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 1u27_1_A DATA FIRST_RESID 260 DATA SEQUENCE PDREGWLLKL GGGRVKTWKR RWFILTDNCL YYFEYTTDKE PRGIIPLENL DATA SEQUENCE SIREVDDPRK PNCFELYIPN NKGQLIKACK TEADGRVVEG NHMVYRISAP DATA SEQUENCE TQEEKDEWIK SIQAAVSVD 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 260 P HA 0.000 nan 4.420 nan 0.000 0.216 260 P C 0.000 177.283 177.300 -0.028 0.000 1.155 260 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 260 P CB 0.000 31.704 31.700 0.007 0.000 0.726 261 D N 1.011 121.387 120.400 -0.040 0.000 2.234 261 D HA 0.001 4.640 4.640 -0.003 0.000 0.205 261 D C 0.699 176.897 176.300 -0.169 0.000 0.962 261 D CA 0.931 54.880 54.000 -0.085 0.000 0.855 261 D CB 1.267 42.023 40.800 -0.074 0.000 0.951 261 D HN 0.361 nan 8.370 nan 0.000 0.500 262 R N 0.275 120.655 120.500 -0.199 0.000 2.644 262 R HA 0.179 4.518 4.340 -0.003 0.000 0.257 262 R C -1.832 174.307 176.300 -0.269 0.000 1.082 262 R CA -0.512 55.351 56.100 -0.396 0.000 0.927 262 R CB 1.584 31.392 30.300 -0.820 0.000 1.258 262 R HN -0.078 nan 8.270 nan 0.000 0.459 263 E N 2.077 122.124 120.200 -0.255 0.000 2.390 263 E HA 0.784 5.132 4.350 -0.003 0.000 0.277 263 E C -0.925 175.456 176.600 -0.365 0.000 0.939 263 E CA -1.200 55.037 56.400 -0.272 0.000 0.769 263 E CB 2.536 32.035 29.700 -0.335 0.000 1.251 263 E HN 0.794 nan 8.360 nan 0.000 0.450 264 G N 0.509 108.805 108.800 -0.839 0.000 2.325 264 G HA2 0.263 4.222 3.960 -0.003 0.000 0.297 264 G HA3 0.263 4.222 3.960 -0.003 0.000 0.297 264 G C -2.065 172.651 174.900 -0.306 0.000 1.448 264 G CA -1.201 43.605 45.100 -0.490 0.000 0.838 264 G HN 0.392 nan 8.290 nan 0.000 0.579 265 W N -0.072 121.392 121.300 0.274 0.000 2.261 265 W HA 0.706 5.364 4.660 -0.003 0.000 0.323 265 W C 0.452 177.064 176.519 0.154 0.000 1.243 265 W CA -0.309 57.233 57.345 0.328 0.000 1.210 265 W CB 1.077 30.746 29.460 0.348 0.000 1.149 265 W HN 0.349 nan 8.180 nan 0.000 0.562 266 L N 3.240 124.716 121.223 0.423 0.000 2.465 266 L HA 0.467 4.806 4.340 -0.003 0.000 0.257 266 L C -0.699 176.324 176.870 0.255 0.000 0.988 266 L CA -1.205 53.706 54.840 0.118 0.000 0.827 266 L CB 1.650 43.461 42.059 -0.414 0.000 1.397 266 L HN 0.168 nan 8.230 nan 0.000 0.410 267 L N 2.131 123.437 121.223 0.138 0.000 2.289 267 L HA 0.528 4.867 4.340 -0.003 0.000 0.285 267 L C -0.300 176.770 176.870 0.334 0.000 1.049 267 L CA -0.405 54.590 54.840 0.258 0.000 0.804 267 L CB 1.612 43.772 42.059 0.170 0.000 1.195 267 L HN 0.517 nan 8.230 nan 0.000 0.428 268 K N 3.039 123.630 120.400 0.318 0.000 2.316 268 K HA 0.513 4.831 4.320 -0.003 0.000 0.251 268 K C -1.398 175.150 176.600 -0.087 0.000 0.934 268 K CA -0.815 55.543 56.287 0.119 0.000 0.802 268 K CB 2.152 34.690 32.500 0.062 0.000 1.171 268 K HN 0.359 nan 8.250 nan 0.000 0.426 269 L N 3.675 124.631 121.223 -0.444 0.000 2.292 269 L HA 0.476 4.815 4.340 -0.003 0.000 0.284 269 L C 0.241 176.948 176.870 -0.272 0.000 1.065 269 L CA 0.595 54.989 54.840 -0.744 0.000 0.806 269 L CB 1.452 42.831 42.059 -1.133 0.000 1.175 269 L HN 0.895 nan 8.230 nan 0.000 0.431 270 G N 2.534 111.193 108.800 -0.235 0.000 2.477 270 G HA2 0.373 4.332 3.960 -0.003 0.000 0.197 270 G HA3 0.373 4.332 3.960 -0.003 0.000 0.197 270 G C 0.533 175.303 174.900 -0.216 0.000 1.860 270 G CA 0.084 45.116 45.100 -0.114 0.000 0.714 270 G HN 1.005 nan 8.290 nan 0.000 0.782 271 G N -0.115 108.592 108.800 -0.156 0.000 4.652 271 G HA2 0.250 4.208 3.960 -0.003 0.000 0.842 271 G HA3 0.250 4.208 3.960 -0.003 0.000 0.842 271 G C 1.067 175.863 174.900 -0.174 0.000 1.391 271 G CA 0.748 45.761 45.100 -0.144 0.000 0.981 271 G HN 1.065 nan 8.290 nan 0.000 0.677 272 G N -0.509 108.213 108.800 -0.130 0.000 2.722 272 G HA2 0.219 4.177 3.960 -0.003 0.000 0.201 272 G HA3 0.219 4.177 3.960 -0.003 0.000 0.201 272 G C 1.647 176.485 174.900 -0.103 0.000 1.926 272 G CA 0.979 46.005 45.100 -0.123 0.000 0.872 272 G HN 0.745 nan 8.290 nan 0.000 0.581 273 R N -0.246 120.209 120.500 -0.076 0.000 2.080 273 R HA -0.022 4.316 4.340 -0.003 0.000 0.236 273 R C 0.615 176.879 176.300 -0.061 0.000 1.137 273 R CA 1.051 57.114 56.100 -0.061 0.000 0.943 273 R CB -0.927 29.346 30.300 -0.045 0.000 0.846 273 R HN 0.165 nan 8.270 nan 0.000 0.431 274 V N 2.501 122.380 119.914 -0.059 0.000 2.347 274 V HA 0.299 4.417 4.120 -0.003 0.000 0.280 274 V C -0.353 175.694 176.094 -0.079 0.000 1.021 274 V CA -0.711 61.557 62.300 -0.053 0.000 0.847 274 V CB 1.461 33.264 31.823 -0.033 0.000 0.990 274 V HN 0.190 nan 8.190 nan 0.000 0.444 275 K N 3.609 123.948 120.400 -0.102 0.000 2.234 275 K HA 0.565 4.883 4.320 -0.003 0.000 0.277 275 K C 0.087 176.583 176.600 -0.173 0.000 1.038 275 K CA -0.362 55.824 56.287 -0.168 0.000 0.888 275 K CB 1.636 33.999 32.500 -0.229 0.000 1.091 275 K HN 0.826 nan 8.250 nan 0.000 0.467 276 T N -0.959 113.498 114.554 -0.162 0.000 2.885 276 T HA 0.428 4.777 4.350 -0.003 0.000 0.285 276 T C -0.573 174.045 174.700 -0.136 0.000 1.019 276 T CA -0.914 61.135 62.100 -0.084 0.000 1.010 276 T CB 0.691 69.560 68.868 0.001 0.000 1.022 276 T HN 0.401 nan 8.240 nan 0.000 0.466 277 W N 1.963 123.259 121.300 -0.006 0.000 2.316 277 W HA 0.532 5.192 4.660 -0.001 0.000 0.311 277 W C 0.545 177.068 176.519 0.008 0.000 1.217 277 W CA -0.661 56.681 57.345 -0.005 0.000 1.199 277 W CB 0.916 30.369 29.460 -0.012 0.000 1.202 277 W HN 0.276 nan 8.180 nan 0.000 0.528 278 K N 2.974 123.511 120.400 0.228 0.000 2.259 278 K HA 0.375 4.693 4.320 -0.003 0.000 0.252 278 K C -0.606 176.119 176.600 0.209 0.000 0.936 278 K CA -1.429 54.956 56.287 0.164 0.000 0.810 278 K CB 2.166 34.722 32.500 0.093 0.000 1.143 278 K HN 0.479 nan 8.250 nan 0.000 0.427 279 R N 2.874 123.488 120.500 0.189 0.000 2.234 279 R HA 0.189 4.527 4.340 -0.003 0.000 0.324 279 R C -0.469 176.072 176.300 0.402 0.000 1.054 279 R CA -0.170 56.090 56.100 0.266 0.000 0.912 279 R CB 0.482 30.852 30.300 0.116 0.000 1.030 279 R HN 0.393 nan 8.270 nan 0.000 0.455 280 R N 3.799 124.615 120.500 0.528 0.000 2.795 280 R HA 0.199 4.538 4.340 -0.003 0.000 0.275 280 R C -1.200 175.355 176.300 0.425 0.000 0.981 280 R CA -0.665 55.686 56.100 0.419 0.000 0.917 280 R CB 1.445 31.746 30.300 0.001 0.000 1.202 280 R HN 0.727 nan 8.270 nan 0.000 0.469 281 W N 4.361 125.565 121.300 -0.160 0.000 2.342 281 W HA 0.326 4.985 4.660 -0.003 0.000 0.310 281 W C -1.432 175.017 176.519 -0.116 0.000 1.128 281 W CA -0.455 56.595 57.345 -0.491 0.000 1.322 281 W CB 0.356 29.316 29.460 -0.834 0.000 1.251 281 W HN 0.361 nan 8.180 nan 0.000 0.439 282 F N 6.115 125.797 119.950 -0.448 0.000 2.404 282 F HA 0.436 4.961 4.527 -0.004 0.000 0.339 282 F C 0.384 176.059 175.800 -0.208 0.000 1.105 282 F CA -0.532 57.334 58.000 -0.224 0.000 1.087 282 F CB 1.121 39.878 39.000 -0.406 0.000 1.143 282 F HN 0.032 nan 8.300 nan 0.000 0.491 283 I N 4.880 125.615 120.570 0.275 0.000 2.439 283 I HA 0.212 4.381 4.170 -0.003 0.000 0.283 283 I C -1.226 175.126 176.117 0.392 0.000 1.023 283 I CA -0.900 60.553 61.300 0.255 0.000 1.100 283 I CB 1.746 39.889 38.000 0.238 0.000 1.238 283 I HN 0.305 nan 8.210 nan 0.000 0.445 284 L N 6.680 128.111 121.223 0.347 0.000 2.278 284 L HA 0.533 4.871 4.340 -0.003 0.000 0.287 284 L C -0.163 176.817 176.870 0.183 0.000 1.072 284 L CA 0.736 55.753 54.840 0.295 0.000 0.819 284 L CB 1.073 43.267 42.059 0.226 0.000 1.176 284 L HN 0.603 nan 8.230 nan 0.000 0.435 285 T N 3.659 118.349 114.554 0.227 0.000 3.186 285 T HA 0.308 4.656 4.350 -0.003 0.000 0.320 285 T C -1.486 173.312 174.700 0.164 0.000 0.955 285 T CA -0.506 61.694 62.100 0.166 0.000 1.030 285 T CB -0.191 68.763 68.868 0.143 0.000 1.013 285 T HN 0.710 nan 8.240 nan 0.000 0.454 286 D N 4.258 124.713 120.400 0.093 0.000 3.478 286 D HA -0.178 4.460 4.640 -0.003 0.000 0.219 286 D C 0.763 177.103 176.300 0.067 0.000 1.143 286 D CA 1.370 55.410 54.000 0.068 0.000 1.047 286 D CB -0.823 40.014 40.800 0.062 0.000 0.820 286 D HN 0.915 nan 8.370 nan 0.000 0.393 287 N N -1.998 116.729 118.700 0.044 0.000 2.765 287 N HA -0.252 4.486 4.740 -0.003 0.000 0.248 287 N C -0.609 174.905 175.510 0.006 0.000 1.063 287 N CA 1.664 54.727 53.050 0.021 0.000 0.862 287 N CB -1.123 37.371 38.487 0.011 0.000 1.145 287 N HN 0.591 nan 8.380 nan 0.000 0.581 288 C N -0.022 119.298 119.300 0.033 0.000 2.609 288 C HA 0.676 5.134 4.460 -0.003 0.000 0.313 288 C C -0.443 174.547 174.990 0.000 0.000 1.175 288 C CA -1.099 57.880 59.018 -0.064 0.000 1.434 288 C CB 1.346 29.001 27.740 -0.141 0.000 2.005 288 C HN 0.326 nan 8.230 nan 0.000 0.471 289 L N 4.202 125.368 121.223 -0.096 0.000 2.298 289 L HA 0.631 4.969 4.340 -0.003 0.000 0.284 289 L C -1.168 175.675 176.870 -0.045 0.000 1.013 289 L CA 0.082 54.972 54.840 0.084 0.000 0.824 289 L CB 0.118 42.255 42.059 0.131 0.000 1.221 289 L HN 0.622 nan 8.230 nan 0.000 0.418 290 Y N 4.537 124.873 120.300 0.059 0.000 2.496 290 Y HA 0.649 5.198 4.550 -0.001 0.000 0.331 290 Y C -0.543 175.249 175.900 -0.179 0.000 1.140 290 Y CA -0.486 57.516 58.100 -0.164 0.000 1.166 290 Y CB 1.450 39.825 38.460 -0.143 0.000 1.249 290 Y HN 0.559 nan 8.280 nan 0.000 0.479 291 Y N -0.849 119.196 120.300 -0.425 0.000 2.534 291 Y HA 0.838 5.386 4.550 -0.003 0.000 0.345 291 Y C -2.106 173.470 175.900 -0.540 0.000 1.031 291 Y CA -2.290 55.422 58.100 -0.648 0.000 1.022 291 Y CB 1.177 38.849 38.460 -1.314 0.000 1.292 291 Y HN 0.340 nan 8.280 nan 0.000 0.459 292 F N 0.528 120.473 119.950 -0.008 0.000 2.620 292 F HA 0.464 4.990 4.527 -0.002 0.000 0.320 292 F C 1.170 177.011 175.800 0.067 0.000 1.069 292 F CA -1.266 56.766 58.000 0.054 0.000 0.953 292 F CB 2.300 41.364 39.000 0.106 0.000 1.322 292 F HN 0.760 nan 8.300 nan 0.000 0.479 293 E N 0.452 120.769 120.200 0.194 0.000 2.051 293 E HA -0.015 4.333 4.350 -0.003 0.000 0.189 293 E C -0.729 175.758 176.600 -0.188 0.000 0.979 293 E CA 1.062 57.408 56.400 -0.090 0.000 0.803 293 E CB 0.114 29.613 29.700 -0.336 0.000 0.761 293 E HN 0.570 nan 8.360 nan 0.000 0.451 294 Y N -0.270 120.210 120.300 0.300 0.000 2.364 294 Y HA 0.161 4.710 4.550 -0.002 0.000 0.340 294 Y C 1.213 177.094 175.900 -0.031 0.000 0.975 294 Y CA -0.384 57.848 58.100 0.220 0.000 1.089 294 Y CB 1.830 40.367 38.460 0.128 0.000 1.192 294 Y HN -0.152 nan 8.280 nan 0.000 0.454 295 T N -0.225 114.255 114.554 -0.124 0.000 2.836 295 T HA -0.215 4.133 4.350 -0.003 0.000 0.268 295 T C 1.354 175.671 174.700 -0.637 0.000 1.080 295 T CA 2.401 63.967 62.100 -0.890 0.000 1.128 295 T CB -0.329 67.903 68.868 -1.060 0.000 0.839 295 T HN 0.897 nan 8.240 nan 0.000 0.507 296 T N -2.368 112.024 114.554 -0.270 0.000 3.044 296 T HA 0.280 4.629 4.350 -0.003 0.000 0.260 296 T C 0.025 174.660 174.700 -0.109 0.000 1.019 296 T CA -0.565 61.410 62.100 -0.208 0.000 0.921 296 T CB 0.028 68.817 68.868 -0.131 0.000 1.053 296 T HN 0.154 nan 8.240 nan 0.000 0.533 297 D N 2.385 122.775 120.400 -0.016 0.000 2.472 297 D HA 0.153 4.791 4.640 -0.003 0.000 0.237 297 D C 1.120 177.495 176.300 0.125 0.000 1.141 297 D CA 0.155 54.236 54.000 0.135 0.000 0.875 297 D CB 1.061 42.063 40.800 0.338 0.000 1.192 297 D HN 0.234 nan 8.370 nan 0.000 0.450 298 K N 1.091 121.569 120.400 0.129 0.000 2.116 298 K HA -0.019 4.300 4.320 -0.003 0.000 0.203 298 K C 0.232 176.955 176.600 0.206 0.000 1.052 298 K CA 0.648 57.006 56.287 0.119 0.000 0.952 298 K CB 0.249 32.790 32.500 0.068 0.000 0.729 298 K HN 0.405 nan 8.250 nan 0.000 0.446 299 E N 1.550 121.875 120.200 0.208 0.000 2.166 299 E HA 0.233 4.581 4.350 -0.003 0.000 0.275 299 E C -2.404 174.246 176.600 0.085 0.000 0.941 299 E CA -2.503 53.981 56.400 0.141 0.000 0.784 299 E CB 1.374 31.115 29.700 0.068 0.000 1.115 299 E HN 0.057 nan 8.360 nan 0.000 0.399 300 P HA 0.185 nan 4.420 nan 0.000 0.274 300 P C 0.341 177.349 177.300 -0.486 0.000 1.231 300 P CA -0.275 62.345 63.100 -0.798 0.000 0.790 300 P CB 1.300 32.558 31.700 -0.736 0.000 0.951 301 R N 1.423 121.582 120.500 -0.568 0.000 2.210 301 R HA 0.256 4.594 4.340 -0.003 0.000 0.203 301 R C 0.596 176.551 176.300 -0.576 0.000 1.010 301 R CA 0.889 56.788 56.100 -0.335 0.000 1.008 301 R CB -0.382 29.869 30.300 -0.081 0.000 0.923 301 R HN 0.727 nan 8.270 nan 0.000 0.469 302 G N -0.516 107.565 108.800 -1.198 0.000 2.732 302 G HA2 0.501 4.460 3.960 -0.003 0.000 0.296 302 G HA3 0.501 4.460 3.960 -0.003 0.000 0.296 302 G C -1.578 172.701 174.900 -1.035 0.000 1.448 302 G CA -0.689 43.636 45.100 -1.292 0.000 0.911 302 G HN 0.059 nan 8.290 nan 0.000 0.528 303 I N 1.532 121.745 120.570 -0.597 0.000 2.436 303 I HA 0.453 4.621 4.170 -0.003 0.000 0.289 303 I C -0.635 175.240 176.117 -0.404 0.000 1.010 303 I CA -0.796 60.140 61.300 -0.606 0.000 1.098 303 I CB 2.180 39.860 38.000 -0.534 0.000 1.266 303 I HN 0.242 nan 8.210 nan 0.000 0.434 304 I N 7.733 128.067 120.570 -0.393 0.000 2.437 304 I HA 0.337 4.506 4.170 -0.003 0.000 0.279 304 I C -2.516 173.474 176.117 -0.212 0.000 1.028 304 I CA -1.925 59.217 61.300 -0.263 0.000 1.142 304 I CB 1.565 39.372 38.000 -0.321 0.000 1.266 304 I HN 0.159 nan 8.210 nan 0.000 0.461 305 P HA 0.159 nan 4.420 nan 0.000 0.268 305 P C 0.486 177.745 177.300 -0.068 0.000 1.204 305 P CA 0.000 63.036 63.100 -0.106 0.000 0.768 305 P CB 0.852 32.507 31.700 -0.075 0.000 0.842 306 L N 1.650 122.845 121.223 -0.047 0.000 2.529 306 L HA 0.086 4.424 4.340 -0.003 0.000 0.223 306 L C 1.055 177.908 176.870 -0.027 0.000 1.113 306 L CA 0.169 54.992 54.840 -0.029 0.000 0.861 306 L CB -0.580 41.472 42.059 -0.011 0.000 1.012 306 L HN 0.435 nan 8.230 nan 0.000 0.461 307 E N 0.700 120.884 120.200 -0.026 0.000 2.415 307 E HA -0.041 4.307 4.350 -0.003 0.000 0.263 307 E C -0.139 176.443 176.600 -0.029 0.000 0.995 307 E CA -0.083 56.303 56.400 -0.024 0.000 0.915 307 E CB 0.143 29.831 29.700 -0.019 0.000 0.951 307 E HN 0.172 nan 8.360 nan 0.000 0.449 308 N N 1.229 119.906 118.700 -0.038 0.000 2.901 308 N HA -0.149 4.589 4.740 -0.003 0.000 0.248 308 N C -0.803 174.661 175.510 -0.078 0.000 1.044 308 N CA 0.820 53.841 53.050 -0.048 0.000 0.847 308 N CB -1.337 37.130 38.487 -0.032 0.000 1.127 308 N HN 0.521 nan 8.380 nan 0.000 0.562 309 L N 0.042 121.213 121.223 -0.087 0.000 2.303 309 L HA 0.659 4.998 4.340 -0.003 0.000 0.266 309 L C 0.433 177.195 176.870 -0.179 0.000 1.011 309 L CA -0.533 54.227 54.840 -0.134 0.000 0.818 309 L CB 2.084 44.107 42.059 -0.062 0.000 1.326 309 L HN -0.088 nan 8.230 nan 0.000 0.435 310 S N 0.315 115.826 115.700 -0.316 0.000 2.697 310 S HA 0.706 5.175 4.470 -0.003 0.000 0.289 310 S C -0.878 173.681 174.600 -0.068 0.000 1.149 310 S CA -0.585 57.462 58.200 -0.255 0.000 0.850 310 S CB 2.434 65.391 63.200 -0.404 0.000 1.151 310 S HN 0.337 nan 8.310 nan 0.000 0.491 311 I N 1.556 122.206 120.570 0.133 0.000 2.785 311 I HA 0.623 4.791 4.170 -0.003 0.000 0.302 311 I C -0.662 175.664 176.117 0.348 0.000 1.069 311 I CA -0.825 60.643 61.300 0.279 0.000 1.045 311 I CB 2.235 40.292 38.000 0.094 0.000 1.236 311 I HN 0.681 nan 8.210 nan 0.000 0.429 312 R N 3.072 123.766 120.500 0.323 0.000 2.626 312 R HA 0.540 4.879 4.340 -0.003 0.000 0.274 312 R C -1.530 174.864 176.300 0.157 0.000 1.031 312 R CA -0.926 55.279 56.100 0.176 0.000 0.898 312 R CB 1.885 32.202 30.300 0.028 0.000 1.222 312 R HN 0.480 nan 8.270 nan 0.000 0.455 313 E N 1.591 121.860 120.200 0.114 0.000 2.349 313 E HA 0.392 4.740 4.350 -0.003 0.000 0.265 313 E C -0.086 176.561 176.600 0.077 0.000 1.064 313 E CA -0.859 55.619 56.400 0.130 0.000 0.886 313 E CB 1.879 31.635 29.700 0.094 0.000 1.036 313 E HN 0.479 nan 8.360 nan 0.000 0.413 314 V N -1.463 118.499 119.914 0.079 0.000 3.159 314 V HA 0.454 4.573 4.120 -0.003 0.000 0.308 314 V C -1.084 175.036 176.094 0.043 0.000 1.190 314 V CA -1.197 61.127 62.300 0.040 0.000 1.037 314 V CB 2.326 34.163 31.823 0.024 0.000 1.060 314 V HN 0.477 nan 8.190 nan 0.000 0.437 315 D N 1.906 122.323 120.400 0.029 0.000 2.175 315 D HA 0.478 5.116 4.640 -0.003 0.000 0.248 315 D C -1.226 175.096 176.300 0.037 0.000 1.047 315 D CA 0.207 54.224 54.000 0.027 0.000 0.883 315 D CB 2.174 42.984 40.800 0.017 0.000 1.180 315 D HN 0.854 nan 8.370 nan 0.000 0.438 316 D N 1.487 121.910 120.400 0.039 0.000 2.481 316 D HA 0.207 4.846 4.640 -0.003 0.000 0.244 316 D C -1.578 174.743 176.300 0.035 0.000 1.057 316 D CA -1.691 52.348 54.000 0.065 0.000 0.848 316 D CB 2.827 43.691 40.800 0.107 0.000 1.388 316 D HN 0.058 nan 8.370 nan 0.000 0.475 317 P HA 0.058 nan 4.420 nan 0.000 0.220 317 P C 0.827 178.133 177.300 0.009 0.000 1.152 317 P CA 0.519 63.635 63.100 0.027 0.000 0.812 317 P CB 0.815 32.536 31.700 0.036 0.000 0.792 318 R N -1.282 119.227 120.500 0.015 0.000 2.344 318 R HA 0.215 4.553 4.340 -0.003 0.000 0.209 318 R C 0.382 176.582 176.300 -0.167 0.000 0.886 318 R CA 0.079 56.155 56.100 -0.040 0.000 1.040 318 R CB 0.599 30.907 30.300 0.013 0.000 1.114 318 R HN 0.059 nan 8.270 nan 0.000 0.547 319 K N 1.423 121.686 120.400 -0.229 0.000 2.371 319 K HA 0.421 4.739 4.320 -0.003 0.000 0.251 319 K C -2.618 173.836 176.600 -0.243 0.000 0.934 319 K CA -2.090 53.953 56.287 -0.406 0.000 0.798 319 K CB 2.451 34.366 32.500 -0.975 0.000 1.204 319 K HN -0.127 nan 8.250 nan 0.000 0.427 320 P HA 0.216 nan 4.420 nan 0.000 0.281 320 P C -0.737 176.508 177.300 -0.091 0.000 1.264 320 P CA -0.376 62.657 63.100 -0.113 0.000 0.824 320 P CB 0.421 32.069 31.700 -0.088 0.000 1.092 321 N N -1.855 116.831 118.700 -0.023 0.000 2.686 321 N HA -0.133 4.605 4.740 -0.003 0.000 0.261 321 N C -0.306 175.235 175.510 0.053 0.000 1.001 321 N CA 0.618 53.687 53.050 0.032 0.000 0.764 321 N CB -2.272 36.242 38.487 0.045 0.000 0.898 321 N HN 0.393 nan 8.380 nan 0.000 0.544 322 C N 0.738 120.064 119.300 0.044 0.000 2.351 322 C HA 0.891 5.349 4.460 -0.003 0.000 0.359 322 C C 0.544 175.627 174.990 0.156 0.000 1.193 322 C CA -0.611 58.424 59.018 0.027 0.000 2.270 322 C CB 0.400 28.161 27.740 0.034 0.000 2.369 322 C HN 0.513 nan 8.230 nan 0.000 0.553 323 F N -0.807 119.166 119.950 0.039 0.000 2.713 323 F HA 0.715 5.240 4.527 -0.003 0.000 0.311 323 F C -1.197 174.632 175.800 0.048 0.000 1.141 323 F CA -1.017 57.005 58.000 0.036 0.000 0.939 323 F CB 0.884 39.902 39.000 0.030 0.000 1.325 323 F HN 0.520 nan 8.300 nan 0.000 0.453 324 E N 2.046 122.431 120.200 0.309 0.000 2.288 324 E HA 0.582 4.930 4.350 -0.003 0.000 0.268 324 E C -1.531 175.310 176.600 0.402 0.000 0.885 324 E CA -1.013 55.518 56.400 0.219 0.000 0.767 324 E CB 3.170 32.935 29.700 0.108 0.000 1.220 324 E HN 0.595 nan 8.360 nan 0.000 0.427 325 L N 3.399 124.832 121.223 0.350 0.000 2.292 325 L HA 0.509 4.847 4.340 -0.003 0.000 0.284 325 L C -0.694 176.417 176.870 0.400 0.000 1.065 325 L CA -0.583 54.464 54.840 0.345 0.000 0.806 325 L CB 0.104 42.317 42.059 0.257 0.000 1.175 325 L HN 0.617 nan 8.230 nan 0.000 0.431 326 Y N 1.294 121.668 120.300 0.124 0.000 2.656 326 Y HA 0.618 5.165 4.550 -0.005 0.000 0.334 326 Y C -1.168 174.776 175.900 0.074 0.000 1.179 326 Y CA -1.365 56.792 58.100 0.096 0.000 1.050 326 Y CB 1.085 39.589 38.460 0.073 0.000 1.308 326 Y HN 0.255 nan 8.280 nan 0.000 0.456 327 I N 4.820 125.403 120.570 0.021 0.000 2.312 327 I HA 0.312 4.480 4.170 -0.003 0.000 0.291 327 I C -2.195 173.903 176.117 -0.032 0.000 1.031 327 I CA -2.135 59.122 61.300 -0.072 0.000 1.293 327 I CB 1.385 39.402 38.000 0.028 0.000 1.403 327 I HN 0.379 nan 8.210 nan 0.000 0.484 328 P HA 0.001 nan 4.420 nan 0.000 0.269 328 P C -0.450 176.898 177.300 0.080 0.000 1.209 328 P CA 0.099 63.209 63.100 0.016 0.000 0.776 328 P CB 0.390 32.049 31.700 -0.068 0.000 0.876 329 N N -1.416 117.360 118.700 0.128 0.000 2.708 329 N HA -0.217 4.521 4.740 -0.003 0.000 0.249 329 N C 0.139 175.691 175.510 0.069 0.000 1.097 329 N CA 0.776 53.875 53.050 0.081 0.000 0.710 329 N CB -2.167 36.350 38.487 0.050 0.000 1.032 329 N HN 0.560 nan 8.380 nan 0.000 0.551 330 N N 1.315 120.072 118.700 0.094 0.000 2.411 330 N HA -0.006 4.732 4.740 -0.003 0.000 0.261 330 N C 0.915 176.455 175.510 0.050 0.000 1.248 330 N CA 0.566 53.660 53.050 0.072 0.000 0.885 330 N CB 0.506 39.052 38.487 0.099 0.000 1.062 330 N HN 0.224 nan 8.380 nan 0.000 0.471 331 K N 2.001 122.422 120.400 0.034 0.000 2.404 331 K HA 0.195 4.513 4.320 -0.003 0.000 0.194 331 K C 0.560 177.170 176.600 0.017 0.000 1.023 331 K CA 0.400 56.700 56.287 0.023 0.000 1.094 331 K CB 0.565 33.075 32.500 0.017 0.000 0.841 331 K HN 0.741 nan 8.250 nan 0.000 0.523 332 G N 2.142 110.954 108.800 0.021 0.000 2.407 332 G HA2 -0.165 3.793 3.960 -0.003 0.000 0.210 332 G HA3 -0.165 3.793 3.960 -0.003 0.000 0.210 332 G C -0.321 174.586 174.900 0.011 0.000 1.015 332 G CA -0.603 44.505 45.100 0.012 0.000 0.807 332 G HN 0.327 nan 8.290 nan 0.000 0.539 333 Q N 0.228 120.040 119.800 0.020 0.000 2.212 333 Q HA 0.801 5.139 4.340 -0.003 0.000 0.238 333 Q C -0.094 175.921 176.000 0.025 0.000 0.955 333 Q CA -0.815 54.999 55.803 0.019 0.000 0.906 333 Q CB 1.510 30.260 28.738 0.020 0.000 1.215 333 Q HN 0.280 nan 8.270 nan 0.000 0.478 334 L N 1.359 122.596 121.223 0.024 0.000 2.357 334 L HA 0.412 4.750 4.340 -0.003 0.000 0.273 334 L C 0.113 177.020 176.870 0.063 0.000 1.080 334 L CA -0.947 53.913 54.840 0.034 0.000 0.803 334 L CB 0.923 42.996 42.059 0.024 0.000 1.174 334 L HN 0.609 nan 8.230 nan 0.000 0.443 335 I N 2.521 123.153 120.570 0.103 0.000 2.556 335 I HA 0.024 4.192 4.170 -0.003 0.000 0.284 335 I C 0.422 176.623 176.117 0.140 0.000 1.114 335 I CA -0.146 61.243 61.300 0.149 0.000 1.418 335 I CB 0.320 38.492 38.000 0.288 0.000 1.394 335 I HN 0.495 nan 8.210 nan 0.000 0.552 336 K N 6.148 126.601 120.400 0.088 0.000 2.383 336 K HA 0.553 4.872 4.320 -0.003 0.000 0.286 336 K C -0.340 176.294 176.600 0.058 0.000 1.051 336 K CA -0.127 56.195 56.287 0.058 0.000 0.974 336 K CB 0.749 33.264 32.500 0.025 0.000 0.968 336 K HN 0.751 nan 8.250 nan 0.000 0.475 337 A N 1.884 124.740 122.820 0.059 0.000 2.597 337 A HA 0.440 4.758 4.320 -0.003 0.000 0.292 337 A C -1.060 176.533 177.584 0.015 0.000 1.057 337 A CA -1.025 51.029 52.037 0.029 0.000 0.674 337 A CB 0.546 19.614 19.000 0.113 0.000 1.278 337 A HN 0.910 nan 8.150 nan 0.000 0.416 338 C N 0.580 119.851 119.300 -0.047 0.000 2.397 338 C HA 0.968 5.427 4.460 -0.003 0.000 0.343 338 C C -0.341 174.611 174.990 -0.064 0.000 1.188 338 C CA -0.740 58.249 59.018 -0.049 0.000 1.992 338 C CB 1.053 28.747 27.740 -0.077 0.000 2.358 338 C HN 1.184 nan 8.230 nan 0.000 0.518 339 K N 1.242 121.622 120.400 -0.033 0.000 2.508 339 K HA 0.634 4.952 4.320 -0.003 0.000 0.260 339 K C -1.079 175.502 176.600 -0.033 0.000 0.949 339 K CA -0.068 56.202 56.287 -0.029 0.000 0.834 339 K CB 2.428 34.967 32.500 0.065 0.000 1.365 339 K HN 0.861 nan 8.250 nan 0.000 0.437 340 T N 2.065 116.594 114.554 -0.041 0.000 2.855 340 T HA 0.316 4.664 4.350 -0.003 0.000 0.281 340 T C -1.009 173.696 174.700 0.008 0.000 1.007 340 T CA -0.766 61.320 62.100 -0.023 0.000 1.009 340 T CB 1.322 70.166 68.868 -0.041 0.000 0.983 340 T HN 0.403 nan 8.240 nan 0.000 0.455 341 E N 1.024 121.232 120.200 0.013 0.000 2.222 341 E HA 0.467 4.815 4.350 -0.003 0.000 0.272 341 E C 0.991 177.607 176.600 0.026 0.000 0.982 341 E CA -0.627 55.786 56.400 0.022 0.000 0.842 341 E CB 1.464 31.174 29.700 0.017 0.000 1.144 341 E HN 0.663 nan 8.360 nan 0.000 0.397 342 A N 2.149 124.988 122.820 0.032 0.000 2.093 342 A HA -0.206 4.113 4.320 -0.003 0.000 0.222 342 A C 0.946 178.550 177.584 0.032 0.000 1.162 342 A CA 1.865 53.924 52.037 0.038 0.000 0.655 342 A CB -0.347 18.675 19.000 0.038 0.000 0.805 342 A HN 0.516 nan 8.150 nan 0.000 0.461 343 D N -1.947 118.468 120.400 0.025 0.000 2.340 343 D HA 0.283 4.921 4.640 -0.003 0.000 0.217 343 D C 1.296 177.607 176.300 0.019 0.000 1.081 343 D CA 0.831 54.844 54.000 0.021 0.000 0.842 343 D CB -0.144 40.666 40.800 0.016 0.000 0.934 343 D HN 0.638 nan 8.370 nan 0.000 0.511 344 G N 2.376 111.189 108.800 0.020 0.000 2.267 344 G HA2 -0.365 3.593 3.960 -0.003 0.000 0.257 344 G HA3 -0.365 3.593 3.960 -0.003 0.000 0.257 344 G C 0.500 175.406 174.900 0.010 0.000 0.998 344 G CA 0.194 45.304 45.100 0.017 0.000 0.620 344 G HN 0.557 nan 8.290 nan 0.000 0.529 345 R N 0.219 120.725 120.500 0.010 0.000 2.537 345 R HA 0.544 4.883 4.340 -0.003 0.000 0.280 345 R C -0.099 176.202 176.300 0.002 0.000 1.058 345 R CA -0.419 55.685 56.100 0.006 0.000 1.057 345 R CB 1.068 31.372 30.300 0.007 0.000 0.973 345 R HN 0.128 nan 8.270 nan 0.000 0.438 346 V N 4.440 124.353 119.914 -0.001 0.000 2.481 346 V HA 0.413 4.532 4.120 -0.003 0.000 0.286 346 V C 0.448 176.540 176.094 -0.003 0.000 1.042 346 V CA -0.437 61.859 62.300 -0.007 0.000 0.928 346 V CB 1.235 33.050 31.823 -0.012 0.000 0.986 346 V HN 0.756 nan 8.190 nan 0.000 0.462 347 V N 2.062 121.976 119.914 -0.000 0.000 3.167 347 V HA 0.742 4.860 4.120 -0.003 0.000 0.310 347 V C -0.690 175.411 176.094 0.011 0.000 1.207 347 V CA -1.113 61.191 62.300 0.006 0.000 1.059 347 V CB 2.159 33.989 31.823 0.010 0.000 1.079 347 V HN 0.734 nan 8.190 nan 0.000 0.446 348 E N 1.249 121.459 120.200 0.017 0.000 2.343 348 E HA 0.555 4.903 4.350 -0.003 0.000 0.269 348 E C 0.577 177.209 176.600 0.053 0.000 1.047 348 E CA 0.480 56.896 56.400 0.028 0.000 0.874 348 E CB 1.000 30.713 29.700 0.023 0.000 1.033 348 E HN 1.161 nan 8.360 nan 0.000 0.409 349 G N 1.129 109.983 108.800 0.090 0.000 2.614 349 G HA2 -0.032 3.927 3.960 -0.003 0.000 0.239 349 G HA3 -0.032 3.927 3.960 -0.003 0.000 0.239 349 G C 0.189 175.150 174.900 0.101 0.000 1.240 349 G CA -0.244 44.951 45.100 0.158 0.000 0.842 349 G HN 0.554 nan 8.290 nan 0.000 0.584 350 N N -1.050 117.691 118.700 0.069 0.000 2.416 350 N HA 0.085 4.823 4.740 -0.003 0.000 0.267 350 N C -0.210 175.201 175.510 -0.166 0.000 1.294 350 N CA -0.305 52.719 53.050 -0.044 0.000 0.891 350 N CB 0.044 38.483 38.487 -0.081 0.000 1.238 350 N HN 0.524 nan 8.380 nan 0.000 0.508 351 H N 0.032 118.993 119.070 -0.181 0.000 2.472 351 H HA 0.250 4.804 4.556 -0.002 0.000 0.335 351 H C 0.550 175.754 175.328 -0.206 0.000 1.136 351 H CA -0.230 55.606 56.048 -0.353 0.000 1.264 351 H CB 2.054 31.237 29.762 -0.966 0.000 1.486 351 H HN 0.161 nan 8.280 nan 0.000 0.517 352 M N 1.755 121.315 119.600 -0.067 0.000 2.571 352 M HA 0.055 4.533 4.480 -0.003 0.000 0.259 352 M C -0.186 176.140 176.300 0.044 0.000 1.205 352 M CA 0.309 55.607 55.300 -0.003 0.000 1.138 352 M CB 0.981 33.569 32.600 -0.020 0.000 1.329 352 M HN 0.397 nan 8.290 nan 0.000 0.503 353 V N -3.241 116.673 119.914 0.001 0.000 3.178 353 V HA 0.462 4.581 4.120 -0.003 0.000 0.302 353 V C -2.178 173.874 176.094 -0.070 0.000 1.262 353 V CA -0.985 61.352 62.300 0.062 0.000 1.030 353 V CB 1.732 33.600 31.823 0.075 0.000 1.074 353 V HN 0.116 nan 8.190 nan 0.000 0.438 354 Y N 1.740 122.048 120.300 0.013 0.000 2.338 354 Y HA 0.711 5.261 4.550 -0.001 0.000 0.328 354 Y C 0.352 176.165 175.900 -0.145 0.000 0.965 354 Y CA -0.389 57.619 58.100 -0.153 0.000 1.208 354 Y CB 1.809 40.124 38.460 -0.243 0.000 1.132 354 Y HN 0.829 nan 8.280 nan 0.000 0.469 355 R N 4.320 124.776 120.500 -0.072 0.000 2.265 355 R HA 0.726 5.064 4.340 -0.003 0.000 0.319 355 R C -1.452 174.734 176.300 -0.191 0.000 1.006 355 R CA -0.166 55.856 56.100 -0.130 0.000 0.880 355 R CB 0.516 30.745 30.300 -0.120 0.000 1.077 355 R HN 0.760 nan 8.270 nan 0.000 0.454 356 I N 1.871 122.211 120.570 -0.384 0.000 2.689 356 I HA 0.245 4.413 4.170 -0.003 0.000 0.299 356 I C -0.622 175.276 176.117 -0.364 0.000 1.059 356 I CA -0.781 60.240 61.300 -0.465 0.000 1.055 356 I CB 2.440 39.799 38.000 -1.068 0.000 1.243 356 I HN 0.532 nan 8.210 nan 0.000 0.425 357 S N 3.853 119.466 115.700 -0.146 0.000 2.498 357 S HA 0.784 5.252 4.470 -0.003 0.000 0.317 357 S C -0.520 173.991 174.600 -0.150 0.000 1.090 357 S CA -0.454 57.627 58.200 -0.197 0.000 1.089 357 S CB 1.048 63.997 63.200 -0.419 0.000 0.997 357 S HN 0.651 nan 8.310 nan 0.000 0.470 358 A N 6.158 128.940 122.820 -0.064 0.000 2.304 358 A HA 0.676 4.994 4.320 -0.003 0.000 0.301 358 A C -1.323 176.279 177.584 0.029 0.000 1.132 358 A CA -1.636 50.412 52.037 0.018 0.000 0.819 358 A CB 0.316 19.404 19.000 0.146 0.000 1.094 358 A HN 0.683 nan 8.150 nan 0.000 0.492 359 P HA -0.082 nan 4.420 nan 0.000 0.218 359 P C 0.608 177.938 177.300 0.050 0.000 1.148 359 P CA 2.092 65.228 63.100 0.059 0.000 0.822 359 P CB -0.068 31.698 31.700 0.110 0.000 0.784 360 T N -5.704 108.894 114.554 0.074 0.000 2.841 360 T HA 0.254 4.603 4.350 -0.003 0.000 0.296 360 T C 0.844 175.586 174.700 0.071 0.000 1.166 360 T CA -0.710 61.426 62.100 0.061 0.000 1.007 360 T CB 1.951 70.858 68.868 0.065 0.000 1.253 360 T HN -0.111 nan 8.240 nan 0.000 0.511 361 Q N -0.183 119.649 119.800 0.054 0.000 2.224 361 Q HA -0.117 4.221 4.340 -0.003 0.000 0.203 361 Q C 1.445 177.482 176.000 0.062 0.000 0.970 361 Q CA 1.822 57.659 55.803 0.056 0.000 0.865 361 Q CB -0.098 28.662 28.738 0.038 0.000 0.922 361 Q HN 0.772 nan 8.270 nan 0.000 0.445 362 E N 0.405 120.640 120.200 0.058 0.000 2.072 362 E HA -0.150 4.198 4.350 -0.003 0.000 0.191 362 E C 1.834 178.478 176.600 0.073 0.000 0.985 362 E CA 1.055 57.485 56.400 0.050 0.000 0.801 362 E CB 0.010 29.734 29.700 0.040 0.000 0.750 362 E HN 0.291 nan 8.360 nan 0.000 0.452 363 E N 0.607 120.879 120.200 0.120 0.000 2.204 363 E HA -0.161 4.188 4.350 -0.003 0.000 0.194 363 E C 1.838 178.618 176.600 0.300 0.000 0.989 363 E CA 0.678 57.203 56.400 0.209 0.000 0.824 363 E CB -0.037 29.823 29.700 0.267 0.000 0.756 363 E HN 0.221 nan 8.360 nan 0.000 0.477 364 K N 0.938 121.466 120.400 0.213 0.000 2.001 364 K HA -0.147 4.171 4.320 -0.003 0.000 0.208 364 K C 1.396 178.050 176.600 0.089 0.000 1.048 364 K CA 1.535 57.947 56.287 0.208 0.000 0.932 364 K CB 0.058 32.663 32.500 0.175 0.000 0.715 364 K HN -0.059 nan 8.250 nan 0.000 0.437 365 D N 0.919 121.348 120.400 0.048 0.000 2.178 365 D HA -0.148 4.490 4.640 -0.003 0.000 0.201 365 D C 1.848 178.126 176.300 -0.037 0.000 0.980 365 D CA 0.919 54.914 54.000 -0.008 0.000 0.842 365 D CB 0.017 40.815 40.800 -0.003 0.000 0.948 365 D HN 0.325 nan 8.370 nan 0.000 0.472 366 E N -0.081 120.101 120.200 -0.030 0.000 2.072 366 E HA -0.127 4.221 4.350 -0.003 0.000 0.190 366 E C 2.154 178.645 176.600 -0.181 0.000 0.982 366 E CA 0.474 56.802 56.400 -0.120 0.000 0.803 366 E CB -0.387 29.216 29.700 -0.162 0.000 0.755 366 E HN 0.471 nan 8.360 nan 0.000 0.453 367 W N 1.139 122.362 121.300 -0.129 0.000 2.388 367 W HA -0.028 4.631 4.660 -0.002 0.000 0.294 367 W C 2.256 178.596 176.519 -0.298 0.000 1.212 367 W CA 0.517 57.755 57.345 -0.180 0.000 1.271 367 W CB -0.239 29.133 29.460 -0.146 0.000 1.126 367 W HN -0.003 nan 8.180 nan 0.000 0.535 368 I N 0.207 120.678 120.570 -0.165 0.000 2.202 368 I HA -0.300 3.868 4.170 -0.003 0.000 0.242 368 I C 2.150 178.185 176.117 -0.136 0.000 1.091 368 I CA 1.417 62.557 61.300 -0.266 0.000 1.368 368 I CB -0.499 37.331 38.000 -0.284 0.000 1.058 368 I HN -0.099 nan 8.210 nan 0.000 0.410 369 K N 0.432 120.767 120.400 -0.108 0.000 2.057 369 K HA -0.121 4.197 4.320 -0.003 0.000 0.207 369 K C 2.245 178.790 176.600 -0.091 0.000 1.049 369 K CA 1.685 57.919 56.287 -0.088 0.000 0.931 369 K CB -0.153 32.298 32.500 -0.082 0.000 0.714 369 K HN 0.181 nan 8.250 nan 0.000 0.440 370 S N 1.032 116.659 115.700 -0.122 0.000 2.368 370 S HA -0.054 4.414 4.470 -0.003 0.000 0.224 370 S C 1.972 176.535 174.600 -0.062 0.000 1.029 370 S CA 0.995 59.118 58.200 -0.129 0.000 0.988 370 S CB -0.176 62.872 63.200 -0.253 0.000 0.838 370 S HN 0.195 nan 8.310 nan 0.000 0.462 371 I N 1.609 122.164 120.570 -0.026 0.000 2.286 371 I HA -0.184 3.984 4.170 -0.003 0.000 0.245 371 I C 2.656 178.764 176.117 -0.015 0.000 1.104 371 I CA 0.992 62.300 61.300 0.014 0.000 1.397 371 I CB -0.467 37.554 38.000 0.035 0.000 1.072 371 I HN 0.292 nan 8.210 nan 0.000 0.417 372 Q N 0.970 120.746 119.800 -0.040 0.000 2.077 372 Q HA -0.234 4.104 4.340 -0.003 0.000 0.206 372 Q C 2.436 178.419 176.000 -0.028 0.000 0.989 372 Q CA 1.978 57.760 55.803 -0.034 0.000 0.853 372 Q CB -0.403 28.311 28.738 -0.040 0.000 0.907 372 Q HN 0.584 nan 8.270 nan 0.000 0.418 373 A N 0.697 123.497 122.820 -0.033 0.000 2.070 373 A HA -0.021 4.297 4.320 -0.003 0.000 0.220 373 A C 2.122 179.694 177.584 -0.021 0.000 1.159 373 A CA 1.404 53.424 52.037 -0.029 0.000 0.656 373 A CB -0.422 18.555 19.000 -0.039 0.000 0.800 373 A HN 0.390 nan 8.150 nan 0.000 0.453 374 A N -0.956 121.856 122.820 -0.014 0.000 2.132 374 A HA 0.290 4.609 4.320 -0.003 0.000 0.213 374 A C 1.918 179.502 177.584 0.000 0.000 1.154 374 A CA 1.078 53.114 52.037 -0.001 0.000 0.753 374 A CB -0.230 18.780 19.000 0.016 0.000 0.826 374 A HN 0.295 nan 8.150 nan 0.000 0.469 375 V N -0.280 119.630 119.914 -0.007 0.000 2.535 375 V HA -0.094 4.025 4.120 -0.003 0.000 0.246 375 V C 2.297 178.382 176.094 -0.014 0.000 1.045 375 V CA 1.605 63.897 62.300 -0.012 0.000 1.058 375 V CB -0.519 31.292 31.823 -0.021 0.000 0.689 375 V HN 0.489 nan 8.190 nan 0.000 0.461 376 S N 0.383 116.074 115.700 -0.015 0.000 2.159 376 S HA -0.044 4.424 4.470 -0.003 0.000 0.163 376 S C 0.889 175.483 174.600 -0.010 0.000 1.394 376 S CA 0.352 58.543 58.200 -0.014 0.000 2.434 376 S CB -0.334 62.857 63.200 -0.015 0.000 0.341 376 S HN 0.202 nan 8.310 nan 0.000 0.348 377 V N 3.262 123.170 119.914 -0.009 0.000 2.747 377 V HA 0.028 4.146 4.120 -0.003 0.000 0.240 377 V C 0.116 176.208 176.094 -0.004 0.000 1.001 377 V CA 0.791 63.087 62.300 -0.007 0.000 1.214 377 V CB -1.882 29.936 31.823 -0.008 0.000 1.074 377 V HN 0.542 nan 8.190 nan 0.000 0.481 378 D N 0.000 120.398 120.400 -0.004 0.000 6.856 378 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 378 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 378 D CB 0.000 40.800 40.800 0.001 0.000 0.688 378 D HN 0.000 nan 8.370 nan 0.000 0.683