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_C 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 0.000 177.271 177.300 -0.049 0.000 1.155 247 P CA 0.000 63.075 63.100 -0.043 0.000 0.800 247 P CB 0.000 31.674 31.700 -0.042 0.000 0.726 248 R N 0.398 120.860 120.500 -0.064 0.000 2.534 248 R HA 0.707 5.049 4.340 0.002 0.000 0.301 248 R C -0.669 175.566 176.300 -0.108 0.000 0.961 248 R CA -0.696 55.361 56.100 -0.071 0.000 0.871 248 R CB 2.128 32.389 30.300 -0.065 0.000 1.170 248 R HN 0.615 nan 8.270 nan 0.000 0.446 249 C N 5.703 124.929 119.300 -0.124 0.000 2.285 249 C HA 0.554 5.016 4.460 0.002 0.000 0.335 249 C C -0.388 174.413 174.990 -0.315 0.000 1.267 249 C CA -0.496 58.393 59.018 -0.215 0.000 1.762 249 C CB -0.902 26.716 27.740 -0.203 0.000 2.365 249 C HN 0.699 nan 8.230 nan 0.000 0.527 250 L N 7.176 128.184 121.223 -0.358 0.000 2.334 250 L HA 0.573 4.914 4.340 0.002 0.000 0.276 250 L C -0.116 176.478 176.870 -0.462 0.000 1.014 250 L CA -0.522 54.127 54.840 -0.317 0.000 0.815 250 L CB 1.317 43.268 42.059 -0.180 0.000 1.268 250 L HN 0.611 nan 8.230 nan 0.000 0.428 251 H N 3.624 122.676 119.070 -0.030 0.000 2.481 251 H HA 0.528 5.085 4.556 0.003 0.000 0.333 251 H C -1.081 174.252 175.328 0.008 0.000 1.066 251 H CA -0.735 55.302 56.048 -0.019 0.000 1.209 251 H CB 2.055 31.815 29.762 -0.003 0.000 1.445 251 H HN 0.202 nan 8.280 nan 0.000 0.488 252 L N 1.366 122.646 121.223 0.096 0.000 2.346 252 L HA 0.230 4.572 4.340 0.002 0.000 0.274 252 L C 0.483 177.522 176.870 0.282 0.000 1.007 252 L CA -0.654 54.282 54.840 0.161 0.000 0.818 252 L CB 1.943 44.073 42.059 0.118 0.000 1.284 252 L HN 0.460 nan 8.230 nan 0.000 0.424 253 E N 1.722 122.092 120.200 0.283 0.000 2.156 253 E HA 0.335 4.686 4.350 0.002 0.000 0.279 253 E C -0.555 176.186 176.600 0.234 0.000 0.965 253 E CA -0.904 55.648 56.400 0.253 0.000 0.789 253 E CB 1.499 31.280 29.700 0.135 0.000 1.098 253 E HN 0.535 nan 8.360 nan 0.000 0.397 254 K N 2.175 122.637 120.400 0.104 0.000 2.295 254 K HA 0.513 4.835 4.320 0.002 0.000 0.270 254 K C 0.407 176.900 176.600 -0.179 0.000 1.011 254 K CA 0.237 56.315 56.287 -0.349 0.000 0.953 254 K CB 0.932 33.034 32.500 -0.664 0.000 0.956 254 K HN 0.611 nan 8.250 nan 0.000 0.477 255 G N 2.286 110.967 108.800 -0.198 0.000 3.075 255 G HA2 0.325 4.286 3.960 0.002 0.000 0.253 255 G HA3 0.325 4.286 3.960 0.002 0.000 0.253 255 G C -2.011 172.813 174.900 -0.126 0.000 1.353 255 G CA -1.075 43.961 45.100 -0.108 0.000 1.051 255 G HN 0.506 nan 8.290 nan 0.000 0.553 256 P HA 0.023 nan 4.420 nan 0.000 0.219 256 P C 0.854 178.103 177.300 -0.084 0.000 1.150 256 P CA 0.886 63.942 63.100 -0.074 0.000 0.814 256 P CB 0.390 32.063 31.700 -0.046 0.000 0.787 257 Q N -0.122 119.630 119.800 -0.081 0.000 2.225 257 Q HA 0.380 4.721 4.340 0.002 0.000 0.259 257 Q C 0.974 176.905 176.000 -0.116 0.000 0.872 257 Q CA 0.189 55.944 55.803 -0.080 0.000 1.042 257 Q CB 0.224 28.935 28.738 -0.045 0.000 1.142 257 Q HN 0.193 nan 8.270 nan 0.000 0.463 258 G N 0.333 109.012 108.800 -0.202 0.000 2.568 258 G HA2 -0.305 3.656 3.960 0.002 0.000 0.222 258 G HA3 -0.305 3.656 3.960 0.002 0.000 0.222 258 G C 0.086 174.783 174.900 -0.339 0.000 1.321 258 G CA -0.342 44.554 45.100 -0.340 0.000 0.893 258 G HN 0.242 nan 8.290 nan 0.000 0.569 259 F N 1.620 121.540 119.950 -0.050 0.000 2.416 259 F HA 0.386 4.914 4.527 0.002 0.000 0.296 259 F C 2.352 178.215 175.800 0.105 0.000 1.099 259 F CA 1.733 59.759 58.000 0.045 0.000 1.427 259 F CB 0.016 39.082 39.000 0.111 0.000 1.079 259 F HN 1.919 nan 8.300 nan 0.000 0.536 260 G N 0.788 109.687 108.800 0.167 0.000 2.270 260 G HA2 -0.213 3.748 3.960 0.002 0.000 0.224 260 G HA3 -0.213 3.748 3.960 0.002 0.000 0.224 260 G C -0.269 174.808 174.900 0.296 0.000 1.079 260 G CA -0.047 45.157 45.100 0.174 0.000 0.807 260 G HN 0.436 nan 8.290 nan 0.000 0.492 261 F N -2.152 117.879 119.950 0.136 0.000 2.626 261 F HA 0.831 5.359 4.527 0.001 0.000 0.311 261 F C -0.856 175.024 175.800 0.133 0.000 1.088 261 F CA -2.355 55.720 58.000 0.125 0.000 0.949 261 F CB 1.436 40.503 39.000 0.112 0.000 1.322 261 F HN 0.168 nan 8.300 nan 0.000 0.461 262 L N 3.634 125.059 121.223 0.338 0.000 2.265 262 L HA 0.609 4.950 4.340 0.002 0.000 0.289 262 L C -1.300 175.823 176.870 0.421 0.000 1.033 262 L CA -0.679 54.323 54.840 0.270 0.000 0.814 262 L CB 1.017 43.229 42.059 0.255 0.000 1.203 262 L HN 0.775 nan 8.230 nan 0.000 0.423 263 L N 6.062 127.514 121.223 0.383 0.000 2.289 263 L HA 0.597 4.938 4.340 0.002 0.000 0.285 263 L C -0.423 176.673 176.870 0.377 0.000 1.049 263 L CA 0.100 55.204 54.840 0.439 0.000 0.804 263 L CB 0.898 43.206 42.059 0.415 0.000 1.195 263 L HN 0.775 nan 8.230 nan 0.000 0.428 264 R N 3.863 124.576 120.500 0.356 0.000 2.575 264 R HA 0.350 4.691 4.340 0.002 0.000 0.293 264 R C -0.994 175.445 176.300 0.231 0.000 0.983 264 R CA -0.653 55.508 56.100 0.102 0.000 0.887 264 R CB 1.417 31.541 30.300 -0.294 0.000 1.184 264 R HN 0.781 nan 8.270 nan 0.000 0.445 265 E N 2.825 123.056 120.200 0.052 0.000 2.338 265 E HA 0.067 4.419 4.350 0.002 0.000 0.272 265 E C -0.999 175.721 176.600 0.200 0.000 1.029 265 E CA -0.129 56.367 56.400 0.160 0.000 0.872 265 E CB 0.911 30.647 29.700 0.059 0.000 1.015 265 E HN 0.398 nan 8.360 nan 0.000 0.417 266 E N 3.528 123.966 120.200 0.396 0.000 2.263 266 E HA 0.232 4.584 4.350 0.002 0.000 0.268 266 E C -1.115 175.655 176.600 0.283 0.000 0.884 266 E CA -0.739 55.844 56.400 0.304 0.000 0.766 266 E CB 1.835 31.726 29.700 0.318 0.000 1.196 266 E HN 0.433 nan 8.360 nan 0.000 0.416 267 K N 0.720 121.213 120.400 0.156 0.000 2.237 267 K HA 0.406 4.727 4.320 0.002 0.000 0.270 267 K C 0.704 177.377 176.600 0.122 0.000 1.015 267 K CA -0.191 56.170 56.287 0.124 0.000 0.949 267 K CB 0.872 33.417 32.500 0.075 0.000 0.976 267 K HN 0.542 nan 8.250 nan 0.000 0.472 268 G N 1.113 109.980 108.800 0.112 0.000 2.543 268 G HA2 0.158 4.119 3.960 0.002 0.000 0.290 268 G HA3 0.158 4.119 3.960 0.002 0.000 0.290 268 G C 0.733 175.669 174.900 0.060 0.000 1.310 268 G CA -0.665 44.490 45.100 0.092 0.000 1.025 268 G HN 0.565 nan 8.290 nan 0.000 0.502 269 L N -0.088 121.164 121.223 0.047 0.000 2.376 269 L HA 0.030 4.371 4.340 0.002 0.000 0.219 269 L C 1.762 178.649 176.870 0.029 0.000 1.133 269 L CA 0.948 55.809 54.840 0.033 0.000 0.816 269 L CB -0.111 41.964 42.059 0.027 0.000 0.933 269 L HN 0.657 nan 8.230 nan 0.000 0.449 270 D N -1.267 119.152 120.400 0.032 0.000 2.340 270 D HA 0.073 4.714 4.640 0.002 0.000 0.217 270 D C 1.432 177.749 176.300 0.028 0.000 1.081 270 D CA 0.611 54.627 54.000 0.027 0.000 0.842 270 D CB 0.277 41.092 40.800 0.024 0.000 0.934 270 D HN 0.159 nan 8.370 nan 0.000 0.511 271 G N 0.537 109.358 108.800 0.034 0.000 2.179 271 G HA2 -0.341 3.620 3.960 0.002 0.000 0.260 271 G HA3 -0.341 3.620 3.960 0.002 0.000 0.260 271 G C 0.310 175.234 174.900 0.040 0.000 0.977 271 G CA -0.094 45.027 45.100 0.035 0.000 0.641 271 G HN 0.441 nan 8.290 nan 0.000 0.533 272 R N 1.599 122.124 120.500 0.042 0.000 2.442 272 R HA 0.368 4.709 4.340 0.002 0.000 0.291 272 R C -2.138 174.195 176.300 0.056 0.000 1.069 272 R CA -1.038 55.086 56.100 0.040 0.000 1.022 272 R CB 0.733 31.052 30.300 0.031 0.000 0.976 272 R HN 0.223 nan 8.270 nan 0.000 0.443 273 P HA 0.153 nan 4.420 nan 0.000 0.282 273 P C -0.556 176.762 177.300 0.030 0.000 1.249 273 P CA -0.398 62.741 63.100 0.065 0.000 0.806 273 P CB 1.400 33.135 31.700 0.058 0.000 0.984 274 G N 1.963 110.786 108.800 0.039 0.000 2.448 274 G HA2 0.455 4.416 3.960 0.002 0.000 0.324 274 G HA3 0.455 4.416 3.960 0.002 0.000 0.324 274 G C -0.970 173.706 174.900 -0.374 0.000 1.203 274 G CA -0.424 44.526 45.100 -0.249 0.000 0.954 274 G HN 0.341 nan 8.290 nan 0.000 0.480 275 Q N 1.146 120.663 119.800 -0.472 0.000 2.347 275 Q HA 0.421 4.762 4.340 0.002 0.000 0.262 275 Q C -1.243 174.519 176.000 -0.396 0.000 0.980 275 Q CA -0.307 55.365 55.803 -0.219 0.000 0.867 275 Q CB 1.968 30.675 28.738 -0.052 0.000 1.242 275 Q HN 0.429 nan 8.270 nan 0.000 0.453 276 F N 1.419 121.505 119.950 0.227 0.000 2.480 276 F HA 0.399 4.928 4.527 0.004 0.000 0.329 276 F C 0.392 176.355 175.800 0.273 0.000 1.091 276 F CA -0.954 57.182 58.000 0.226 0.000 0.972 276 F CB 1.204 40.391 39.000 0.312 0.000 1.150 276 F HN 0.270 nan 8.300 nan 0.000 0.467 277 L N 3.568 124.977 121.223 0.311 0.000 2.334 277 L HA 0.044 4.385 4.340 0.002 0.000 0.286 277 L C 0.856 177.902 176.870 0.293 0.000 1.108 277 L CA -0.018 54.977 54.840 0.258 0.000 0.875 277 L CB 0.395 42.463 42.059 0.014 0.000 1.246 277 L HN 0.815 nan 8.230 nan 0.000 0.439 278 W N 2.862 124.273 121.300 0.184 0.000 2.453 278 W HA 0.050 4.709 4.660 -0.002 0.000 0.289 278 W C 0.382 176.962 176.519 0.102 0.000 1.215 278 W CA 0.672 58.096 57.345 0.131 0.000 1.297 278 W CB 0.638 30.172 29.460 0.124 0.000 1.113 278 W HN 0.511 nan 8.180 nan 0.000 0.551 279 E N -0.684 119.714 120.200 0.329 0.000 2.331 279 E HA 0.258 4.609 4.350 0.002 0.000 0.275 279 E C -1.437 175.294 176.600 0.218 0.000 0.895 279 E CA -0.528 56.002 56.400 0.216 0.000 0.753 279 E CB 3.157 32.993 29.700 0.227 0.000 1.216 279 E HN -0.430 nan 8.360 nan 0.000 0.434 280 V N 2.915 122.922 119.914 0.155 0.000 2.350 280 V HA 0.185 4.306 4.120 0.002 0.000 0.285 280 V C -0.630 175.543 176.094 0.132 0.000 1.014 280 V CA -0.988 61.412 62.300 0.167 0.000 0.831 280 V CB 1.405 33.294 31.823 0.110 0.000 1.000 280 V HN 0.646 nan 8.190 nan 0.000 0.433 281 D N 6.541 127.028 120.400 0.146 0.000 2.425 281 D HA 0.193 4.835 4.640 0.002 0.000 0.247 281 D C -2.383 173.967 176.300 0.084 0.000 1.147 281 D CA -0.960 53.102 54.000 0.103 0.000 0.879 281 D CB 1.213 42.069 40.800 0.094 0.000 1.179 281 D HN 0.281 nan 8.370 nan 0.000 0.456 282 P HA 0.099 nan 4.420 nan 0.000 0.265 282 P C 0.875 178.204 177.300 0.048 0.000 1.193 282 P CA 0.203 63.333 63.100 0.051 0.000 0.765 282 P CB 0.565 32.289 31.700 0.040 0.000 0.823 283 G N 1.652 110.479 108.800 0.046 0.000 2.160 283 G HA2 -0.223 3.738 3.960 0.002 0.000 0.251 283 G HA3 -0.223 3.738 3.960 0.002 0.000 0.251 283 G C -0.226 174.703 174.900 0.048 0.000 1.008 283 G CA -0.166 44.959 45.100 0.042 0.000 0.724 283 G HN 0.452 nan 8.290 nan 0.000 0.514 284 L N -1.635 119.628 121.223 0.066 0.000 2.309 284 L HA 0.415 4.756 4.340 0.002 0.000 0.261 284 L C -1.233 175.703 176.870 0.110 0.000 1.021 284 L CA -2.481 52.407 54.840 0.079 0.000 0.823 284 L CB 1.858 43.967 42.059 0.084 0.000 1.366 284 L HN -0.185 nan 8.230 nan 0.000 0.423 285 P HA -0.239 nan 4.420 nan 0.000 0.216 285 P C 1.211 178.617 177.300 0.178 0.000 1.157 285 P CA 1.947 65.150 63.100 0.171 0.000 0.880 285 P CB 0.234 32.083 31.700 0.247 0.000 0.791 286 A N -0.540 122.419 122.820 0.231 0.000 1.858 286 A HA -0.257 4.065 4.320 0.002 0.000 0.216 286 A C 2.281 179.925 177.584 0.100 0.000 1.190 286 A CA 2.399 54.546 52.037 0.185 0.000 0.617 286 A CB -1.310 17.874 19.000 0.306 0.000 0.827 286 A HN 0.073 nan 8.150 nan 0.000 0.443 287 K N 0.248 120.713 120.400 0.109 0.000 2.020 287 K HA -0.183 4.138 4.320 0.002 0.000 0.212 287 K C 1.815 178.447 176.600 0.054 0.000 1.050 287 K CA 2.283 58.612 56.287 0.071 0.000 0.929 287 K CB -0.276 32.268 32.500 0.073 0.000 0.714 287 K HN 0.469 nan 8.250 nan 0.000 0.443 288 K N -0.575 119.864 120.400 0.065 0.000 2.439 288 K HA 0.037 4.358 4.320 0.002 0.000 0.197 288 K C 1.562 178.193 176.600 0.052 0.000 1.041 288 K CA 0.796 57.115 56.287 0.054 0.000 0.970 288 K CB 0.120 32.655 32.500 0.057 0.000 0.773 288 K HN 0.238 nan 8.250 nan 0.000 0.479 289 A N 0.486 123.340 122.820 0.057 0.000 2.251 289 A HA 0.242 4.564 4.320 0.002 0.000 0.209 289 A C 1.372 178.964 177.584 0.013 0.000 1.187 289 A CA 0.667 52.730 52.037 0.043 0.000 0.823 289 A CB -0.202 18.827 19.000 0.049 0.000 0.846 289 A HN 0.372 nan 8.150 nan 0.000 0.486 290 G N -1.397 107.409 108.800 0.010 0.000 2.159 290 G HA2 -0.247 3.714 3.960 0.002 0.000 0.227 290 G HA3 -0.247 3.714 3.960 0.002 0.000 0.227 290 G C 0.246 175.131 174.900 -0.025 0.000 0.986 290 G CA 0.217 45.313 45.100 -0.006 0.000 0.651 290 G HN 0.617 nan 8.290 nan 0.000 0.523 291 M N 0.799 120.380 119.600 -0.031 0.000 2.243 291 M HA 0.532 5.013 4.480 0.002 0.000 0.341 291 M C 0.238 176.518 176.300 -0.033 0.000 1.130 291 M CA 0.364 55.627 55.300 -0.061 0.000 1.162 291 M CB 0.466 33.005 32.600 -0.101 0.000 1.497 291 M HN 0.285 nan 8.290 nan 0.000 0.456 292 Q N 2.510 122.284 119.800 -0.043 0.000 2.342 292 Q HA 0.615 4.956 4.340 0.002 0.000 0.267 292 Q C -0.747 175.239 176.000 -0.024 0.000 1.038 292 Q CA -0.923 54.864 55.803 -0.027 0.000 0.832 292 Q CB 2.068 30.787 28.738 -0.031 0.000 1.323 292 Q HN 0.857 nan 8.270 nan 0.000 0.448 293 A N 0.945 123.757 122.820 -0.013 0.000 2.540 293 A HA 0.435 4.756 4.320 0.002 0.000 0.239 293 A C 1.173 178.715 177.584 -0.071 0.000 1.061 293 A CA 1.063 53.084 52.037 -0.027 0.000 0.758 293 A CB -0.599 18.378 19.000 -0.038 0.000 0.991 293 A HN 1.053 nan 8.150 nan 0.000 0.502 294 G N 1.943 110.692 108.800 -0.084 0.000 2.234 294 G HA2 -0.189 3.772 3.960 0.002 0.000 0.235 294 G HA3 -0.189 3.772 3.960 0.002 0.000 0.235 294 G C -0.001 174.914 174.900 0.026 0.000 0.997 294 G CA 0.227 45.274 45.100 -0.088 0.000 0.623 294 G HN 0.841 nan 8.290 nan 0.000 0.514 295 D N 0.624 121.035 120.400 0.019 0.000 2.506 295 D HA 0.356 4.997 4.640 0.002 0.000 0.234 295 D C 0.839 177.190 176.300 0.084 0.000 1.143 295 D CA 0.327 54.337 54.000 0.016 0.000 0.871 295 D CB 0.530 41.296 40.800 -0.056 0.000 1.190 295 D HN 0.488 nan 8.370 nan 0.000 0.459 296 R N 2.005 122.529 120.500 0.041 0.000 2.346 296 R HA 0.344 4.685 4.340 0.002 0.000 0.311 296 R C -0.803 175.414 176.300 -0.140 0.000 0.983 296 R CA -0.915 55.138 56.100 -0.078 0.000 0.880 296 R CB 0.655 30.903 30.300 -0.086 0.000 1.100 296 R HN 0.255 nan 8.270 nan 0.000 0.453 297 L N 6.422 127.531 121.223 -0.190 0.000 2.313 297 L HA 0.105 4.447 4.340 0.002 0.000 0.282 297 L C 0.576 177.357 176.870 -0.148 0.000 1.092 297 L CA 0.398 55.140 54.840 -0.164 0.000 0.831 297 L CB 1.595 43.568 42.059 -0.144 0.000 1.159 297 L HN 0.685 nan 8.230 nan 0.000 0.442 298 V N 2.202 122.044 119.914 -0.121 0.000 3.455 298 V HA 0.748 4.869 4.120 0.002 0.000 0.250 298 V C 0.537 176.581 176.094 -0.083 0.000 1.230 298 V CA 0.565 62.807 62.300 -0.096 0.000 1.105 298 V CB -0.180 31.596 31.823 -0.080 0.000 0.850 298 V HN 0.838 nan 8.190 nan 0.000 0.461 299 A N -0.397 122.369 122.820 -0.090 0.000 2.572 299 A HA 0.832 5.153 4.320 0.002 0.000 0.295 299 A C -1.342 176.190 177.584 -0.086 0.000 1.072 299 A CA -0.427 51.564 52.037 -0.077 0.000 0.691 299 A CB 2.277 21.237 19.000 -0.067 0.000 1.291 299 A HN 0.498 nan 8.150 nan 0.000 0.404 300 V N 1.168 121.042 119.914 -0.067 0.000 2.525 300 V HA 0.606 4.728 4.120 0.002 0.000 0.299 300 V C 0.718 176.783 176.094 -0.047 0.000 1.034 300 V CA 0.485 62.746 62.300 -0.065 0.000 0.863 300 V CB 0.941 32.733 31.823 -0.052 0.000 0.999 300 V HN 2.590 nan 8.190 nan 0.000 0.423 301 A N 4.075 126.867 122.820 -0.047 0.000 2.791 301 A HA 0.044 4.365 4.320 0.002 0.000 0.292 301 A C 1.793 179.367 177.584 -0.017 0.000 1.487 301 A CA 1.347 53.371 52.037 -0.021 0.000 0.760 301 A CB -1.575 17.420 19.000 -0.009 0.000 1.031 301 A HN 2.672 nan 8.150 nan 0.000 0.503 302 G N -1.976 106.806 108.800 -0.029 0.000 2.220 302 G HA2 -0.294 3.667 3.960 0.002 0.000 0.269 302 G HA3 -0.294 3.667 3.960 0.002 0.000 0.269 302 G C -0.096 174.789 174.900 -0.024 0.000 0.977 302 G CA 0.940 46.026 45.100 -0.024 0.000 0.634 302 G HN 1.260 nan 8.290 nan 0.000 0.539 303 E N 0.764 120.949 120.200 -0.026 0.000 2.175 303 E HA 0.444 4.796 4.350 0.002 0.000 0.278 303 E C 0.026 176.606 176.600 -0.032 0.000 0.969 303 E CA -0.255 56.130 56.400 -0.024 0.000 0.796 303 E CB 1.635 31.323 29.700 -0.019 0.000 1.104 303 E HN 0.146 nan 8.360 nan 0.000 0.395 304 S N 1.348 117.030 115.700 -0.030 0.000 2.549 304 S HA 0.013 4.484 4.470 0.002 0.000 0.286 304 S C 0.784 175.362 174.600 -0.037 0.000 1.314 304 S CA -0.410 57.769 58.200 -0.036 0.000 1.062 304 S CB 0.277 63.459 63.200 -0.030 0.000 0.865 304 S HN 0.443 nan 8.310 nan 0.000 0.498 305 V N 1.975 121.861 119.914 -0.047 0.000 3.176 305 V HA 0.472 4.593 4.120 0.002 0.000 0.332 305 V C 0.286 176.349 176.094 -0.052 0.000 1.414 305 V CA -0.394 61.878 62.300 -0.047 0.000 1.133 305 V CB -0.539 31.251 31.823 -0.054 0.000 1.088 305 V HN 0.784 nan 8.190 nan 0.000 0.473 306 E N 1.637 121.807 120.200 -0.049 0.000 2.324 306 E HA 0.450 4.801 4.350 0.002 0.000 0.271 306 E C 1.313 177.892 176.600 -0.034 0.000 1.028 306 E CA 0.631 57.000 56.400 -0.051 0.000 0.890 306 E CB 0.847 30.520 29.700 -0.045 0.000 1.004 306 E HN 0.727 nan 8.360 nan 0.000 0.431 307 G N 3.216 111.995 108.800 -0.034 0.000 2.162 307 G HA2 -0.296 3.665 3.960 0.002 0.000 0.260 307 G HA3 -0.296 3.665 3.960 0.002 0.000 0.260 307 G C 0.221 175.116 174.900 -0.009 0.000 0.976 307 G CA -0.027 45.064 45.100 -0.014 0.000 0.655 307 G HN 0.415 nan 8.290 nan 0.000 0.533 308 L N 0.626 121.838 121.223 -0.018 0.000 2.399 308 L HA 0.609 4.950 4.340 0.002 0.000 0.266 308 L C 1.581 178.454 176.870 0.005 0.000 1.114 308 L CA -0.317 54.518 54.840 -0.009 0.000 0.804 308 L CB 0.873 42.920 42.059 -0.019 0.000 1.146 308 L HN 0.205 nan 8.230 nan 0.000 0.451 309 G N -0.971 107.840 108.800 0.018 0.000 2.651 309 G HA2 0.005 3.966 3.960 0.002 0.000 0.260 309 G HA3 0.005 3.966 3.960 0.002 0.000 0.260 309 G C 0.501 175.436 174.900 0.059 0.000 1.216 309 G CA -0.033 45.096 45.100 0.048 0.000 0.913 309 G HN 0.827 nan 8.290 nan 0.000 0.535 310 H N -0.458 118.615 119.070 0.006 0.000 2.276 310 H HA -0.131 4.427 4.556 0.003 0.000 0.301 310 H C 2.564 177.899 175.328 0.011 0.000 1.073 310 H CA 2.396 58.450 56.048 0.011 0.000 1.311 310 H CB 0.058 29.826 29.762 0.011 0.000 1.379 310 H HN 0.716 nan 8.280 nan 0.000 0.494 311 E N -0.301 119.915 120.200 0.028 0.000 2.204 311 E HA -0.214 4.138 4.350 0.002 0.000 0.194 311 E C 2.035 178.603 176.600 -0.052 0.000 0.989 311 E CA 1.305 57.687 56.400 -0.030 0.000 0.824 311 E CB -0.089 29.630 29.700 0.031 0.000 0.756 311 E HN 0.514 nan 8.360 nan 0.000 0.477 312 E N 1.377 121.559 120.200 -0.032 0.000 2.051 312 E HA -0.149 4.203 4.350 0.002 0.000 0.192 312 E C 1.929 178.498 176.600 -0.052 0.000 0.991 312 E CA 2.361 58.743 56.400 -0.030 0.000 0.799 312 E CB -0.527 29.163 29.700 -0.016 0.000 0.748 312 E HN 0.299 nan 8.360 nan 0.000 0.449 313 T N 0.094 114.600 114.554 -0.080 0.000 2.684 313 T HA -0.139 4.213 4.350 0.002 0.000 0.267 313 T C 1.929 176.568 174.700 -0.101 0.000 1.036 313 T CA 1.612 63.657 62.100 -0.092 0.000 1.148 313 T CB -0.467 68.338 68.868 -0.106 0.000 0.863 313 T HN 0.034 nan 8.240 nan 0.000 0.436 314 V N 2.286 122.096 119.914 -0.173 0.000 2.343 314 V HA -0.186 3.935 4.120 0.002 0.000 0.247 314 V C 2.882 178.945 176.094 -0.052 0.000 1.051 314 V CA 1.993 64.217 62.300 -0.127 0.000 1.036 314 V CB -1.072 30.644 31.823 -0.178 0.000 0.654 314 V HN 0.692 nan 8.190 nan 0.000 0.451 315 S N 0.534 116.206 115.700 -0.047 0.000 2.382 315 S HA -0.245 4.226 4.470 0.002 0.000 0.228 315 S C 2.085 176.681 174.600 -0.007 0.000 1.027 315 S CA 1.461 59.650 58.200 -0.018 0.000 0.991 315 S CB -0.480 62.711 63.200 -0.015 0.000 0.823 315 S HN 0.583 nan 8.310 nan 0.000 0.469 316 R N 0.594 121.085 120.500 -0.015 0.000 2.075 316 R HA 0.145 4.486 4.340 0.002 0.000 0.232 316 R C 2.375 178.678 176.300 0.005 0.000 1.126 316 R CA 1.668 57.763 56.100 -0.007 0.000 0.963 316 R CB -0.581 29.708 30.300 -0.018 0.000 0.858 316 R HN 0.476 nan 8.270 nan 0.000 0.435 317 I N 0.963 121.537 120.570 0.008 0.000 2.179 317 I HA -0.305 3.867 4.170 0.002 0.000 0.242 317 I C 2.445 178.615 176.117 0.088 0.000 1.088 317 I CA 1.452 62.773 61.300 0.034 0.000 1.357 317 I CB -0.324 37.709 38.000 0.055 0.000 1.051 317 I HN 0.218 nan 8.210 nan 0.000 0.409 318 Q N 0.510 120.353 119.800 0.071 0.000 2.096 318 Q HA -0.181 4.161 4.340 0.002 0.000 0.204 318 Q C 2.320 178.359 176.000 0.066 0.000 0.982 318 Q CA 1.649 57.497 55.803 0.075 0.000 0.850 318 Q CB -0.522 28.236 28.738 0.034 0.000 0.901 318 Q HN 0.661 nan 8.270 nan 0.000 0.422 319 G N 0.344 109.170 108.800 0.043 0.000 2.535 319 G HA2 -0.221 3.740 3.960 0.002 0.000 0.218 319 G HA3 -0.221 3.740 3.960 0.002 0.000 0.218 319 G C 1.266 176.193 174.900 0.044 0.000 1.122 319 G CA 0.348 45.468 45.100 0.034 0.000 0.769 319 G HN 0.189 nan 8.290 nan 0.000 0.549 320 Q N -0.051 119.788 119.800 0.064 0.000 2.425 320 Q HA 0.211 4.552 4.340 0.002 0.000 0.204 320 Q C 1.773 177.836 176.000 0.106 0.000 0.933 320 Q CA 0.581 56.428 55.803 0.073 0.000 0.939 320 Q CB 0.254 29.029 28.738 0.062 0.000 1.044 320 Q HN 0.476 nan 8.270 nan 0.000 0.513 321 G N 0.806 109.678 108.800 0.119 0.000 2.528 321 G HA2 -0.358 3.603 3.960 0.002 0.000 0.262 321 G HA3 -0.358 3.603 3.960 0.002 0.000 0.262 321 G C 0.911 175.912 174.900 0.168 0.000 1.200 321 G CA 0.376 45.540 45.100 0.107 0.000 0.951 321 G HN 0.269 nan 8.290 nan 0.000 0.566 322 S N -0.725 115.042 115.700 0.112 0.000 2.383 322 S HA 0.046 4.517 4.470 0.002 0.000 0.227 322 S C 1.059 175.804 174.600 0.241 0.000 1.026 322 S CA 1.506 59.770 58.200 0.106 0.000 0.981 322 S CB -0.238 62.993 63.200 0.052 0.000 0.818 322 S HN 0.828 nan 8.310 nan 0.000 0.472 323 C N 1.068 120.499 119.300 0.218 0.000 2.417 323 C HA 0.844 5.305 4.460 0.002 0.000 0.324 323 C C -0.039 175.050 174.990 0.165 0.000 1.240 323 C CA -0.839 58.305 59.018 0.211 0.000 1.632 323 C CB 1.158 28.974 27.740 0.126 0.000 2.241 323 C HN 0.224 nan 8.230 nan 0.000 0.499 324 V N 2.838 122.804 119.914 0.087 0.000 2.777 324 V HA 0.558 4.680 4.120 0.002 0.000 0.306 324 V C -0.353 175.701 176.094 -0.067 0.000 1.112 324 V CA 0.020 62.285 62.300 -0.059 0.000 0.917 324 V CB 2.306 33.938 31.823 -0.320 0.000 1.018 324 V HN 0.927 nan 8.190 nan 0.000 0.426 325 S N 6.629 122.304 115.700 -0.043 0.000 2.475 325 S HA 0.778 5.249 4.470 0.002 0.000 0.281 325 S C -0.846 173.658 174.600 -0.159 0.000 1.198 325 S CA -0.374 57.766 58.200 -0.100 0.000 1.063 325 S CB 0.189 63.375 63.200 -0.023 0.000 0.972 325 S HN 0.568 nan 8.310 nan 0.000 0.486 326 L N 4.312 125.402 121.223 -0.222 0.000 2.409 326 L HA 0.474 4.815 4.340 0.002 0.000 0.272 326 L C -0.370 176.376 176.870 -0.207 0.000 0.980 326 L CA -0.713 54.001 54.840 -0.209 0.000 0.826 326 L CB 2.458 44.364 42.059 -0.255 0.000 1.268 326 L HN 0.485 nan 8.230 nan 0.000 0.407 327 T N 2.579 117.035 114.554 -0.164 0.000 2.771 327 T HA 0.574 4.925 4.350 0.002 0.000 0.281 327 T C -0.134 174.486 174.700 -0.134 0.000 0.982 327 T CA -0.575 61.440 62.100 -0.142 0.000 0.978 327 T CB 1.721 70.524 68.868 -0.108 0.000 0.930 327 T HN 0.406 nan 8.240 nan 0.000 0.447 328 V N 0.760 120.598 119.914 -0.127 0.000 2.864 328 V HA 0.870 4.992 4.120 0.002 0.000 0.314 328 V C -0.579 175.467 176.094 -0.080 0.000 1.073 328 V CA -0.993 61.237 62.300 -0.116 0.000 0.956 328 V CB 1.904 33.647 31.823 -0.134 0.000 1.023 328 V HN 0.579 nan 8.190 nan 0.000 0.435 329 V N 2.988 122.866 119.914 -0.061 0.000 2.370 329 V HA 0.418 4.540 4.120 0.002 0.000 0.283 329 V C -0.150 175.931 176.094 -0.021 0.000 1.023 329 V CA -0.389 61.890 62.300 -0.035 0.000 0.857 329 V CB 1.095 32.905 31.823 -0.021 0.000 0.985 329 V HN 0.988 nan 8.190 nan 0.000 0.443 330 D N 6.271 126.657 120.400 -0.024 0.000 2.362 330 D HA 0.296 4.938 4.640 0.002 0.000 0.242 330 D C -2.023 174.271 176.300 -0.010 0.000 1.132 330 D CA -0.560 53.428 54.000 -0.020 0.000 0.907 330 D CB 1.492 42.276 40.800 -0.026 0.000 1.195 330 D HN 0.357 nan 8.370 nan 0.000 0.429 331 P HA 0.238 nan 4.420 nan 0.000 0.279 331 P C -0.833 176.451 177.300 -0.026 0.000 1.276 331 P CA -0.482 62.606 63.100 -0.020 0.000 0.801 331 P CB 0.856 32.532 31.700 -0.041 0.000 1.127 332 E N -0.317 119.865 120.200 -0.029 0.000 2.152 332 E HA 0.362 4.713 4.350 0.002 0.000 0.285 332 E C 0.675 177.251 176.600 -0.040 0.000 1.043 332 E CA -0.223 56.159 56.400 -0.030 0.000 0.839 332 E CB 0.473 30.157 29.700 -0.026 0.000 1.069 332 E HN 0.393 nan 8.360 nan 0.000 0.399 333 A N 3.813 126.611 122.820 -0.037 0.000 2.238 333 A HA -0.063 4.258 4.320 0.002 0.000 0.208 333 A C 0.606 178.166 177.584 -0.039 0.000 1.177 333 A CA 0.303 52.315 52.037 -0.042 0.000 0.804 333 A CB -0.053 18.926 19.000 -0.035 0.000 0.823 333 A HN 0.574 nan 8.150 nan 0.000 0.482 334 D N -0.811 119.568 120.400 -0.035 0.000 2.358 334 D HA 0.032 4.673 4.640 0.002 0.000 0.224 334 D C 0.463 176.742 176.300 -0.035 0.000 1.123 334 D CA -0.057 53.925 54.000 -0.031 0.000 0.833 334 D CB -0.056 40.729 40.800 -0.024 0.000 0.946 334 D HN 0.305 nan 8.370 nan 0.000 0.505 335 R N 1.199 121.672 120.500 -0.046 0.000 2.834 335 R HA 0.200 4.541 4.340 0.002 0.000 0.362 335 R C -0.369 175.890 176.300 -0.068 0.000 1.147 335 R CA -0.183 55.886 56.100 -0.052 0.000 1.125 335 R CB 0.694 30.962 30.300 -0.053 0.000 1.361 335 R HN 0.408 nan 8.270 nan 0.000 0.598 336 E N 0.027 120.189 120.200 -0.063 0.000 2.292 336 E HA 0.466 4.818 4.350 0.002 0.000 0.272 336 E C -1.294 175.276 176.600 -0.049 0.000 0.881 336 E CA -0.739 55.619 56.400 -0.070 0.000 0.754 336 E CB 2.272 31.918 29.700 -0.090 0.000 1.201 336 E HN -0.200 nan 8.360 nan 0.000 0.425 337 T N 1.685 116.213 114.554 -0.043 0.000 3.109 337 T HA 0.233 4.584 4.350 0.002 0.000 0.311 337 T C -0.982 173.704 174.700 -0.024 0.000 1.011 337 T CA -0.727 61.355 62.100 -0.030 0.000 1.026 337 T CB 1.668 70.521 68.868 -0.025 0.000 1.047 337 T HN 0.444 nan 8.240 nan 0.000 0.448 338 S N 2.705 118.394 115.700 -0.018 0.000 2.499 338 S HA 0.625 5.096 4.470 0.002 0.000 0.275 338 S C 0.336 174.931 174.600 -0.008 0.000 1.257 338 S CA -0.507 57.686 58.200 -0.011 0.000 1.050 338 S CB -0.214 62.981 63.200 -0.008 0.000 0.937 338 S HN 0.646 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 4.121 4.120 0.002 0.000 0.244 339 V CA 0.000 62.298 62.300 -0.004 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