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 1mtn_1_H DATA FIRST_RESID 301 DATA SEQUENCE RPDFcLEPPY TGPcKARIIR YFYNAKAGLc QTFVYGGcRA KRNNFKSAED DATA SEQUENCE cMRTcGGA 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 301 R HA 0.000 nan 4.340 nan 0.000 0.208 301 R C 0.000 176.136 176.300 -0.273 0.000 0.893 301 R CA 0.000 55.962 56.100 -0.230 0.000 0.921 301 R CB 0.000 30.212 30.300 -0.147 0.000 0.687 302 P HA -0.061 nan 4.420 nan 0.000 0.267 302 P C 0.069 177.066 177.300 -0.504 0.000 1.195 302 P CA 0.536 63.357 63.100 -0.466 0.000 0.773 302 P CB 0.422 31.618 31.700 -0.839 0.000 0.837 303 D N 1.458 121.677 120.400 -0.302 0.000 2.178 303 D HA -0.180 4.461 4.640 0.000 0.000 0.202 303 D C 1.549 177.770 176.300 -0.132 0.000 0.974 303 D CA 1.131 55.029 54.000 -0.170 0.000 0.841 303 D CB -0.422 40.333 40.800 -0.074 0.000 0.953 303 D HN 0.432 nan 8.370 nan 0.000 0.478 304 F N 1.306 121.262 119.950 0.009 0.000 2.202 304 F HA -0.095 4.432 4.527 0.000 0.000 0.301 304 F C 2.220 178.055 175.800 0.059 0.000 1.082 304 F CA 0.194 58.206 58.000 0.020 0.000 1.313 304 F CB -1.570 37.431 39.000 0.003 0.000 1.024 304 F HN -0.008 nan 8.300 nan 0.000 0.495 305 c N 1.630 120.049 118.600 -0.302 0.000 2.421 305 c HA -0.048 4.522 4.570 0.000 0.000 0.296 305 c C 2.359 176.519 174.090 0.116 0.000 1.470 305 c CA 0.634 56.934 56.329 -0.049 0.000 1.779 305 c CB -2.053 40.262 42.510 -0.326 0.000 1.715 305 c HN 0.605 nan 8.230 nan 0.000 0.564 306 L N -0.546 120.725 121.223 0.081 0.000 2.693 306 L HA 0.217 4.557 4.340 0.000 0.000 0.235 306 L C 0.753 177.701 176.870 0.130 0.000 1.127 306 L CA 0.190 55.101 54.840 0.119 0.000 0.914 306 L CB -0.349 41.747 42.059 0.061 0.000 1.193 306 L HN 0.218 nan 8.230 nan 0.000 0.502 307 E N 1.926 122.213 120.200 0.145 0.000 2.319 307 E HA 0.311 4.661 4.350 0.000 0.000 0.268 307 E C -2.215 174.459 176.600 0.124 0.000 1.050 307 E CA -1.788 54.682 56.400 0.116 0.000 0.878 307 E CB 1.015 30.781 29.700 0.109 0.000 1.066 307 E HN -0.101 nan 8.360 nan 0.000 0.406 308 P HA 0.197 nan 4.420 nan 0.000 0.274 308 P C -2.449 174.755 177.300 -0.160 0.000 1.231 308 P CA -1.424 61.656 63.100 -0.034 0.000 0.790 308 P CB -0.498 31.182 31.700 -0.034 0.000 0.951 309 P HA 0.025 nan 4.420 nan 0.000 0.266 309 P C -1.155 175.943 177.300 -0.335 0.000 1.195 309 P CA 0.381 62.929 63.100 -0.919 0.000 0.768 309 P CB 0.075 30.561 31.700 -2.022 0.000 0.838 310 Y N 1.716 121.906 120.300 -0.184 0.000 2.345 310 Y HA 0.255 4.805 4.550 0.000 0.000 0.331 310 Y C 1.205 177.299 175.900 0.322 0.000 0.959 310 Y CA -0.099 58.041 58.100 0.066 0.000 1.204 310 Y CB 1.145 39.632 38.460 0.044 0.000 1.135 310 Y HN 0.291 nan 8.280 nan 0.000 0.477 311 T N 3.576 118.040 114.554 -0.150 0.000 2.732 311 T HA 0.344 4.694 4.350 0.000 0.000 0.261 311 T C 0.679 175.201 174.700 -0.297 0.000 1.040 311 T CA 1.407 63.472 62.100 -0.058 0.000 1.145 311 T CB -0.679 68.140 68.868 -0.081 0.000 0.866 311 T HN 1.127 nan 8.240 nan 0.000 0.427 312 G N 0.991 109.334 108.800 -0.761 0.000 2.483 312 G HA2 -0.005 3.955 3.960 0.000 0.000 0.521 312 G HA3 -0.005 3.955 3.960 0.000 0.000 0.521 312 G C -2.436 172.302 174.900 -0.270 0.000 1.278 312 G CA -0.252 44.518 45.100 -0.550 0.000 0.965 312 G HN 0.177 nan 8.290 nan 0.000 0.504 313 P HA 0.310 nan 4.420 nan 0.000 0.277 313 P C 0.675 177.924 177.300 -0.085 0.000 1.260 313 P CA 0.193 63.247 63.100 -0.077 0.000 0.878 313 P CB 0.438 32.131 31.700 -0.011 0.000 1.319 314 c N 1.882 120.413 118.600 -0.115 0.000 2.604 314 c HA 0.250 4.820 4.570 0.000 0.000 0.396 314 c C 1.643 175.639 174.090 -0.155 0.000 1.282 314 c CA -0.254 55.998 56.329 -0.129 0.000 2.292 314 c CB 0.375 42.796 42.510 -0.148 0.000 2.633 314 c HN 0.149 nan 8.230 nan 0.000 0.620 315 K N 1.245 121.570 120.400 -0.125 0.000 2.500 315 K HA 0.247 4.567 4.320 0.000 0.000 0.206 315 K C 0.546 177.072 176.600 -0.123 0.000 1.034 315 K CA 0.123 56.342 56.287 -0.114 0.000 1.179 315 K CB -0.226 32.226 32.500 -0.080 0.000 0.884 315 K HN 0.724 nan 8.250 nan 0.000 0.493 316 A N 1.076 123.797 122.820 -0.165 0.000 2.239 316 A HA 0.518 4.838 4.320 0.000 0.000 0.303 316 A C 0.003 177.486 177.584 -0.169 0.000 1.114 316 A CA -0.504 51.439 52.037 -0.157 0.000 0.871 316 A CB 0.732 19.627 19.000 -0.175 0.000 1.201 316 A HN 0.222 nan 8.150 nan 0.000 0.506 317 R N 0.311 120.729 120.500 -0.137 0.000 2.585 317 R HA 0.347 4.687 4.340 0.000 0.000 0.278 317 R C -1.649 174.581 176.300 -0.116 0.000 1.663 317 R CA -0.104 55.920 56.100 -0.126 0.000 1.592 317 R CB 0.411 30.658 30.300 -0.090 0.000 1.200 317 R HN 0.615 nan 8.270 nan 0.000 0.611 318 I N 2.399 122.885 120.570 -0.140 0.000 2.353 318 I HA 0.307 4.477 4.170 0.000 0.000 0.293 318 I C 0.445 176.495 176.117 -0.110 0.000 0.992 318 I CA -0.395 60.857 61.300 -0.081 0.000 1.268 318 I CB 1.536 39.525 38.000 -0.017 0.000 1.387 318 I HN 0.229 nan 8.210 nan 0.000 0.478 319 I N 6.810 127.327 120.570 -0.089 0.000 2.342 319 I HA 0.381 4.551 4.170 0.000 0.000 0.291 319 I C 0.168 176.209 176.117 -0.126 0.000 1.010 319 I CA -0.363 60.846 61.300 -0.150 0.000 1.308 319 I CB 0.262 38.191 38.000 -0.119 0.000 1.400 319 I HN 0.463 nan 8.210 nan 0.000 0.488 320 R N 4.750 125.106 120.500 -0.240 0.000 2.836 320 R HA 0.509 4.849 4.340 0.000 0.000 0.269 320 R C -1.411 174.976 176.300 0.144 0.000 1.010 320 R CA -1.074 55.017 56.100 -0.015 0.000 0.930 320 R CB 1.895 32.163 30.300 -0.055 0.000 1.218 320 R HN 0.307 nan 8.270 nan 0.000 0.473 321 Y N 0.706 121.280 120.300 0.456 0.000 2.488 321 Y HA 0.598 5.148 4.550 0.000 0.000 0.325 321 Y C 0.287 176.655 175.900 0.780 0.000 1.204 321 Y CA -0.629 57.794 58.100 0.538 0.000 1.229 321 Y CB 0.982 39.614 38.460 0.286 0.000 1.274 321 Y HN 0.498 nan 8.280 nan 0.000 0.493 322 F N -0.525 119.733 119.950 0.514 0.000 2.672 322 F HA 0.392 4.919 4.527 0.000 0.000 0.311 322 F C -1.979 173.969 175.800 0.246 0.000 1.113 322 F CA -1.979 56.243 58.000 0.370 0.000 0.996 322 F CB 0.330 39.322 39.000 -0.013 0.000 1.286 322 F HN 0.417 nan 8.300 nan 0.000 0.441 323 Y N 4.570 124.805 120.300 -0.107 0.000 2.496 323 Y HA 0.262 4.812 4.550 0.000 0.000 0.334 323 Y C -0.001 175.708 175.900 -0.320 0.000 1.080 323 Y CA 0.166 58.124 58.100 -0.237 0.000 1.355 323 Y CB 0.302 38.748 38.460 -0.024 0.000 1.193 323 Y HN 0.802 nan 8.280 nan 0.000 0.523 324 N N 5.107 123.157 118.700 -1.084 0.000 2.439 324 N HA 0.207 4.947 4.740 0.000 0.000 0.249 324 N C 0.201 175.334 175.510 -0.629 0.000 1.003 324 N CA 0.457 53.141 53.050 -0.609 0.000 0.942 324 N CB 1.596 39.816 38.487 -0.445 0.000 1.115 324 N HN 0.897 nan 8.380 nan 0.000 0.505 325 A N 4.368 127.092 122.820 -0.160 0.000 2.014 325 A HA -0.059 4.261 4.320 0.000 0.000 0.218 325 A C 1.840 179.423 177.584 -0.001 0.000 1.163 325 A CA 1.048 53.116 52.037 0.052 0.000 0.652 325 A CB -0.006 19.135 19.000 0.235 0.000 0.808 325 A HN 0.570 nan 8.150 nan 0.000 0.449 326 K N 0.441 120.826 120.400 -0.024 0.000 2.062 326 K HA 0.141 4.462 4.320 0.000 0.000 0.205 326 K C 2.181 178.752 176.600 -0.048 0.000 1.051 326 K CA 1.366 57.644 56.287 -0.015 0.000 0.941 326 K CB -0.985 31.513 32.500 -0.004 0.000 0.719 326 K HN 0.377 nan 8.250 nan 0.000 0.440 327 A N -0.342 122.418 122.820 -0.101 0.000 1.865 327 A HA 0.064 4.384 4.320 0.000 0.000 0.217 327 A C 1.734 179.231 177.584 -0.145 0.000 1.191 327 A CA 2.322 54.281 52.037 -0.130 0.000 0.623 327 A CB -0.809 18.070 19.000 -0.202 0.000 0.826 327 A HN 0.425 nan 8.150 nan 0.000 0.444 328 G N -2.842 105.819 108.800 -0.233 0.000 2.163 328 G HA2 0.059 4.019 3.960 0.000 0.000 0.213 328 G HA3 0.059 4.019 3.960 0.000 0.000 0.213 328 G C -0.121 174.645 174.900 -0.224 0.000 0.991 328 G CA 0.402 45.417 45.100 -0.141 0.000 0.653 328 G HN 1.606 nan 8.290 nan 0.000 0.518 329 L N -2.982 117.955 121.223 -0.477 0.000 2.720 329 L HA 0.854 5.194 4.340 0.000 0.000 0.261 329 L C 0.322 176.865 176.870 -0.545 0.000 1.046 329 L CA -2.143 52.469 54.840 -0.380 0.000 0.886 329 L CB -0.016 41.939 42.059 -0.174 0.000 1.493 329 L HN 0.150 nan 8.230 nan 0.000 0.407 330 c N 0.541 118.962 118.600 -0.299 0.000 2.604 330 c HA 0.705 5.275 4.570 0.000 0.000 0.396 330 c C 0.364 174.327 174.090 -0.213 0.000 1.282 330 c CA -0.186 55.975 56.329 -0.280 0.000 2.292 330 c CB 0.414 42.873 42.510 -0.085 0.000 2.633 330 c HN 0.727 nan 8.230 nan 0.000 0.620 331 Q N 0.012 119.623 119.800 -0.315 0.000 2.605 331 Q HA 0.552 4.892 4.340 0.000 0.000 0.296 331 Q C -0.498 175.598 176.000 0.160 0.000 1.056 331 Q CA -0.366 55.373 55.803 -0.106 0.000 0.778 331 Q CB 2.323 30.953 28.738 -0.180 0.000 1.497 331 Q HN 0.847 nan 8.270 nan 0.000 0.443 332 T N -1.584 113.072 114.554 0.170 0.000 2.945 332 T HA 0.821 5.171 4.350 0.000 0.000 0.286 332 T C -0.456 174.498 174.700 0.423 0.000 1.025 332 T CA -0.487 61.674 62.100 0.102 0.000 1.039 332 T CB 0.883 69.635 68.868 -0.192 0.000 1.068 332 T HN 0.495 nan 8.240 nan 0.000 0.497 333 F N -0.998 118.990 119.950 0.064 0.000 2.779 333 F HA 0.725 5.252 4.527 0.000 0.000 0.316 333 F C -2.090 173.716 175.800 0.010 0.000 1.164 333 F CA -1.827 56.188 58.000 0.025 0.000 0.924 333 F CB 0.571 39.521 39.000 -0.083 0.000 1.348 333 F HN 0.484 nan 8.300 nan 0.000 0.467 334 V N 2.761 122.503 119.914 -0.286 0.000 2.407 334 V HA 0.291 4.412 4.120 0.000 0.000 0.278 334 V C -1.225 174.589 176.094 -0.466 0.000 1.037 334 V CA -0.461 61.626 62.300 -0.356 0.000 0.900 334 V CB 0.840 32.581 31.823 -0.138 0.000 0.983 334 V HN 0.743 nan 8.190 nan 0.000 0.459 335 Y N 3.520 123.454 120.300 -0.611 0.000 2.341 335 Y HA 0.603 5.153 4.550 0.000 0.000 0.337 335 Y C 1.133 176.906 175.900 -0.211 0.000 1.014 335 Y CA -0.969 56.882 58.100 -0.414 0.000 1.111 335 Y CB 1.966 40.166 38.460 -0.433 0.000 1.194 335 Y HN 0.616 nan 8.280 nan 0.000 0.462 336 G N 2.295 110.762 108.800 -0.555 0.000 2.559 336 G HA2 0.236 4.196 3.960 0.000 0.000 0.216 336 G HA3 0.236 4.196 3.960 0.000 0.000 0.216 336 G C 1.087 175.562 174.900 -0.708 0.000 1.126 336 G CA 0.563 45.350 45.100 -0.522 0.000 0.778 336 G HN 1.663 nan 8.290 nan 0.000 0.543 337 G N -1.794 106.122 108.800 -1.473 0.000 2.259 337 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 337 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 337 G C 0.474 175.146 174.900 -0.380 0.000 1.001 337 G CA 0.476 45.034 45.100 -0.903 0.000 0.627 337 G HN 1.511 nan 8.290 nan 0.000 0.501 338 c N -1.446 116.994 118.600 -0.267 0.000 2.889 338 c HA 0.876 5.446 4.570 0.000 0.000 0.307 338 c C 0.792 175.030 174.090 0.248 0.000 1.251 338 c CA -0.295 56.072 56.329 0.063 0.000 1.593 338 c CB 1.552 44.067 42.510 0.009 0.000 2.104 338 c HN 1.107 nan 8.230 nan 0.000 0.476 339 R N 0.228 120.885 120.500 0.260 0.000 3.261 339 R HA -0.085 4.255 4.340 0.000 0.000 0.257 339 R C 0.354 176.892 176.300 0.396 0.000 1.014 339 R CA 0.831 57.099 56.100 0.280 0.000 0.681 339 R CB -1.966 28.515 30.300 0.301 0.000 1.155 339 R HN 1.333 nan 8.270 nan 0.000 0.424 340 A N 1.140 124.128 122.820 0.280 0.000 2.346 340 A HA 0.413 4.733 4.320 0.000 0.000 0.252 340 A C 0.691 178.290 177.584 0.025 0.000 1.089 340 A CA 0.108 52.219 52.037 0.123 0.000 0.797 340 A CB 0.551 19.434 19.000 -0.196 0.000 1.047 340 A HN 0.360 nan 8.150 nan 0.000 0.494 341 K N -0.799 119.586 120.400 -0.024 0.000 2.450 341 K HA 0.424 4.744 4.320 0.000 0.000 0.248 341 K C 0.910 177.370 176.600 -0.234 0.000 1.056 341 K CA -0.788 55.424 56.287 -0.125 0.000 0.974 341 K CB 0.732 33.173 32.500 -0.099 0.000 1.334 341 K HN 0.580 nan 8.250 nan 0.000 0.516 342 R N 0.468 120.783 120.500 -0.310 0.000 2.127 342 R HA 0.022 4.362 4.340 0.000 0.000 0.217 342 R C 0.669 176.676 176.300 -0.489 0.000 1.074 342 R CA 0.564 56.280 56.100 -0.641 0.000 0.991 342 R CB -0.087 29.465 30.300 -1.246 0.000 0.895 342 R HN 0.313 nan 8.270 nan 0.000 0.450 343 N N 1.897 120.578 118.700 -0.032 0.000 3.103 343 N HA -0.052 4.688 4.740 0.000 0.000 0.305 343 N C -1.401 174.187 175.510 0.130 0.000 1.232 343 N CA 0.275 53.480 53.050 0.258 0.000 1.190 343 N CB -0.374 38.331 38.487 0.362 0.000 1.461 343 N HN 0.104 nan 8.380 nan 0.000 0.538 344 N N 2.398 120.951 118.700 -0.244 0.000 2.812 344 N HA 0.113 4.853 4.740 0.000 0.000 0.262 344 N C -1.834 173.475 175.510 -0.335 0.000 1.241 344 N CA -0.253 52.776 53.050 -0.035 0.000 0.854 344 N CB -0.037 38.385 38.487 -0.109 0.000 1.506 344 N HN -0.090 nan 8.380 nan 0.000 0.576 345 F N 1.384 121.488 119.950 0.258 0.000 2.575 345 F HA 0.531 5.058 4.527 0.000 0.000 0.330 345 F C 1.723 177.678 175.800 0.258 0.000 1.056 345 F CA -0.907 57.212 58.000 0.198 0.000 0.964 345 F CB 1.380 40.479 39.000 0.165 0.000 1.258 345 F HN 0.204 nan 8.300 nan 0.000 0.484 346 K N -0.134 120.493 120.400 0.379 0.000 2.305 346 K HA 0.099 4.419 4.320 0.000 0.000 0.199 346 K C 0.200 176.975 176.600 0.292 0.000 1.047 346 K CA 0.593 57.052 56.287 0.286 0.000 0.976 346 K CB 0.268 32.871 32.500 0.171 0.000 0.765 346 K HN 0.568 nan 8.250 nan 0.000 0.474 347 S N -1.964 113.823 115.700 0.146 0.000 2.607 347 S HA 0.565 5.035 4.470 0.000 0.000 0.273 347 S C 0.336 174.509 174.600 -0.712 0.000 1.148 347 S CA -0.463 57.589 58.200 -0.246 0.000 0.833 347 S CB 1.757 64.891 63.200 -0.109 0.000 1.130 347 S HN -0.009 nan 8.310 nan 0.000 0.470 348 A N 1.288 123.452 122.820 -1.093 0.000 1.968 348 A HA 0.106 4.426 4.320 0.000 0.000 0.217 348 A C 1.850 179.187 177.584 -0.412 0.000 1.169 348 A CA 1.530 53.064 52.037 -0.838 0.000 0.638 348 A CB -1.067 17.547 19.000 -0.643 0.000 0.812 348 A HN 0.953 nan 8.150 nan 0.000 0.446 349 E N 0.287 120.310 120.200 -0.295 0.000 2.013 349 E HA -0.254 4.096 4.350 0.000 0.000 0.202 349 E C 1.499 177.980 176.600 -0.199 0.000 1.018 349 E CA 1.589 57.878 56.400 -0.185 0.000 0.834 349 E CB -0.150 29.480 29.700 -0.117 0.000 0.770 349 E HN 0.520 nan 8.360 nan 0.000 0.459 350 D N 0.112 120.419 120.400 -0.156 0.000 2.204 350 D HA -0.286 4.354 4.640 0.000 0.000 0.189 350 D C 2.069 178.086 176.300 -0.472 0.000 1.006 350 D CA 1.576 55.512 54.000 -0.106 0.000 0.855 350 D CB -1.100 39.778 40.800 0.131 0.000 0.946 350 D HN 0.322 nan 8.370 nan 0.000 0.448 351 c N 0.657 118.685 118.600 -0.953 0.000 2.403 351 c HA -0.164 4.407 4.570 0.000 0.000 0.277 351 c C 2.655 176.355 174.090 -0.650 0.000 1.248 351 c CA 0.800 56.163 56.329 -1.610 0.000 1.762 351 c CB -0.969 40.965 42.510 -0.961 0.000 2.014 351 c HN 0.282 nan 8.230 nan 0.000 0.486 352 M N 0.967 120.350 119.600 -0.361 0.000 2.193 352 M HA -0.019 4.461 4.480 0.000 0.000 0.265 352 M C 2.335 178.541 176.300 -0.156 0.000 1.071 352 M CA 1.654 56.845 55.300 -0.182 0.000 1.140 352 M CB -1.109 31.421 32.600 -0.117 0.000 1.369 352 M HN 0.597 nan 8.290 nan 0.000 0.423 353 R N -0.505 119.905 120.500 -0.149 0.000 2.193 353 R HA -0.029 4.311 4.340 0.000 0.000 0.229 353 R C 1.558 177.817 176.300 -0.068 0.000 1.110 353 R CA 1.695 57.741 56.100 -0.089 0.000 0.988 353 R CB -0.879 29.387 30.300 -0.056 0.000 0.871 353 R HN 0.138 nan 8.270 nan 0.000 0.458 354 T N -0.954 113.549 114.554 -0.084 0.000 3.033 354 T HA 0.090 4.440 4.350 0.000 0.000 0.248 354 T C 1.243 175.910 174.700 -0.056 0.000 1.040 354 T CA 0.732 62.847 62.100 0.026 0.000 1.133 354 T CB 0.178 69.213 68.868 0.280 0.000 0.895 354 T HN 0.353 nan 8.240 nan 0.000 0.465 355 c N 1.626 120.114 118.600 -0.187 0.000 3.491 355 c HA 0.483 5.053 4.570 0.000 0.000 0.298 355 c C 1.596 175.315 174.090 -0.618 0.000 1.424 355 c CA -1.410 54.678 56.329 -0.401 0.000 1.772 355 c CB -0.796 41.483 42.510 -0.386 0.000 2.447 355 c HN 0.574 nan 8.230 nan 0.000 0.670 356 G N 0.238 108.860 108.800 -0.297 0.000 2.225 356 G HA2 0.380 4.340 3.960 0.000 0.000 0.245 356 G HA3 0.380 4.340 3.960 0.000 0.000 0.245 356 G C 1.127 175.916 174.900 -0.185 0.000 1.249 356 G CA 1.111 46.116 45.100 -0.158 0.000 0.919 356 G HN 1.054 nan 8.290 nan 0.000 0.486 357 G N 1.848 110.584 108.800 -0.106 0.000 2.358 357 G HA2 0.094 4.054 3.960 0.000 0.000 0.224 357 G HA3 0.094 4.054 3.960 0.000 0.000 0.224 357 G C 1.196 176.021 174.900 -0.126 0.000 1.073 357 G CA 0.843 45.896 45.100 -0.078 0.000 0.635 357 G HN 2.126 nan 8.290 nan 0.000 0.509 358 A N 0.000 122.620 122.820 -0.333 0.000 2.254 358 A HA 0.000 4.320 4.320 0.000 0.000 0.244 358 A CA 0.000 51.858 52.037 -0.299 0.000 0.836 358 A CB 0.000 18.716 19.000 -0.473 0.000 0.831 358 A HN 0.000 nan 8.150 nan 0.000 0.486