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 2f0a_1_B DATA FIRST_RESID 252 DATA SEQUENCE IITVTLNXEK YNFLGISIVG QSXXXXXXGI YIGSIXKGGA VAADGRIEPG DATA SEQUENCE DXLLQVNDIN FENXSNDDAV RVLRDIVHKP XPIVLTVAKL EHHHH 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 252 I HA 0.000 nan 4.170 nan 0.000 0.288 252 I C 0.000 176.117 176.117 0.000 0.000 1.063 252 I CA 0.000 61.301 61.300 0.002 0.000 1.566 252 I CB 0.000 38.002 38.000 0.004 0.000 1.214 253 I N 1.966 122.533 120.570 -0.005 0.000 2.530 253 I HA 0.778 4.948 4.170 0.000 0.000 0.297 253 I C -0.602 175.508 176.117 -0.011 0.000 1.011 253 I CA -0.210 61.086 61.300 -0.007 0.000 1.107 253 I CB 2.250 40.245 38.000 -0.009 0.000 1.285 253 I HN 0.343 nan 8.210 nan 0.000 0.436 254 T N 6.131 120.680 114.554 -0.008 0.000 2.792 254 T HA 0.606 4.956 4.350 0.000 0.000 0.280 254 T C -0.315 174.378 174.700 -0.012 0.000 0.990 254 T CA -0.542 61.553 62.100 -0.008 0.000 0.960 254 T CB 1.594 70.462 68.868 -0.001 0.000 0.939 254 T HN 0.672 nan 8.240 nan 0.000 0.439 255 V N 1.041 120.945 119.914 -0.018 0.000 2.823 255 V HA 0.850 4.970 4.120 0.000 0.000 0.312 255 V C -0.368 175.716 176.094 -0.018 0.000 1.072 255 V CA -0.759 61.528 62.300 -0.021 0.000 0.937 255 V CB 2.078 33.880 31.823 -0.036 0.000 1.013 255 V HN 0.766 nan 8.190 nan 0.000 0.430 256 T N 5.728 120.274 114.554 -0.013 0.000 2.756 256 T HA 0.612 4.962 4.350 0.000 0.000 0.290 256 T C -0.141 174.554 174.700 -0.009 0.000 0.985 256 T CA -0.251 61.846 62.100 -0.006 0.000 0.955 256 T CB 0.755 69.625 68.868 0.003 0.000 0.930 256 T HN 0.650 nan 8.240 nan 0.000 0.451 257 L N 2.815 124.030 121.223 -0.012 0.000 2.395 257 L HA 0.491 4.831 4.340 0.000 0.000 0.269 257 L C 1.254 178.140 176.870 0.027 0.000 1.133 257 L CA -0.753 54.077 54.840 -0.018 0.000 0.812 257 L CB 0.151 42.184 42.059 -0.044 0.000 1.125 257 L HN 0.825 nan 8.230 nan 0.000 0.452 261 K N -0.413 119.941 120.400 -0.077 0.000 2.296 261 K HA 0.115 4.435 4.320 0.000 0.000 0.200 261 K C 1.553 177.866 176.600 -0.479 0.000 1.048 261 K CA 1.647 57.748 56.287 -0.310 0.000 0.966 261 K CB -0.306 31.923 32.500 -0.450 0.000 0.754 261 K HN 0.444 nan 8.250 nan 0.000 0.466 262 Y N -1.023 119.287 120.300 0.017 0.000 2.638 262 Y HA 0.125 4.676 4.550 0.002 0.000 0.275 262 Y C 1.371 177.337 175.900 0.110 0.000 1.122 262 Y CA 0.113 58.219 58.100 0.010 0.000 1.266 262 Y CB 0.714 39.112 38.460 -0.103 0.000 1.317 262 Y HN 0.472 nan 8.280 nan 0.000 0.501 263 N N -1.583 117.258 118.700 0.234 0.000 2.811 263 N HA -0.256 4.484 4.740 0.000 0.000 0.211 263 N C -0.499 175.219 175.510 0.347 0.000 0.990 263 N CA 1.547 54.749 53.050 0.253 0.000 1.362 263 N CB -1.459 37.176 38.487 0.246 0.000 0.940 263 N HN 0.335 nan 8.380 nan 0.000 0.572 264 F N -1.756 118.245 119.950 0.085 0.000 2.613 264 F HA 0.725 5.252 4.527 -0.000 0.000 0.314 264 F C 0.397 176.218 175.800 0.035 0.000 1.075 264 F CA -1.355 56.676 58.000 0.052 0.000 0.945 264 F CB 0.509 39.533 39.000 0.040 0.000 1.310 264 F HN -0.251 nan 8.300 nan 0.000 0.467 265 L N 2.416 123.622 121.223 -0.029 0.000 2.095 265 L HA 0.300 4.640 4.340 0.000 0.000 0.204 265 L C 1.779 178.504 176.870 -0.242 0.000 1.080 265 L CA 1.626 56.377 54.840 -0.148 0.000 0.759 265 L CB -1.038 40.989 42.059 -0.054 0.000 0.914 265 L HN 1.195 nan 8.230 nan 0.000 0.439 266 G N 0.749 109.512 108.800 -0.063 0.000 2.333 266 G HA2 -0.253 3.707 3.960 0.000 0.000 0.296 266 G HA3 -0.253 3.707 3.960 0.000 0.000 0.296 266 G C 0.120 175.009 174.900 -0.018 0.000 1.059 266 G CA 0.599 45.711 45.100 0.020 0.000 1.050 266 G HN 0.487 nan 8.290 nan 0.000 0.508 267 I N -2.952 117.616 120.570 -0.004 0.000 2.689 267 I HA 0.885 5.055 4.170 0.000 0.000 0.299 267 I C -0.076 176.042 176.117 0.002 0.000 1.059 267 I CA -1.234 60.053 61.300 -0.021 0.000 1.055 267 I CB 2.472 40.434 38.000 -0.063 0.000 1.243 267 I HN -0.001 nan 8.210 nan 0.000 0.425 268 S N 5.447 121.148 115.700 0.002 0.000 2.454 268 S HA 0.702 5.172 4.470 0.000 0.000 0.306 268 S C -0.270 174.331 174.600 0.002 0.000 1.100 268 S CA -0.674 57.532 58.200 0.010 0.000 1.087 268 S CB 1.486 64.698 63.200 0.019 0.000 1.019 268 S HN 0.646 nan 8.310 nan 0.000 0.480 269 I N 0.795 121.365 120.570 0.000 0.000 2.525 269 I HA 0.898 5.068 4.170 0.000 0.000 0.301 269 I C -0.452 175.685 176.117 0.033 0.000 0.992 269 I CA -1.164 60.136 61.300 0.000 0.000 1.162 269 I CB 1.545 39.520 38.000 -0.042 0.000 1.332 269 I HN 0.408 nan 8.210 nan 0.000 0.458 270 V N 1.580 121.534 119.914 0.067 0.000 2.962 270 V HA 1.067 5.187 4.120 0.000 0.000 0.313 270 V C 0.172 176.346 176.094 0.133 0.000 1.099 270 V CA 0.124 62.481 62.300 0.095 0.000 0.971 270 V CB 0.630 32.514 31.823 0.102 0.000 1.028 270 V HN 1.700 nan 8.190 nan 0.000 0.430 271 G N 2.237 111.104 108.800 0.111 0.000 2.685 271 G HA2 0.118 4.078 3.960 0.000 0.000 0.387 271 G HA3 0.118 4.078 3.960 0.000 0.000 0.387 271 G C -1.096 173.834 174.900 0.049 0.000 1.324 271 G CA -0.038 45.134 45.100 0.120 0.000 0.878 271 G HN 1.266 nan 8.290 nan 0.000 0.527 272 Q N -1.038 118.782 119.800 0.033 0.000 2.482 272 Q HA 0.750 5.090 4.340 0.000 0.000 0.286 272 Q C -0.400 175.596 176.000 -0.006 0.000 1.007 272 Q CA -0.401 55.409 55.803 0.012 0.000 0.801 272 Q CB 2.437 31.190 28.738 0.024 0.000 1.455 272 Q HN 1.791 nan 8.270 nan 0.000 0.398 281 I N 0.726 120.945 120.570 -0.585 0.000 2.377 281 I HA 0.478 4.648 4.170 0.000 0.000 0.293 281 I C -0.905 174.817 176.117 -0.657 0.000 0.987 281 I CA -0.681 60.357 61.300 -0.437 0.000 1.185 281 I CB 1.413 39.322 38.000 -0.152 0.000 1.341 281 I HN 0.401 nan 8.210 nan 0.000 0.455 282 Y N 5.274 125.556 120.300 -0.030 0.000 2.549 282 Y HA 0.522 5.072 4.550 0.000 0.000 0.339 282 Y C 0.099 175.964 175.900 -0.058 0.000 1.053 282 Y CA -0.988 57.085 58.100 -0.044 0.000 1.105 282 Y CB 1.278 39.719 38.460 -0.032 0.000 1.258 282 Y HN 0.314 nan 8.280 nan 0.000 0.478 283 I N 2.052 122.680 120.570 0.098 0.000 2.421 283 I HA 0.120 4.290 4.170 0.000 0.000 0.291 283 I C 1.072 177.219 176.117 0.050 0.000 1.089 283 I CA 0.511 61.827 61.300 0.025 0.000 1.354 283 I CB 0.623 38.615 38.000 -0.014 0.000 1.413 283 I HN 1.020 nan 8.210 nan 0.000 0.513 284 G N 4.320 113.142 108.800 0.038 0.000 2.459 284 G HA2 0.026 3.986 3.960 0.000 0.000 0.213 284 G HA3 0.026 3.986 3.960 0.000 0.000 0.213 284 G C 0.424 175.331 174.900 0.012 0.000 1.155 284 G CA 0.517 45.636 45.100 0.033 0.000 0.811 284 G HN 0.596 nan 8.290 nan 0.000 0.534 285 S N -1.084 114.621 115.700 0.007 0.000 2.556 285 S HA 0.758 5.228 4.470 0.000 0.000 0.271 285 S C -0.980 173.617 174.600 -0.006 0.000 1.135 285 S CA -0.881 57.320 58.200 0.002 0.000 0.858 285 S CB 2.165 65.370 63.200 0.009 0.000 1.114 285 S HN 0.060 nan 8.310 nan 0.000 0.468 289 G N -0.389 108.433 108.800 0.037 0.000 2.199 289 G HA2 0.055 4.016 3.960 0.000 0.000 0.254 289 G HA3 0.055 4.016 3.960 0.000 0.000 0.254 289 G C 1.023 175.877 174.900 -0.076 0.000 0.982 289 G CA 0.900 46.076 45.100 0.127 0.000 0.632 289 G HN 2.039 nan 8.290 nan 0.000 0.529 290 G N -0.873 107.661 108.800 -0.444 0.000 2.547 290 G HA2 0.684 4.644 3.960 0.000 0.000 0.291 290 G HA3 0.684 4.644 3.960 0.000 0.000 0.291 290 G C 1.240 175.671 174.900 -0.782 0.000 1.211 290 G CA 0.742 45.235 45.100 -1.011 0.000 0.950 290 G HN 1.211 nan 8.290 nan 0.000 0.504 291 A N -0.603 121.801 122.820 -0.692 0.000 1.930 291 A HA 0.051 4.371 4.320 0.000 0.000 0.217 291 A C 2.457 179.762 177.584 -0.466 0.000 1.175 291 A CA 1.723 53.395 52.037 -0.608 0.000 0.627 291 A CB -0.476 18.367 19.000 -0.262 0.000 0.815 291 A HN 0.482 nan 8.150 nan 0.000 0.443 292 V N -0.149 119.555 119.914 -0.350 0.000 2.307 292 V HA -0.212 3.908 4.120 0.000 0.000 0.245 292 V C 3.071 179.024 176.094 -0.235 0.000 1.045 292 V CA 1.782 63.938 62.300 -0.240 0.000 1.024 292 V CB -1.235 30.481 31.823 -0.178 0.000 0.651 292 V HN 0.596 nan 8.190 nan 0.000 0.449 293 A N 0.262 122.927 122.820 -0.258 0.000 1.917 293 A HA -0.238 4.082 4.320 0.000 0.000 0.219 293 A C 2.429 179.873 177.584 -0.232 0.000 1.182 293 A CA 2.407 54.319 52.037 -0.207 0.000 0.633 293 A CB -0.906 17.981 19.000 -0.188 0.000 0.819 293 A HN 0.615 nan 8.150 nan 0.000 0.448 294 A N -0.332 122.253 122.820 -0.391 0.000 1.978 294 A HA -0.234 4.086 4.320 0.000 0.000 0.220 294 A C 1.795 179.248 177.584 -0.218 0.000 1.170 294 A CA 2.227 54.025 52.037 -0.398 0.000 0.636 294 A CB -0.770 17.679 19.000 -0.918 0.000 0.810 294 A HN 0.658 nan 8.150 nan 0.000 0.448 295 D N -2.412 117.867 120.400 -0.201 0.000 2.117 295 D HA 0.117 4.757 4.640 0.000 0.000 0.197 295 D C 1.521 177.773 176.300 -0.079 0.000 0.987 295 D CA 2.581 56.510 54.000 -0.118 0.000 0.829 295 D CB -0.113 40.624 40.800 -0.105 0.000 0.961 295 D HN 0.597 nan 8.370 nan 0.000 0.460 296 G N -0.362 108.389 108.800 -0.083 0.000 2.284 296 G HA2 -0.333 3.627 3.960 0.000 0.000 0.230 296 G HA3 -0.333 3.627 3.960 0.000 0.000 0.230 296 G C 1.300 176.175 174.900 -0.042 0.000 1.021 296 G CA 0.309 45.376 45.100 -0.055 0.000 0.619 296 G HN 0.361 nan 8.290 nan 0.000 0.510 297 R N -0.111 120.363 120.500 -0.043 0.000 2.334 297 R HA 0.458 4.798 4.340 0.000 0.000 0.216 297 R C 0.529 176.809 176.300 -0.032 0.000 0.905 297 R CA 0.186 56.268 56.100 -0.030 0.000 1.064 297 R CB 0.368 30.651 30.300 -0.027 0.000 1.046 297 R HN 0.440 nan 8.270 nan 0.000 0.508 298 I N 0.905 121.448 120.570 -0.045 0.000 2.441 298 I HA 0.235 4.405 4.170 0.000 0.000 0.295 298 I C -0.181 175.913 176.117 -0.039 0.000 0.994 298 I CA -0.504 60.769 61.300 -0.045 0.000 1.144 298 I CB 1.903 39.865 38.000 -0.063 0.000 1.314 298 I HN -0.048 nan 8.210 nan 0.000 0.445 299 E N 5.884 126.069 120.200 -0.024 0.000 2.392 299 E HA 0.446 4.796 4.350 0.000 0.000 0.269 299 E C -2.617 173.977 176.600 -0.009 0.000 0.924 299 E CA -2.169 54.222 56.400 -0.016 0.000 0.784 299 E CB 1.927 31.626 29.700 -0.001 0.000 1.292 299 E HN 0.235 nan 8.360 nan 0.000 0.447 300 P HA 0.022 nan 4.420 nan 0.000 0.266 300 P C 0.542 177.844 177.300 0.003 0.000 1.195 300 P CA 0.983 64.082 63.100 -0.001 0.000 0.768 300 P CB 0.434 32.131 31.700 -0.006 0.000 0.838 301 G N 1.499 110.307 108.800 0.014 0.000 2.258 301 G HA2 -0.194 3.766 3.960 0.000 0.000 0.233 301 G HA3 -0.194 3.766 3.960 0.000 0.000 0.233 301 G C 0.267 175.205 174.900 0.064 0.000 1.006 301 G CA -0.148 44.949 45.100 -0.005 0.000 0.620 301 G HN 0.496 nan 8.290 nan 0.000 0.511 305 L N 0.165 121.389 121.223 0.000 0.000 0.000 305 L HA 0.762 5.102 4.340 0.000 0.000 0.000 305 L C -1.773 175.212 176.870 0.191 0.000 0.000 305 L CA -0.895 53.975 54.840 0.050 0.000 0.000 305 L CB 1.307 43.381 42.059 0.025 0.000 0.000 305 L HN 0.647 nan 8.230 nan 0.000 0.000 306 Q N 0.344 120.236 119.800 0.153 0.000 2.309 306 Q HA 0.757 5.097 4.340 0.000 0.000 0.273 306 Q C -2.212 173.895 176.000 0.179 0.000 1.040 306 Q CA -0.579 55.363 55.803 0.232 0.000 0.834 306 Q CB 2.869 31.672 28.738 0.109 0.000 1.345 306 Q HN 0.477 nan 8.270 nan 0.000 0.414 307 V N 4.717 124.818 119.914 0.311 0.000 2.482 307 V HA 0.482 4.602 4.120 0.000 0.000 0.295 307 V C 0.004 176.192 176.094 0.156 0.000 1.026 307 V CA -0.749 61.667 62.300 0.193 0.000 0.856 307 V CB 1.357 33.309 31.823 0.214 0.000 1.001 307 V HN 1.004 nan 8.190 nan 0.000 0.424 308 N N 3.927 122.678 118.700 0.085 0.000 1.194 308 N HA -0.267 4.473 4.740 0.000 0.000 0.131 308 N C 0.964 176.503 175.510 0.050 0.000 0.688 308 N CA 2.104 55.188 53.050 0.057 0.000 0.927 308 N CB -0.594 37.923 38.487 0.051 0.000 1.224 308 N HN 1.034 nan 8.380 nan 0.000 0.529 309 D N 1.003 121.422 120.400 0.032 0.000 2.328 309 D HA 0.094 4.734 4.640 0.000 0.000 0.226 309 D C 0.262 176.554 176.300 -0.013 0.000 1.066 309 D CA 0.326 54.331 54.000 0.009 0.000 0.861 309 D CB -0.171 40.629 40.800 -0.000 0.000 0.912 309 D HN 0.393 nan 8.370 nan 0.000 0.521 310 I N 1.507 122.073 120.570 -0.006 0.000 2.321 310 I HA 0.241 4.411 4.170 0.000 0.000 0.291 310 I C 0.283 176.331 176.117 -0.116 0.000 0.998 310 I CA -0.859 60.371 61.300 -0.115 0.000 1.227 310 I CB 0.818 38.699 38.000 -0.199 0.000 1.368 310 I HN 0.001 nan 8.210 nan 0.000 0.466 311 N N 4.862 123.447 118.700 -0.192 0.000 2.456 311 N HA 0.329 5.070 4.740 0.000 0.000 0.296 311 N C -0.547 174.807 175.510 -0.259 0.000 1.102 311 N CA -0.248 52.752 53.050 -0.084 0.000 0.924 311 N CB 1.605 40.066 38.487 -0.044 0.000 1.186 311 N HN 0.330 nan 8.380 nan 0.000 0.492 312 F N 0.901 120.826 119.950 -0.040 0.000 2.661 312 F HA 0.297 4.824 4.527 -0.000 0.000 0.306 312 F C 1.415 177.176 175.800 -0.065 0.000 1.094 312 F CA -0.235 57.734 58.000 -0.052 0.000 1.254 312 F CB 0.617 39.580 39.000 -0.062 0.000 1.040 312 F HN 0.532 nan 8.300 nan 0.000 0.562 313 E N 0.136 120.370 120.200 0.057 0.000 2.481 313 E HA -0.010 4.340 4.350 0.000 0.000 0.195 313 E C 0.640 177.236 176.600 -0.007 0.000 1.047 313 E CA 0.177 56.588 56.400 0.017 0.000 0.867 313 E CB 0.231 29.936 29.700 0.009 0.000 0.858 313 E HN 0.368 nan 8.360 nan 0.000 0.513 317 N N 0.847 119.569 118.700 0.037 0.000 2.120 317 N HA -0.159 4.582 4.740 0.000 0.000 0.188 317 N C 0.682 176.223 175.510 0.052 0.000 1.024 317 N CA 2.169 55.249 53.050 0.049 0.000 0.852 317 N CB -0.523 37.989 38.487 0.042 0.000 1.003 317 N HN 0.666 nan 8.380 nan 0.000 0.424 318 D N 1.171 121.593 120.400 0.037 0.000 2.092 318 D HA -0.151 4.489 4.640 0.000 0.000 0.193 318 D C 1.414 177.734 176.300 0.034 0.000 0.994 318 D CA 0.955 54.974 54.000 0.032 0.000 0.828 318 D CB -0.579 40.234 40.800 0.021 0.000 0.963 318 D HN 0.341 nan 8.370 nan 0.000 0.450 319 D N 0.423 120.837 120.400 0.023 0.000 2.123 319 D HA -0.138 4.502 4.640 0.000 0.000 0.196 319 D C 1.969 178.285 176.300 0.026 0.000 0.992 319 D CA 1.299 55.302 54.000 0.005 0.000 0.833 319 D CB -0.008 40.780 40.800 -0.021 0.000 0.954 319 D HN 0.137 nan 8.370 nan 0.000 0.455 320 A N 0.759 123.629 122.820 0.083 0.000 1.873 320 A HA -0.118 4.203 4.320 0.000 0.000 0.215 320 A C 2.592 180.308 177.584 0.220 0.000 1.186 320 A CA 1.076 53.253 52.037 0.233 0.000 0.616 320 A CB -0.766 18.433 19.000 0.332 0.000 0.823 320 A HN 0.125 nan 8.150 nan 0.000 0.442 321 V N 0.127 120.116 119.914 0.124 0.000 2.287 321 V HA -0.290 3.831 4.120 0.000 0.000 0.248 321 V C 2.920 179.063 176.094 0.082 0.000 1.053 321 V CA 2.236 64.590 62.300 0.090 0.000 1.027 321 V CB -1.124 30.735 31.823 0.059 0.000 0.646 321 V HN 0.591 nan 8.190 nan 0.000 0.447 322 R N 0.101 120.639 120.500 0.063 0.000 2.097 322 R HA -0.192 4.149 4.340 0.000 0.000 0.236 322 R C 2.389 178.724 176.300 0.057 0.000 1.135 322 R CA 1.688 57.816 56.100 0.047 0.000 0.934 322 R CB -1.610 28.705 30.300 0.025 0.000 0.846 322 R HN 0.751 nan 8.270 nan 0.000 0.431 323 V N -0.098 119.855 119.914 0.065 0.000 2.287 323 V HA -0.215 3.906 4.120 0.000 0.000 0.248 323 V C 2.401 178.575 176.094 0.133 0.000 1.053 323 V CA 2.209 64.551 62.300 0.070 0.000 1.027 323 V CB -1.018 30.803 31.823 -0.004 0.000 0.646 323 V HN 0.333 nan 8.190 nan 0.000 0.447 324 L N -0.345 120.993 121.223 0.191 0.000 2.042 324 L HA -0.179 4.161 4.340 0.000 0.000 0.210 324 L C 3.056 179.983 176.870 0.094 0.000 1.076 324 L CA 2.316 57.247 54.840 0.152 0.000 0.749 324 L CB -0.650 41.475 42.059 0.110 0.000 0.893 324 L HN 0.321 nan 8.230 nan 0.000 0.432 325 R N 0.217 120.764 120.500 0.079 0.000 2.096 325 R HA -0.214 4.126 4.340 0.000 0.000 0.240 325 R C 1.758 178.092 176.300 0.056 0.000 1.139 325 R CA 2.248 58.384 56.100 0.061 0.000 0.952 325 R CB -0.167 30.162 30.300 0.049 0.000 0.854 325 R HN 0.376 nan 8.270 nan 0.000 0.436 326 D N -0.062 120.371 120.400 0.054 0.000 2.234 326 D HA -0.048 4.592 4.640 0.000 0.000 0.205 326 D C 1.917 178.245 176.300 0.047 0.000 0.962 326 D CA 0.702 54.728 54.000 0.043 0.000 0.855 326 D CB -0.044 40.775 40.800 0.031 0.000 0.951 326 D HN 0.313 nan 8.370 nan 0.000 0.500 327 I N 1.136 121.743 120.570 0.063 0.000 2.226 327 I HA -0.196 3.974 4.170 0.000 0.000 0.245 327 I C 1.724 177.875 176.117 0.058 0.000 1.100 327 I CA 0.642 61.981 61.300 0.065 0.000 1.374 327 I CB -0.262 37.794 38.000 0.094 0.000 1.057 327 I HN -0.078 nan 8.210 nan 0.000 0.413 328 V N 0.938 120.890 119.914 0.063 0.000 1.959 328 V HA -0.061 4.059 4.120 0.000 0.000 0.242 328 V C 0.826 176.954 176.094 0.057 0.000 1.613 328 V CA 1.195 63.534 62.300 0.064 0.000 1.566 328 V CB -1.035 30.835 31.823 0.079 0.000 1.547 328 V HN 0.432 nan 8.190 nan 0.000 0.503 329 H N 1.632 120.731 119.070 0.048 0.000 3.770 329 H HA 0.275 4.831 4.556 0.000 0.000 0.264 329 H C 1.077 176.425 175.328 0.034 0.000 1.164 329 H CA 0.872 56.944 56.048 0.039 0.000 1.158 329 H CB 0.510 30.291 29.762 0.033 0.000 1.653 329 H HN 0.721 nan 8.280 nan 0.000 0.795 330 K N 1.630 122.051 120.400 0.035 0.000 2.220 330 K HA 0.957 5.278 4.320 0.000 0.000 0.265 330 K C -1.945 174.673 176.600 0.030 0.000 0.988 330 K CA -0.205 56.100 56.287 0.029 0.000 1.369 330 K CB -0.588 nan 32.500 nan 0.000 2.234 330 K HN 0.281 nan 8.250 nan 0.000 0.900 334 I N 1.435 122.019 120.570 0.022 0.000 2.478 334 I HA 0.405 4.575 4.170 0.000 0.000 0.287 334 I C -0.441 175.682 176.117 0.009 0.000 1.042 334 I CA -1.055 60.256 61.300 0.019 0.000 1.067 334 I CB 2.570 40.579 38.000 0.015 0.000 1.233 334 I HN 0.049 nan 8.210 nan 0.000 0.431 335 V N 6.898 126.820 119.914 0.013 0.000 2.370 335 V HA 0.446 4.566 4.120 0.000 0.000 0.283 335 V C -0.347 175.751 176.094 0.007 0.000 1.023 335 V CA -0.589 61.716 62.300 0.008 0.000 0.857 335 V CB 1.997 33.828 31.823 0.013 0.000 0.985 335 V HN 0.445 nan 8.190 nan 0.000 0.443 336 L N 5.114 126.331 121.223 -0.011 0.000 2.385 336 L HA 0.714 5.054 4.340 0.000 0.000 0.273 336 L C -0.597 176.256 176.870 -0.028 0.000 0.990 336 L CA 0.086 54.910 54.840 -0.027 0.000 0.821 336 L CB 2.308 44.332 42.059 -0.059 0.000 1.279 336 L HN 0.658 nan 8.230 nan 0.000 0.412 337 T N 4.748 119.288 114.554 -0.022 0.000 2.807 337 T HA 0.636 4.986 4.350 0.000 0.000 0.279 337 T C -0.231 174.447 174.700 -0.038 0.000 0.993 337 T CA -0.412 61.677 62.100 -0.019 0.000 0.970 337 T CB 1.899 70.770 68.868 0.004 0.000 0.950 337 T HN 0.551 nan 8.240 nan 0.000 0.441 338 V N -0.075 119.818 119.914 -0.036 0.000 3.001 338 V HA 1.004 5.124 4.120 0.000 0.000 0.314 338 V C -0.298 175.783 176.094 -0.022 0.000 1.099 338 V CA -1.593 60.683 62.300 -0.040 0.000 0.989 338 V CB 1.544 33.340 31.823 -0.045 0.000 1.040 338 V HN 1.013 nan 8.190 nan 0.000 0.434 339 A N 2.876 125.685 122.820 -0.017 0.000 2.276 339 A HA 0.625 4.945 4.320 0.000 0.000 0.300 339 A C 0.242 177.821 177.584 -0.009 0.000 1.235 339 A CA -0.637 51.396 52.037 -0.007 0.000 0.867 339 A CB 0.181 19.182 19.000 0.002 0.000 1.137 339 A HN 0.769 nan 8.150 nan 0.000 0.527 340 K N 1.670 122.057 120.400 -0.022 0.000 2.401 340 K HA 0.087 4.407 4.320 0.000 0.000 0.278 340 K C -0.274 176.277 176.600 -0.082 0.000 1.018 340 K CA -0.308 55.955 56.287 -0.041 0.000 0.981 340 K CB 0.778 33.253 32.500 -0.042 0.000 0.933 340 K HN 0.616 nan 8.250 nan 0.000 0.477 341 L N 3.662 124.826 121.223 -0.099 0.000 2.433 341 L HA 0.018 4.358 4.340 0.000 0.000 0.275 341 L C 0.076 176.698 176.870 -0.412 0.000 1.128 341 L CA 0.843 55.562 54.840 -0.202 0.000 0.875 341 L CB 0.023 41.995 42.059 -0.146 0.000 1.171 341 L HN 0.495 nan 8.230 nan 0.000 0.463 342 E N 3.446 123.319 120.200 -0.544 0.000 2.222 342 E HA 0.413 4.763 4.350 0.000 0.000 0.267 342 E C -1.248 174.732 176.600 -1.034 0.000 0.963 342 E CA -0.801 55.168 56.400 -0.717 0.000 0.837 342 E CB 1.199 30.490 29.700 -0.681 0.000 1.183 342 E HN 0.606 nan 8.360 nan 0.000 0.403 343 H N 0.538 119.400 119.070 -0.345 0.000 2.860 343 H HA 0.401 4.958 4.556 0.000 0.000 0.312 343 H C -1.027 174.218 175.328 -0.138 0.000 0.995 343 H CA -0.369 55.535 56.048 -0.241 0.000 1.311 343 H CB 0.681 30.354 29.762 -0.148 0.000 1.478 343 H HN 0.374 nan 8.280 nan 0.000 0.508 344 H N 0.294 119.223 119.070 -0.235 0.000 2.961 344 H HA 0.175 4.731 4.556 0.000 0.000 0.371 344 H C -0.199 174.829 175.328 -0.500 0.000 1.190 344 H CA -0.778 55.073 56.048 -0.329 0.000 1.138 344 H CB 1.970 31.487 29.762 -0.409 0.000 1.816 344 H HN 0.755 nan 8.280 nan 0.000 0.551 345 H N -0.835 118.173 119.070 -0.104 0.000 2.654 345 H HA -0.012 4.545 4.556 0.000 0.000 0.264 345 H C 0.415 175.649 175.328 -0.156 0.000 0.954 345 H CA -0.055 55.922 56.048 -0.118 0.000 1.199 345 H CB 0.221 29.960 29.762 -0.037 0.000 1.446 345 H HN 0.596 nan 8.280 nan 0.000 0.516 346 H N 0.000 119.142 119.070 0.119 0.000 2.539 346 H HA 0.000 4.556 4.556 0.000 0.000 0.296 346 H CA 0.000 56.082 56.048 0.057 0.000 1.023 346 H CB 0.000 29.760 29.762 -0.003 0.000 1.292 346 H HN 0.000 nan 8.280 nan 0.000 0.496