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 1fhx_1_A DATA FIRST_RESID 264 DATA SEQUENCE NPDREGWLLK LGGRVKTWKR RWFILTDNCL YYFEYTTDKE PRGIIPLENL DATA SEQUENCE SIREVEDPRK PNCFELYNPS HKGQVIKACK TEADGRVVEG NHVVYRISAP DATA SEQUENCE SPEEKEEWXK SIKASISRDP FYD 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 264 N HA 0.000 nan 4.740 nan 0.000 0.220 264 N C 0.000 175.510 175.510 0.000 0.000 1.280 264 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 264 N CB 0.000 38.481 38.487 -0.009 0.000 1.341 265 P HA 0.190 nan 4.420 nan 0.000 0.272 265 P C 0.101 177.402 177.300 0.001 0.000 1.240 265 P CA 0.573 63.673 63.100 0.001 0.000 0.791 265 P CB 1.495 33.196 31.700 0.001 0.000 0.978 266 D N -0.248 120.153 120.400 0.002 0.000 2.760 266 D HA 0.074 4.714 4.640 0.000 0.000 0.285 266 D C 0.042 176.299 176.300 -0.071 0.000 1.178 266 D CA 0.318 54.307 54.000 -0.019 0.000 1.031 266 D CB 1.201 42.005 40.800 0.007 0.000 1.544 266 D HN 0.372 nan 8.370 nan 0.000 0.468 267 R N 0.202 120.656 120.500 -0.076 0.000 2.594 267 R HA 0.412 4.752 4.340 0.000 0.000 0.265 267 R C -1.635 174.574 176.300 -0.152 0.000 1.070 267 R CA -0.417 55.542 56.100 -0.234 0.000 0.909 267 R CB 1.938 31.946 30.300 -0.487 0.000 1.243 267 R HN -0.092 nan 8.270 nan 0.000 0.455 268 E N 1.029 121.094 120.200 -0.225 0.000 2.390 268 E HA 0.703 5.053 4.350 0.000 0.000 0.277 268 E C -1.117 175.300 176.600 -0.304 0.000 0.939 268 E CA -1.128 55.143 56.400 -0.215 0.000 0.769 268 E CB 2.558 32.153 29.700 -0.174 0.000 1.251 268 E HN 0.793 nan 8.360 nan 0.000 0.450 269 G N 0.606 109.030 108.800 -0.627 0.000 2.340 269 G HA2 0.247 4.207 3.960 0.000 0.000 0.298 269 G HA3 0.247 4.207 3.960 0.000 0.000 0.298 269 G C -1.982 172.812 174.900 -0.176 0.000 1.498 269 G CA -1.122 43.819 45.100 -0.266 0.000 0.847 269 G HN 0.329 nan 8.290 nan 0.000 0.594 270 W N -0.322 121.176 121.300 0.331 0.000 2.184 270 W HA 0.747 5.407 4.660 -0.000 0.000 0.338 270 W C 0.578 177.228 176.519 0.218 0.000 1.257 270 W CA -0.316 57.260 57.345 0.385 0.000 1.243 270 W CB 1.009 30.724 29.460 0.426 0.000 1.122 270 W HN 0.392 nan 8.180 nan 0.000 0.585 271 L N 1.617 123.123 121.223 0.473 0.000 2.671 271 L HA 0.479 4.819 4.340 0.000 0.000 0.259 271 L C -1.063 175.933 176.870 0.210 0.000 1.021 271 L CA -1.199 53.705 54.840 0.108 0.000 0.871 271 L CB 1.780 43.532 42.059 -0.511 0.000 1.472 271 L HN 0.183 nan 8.230 nan 0.000 0.410 272 L N 2.088 123.376 121.223 0.109 0.000 2.313 272 L HA 0.548 4.888 4.340 0.000 0.000 0.283 272 L C -0.688 176.339 176.870 0.261 0.000 1.013 272 L CA -0.494 54.500 54.840 0.258 0.000 0.816 272 L CB 1.781 43.998 42.059 0.262 0.000 1.236 272 L HN 0.533 nan 8.230 nan 0.000 0.419 273 K N 2.954 123.475 120.400 0.201 0.000 2.375 273 K HA 0.695 5.015 4.320 0.000 0.000 0.249 273 K C -1.312 175.092 176.600 -0.327 0.000 0.942 273 K CA -0.962 55.279 56.287 -0.075 0.000 0.806 273 K CB 2.591 35.071 32.500 -0.034 0.000 1.227 273 K HN 0.275 nan 8.250 nan 0.000 0.430 274 L N 2.042 122.792 121.223 -0.789 0.000 2.334 274 L HA 0.470 4.810 4.340 0.000 0.000 0.277 274 L C 0.498 177.107 176.870 -0.436 0.000 1.075 274 L CA 0.482 54.726 54.840 -0.995 0.000 0.804 274 L CB 1.324 42.568 42.059 -1.358 0.000 1.174 274 L HN 0.930 nan 8.230 nan 0.000 0.438 275 G N 2.462 111.054 108.800 -0.347 0.000 2.590 275 G HA2 0.369 4.329 3.960 0.000 0.000 0.276 275 G HA3 0.369 4.329 3.960 0.000 0.000 0.276 275 G C 0.459 174.997 174.900 -0.603 0.000 1.337 275 G CA 0.004 44.970 45.100 -0.223 0.000 1.030 275 G HN 0.985 nan 8.290 nan 0.000 0.534 276 G N -1.225 107.205 108.800 -0.616 0.000 2.571 276 G HA2 0.068 4.029 3.960 0.000 0.000 0.225 276 G HA3 0.068 4.029 3.960 0.000 0.000 0.225 276 G C 1.625 176.278 174.900 -0.411 0.000 1.731 276 G CA 0.157 44.710 45.100 -0.912 0.000 0.858 276 G HN 0.493 nan 8.290 nan 0.000 0.611 277 R N -0.364 120.002 120.500 -0.224 0.000 2.082 277 R HA -0.001 4.340 4.340 0.000 0.000 0.234 277 R C 0.618 176.837 176.300 -0.135 0.000 1.136 277 R CA 0.752 56.766 56.100 -0.143 0.000 0.935 277 R CB -0.662 29.589 30.300 -0.081 0.000 0.842 277 R HN 0.203 nan 8.270 nan 0.000 0.430 278 V N 3.408 123.253 119.914 -0.116 0.000 2.461 278 V HA 0.062 4.182 4.120 0.000 0.000 0.275 278 V C 0.044 176.056 176.094 -0.137 0.000 1.047 278 V CA -0.300 61.944 62.300 -0.093 0.000 0.955 278 V CB 1.443 33.236 31.823 -0.050 0.000 0.988 278 V HN 0.174 nan 8.190 nan 0.000 0.471 279 K N 4.110 124.434 120.400 -0.126 0.000 2.222 279 K HA 0.322 4.642 4.320 0.000 0.000 0.243 279 K C 0.041 176.580 176.600 -0.102 0.000 1.160 279 K CA -0.126 56.059 56.287 -0.170 0.000 1.090 279 K CB 0.013 32.429 32.500 -0.140 0.000 1.694 279 K HN 0.792 nan 8.250 nan 0.000 0.361 280 T N -1.568 112.920 114.554 -0.109 0.000 2.861 280 T HA 0.492 4.842 4.350 0.000 0.000 0.287 280 T C -0.532 174.164 174.700 -0.007 0.000 1.003 280 T CA -0.865 61.246 62.100 0.018 0.000 0.977 280 T CB 0.897 69.789 68.868 0.041 0.000 0.996 280 T HN 0.285 nan 8.240 nan 0.000 0.448 281 W N 2.089 123.385 121.300 -0.006 0.000 2.315 281 W HA 0.574 5.234 4.660 -0.000 0.000 0.316 281 W C 0.433 176.965 176.519 0.022 0.000 1.211 281 W CA -0.663 56.683 57.345 0.001 0.000 1.201 281 W CB 0.835 30.287 29.460 -0.013 0.000 1.184 281 W HN 0.263 nan 8.180 nan 0.000 0.544 282 K N 3.080 123.623 120.400 0.237 0.000 2.397 282 K HA 0.319 4.639 4.320 0.000 0.000 0.253 282 K C -0.419 176.313 176.600 0.221 0.000 0.932 282 K CA -1.260 55.137 56.287 0.183 0.000 0.795 282 K CB 2.119 34.702 32.500 0.138 0.000 1.159 282 K HN 0.462 nan 8.250 nan 0.000 0.424 283 R N 3.215 123.829 120.500 0.190 0.000 2.316 283 R HA 0.151 4.491 4.340 0.000 0.000 0.314 283 R C -0.512 176.010 176.300 0.371 0.000 1.069 283 R CA 0.033 56.275 56.100 0.238 0.000 0.959 283 R CB 0.417 30.765 30.300 0.080 0.000 0.987 283 R HN 0.421 nan 8.270 nan 0.000 0.446 284 R N 4.004 124.849 120.500 0.575 0.000 2.673 284 R HA 0.171 4.511 4.340 0.000 0.000 0.281 284 R C -0.921 175.826 176.300 0.745 0.000 0.991 284 R CA -0.653 55.806 56.100 0.598 0.000 0.896 284 R CB 1.556 32.034 30.300 0.297 0.000 1.201 284 R HN 0.692 nan 8.270 nan 0.000 0.457 285 W N 4.915 126.342 121.300 0.212 0.000 2.335 285 W HA 0.305 4.965 4.660 0.000 0.000 0.306 285 W C -1.388 175.138 176.519 0.013 0.000 1.216 285 W CA -0.205 56.991 57.345 -0.248 0.000 1.237 285 W CB 0.433 29.483 29.460 -0.684 0.000 1.243 285 W HN 0.362 nan 8.180 nan 0.000 0.493 286 F N 6.045 125.686 119.950 -0.515 0.000 2.458 286 F HA 0.529 5.057 4.527 0.000 0.000 0.330 286 F C 0.236 175.874 175.800 -0.270 0.000 1.082 286 F CA -0.775 57.059 58.000 -0.276 0.000 0.995 286 F CB 1.374 40.134 39.000 -0.400 0.000 1.170 286 F HN 0.028 nan 8.300 nan 0.000 0.478 287 I N 4.242 124.943 120.570 0.217 0.000 2.500 287 I HA 0.291 4.462 4.170 0.000 0.000 0.286 287 I C -1.355 174.984 176.117 0.370 0.000 1.063 287 I CA -0.572 60.877 61.300 0.249 0.000 1.062 287 I CB 2.150 40.292 38.000 0.237 0.000 1.223 287 I HN 0.390 nan 8.210 nan 0.000 0.435 288 L N 7.055 128.492 121.223 0.356 0.000 2.262 288 L HA 0.659 4.999 4.340 0.000 0.000 0.288 288 L C -1.029 175.967 176.870 0.210 0.000 1.035 288 L CA 0.340 55.374 54.840 0.324 0.000 0.820 288 L CB 1.025 43.317 42.059 0.389 0.000 1.204 288 L HN 0.604 nan 8.230 nan 0.000 0.424 289 T N 2.171 116.863 114.554 0.229 0.000 2.982 289 T HA 0.253 4.603 4.350 0.000 0.000 0.321 289 T C -0.991 173.804 174.700 0.158 0.000 1.229 289 T CA -0.506 61.688 62.100 0.157 0.000 1.044 289 T CB 1.618 70.552 68.868 0.110 0.000 1.184 289 T HN 0.667 nan 8.240 nan 0.000 0.477 290 D N 1.927 122.386 120.400 0.098 0.000 2.723 290 D HA -0.171 4.469 4.640 0.000 0.000 0.236 290 D C 0.515 176.854 176.300 0.065 0.000 1.138 290 D CA 1.306 55.353 54.000 0.078 0.000 0.676 290 D CB -1.436 39.415 40.800 0.085 0.000 1.069 290 D HN 0.861 nan 8.370 nan 0.000 0.430 291 N N -1.659 117.079 118.700 0.063 0.000 2.735 291 N HA -0.238 4.502 4.740 0.000 0.000 0.248 291 N C -1.434 174.089 175.510 0.021 0.000 1.083 291 N CA 1.308 54.383 53.050 0.042 0.000 0.703 291 N CB -1.105 37.400 38.487 0.030 0.000 1.005 291 N HN 0.570 nan 8.380 nan 0.000 0.550 292 C N 0.365 119.696 119.300 0.052 0.000 2.482 292 C HA 0.657 5.117 4.460 0.000 0.000 0.317 292 C C -0.325 174.686 174.990 0.036 0.000 1.197 292 C CA -1.142 57.861 59.018 -0.024 0.000 1.432 292 C CB 1.086 28.805 27.740 -0.035 0.000 2.062 292 C HN 0.425 nan 8.230 nan 0.000 0.471 293 L N 4.846 126.029 121.223 -0.067 0.000 2.276 293 L HA 0.571 4.911 4.340 0.000 0.000 0.286 293 L C -1.075 175.783 176.870 -0.021 0.000 1.024 293 L CA 0.086 54.965 54.840 0.065 0.000 0.826 293 L CB -0.098 41.995 42.059 0.057 0.000 1.211 293 L HN 0.602 nan 8.230 nan 0.000 0.422 294 Y N 4.857 125.166 120.300 0.015 0.000 2.376 294 Y HA 0.578 5.128 4.550 0.000 0.000 0.325 294 Y C -0.543 175.164 175.900 -0.322 0.000 1.199 294 Y CA -0.229 57.753 58.100 -0.196 0.000 1.206 294 Y CB 1.340 39.715 38.460 -0.141 0.000 1.229 294 Y HN 0.566 nan 8.280 nan 0.000 0.480 295 Y N -0.032 119.850 120.300 -0.698 0.000 2.441 295 Y HA 0.767 5.318 4.550 0.000 0.000 0.334 295 Y C -2.091 173.374 175.900 -0.725 0.000 1.061 295 Y CA -1.995 55.554 58.100 -0.918 0.000 1.032 295 Y CB 0.789 38.296 38.460 -1.589 0.000 1.266 295 Y HN 0.332 nan 8.280 nan 0.000 0.441 296 F N 1.090 121.005 119.950 -0.058 0.000 2.613 296 F HA 0.479 5.006 4.527 0.000 0.000 0.342 296 F C 1.349 177.201 175.800 0.087 0.000 1.066 296 F CA -1.282 56.729 58.000 0.018 0.000 1.002 296 F CB 1.830 40.895 39.000 0.108 0.000 1.319 296 F HN 0.717 nan 8.300 nan 0.000 0.495 297 E N -0.490 119.841 120.200 0.220 0.000 2.250 297 E HA 0.057 4.407 4.350 0.000 0.000 0.192 297 E C -1.001 175.491 176.600 -0.180 0.000 0.986 297 E CA 0.754 57.127 56.400 -0.046 0.000 0.849 297 E CB 0.327 29.877 29.700 -0.251 0.000 0.797 297 E HN 0.584 nan 8.360 nan 0.000 0.482 298 Y N -1.464 119.049 120.300 0.355 0.000 2.544 298 Y HA 0.081 4.631 4.550 0.000 0.000 0.342 298 Y C 1.205 177.059 175.900 -0.076 0.000 1.062 298 Y CA -0.517 57.733 58.100 0.251 0.000 1.023 298 Y CB 1.667 40.221 38.460 0.156 0.000 1.308 298 Y HN -0.132 nan 8.280 nan 0.000 0.457 299 T N -4.145 110.250 114.554 -0.265 0.000 2.897 299 T HA -0.176 4.174 4.350 0.000 0.000 0.271 299 T C 1.247 175.679 174.700 -0.446 0.000 1.084 299 T CA 1.906 63.493 62.100 -0.855 0.000 1.123 299 T CB -0.503 67.639 68.868 -1.210 0.000 0.865 299 T HN 0.816 nan 8.240 nan 0.000 0.496 300 T N -2.048 112.387 114.554 -0.198 0.000 3.069 300 T HA 0.212 4.562 4.350 0.000 0.000 0.252 300 T C 0.120 174.774 174.700 -0.076 0.000 1.053 300 T CA -0.549 61.462 62.100 -0.147 0.000 0.964 300 T CB -0.323 68.481 68.868 -0.106 0.000 1.005 300 T HN 0.158 nan 8.240 nan 0.000 0.532 301 D N 2.102 122.499 120.400 -0.004 0.000 2.506 301 D HA 0.121 4.761 4.640 0.000 0.000 0.234 301 D C 1.045 177.367 176.300 0.037 0.000 1.143 301 D CA 0.306 54.372 54.000 0.111 0.000 0.871 301 D CB 0.913 41.890 40.800 0.295 0.000 1.190 301 D HN 0.230 nan 8.370 nan 0.000 0.459 302 K N 1.070 121.521 120.400 0.084 0.000 2.243 302 K HA 0.039 4.359 4.320 0.000 0.000 0.201 302 K C 0.038 176.721 176.600 0.138 0.000 1.051 302 K CA 0.649 56.974 56.287 0.064 0.000 0.970 302 K CB 0.336 32.865 32.500 0.048 0.000 0.755 302 K HN 0.493 nan 8.250 nan 0.000 0.465 303 E N 0.904 121.232 120.200 0.213 0.000 2.293 303 E HA 0.232 4.582 4.350 0.000 0.000 0.270 303 E C -2.697 174.054 176.600 0.253 0.000 0.879 303 E CA -2.420 54.113 56.400 0.222 0.000 0.756 303 E CB 2.018 31.779 29.700 0.101 0.000 1.208 303 E HN -0.071 nan 8.360 nan 0.000 0.428 304 P HA 0.012 nan 4.420 nan 0.000 0.268 304 P C 0.081 177.108 177.300 -0.454 0.000 1.204 304 P CA -0.070 62.692 63.100 -0.563 0.000 0.768 304 P CB 1.292 32.748 31.700 -0.406 0.000 0.842 305 R N 2.886 123.011 120.500 -0.624 0.000 2.153 305 R HA 0.191 4.531 4.340 0.000 0.000 0.218 305 R C 0.777 176.654 176.300 -0.705 0.000 1.072 305 R CA 1.274 57.086 56.100 -0.481 0.000 0.990 305 R CB -0.449 29.649 30.300 -0.337 0.000 0.889 305 R HN 0.720 nan 8.270 nan 0.000 0.452 306 G N -0.962 107.086 108.800 -1.253 0.000 2.698 306 G HA2 0.563 4.523 3.960 0.000 0.000 0.293 306 G HA3 0.563 4.523 3.960 0.000 0.000 0.293 306 G C -1.597 172.739 174.900 -0.940 0.000 1.437 306 G CA -0.706 43.712 45.100 -1.137 0.000 0.852 306 G HN 0.055 nan 8.290 nan 0.000 0.499 307 I N 0.648 120.907 120.570 -0.519 0.000 2.534 307 I HA 0.428 4.598 4.170 0.000 0.000 0.288 307 I C -0.910 175.009 176.117 -0.330 0.000 1.077 307 I CA -0.683 60.307 61.300 -0.516 0.000 1.051 307 I CB 2.442 40.105 38.000 -0.562 0.000 1.234 307 I HN 0.240 nan 8.210 nan 0.000 0.425 308 I N 7.660 128.040 120.570 -0.317 0.000 2.411 308 I HA 0.321 4.491 4.170 0.000 0.000 0.284 308 I C -2.388 173.603 176.117 -0.210 0.000 1.012 308 I CA -1.843 59.295 61.300 -0.271 0.000 1.119 308 I CB 1.909 39.681 38.000 -0.380 0.000 1.261 308 I HN 0.233 nan 8.210 nan 0.000 0.448 309 P HA 0.173 nan 4.420 nan 0.000 0.281 309 P C 0.408 177.659 177.300 -0.082 0.000 1.286 309 P CA -0.177 62.852 63.100 -0.118 0.000 0.772 309 P CB 1.206 32.843 31.700 -0.105 0.000 0.862 310 L N 1.494 122.682 121.223 -0.059 0.000 2.552 310 L HA 0.062 4.402 4.340 0.000 0.000 0.227 310 L C 1.452 178.315 176.870 -0.011 0.000 1.146 310 L CA 0.378 55.197 54.840 -0.035 0.000 0.858 310 L CB -0.485 41.565 42.059 -0.015 0.000 0.969 310 L HN 0.427 nan 8.230 nan 0.000 0.451 311 E N 1.425 121.619 120.200 -0.010 0.000 2.414 311 E HA -0.115 4.235 4.350 0.000 0.000 0.263 311 E C 0.156 176.761 176.600 0.008 0.000 1.000 311 E CA 0.040 56.450 56.400 0.016 0.000 0.914 311 E CB 0.270 29.965 29.700 -0.010 0.000 0.948 311 E HN 0.226 nan 8.360 nan 0.000 0.444 312 N N 2.013 120.726 118.700 0.021 0.000 2.782 312 N HA -0.204 4.536 4.740 0.000 0.000 0.251 312 N C -0.915 174.575 175.510 -0.033 0.000 1.101 312 N CA 0.896 53.940 53.050 -0.011 0.000 0.764 312 N CB -1.249 37.240 38.487 0.003 0.000 1.122 312 N HN 0.413 nan 8.380 nan 0.000 0.561 313 L N -0.503 120.692 121.223 -0.046 0.000 2.271 313 L HA 0.664 5.004 4.340 0.000 0.000 0.265 313 L C 0.342 177.099 176.870 -0.189 0.000 1.013 313 L CA -0.604 54.160 54.840 -0.127 0.000 0.820 313 L CB 2.052 44.058 42.059 -0.088 0.000 1.352 313 L HN -0.108 nan 8.230 nan 0.000 0.443 314 S N 0.166 115.621 115.700 -0.409 0.000 2.541 314 S HA 0.630 5.100 4.470 0.000 0.000 0.271 314 S C -0.794 173.609 174.600 -0.328 0.000 1.133 314 S CA -0.547 57.423 58.200 -0.384 0.000 0.876 314 S CB 2.076 65.016 63.200 -0.434 0.000 1.105 314 S HN 0.311 nan 8.310 nan 0.000 0.470 315 I N 2.620 123.165 120.570 -0.042 0.000 2.664 315 I HA 0.681 4.851 4.170 0.000 0.000 0.308 315 I C 0.136 176.415 176.117 0.270 0.000 0.984 315 I CA -0.776 60.585 61.300 0.101 0.000 1.213 315 I CB 1.344 39.306 38.000 -0.063 0.000 1.379 315 I HN 0.614 nan 8.210 nan 0.000 0.501 316 R N 2.903 123.590 120.500 0.311 0.000 2.579 316 R HA 0.335 4.675 4.340 0.000 0.000 0.260 316 R C -1.331 175.096 176.300 0.212 0.000 1.103 316 R CA -0.827 55.421 56.100 0.247 0.000 0.942 316 R CB 1.414 31.852 30.300 0.231 0.000 1.251 316 R HN 0.673 nan 8.270 nan 0.000 0.450 317 E N 2.556 122.850 120.200 0.156 0.000 2.392 317 E HA 0.269 4.619 4.350 0.000 0.000 0.264 317 E C -0.403 176.265 176.600 0.112 0.000 1.024 317 E CA -0.432 56.060 56.400 0.154 0.000 0.903 317 E CB 1.063 30.829 29.700 0.110 0.000 0.963 317 E HN 0.486 nan 8.360 nan 0.000 0.432 318 V N 0.318 120.299 119.914 0.111 0.000 3.181 318 V HA 0.583 4.704 4.120 0.000 0.000 0.308 318 V C -1.250 174.880 176.094 0.060 0.000 1.214 318 V CA -0.999 61.343 62.300 0.070 0.000 1.053 318 V CB 1.965 33.829 31.823 0.067 0.000 1.069 318 V HN 0.749 nan 8.190 nan 0.000 0.441 319 E N 1.156 121.382 120.200 0.042 0.000 2.191 319 E HA 0.479 4.829 4.350 0.000 0.000 0.263 319 E C -1.522 175.100 176.600 0.037 0.000 0.881 319 E CA -0.480 55.940 56.400 0.034 0.000 0.757 319 E CB 2.223 31.936 29.700 0.022 0.000 1.147 319 E HN 0.813 nan 8.360 nan 0.000 0.414 320 D N 3.669 124.090 120.400 0.036 0.000 2.248 320 D HA 0.205 4.845 4.640 0.000 0.000 0.246 320 D C -1.831 174.476 176.300 0.011 0.000 1.027 320 D CA -2.055 51.975 54.000 0.050 0.000 0.853 320 D CB 1.940 42.798 40.800 0.098 0.000 1.243 320 D HN 0.228 nan 8.370 nan 0.000 0.462 321 P HA 0.164 nan 4.420 nan 0.000 0.255 321 P C 0.179 177.462 177.300 -0.029 0.000 1.427 321 P CA 0.138 63.236 63.100 -0.002 0.000 0.863 321 P CB 0.395 32.103 31.700 0.012 0.000 1.444 322 R N -1.874 118.583 120.500 -0.071 0.000 2.771 322 R HA 0.268 4.608 4.340 0.000 0.000 0.177 322 R C 0.005 176.135 176.300 -0.283 0.000 0.937 322 R CA -0.352 55.656 56.100 -0.153 0.000 1.536 322 R CB 0.163 30.380 30.300 -0.138 0.000 1.696 322 R HN -0.108 nan 8.270 nan 0.000 0.550 323 K N 2.430 122.626 120.400 -0.339 0.000 2.427 323 K HA 0.502 4.822 4.320 0.000 0.000 0.252 323 K C -2.794 173.674 176.600 -0.219 0.000 0.931 323 K CA -2.049 53.989 56.287 -0.416 0.000 0.793 323 K CB 2.937 34.903 32.500 -0.890 0.000 1.211 323 K HN -0.089 nan 8.250 nan 0.000 0.426 324 P HA 0.295 nan 4.420 nan 0.000 0.284 324 P C -0.565 176.708 177.300 -0.044 0.000 1.287 324 P CA -0.381 62.676 63.100 -0.072 0.000 0.824 324 P CB 0.558 32.227 31.700 -0.052 0.000 1.180 325 N N -2.708 115.995 118.700 0.005 0.000 2.754 325 N HA -0.115 4.625 4.740 0.000 0.000 0.248 325 N C -0.285 175.254 175.510 0.048 0.000 1.093 325 N CA 0.533 53.612 53.050 0.049 0.000 0.699 325 N CB -2.231 36.289 38.487 0.055 0.000 1.016 325 N HN 0.401 nan 8.380 nan 0.000 0.552 326 C N 0.489 119.807 119.300 0.031 0.000 2.403 326 C HA 0.848 5.308 4.460 0.000 0.000 0.361 326 C C 0.608 175.662 174.990 0.107 0.000 1.274 326 C CA -0.434 58.572 59.018 -0.020 0.000 2.433 326 C CB 0.186 27.942 27.740 0.027 0.000 2.323 326 C HN 0.444 nan 8.230 nan 0.000 0.614 327 F N -1.216 118.777 119.950 0.070 0.000 2.741 327 F HA 0.713 5.240 4.527 0.000 0.000 0.311 327 F C -1.156 174.686 175.800 0.070 0.000 1.149 327 F CA -1.110 56.929 58.000 0.066 0.000 0.930 327 F CB 0.734 39.768 39.000 0.056 0.000 1.312 327 F HN 0.528 nan 8.300 nan 0.000 0.450 328 E N 1.294 121.779 120.200 0.475 0.000 2.392 328 E HA 0.706 5.057 4.350 0.000 0.000 0.269 328 E C -1.692 175.172 176.600 0.440 0.000 0.924 328 E CA -1.116 55.501 56.400 0.362 0.000 0.784 328 E CB 3.299 33.137 29.700 0.231 0.000 1.292 328 E HN 0.610 nan 8.360 nan 0.000 0.447 329 L N 2.364 123.806 121.223 0.365 0.000 2.341 329 L HA 0.597 4.937 4.340 0.000 0.000 0.278 329 L C -1.025 176.036 176.870 0.318 0.000 1.005 329 L CA -0.881 54.119 54.840 0.267 0.000 0.818 329 L CB 0.628 42.806 42.059 0.199 0.000 1.259 329 L HN 0.621 nan 8.230 nan 0.000 0.418 330 Y N 0.585 120.961 120.300 0.126 0.000 2.670 330 Y HA 0.404 4.954 4.550 0.000 0.000 0.334 330 Y C -1.261 174.695 175.900 0.094 0.000 1.185 330 Y CA -1.279 56.883 58.100 0.104 0.000 1.053 330 Y CB 1.681 40.187 38.460 0.077 0.000 1.298 330 Y HN 0.504 nan 8.280 nan 0.000 0.459 331 N N 2.063 120.842 118.700 0.133 0.000 2.501 331 N HA 0.360 5.100 4.740 0.000 0.000 0.245 331 N C -2.334 173.269 175.510 0.155 0.000 0.974 331 N CA -2.191 50.891 53.050 0.053 0.000 0.941 331 N CB 1.562 40.130 38.487 0.135 0.000 1.122 331 N HN 0.397 nan 8.380 nan 0.000 0.507 332 P HA -0.174 nan 4.420 nan 0.000 0.216 332 P C 0.890 178.220 177.300 0.049 0.000 1.157 332 P CA 1.332 64.528 63.100 0.160 0.000 0.880 332 P CB 0.286 32.025 31.700 0.065 0.000 0.791 333 S N -2.124 113.551 115.700 -0.042 0.000 2.399 333 S HA -0.146 4.324 4.470 0.000 0.000 0.231 333 S C 0.499 174.805 174.600 -0.490 0.000 1.022 333 S CA 1.349 59.391 58.200 -0.263 0.000 0.983 333 S CB -0.936 62.083 63.200 -0.301 0.000 0.803 333 S HN 0.427 nan 8.310 nan 0.000 0.480 334 H N 0.925 120.022 119.070 0.044 0.000 2.439 334 H HA 0.336 4.892 4.556 0.000 0.000 0.230 334 H C -0.726 174.636 175.328 0.057 0.000 1.420 334 H CA -0.670 55.403 56.048 0.040 0.000 1.305 334 H CB 0.124 29.903 29.762 0.028 0.000 1.667 334 H HN 0.128 nan 8.280 nan 0.000 0.515 335 K N 0.371 120.845 120.400 0.123 0.000 2.561 335 K HA 0.119 4.439 4.320 0.000 0.000 0.280 335 K C 1.171 177.823 176.600 0.087 0.000 0.975 335 K CA 1.036 57.388 56.287 0.108 0.000 1.024 335 K CB 0.283 32.820 32.500 0.061 0.000 0.883 335 K HN 0.799 nan 8.250 nan 0.000 0.496 336 G N 1.093 109.935 108.800 0.070 0.000 2.166 336 G HA2 -0.348 3.612 3.960 0.000 0.000 0.260 336 G HA3 -0.348 3.612 3.960 0.000 0.000 0.260 336 G C -0.028 174.899 174.900 0.045 0.000 0.986 336 G CA 0.631 45.757 45.100 0.042 0.000 0.683 336 G HN 0.663 nan 8.290 nan 0.000 0.527 337 Q N -0.008 119.835 119.800 0.072 0.000 2.309 337 Q HA 0.585 4.925 4.340 0.000 0.000 0.264 337 Q C 0.329 176.352 176.000 0.039 0.000 1.008 337 Q CA -0.846 54.988 55.803 0.052 0.000 0.853 337 Q CB 1.900 30.681 28.738 0.072 0.000 1.314 337 Q HN 0.197 nan 8.270 nan 0.000 0.448 338 V N 4.906 124.828 119.914 0.013 0.000 2.599 338 V HA 0.003 4.123 4.120 0.000 0.000 0.300 338 V C 0.539 176.652 176.094 0.032 0.000 1.034 338 V CA 0.408 62.718 62.300 0.016 0.000 1.115 338 V CB 0.108 31.933 31.823 0.004 0.000 0.934 338 V HN 0.669 nan 8.190 nan 0.000 0.485 339 I N 5.150 125.763 120.570 0.073 0.000 2.496 339 I HA 0.169 4.339 4.170 0.000 0.000 0.285 339 I C 0.733 176.906 176.117 0.093 0.000 1.080 339 I CA -0.200 61.163 61.300 0.106 0.000 1.404 339 I CB 0.417 38.546 38.000 0.215 0.000 1.403 339 I HN 0.556 nan 8.210 nan 0.000 0.539 340 K N 6.102 126.526 120.400 0.039 0.000 2.382 340 K HA 0.473 4.793 4.320 0.000 0.000 0.286 340 K C -0.291 176.314 176.600 0.009 0.000 1.062 340 K CA -0.080 56.213 56.287 0.011 0.000 1.000 340 K CB 0.485 32.971 32.500 -0.024 0.000 0.954 340 K HN 0.736 nan 8.250 nan 0.000 0.470 341 A N 2.467 125.297 122.820 0.016 0.000 2.594 341 A HA 0.587 4.907 4.320 0.000 0.000 0.291 341 A C -1.258 176.303 177.584 -0.038 0.000 1.105 341 A CA -0.822 51.204 52.037 -0.019 0.000 0.694 341 A CB 1.269 20.290 19.000 0.035 0.000 1.291 341 A HN 0.730 nan 8.150 nan 0.000 0.410 342 C N 1.007 120.251 119.300 -0.092 0.000 2.345 342 C HA 0.802 5.262 4.460 0.000 0.000 0.323 342 C C -0.059 174.852 174.990 -0.132 0.000 1.276 342 C CA -0.587 58.369 59.018 -0.103 0.000 1.543 342 C CB 0.302 27.963 27.740 -0.132 0.000 2.211 342 C HN 0.944 nan 8.230 nan 0.000 0.493 343 K N 0.574 120.920 120.400 -0.091 0.000 2.508 343 K HA 0.830 5.150 4.320 0.000 0.000 0.260 343 K C -0.794 175.756 176.600 -0.083 0.000 0.949 343 K CA -0.332 55.892 56.287 -0.105 0.000 0.834 343 K CB 1.132 33.629 32.500 -0.005 0.000 1.365 343 K HN 0.581 nan 8.250 nan 0.000 0.437 344 T N -0.728 113.765 114.554 -0.101 0.000 2.823 344 T HA 0.401 4.751 4.350 0.000 0.000 0.279 344 T C -0.267 174.416 174.700 -0.029 0.000 0.998 344 T CA -1.022 61.040 62.100 -0.063 0.000 0.994 344 T CB 1.260 70.083 68.868 -0.075 0.000 0.960 344 T HN 0.514 nan 8.240 nan 0.000 0.448 345 E N 1.238 121.433 120.200 -0.009 0.000 2.397 345 E HA 0.342 4.692 4.350 0.000 0.000 0.254 345 E C 1.641 178.249 176.600 0.012 0.000 1.231 345 E CA -0.195 56.211 56.400 0.008 0.000 0.954 345 E CB 0.434 30.139 29.700 0.010 0.000 1.024 345 E HN 0.809 nan 8.360 nan 0.000 0.481 346 A N 1.445 124.278 122.820 0.022 0.000 1.948 346 A HA -0.222 4.098 4.320 0.000 0.000 0.220 346 A C 1.476 179.076 177.584 0.028 0.000 1.177 346 A CA 2.233 54.288 52.037 0.029 0.000 0.636 346 A CB -0.513 18.507 19.000 0.033 0.000 0.815 346 A HN 0.653 nan 8.150 nan 0.000 0.449 347 D N -2.197 118.216 120.400 0.021 0.000 2.349 347 D HA 0.223 4.863 4.640 0.000 0.000 0.224 347 D C 1.173 177.482 176.300 0.016 0.000 1.029 347 D CA 1.158 55.170 54.000 0.020 0.000 0.879 347 D CB -0.426 40.383 40.800 0.016 0.000 0.906 347 D HN 0.888 nan 8.370 nan 0.000 0.528 348 G N 1.039 109.846 108.800 0.011 0.000 2.176 348 G HA2 -0.302 3.658 3.960 0.000 0.000 0.232 348 G HA3 -0.302 3.658 3.960 0.000 0.000 0.232 348 G C 0.289 175.187 174.900 -0.005 0.000 0.986 348 G CA 0.029 45.132 45.100 0.003 0.000 0.643 348 G HN 0.627 nan 8.290 nan 0.000 0.522 349 R N 0.752 121.250 120.500 -0.003 0.000 2.489 349 R HA 0.429 4.770 4.340 0.000 0.000 0.287 349 R C 0.278 176.570 176.300 -0.014 0.000 1.053 349 R CA -0.170 55.927 56.100 -0.006 0.000 1.036 349 R CB 0.491 30.791 30.300 -0.001 0.000 0.966 349 R HN 0.080 nan 8.270 nan 0.000 0.432 350 V N 6.143 126.046 119.914 -0.018 0.000 2.455 350 V HA 0.238 4.358 4.120 0.000 0.000 0.273 350 V C 0.060 176.142 176.094 -0.021 0.000 1.045 350 V CA -0.108 62.176 62.300 -0.027 0.000 0.976 350 V CB 1.144 32.950 31.823 -0.029 0.000 0.993 350 V HN 0.560 nan 8.190 nan 0.000 0.475 351 V N 3.627 123.528 119.914 -0.022 0.000 3.159 351 V HA 0.459 4.579 4.120 0.000 0.000 0.308 351 V C -0.224 175.863 176.094 -0.013 0.000 1.190 351 V CA -0.988 61.304 62.300 -0.013 0.000 1.037 351 V CB 2.501 34.323 31.823 -0.002 0.000 1.060 351 V HN 0.755 nan 8.190 nan 0.000 0.437 352 E N 1.208 121.404 120.200 -0.006 0.000 2.373 352 E HA 0.354 4.704 4.350 0.000 0.000 0.263 352 E C 0.311 176.924 176.600 0.022 0.000 1.073 352 E CA 0.166 56.565 56.400 -0.001 0.000 0.894 352 E CB 1.498 31.196 29.700 -0.003 0.000 1.008 352 E HN 0.890 nan 8.360 nan 0.000 0.420 353 G N 1.307 110.132 108.800 0.041 0.000 2.606 353 G HA2 0.045 4.005 3.960 0.000 0.000 0.252 353 G HA3 0.045 4.005 3.960 0.000 0.000 0.252 353 G C 0.324 175.278 174.900 0.090 0.000 1.206 353 G CA -0.363 44.789 45.100 0.088 0.000 0.861 353 G HN 0.500 nan 8.290 nan 0.000 0.561 354 N N -0.570 118.218 118.700 0.147 0.000 2.433 354 N HA 0.078 4.819 4.740 0.000 0.000 0.270 354 N C -0.538 174.993 175.510 0.036 0.000 1.354 354 N CA -0.134 52.958 53.050 0.071 0.000 0.889 354 N CB 0.508 39.007 38.487 0.020 0.000 1.285 354 N HN 0.550 nan 8.380 nan 0.000 0.503 355 H N 0.060 118.992 119.070 -0.229 0.000 2.489 355 H HA 0.210 4.766 4.556 0.000 0.000 0.322 355 H C 0.978 176.170 175.328 -0.226 0.000 1.091 355 H CA -0.469 55.340 56.048 -0.399 0.000 1.291 355 H CB 2.645 31.759 29.762 -1.080 0.000 1.436 355 H HN -0.196 nan 8.280 nan 0.000 0.480 356 V N 3.486 123.345 119.914 -0.091 0.000 2.725 356 V HA -0.069 4.051 4.120 0.000 0.000 0.247 356 V C 0.631 176.739 176.094 0.024 0.000 1.058 356 V CA 0.797 63.084 62.300 -0.021 0.000 1.080 356 V CB 0.456 32.256 31.823 -0.039 0.000 0.713 356 V HN 0.581 nan 8.190 nan 0.000 0.465 357 V N -3.968 115.924 119.914 -0.037 0.000 3.120 357 V HA 0.580 4.700 4.120 0.000 0.000 0.303 357 V C -1.659 174.419 176.094 -0.028 0.000 1.238 357 V CA -1.113 61.220 62.300 0.055 0.000 1.008 357 V CB 2.007 33.875 31.823 0.075 0.000 1.064 357 V HN 0.096 nan 8.190 nan 0.000 0.434 358 Y N 2.084 122.449 120.300 0.109 0.000 2.587 358 Y HA 0.595 5.145 4.550 0.000 0.000 0.328 358 Y C 0.681 176.560 175.900 -0.036 0.000 0.980 358 Y CA -0.281 57.862 58.100 0.072 0.000 1.272 358 Y CB 1.267 39.731 38.460 0.008 0.000 1.094 358 Y HN 0.707 nan 8.280 nan 0.000 0.503 359 R N 4.180 124.654 120.500 -0.043 0.000 2.340 359 R HA 0.615 4.956 4.340 0.000 0.000 0.300 359 R C -1.262 174.866 176.300 -0.287 0.000 1.069 359 R CA -0.057 55.950 56.100 -0.155 0.000 0.984 359 R CB 0.423 30.599 30.300 -0.207 0.000 1.003 359 R HN 0.694 nan 8.270 nan 0.000 0.459 360 I N 2.807 123.126 120.570 -0.419 0.000 2.607 360 I HA 0.145 4.315 4.170 0.000 0.000 0.290 360 I C -0.684 175.086 176.117 -0.579 0.000 1.129 360 I CA -0.733 60.256 61.300 -0.519 0.000 1.042 360 I CB 2.447 39.947 38.000 -0.834 0.000 1.242 360 I HN 0.644 nan 8.210 nan 0.000 0.421 361 S N 4.375 119.999 115.700 -0.126 0.000 2.456 361 S HA 0.834 5.304 4.470 0.000 0.000 0.316 361 S C -0.174 174.362 174.600 -0.106 0.000 1.089 361 S CA -0.704 57.418 58.200 -0.130 0.000 1.101 361 S CB 1.804 64.943 63.200 -0.102 0.000 0.995 361 S HN 0.707 nan 8.310 nan 0.000 0.468 362 A N 3.812 126.605 122.820 -0.045 0.000 2.287 362 A HA 0.666 4.986 4.320 0.000 0.000 0.273 362 A C -1.714 175.920 177.584 0.084 0.000 1.091 362 A CA -1.793 50.290 52.037 0.076 0.000 0.817 362 A CB -0.342 18.794 19.000 0.227 0.000 1.069 362 A HN 0.639 nan 8.150 nan 0.000 0.492 363 P HA 0.029 nan 4.420 nan 0.000 0.225 363 P C 0.025 177.380 177.300 0.091 0.000 1.156 363 P CA 1.432 64.596 63.100 0.107 0.000 0.787 363 P CB 0.202 31.995 31.700 0.155 0.000 0.802 364 S N -3.918 111.851 115.700 0.116 0.000 2.570 364 S HA 0.393 4.863 4.470 0.000 0.000 0.270 364 S C -2.471 172.195 174.600 0.111 0.000 1.149 364 S CA -1.462 56.796 58.200 0.095 0.000 0.837 364 S CB 1.561 64.815 63.200 0.089 0.000 1.124 364 S HN -0.230 nan 8.310 nan 0.000 0.465 365 P HA -0.188 nan 4.420 nan 0.000 0.216 365 P C 1.214 178.569 177.300 0.091 0.000 1.150 365 P CA 1.641 64.795 63.100 0.090 0.000 0.837 365 P CB 0.103 31.841 31.700 0.063 0.000 0.786 366 E N 0.507 120.753 120.200 0.076 0.000 2.106 366 E HA -0.195 4.155 4.350 0.000 0.000 0.192 366 E C 1.972 178.614 176.600 0.069 0.000 0.984 366 E CA 1.077 57.511 56.400 0.057 0.000 0.806 366 E CB -0.221 29.504 29.700 0.042 0.000 0.750 366 E HN 0.261 nan 8.360 nan 0.000 0.458 367 E N 0.605 120.875 120.200 0.118 0.000 2.046 367 E HA -0.174 4.176 4.350 0.000 0.000 0.190 367 E C 2.093 178.885 176.600 0.320 0.000 0.982 367 E CA 1.043 57.550 56.400 0.178 0.000 0.800 367 E CB -0.079 29.776 29.700 0.258 0.000 0.756 367 E HN 0.145 nan 8.360 nan 0.000 0.449 368 K N 1.366 121.955 120.400 0.314 0.000 2.044 368 K HA -0.292 4.028 4.320 0.000 0.000 0.210 368 K C 2.084 178.835 176.600 0.253 0.000 1.049 368 K CA 1.954 58.470 56.287 0.381 0.000 0.927 368 K CB -0.023 32.657 32.500 0.299 0.000 0.713 368 K HN 0.024 nan 8.250 nan 0.000 0.443 369 E N 0.231 120.518 120.200 0.146 0.000 2.107 369 E HA -0.150 4.200 4.350 0.000 0.000 0.191 369 E C 1.780 178.393 176.600 0.022 0.000 0.982 369 E CA 0.970 57.408 56.400 0.064 0.000 0.809 369 E CB 0.162 29.890 29.700 0.047 0.000 0.756 369 E HN 0.372 nan 8.360 nan 0.000 0.459 370 E N -0.194 120.012 120.200 0.011 0.000 2.110 370 E HA -0.151 4.199 4.350 0.000 0.000 0.193 370 E C 0.231 176.758 176.600 -0.122 0.000 0.988 370 E CA 0.548 56.896 56.400 -0.087 0.000 0.804 370 E CB -0.065 29.540 29.700 -0.157 0.000 0.745 370 E HN 0.240 nan 8.360 nan 0.000 0.458 374 S N 1.384 117.045 115.700 -0.065 0.000 2.400 374 S HA -0.030 4.440 4.470 0.000 0.000 0.232 374 S C 1.763 176.356 174.600 -0.011 0.000 1.025 374 S CA 1.161 59.324 58.200 -0.063 0.000 0.993 374 S CB -0.139 62.980 63.200 -0.135 0.000 0.808 374 S HN 0.260 nan 8.310 nan 0.000 0.478 375 I N 0.366 120.941 120.570 0.008 0.000 2.716 375 I HA -0.053 4.117 4.170 0.000 0.000 0.259 375 I C 2.294 178.398 176.117 -0.022 0.000 1.172 375 I CA 0.787 62.096 61.300 0.015 0.000 1.478 375 I CB -0.170 37.820 38.000 -0.017 0.000 1.104 375 I HN 0.228 nan 8.210 nan 0.000 0.439 376 K N 1.122 121.495 120.400 -0.045 0.000 2.167 376 K HA 0.018 4.338 4.320 0.000 0.000 0.203 376 K C 2.271 178.833 176.600 -0.063 0.000 1.052 376 K CA 1.127 57.383 56.287 -0.052 0.000 0.956 376 K CB -0.083 32.385 32.500 -0.054 0.000 0.735 376 K HN 0.228 nan 8.250 nan 0.000 0.451 377 A N 1.722 124.510 122.820 -0.053 0.000 1.902 377 A HA -0.177 4.143 4.320 0.000 0.000 0.217 377 A C 2.250 179.806 177.584 -0.045 0.000 1.181 377 A CA 2.109 54.112 52.037 -0.056 0.000 0.623 377 A CB -0.595 18.376 19.000 -0.049 0.000 0.818 377 A HN 0.371 nan 8.150 nan 0.000 0.443 378 S N 0.104 115.792 115.700 -0.020 0.000 2.387 378 S HA -0.064 4.407 4.470 0.000 0.000 0.226 378 S C 1.852 176.453 174.600 0.001 0.000 1.026 378 S CA 1.287 59.488 58.200 0.001 0.000 0.972 378 S CB -0.736 62.482 63.200 0.029 0.000 0.814 378 S HN 0.476 nan 8.310 nan 0.000 0.477 379 I N 1.819 122.385 120.570 -0.007 0.000 2.315 379 I HA -0.122 4.048 4.170 0.000 0.000 0.248 379 I C 2.968 179.050 176.117 -0.059 0.000 1.117 379 I CA 1.320 62.629 61.300 0.015 0.000 1.404 379 I CB -0.505 37.516 38.000 0.035 0.000 1.071 379 I HN 0.399 nan 8.210 nan 0.000 0.419 380 S N 0.741 116.342 115.700 -0.165 0.000 2.383 380 S HA -0.159 4.311 4.470 0.000 0.000 0.227 380 S C 1.978 176.473 174.600 -0.175 0.000 1.026 380 S CA 0.896 58.908 58.200 -0.313 0.000 0.981 380 S CB -0.222 62.823 63.200 -0.259 0.000 0.818 380 S HN 0.316 nan 8.310 nan 0.000 0.472 381 R N 1.144 121.597 120.500 -0.078 0.000 2.535 381 R HA 0.056 4.396 4.340 0.000 0.000 0.233 381 R C -0.832 175.484 176.300 0.027 0.000 1.202 381 R CA 0.190 56.274 56.100 -0.027 0.000 1.205 381 R CB -0.493 29.799 30.300 -0.013 0.000 1.153 381 R HN 0.258 nan 8.270 nan 0.000 0.512 382 D N 0.212 120.642 120.400 0.049 0.000 2.349 382 D HA 0.143 4.783 4.640 0.000 0.000 0.232 382 D C -1.591 174.836 176.300 0.212 0.000 1.071 382 D CA -2.480 51.617 54.000 0.161 0.000 0.832 382 D CB 1.645 42.560 40.800 0.193 0.000 1.086 382 D HN 0.010 nan 8.370 nan 0.000 0.504 383 P HA -0.012 nan 4.420 nan 0.000 0.239 383 P C -0.139 177.089 177.300 -0.121 0.000 1.184 383 P CA 0.349 63.479 63.100 0.049 0.000 0.760 383 P CB -0.077 31.607 31.700 -0.026 0.000 0.884 384 F N -2.161 117.839 119.950 0.083 0.000 2.805 384 F HA 0.275 4.802 4.527 0.000 0.000 0.317 384 F C 0.879 176.737 175.800 0.097 0.000 1.146 384 F CA -1.362 56.680 58.000 0.070 0.000 1.265 384 F CB -0.634 38.392 39.000 0.044 0.000 0.992 384 F HN -0.192 nan 8.300 nan 0.000 0.511 385 Y N 1.618 121.991 120.300 0.122 0.000 2.357 385 Y HA 0.272 4.822 4.550 0.000 0.000 0.340 385 Y C 0.625 176.551 175.900 0.044 0.000 1.260 385 Y CA 0.010 58.153 58.100 0.072 0.000 1.425 385 Y CB 0.436 38.922 38.460 0.043 0.000 1.326 385 Y HN 0.065 nan 8.280 nan 0.000 0.580 386 D N 0.000 120.016 120.400 -0.639 0.000 6.856 386 D HA 0.000 4.640 4.640 0.000 0.000 0.175 386 D CA 0.000 53.769 54.000 -0.385 0.000 0.868 386 D CB 0.000 40.623 40.800 -0.294 0.000 0.688 386 D HN 0.000 nan 8.370 nan 0.000 0.683