.000 0.753 263 L CB -1.136 40.904 42.059 -0.031 0.000 0.890 263 L HN 0.145 nan 8.230 nan 0.000 0.432 264 A N -0.616 122.127 122.820 -0.128 0.000 1.940 264 A HA -0.230 4.090 4.320 0.001 0.000 0.219 264 A C 2.424 179.921 177.584 -0.144 0.000 1.176 264 A CA 1.917 53.882 52.037 -0.121 0.000 0.631 264 A CB -0.539 18.395 19.000 -0.109 0.000 0.814 264 A HN 0.543 nan 8.150 nan 0.000 0.446 265 R N -0.800 119.585 120.500 -0.192 0.000 2.090 265 R HA 0.077 4.418 4.340 0.001 0.000 0.228 265 R C 2.015 178.243 176.300 -0.120 0.000 1.110 265 R CA 1.190 57.199 56.100 -0.152 0.000 0.973 265 R CB -0.397 29.805 30.300 -0.164 0.000 0.869 265 R HN 0.494 nan 8.270 nan 0.000 0.440 266 L N -0.025 121.099 121.223 -0.166 0.000 2.056 266 L HA -0.152 4.189 4.340 0.001 0.000 0.207 266 L C 2.313 179.102 176.870 -0.135 0.000 1.078 266 L CA 0.872 55.605 54.840 -0.178 0.000 0.749 266 L CB -0.367 41.499 42.059 -0.322 0.000 0.901 266 L HN 0.025 nan 8.230 nan 0.000 0.433 267 V N -0.005 119.829 119.914 -0.132 0.000 2.261 267 V HA -0.302 3.819 4.120 0.001 0.000 0.246 267 V C 2.535 178.589 176.094 -0.065 0.000 1.047 267 V CA 2.109 64.356 62.300 -0.089 0.000 1.015 267 V CB -0.370 31.407 31.823 -0.077 0.000 0.642 267 V HN 0.458 nan 8.190 nan 0.000 0.446 268 E N 0.624 120.784 120.200 -0.066 0.000 2.160 268 E HA -0.186 4.165 4.350 0.001 0.000 0.195 268 E C 1.963 178.538 176.600 -0.042 0.000 0.991 268 E CA 1.561 57.931 56.400 -0.049 0.000 0.810 268 E CB -0.395 29.275 29.700 -0.049 0.000 0.742 268 E HN 0.553 nan 8.360 nan 0.000 0.466 269 A N -0.492 122.299 122.820 -0.048 0.000 2.119 269 A HA 0.229 4.549 4.320 0.001 0.000 0.217 269 A C 1.948 179.511 177.584 -0.035 0.000 1.153 269 A CA 1.068 53.083 52.037 -0.037 0.000 0.692 269 A CB -0.763 18.215 19.000 -0.038 0.000 0.799 269 A HN 0.555 nan 8.150 nan 0.000 0.458 270 G N -0.393 108.382 108.800 -0.042 0.000 2.155 270 G HA2 -0.279 3.682 3.960 0.001 0.000 0.257 270 G HA3 -0.279 3.682 3.960 0.001 0.000 0.257 270 G C 0.006 174.888 174.900 -0.031 0.000 0.983 270 G CA 0.527 45.607 45.100 -0.034 0.000 0.676 270 G HN 0.665 nan 8.290 nan 0.000 0.528 271 D N 0.173 120.551 120.400 -0.037 0.000 2.500 271 D HA 0.429 5.069 4.640 0.001 0.000 0.219 271 D C 1.552 177.833 176.300 -0.032 0.000 1.137 271 D CA -0.677 53.306 54.000 -0.030 0.000 0.946 271 D CB 0.337 41.120 40.800 -0.027 0.000 1.022 271 D HN 0.080 nan 8.370 nan 0.000 0.518 272 L N 4.037 125.246 121.223 -0.024 0.000 2.083 272 L HA 0.020 4.361 4.340 0.001 0.000 0.209 272 L C 2.030 178.896 176.870 -0.007 0.000 1.083 272 L CA 2.019 56.848 54.840 -0.019 0.000 0.752 272 L CB -0.600 41.452 42.059 -0.012 0.000 0.899 272 L HN 0.403 nan 8.230 nan 0.000 0.433 273 A N -0.693 122.125 122.820 -0.004 0.000 1.883 273 A HA -0.268 4.053 4.320 0.001 0.000 0.217 273 A C 2.492 180.081 177.584 0.009 0.000 1.186 273 A CA 2.448 54.487 52.037 0.004 0.000 0.624 273 A CB -1.204 17.797 19.000 0.002 0.000 0.822 273 A HN 0.665 nan 8.150 nan 0.000 0.444 274 S N -0.151 115.549 115.700 0.001 0.000 2.406 274 S HA -0.048 4.422 4.470 0.001 0.000 0.228 274 S C 1.846 176.461 174.600 0.025 0.000 1.020 274 S CA 1.136 59.341 58.200 0.008 0.000 0.965 274 S CB -0.759 62.438 63.200 -0.004 0.000 0.798 274 S HN 0.488 nan 8.310 nan 0.000 0.488 275 I N 1.563 122.136 120.570 0.005 0.000 2.142 275 I HA -0.217 3.953 4.170 0.001 0.000 0.240 275 I C 2.695 178.870 176.117 0.096 0.000 1.078 275 I CA 1.173 62.492 61.300 0.032 0.000 1.343 275 I CB -0.967 37.004 38.000 -0.048 0.000 1.046 275 I HN 0.381 nan 8.210 nan 0.000 0.405 276 C N 0.809 120.144 119.300 0.059 0.000 2.393 276 C HA -0.176 4.285 4.460 0.001 0.000 0.276 276 C C 2.974 178.005 174.990 0.069 0.000 1.215 276 C CA 0.950 60.006 59.018 0.063 0.000 1.743 276 C CB -1.285 26.480 27.740 0.041 0.000 2.044 276 C HN 0.418 nan 8.230 nan 0.000 0.464 277 R N 0.179 120.712 120.500 0.055 0.000 2.094 277 R HA -0.185 4.156 4.340 0.001 0.000 0.239 277 R C 2.416 178.755 176.300 0.065 0.000 1.137 277 R CA 1.778 57.909 56.100 0.051 0.000 0.943 277 R CB -0.428 29.892 30.300 0.034 0.000 0.850 277 R HN 0.344 nan 8.270 nan 0.000 0.433 278 R N 1.110 121.659 120.500 0.082 0.000 2.083 278 R HA -0.060 4.281 4.340 0.001 0.000 0.237 278 R C 2.156 178.504 176.300 0.080 0.000 1.137 278 R CA 1.435 57.591 56.100 0.092 0.000 0.951 278 R CB -0.742 29.652 30.300 0.157 0.000 0.851 278 R HN 0.224 nan 8.270 nan 0.000 0.434 279 L N -0.521 120.770 121.223 0.114 0.000 2.131 279 L HA -0.181 4.159 4.340 0.001 0.000 0.210 279 L C 2.412 179.313 176.870 0.052 0.000 1.092 279 L CA 1.390 56.273 54.840 0.071 0.000 0.759 279 L CB -0.322 41.803 42.059 0.110 0.000 0.903 279 L HN 0.300 nan 8.230 nan 0.000 0.435 280 M N -1.249 118.405 119.600 0.091 0.000 2.132 280 M HA -0.165 4.316 4.480 0.001 0.000 0.263 280 M C 2.268 178.688 176.300 0.200 0.000 1.065 280 M CA 1.257 56.654 55.300 0.161 0.000 1.122 280 M CB -0.194 32.505 32.600 0.166 0.000 1.365 280 M HN 0.065 nan 8.290 nan 0.000 0.411 281 V N 0.745 120.728 119.914 0.115 0.000 2.295 281 V HA -0.268 3.853 4.120 0.001 0.000 0.246 281 V C 2.181 178.317 176.094 0.069 0.000 1.049 281 V CA 1.775 64.132 62.300 0.095 0.000 1.024 281 V CB -0.539 31.312 31.823 0.047 0.000 0.648 281 V HN 0.404 nan 8.190 nan 0.000 0.447 282 I N 0.801 121.380 120.570 0.015 0.000 2.127 282 I HA -0.213 3.957 4.170 0.001 0.000 0.241 282 I C 2.685 178.771 176.117 -0.052 0.000 1.075 282 I CA 1.905 63.182 61.300 -0.038 0.000 1.334 282 I CB -1.110 36.831 38.000 -0.098 0.000 1.040 282 I HN 0.411 nan 8.210 nan 0.000 0.405 283 G N -0.126 108.629 108.800 -0.075 0.000 2.505 283 G HA2 -0.290 3.670 3.960 0.001 0.000 0.220 283 G HA3 -0.290 3.670 3.960 0.001 0.000 0.220 283 G C 1.466 176.192 174.900 -0.290 0.000 1.145 283 G CA 1.091 46.073 45.100 -0.196 0.000 0.761 283 G HN 0.334 nan 8.290 nan 0.000 0.571 284 Y N -0.229 120.060 120.300 -0.018 0.000 2.397 284 Y HA 0.196 4.746 4.550 0.000 0.000 0.292 284 Y C 2.634 178.524 175.900 -0.017 0.000 1.115 284 Y CA 1.096 59.187 58.100 -0.015 0.000 1.208 284 Y CB 0.180 38.633 38.460 -0.010 0.000 1.046 284 Y HN 0.356 nan 8.280 nan 0.000 0.552 285 E N -0.164 120.097 120.200 0.102 0.000 2.099 285 E HA -0.113 4.238 4.350 0.001 0.000 0.191 285 E C 1.036 177.644 176.600 0.014 0.000 0.962 285 E CA 1.094 57.527 56.400 0.055 0.000 0.826 285 E CB 0.176 29.898 29.700 0.037 0.000 0.788 285 E HN 0.302 nan 8.360 nan 0.000 0.461 286 D N -0.193 120.200 120.400 -0.013 0.000 2.301 286 D HA 0.103 4.743 4.640 0.001 0.000 0.206 286 D C 0.525 176.800 176.300 -0.042 0.000 0.979 286 D CA 0.304 54.285 54.000 -0.031 0.000 0.874 286 D CB 0.796 41.567 40.800 -0.049 0.000 0.968 286 D HN 0.126 nan 8.370 nan 0.000 0.510 292 P HA 0.124 nan 4.420 nan 0.000 0.227 292 P C 1.008 178.277 177.300 -0.052 0.000 1.161 292 P CA 0.497 63.572 63.100 -0.042 0.000 0.788 292 P CB 0.363 32.061 31.700 -0.002 0.000 0.822 293 A N 0.576 123.371 122.820 -0.041 0.000 1.968 293 A HA 0.065 4.386 4.320 0.001 0.000 0.217 293 A C 2.368 179.915 177.584 -0.061 0.000 1.169 293 A CA 1.718 53.733 52.037 -0.037 0.000 0.638 293 A CB -1.357 17.629 19.000 -0.024 0.000 0.812 293 A HN 0.211 nan 8.150 nan 0.000 0.446 294 A N -0.050 122.722 122.820 -0.080 0.000 1.897 294 A HA 0.244 4.564 4.320 0.001 0.000 0.215 294 A C 2.493 179.975 177.584 -0.170 0.000 1.181 294 A CA 1.802 53.779 52.037 -0.099 0.000 0.620 294 A CB -0.991 17.955 19.000 -0.090 0.000 0.821 294 A HN 0.956 nan 8.150 nan 0.000 0.443 295 A N 0.161 122.827 122.820 -0.256 0.000 1.865 295 A HA 0.088 4.409 4.320 0.001 0.000 0.217 295 A C 2.544 179.842 177.584 -0.477 0.000 1.191 295 A CA 2.409 54.115 52.037 -0.551 0.000 0.623 295 A CB -1.199 17.375 19.000 -0.710 0.000 0.826 295 A HN 1.109 nan 8.150 nan 0.000 0.444 296 A N -0.491 122.208 122.820 -0.201 0.000 1.908 296 A HA -0.205 4.116 4.320 0.001 0.000 0.218 296 A C 2.239 179.813 177.584 -0.016 0.000 1.181 296 A CA 1.666 53.693 52.037 -0.016 0.000 0.627 296 A CB -0.525 18.488 19.000 0.021 0.000 0.818 296 A HN 0.541 nan 8.150 nan 0.000 0.445 297 R N -0.995 119.477 120.500 -0.047 0.000 2.152 297 R HA -0.085 4.255 4.340 0.001 0.000 0.232 297 R C 2.051 178.338 176.300 -0.021 0.000 1.117 297 R CA 1.541 57.626 56.100 -0.026 0.000 0.981 297 R CB -0.578 29.703 30.300 -0.031 0.000 0.870 297 R HN 0.561 nan 8.270 nan 0.000 0.451 298 T N 0.471 114.995 114.554 -0.050 0.000 2.833 298 T HA -0.093 4.258 4.350 0.001 0.000 0.269 298 T C 1.898 176.618 174.700 0.033 0.000 1.054 298 T CA 1.224 63.311 62.100 -0.021 0.000 1.135 298 T CB -0.046 68.783 68.868 -0.065 0.000 0.869 298 T HN 0.030 nan 8.240 nan 0.000 0.466 299 V N 2.104 122.055 119.914 0.061 0.000 2.379 299 V HA -0.150 3.971 4.120 0.001 0.000 0.245 299 V C 2.229 178.353 176.094 0.050 0.000 1.044 299 V CA 1.576 63.926 62.300 0.083 0.000 1.036 299 V CB -0.806 31.091 31.823 0.124 0.000 0.664 299 V HN 0.410 nan 8.190 nan 0.000 0.453 300 N N 1.288 120.010 118.700 0.037 0.000 2.104 300 N HA -0.160 4.580 4.740 0.001 0.000 0.190 300 N C 1.838 177.362 175.510 0.024 0.000 1.024 300 N CA 1.745 54.811 53.050 0.026 0.000 0.853 300 N CB -0.601 37.897 38.487 0.019 0.000 1.008 300 N HN 0.494 nan 8.380 nan 0.000 0.424 301 A N 0.304 123.138 122.820 0.023 0.000 1.930 301 A HA -0.060 4.260 4.320 0.001 0.000 0.217 301 A C 2.368 179.970 177.584 0.029 0.000 1.175 301 A CA 1.165 53.216 52.037 0.024 0.000 0.627 301 A CB -0.773 18.241 19.000 0.023 0.000 0.815 301 A HN 0.123 nan 8.150 nan 0.000 0.443 302 V N 0.172 120.108 119.914 0.036 0.000 2.307 302 V HA -0.247 3.873 4.120 0.001 0.000 0.245 302 V C 2.572 178.684 176.094 0.029 0.000 1.045 302 V CA 1.932 64.255 62.300 0.038 0.000 1.024 302 V CB -0.760 31.092 31.823 0.049 0.000 0.651 302 V HN 0.579 nan 8.190 nan 0.000 0.449 303 L N 0.152 121.392 121.223 0.028 0.000 2.042 303 L HA -0.206 4.134 4.340 0.001 0.000 0.210 303 L C 2.740 179.620 176.870 0.017 0.000 1.076 303 L CA 1.741 56.594 54.840 0.022 0.000 0.749 303 L CB -0.893 41.178 42.059 0.021 0.000 0.893 303 L HN 0.366 nan 8.230 nan 0.000 0.432 304 A N 0.042 122.873 122.820 0.018 0.000 1.877 304 A HA -0.183 4.138 4.320 0.001 0.000 0.216 304 A C 2.560 180.152 177.584 0.014 0.000 1.186 304 A CA 1.838 53.883 52.037 0.014 0.000 0.620 304 A CB -0.807 18.202 19.000 0.015 0.000 0.822 304 A HN 0.404 nan 8.150 nan 0.000 0.443 305 A N -0.227 122.603 122.820 0.017 0.000 1.908 305 A HA -0.203 4.118 4.320 0.001 0.000 0.218 305 A C 1.926 179.517 177.584 0.011 0.000 1.181 305 A CA 1.767 53.813 52.037 0.014 0.000 0.627 305 A CB -0.579 18.432 19.000 0.019 0.000 0.818 305 A HN 0.651 nan 8.150 nan 0.000 0.445 306 E N -0.321 119.887 120.200 0.013 0.000 2.106 306 E HA -0.169 4.181 4.350 0.001 0.000 0.192 306 E C 2.061 178.666 176.600 0.007 0.000 0.984 306 E CA 1.298 57.703 56.400 0.010 0.000 0.806 306 E CB -0.118 29.589 29.700 0.012 0.000 0.750 306 E HN 0.595 nan 8.360 nan 0.000 0.458 307 K N 0.415 120.820 120.400 0.008 0.000 2.103 307 K HA -0.055 4.265 4.320 0.001 0.000 0.204 307 K C 2.177 178.780 176.600 0.005 0.000 1.052 307 K CA 0.744 57.035 56.287 0.006 0.000 0.945 307 K CB 0.017 32.522 32.500 0.007 0.000 0.722 307 K HN 0.096 nan 8.250 nan 0.000 0.443 308 L N 0.284 121.510 121.223 0.005 0.000 2.072 308 L HA -0.018 4.323 4.340 0.001 0.000 0.205 308 L C 1.074 177.945 176.870 0.002 0.000 1.079 308 L CA 0.698 55.540 54.840 0.004 0.000 0.752 308 L CB -0.807 41.255 42.059 0.004 0.000 0.906 308 L HN 0.393 nan 8.230 nan 0.000 0.436 309 G N 0.088 108.889 108.800 0.001 0.000 2.787 309 G HA2 -0.246 3.714 3.960 0.001 0.000 0.685 309 G HA3 -0.246 3.714 3.960 0.001 0.000 0.685 309 G C -0.639 174.259 174.900 -0.004 0.000 1.437 309 G CA -0.791 44.308 45.100 -0.001 0.000 0.872 309 G HN 0.071 nan 8.290 nan 0.000 0.566 310 L N 2.006 123.225 121.223 -0.007 0.000 2.397 310 L HA 0.310 4.651 4.340 0.001 0.000 0.271 310 L C 0.198 177.062 176.870 -0.009 0.000 1.148 310 L CA -1.064 53.770 54.840 -0.011 0.000 0.825 310 L CB 1.018 43.067 42.059 -0.016 0.000 1.117 310 L HN 0.684 nan 8.230 nan 0.000 0.456 311 P HA -0.028 nan 4.420 nan 0.000 0.226 311 P C 0.851 178.146 177.300 -0.008 0.000 1.161 311 P CA 0.723 63.816 63.100 -0.011 0.000 0.804 311 P CB 0.353 32.046 31.700 -0.011 0.000 0.829 312 E N 0.489 120.686 120.200 -0.005 0.000 2.265 312 E HA -0.083 4.267 4.350 0.001 0.000 0.196 312 E C 2.036 178.636 176.600 0.000 0.000 0.996 312 E CA 0.813 57.212 56.400 -0.002 0.000 0.832 312 E CB -0.355 29.345 29.700 0.000 0.000 0.756 312 E HN 0.252 nan 8.360 nan 0.000 0.491 313 A N 2.119 124.938 122.820 -0.001 0.000 2.084 313 A HA -0.258 4.063 4.320 0.001 0.000 0.221 313 A C 2.066 179.652 177.584 0.004 0.000 1.161 313 A CA 1.603 53.641 52.037 0.002 0.000 0.653 313 A CB -0.702 18.297 19.000 -0.000 0.000 0.802 313 A HN 0.298 nan 8.150 nan 0.000 0.457 314 R N -0.280 120.219 120.500 -0.002 0.000 2.193 314 R HA -0.021 4.320 4.340 0.001 0.000 0.229 314 R C 1.597 177.904 176.300 0.011 0.000 1.110 314 R CA 1.543 57.642 56.100 -0.001 0.000 0.988 314 R CB -0.667 29.627 30.300 -0.010 0.000 0.871 314 R HN 0.498 nan 8.270 nan 0.000 0.458 315 I N 2.082 122.658 120.570 0.010 0.000 2.162 315 I HA -0.122 4.048 4.170 0.001 0.000 0.238 315 I C -0.462 175.666 176.117 0.019 0.000 1.076 315 I CA 0.732 62.040 61.300 0.014 0.000 1.353 315 I CB -1.018 36.988 38.000 0.010 0.000 1.063 315 I HN 0.125 nan 8.210 nan 0.000 0.408 316 P HA -0.150 nan 4.420 nan 0.000 0.217 316 P C 1.975 179.295 177.300 0.033 0.000 1.150 316 P CA 1.611 64.725 63.100 0.023 0.000 0.832 316 P CB -0.076 31.636 31.700 0.020 0.000 0.787 317 L N -0.473 120.774 121.223 0.039 0.000 2.017 317 L HA -0.160 4.180 4.340 0.001 0.000 0.208 317 L C 2.794 179.712 176.870 0.081 0.000 1.073 317 L CA 1.740 56.618 54.840 0.064 0.000 0.745 317 L CB -1.407 40.684 42.059 0.054 0.000 0.894 317 L HN -0.056 nan 8.230 nan 0.000 0.432 318 A N 0.006 122.863 122.820 0.061 0.000 1.883 318 A HA -0.307 4.013 4.320 0.001 0.000 0.217 318 A C 1.936 179.554 177.584 0.056 0.000 1.186 318 A CA 2.282 54.359 52.037 0.066 0.000 0.624 318 A CB -0.792 18.236 19.000 0.046 0.000 0.822 318 A HN 0.421 nan 8.150 nan 0.000 0.444 319 D N -0.911 119.513 120.400 0.040 0.000 2.116 319 D HA -0.140 4.501 4.640 0.001 0.000 0.193 319 D C 1.822 178.138 176.300 0.027 0.000 0.998 319 D CA 1.601 55.617 54.000 0.028 0.000 0.836 319 D CB -0.078 40.735 40.800 0.021 0.000 0.951 319 D HN 0.123 nan 8.370 nan 0.000 0.449 320 V N -0.529 119.405 119.914 0.033 0.000 2.358 320 V HA -0.207 3.914 4.120 0.001 0.000 0.246 320 V C 2.425 178.533 176.094 0.023 0.000 1.047 320 V CA 1.090 63.404 62.300 0.024 0.000 1.035 320 V CB -0.186 31.656 31.823 0.030 0.000 0.658 320 V HN 0.146 nan 8.190 nan 0.000 0.452 321 V N 0.446 120.396 119.914 0.060 0.000 2.252 321 V HA -0.262 3.858 4.120 0.001 0.000 0.249 321 V C 2.595 178.702 176.094 0.021 0.000 1.056 321 V CA 2.485 64.819 62.300 0.056 0.000 1.022 321 V CB -0.797 31.125 31.823 0.166 0.000 0.641 321 V HN 0.569 nan 8.190 nan 0.000 0.445 322 V N -0.207 119.727 119.914 0.034 0.000 2.343 322 V HA -0.275 3.845 4.120 0.001 0.000 0.247 322 V C 2.164 178.259 176.094 0.000 0.000 1.051 322 V CA 2.830 65.141 62.300 0.019 0.000 1.036 322 V CB -0.859 30.979 31.823 0.024 0.000 0.654 322 V HN 0.615 nan 8.190 nan 0.000 0.451 323 D N 0.559 120.957 120.400 -0.003 0.000 2.106 323 D HA -0.212 4.429 4.640 0.001 0.000 0.191 323 D C 1.951 178.232 176.300 -0.031 0.000 0.997 323 D CA 2.567 56.558 54.000 -0.016 0.000 0.834 323 D CB -0.435 40.355 40.800 -0.016 0.000 0.956 323 D HN 0.556 nan 8.370 nan 0.000 0.448 324 L N -0.406 120.793 121.223 -0.040 0.000 2.201 324 L HA -0.099 4.242 4.340 0.001 0.000 0.212 324 L C 2.613 179.447 176.870 -0.060 0.000 1.105 324 L CA 0.403 55.206 54.840 -0.063 0.000 0.775 324 L CB -0.256 41.752 42.059 -0.085 0.000 0.913 324 L HN 0.291 nan 8.230 nan 0.000 0.440 325 C N -0.201 119.072 119.300 -0.046 0.000 2.466 325 C HA -0.070 4.390 4.460 0.001 0.000 0.278 325 C C 2.450 177.425 174.990 -0.026 0.000 1.288 325 C CA 0.291 59.287 59.018 -0.036 0.000 1.722 325 C CB -0.590 27.140 27.740 -0.018 0.000 2.017 325 C HN 0.429 nan 8.230 nan 0.000 0.488 326 L N 0.614 121.825 121.223 -0.020 0.000 2.599 326 L HA 0.060 4.400 4.340 0.001 0.000 0.230 326 L C 1.128 177.985 176.870 -0.020 0.000 1.141 326 L CA 0.175 55.006 54.840 -0.016 0.000 0.877 326 L CB -0.476 41.577 42.059 -0.010 0.000 1.009 326 L HN 0.234 nan 8.230 nan 0.000 0.447 327 S N -0.038 115.644 115.700 -0.029 0.000 2.554 327 S HA 0.397 4.868 4.470 0.001 0.000 0.278 327 S C -1.771 172.811 174.600 -0.031 0.000 1.242 327 S CA -1.401 56.780 58.200 -0.033 0.000 1.051 327 S CB 0.802 63.975 63.200 -0.045 0.000 0.986 327 S HN -0.023 nan 8.310 nan 0.000 0.502 328 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