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_C DATA FIRST_RESID 252 DATA SEQUENCE IITVTLNXEK YNFLGISIVG QSNXXXXXGI YIGSIXKGGA VAADGRIEPG DATA SEQUENCE DXLLQVNDIN FENXSNDDAV RVLRDIVHKP GPIVLTVAK 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 0.000 176.122 176.117 0.008 0.000 1.063 252 I CA 0.000 61.306 61.300 0.009 0.000 1.566 252 I CB 0.000 38.006 38.000 0.010 0.000 1.214 253 I N 1.890 122.464 120.570 0.006 0.000 2.646 253 I HA 0.786 4.956 4.170 0.000 0.000 0.299 253 I C -0.922 175.198 176.117 0.005 0.000 1.036 253 I CA -0.330 60.972 61.300 0.005 0.000 1.074 253 I CB 2.529 40.530 38.000 0.002 0.000 1.258 253 I HN 0.368 nan 8.210 nan 0.000 0.430 254 T N 5.414 119.972 114.554 0.006 0.000 2.812 254 T HA 0.589 4.940 4.350 0.000 0.000 0.282 254 T C -0.548 174.156 174.700 0.007 0.000 0.990 254 T CA -0.518 61.587 62.100 0.009 0.000 0.960 254 T CB 1.553 70.428 68.868 0.012 0.000 0.948 254 T HN 0.676 nan 8.240 nan 0.000 0.438 255 V N 1.180 121.098 119.914 0.006 0.000 2.709 255 V HA 0.766 4.886 4.120 0.000 0.000 0.308 255 V C -0.241 175.858 176.094 0.009 0.000 1.062 255 V CA -0.738 61.564 62.300 0.004 0.000 0.901 255 V CB 1.948 33.769 31.823 -0.004 0.000 1.003 255 V HN 0.737 nan 8.190 nan 0.000 0.425 256 T N 6.671 121.231 114.554 0.011 0.000 2.728 256 T HA 0.584 4.935 4.350 0.000 0.000 0.296 256 T C 0.019 174.730 174.700 0.018 0.000 0.940 256 T CA -0.078 62.032 62.100 0.016 0.000 1.013 256 T CB 0.435 69.313 68.868 0.016 0.000 0.912 256 T HN 0.626 nan 8.240 nan 0.000 0.484 257 L N 3.652 124.888 121.223 0.021 0.000 2.418 257 L HA 0.431 4.771 4.340 0.000 0.000 0.265 257 L C 1.000 177.904 176.870 0.056 0.000 1.143 257 L CA -0.858 53.997 54.840 0.026 0.000 0.809 257 L CB 0.504 42.573 42.059 0.017 0.000 1.124 257 L HN 0.513 nan 8.230 nan 0.000 0.456 261 K N -0.162 120.108 120.400 -0.216 0.000 2.167 261 K HA 0.213 4.533 4.320 0.000 0.000 0.203 261 K C 1.930 178.149 176.600 -0.635 0.000 1.052 261 K CA 1.772 57.764 56.287 -0.492 0.000 0.956 261 K CB -0.528 31.521 32.500 -0.752 0.000 0.735 261 K HN 0.584 nan 8.250 nan 0.000 0.451 262 Y N -0.334 119.899 120.300 -0.113 0.000 2.444 262 Y HA 0.143 4.693 4.550 0.001 0.000 0.252 262 Y C 1.342 177.057 175.900 -0.308 0.000 1.091 262 Y CA -0.233 57.736 58.100 -0.218 0.000 1.276 262 Y CB 0.883 39.208 38.460 -0.226 0.000 1.170 262 Y HN 0.351 nan 8.280 nan 0.000 0.517 263 N N -0.514 118.169 118.700 -0.028 0.000 1.771 263 N HA -0.259 4.481 4.740 0.000 0.000 0.215 263 N C -0.140 175.442 175.510 0.120 0.000 0.901 263 N CA 2.259 55.328 53.050 0.032 0.000 4.070 263 N CB -1.748 36.787 38.487 0.080 0.000 0.698 263 N HN 0.448 nan 8.380 nan 0.000 0.274 264 F N -0.758 119.251 119.950 0.098 0.000 2.593 264 F HA 0.700 5.227 4.527 -0.000 0.000 0.320 264 F C 1.345 177.179 175.800 0.057 0.000 1.060 264 F CA -1.171 56.871 58.000 0.071 0.000 0.940 264 F CB 0.623 39.656 39.000 0.055 0.000 1.268 264 F HN -0.151 nan 8.300 nan 0.000 0.475 265 L N 1.644 123.030 121.223 0.270 0.000 2.095 265 L HA 0.243 4.583 4.340 0.000 0.000 0.204 265 L C 1.391 178.352 176.870 0.152 0.000 1.080 265 L CA 0.884 55.802 54.840 0.131 0.000 0.759 265 L CB -0.706 41.413 42.059 0.101 0.000 0.914 265 L HN 1.174 nan 8.230 nan 0.000 0.439 266 G N 1.795 110.776 108.800 0.300 0.000 2.353 266 G HA2 -0.247 3.713 3.960 0.000 0.000 0.294 266 G HA3 -0.247 3.713 3.960 0.000 0.000 0.294 266 G C -0.180 174.782 174.900 0.105 0.000 1.077 266 G CA 0.515 45.770 45.100 0.259 0.000 1.098 266 G HN 0.466 nan 8.290 nan 0.000 0.511 267 I N -2.459 118.153 120.570 0.069 0.000 2.969 267 I HA 0.920 5.090 4.170 0.000 0.000 0.307 267 I C 0.051 176.178 176.117 0.017 0.000 1.149 267 I CA -0.919 60.397 61.300 0.027 0.000 1.008 267 I CB 2.455 40.456 38.000 0.001 0.000 1.232 267 I HN 0.423 nan 8.210 nan 0.000 0.435 268 S N 4.502 120.206 115.700 0.007 0.000 2.501 268 S HA 0.835 5.305 4.470 0.000 0.000 0.301 268 S C -0.469 174.129 174.600 -0.003 0.000 1.096 268 S CA -0.704 57.498 58.200 0.004 0.000 1.063 268 S CB 1.658 64.862 63.200 0.007 0.000 1.042 268 S HN 0.778 nan 8.310 nan 0.000 0.494 269 I N 0.397 120.963 120.570 -0.006 0.000 2.530 269 I HA 0.877 5.047 4.170 0.000 0.000 0.297 269 I C -0.589 175.539 176.117 0.018 0.000 1.011 269 I CA -1.392 59.901 61.300 -0.013 0.000 1.107 269 I CB 1.963 39.924 38.000 -0.065 0.000 1.285 269 I HN 0.609 nan 8.210 nan 0.000 0.436 270 V N 1.885 121.829 119.914 0.051 0.000 2.864 270 V HA 1.089 5.209 4.120 0.000 0.000 0.314 270 V C 0.249 176.413 176.094 0.118 0.000 1.073 270 V CA 0.047 62.392 62.300 0.075 0.000 0.956 270 V CB 0.673 32.542 31.823 0.076 0.000 1.023 270 V HN 1.676 nan 8.190 nan 0.000 0.435 271 G N 2.035 110.896 108.800 0.102 0.000 2.661 271 G HA2 0.501 4.461 3.960 0.000 0.000 0.685 271 G HA3 0.501 4.461 3.960 0.000 0.000 0.685 271 G C -0.777 174.160 174.900 0.061 0.000 1.298 271 G CA 0.236 45.405 45.100 0.115 0.000 0.855 271 G HN 2.337 nan 8.290 nan 0.000 0.560 272 Q N -2.139 117.694 119.800 0.055 0.000 2.565 272 Q HA 0.903 5.243 4.340 0.000 0.000 0.294 272 Q C -0.513 175.505 176.000 0.030 0.000 1.005 272 Q CA -0.391 55.436 55.803 0.041 0.000 0.771 272 Q CB 1.753 30.515 28.738 0.040 0.000 1.486 272 Q HN 1.962 nan 8.270 nan 0.000 0.422 273 S N 0.600 116.317 115.700 0.029 0.000 2.532 273 S HA 0.856 5.326 4.470 0.000 0.000 0.299 273 S C 0.304 174.916 174.600 0.021 0.000 1.105 273 S CA 0.457 58.669 58.200 0.021 0.000 1.018 273 S CB 0.704 63.917 63.200 0.023 0.000 1.021 273 S HN 1.787 nan 8.310 nan 0.000 0.483 281 I N 1.740 122.003 120.570 -0.510 0.000 2.354 281 I HA 0.563 4.733 4.170 0.000 0.000 0.292 281 I C -0.905 174.841 176.117 -0.619 0.000 0.989 281 I CA -1.130 59.935 61.300 -0.391 0.000 1.188 281 I CB 1.367 39.254 38.000 -0.189 0.000 1.342 281 I HN -0.005 nan 8.210 nan 0.000 0.457 282 Y N 5.431 125.692 120.300 -0.064 0.000 2.485 282 Y HA 0.453 5.004 4.550 0.000 0.000 0.345 282 Y C 0.072 175.927 175.900 -0.075 0.000 0.998 282 Y CA -1.272 56.790 58.100 -0.063 0.000 1.059 282 Y CB 1.513 39.950 38.460 -0.038 0.000 1.234 282 Y HN 0.231 nan 8.280 nan 0.000 0.461 283 I N 2.586 123.199 120.570 0.073 0.000 2.578 283 I HA -0.005 4.166 4.170 0.000 0.000 0.286 283 I C 1.235 177.382 176.117 0.050 0.000 1.126 283 I CA 0.491 61.804 61.300 0.023 0.000 1.380 283 I CB -0.061 37.941 38.000 0.002 0.000 1.408 283 I HN 1.028 nan 8.210 nan 0.000 0.532 284 G N 5.453 114.273 108.800 0.033 0.000 2.411 284 G HA2 0.029 3.989 3.960 0.000 0.000 0.213 284 G HA3 0.029 3.989 3.960 0.000 0.000 0.213 284 G C 0.486 175.391 174.900 0.009 0.000 1.166 284 G CA 0.712 45.826 45.100 0.024 0.000 0.802 284 G HN 0.653 nan 8.290 nan 0.000 0.533 285 S N -1.454 114.250 115.700 0.006 0.000 2.596 285 S HA 0.742 5.213 4.470 0.000 0.000 0.270 285 S C -1.060 173.542 174.600 0.004 0.000 1.155 285 S CA -0.919 57.283 58.200 0.003 0.000 0.827 285 S CB 2.013 65.216 63.200 0.004 0.000 1.130 285 S HN 0.074 nan 8.310 nan 0.000 0.467 289 G N 0.720 109.545 108.800 0.042 0.000 2.194 289 G HA2 -0.204 3.756 3.960 0.000 0.000 0.236 289 G HA3 -0.204 3.756 3.960 0.000 0.000 0.236 289 G C 0.326 175.164 174.900 -0.102 0.000 0.987 289 G CA -0.064 45.073 45.100 0.062 0.000 0.635 289 G HN 0.867 nan 8.290 nan 0.000 0.520 290 G N -1.073 107.651 108.800 -0.126 0.000 2.511 290 G HA2 0.732 4.692 3.960 0.000 0.000 0.316 290 G HA3 0.732 4.692 3.960 0.000 0.000 0.316 290 G C 1.194 175.846 174.900 -0.413 0.000 1.210 290 G CA 0.750 45.644 45.100 -0.344 0.000 0.969 290 G HN 1.174 nan 8.290 nan 0.000 0.492 291 A N -0.837 121.778 122.820 -0.342 0.000 1.933 291 A HA 0.030 4.350 4.320 0.000 0.000 0.218 291 A C 2.441 179.836 177.584 -0.315 0.000 1.175 291 A CA 1.911 53.732 52.037 -0.360 0.000 0.628 291 A CB -0.544 18.407 19.000 -0.081 0.000 0.814 291 A HN 0.516 nan 8.150 nan 0.000 0.444 292 V N -0.155 119.652 119.914 -0.179 0.000 2.358 292 V HA -0.208 3.912 4.120 0.000 0.000 0.246 292 V C 3.046 179.047 176.094 -0.153 0.000 1.047 292 V CA 1.720 63.943 62.300 -0.128 0.000 1.035 292 V CB -1.293 30.492 31.823 -0.064 0.000 0.658 292 V HN 0.599 nan 8.190 nan 0.000 0.452 293 A N 0.325 123.044 122.820 -0.167 0.000 1.917 293 A HA -0.210 4.110 4.320 0.000 0.000 0.219 293 A C 2.392 179.851 177.584 -0.209 0.000 1.182 293 A CA 2.340 54.285 52.037 -0.152 0.000 0.633 293 A CB -0.794 18.131 19.000 -0.125 0.000 0.819 293 A HN 0.603 nan 8.150 nan 0.000 0.448 294 A N -1.082 121.509 122.820 -0.382 0.000 2.015 294 A HA -0.055 4.265 4.320 0.000 0.000 0.219 294 A C 1.221 178.672 177.584 -0.221 0.000 1.163 294 A CA 1.209 52.995 52.037 -0.419 0.000 0.646 294 A CB -0.210 18.166 19.000 -1.040 0.000 0.806 294 A HN 0.432 nan 8.150 nan 0.000 0.448 295 D N 0.212 120.501 120.400 -0.185 0.000 2.494 295 D HA 0.303 4.943 4.640 0.000 0.000 0.217 295 D C 1.322 177.581 176.300 -0.070 0.000 1.153 295 D CA 0.407 54.350 54.000 -0.095 0.000 0.954 295 D CB 0.554 41.308 40.800 -0.076 0.000 1.034 295 D HN 0.167 nan 8.370 nan 0.000 0.518 296 G N 3.174 111.941 108.800 -0.054 0.000 2.591 296 G HA2 -0.285 3.676 3.960 0.000 0.000 0.218 296 G HA3 -0.285 3.676 3.960 0.000 0.000 0.218 296 G C 1.544 176.426 174.900 -0.029 0.000 1.113 296 G CA 0.314 45.391 45.100 -0.039 0.000 0.740 296 G HN 0.469 nan 8.290 nan 0.000 0.569 297 R N -0.763 119.721 120.500 -0.027 0.000 2.189 297 R HA 0.168 4.508 4.340 0.000 0.000 0.218 297 R C 0.533 176.822 176.300 -0.019 0.000 1.074 297 R CA 0.225 56.313 56.100 -0.019 0.000 0.991 297 R CB 0.027 30.318 30.300 -0.015 0.000 0.883 297 R HN 0.348 nan 8.270 nan 0.000 0.457 298 I N 1.657 122.211 120.570 -0.027 0.000 2.437 298 I HA 0.123 4.294 4.170 0.000 0.000 0.298 298 I C 0.096 176.200 176.117 -0.022 0.000 0.984 298 I CA -0.528 60.757 61.300 -0.024 0.000 1.214 298 I CB 1.478 39.460 38.000 -0.031 0.000 1.365 298 I HN 0.115 nan 8.210 nan 0.000 0.469 299 E N 6.009 126.201 120.200 -0.013 0.000 2.393 299 E HA 0.551 4.902 4.350 0.000 0.000 0.273 299 E C -2.908 173.691 176.600 -0.002 0.000 0.918 299 E CA -2.486 53.908 56.400 -0.010 0.000 0.773 299 E CB 1.783 31.478 29.700 -0.009 0.000 1.275 299 E HN 0.113 nan 8.360 nan 0.000 0.451 300 P HA 0.049 nan 4.420 nan 0.000 0.265 300 P C 0.660 177.964 177.300 0.007 0.000 1.187 300 P CA 1.892 64.994 63.100 0.003 0.000 0.766 300 P CB 0.501 32.198 31.700 -0.005 0.000 0.820 301 G N 1.439 110.254 108.800 0.024 0.000 2.284 301 G HA2 -0.206 3.755 3.960 0.000 0.000 0.230 301 G HA3 -0.206 3.755 3.960 0.000 0.000 0.230 301 G C 0.296 175.263 174.900 0.112 0.000 1.021 301 G CA -0.045 45.067 45.100 0.020 0.000 0.619 301 G HN 0.505 nan 8.290 nan 0.000 0.510 305 L N 1.559 122.757 121.223 -0.042 0.000 2.269 305 L HA 0.378 4.719 4.340 0.000 0.000 0.200 305 L C 0.239 177.245 176.870 0.226 0.000 1.069 305 L CA 0.353 55.233 54.840 0.067 0.000 0.804 305 L CB 0.336 42.415 42.059 0.033 0.000 0.987 305 L HN 0.752 nan 8.230 nan 0.000 0.468 306 Q N -0.695 119.252 119.800 0.246 0.000 2.391 306 Q HA 0.471 4.811 4.340 0.000 0.000 0.279 306 Q C -1.804 174.385 176.000 0.316 0.000 1.028 306 Q CA -0.215 55.758 55.803 0.285 0.000 0.836 306 Q CB 3.022 31.831 28.738 0.119 0.000 1.414 306 Q HN -0.165 nan 8.270 nan 0.000 0.397 307 V N 4.904 125.032 119.914 0.356 0.000 2.483 307 V HA 0.558 4.678 4.120 0.000 0.000 0.297 307 V C -0.446 175.712 176.094 0.107 0.000 1.027 307 V CA -0.000 62.447 62.300 0.245 0.000 0.855 307 V CB 1.305 33.345 31.823 0.361 0.000 0.995 307 V HN 1.044 nan 8.190 nan 0.000 0.424 308 N N 4.418 123.161 118.700 0.071 0.000 1.276 308 N HA -0.278 4.463 4.740 0.000 0.000 0.137 308 N C 0.857 176.377 175.510 0.018 0.000 0.642 308 N CA 2.173 55.244 53.050 0.036 0.000 0.986 308 N CB -0.778 37.725 38.487 0.027 0.000 1.277 308 N HN 0.981 nan 8.380 nan 0.000 0.495 309 D N 0.901 121.299 120.400 -0.004 0.000 2.339 309 D HA 0.098 4.738 4.640 0.000 0.000 0.217 309 D C 0.277 176.546 176.300 -0.053 0.000 1.050 309 D CA 0.224 54.211 54.000 -0.021 0.000 0.856 309 D CB -0.156 40.630 40.800 -0.022 0.000 0.922 309 D HN 0.528 nan 8.370 nan 0.000 0.518 310 I N 1.400 121.921 120.570 -0.082 0.000 2.312 310 I HA 0.132 4.303 4.170 0.000 0.000 0.290 310 I C 0.014 175.986 176.117 -0.243 0.000 1.008 310 I CA -0.822 60.360 61.300 -0.198 0.000 1.226 310 I CB 1.274 39.097 38.000 -0.294 0.000 1.371 310 I HN -0.208 nan 8.210 nan 0.000 0.468 311 N N 4.916 123.496 118.700 -0.200 0.000 2.514 311 N HA 0.241 4.981 4.740 0.000 0.000 0.277 311 N C -0.526 174.840 175.510 -0.239 0.000 1.126 311 N CA -0.042 52.936 53.050 -0.120 0.000 0.978 311 N CB 0.524 38.981 38.487 -0.050 0.000 1.106 311 N HN 0.339 nan 8.380 nan 0.000 0.461 312 F N 1.470 121.400 119.950 -0.034 0.000 2.954 312 F HA 0.269 4.796 4.527 0.000 0.000 0.300 312 F C 0.471 176.242 175.800 -0.050 0.000 1.206 312 F CA -0.260 57.715 58.000 -0.043 0.000 1.345 312 F CB -0.129 38.837 39.000 -0.056 0.000 1.206 312 F HN 0.395 nan 8.300 nan 0.000 0.537 313 E N -0.715 119.510 120.200 0.042 0.000 2.222 313 E HA 0.294 4.644 4.350 0.000 0.000 0.267 313 E C 0.367 176.968 176.600 0.002 0.000 0.963 313 E CA -0.726 55.686 56.400 0.021 0.000 0.837 313 E CB 1.375 31.079 29.700 0.005 0.000 1.183 313 E HN 0.173 nan 8.360 nan 0.000 0.403 317 N N 0.744 119.473 118.700 0.049 0.000 2.104 317 N HA -0.172 4.568 4.740 0.000 0.000 0.190 317 N C 0.724 176.268 175.510 0.055 0.000 1.024 317 N CA 2.178 55.259 53.050 0.053 0.000 0.853 317 N CB -0.574 37.937 38.487 0.040 0.000 1.008 317 N HN 0.635 nan 8.380 nan 0.000 0.424 318 D N 1.063 121.488 120.400 0.042 0.000 2.104 318 D HA -0.149 4.491 4.640 0.000 0.000 0.194 318 D C 1.340 177.668 176.300 0.046 0.000 0.994 318 D CA 0.986 55.008 54.000 0.037 0.000 0.830 318 D CB -0.503 40.312 40.800 0.025 0.000 0.959 318 D HN 0.324 nan 8.370 nan 0.000 0.452 319 D N 0.564 120.991 120.400 0.045 0.000 2.123 319 D HA -0.133 4.507 4.640 0.000 0.000 0.196 319 D C 2.003 178.350 176.300 0.077 0.000 0.992 319 D CA 1.357 55.382 54.000 0.041 0.000 0.833 319 D CB -0.252 40.561 40.800 0.022 0.000 0.954 319 D HN 0.160 nan 8.370 nan 0.000 0.455 320 A N 0.614 123.519 122.820 0.142 0.000 1.898 320 A HA -0.105 4.215 4.320 0.000 0.000 0.216 320 A C 2.581 180.308 177.584 0.239 0.000 1.181 320 A CA 1.122 53.345 52.037 0.311 0.000 0.620 320 A CB -0.737 18.468 19.000 0.341 0.000 0.819 320 A HN 0.132 nan 8.150 nan 0.000 0.442 321 V N 0.134 120.124 119.914 0.127 0.000 2.282 321 V HA -0.329 3.791 4.120 0.000 0.000 0.249 321 V C 2.635 178.779 176.094 0.084 0.000 1.057 321 V CA 2.420 64.772 62.300 0.087 0.000 1.032 321 V CB -0.880 30.973 31.823 0.051 0.000 0.645 321 V HN 0.530 nan 8.190 nan 0.000 0.447 322 R N -0.551 119.990 120.500 0.068 0.000 2.096 322 R HA -0.161 4.179 4.340 0.000 0.000 0.240 322 R C 2.271 178.607 176.300 0.061 0.000 1.139 322 R CA 1.753 57.883 56.100 0.050 0.000 0.952 322 R CB -0.628 29.691 30.300 0.032 0.000 0.854 322 R HN 0.413 nan 8.270 nan 0.000 0.436 323 V N 1.320 121.277 119.914 0.072 0.000 2.343 323 V HA -0.237 3.884 4.120 0.000 0.000 0.247 323 V C 2.273 178.432 176.094 0.109 0.000 1.051 323 V CA 1.675 64.005 62.300 0.051 0.000 1.036 323 V CB -0.352 31.455 31.823 -0.026 0.000 0.654 323 V HN 0.300 nan 8.190 nan 0.000 0.451 324 L N -0.145 121.182 121.223 0.175 0.000 2.093 324 L HA -0.189 4.151 4.340 0.000 0.000 0.208 324 L C 3.077 180.018 176.870 0.117 0.000 1.085 324 L CA 1.913 56.854 54.840 0.168 0.000 0.755 324 L CB -0.794 41.358 42.059 0.156 0.000 0.904 324 L HN 0.390 nan 8.230 nan 0.000 0.435 325 R N -0.233 120.324 120.500 0.095 0.000 2.092 325 R HA -0.179 4.161 4.340 0.000 0.000 0.231 325 R C 1.823 178.181 176.300 0.098 0.000 1.119 325 R CA 1.855 58.004 56.100 0.082 0.000 0.970 325 R CB -1.448 28.883 30.300 0.051 0.000 0.864 325 R HN 0.386 nan 8.270 nan 0.000 0.440 326 D N 0.018 120.471 120.400 0.087 0.000 2.117 326 D HA -0.103 4.537 4.640 0.000 0.000 0.197 326 D C 1.867 178.229 176.300 0.103 0.000 0.987 326 D CA 1.625 55.683 54.000 0.097 0.000 0.829 326 D CB -0.018 40.819 40.800 0.062 0.000 0.961 326 D HN 0.328 nan 8.370 nan 0.000 0.460 327 I N 0.576 121.200 120.570 0.089 0.000 2.226 327 I HA -0.196 3.974 4.170 0.000 0.000 0.245 327 I C 2.337 178.505 176.117 0.085 0.000 1.100 327 I CA 0.788 62.134 61.300 0.077 0.000 1.374 327 I CB -0.180 37.870 38.000 0.083 0.000 1.057 327 I HN -0.175 nan 8.210 nan 0.000 0.413 328 V N 0.358 120.340 119.914 0.112 0.000 2.626 328 V HA -0.292 3.828 4.120 0.000 0.000 0.252 328 V C 2.486 178.668 176.094 0.146 0.000 1.067 328 V CA 2.212 64.585 62.300 0.122 0.000 1.081 328 V CB -0.796 31.111 31.823 0.139 0.000 0.686 328 V HN 0.606 nan 8.190 nan 0.000 0.468 329 H N 0.728 119.829 119.070 0.051 0.000 2.384 329 H HA 0.132 4.689 4.556 0.000 0.000 0.300 329 H C 1.309 176.657 175.328 0.034 0.000 1.057 329 H CA 0.857 56.931 56.048 0.043 0.000 1.370 329 H CB 0.061 29.844 29.762 0.036 0.000 1.417 329 H HN 0.476 nan 8.280 nan 0.000 0.527 330 K N 2.925 123.260 120.400 -0.109 0.000 2.527 330 K HA 0.098 4.419 4.320 0.000 0.000 0.278 330 K C -2.336 174.195 176.600 -0.116 0.000 0.981 330 K CA -0.619 55.583 56.287 -0.142 0.000 1.009 330 K CB -1.043 31.433 32.500 -0.040 0.000 0.895 330 K HN 0.419 nan 8.250 nan 0.000 0.493 331 P HA 0.524 nan 4.420 nan 0.000 0.272 331 P C 0.428 177.707 177.300 -0.036 0.000 1.223 331 P CA 0.810 63.868 63.100 -0.069 0.000 0.784 331 P CB 0.844 32.506 31.700 -0.063 0.000 0.923 332 G N 1.564 110.352 108.800 -0.020 0.000 2.459 332 G HA2 0.063 4.023 3.960 0.000 0.000 0.685 332 G HA3 0.063 4.023 3.960 0.000 0.000 0.685 332 G C -3.041 171.861 174.900 0.003 0.000 1.303 332 G CA -0.856 44.239 45.100 -0.008 0.000 0.907 332 G HN 0.634 nan 8.290 nan 0.000 0.632 333 P HA 0.613 nan 4.420 nan 0.000 0.272 333 P C -0.303 177.011 177.300 0.023 0.000 1.240 333 P CA -0.265 62.845 63.100 0.015 0.000 0.791 333 P CB 0.788 32.496 31.700 0.013 0.000 0.978 334 I N 0.406 120.994 120.570 0.030 0.000 2.468 334 I HA 0.250 4.420 4.170 0.000 0.000 0.285 334 I C -0.610 175.528 176.117 0.035 0.000 1.039 334 I CA -1.008 60.315 61.300 0.038 0.000 1.074 334 I CB 2.191 40.219 38.000 0.047 0.000 1.228 334 I HN -0.032 nan 8.210 nan 0.000 0.436 335 V N 7.234 127.170 119.914 0.038 0.000 2.409 335 V HA 0.468 4.588 4.120 0.000 0.000 0.291 335 V C -0.074 176.046 176.094 0.043 0.000 1.020 335 V CA -0.477 61.843 62.300 0.033 0.000 0.848 335 V CB 2.127 33.967 31.823 0.028 0.000 0.990 335 V HN 0.505 nan 8.190 nan 0.000 0.430 336 L N 3.946 125.188 121.223 0.032 0.000 2.317 336 L HA 0.612 4.952 4.340 0.000 0.000 0.281 336 L C 0.052 176.935 176.870 0.022 0.000 1.024 336 L CA -0.238 54.621 54.840 0.032 0.000 0.810 336 L CB 2.280 44.342 42.059 0.005 0.000 1.240 336 L HN 0.581 nan 8.230 nan 0.000 0.427 337 T N 2.885 117.458 114.554 0.032 0.000 2.758 337 T HA 0.511 4.861 4.350 0.000 0.000 0.285 337 T C -0.280 174.421 174.700 0.001 0.000 0.981 337 T CA -0.475 61.637 62.100 0.021 0.000 0.965 337 T CB 1.590 70.478 68.868 0.034 0.000 0.927 337 T HN 0.398 nan 8.240 nan 0.000 0.448 338 V N 0.375 120.285 119.914 -0.008 0.000 2.914 338 V HA 0.997 5.117 4.120 0.000 0.000 0.314 338 V C -0.294 175.798 176.094 -0.003 0.000 1.084 338 V CA -1.558 60.730 62.300 -0.019 0.000 0.963 338 V CB 1.584 33.393 31.823 -0.024 0.000 1.025 338 V HN 0.960 nan 8.190 nan 0.000 0.432 339 A N 2.759 125.579 122.820 -0.001 0.000 2.252 339 A HA 0.672 4.992 4.320 0.000 0.000 0.309 339 A C 0.276 177.879 177.584 0.031 0.000 1.285 339 A CA -0.490 51.557 52.037 0.017 0.000 0.900 339 A CB 0.465 19.478 19.000 0.022 0.000 1.157 339 A HN 0.850 nan 8.150 nan 0.000 0.536 340 K N 0.000 120.415 120.400 0.024 0.000 2.780 340 K HA 0.000 4.320 4.320 0.000 0.000 0.191 340 K CA 0.000 56.301 56.287 0.024 0.000 0.838 340 K CB 0.000 32.508 32.500 0.013 0.000 1.064 340 K HN 0.000 nan 8.250 nan 0.000 0.543