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_B DATA FIRST_RESID 264 DATA SEQUENCE NPDREGWLLK LGGRVKTWKR RWFILTDNCL YYFEYTTDKE PRGIIPLENL DATA SEQUENCE SIREVEDPRK PNCFELYNPS HKGQVIKACK TEADGRVVEG NHVVYRISAP DATA SEQUENCE SPEEKEEWXK SIKASISRDP FYDXLA 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 0.000 175.498 175.510 -0.020 0.000 1.280 264 N CA 0.000 53.036 53.050 -0.022 0.000 0.885 264 N CB 0.000 38.479 38.487 -0.014 0.000 1.341 265 P HA 0.098 nan 4.420 nan 0.000 0.218 265 P C -0.639 176.623 177.300 -0.064 0.000 1.152 265 P CA 0.813 63.879 63.100 -0.057 0.000 0.826 265 P CB 0.430 32.080 31.700 -0.083 0.000 0.790 266 D N -1.140 119.220 120.400 -0.067 0.000 10.739 266 D HA -0.056 4.583 4.640 -0.000 0.000 0.334 266 D C -0.245 175.972 176.300 -0.138 0.000 3.121 266 D CA 0.697 54.661 54.000 -0.059 0.000 2.717 266 D CB -0.097 40.693 40.800 -0.017 0.000 1.202 266 D HN 0.226 nan 8.370 nan 0.000 0.937 267 R N 0.847 121.259 120.500 -0.146 0.000 2.687 267 R HA 0.533 4.873 4.340 -0.000 0.000 0.265 267 R C -1.465 174.754 176.300 -0.134 0.000 1.048 267 R CA -0.706 55.206 56.100 -0.313 0.000 0.884 267 R CB 1.382 31.211 30.300 -0.785 0.000 1.258 267 R HN 0.569 nan 8.270 nan 0.000 0.469 268 E N 1.406 121.532 120.200 -0.124 0.000 2.392 268 E HA 0.772 5.122 4.350 -0.000 0.000 0.279 268 E C -0.886 175.585 176.600 -0.215 0.000 0.964 268 E CA -0.998 55.339 56.400 -0.105 0.000 0.777 268 E CB 2.534 32.138 29.700 -0.159 0.000 1.249 268 E HN 0.791 nan 8.360 nan 0.000 0.449 269 G N 0.436 108.725 108.800 -0.852 0.000 2.336 269 G HA2 0.218 4.178 3.960 -0.000 0.000 0.300 269 G HA3 0.218 4.178 3.960 -0.000 0.000 0.300 269 G C -2.073 172.522 174.900 -0.509 0.000 1.375 269 G CA -1.129 43.596 45.100 -0.626 0.000 0.885 269 G HN 0.402 nan 8.290 nan 0.000 0.599 270 W N -0.098 121.274 121.300 0.119 0.000 2.261 270 W HA 0.741 5.401 4.660 -0.001 0.000 0.323 270 W C 0.478 176.995 176.519 -0.004 0.000 1.243 270 W CA -0.385 57.084 57.345 0.208 0.000 1.210 270 W CB 1.144 30.785 29.460 0.302 0.000 1.149 270 W HN 0.385 nan 8.180 nan 0.000 0.562 271 L N 3.009 124.395 121.223 0.271 0.000 2.469 271 L HA 0.516 4.856 4.340 -0.000 0.000 0.256 271 L C -0.775 176.199 176.870 0.173 0.000 1.006 271 L CA -1.263 53.546 54.840 -0.052 0.000 0.832 271 L CB 1.715 43.352 42.059 -0.705 0.000 1.421 271 L HN 0.167 nan 8.230 nan 0.000 0.410 272 L N 1.915 123.181 121.223 0.072 0.000 2.317 272 L HA 0.594 4.934 4.340 -0.000 0.000 0.281 272 L C -0.558 176.504 176.870 0.319 0.000 1.024 272 L CA -0.690 54.296 54.840 0.243 0.000 0.810 272 L CB 1.656 43.819 42.059 0.174 0.000 1.240 272 L HN 0.582 nan 8.230 nan 0.000 0.427 273 K N 2.362 122.954 120.400 0.321 0.000 2.328 273 K HA 0.727 5.047 4.320 -0.000 0.000 0.246 273 K C -1.347 175.126 176.600 -0.212 0.000 0.955 273 K CA -0.964 55.376 56.287 0.089 0.000 0.817 273 K CB 2.681 35.221 32.500 0.068 0.000 1.208 273 K HN 0.277 nan 8.250 nan 0.000 0.432 274 L N 1.508 122.331 121.223 -0.667 0.000 2.325 274 L HA 0.484 4.824 4.340 -0.000 0.000 0.279 274 L C 0.319 176.944 176.870 -0.409 0.000 1.054 274 L CA 0.350 54.590 54.840 -1.000 0.000 0.804 274 L CB 1.505 42.703 42.059 -1.436 0.000 1.200 274 L HN 0.921 nan 8.230 nan 0.000 0.436 275 G N 2.426 111.007 108.800 -0.365 0.000 2.732 275 G HA2 0.329 4.288 3.960 -0.000 0.000 0.244 275 G HA3 0.329 4.288 3.960 -0.000 0.000 0.244 275 G C 0.638 175.248 174.900 -0.485 0.000 1.226 275 G CA 0.031 44.981 45.100 -0.250 0.000 0.860 275 G HN 1.007 nan 8.290 nan 0.000 0.583 276 G N -0.388 107.981 108.800 -0.719 0.000 2.572 276 G HA2 -0.066 3.893 3.960 -0.000 0.000 0.214 276 G HA3 -0.066 3.893 3.960 -0.000 0.000 0.214 276 G C 1.733 176.330 174.900 -0.506 0.000 1.246 276 G CA 0.327 44.778 45.100 -1.083 0.000 0.835 276 G HN 0.538 nan 8.290 nan 0.000 0.551 277 R N -0.707 119.600 120.500 -0.321 0.000 2.080 277 R HA 0.150 4.489 4.340 -0.000 0.000 0.222 277 R C 0.322 176.518 176.300 -0.172 0.000 1.107 277 R CA 0.164 56.142 56.100 -0.204 0.000 0.980 277 R CB -0.112 30.106 30.300 -0.137 0.000 0.879 277 R HN 0.208 nan 8.270 nan 0.000 0.439 278 V N 3.228 123.045 119.914 -0.162 0.000 2.406 278 V HA 0.097 4.216 4.120 -0.000 0.000 0.272 278 V C 0.173 176.163 176.094 -0.174 0.000 1.043 278 V CA -0.422 61.801 62.300 -0.130 0.000 0.915 278 V CB 1.522 33.292 31.823 -0.088 0.000 0.988 278 V HN 0.100 nan 8.190 nan 0.000 0.466 279 K N 3.827 124.128 120.400 -0.166 0.000 3.006 279 K HA 0.152 4.472 4.320 -0.000 0.000 0.265 279 K C 0.595 177.064 176.600 -0.218 0.000 1.279 279 K CA -0.031 56.123 56.287 -0.222 0.000 1.229 279 K CB -0.523 31.877 32.500 -0.167 0.000 1.555 279 K HN 0.862 nan 8.250 nan 0.000 0.300 280 T N -2.738 111.688 114.554 -0.213 0.000 2.859 280 T HA 0.479 4.829 4.350 -0.000 0.000 0.281 280 T C -0.272 174.310 174.700 -0.196 0.000 1.005 280 T CA -0.856 61.171 62.100 -0.122 0.000 1.025 280 T CB 1.046 69.891 68.868 -0.039 0.000 0.977 280 T HN 0.231 nan 8.240 nan 0.000 0.458 281 W N 2.074 123.365 121.300 -0.015 0.000 2.351 281 W HA 0.552 5.212 4.660 -0.000 0.000 0.311 281 W C 0.360 176.880 176.519 0.001 0.000 1.168 281 W CA -0.697 56.641 57.345 -0.013 0.000 1.200 281 W CB 1.167 30.614 29.460 -0.023 0.000 1.221 281 W HN 0.302 nan 8.180 nan 0.000 0.519 282 K N 3.198 123.740 120.400 0.237 0.000 2.378 282 K HA 0.378 4.698 4.320 -0.000 0.000 0.252 282 K C -0.776 175.951 176.600 0.212 0.000 0.931 282 K CA -1.344 55.044 56.287 0.168 0.000 0.794 282 K CB 2.314 34.873 32.500 0.098 0.000 1.181 282 K HN 0.497 nan 8.250 nan 0.000 0.425 283 R N 2.751 123.364 120.500 0.187 0.000 2.265 283 R HA 0.271 4.611 4.340 -0.000 0.000 0.314 283 R C -0.442 176.081 176.300 0.372 0.000 1.053 283 R CA -0.206 56.044 56.100 0.250 0.000 0.931 283 R CB 0.567 30.936 30.300 0.117 0.000 1.024 283 R HN 0.474 nan 8.270 nan 0.000 0.457 284 R N 3.464 124.274 120.500 0.517 0.000 2.836 284 R HA 0.220 4.559 4.340 -0.000 0.000 0.269 284 R C -1.248 175.347 176.300 0.492 0.000 1.010 284 R CA -0.719 55.655 56.100 0.457 0.000 0.930 284 R CB 1.433 31.790 30.300 0.095 0.000 1.218 284 R HN 0.688 nan 8.270 nan 0.000 0.473 285 W N 3.326 124.589 121.300 -0.063 0.000 2.316 285 W HA 0.368 5.028 4.660 0.000 0.000 0.308 285 W C -1.526 174.975 176.519 -0.030 0.000 1.106 285 W CA -0.411 56.733 57.345 -0.335 0.000 1.262 285 W CB 0.497 29.547 29.460 -0.683 0.000 1.233 285 W HN 0.359 nan 8.180 nan 0.000 0.447 286 F N 6.021 125.713 119.950 -0.430 0.000 2.422 286 F HA 0.507 5.034 4.527 -0.000 0.000 0.333 286 F C 0.267 175.969 175.800 -0.164 0.000 1.095 286 F CA -0.694 57.187 58.000 -0.198 0.000 1.038 286 F CB 1.349 40.145 39.000 -0.341 0.000 1.156 286 F HN 0.029 nan 8.300 nan 0.000 0.483 287 I N 4.409 125.166 120.570 0.311 0.000 2.497 287 I HA 0.229 4.399 4.170 -0.000 0.000 0.284 287 I C -1.481 174.854 176.117 0.364 0.000 1.060 287 I CA -0.757 60.721 61.300 0.297 0.000 1.071 287 I CB 1.944 40.138 38.000 0.324 0.000 1.216 287 I HN 0.304 nan 8.210 nan 0.000 0.442 288 L N 8.194 129.597 121.223 0.300 0.000 2.264 288 L HA 0.607 4.947 4.340 -0.000 0.000 0.287 288 L C -0.119 176.832 176.870 0.136 0.000 1.039 288 L CA 0.373 55.355 54.840 0.235 0.000 0.829 288 L CB 0.981 43.167 42.059 0.211 0.000 1.211 288 L HN 0.653 nan 8.230 nan 0.000 0.427 289 T N 0.563 115.209 114.554 0.152 0.000 2.881 289 T HA 0.621 4.971 4.350 -0.000 0.000 0.290 289 T C -0.022 174.670 174.700 -0.014 0.000 1.000 289 T CA -0.029 62.119 62.100 0.080 0.000 0.978 289 T CB 1.763 70.707 68.868 0.126 0.000 0.997 289 T HN 0.764 nan 8.240 nan 0.000 0.443 290 D N 2.664 122.955 120.400 -0.182 0.000 4.352 290 D HA -0.265 4.375 4.640 -0.000 0.000 0.135 290 D C 0.450 176.623 176.300 -0.212 0.000 0.758 290 D CA 2.063 55.812 54.000 -0.419 0.000 1.133 290 D CB -1.102 39.285 40.800 -0.689 0.000 0.571 290 D HN 0.770 nan 8.370 nan 0.000 0.555 291 N N -0.716 117.881 118.700 -0.172 0.000 2.197 291 N HA 0.296 5.036 4.740 -0.000 0.000 0.228 291 N C -1.403 174.059 175.510 -0.080 0.000 1.212 291 N CA 0.060 53.047 53.050 -0.105 0.000 0.883 291 N CB 0.478 38.905 38.487 -0.101 0.000 1.107 291 N HN 0.422 nan 8.380 nan 0.000 0.519 292 C N 0.579 119.844 119.300 -0.059 0.000 2.456 292 C HA 0.598 5.058 4.460 -0.000 0.000 0.325 292 C C -0.532 174.446 174.990 -0.021 0.000 1.217 292 C CA -1.147 57.809 59.018 -0.102 0.000 1.687 292 C CB 0.493 28.136 27.740 -0.161 0.000 2.270 292 C HN 0.276 nan 8.230 nan 0.000 0.499 293 L N 3.880 125.050 121.223 -0.088 0.000 2.294 293 L HA 0.551 4.891 4.340 -0.000 0.000 0.283 293 L C -1.084 175.776 176.870 -0.017 0.000 1.015 293 L CA 0.024 54.908 54.840 0.073 0.000 0.831 293 L CB -0.137 41.980 42.059 0.097 0.000 1.217 293 L HN 0.640 nan 8.230 nan 0.000 0.420 294 Y N 4.599 124.914 120.300 0.025 0.000 2.376 294 Y HA 0.607 5.157 4.550 -0.000 0.000 0.325 294 Y C -0.580 175.130 175.900 -0.317 0.000 1.199 294 Y CA -0.070 57.896 58.100 -0.225 0.000 1.206 294 Y CB 1.560 39.896 38.460 -0.207 0.000 1.229 294 Y HN 0.574 nan 8.280 nan 0.000 0.480 295 Y N -0.367 119.549 120.300 -0.641 0.000 2.479 295 Y HA 0.786 5.336 4.550 -0.000 0.000 0.338 295 Y C -2.212 173.234 175.900 -0.758 0.000 1.055 295 Y CA -2.210 55.364 58.100 -0.876 0.000 1.023 295 Y CB 0.929 38.556 38.460 -1.388 0.000 1.287 295 Y HN 0.330 nan 8.280 nan 0.000 0.447 296 F N 1.089 121.021 119.950 -0.030 0.000 2.588 296 F HA 0.459 4.986 4.527 -0.000 0.000 0.314 296 F C 1.222 177.062 175.800 0.068 0.000 1.069 296 F CA -1.284 56.736 58.000 0.033 0.000 0.931 296 F CB 2.263 41.308 39.000 0.076 0.000 1.260 296 F HN 0.765 nan 8.300 nan 0.000 0.465 297 E N 0.830 121.156 120.200 0.210 0.000 2.072 297 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 297 E C -0.670 175.853 176.600 -0.129 0.000 0.985 297 E CA 1.388 57.770 56.400 -0.030 0.000 0.801 297 E CB 0.170 29.739 29.700 -0.219 0.000 0.750 297 E HN 0.602 nan 8.360 nan 0.000 0.452 298 Y N -1.223 119.233 120.300 0.261 0.000 2.570 298 Y HA 0.168 4.718 4.550 0.000 0.000 0.345 298 Y C 1.233 177.089 175.900 -0.074 0.000 1.014 298 Y CA -0.405 57.795 58.100 0.168 0.000 1.063 298 Y CB 1.788 40.310 38.460 0.103 0.000 1.272 298 Y HN -0.132 nan 8.280 nan 0.000 0.477 299 T N -4.690 109.790 114.554 -0.124 0.000 3.160 299 T HA -0.069 4.281 4.350 -0.000 0.000 0.257 299 T C 1.064 175.548 174.700 -0.359 0.000 1.147 299 T CA 1.183 62.929 62.100 -0.589 0.000 1.064 299 T CB -0.571 67.722 68.868 -0.958 0.000 0.949 299 T HN 0.829 nan 8.240 nan 0.000 0.526 300 T N -2.189 112.282 114.554 -0.138 0.000 2.990 300 T HA 0.168 4.517 4.350 -0.000 0.000 0.250 300 T C 0.241 174.902 174.700 -0.065 0.000 1.041 300 T CA -0.479 61.551 62.100 -0.116 0.000 1.010 300 T CB -0.116 68.696 68.868 -0.093 0.000 1.003 300 T HN 0.189 nan 8.240 nan 0.000 0.499 301 D N 2.161 122.573 120.400 0.020 0.000 2.449 301 D HA 0.165 4.805 4.640 -0.000 0.000 0.236 301 D C 0.884 177.201 176.300 0.028 0.000 1.149 301 D CA -0.049 54.008 54.000 0.095 0.000 0.878 301 D CB 0.880 41.832 40.800 0.254 0.000 1.198 301 D HN 0.040 nan 8.370 nan 0.000 0.446 302 K N 0.704 121.143 120.400 0.065 0.000 2.354 302 K HA 0.075 4.394 4.320 -0.000 0.000 0.194 302 K C 0.149 176.831 176.600 0.138 0.000 1.038 302 K CA 0.061 56.380 56.287 0.053 0.000 1.052 302 K CB 0.484 33.000 32.500 0.026 0.000 0.861 302 K HN 0.327 nan 8.250 nan 0.000 0.535 303 E N 1.851 122.160 120.200 0.181 0.000 2.171 303 E HA 0.242 4.592 4.350 -0.000 0.000 0.271 303 E C -2.587 174.154 176.600 0.235 0.000 0.916 303 E CA -2.742 53.760 56.400 0.171 0.000 0.774 303 E CB 1.634 31.394 29.700 0.101 0.000 1.128 303 E HN -0.107 nan 8.360 nan 0.000 0.403 304 P HA 0.196 nan 4.420 nan 0.000 0.277 304 P C -0.117 176.998 177.300 -0.308 0.000 1.240 304 P CA -0.330 62.561 63.100 -0.349 0.000 0.798 304 P CB 1.490 32.913 31.700 -0.462 0.000 0.979 305 R N 1.279 121.499 120.500 -0.466 0.000 2.161 305 R HA 0.258 4.598 4.340 -0.000 0.000 0.213 305 R C 0.711 176.661 176.300 -0.583 0.000 1.055 305 R CA 1.117 57.022 56.100 -0.324 0.000 0.996 305 R CB -0.467 29.770 30.300 -0.104 0.000 0.901 305 R HN 0.751 nan 8.270 nan 0.000 0.456 306 G N -0.885 107.170 108.800 -1.242 0.000 2.673 306 G HA2 0.522 4.482 3.960 -0.000 0.000 0.292 306 G HA3 0.522 4.482 3.960 -0.000 0.000 0.292 306 G C -1.632 172.637 174.900 -1.051 0.000 1.450 306 G CA -0.741 43.636 45.100 -1.204 0.000 0.837 306 G HN 0.052 nan 8.290 nan 0.000 0.505 307 I N 0.897 121.116 120.570 -0.586 0.000 2.512 307 I HA 0.384 4.554 4.170 -0.000 0.000 0.287 307 I C -0.714 175.167 176.117 -0.393 0.000 1.069 307 I CA -0.620 60.325 61.300 -0.591 0.000 1.056 307 I CB 2.319 39.934 38.000 -0.641 0.000 1.229 307 I HN 0.246 nan 8.210 nan 0.000 0.429 308 I N 7.985 128.331 120.570 -0.374 0.000 2.337 308 I HA 0.301 4.471 4.170 -0.000 0.000 0.285 308 I C -2.233 173.744 176.117 -0.233 0.000 1.041 308 I CA -1.841 59.272 61.300 -0.311 0.000 1.199 308 I CB 1.193 38.949 38.000 -0.407 0.000 1.370 308 I HN 0.219 nan 8.210 nan 0.000 0.470 309 P HA 0.140 nan 4.420 nan 0.000 0.276 309 P C 0.427 177.670 177.300 -0.094 0.000 1.235 309 P CA -0.164 62.857 63.100 -0.132 0.000 0.772 309 P CB 1.475 33.115 31.700 -0.101 0.000 0.871 310 L N 1.064 122.238 121.223 -0.081 0.000 2.492 310 L HA 0.098 4.438 4.340 -0.000 0.000 0.223 310 L C 1.372 178.210 176.870 -0.054 0.000 1.132 310 L CA 0.371 55.173 54.840 -0.062 0.000 0.850 310 L CB -0.418 41.609 42.059 -0.053 0.000 0.966 310 L HN 0.406 nan 8.230 nan 0.000 0.454 311 E N 1.928 122.099 120.200 -0.049 0.000 2.417 311 E HA -0.080 4.270 4.350 -0.000 0.000 0.261 311 E C 0.006 176.585 176.600 -0.036 0.000 1.000 311 E CA 0.090 56.465 56.400 -0.041 0.000 0.919 311 E CB 0.260 29.940 29.700 -0.033 0.000 0.955 311 E HN 0.261 nan 8.360 nan 0.000 0.455 312 N N 1.662 120.335 118.700 -0.045 0.000 2.901 312 N HA -0.200 4.539 4.740 -0.000 0.000 0.248 312 N C -0.789 174.673 175.510 -0.080 0.000 1.044 312 N CA 0.730 53.750 53.050 -0.050 0.000 0.847 312 N CB -1.240 37.236 38.487 -0.019 0.000 1.127 312 N HN 0.413 nan 8.380 nan 0.000 0.562 313 L N -0.004 121.161 121.223 -0.097 0.000 2.334 313 L HA 0.588 4.927 4.340 -0.000 0.000 0.270 313 L C 0.618 177.354 176.870 -0.224 0.000 1.018 313 L CA -0.461 54.286 54.840 -0.154 0.000 0.811 313 L CB 1.988 43.995 42.059 -0.087 0.000 1.271 313 L HN 0.029 nan 8.230 nan 0.000 0.443 314 S N 1.578 117.018 115.700 -0.433 0.000 2.566 314 S HA 0.664 5.134 4.470 -0.000 0.000 0.298 314 S C -0.987 173.486 174.600 -0.212 0.000 1.083 314 S CA -0.601 57.354 58.200 -0.407 0.000 0.978 314 S CB 1.626 64.454 63.200 -0.621 0.000 1.073 314 S HN 0.497 nan 8.310 nan 0.000 0.491 315 I N 3.928 124.519 120.570 0.033 0.000 2.530 315 I HA 0.723 4.893 4.170 -0.000 0.000 0.297 315 I C -0.847 175.411 176.117 0.234 0.000 1.011 315 I CA -0.813 60.585 61.300 0.164 0.000 1.107 315 I CB 1.269 39.272 38.000 0.005 0.000 1.285 315 I HN 0.900 nan 8.210 nan 0.000 0.436 316 R N 5.156 125.819 120.500 0.273 0.000 2.707 316 R HA 0.476 4.815 4.340 -0.000 0.000 0.272 316 R C -1.519 174.889 176.300 0.180 0.000 1.011 316 R CA -0.940 55.271 56.100 0.185 0.000 0.893 316 R CB 1.344 31.727 30.300 0.140 0.000 1.233 316 R HN 0.450 nan 8.270 nan 0.000 0.464 317 E N 1.343 121.620 120.200 0.127 0.000 2.383 317 E HA 0.329 4.678 4.350 -0.000 0.000 0.264 317 E C -0.270 176.392 176.600 0.103 0.000 1.050 317 E CA -0.393 56.091 56.400 0.140 0.000 0.896 317 E CB 1.572 31.327 29.700 0.091 0.000 0.982 317 E HN 0.377 nan 8.360 nan 0.000 0.424 318 V N 0.738 120.715 119.914 0.105 0.000 3.178 318 V HA 0.254 4.374 4.120 -0.000 0.000 0.302 318 V C -0.800 175.327 176.094 0.055 0.000 1.262 318 V CA -1.108 61.231 62.300 0.064 0.000 1.030 318 V CB 2.161 34.025 31.823 0.067 0.000 1.074 318 V HN 0.487 nan 8.190 nan 0.000 0.438 319 E N 1.549 121.771 120.200 0.037 0.000 2.092 319 E HA 0.498 4.848 4.350 -0.000 0.000 0.271 319 E C -1.155 175.469 176.600 0.038 0.000 0.919 319 E CA -0.166 56.252 56.400 0.029 0.000 0.760 319 E CB 1.366 31.077 29.700 0.018 0.000 1.106 319 E HN 0.813 nan 8.360 nan 0.000 0.408 320 D N 3.790 124.217 120.400 0.046 0.000 2.175 320 D HA 0.264 4.904 4.640 -0.000 0.000 0.248 320 D C -1.357 174.971 176.300 0.047 0.000 1.047 320 D CA -1.808 52.242 54.000 0.084 0.000 0.883 320 D CB 1.282 42.174 40.800 0.154 0.000 1.180 320 D HN 0.231 nan 8.370 nan 0.000 0.438 321 P HA -0.069 nan 4.420 nan 0.000 0.221 321 P C 0.747 178.055 177.300 0.014 0.000 1.150 321 P CA 0.931 64.052 63.100 0.035 0.000 0.800 321 P CB 0.507 32.234 31.700 0.045 0.000 0.787 322 R N -1.297 119.215 120.500 0.021 0.000 2.191 322 R HA 0.174 4.514 4.340 -0.000 0.000 0.196 322 R C 0.465 176.632 176.300 -0.221 0.000 0.991 322 R CA 0.257 56.319 56.100 -0.063 0.000 1.075 322 R CB 0.359 30.658 30.300 -0.001 0.000 1.040 322 R HN 0.010 nan 8.270 nan 0.000 0.526 323 K N 1.775 121.977 120.400 -0.330 0.000 2.221 323 K HA 0.390 4.709 4.320 -0.000 0.000 0.258 323 K C -2.479 173.959 176.600 -0.271 0.000 0.944 323 K CA -2.262 53.739 56.287 -0.477 0.000 0.823 323 K CB 1.954 33.818 32.500 -1.060 0.000 1.113 323 K HN -0.048 nan 8.250 nan 0.000 0.431 324 P HA 0.180 nan 4.420 nan 0.000 0.279 324 P C -0.675 176.560 177.300 -0.109 0.000 1.276 324 P CA -0.373 62.656 63.100 -0.120 0.000 0.801 324 P CB 0.372 32.016 31.700 -0.093 0.000 1.127 325 N N -2.423 116.251 118.700 -0.043 0.000 2.705 325 N HA -0.133 4.607 4.740 -0.000 0.000 0.255 325 N C -0.288 175.213 175.510 -0.015 0.000 1.008 325 N CA 0.590 53.639 53.050 -0.001 0.000 0.742 325 N CB -2.170 36.320 38.487 0.004 0.000 0.906 325 N HN 0.384 nan 8.380 nan 0.000 0.541 326 C N 0.546 119.843 119.300 -0.006 0.000 2.345 326 C HA 0.913 5.373 4.460 -0.000 0.000 0.370 326 C C 0.365 175.420 174.990 0.110 0.000 1.209 326 C CA -0.437 58.555 59.018 -0.043 0.000 2.133 326 C CB 0.614 28.356 27.740 0.004 0.000 2.293 326 C HN 0.499 nan 8.230 nan 0.000 0.544 327 F N -0.375 119.614 119.950 0.065 0.000 2.770 327 F HA 0.658 5.185 4.527 -0.000 0.000 0.313 327 F C -1.244 174.605 175.800 0.082 0.000 1.154 327 F CA -1.081 56.958 58.000 0.065 0.000 0.923 327 F CB 0.746 39.780 39.000 0.057 0.000 1.301 327 F HN 0.687 nan 8.300 nan 0.000 0.449 328 E N 1.918 122.389 120.200 0.451 0.000 2.383 328 E HA 0.692 5.042 4.350 -0.000 0.000 0.275 328 E C -2.089 174.767 176.600 0.428 0.000 0.918 328 E CA -1.148 55.458 56.400 0.344 0.000 0.764 328 E CB 3.011 32.826 29.700 0.190 0.000 1.252 328 E HN 0.768 nan 8.360 nan 0.000 0.449 329 L N 2.484 123.938 121.223 0.385 0.000 2.307 329 L HA 0.571 4.911 4.340 -0.000 0.000 0.282 329 L C -0.771 176.327 176.870 0.381 0.000 1.051 329 L CA -0.789 54.248 54.840 0.328 0.000 0.804 329 L CB 0.572 42.774 42.059 0.239 0.000 1.197 329 L HN 0.662 nan 8.230 nan 0.000 0.431 330 Y N 0.619 120.996 120.300 0.129 0.000 2.655 330 Y HA 0.463 5.013 4.550 -0.000 0.000 0.336 330 Y C -0.970 174.986 175.900 0.092 0.000 1.154 330 Y CA -1.364 56.803 58.100 0.110 0.000 1.055 330 Y CB 1.368 39.878 38.460 0.083 0.000 1.295 330 Y HN 0.382 nan 8.280 nan 0.000 0.465 331 N N 3.570 122.296 118.700 0.043 0.000 2.527 331 N HA 0.282 5.021 4.740 -0.000 0.000 0.236 331 N C -1.958 173.563 175.510 0.018 0.000 0.999 331 N CA -2.507 50.528 53.050 -0.024 0.000 0.935 331 N CB 1.335 39.894 38.487 0.119 0.000 1.132 331 N HN 0.598 nan 8.380 nan 0.000 0.511 332 P HA -0.127 nan 4.420 nan 0.000 0.215 332 P C 0.829 178.127 177.300 -0.004 0.000 1.157 332 P CA 1.172 64.285 63.100 0.021 0.000 0.863 332 P CB 0.072 31.726 31.700 -0.076 0.000 0.787 333 S N -1.889 113.739 115.700 -0.121 0.000 2.720 333 S HA -0.044 4.426 4.470 -0.000 0.000 0.222 333 S C 0.123 174.414 174.600 -0.515 0.000 0.958 333 S CA -0.102 57.927 58.200 -0.285 0.000 0.943 333 S CB -1.330 61.653 63.200 -0.362 0.000 0.779 333 S HN 0.355 nan 8.310 nan 0.000 0.526 334 H N -0.011 119.082 119.070 0.038 0.000 2.661 334 H HA 0.313 4.869 4.556 -0.000 0.000 0.243 334 H C 0.484 175.847 175.328 0.057 0.000 1.410 334 H CA -0.754 55.316 56.048 0.038 0.000 1.509 334 H CB 0.595 30.374 29.762 0.029 0.000 1.761 334 H HN 0.056 nan 8.280 nan 0.000 0.576 335 K N 0.958 121.443 120.400 0.142 0.000 2.037 335 K HA -0.248 4.072 4.320 -0.000 0.000 0.229 335 K C 1.808 178.472 176.600 0.106 0.000 1.040 335 K CA 2.169 58.523 56.287 0.112 0.000 0.981 335 K CB -0.224 32.319 32.500 0.073 0.000 0.749 335 K HN 0.579 nan 8.250 nan 0.000 0.451 336 G N 0.210 109.062 108.800 0.086 0.000 3.575 336 G HA2 0.055 4.015 3.960 -0.000 0.000 0.273 336 G HA3 0.055 4.015 3.960 -0.000 0.000 0.273 336 G C -0.317 174.612 174.900 0.049 0.000 1.053 336 G CA -0.331 44.803 45.100 0.058 0.000 0.803 336 G HN 0.183 nan 8.290 nan 0.000 0.528 337 Q N 0.696 120.537 119.800 0.069 0.000 2.340 337 Q HA 0.376 4.716 4.340 -0.000 0.000 0.249 337 Q C 0.604 176.624 176.000 0.034 0.000 0.957 337 Q CA -0.491 55.328 55.803 0.027 0.000 0.882 337 Q CB 2.316 31.039 28.738 -0.026 0.000 1.235 337 Q HN 0.239 nan 8.270 nan 0.000 0.439 338 V N 0.755 120.675 119.914 0.011 0.000 2.843 338 V HA 0.206 4.326 4.120 -0.000 0.000 0.305 338 V C 0.114 176.241 176.094 0.054 0.000 1.065 338 V CA -0.258 62.058 62.300 0.026 0.000 1.116 338 V CB 0.213 32.044 31.823 0.013 0.000 0.968 338 V HN 0.569 nan 8.190 nan 0.000 0.487 339 I N 3.560 124.193 120.570 0.105 0.000 2.416 339 I HA 0.285 4.455 4.170 -0.000 0.000 0.288 339 I C 0.766 176.970 176.117 0.145 0.000 1.051 339 I CA -0.281 61.108 61.300 0.148 0.000 1.375 339 I CB 0.788 38.942 38.000 0.256 0.000 1.407 339 I HN 0.697 nan 8.210 nan 0.000 0.516 340 K N 5.503 125.953 120.400 0.084 0.000 2.416 340 K HA 0.518 4.838 4.320 -0.000 0.000 0.283 340 K C -0.315 176.319 176.600 0.056 0.000 1.037 340 K CA 0.027 56.346 56.287 0.054 0.000 0.995 340 K CB 0.656 33.166 32.500 0.016 0.000 0.938 340 K HN 0.761 nan 8.250 nan 0.000 0.475 341 A N 2.293 125.146 122.820 0.054 0.000 2.586 341 A HA 0.490 4.809 4.320 -0.000 0.000 0.291 341 A C -1.422 176.164 177.584 0.004 0.000 1.062 341 A CA -0.915 51.130 52.037 0.013 0.000 0.666 341 A CB 0.868 19.911 19.000 0.072 0.000 1.281 341 A HN 0.733 nan 8.150 nan 0.000 0.421 342 C N 0.614 119.875 119.300 -0.065 0.000 2.411 342 C HA 0.876 5.336 4.460 -0.000 0.000 0.330 342 C C 0.147 175.085 174.990 -0.086 0.000 1.224 342 C CA -0.592 58.385 59.018 -0.068 0.000 1.770 342 C CB 1.033 28.711 27.740 -0.103 0.000 2.297 342 C HN 0.918 nan 8.230 nan 0.000 0.507 343 K N 0.926 121.301 120.400 -0.042 0.000 2.426 343 K HA 0.645 4.965 4.320 -0.000 0.000 0.251 343 K C -1.099 175.478 176.600 -0.039 0.000 0.941 343 K CA -0.069 56.198 56.287 -0.032 0.000 0.808 343 K CB 1.814 34.352 32.500 0.062 0.000 1.265 343 K HN 0.750 nan 8.250 nan 0.000 0.432 344 T N 2.376 116.900 114.554 -0.050 0.000 2.829 344 T HA 0.288 4.638 4.350 -0.000 0.000 0.280 344 T C -0.931 173.774 174.700 0.008 0.000 0.999 344 T CA -0.808 61.277 62.100 -0.024 0.000 0.983 344 T CB 1.379 70.224 68.868 -0.038 0.000 0.968 344 T HN 0.452 nan 8.240 nan 0.000 0.446 345 E N 1.091 121.301 120.200 0.016 0.000 2.314 345 E HA 0.426 4.776 4.350 -0.000 0.000 0.262 345 E C 1.122 177.742 176.600 0.033 0.000 1.093 345 E CA -0.498 55.918 56.400 0.026 0.000 0.908 345 E CB 0.858 30.571 29.700 0.022 0.000 1.091 345 E HN 0.673 nan 8.360 nan 0.000 0.425 346 A N 1.397 124.240 122.820 0.038 0.000 2.131 346 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 346 A C 1.004 178.612 177.584 0.040 0.000 1.158 346 A CA 1.853 53.917 52.037 0.046 0.000 0.665 346 A CB -0.355 18.672 19.000 0.046 0.000 0.795 346 A HN 0.519 nan 8.150 nan 0.000 0.460 347 D N -2.952 117.467 120.400 0.031 0.000 2.424 347 D HA 0.318 4.958 4.640 -0.000 0.000 0.220 347 D C 1.055 177.370 176.300 0.025 0.000 1.150 347 D CA 0.623 54.639 54.000 0.027 0.000 0.831 347 D CB -0.464 40.349 40.800 0.022 0.000 0.981 347 D HN 0.636 nan 8.370 nan 0.000 0.500 348 G N 1.488 110.305 108.800 0.027 0.000 2.234 348 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.260 348 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.260 348 G C 0.435 175.345 174.900 0.017 0.000 0.987 348 G CA 0.158 45.272 45.100 0.024 0.000 0.625 348 G HN 0.666 nan 8.290 nan 0.000 0.532 349 R N 0.687 121.197 120.500 0.015 0.000 2.538 349 R HA 0.373 4.713 4.340 -0.000 0.000 0.282 349 R C 0.236 176.540 176.300 0.007 0.000 1.009 349 R CA 0.156 56.263 56.100 0.011 0.000 1.063 349 R CB 0.353 30.661 30.300 0.012 0.000 0.945 349 R HN 0.146 nan 8.270 nan 0.000 0.414 350 V N 5.677 125.594 119.914 0.004 0.000 2.644 350 V HA 0.461 4.581 4.120 -0.000 0.000 0.295 350 V C 0.085 176.180 176.094 0.002 0.000 1.053 350 V CA -0.399 61.900 62.300 -0.002 0.000 0.987 350 V CB 1.392 33.211 31.823 -0.007 0.000 1.006 350 V HN 0.721 nan 8.190 nan 0.000 0.472 351 V N 0.157 120.073 119.914 0.003 0.000 3.147 351 V HA 0.656 4.776 4.120 -0.000 0.000 0.306 351 V C -0.769 175.335 176.094 0.017 0.000 1.209 351 V CA -0.947 61.360 62.300 0.011 0.000 1.023 351 V CB 2.197 34.030 31.823 0.017 0.000 1.059 351 V HN 0.709 nan 8.190 nan 0.000 0.435 352 E N 1.763 121.975 120.200 0.021 0.000 2.354 352 E HA 0.442 4.792 4.350 -0.000 0.000 0.269 352 E C 0.550 177.188 176.600 0.063 0.000 1.036 352 E CA 0.508 56.928 56.400 0.033 0.000 0.876 352 E CB 1.676 31.390 29.700 0.024 0.000 1.009 352 E HN 1.135 nan 8.360 nan 0.000 0.416 353 G N 1.784 110.650 108.800 0.110 0.000 2.634 353 G HA2 0.008 3.968 3.960 -0.000 0.000 0.255 353 G HA3 0.008 3.968 3.960 -0.000 0.000 0.255 353 G C 0.368 175.347 174.900 0.131 0.000 1.205 353 G CA -0.425 44.785 45.100 0.182 0.000 0.884 353 G HN 0.512 nan 8.290 nan 0.000 0.549 354 N N -0.445 118.320 118.700 0.108 0.000 2.401 354 N HA 0.073 4.812 4.740 -0.000 0.000 0.264 354 N C -0.390 175.055 175.510 -0.108 0.000 1.238 354 N CA -0.153 52.889 53.050 -0.013 0.000 0.889 354 N CB 0.453 38.898 38.487 -0.070 0.000 1.196 354 N HN 0.511 nan 8.380 nan 0.000 0.511 355 H N 0.175 119.124 119.070 -0.202 0.000 2.525 355 H HA 0.196 4.752 4.556 -0.000 0.000 0.339 355 H C 0.906 176.108 175.328 -0.209 0.000 1.109 355 H CA -0.208 55.613 56.048 -0.378 0.000 1.352 355 H CB 2.656 31.781 29.762 -1.062 0.000 1.461 355 H HN -0.179 nan 8.280 nan 0.000 0.533 356 V N 3.068 122.940 119.914 -0.070 0.000 3.431 356 V HA -0.020 4.100 4.120 -0.000 0.000 0.253 356 V C 0.399 176.525 176.094 0.053 0.000 1.184 356 V CA 0.437 62.739 62.300 0.003 0.000 1.104 356 V CB 0.732 32.544 31.823 -0.018 0.000 0.799 356 V HN 0.581 nan 8.190 nan 0.000 0.462 357 V N -3.652 116.260 119.914 -0.003 0.000 3.048 357 V HA 0.585 4.705 4.120 -0.000 0.000 0.303 357 V C -1.736 174.352 176.094 -0.011 0.000 1.214 357 V CA -1.045 61.300 62.300 0.075 0.000 0.984 357 V CB 1.963 33.829 31.823 0.072 0.000 1.054 357 V HN 0.091 nan 8.190 nan 0.000 0.430 358 Y N 2.089 122.457 120.300 0.113 0.000 2.575 358 Y HA 0.612 5.162 4.550 -0.000 0.000 0.326 358 Y C 0.602 176.495 175.900 -0.012 0.000 0.979 358 Y CA -0.317 57.795 58.100 0.019 0.000 1.286 358 Y CB 1.421 39.823 38.460 -0.096 0.000 1.093 358 Y HN 0.757 nan 8.280 nan 0.000 0.501 359 R N 3.938 124.454 120.500 0.025 0.000 2.340 359 R HA 0.467 4.806 4.340 -0.000 0.000 0.300 359 R C -1.078 175.160 176.300 -0.103 0.000 1.069 359 R CA -0.210 55.869 56.100 -0.034 0.000 0.984 359 R CB 0.385 30.659 30.300 -0.044 0.000 1.003 359 R HN 0.487 nan 8.270 nan 0.000 0.459 360 I N 1.956 122.342 120.570 -0.308 0.000 2.646 360 I HA 0.285 4.454 4.170 -0.000 0.000 0.299 360 I C -0.268 175.559 176.117 -0.483 0.000 1.036 360 I CA -0.545 60.462 61.300 -0.489 0.000 1.074 360 I CB 1.811 39.185 38.000 -1.044 0.000 1.258 360 I HN 0.573 nan 8.210 nan 0.000 0.430 361 S N 3.245 118.778 115.700 -0.278 0.000 2.561 361 S HA 0.851 5.321 4.470 -0.000 0.000 0.303 361 S C -0.602 173.846 174.600 -0.253 0.000 1.110 361 S CA -0.378 57.648 58.200 -0.289 0.000 1.034 361 S CB 1.397 64.349 63.200 -0.414 0.000 1.010 361 S HN 0.787 nan 8.310 nan 0.000 0.482 362 A N 5.073 127.793 122.820 -0.166 0.000 2.282 362 A HA 0.779 5.098 4.320 -0.000 0.000 0.319 362 A C -1.656 175.913 177.584 -0.024 0.000 1.121 362 A CA -1.721 50.275 52.037 -0.070 0.000 0.836 362 A CB 0.448 19.493 19.000 0.074 0.000 1.146 362 A HN 0.709 nan 8.150 nan 0.000 0.494 363 P HA -0.008 nan 4.420 nan 0.000 0.239 363 P C 0.098 177.421 177.300 0.040 0.000 1.184 363 P CA 1.322 64.442 63.100 0.034 0.000 0.760 363 P CB 0.002 31.752 31.700 0.083 0.000 0.884 364 S N -3.463 112.272 115.700 0.057 0.000 2.615 364 S HA 0.404 4.873 4.470 -0.000 0.000 0.268 364 S C -2.816 171.825 174.600 0.068 0.000 1.146 364 S CA -1.182 57.051 58.200 0.054 0.000 0.818 364 S CB 1.474 64.713 63.200 0.065 0.000 1.111 364 S HN -0.334 nan 8.310 nan 0.000 0.465 365 P HA -0.012 nan 4.420 nan 0.000 0.215 365 P C 1.029 178.376 177.300 0.078 0.000 1.157 365 P CA 1.508 64.645 63.100 0.061 0.000 0.863 365 P CB -0.041 31.684 31.700 0.041 0.000 0.787 366 E N -0.037 120.204 120.200 0.068 0.000 2.026 366 E HA -0.232 4.118 4.350 -0.000 0.000 0.206 366 E C 2.050 178.710 176.600 0.099 0.000 1.028 366 E CA 1.314 57.754 56.400 0.066 0.000 0.845 366 E CB -1.043 28.690 29.700 0.055 0.000 0.772 366 E HN 0.221 nan 8.360 nan 0.000 0.462 367 E N 0.401 120.685 120.200 0.139 0.000 2.187 367 E HA -0.258 4.092 4.350 -0.000 0.000 0.199 367 E C 1.972 178.776 176.600 0.341 0.000 1.004 367 E CA 1.162 57.708 56.400 0.243 0.000 0.813 367 E CB -0.175 29.693 29.700 0.280 0.000 0.736 367 E HN 0.250 nan 8.360 nan 0.000 0.468 368 K N 0.603 121.155 120.400 0.253 0.000 2.103 368 K HA -0.126 4.194 4.320 -0.000 0.000 0.204 368 K C 1.863 178.591 176.600 0.214 0.000 1.052 368 K CA 0.950 57.422 56.287 0.309 0.000 0.945 368 K CB 0.204 32.850 32.500 0.245 0.000 0.722 368 K HN -0.129 nan 8.250 nan 0.000 0.443 369 E N 1.125 121.397 120.200 0.120 0.000 2.107 369 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 369 E C 1.787 178.390 176.600 0.005 0.000 0.982 369 E CA 1.064 57.489 56.400 0.043 0.000 0.809 369 E CB 0.087 29.804 29.700 0.028 0.000 0.756 369 E HN 0.451 nan 8.360 nan 0.000 0.459 370 E N -0.267 119.942 120.200 0.016 0.000 2.015 370 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 370 E C 0.736 177.256 176.600 -0.134 0.000 0.991 370 E CA 0.479 56.827 56.400 -0.087 0.000 0.802 370 E CB -0.269 29.350 29.700 -0.135 0.000 0.759 370 E HN 0.131 nan 8.360 nan 0.000 0.447 374 S N 1.675 117.295 115.700 -0.133 0.000 2.368 374 S HA -0.068 4.402 4.470 -0.000 0.000 0.225 374 S C 1.875 176.424 174.600 -0.086 0.000 1.030 374 S CA 1.387 59.506 58.200 -0.134 0.000 0.999 374 S CB -0.175 62.889 63.200 -0.227 0.000 0.844 374 S HN 0.185 nan 8.310 nan 0.000 0.459 375 I N 1.371 121.904 120.570 -0.062 0.000 2.202 375 I HA -0.169 4.001 4.170 -0.000 0.000 0.242 375 I C 2.527 178.611 176.117 -0.055 0.000 1.091 375 I CA 1.159 62.442 61.300 -0.028 0.000 1.368 375 I CB -0.284 37.712 38.000 -0.006 0.000 1.058 375 I HN 0.220 nan 8.210 nan 0.000 0.410 376 K N 1.335 121.685 120.400 -0.083 0.000 2.209 376 K HA -0.147 4.173 4.320 -0.000 0.000 0.204 376 K C 1.961 178.527 176.600 -0.057 0.000 1.048 376 K CA 1.310 57.554 56.287 -0.072 0.000 0.940 376 K CB -0.007 32.445 32.500 -0.080 0.000 0.729 376 K HN 0.331 nan 8.250 nan 0.000 0.451 377 A N -0.293 122.491 122.820 -0.059 0.000 2.123 377 A HA 0.039 4.358 4.320 -0.000 0.000 0.214 377 A C 1.655 179.213 177.584 -0.045 0.000 1.152 377 A CA 0.872 52.879 52.037 -0.049 0.000 0.728 377 A CB 0.137 19.105 19.000 -0.054 0.000 0.814 377 A HN 0.232 nan 8.150 nan 0.000 0.464 378 S N -0.464 115.208 115.700 -0.047 0.000 2.535 378 S HA 0.199 4.669 4.470 -0.000 0.000 0.214 378 S C 1.410 175.980 174.600 -0.049 0.000 0.980 378 S CA -0.106 58.065 58.200 -0.048 0.000 0.907 378 S CB -0.227 62.948 63.200 -0.043 0.000 0.790 378 S HN 0.548 nan 8.310 nan 0.000 0.510 379 I N 1.533 122.075 120.570 -0.046 0.000 2.361 379 I HA -0.089 4.080 4.170 -0.000 0.000 0.251 379 I C 0.389 176.479 176.117 -0.044 0.000 1.133 379 I CA 0.678 61.949 61.300 -0.048 0.000 1.413 379 I CB -0.205 37.764 38.000 -0.053 0.000 1.073 379 I HN 0.079 nan 8.210 nan 0.000 0.424 380 S N 2.215 117.893 115.700 -0.037 0.000 2.416 380 S HA 0.188 4.658 4.470 -0.000 0.000 0.302 380 S C 0.281 174.865 174.600 -0.027 0.000 1.120 380 S CA -0.506 57.678 58.200 -0.027 0.000 1.067 380 S CB 0.181 63.371 63.200 -0.016 0.000 1.057 380 S HN 0.179 nan 8.310 nan 0.000 0.518 381 R N 2.650 123.131 120.500 -0.031 0.000 2.566 381 R HA -0.068 4.272 4.340 -0.000 0.000 0.273 381 R C -0.292 176.002 176.300 -0.011 0.000 0.981 381 R CA 0.330 56.410 56.100 -0.034 0.000 1.091 381 R CB 0.062 30.343 30.300 -0.031 0.000 0.924 381 R HN 0.459 nan 8.270 nan 0.000 0.411 382 D N 4.430 124.829 120.400 -0.003 0.000 2.280 382 D HA 0.229 4.869 4.640 -0.000 0.000 0.243 382 D C -1.897 174.446 176.300 0.071 0.000 1.129 382 D CA -2.333 51.712 54.000 0.075 0.000 0.848 382 D CB 1.616 42.484 40.800 0.113 0.000 1.107 382 D HN 0.328 nan 8.370 nan 0.000 0.471 383 P HA 0.052 nan 4.420 nan 0.000 0.225 383 P C 0.639 177.763 177.300 -0.293 0.000 1.156 383 P CA 0.632 63.604 63.100 -0.213 0.000 0.787 383 P CB 0.125 31.576 31.700 -0.416 0.000 0.802 384 F N -3.389 116.607 119.950 0.077 0.000 2.619 384 F HA 0.099 4.626 4.527 -0.000 0.000 0.293 384 F C 2.206 178.071 175.800 0.108 0.000 1.119 384 F CA 0.435 58.478 58.000 0.073 0.000 1.445 384 F CB -0.700 38.334 39.000 0.057 0.000 1.119 384 F HN -0.108 nan 8.300 nan 0.000 0.573 385 Y N -0.036 120.361 120.300 0.162 0.000 2.397 385 Y HA 0.041 4.591 4.550 -0.000 0.000 0.292 385 Y C 1.123 177.055 175.900 0.054 0.000 1.115 385 Y CA 0.137 58.296 58.100 0.098 0.000 1.208 385 Y CB 0.309 38.821 38.460 0.087 0.000 1.046 385 Y HN -0.110 nan 8.280 nan 0.000 0.552 389 A N 0.000 122.823 122.820 0.004 0.000 2.254 389 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 389 A CA 0.000 52.044 52.037 0.012 0.000 0.836 389 A CB 0.000 19.017 19.000 0.027 0.000 0.831 389 A HN 0.000 nan 8.150 nan 0.000 0.486