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 2v90_1_D DATA FIRST_RESID 247 DATA SEQUENCE PRCLHLEKGP QGFGFLLREE KGLDGRPGQF LWEVDPGLPA KKAGMQAGDR DATA SEQUENCE LVAVAGESVE GLGHEETVSR IQGQGSCVSL TVVDPEADRE TSV 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 247 P HA 0.000 nan 4.420 nan 0.000 0.216 247 P C 0.000 177.281 177.300 -0.032 0.000 1.155 247 P CA 0.000 63.081 63.100 -0.032 0.000 0.800 247 P CB 0.000 31.678 31.700 -0.036 0.000 0.726 248 R N -0.034 120.440 120.500 -0.044 0.000 2.532 248 R HA 0.663 5.003 4.340 0.000 0.000 0.297 248 R C -1.005 175.257 176.300 -0.063 0.000 0.984 248 R CA -0.597 55.479 56.100 -0.041 0.000 0.884 248 R CB 1.989 32.268 30.300 -0.036 0.000 1.182 248 R HN 0.572 nan 8.270 nan 0.000 0.442 249 C N 5.688 124.955 119.300 -0.055 0.000 2.415 249 C HA 0.543 5.003 4.460 0.000 0.000 0.369 249 C C -0.294 174.635 174.990 -0.103 0.000 1.279 249 C CA -0.372 58.581 59.018 -0.108 0.000 1.886 249 C CB -0.759 26.924 27.740 -0.095 0.000 2.468 249 C HN 0.670 nan 8.230 nan 0.000 0.553 250 L N 5.937 127.046 121.223 -0.191 0.000 2.362 250 L HA 0.498 4.838 4.340 0.000 0.000 0.271 250 L C -0.871 175.849 176.870 -0.250 0.000 1.002 250 L CA -0.563 54.207 54.840 -0.116 0.000 0.818 250 L CB 1.549 43.546 42.059 -0.103 0.000 1.298 250 L HN 0.642 nan 8.230 nan 0.000 0.420 251 H N 2.830 121.885 119.070 -0.024 0.000 2.638 251 H HA 0.598 5.154 4.556 0.000 0.000 0.317 251 H C -1.053 174.286 175.328 0.019 0.000 1.006 251 H CA -0.438 55.605 56.048 -0.009 0.000 1.222 251 H CB 1.257 31.022 29.762 0.004 0.000 1.419 251 H HN 0.229 nan 8.280 nan 0.000 0.489 252 L N 2.392 123.672 121.223 0.095 0.000 2.334 252 L HA 0.399 4.740 4.340 0.000 0.000 0.276 252 L C 0.198 177.235 176.870 0.279 0.000 1.014 252 L CA -0.479 54.459 54.840 0.163 0.000 0.815 252 L CB 1.575 43.700 42.059 0.110 0.000 1.268 252 L HN 0.581 nan 8.230 nan 0.000 0.428 253 E N 1.840 122.213 120.200 0.288 0.000 2.145 253 E HA 0.310 4.660 4.350 0.000 0.000 0.270 253 E C -0.867 175.860 176.600 0.212 0.000 0.906 253 E CA -0.824 55.727 56.400 0.251 0.000 0.761 253 E CB 2.026 31.808 29.700 0.137 0.000 1.116 253 E HN 0.339 nan 8.360 nan 0.000 0.408 254 K N 1.761 122.212 120.400 0.085 0.000 2.326 254 K HA 0.326 4.646 4.320 0.000 0.000 0.275 254 K C 0.040 176.524 176.600 -0.193 0.000 1.018 254 K CA -0.097 55.967 56.287 -0.372 0.000 0.962 254 K CB 0.784 32.809 32.500 -0.792 0.000 0.953 254 K HN 0.614 nan 8.250 nan 0.000 0.475 255 G N 2.524 111.207 108.800 -0.197 0.000 3.075 255 G HA2 0.322 4.282 3.960 0.000 0.000 0.253 255 G HA3 0.322 4.282 3.960 0.000 0.000 0.253 255 G C -2.026 172.795 174.900 -0.130 0.000 1.353 255 G CA -1.046 43.987 45.100 -0.112 0.000 1.051 255 G HN 0.480 nan 8.290 nan 0.000 0.553 256 P HA 0.002 nan 4.420 nan 0.000 0.220 256 P C 1.015 178.263 177.300 -0.087 0.000 1.148 256 P CA 0.911 63.965 63.100 -0.077 0.000 0.803 256 P CB 0.371 32.042 31.700 -0.048 0.000 0.782 257 Q N -0.445 119.306 119.800 -0.083 0.000 2.201 257 Q HA 0.348 4.688 4.340 0.000 0.000 0.217 257 Q C 1.091 177.023 176.000 -0.114 0.000 0.860 257 Q CA 0.298 56.055 55.803 -0.078 0.000 0.984 257 Q CB 0.178 28.891 28.738 -0.043 0.000 1.095 257 Q HN 0.203 nan 8.270 nan 0.000 0.477 258 G N 0.358 109.040 108.800 -0.196 0.000 2.545 258 G HA2 -0.299 3.661 3.960 0.000 0.000 0.216 258 G HA3 -0.299 3.661 3.960 0.000 0.000 0.216 258 G C 0.112 174.813 174.900 -0.331 0.000 1.314 258 G CA -0.269 44.630 45.100 -0.336 0.000 0.906 258 G HN 0.214 nan 8.290 nan 0.000 0.563 259 F N 1.683 121.596 119.950 -0.063 0.000 2.473 259 F HA 0.396 4.923 4.527 0.000 0.000 0.294 259 F C 2.318 178.164 175.800 0.076 0.000 1.103 259 F CA 1.725 59.738 58.000 0.022 0.000 1.442 259 F CB 0.070 39.112 39.000 0.069 0.000 1.097 259 F HN 1.913 nan 8.300 nan 0.000 0.547 260 G N 0.830 109.719 108.800 0.149 0.000 2.270 260 G HA2 -0.195 3.765 3.960 0.000 0.000 0.224 260 G HA3 -0.195 3.765 3.960 0.000 0.000 0.224 260 G C -0.325 174.737 174.900 0.270 0.000 1.079 260 G CA -0.086 45.109 45.100 0.158 0.000 0.807 260 G HN 0.441 nan 8.290 nan 0.000 0.492 261 F N -2.034 117.999 119.950 0.139 0.000 2.631 261 F HA 0.822 5.349 4.527 0.000 0.000 0.308 261 F C -0.998 174.882 175.800 0.134 0.000 1.097 261 F CA -2.373 55.703 58.000 0.127 0.000 0.952 261 F CB 1.372 40.439 39.000 0.111 0.000 1.307 261 F HN 0.203 nan 8.300 nan 0.000 0.450 262 L N 3.732 125.174 121.223 0.365 0.000 2.265 262 L HA 0.642 4.982 4.340 0.000 0.000 0.289 262 L C -1.378 175.758 176.870 0.444 0.000 1.033 262 L CA -0.705 54.307 54.840 0.288 0.000 0.814 262 L CB 1.137 43.345 42.059 0.249 0.000 1.203 262 L HN 0.797 nan 8.230 nan 0.000 0.423 263 L N 6.140 127.604 121.223 0.401 0.000 2.275 263 L HA 0.599 4.939 4.340 0.000 0.000 0.288 263 L C -0.495 176.595 176.870 0.366 0.000 1.046 263 L CA 0.052 55.163 54.840 0.452 0.000 0.805 263 L CB 0.812 43.144 42.059 0.455 0.000 1.193 263 L HN 0.777 nan 8.230 nan 0.000 0.426 264 R N 4.057 124.749 120.500 0.319 0.000 2.575 264 R HA 0.349 4.689 4.340 0.000 0.000 0.293 264 R C -0.924 175.475 176.300 0.165 0.000 0.983 264 R CA -0.645 55.478 56.100 0.037 0.000 0.887 264 R CB 1.385 31.467 30.300 -0.364 0.000 1.184 264 R HN 0.766 nan 8.270 nan 0.000 0.445 265 E N 2.823 123.010 120.200 -0.022 0.000 2.360 265 E HA 0.043 4.393 4.350 0.000 0.000 0.269 265 E C -0.980 175.718 176.600 0.164 0.000 1.022 265 E CA 0.002 56.471 56.400 0.115 0.000 0.887 265 E CB 0.838 30.544 29.700 0.010 0.000 0.990 265 E HN 0.402 nan 8.360 nan 0.000 0.426 266 E N 3.668 124.081 120.200 0.356 0.000 2.263 266 E HA 0.230 4.581 4.350 0.000 0.000 0.268 266 E C -1.099 175.660 176.600 0.264 0.000 0.884 266 E CA -0.722 55.840 56.400 0.270 0.000 0.766 266 E CB 1.814 31.673 29.700 0.265 0.000 1.196 266 E HN 0.424 nan 8.360 nan 0.000 0.416 267 K N 0.733 121.221 120.400 0.147 0.000 2.237 267 K HA 0.421 4.741 4.320 0.000 0.000 0.270 267 K C 0.690 177.358 176.600 0.115 0.000 1.015 267 K CA -0.222 56.137 56.287 0.119 0.000 0.949 267 K CB 0.951 33.494 32.500 0.071 0.000 0.976 267 K HN 0.548 nan 8.250 nan 0.000 0.472 268 G N 1.137 110.002 108.800 0.107 0.000 2.543 268 G HA2 0.141 4.101 3.960 0.000 0.000 0.290 268 G HA3 0.141 4.101 3.960 0.000 0.000 0.290 268 G C 0.809 175.743 174.900 0.057 0.000 1.310 268 G CA -0.638 44.515 45.100 0.087 0.000 1.025 268 G HN 0.563 nan 8.290 nan 0.000 0.502 269 L N -0.130 121.120 121.223 0.045 0.000 2.291 269 L HA 0.005 4.345 4.340 0.000 0.000 0.214 269 L C 1.921 178.808 176.870 0.028 0.000 1.120 269 L CA 1.159 56.018 54.840 0.031 0.000 0.799 269 L CB -0.160 41.914 42.059 0.025 0.000 0.925 269 L HN 0.672 nan 8.230 nan 0.000 0.446 270 D N -1.161 119.257 120.400 0.030 0.000 2.328 270 D HA 0.063 4.703 4.640 0.000 0.000 0.221 270 D C 1.402 177.719 176.300 0.027 0.000 1.072 270 D CA 0.671 54.686 54.000 0.025 0.000 0.850 270 D CB 0.300 41.114 40.800 0.023 0.000 0.922 270 D HN 0.190 nan 8.370 nan 0.000 0.516 271 G N 0.425 109.245 108.800 0.034 0.000 2.176 271 G HA2 -0.319 3.641 3.960 0.000 0.000 0.253 271 G HA3 -0.319 3.641 3.960 0.000 0.000 0.253 271 G C 0.268 175.192 174.900 0.040 0.000 0.979 271 G CA -0.188 44.933 45.100 0.034 0.000 0.641 271 G HN 0.428 nan 8.290 nan 0.000 0.530 272 R N 1.636 122.161 120.500 0.043 0.000 2.389 272 R HA 0.353 4.693 4.340 0.000 0.000 0.295 272 R C -2.192 174.144 176.300 0.060 0.000 1.075 272 R CA -1.200 54.926 56.100 0.042 0.000 1.005 272 R CB 0.698 31.018 30.300 0.034 0.000 0.987 272 R HN 0.178 nan 8.270 nan 0.000 0.452 273 P HA 0.060 nan 4.420 nan 0.000 0.276 273 P C -0.385 176.945 177.300 0.051 0.000 1.235 273 P CA -0.165 62.978 63.100 0.071 0.000 0.772 273 P CB 1.199 32.934 31.700 0.059 0.000 0.871 274 G N 3.065 111.921 108.800 0.093 0.000 2.389 274 G HA2 0.439 4.399 3.960 0.000 0.000 0.328 274 G HA3 0.439 4.399 3.960 0.000 0.000 0.328 274 G C -0.827 173.959 174.900 -0.190 0.000 1.133 274 G CA -0.398 44.635 45.100 -0.112 0.000 0.891 274 G HN 0.354 nan 8.290 nan 0.000 0.485 275 Q N 1.004 120.559 119.800 -0.409 0.000 2.348 275 Q HA 0.405 4.745 4.340 0.000 0.000 0.265 275 Q C -1.285 174.482 176.000 -0.388 0.000 0.998 275 Q CA -0.334 55.364 55.803 -0.176 0.000 0.831 275 Q CB 2.005 30.725 28.738 -0.030 0.000 1.251 275 Q HN 0.438 nan 8.270 nan 0.000 0.456 276 F N 1.449 121.532 119.950 0.222 0.000 2.450 276 F HA 0.410 4.938 4.527 0.001 0.000 0.332 276 F C 0.417 176.372 175.800 0.258 0.000 1.093 276 F CA -0.933 57.198 58.000 0.218 0.000 1.003 276 F CB 1.217 40.395 39.000 0.297 0.000 1.151 276 F HN 0.270 nan 8.300 nan 0.000 0.474 277 L N 3.596 124.984 121.223 0.276 0.000 2.385 277 L HA 0.039 4.380 4.340 0.000 0.000 0.285 277 L C 0.787 177.826 176.870 0.281 0.000 1.125 277 L CA 0.013 54.986 54.840 0.222 0.000 0.890 277 L CB 0.456 42.492 42.059 -0.038 0.000 1.251 277 L HN 0.816 nan 8.230 nan 0.000 0.445 278 W N 3.037 124.443 121.300 0.178 0.000 2.494 278 W HA 0.089 4.750 4.660 0.000 0.000 0.286 278 W C 0.361 176.941 176.519 0.101 0.000 1.218 278 W CA 0.577 57.999 57.345 0.130 0.000 1.313 278 W CB 0.697 30.230 29.460 0.122 0.000 1.105 278 W HN 0.510 nan 8.180 nan 0.000 0.561 279 E N -0.382 120.027 120.200 0.348 0.000 2.331 279 E HA 0.291 4.641 4.350 0.000 0.000 0.275 279 E C -1.477 175.258 176.600 0.224 0.000 0.895 279 E CA -0.555 55.984 56.400 0.231 0.000 0.753 279 E CB 3.139 32.984 29.700 0.243 0.000 1.216 279 E HN -0.427 nan 8.360 nan 0.000 0.434 280 V N 2.686 122.696 119.914 0.160 0.000 2.443 280 V HA 0.193 4.313 4.120 0.000 0.000 0.293 280 V C -0.761 175.413 176.094 0.134 0.000 1.021 280 V CA -1.004 61.397 62.300 0.170 0.000 0.848 280 V CB 1.572 33.465 31.823 0.117 0.000 0.998 280 V HN 0.629 nan 8.190 nan 0.000 0.424 281 D N 6.688 127.176 120.400 0.147 0.000 2.389 281 D HA 0.253 4.893 4.640 0.000 0.000 0.247 281 D C -2.357 173.996 176.300 0.087 0.000 1.128 281 D CA -1.220 52.843 54.000 0.106 0.000 0.884 281 D CB 1.193 42.051 40.800 0.097 0.000 1.194 281 D HN 0.276 nan 8.370 nan 0.000 0.441 282 P HA 0.120 nan 4.420 nan 0.000 0.268 282 P C 0.858 178.188 177.300 0.050 0.000 1.204 282 P CA 0.030 63.162 63.100 0.053 0.000 0.768 282 P CB 0.601 32.326 31.700 0.042 0.000 0.842 283 G N 1.632 110.461 108.800 0.048 0.000 2.160 283 G HA2 -0.219 3.741 3.960 0.000 0.000 0.251 283 G HA3 -0.219 3.741 3.960 0.000 0.000 0.251 283 G C -0.246 174.683 174.900 0.050 0.000 1.008 283 G CA -0.056 45.070 45.100 0.043 0.000 0.724 283 G HN 0.472 nan 8.290 nan 0.000 0.514 284 L N -1.597 119.667 121.223 0.068 0.000 2.279 284 L HA 0.456 4.796 4.340 0.000 0.000 0.262 284 L C -1.253 175.684 176.870 0.113 0.000 1.019 284 L CA -2.566 52.324 54.840 0.082 0.000 0.823 284 L CB 1.836 43.948 42.059 0.088 0.000 1.358 284 L HN -0.191 nan 8.230 nan 0.000 0.432 285 P HA -0.207 nan 4.420 nan 0.000 0.216 285 P C 1.031 178.441 177.300 0.184 0.000 1.150 285 P CA 1.643 64.847 63.100 0.173 0.000 0.843 285 P CB 0.241 32.088 31.700 0.245 0.000 0.787 286 A N -0.512 122.446 122.820 0.231 0.000 1.854 286 A HA -0.175 4.145 4.320 0.000 0.000 0.214 286 A C 2.276 179.926 177.584 0.110 0.000 1.192 286 A CA 1.983 54.138 52.037 0.196 0.000 0.611 286 A CB -1.152 18.050 19.000 0.336 0.000 0.832 286 A HN 0.047 nan 8.150 nan 0.000 0.442 287 K N 0.438 120.909 120.400 0.117 0.000 2.020 287 K HA -0.182 4.139 4.320 0.000 0.000 0.212 287 K C 1.807 178.443 176.600 0.061 0.000 1.050 287 K CA 2.259 58.592 56.287 0.077 0.000 0.929 287 K CB -0.303 32.243 32.500 0.078 0.000 0.714 287 K HN 0.429 nan 8.250 nan 0.000 0.443 288 K N -0.655 119.788 120.400 0.071 0.000 2.362 288 K HA -0.020 4.300 4.320 0.000 0.000 0.200 288 K C 1.315 177.948 176.600 0.055 0.000 1.046 288 K CA 0.956 57.279 56.287 0.058 0.000 0.952 288 K CB 0.060 32.596 32.500 0.061 0.000 0.753 288 K HN 0.262 nan 8.250 nan 0.000 0.466 289 A N 0.093 122.951 122.820 0.062 0.000 2.423 289 A HA 0.356 4.676 4.320 0.000 0.000 0.246 289 A C 1.169 178.770 177.584 0.029 0.000 1.278 289 A CA 0.418 52.487 52.037 0.054 0.000 0.903 289 A CB -0.014 19.028 19.000 0.070 0.000 0.997 289 A HN 0.335 nan 8.150 nan 0.000 0.510 290 G N -0.957 107.856 108.800 0.021 0.000 2.176 290 G HA2 -0.253 3.707 3.960 0.000 0.000 0.232 290 G HA3 -0.253 3.707 3.960 0.000 0.000 0.232 290 G C 0.307 175.198 174.900 -0.014 0.000 0.986 290 G CA 0.198 45.301 45.100 0.005 0.000 0.643 290 G HN 0.626 nan 8.290 nan 0.000 0.522 291 M N 1.180 120.767 119.600 -0.022 0.000 2.245 291 M HA 0.465 4.945 4.480 0.000 0.000 0.344 291 M C 0.214 176.496 176.300 -0.030 0.000 1.170 291 M CA 0.496 55.761 55.300 -0.057 0.000 1.135 291 M CB 0.377 32.916 32.600 -0.101 0.000 1.574 291 M HN 0.306 nan 8.290 nan 0.000 0.452 292 Q N 3.016 122.791 119.800 -0.042 0.000 2.337 292 Q HA 0.599 4.940 4.340 0.000 0.000 0.266 292 Q C -0.664 175.321 176.000 -0.025 0.000 1.023 292 Q CA -0.900 54.888 55.803 -0.025 0.000 0.829 292 Q CB 2.022 30.742 28.738 -0.029 0.000 1.306 292 Q HN 0.863 nan 8.270 nan 0.000 0.449 293 A N 1.050 123.863 122.820 -0.013 0.000 2.540 293 A HA 0.441 4.761 4.320 0.000 0.000 0.239 293 A C 1.182 178.724 177.584 -0.070 0.000 1.061 293 A CA 1.057 53.079 52.037 -0.024 0.000 0.758 293 A CB -0.503 18.478 19.000 -0.031 0.000 0.991 293 A HN 1.048 nan 8.150 nan 0.000 0.502 294 G N 1.855 110.603 108.800 -0.086 0.000 2.232 294 G HA2 -0.191 3.770 3.960 0.000 0.000 0.226 294 G HA3 -0.191 3.770 3.960 0.000 0.000 0.226 294 G C 0.004 174.921 174.900 0.028 0.000 0.996 294 G CA 0.225 45.268 45.100 -0.095 0.000 0.626 294 G HN 0.838 nan 8.290 nan 0.000 0.509 295 D N 0.674 121.086 120.400 0.020 0.000 2.506 295 D HA 0.346 4.986 4.640 0.000 0.000 0.234 295 D C 0.837 177.184 176.300 0.079 0.000 1.143 295 D CA 0.331 54.342 54.000 0.019 0.000 0.871 295 D CB 0.559 41.325 40.800 -0.057 0.000 1.190 295 D HN 0.523 nan 8.370 nan 0.000 0.459 296 R N 1.985 122.500 120.500 0.024 0.000 2.346 296 R HA 0.337 4.678 4.340 0.000 0.000 0.311 296 R C -0.810 175.382 176.300 -0.179 0.000 0.983 296 R CA -0.900 55.113 56.100 -0.145 0.000 0.880 296 R CB 0.638 30.839 30.300 -0.165 0.000 1.100 296 R HN 0.258 nan 8.270 nan 0.000 0.453 297 L N 6.397 127.484 121.223 -0.227 0.000 2.361 297 L HA 0.111 4.451 4.340 0.000 0.000 0.278 297 L C 0.517 177.289 176.870 -0.164 0.000 1.113 297 L CA 0.402 55.133 54.840 -0.183 0.000 0.849 297 L CB 1.637 43.602 42.059 -0.158 0.000 1.155 297 L HN 0.685 nan 8.230 nan 0.000 0.452 298 V N 2.135 121.970 119.914 -0.131 0.000 3.572 298 V HA 0.764 4.884 4.120 0.000 0.000 0.260 298 V C 0.493 176.534 176.094 -0.088 0.000 1.324 298 V CA 0.537 62.774 62.300 -0.105 0.000 1.068 298 V CB -0.214 31.558 31.823 -0.086 0.000 0.837 298 V HN 0.872 nan 8.190 nan 0.000 0.450 299 A N -0.396 122.366 122.820 -0.096 0.000 2.594 299 A HA 0.836 5.157 4.320 0.000 0.000 0.295 299 A C -1.368 176.157 177.584 -0.097 0.000 1.071 299 A CA -0.423 51.563 52.037 -0.085 0.000 0.685 299 A CB 2.282 21.236 19.000 -0.076 0.000 1.285 299 A HN 0.533 nan 8.150 nan 0.000 0.405 300 V N 1.078 120.943 119.914 -0.081 0.000 2.525 300 V HA 0.611 4.732 4.120 0.000 0.000 0.299 300 V C 0.718 176.770 176.094 -0.070 0.000 1.034 300 V CA 0.490 62.740 62.300 -0.084 0.000 0.863 300 V CB 1.029 32.813 31.823 -0.065 0.000 0.999 300 V HN 2.630 nan 8.190 nan 0.000 0.423 301 A N 3.963 126.735 122.820 -0.081 0.000 2.822 301 A HA 0.038 4.359 4.320 0.000 0.000 0.287 301 A C 1.815 179.371 177.584 -0.046 0.000 1.479 301 A CA 1.431 53.434 52.037 -0.056 0.000 0.779 301 A CB -1.586 17.395 19.000 -0.031 0.000 1.022 301 A HN 2.703 nan 8.150 nan 0.000 0.532 302 G N -2.095 106.669 108.800 -0.061 0.000 2.220 302 G HA2 -0.284 3.676 3.960 0.000 0.000 0.269 302 G HA3 -0.284 3.676 3.960 0.000 0.000 0.269 302 G C -0.125 174.753 174.900 -0.038 0.000 0.977 302 G CA 0.846 45.918 45.100 -0.046 0.000 0.634 302 G HN 1.249 nan 8.290 nan 0.000 0.539 303 E N 0.921 121.098 120.200 -0.038 0.000 2.197 303 E HA 0.433 4.783 4.350 0.000 0.000 0.281 303 E C 0.267 176.844 176.600 -0.039 0.000 0.995 303 E CA -0.142 56.239 56.400 -0.032 0.000 0.808 303 E CB 1.627 31.311 29.700 -0.027 0.000 1.093 303 E HN 0.182 nan 8.360 nan 0.000 0.394 304 S N 1.301 116.980 115.700 -0.035 0.000 2.558 304 S HA 0.004 4.474 4.470 0.000 0.000 0.288 304 S C 0.863 175.438 174.600 -0.041 0.000 1.318 304 S CA -0.294 57.882 58.200 -0.040 0.000 1.056 304 S CB 0.295 63.476 63.200 -0.032 0.000 0.853 304 S HN 0.433 nan 8.310 nan 0.000 0.505 305 V N 1.547 121.431 119.914 -0.050 0.000 3.346 305 V HA 0.462 4.583 4.120 0.000 0.000 0.309 305 V C 0.293 176.356 176.094 -0.051 0.000 1.457 305 V CA -0.378 61.893 62.300 -0.049 0.000 1.069 305 V CB -0.538 31.252 31.823 -0.055 0.000 0.944 305 V HN 0.789 nan 8.190 nan 0.000 0.449 306 E N 1.835 122.004 120.200 -0.052 0.000 2.417 306 E HA 0.420 4.771 4.350 0.000 0.000 0.261 306 E C 1.313 177.893 176.600 -0.033 0.000 1.000 306 E CA 0.789 57.157 56.400 -0.053 0.000 0.919 306 E CB 0.726 30.398 29.700 -0.046 0.000 0.955 306 E HN 0.739 nan 8.360 nan 0.000 0.455 307 G N 3.112 111.894 108.800 -0.029 0.000 2.179 307 G HA2 -0.285 3.675 3.960 0.000 0.000 0.260 307 G HA3 -0.285 3.675 3.960 0.000 0.000 0.260 307 G C 0.210 175.107 174.900 -0.004 0.000 0.977 307 G CA -0.167 44.927 45.100 -0.009 0.000 0.641 307 G HN 0.416 nan 8.290 nan 0.000 0.533 308 L N 0.745 121.961 121.223 -0.012 0.000 2.399 308 L HA 0.632 4.972 4.340 0.000 0.000 0.266 308 L C 1.527 178.403 176.870 0.011 0.000 1.114 308 L CA -0.306 54.531 54.840 -0.005 0.000 0.804 308 L CB 1.048 43.097 42.059 -0.016 0.000 1.146 308 L HN 0.206 nan 8.230 nan 0.000 0.451 309 G N -1.039 107.775 108.800 0.022 0.000 2.621 309 G HA2 0.044 4.004 3.960 0.000 0.000 0.271 309 G HA3 0.044 4.004 3.960 0.000 0.000 0.271 309 G C 0.469 175.409 174.900 0.067 0.000 1.236 309 G CA -0.057 45.075 45.100 0.054 0.000 0.958 309 G HN 0.807 nan 8.290 nan 0.000 0.512 310 H N -0.764 118.311 119.070 0.009 0.000 2.307 310 H HA -0.131 4.425 4.556 0.000 0.000 0.303 310 H C 2.706 178.042 175.328 0.013 0.000 1.073 310 H CA 2.608 58.664 56.048 0.014 0.000 1.338 310 H CB -0.101 29.670 29.762 0.014 0.000 1.389 310 H HN 0.521 nan 8.280 nan 0.000 0.503 311 E N -0.025 120.174 120.200 -0.001 0.000 2.118 311 E HA -0.225 4.125 4.350 0.000 0.000 0.195 311 E C 2.110 178.670 176.600 -0.067 0.000 0.992 311 E CA 1.398 57.770 56.400 -0.046 0.000 0.804 311 E CB -0.676 29.036 29.700 0.020 0.000 0.741 311 E HN 0.751 nan 8.360 nan 0.000 0.458 312 E N 1.069 121.245 120.200 -0.040 0.000 2.031 312 E HA -0.134 4.216 4.350 0.000 0.000 0.193 312 E C 2.317 178.883 176.600 -0.057 0.000 0.994 312 E CA 2.497 58.876 56.400 -0.035 0.000 0.800 312 E CB -1.000 28.690 29.700 -0.018 0.000 0.752 312 E HN 0.527 nan 8.360 nan 0.000 0.447 313 T N 0.242 114.750 114.554 -0.077 0.000 2.652 313 T HA -0.159 4.191 4.350 0.000 0.000 0.267 313 T C 1.951 176.592 174.700 -0.098 0.000 1.039 313 T CA 1.656 63.706 62.100 -0.083 0.000 1.153 313 T CB -0.576 68.244 68.868 -0.080 0.000 0.863 313 T HN 0.025 nan 8.240 nan 0.000 0.428 314 V N 2.309 122.114 119.914 -0.182 0.000 2.332 314 V HA -0.213 3.908 4.120 0.000 0.000 0.248 314 V C 2.861 178.917 176.094 -0.064 0.000 1.055 314 V CA 2.168 64.382 62.300 -0.143 0.000 1.038 314 V CB -1.033 30.652 31.823 -0.231 0.000 0.651 314 V HN 0.712 nan 8.190 nan 0.000 0.450 315 S N 0.056 115.721 115.700 -0.059 0.000 2.399 315 S HA -0.220 4.250 4.470 0.000 0.000 0.231 315 S C 2.020 176.612 174.600 -0.013 0.000 1.022 315 S CA 1.319 59.503 58.200 -0.026 0.000 0.983 315 S CB -0.443 62.744 63.200 -0.022 0.000 0.803 315 S HN 0.587 nan 8.310 nan 0.000 0.480 316 R N 0.763 121.251 120.500 -0.020 0.000 2.066 316 R HA 0.155 4.495 4.340 0.000 0.000 0.232 316 R C 2.337 178.637 176.300 0.001 0.000 1.131 316 R CA 1.698 57.790 56.100 -0.013 0.000 0.955 316 R CB -0.618 29.667 30.300 -0.024 0.000 0.851 316 R HN 0.438 nan 8.270 nan 0.000 0.432 317 I N 1.042 121.615 120.570 0.005 0.000 2.127 317 I HA -0.348 3.823 4.170 0.000 0.000 0.241 317 I C 2.490 178.661 176.117 0.090 0.000 1.075 317 I CA 1.581 62.900 61.300 0.032 0.000 1.334 317 I CB -0.374 37.657 38.000 0.053 0.000 1.040 317 I HN 0.233 nan 8.210 nan 0.000 0.405 318 Q N 0.347 120.190 119.800 0.072 0.000 2.096 318 Q HA -0.180 4.160 4.340 0.000 0.000 0.204 318 Q C 2.237 178.275 176.000 0.062 0.000 0.982 318 Q CA 1.617 57.464 55.803 0.075 0.000 0.850 318 Q CB -0.484 28.272 28.738 0.030 0.000 0.901 318 Q HN 0.676 nan 8.270 nan 0.000 0.422 319 G N -0.021 108.803 108.800 0.040 0.000 2.679 319 G HA2 -0.169 3.791 3.960 0.000 0.000 0.212 319 G HA3 -0.169 3.791 3.960 0.000 0.000 0.212 319 G C 1.199 176.123 174.900 0.040 0.000 1.137 319 G CA 0.101 45.219 45.100 0.031 0.000 0.787 319 G HN 0.150 nan 8.290 nan 0.000 0.534 320 Q N 0.043 119.880 119.800 0.061 0.000 2.360 320 Q HA 0.208 4.548 4.340 0.000 0.000 0.202 320 Q C 1.742 177.803 176.000 0.102 0.000 0.915 320 Q CA 0.524 56.368 55.803 0.069 0.000 0.943 320 Q CB 0.375 29.148 28.738 0.057 0.000 1.064 320 Q HN 0.464 nan 8.270 nan 0.000 0.511 321 G N 0.852 109.718 108.800 0.109 0.000 2.547 321 G HA2 -0.357 3.603 3.960 0.000 0.000 0.271 321 G HA3 -0.357 3.603 3.960 0.000 0.000 0.271 321 G C 0.886 175.873 174.900 0.144 0.000 1.209 321 G CA 0.375 45.532 45.100 0.095 0.000 0.959 321 G HN 0.278 nan 8.290 nan 0.000 0.563 322 S N -0.708 115.047 115.700 0.092 0.000 2.423 322 S HA 0.081 4.552 4.470 0.000 0.000 0.231 322 S C 0.856 175.573 174.600 0.195 0.000 1.014 322 S CA 1.466 59.712 58.200 0.077 0.000 0.965 322 S CB -0.277 62.946 63.200 0.038 0.000 0.785 322 S HN 0.854 nan 8.310 nan 0.000 0.495 323 C N 0.875 120.301 119.300 0.210 0.000 2.441 323 C HA 0.821 5.281 4.460 0.000 0.000 0.318 323 C C -0.154 174.941 174.990 0.174 0.000 1.222 323 C CA -1.009 58.139 59.018 0.218 0.000 1.474 323 C CB 1.108 28.932 27.740 0.139 0.000 2.125 323 C HN 0.193 nan 8.230 nan 0.000 0.479 324 V N 2.945 122.921 119.914 0.103 0.000 2.733 324 V HA 0.654 4.775 4.120 0.000 0.000 0.306 324 V C -0.322 175.697 176.094 -0.124 0.000 1.084 324 V CA 0.086 62.353 62.300 -0.056 0.000 0.905 324 V CB 2.295 33.978 31.823 -0.233 0.000 1.010 324 V HN 0.920 nan 8.190 nan 0.000 0.424 325 S N 6.624 122.237 115.700 -0.145 0.000 2.475 325 S HA 0.744 5.214 4.470 0.000 0.000 0.281 325 S C -0.804 173.650 174.600 -0.243 0.000 1.198 325 S CA -0.441 57.591 58.200 -0.281 0.000 1.063 325 S CB 0.183 63.208 63.200 -0.292 0.000 0.972 325 S HN 0.599 nan 8.310 nan 0.000 0.486 326 L N 4.236 125.295 121.223 -0.272 0.000 2.381 326 L HA 0.472 4.812 4.340 0.000 0.000 0.274 326 L C -0.296 176.448 176.870 -0.211 0.000 0.988 326 L CA -0.693 54.009 54.840 -0.230 0.000 0.824 326 L CB 2.374 44.273 42.059 -0.267 0.000 1.263 326 L HN 0.487 nan 8.230 nan 0.000 0.410 327 T N 2.874 117.326 114.554 -0.169 0.000 2.771 327 T HA 0.585 4.935 4.350 0.000 0.000 0.281 327 T C -0.155 174.465 174.700 -0.133 0.000 0.982 327 T CA -0.487 61.531 62.100 -0.137 0.000 0.978 327 T CB 1.791 70.596 68.868 -0.106 0.000 0.930 327 T HN 0.410 nan 8.240 nan 0.000 0.447 328 V N 0.791 120.634 119.914 -0.120 0.000 3.074 328 V HA 0.900 5.020 4.120 0.000 0.000 0.314 328 V C -0.772 175.276 176.094 -0.077 0.000 1.117 328 V CA -0.985 61.246 62.300 -0.114 0.000 1.014 328 V CB 2.024 33.767 31.823 -0.133 0.000 1.057 328 V HN 0.547 nan 8.190 nan 0.000 0.438 329 V N 2.230 122.107 119.914 -0.062 0.000 2.409 329 V HA 0.434 4.554 4.120 0.000 0.000 0.291 329 V C -0.424 175.659 176.094 -0.018 0.000 1.020 329 V CA -0.414 61.865 62.300 -0.034 0.000 0.848 329 V CB 1.156 32.965 31.823 -0.023 0.000 0.990 329 V HN 0.994 nan 8.190 nan 0.000 0.430 330 D N 6.441 126.829 120.400 -0.019 0.000 2.339 330 D HA 0.299 4.939 4.640 0.000 0.000 0.245 330 D C -2.000 174.297 176.300 -0.006 0.000 1.115 330 D CA -0.608 53.383 54.000 -0.016 0.000 0.917 330 D CB 1.630 42.417 40.800 -0.021 0.000 1.192 330 D HN 0.340 nan 8.370 nan 0.000 0.428 331 P HA 0.227 nan 4.420 nan 0.000 0.293 331 P C -0.786 176.501 177.300 -0.023 0.000 1.304 331 P CA -0.449 62.642 63.100 -0.016 0.000 0.767 331 P CB 0.792 32.469 31.700 -0.038 0.000 1.247 332 E N -0.829 119.354 120.200 -0.028 0.000 2.167 332 E HA 0.413 4.763 4.350 0.000 0.000 0.284 332 E C 0.605 177.183 176.600 -0.038 0.000 1.016 332 E CA -0.344 56.039 56.400 -0.028 0.000 0.817 332 E CB 0.735 30.421 29.700 -0.024 0.000 1.080 332 E HN 0.385 nan 8.360 nan 0.000 0.397 333 A N 2.974 125.773 122.820 -0.034 0.000 2.238 333 A HA 0.022 4.342 4.320 0.000 0.000 0.208 333 A C 1.512 179.073 177.584 -0.037 0.000 1.177 333 A CA 1.013 53.027 52.037 -0.039 0.000 0.804 333 A CB -0.528 18.453 19.000 -0.032 0.000 0.823 333 A HN 0.700 nan 8.150 nan 0.000 0.482 334 D N -0.220 120.160 120.400 -0.033 0.000 2.336 334 D HA 0.186 4.826 4.640 0.000 0.000 0.228 334 D C 0.995 177.274 176.300 -0.035 0.000 1.120 334 D CA -0.184 53.798 54.000 -0.030 0.000 0.839 334 D CB -0.270 40.516 40.800 -0.023 0.000 0.932 334 D HN 0.360 nan 8.370 nan 0.000 0.509 335 R N 0.533 121.006 120.500 -0.046 0.000 2.767 335 R HA 0.256 4.596 4.340 0.000 0.000 0.377 335 R C -0.551 175.708 176.300 -0.069 0.000 1.151 335 R CA -0.025 56.044 56.100 -0.052 0.000 1.046 335 R CB 0.126 30.393 30.300 -0.054 0.000 1.404 335 R HN 0.715 nan 8.270 nan 0.000 0.580 336 E N -0.038 120.123 120.200 -0.064 0.000 2.272 336 E HA 0.464 4.815 4.350 0.000 0.000 0.269 336 E C -1.186 175.385 176.600 -0.049 0.000 0.877 336 E CA -0.796 55.561 56.400 -0.071 0.000 0.755 336 E CB 2.100 31.745 29.700 -0.091 0.000 1.192 336 E HN -0.225 nan 8.360 nan 0.000 0.422 337 T N 1.550 116.078 114.554 -0.043 0.000 2.991 337 T HA 0.272 4.622 4.350 0.000 0.000 0.303 337 T C -0.852 173.834 174.700 -0.024 0.000 1.015 337 T CA -0.819 61.264 62.100 -0.030 0.000 1.007 337 T CB 1.656 70.509 68.868 -0.025 0.000 1.034 337 T HN 0.433 nan 8.240 nan 0.000 0.446 338 S N 2.556 118.246 115.700 -0.018 0.000 2.499 338 S HA 0.626 5.096 4.470 0.000 0.000 0.275 338 S C 0.332 174.928 174.600 -0.008 0.000 1.257 338 S CA -0.536 57.657 58.200 -0.010 0.000 1.050 338 S CB -0.194 63.002 63.200 -0.007 0.000 0.937 338 S HN 0.658 nan 8.310 nan 0.000 0.490 339 V N 0.000 119.911 119.914 -0.005 0.000 2.409 339 V HA 0.000 4.120 4.120 0.000 0.000 0.244 339 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 339 V CB 0.000 31.820 31.823 -0.004 0.000 1.184 339 V HN 0.000 nan 8.190 nan 0.000 0.556