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 1cr2_1_A DATA FIRST_RESID 271 DATA SEQUENCE MRERIREHLS SEESVGLLFS GCTGINDKTL GARGGEVIMV TSGSGMGKST DATA SEQUENCE FVRQQALQWG TAMGKKVGLA MLEESVEETA EDLIGLHNRV RLRQSDSLKR DATA SEQUENCE EIIENGKFDQ WFDELFGNDT FHLYDSFXEA ETDRLLAKLA YMRSGLGCDV DATA SEQUENCE IILDHISIXX XXXXXXXXRK MIDNLMTKLK GFAKSTGVVL VVICHLKXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXSG ALRQLSDTII ALERNXXXXX XNLVLVRILK DATA SEQUENCE CRFTGDTGIA GYMEYNKETG WLEPSSY 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 271 M HA 0.000 nan 4.480 nan 0.000 0.227 271 M C 0.000 176.300 176.300 -0.000 0.000 1.140 271 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 271 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 272 R N 1.380 121.882 120.500 0.003 0.000 2.154 272 R HA -0.203 4.138 4.340 0.001 0.000 0.236 272 R C 1.221 177.530 176.300 0.015 0.000 1.121 272 R CA 2.779 58.884 56.100 0.009 0.000 0.915 272 R CB -0.388 29.916 30.300 0.006 0.000 0.856 272 R HN 0.452 nan 8.270 nan 0.000 0.431 273 E N 0.094 120.301 120.200 0.012 0.000 2.204 273 E HA -0.219 4.131 4.350 0.001 0.000 0.195 273 E C 2.067 178.681 176.600 0.023 0.000 0.990 273 E CA 0.901 57.310 56.400 0.016 0.000 0.821 273 E CB -0.280 29.426 29.700 0.011 0.000 0.750 273 E HN 0.413 nan 8.360 nan 0.000 0.477 274 R N 0.321 120.832 120.500 0.018 0.000 2.075 274 R HA -0.072 4.269 4.340 0.001 0.000 0.232 274 R C 2.212 178.538 176.300 0.042 0.000 1.126 274 R CA 0.839 56.950 56.100 0.017 0.000 0.963 274 R CB 0.076 30.373 30.300 -0.005 0.000 0.858 274 R HN 0.077 nan 8.270 nan 0.000 0.435 275 I N 0.331 120.926 120.570 0.043 0.000 2.333 275 I HA -0.168 4.002 4.170 0.001 0.000 0.246 275 I C 2.449 178.640 176.117 0.123 0.000 1.106 275 I CA 1.027 62.379 61.300 0.088 0.000 1.411 275 I CB -1.227 36.805 38.000 0.053 0.000 1.082 275 I HN 0.243 nan 8.210 nan 0.000 0.420 276 R N 1.303 121.845 120.500 0.069 0.000 2.103 276 R HA -0.268 4.073 4.340 0.001 0.000 0.234 276 R C 2.266 178.596 176.300 0.051 0.000 1.132 276 R CA 2.341 58.470 56.100 0.049 0.000 0.925 276 R CB -0.252 30.066 30.300 0.030 0.000 0.842 276 R HN 0.183 nan 8.270 nan 0.000 0.430 277 E N -0.419 119.813 120.200 0.055 0.000 2.160 277 E HA -0.246 4.105 4.350 0.001 0.000 0.195 277 E C 1.769 178.409 176.600 0.066 0.000 0.991 277 E CA 1.958 58.386 56.400 0.047 0.000 0.810 277 E CB -0.278 29.448 29.700 0.044 0.000 0.742 277 E HN 0.525 nan 8.360 nan 0.000 0.466 278 H N -0.298 118.773 119.070 0.003 0.000 2.357 278 H HA 0.010 4.567 4.556 0.001 0.000 0.301 278 H C 1.855 177.189 175.328 0.010 0.000 1.082 278 H CA 1.945 57.996 56.048 0.006 0.000 1.342 278 H CB -0.213 29.552 29.762 0.004 0.000 1.389 278 H HN 0.208 nan 8.280 nan 0.000 0.511 279 L N -0.038 121.137 121.223 -0.079 0.000 2.093 279 L HA -0.078 4.262 4.340 0.001 0.000 0.208 279 L C 1.630 178.442 176.870 -0.097 0.000 1.085 279 L CA 1.356 56.126 54.840 -0.117 0.000 0.755 279 L CB -0.404 41.649 42.059 -0.010 0.000 0.904 279 L HN 0.392 nan 8.230 nan 0.000 0.435 280 S N -2.824 112.843 115.700 -0.055 0.000 2.582 280 S HA 0.229 4.700 4.470 0.001 0.000 0.249 280 S C 0.727 175.300 174.600 -0.046 0.000 1.072 280 S CA -0.309 57.867 58.200 -0.040 0.000 1.115 280 S CB 0.700 63.889 63.200 -0.018 0.000 0.790 280 S HN 0.180 nan 8.310 nan 0.000 0.459 281 S N 0.430 116.084 115.700 -0.076 0.000 2.631 281 S HA 0.160 4.631 4.470 0.001 0.000 0.248 281 S C -0.348 174.203 174.600 -0.082 0.000 0.949 281 S CA -0.511 57.651 58.200 -0.062 0.000 1.470 281 S CB 0.318 63.497 63.200 -0.035 0.000 1.248 281 S HN 0.733 nan 8.310 nan 0.000 0.662 282 E N 2.269 122.393 120.200 -0.127 0.000 2.130 282 E HA 0.225 4.576 4.350 0.001 0.000 0.284 282 E C -0.597 175.973 176.600 -0.050 0.000 1.018 282 E CA -0.188 56.145 56.400 -0.112 0.000 0.817 282 E CB 0.610 30.183 29.700 -0.212 0.000 1.078 282 E HN 0.036 nan 8.360 nan 0.000 0.396 283 E N 3.170 123.344 120.200 -0.043 0.000 1.941 283 E HA 0.017 4.368 4.350 0.001 0.000 0.275 283 E C 0.485 177.038 176.600 -0.078 0.000 1.113 283 E CA 0.039 56.399 56.400 -0.066 0.000 0.878 283 E CB 0.436 30.077 29.700 -0.099 0.000 1.070 283 E HN 0.537 nan 8.360 nan 0.000 0.399 284 S N 2.849 118.542 115.700 -0.012 0.000 2.388 284 S HA 0.017 4.488 4.470 0.001 0.000 0.223 284 S C 0.698 175.195 174.600 -0.172 0.000 1.034 284 S CA 0.116 58.344 58.200 0.046 0.000 0.963 284 S CB 0.189 63.536 63.200 0.245 0.000 0.827 284 S HN 0.225 nan 8.310 nan 0.000 0.481 285 V N 2.576 122.433 119.914 -0.096 0.000 2.385 285 V HA 0.639 4.760 4.120 0.001 0.000 0.269 285 V C 1.107 177.106 176.094 -0.160 0.000 1.043 285 V CA -0.153 62.086 62.300 -0.103 0.000 0.906 285 V CB 0.419 32.221 31.823 -0.036 0.000 0.995 285 V HN 0.553 nan 8.190 nan 0.000 0.467 286 G N 3.888 112.565 108.800 -0.205 0.000 2.641 286 G HA2 0.505 4.466 3.960 0.001 0.000 0.239 286 G HA3 0.505 4.466 3.960 0.001 0.000 0.239 286 G C -0.461 174.291 174.900 -0.247 0.000 1.402 286 G CA -0.932 44.020 45.100 -0.247 0.000 1.046 286 G HN 0.477 nan 8.290 nan 0.000 0.565 287 L N 0.414 121.411 121.223 -0.377 0.000 2.584 287 L HA 0.142 4.482 4.340 0.001 0.000 0.272 287 L C 0.598 177.302 176.870 -0.277 0.000 1.195 287 L CA 0.368 54.941 54.840 -0.446 0.000 0.920 287 L CB 0.133 41.605 42.059 -0.978 0.000 1.173 287 L HN 0.185 nan 8.230 nan 0.000 0.489 288 L N 4.749 125.943 121.223 -0.048 0.000 2.416 288 L HA 0.188 4.529 4.340 0.001 0.000 0.272 288 L C 0.238 177.217 176.870 0.182 0.000 1.161 288 L CA -0.074 54.805 54.840 0.065 0.000 0.845 288 L CB 0.200 42.319 42.059 0.099 0.000 1.119 288 L HN 0.372 nan 8.230 nan 0.000 0.464 289 F N 0.673 120.788 119.950 0.274 0.000 2.399 289 F HA 0.273 4.801 4.527 0.001 0.000 0.313 289 F C 0.877 176.722 175.800 0.076 0.000 1.202 289 F CA 0.211 58.321 58.000 0.183 0.000 1.192 289 F CB 1.125 40.234 39.000 0.182 0.000 1.256 289 F HN 0.395 nan 8.300 nan 0.000 0.558 290 S N -1.000 114.813 115.700 0.189 0.000 2.595 290 S HA 0.568 5.039 4.470 0.001 0.000 0.281 290 S C 0.364 175.046 174.600 0.137 0.000 1.117 290 S CA -0.201 58.070 58.200 0.120 0.000 0.873 290 S CB 1.615 64.842 63.200 0.046 0.000 1.108 290 S HN 1.074 nan 8.310 nan 0.000 0.477 291 G N 0.178 109.063 108.800 0.142 0.000 2.253 291 G HA2 -0.235 3.726 3.960 0.001 0.000 0.251 291 G HA3 -0.235 3.726 3.960 0.001 0.000 0.251 291 G C 0.291 175.296 174.900 0.175 0.000 0.998 291 G CA 0.208 45.408 45.100 0.167 0.000 0.621 291 G HN 1.086 nan 8.290 nan 0.000 0.524 292 C N 3.196 122.606 119.300 0.182 0.000 2.521 292 C HA 0.664 5.125 4.460 0.001 0.000 0.291 292 C C 0.905 175.973 174.990 0.130 0.000 1.074 292 C CA 0.191 59.303 59.018 0.157 0.000 1.495 292 C CB -0.755 27.078 27.740 0.156 0.000 1.862 292 C HN 0.475 nan 8.230 nan 0.000 0.418 293 T N 4.118 118.742 114.554 0.117 0.000 2.734 293 T HA 0.404 4.755 4.350 0.001 0.000 0.269 293 T C 1.295 176.051 174.700 0.094 0.000 0.964 293 T CA 1.690 63.851 62.100 0.102 0.000 1.226 293 T CB 0.032 68.956 68.868 0.093 0.000 0.910 293 T HN 1.381 nan 8.240 nan 0.000 0.534 294 G N 2.940 111.794 108.800 0.090 0.000 3.006 294 G HA2 -0.179 3.782 3.960 0.001 0.000 0.195 294 G HA3 -0.179 3.782 3.960 0.001 0.000 0.195 294 G C 1.036 175.976 174.900 0.067 0.000 1.034 294 G CA -0.084 45.059 45.100 0.071 0.000 0.807 294 G HN 0.612 nan 8.290 nan 0.000 0.469 295 I N 1.516 122.128 120.570 0.070 0.000 2.151 295 I HA -0.222 3.949 4.170 0.001 0.000 0.243 295 I C 2.460 178.656 176.117 0.133 0.000 1.080 295 I CA 2.176 63.504 61.300 0.047 0.000 1.339 295 I CB -0.540 37.467 38.000 0.012 0.000 1.039 295 I HN 0.297 nan 8.210 nan 0.000 0.409 296 N N 0.490 119.310 118.700 0.200 0.000 2.223 296 N HA -0.186 4.554 4.740 0.001 0.000 0.185 296 N C 1.438 177.037 175.510 0.149 0.000 1.016 296 N CA 0.983 54.165 53.050 0.221 0.000 0.863 296 N CB -0.024 38.582 38.487 0.200 0.000 0.983 296 N HN 0.295 nan 8.380 nan 0.000 0.429 297 D N 0.824 121.293 120.400 0.115 0.000 2.117 297 D HA -0.091 4.549 4.640 0.001 0.000 0.197 297 D C 1.434 177.789 176.300 0.090 0.000 0.987 297 D CA 1.144 55.198 54.000 0.091 0.000 0.829 297 D CB 0.073 40.916 40.800 0.072 0.000 0.961 297 D HN 0.226 nan 8.370 nan 0.000 0.460 298 K N -0.506 119.945 120.400 0.085 0.000 2.426 298 K HA 0.033 4.354 4.320 0.001 0.000 0.193 298 K C 1.517 178.181 176.600 0.107 0.000 1.028 298 K CA 0.794 57.127 56.287 0.077 0.000 1.047 298 K CB 0.649 33.176 32.500 0.044 0.000 0.821 298 K HN 0.226 nan 8.250 nan 0.000 0.513 299 T N -3.179 111.460 114.554 0.141 0.000 2.980 299 T HA 0.193 4.544 4.350 0.001 0.000 0.252 299 T C 0.895 175.708 174.700 0.187 0.000 0.962 299 T CA -0.350 61.859 62.100 0.181 0.000 0.932 299 T CB 0.268 69.268 68.868 0.219 0.000 1.188 299 T HN 0.121 nan 8.240 nan 0.000 0.500 300 L N 0.926 122.252 121.223 0.171 0.000 4.560 300 L HA -0.138 4.203 4.340 0.001 0.000 0.415 300 L C 0.960 177.869 176.870 0.067 0.000 1.123 300 L CA 0.326 55.235 54.840 0.116 0.000 0.991 300 L CB -2.137 39.993 42.059 0.117 0.000 2.127 300 L HN 1.078 nan 8.230 nan 0.000 0.765 301 G N -0.908 107.998 108.800 0.178 0.000 2.728 301 G HA2 0.140 4.100 3.960 0.001 0.000 0.294 301 G HA3 0.140 4.100 3.960 0.001 0.000 0.294 301 G C -0.200 174.695 174.900 -0.008 0.000 1.342 301 G CA -0.179 44.967 45.100 0.077 0.000 0.866 301 G HN 1.302 nan 8.290 nan 0.000 0.534 302 A N 0.352 123.008 122.820 -0.274 0.000 2.252 302 A HA 0.772 5.093 4.320 0.001 0.000 0.309 302 A C 0.722 178.121 177.584 -0.308 0.000 1.285 302 A CA 0.004 51.892 52.037 -0.248 0.000 0.900 302 A CB 0.424 19.170 19.000 -0.422 0.000 1.157 302 A HN 0.779 nan 8.150 nan 0.000 0.536 303 R N 1.403 121.748 120.500 -0.260 0.000 2.532 303 R HA 0.493 4.834 4.340 0.001 0.000 0.272 303 R C 0.823 176.984 176.300 -0.231 0.000 1.032 303 R CA 0.076 56.008 56.100 -0.280 0.000 1.089 303 R CB 1.116 31.210 30.300 -0.342 0.000 1.098 303 R HN 0.785 nan 8.270 nan 0.000 0.526 304 G N -0.714 107.956 108.800 -0.216 0.000 2.442 304 G HA2 0.381 4.342 3.960 0.001 0.000 0.249 304 G HA3 0.381 4.342 3.960 0.001 0.000 0.249 304 G C 0.740 175.547 174.900 -0.154 0.000 1.263 304 G CA 0.300 45.284 45.100 -0.193 0.000 0.846 304 G HN 0.724 nan 8.290 nan 0.000 0.555 305 G N 0.949 109.654 108.800 -0.158 0.000 2.213 305 G HA2 -0.218 3.743 3.960 0.001 0.000 0.236 305 G HA3 -0.218 3.743 3.960 0.001 0.000 0.236 305 G C 0.263 175.110 174.900 -0.089 0.000 0.991 305 G CA 0.412 45.435 45.100 -0.128 0.000 0.629 305 G HN 0.750 nan 8.290 nan 0.000 0.517 306 E N -0.399 119.751 120.200 -0.084 0.000 2.222 306 E HA 0.596 4.947 4.350 0.001 0.000 0.272 306 E C -0.550 176.038 176.600 -0.019 0.000 0.982 306 E CA -0.739 55.640 56.400 -0.035 0.000 0.842 306 E CB 2.482 32.164 29.700 -0.030 0.000 1.144 306 E HN 0.049 nan 8.360 nan 0.000 0.397 307 V N 4.094 124.021 119.914 0.021 0.000 2.398 307 V HA 0.236 4.356 4.120 0.001 0.000 0.286 307 V C -0.417 175.725 176.094 0.081 0.000 1.026 307 V CA -0.618 61.711 62.300 0.048 0.000 0.868 307 V CB 1.192 33.047 31.823 0.054 0.000 0.982 307 V HN 0.513 nan 8.190 nan 0.000 0.443 308 I N 5.939 126.579 120.570 0.116 0.000 2.321 308 I HA 0.410 4.580 4.170 0.001 0.000 0.291 308 I C 0.004 176.210 176.117 0.149 0.000 0.998 308 I CA -0.297 61.102 61.300 0.166 0.000 1.227 308 I CB 1.458 39.623 38.000 0.275 0.000 1.368 308 I HN 0.664 nan 8.210 nan 0.000 0.466 309 M N 7.819 127.489 119.600 0.116 0.000 2.180 309 M HA 0.521 5.001 4.480 0.001 0.000 0.350 309 M C -1.546 174.803 176.300 0.082 0.000 1.125 309 M CA -0.205 55.149 55.300 0.090 0.000 1.031 309 M CB 1.326 33.963 32.600 0.061 0.000 1.623 309 M HN 0.279 nan 8.290 nan 0.000 0.451 310 V N 4.537 124.503 119.914 0.086 0.000 2.444 310 V HA 0.665 4.786 4.120 0.001 0.000 0.294 310 V C -0.208 175.899 176.094 0.023 0.000 1.022 310 V CA -0.378 61.958 62.300 0.059 0.000 0.850 310 V CB 1.618 33.530 31.823 0.149 0.000 0.992 310 V HN 0.982 nan 8.190 nan 0.000 0.426 311 T N 2.795 117.337 114.554 -0.019 0.000 2.838 311 T HA 0.890 5.241 4.350 0.001 0.000 0.292 311 T C -0.772 173.906 174.700 -0.036 0.000 1.113 311 T CA 0.399 62.495 62.100 -0.008 0.000 1.008 311 T CB 1.909 70.779 68.868 0.004 0.000 1.259 311 T HN 1.483 nan 8.240 nan 0.000 0.520 312 S N -0.371 115.323 115.700 -0.010 0.000 2.686 312 S HA 0.443 4.914 4.470 0.001 0.000 0.272 312 S C -0.023 174.561 174.600 -0.026 0.000 0.937 312 S CA -0.397 57.780 58.200 -0.038 0.000 1.009 312 S CB -0.558 62.598 63.200 -0.074 0.000 1.276 312 S HN 1.389 nan 8.310 nan 0.000 0.459 313 G N 0.562 109.327 108.800 -0.058 0.000 2.664 313 G HA2 0.588 4.549 3.960 0.001 0.000 0.242 313 G HA3 0.588 4.549 3.960 0.001 0.000 0.242 313 G C 0.671 175.483 174.900 -0.148 0.000 1.225 313 G CA 0.036 45.080 45.100 -0.092 0.000 0.849 313 G HN 1.820 nan 8.290 nan 0.000 0.581 314 S N -1.157 114.386 115.700 -0.262 0.000 2.558 314 S HA 0.468 4.939 4.470 0.001 0.000 0.287 314 S C 1.783 176.271 174.600 -0.187 0.000 1.321 314 S CA 0.996 58.984 58.200 -0.352 0.000 1.048 314 S CB -0.081 62.886 63.200 -0.388 0.000 0.844 314 S HN 2.398 nan 8.310 nan 0.000 0.512 315 G N 0.781 109.491 108.800 -0.150 0.000 2.205 315 G HA2 -0.261 3.700 3.960 0.001 0.000 0.269 315 G HA3 -0.261 3.700 3.960 0.001 0.000 0.269 315 G C 0.826 175.653 174.900 -0.120 0.000 0.977 315 G CA 1.178 46.210 45.100 -0.115 0.000 0.652 315 G HN 0.721 nan 8.290 nan 0.000 0.539 316 M N -0.120 119.413 119.600 -0.113 0.000 2.557 316 M HA 0.355 4.836 4.480 0.001 0.000 0.259 316 M C 2.067 178.295 176.300 -0.119 0.000 1.086 316 M CA 1.803 57.036 55.300 -0.111 0.000 1.096 316 M CB 0.056 32.599 32.600 -0.096 0.000 1.424 316 M HN 1.337 nan 8.290 nan 0.000 0.488 317 G N -1.382 107.356 108.800 -0.104 0.000 2.164 317 G HA2 -0.216 3.745 3.960 0.001 0.000 0.154 317 G HA3 -0.216 3.745 3.960 0.001 0.000 0.154 317 G C 0.969 175.865 174.900 -0.007 0.000 1.014 317 G CA 0.337 45.385 45.100 -0.087 0.000 0.683 317 G HN 0.372 nan 8.290 nan 0.000 0.500 318 K N 0.942 121.341 120.400 -0.002 0.000 1.987 318 K HA -0.027 4.294 4.320 0.001 0.000 0.216 318 K C 2.731 179.398 176.600 0.112 0.000 1.051 318 K CA 1.996 58.315 56.287 0.053 0.000 0.942 318 K CB -0.422 32.097 32.500 0.033 0.000 0.722 318 K HN 0.254 nan 8.250 nan 0.000 0.444 319 S N 0.075 115.808 115.700 0.055 0.000 2.359 319 S HA -0.205 4.266 4.470 0.001 0.000 0.223 319 S C 2.035 176.645 174.600 0.017 0.000 1.039 319 S CA 1.975 60.200 58.200 0.041 0.000 1.042 319 S CB -0.555 62.660 63.200 0.025 0.000 0.915 319 S HN 0.392 nan 8.310 nan 0.000 0.439 320 T N 1.611 116.173 114.554 0.013 0.000 2.607 320 T HA -0.150 4.201 4.350 0.001 0.000 0.267 320 T C 1.413 176.094 174.700 -0.032 0.000 1.049 320 T CA 1.701 63.790 62.100 -0.019 0.000 1.162 320 T CB -0.612 68.276 68.868 0.033 0.000 0.863 320 T HN 0.460 nan 8.240 nan 0.000 0.424 321 F N 1.521 121.422 119.950 -0.081 0.000 2.091 321 F HA -0.197 4.330 4.527 0.001 0.000 0.299 321 F C 2.251 177.990 175.800 -0.101 0.000 1.103 321 F CA 1.221 59.175 58.000 -0.077 0.000 1.228 321 F CB -0.474 38.496 39.000 -0.050 0.000 0.984 321 F HN -0.074 nan 8.300 nan 0.000 0.477 322 V N 0.475 120.348 119.914 -0.069 0.000 2.427 322 V HA -0.250 3.871 4.120 0.001 0.000 0.248 322 V C 2.441 178.389 176.094 -0.243 0.000 1.051 322 V CA 2.126 64.329 62.300 -0.161 0.000 1.048 322 V CB -0.652 31.213 31.823 0.069 0.000 0.666 322 V HN 0.265 nan 8.190 nan 0.000 0.456 323 R N -0.522 119.864 120.500 -0.191 0.000 2.096 323 R HA -0.184 4.157 4.340 0.001 0.000 0.235 323 R C 2.444 178.526 176.300 -0.363 0.000 1.127 323 R CA 1.588 57.554 56.100 -0.223 0.000 0.968 323 R CB -0.280 29.900 30.300 -0.200 0.000 0.861 323 R HN 0.566 nan 8.270 nan 0.000 0.440 324 Q N -0.248 119.270 119.800 -0.469 0.000 2.084 324 Q HA -0.186 4.155 4.340 0.001 0.000 0.202 324 Q C 2.099 177.799 176.000 -0.500 0.000 0.978 324 Q CA 1.271 56.714 55.803 -0.600 0.000 0.844 324 Q CB 0.173 28.580 28.738 -0.552 0.000 0.898 324 Q HN 0.320 nan 8.270 nan 0.000 0.426 325 Q N -0.373 119.020 119.800 -0.679 0.000 2.079 325 Q HA -0.105 4.236 4.340 0.001 0.000 0.200 325 Q C 2.031 177.407 176.000 -1.039 0.000 0.974 325 Q CA 1.346 56.498 55.803 -1.085 0.000 0.840 325 Q CB -0.419 27.460 28.738 -1.433 0.000 0.898 325 Q HN 0.364 nan 8.270 nan 0.000 0.430 326 A N 1.160 123.675 122.820 -0.508 0.000 1.902 326 A HA -0.171 4.150 4.320 0.001 0.000 0.217 326 A C 2.170 179.835 177.584 0.134 0.000 1.181 326 A CA 1.330 53.349 52.037 -0.030 0.000 0.623 326 A CB -0.683 18.343 19.000 0.044 0.000 0.818 326 A HN 0.294 nan 8.150 nan 0.000 0.443 327 L N -0.591 120.606 121.223 -0.044 0.000 2.017 327 L HA -0.188 4.152 4.340 0.001 0.000 0.208 327 L C 2.544 179.501 176.870 0.144 0.000 1.073 327 L CA 2.070 56.935 54.840 0.041 0.000 0.745 327 L CB -0.674 41.316 42.059 -0.114 0.000 0.894 327 L HN 0.359 nan 8.230 nan 0.000 0.432 328 Q N -1.414 118.399 119.800 0.022 0.000 2.016 328 Q HA -0.193 4.148 4.340 0.001 0.000 0.200 328 Q C 2.172 178.248 176.000 0.127 0.000 0.978 328 Q CA 1.614 57.445 55.803 0.047 0.000 0.833 328 Q CB -0.704 28.007 28.738 -0.044 0.000 0.895 328 Q HN 0.534 nan 8.270 nan 0.000 0.427 329 W N 0.511 121.818 121.300 0.011 0.000 2.318 329 W HA -0.112 4.548 4.660 0.001 0.000 0.313 329 W C 2.317 178.791 176.519 -0.075 0.000 1.221 329 W CA 1.497 58.814 57.345 -0.045 0.000 1.266 329 W CB -1.413 28.011 29.460 -0.060 0.000 1.150 329 W HN 0.284 nan 8.180 nan 0.000 0.496 330 G N -0.895 108.007 108.800 0.169 0.000 2.408 330 G HA2 -0.192 3.768 3.960 0.001 0.000 0.215 330 G HA3 -0.192 3.768 3.960 0.001 0.000 0.215 330 G C 1.549 176.358 174.900 -0.153 0.000 1.156 330 G CA 2.043 47.031 45.100 -0.188 0.000 0.793 330 G HN 0.334 nan 8.290 nan 0.000 0.535 331 T N -1.541 113.036 114.554 0.039 0.000 2.866 331 T HA 0.384 4.735 4.350 0.001 0.000 0.250 331 T C 2.562 177.282 174.700 0.033 0.000 1.033 331 T CA 1.500 63.619 62.100 0.032 0.000 1.145 331 T CB -0.272 68.648 68.868 0.087 0.000 0.866 331 T HN 0.219 nan 8.240 nan 0.000 0.434 332 A N 1.137 123.994 122.820 0.062 0.000 1.903 332 A HA 0.395 4.715 4.320 0.001 0.000 0.213 332 A C 2.212 179.820 177.584 0.040 0.000 1.185 332 A CA 1.001 53.068 52.037 0.050 0.000 0.628 332 A CB -0.628 18.407 19.000 0.059 0.000 0.830 332 A HN 0.439 nan 8.150 nan 0.000 0.446 333 M N -0.634 119.006 119.600 0.066 0.000 2.619 333 M HA 0.197 4.678 4.480 0.001 0.000 0.251 333 M C 1.276 177.568 176.300 -0.013 0.000 1.106 333 M CA 0.988 56.312 55.300 0.040 0.000 1.086 333 M CB 0.028 32.679 32.600 0.084 0.000 1.465 333 M HN 0.641 nan 8.290 nan 0.000 0.506 334 G N 0.486 109.270 108.800 -0.028 0.000 2.198 334 G HA2 -0.237 3.724 3.960 0.001 0.000 0.260 334 G HA3 -0.237 3.724 3.960 0.001 0.000 0.260 334 G C 0.066 174.914 174.900 -0.087 0.000 1.025 334 G CA 0.054 45.117 45.100 -0.062 0.000 0.769 334 G HN 0.339 nan 8.290 nan 0.000 0.507 335 K N -0.028 120.317 120.400 -0.091 0.000 2.095 335 K HA 0.441 4.761 4.320 0.001 0.000 0.252 335 K C 0.425 176.934 176.600 -0.150 0.000 0.977 335 K CA -0.563 55.659 56.287 -0.109 0.000 0.900 335 K CB 1.241 33.673 32.500 -0.113 0.000 1.060 335 K HN 0.228 nan 8.250 nan 0.000 0.449 336 K N 1.405 121.737 120.400 -0.113 0.000 2.248 336 K HA 0.294 4.615 4.320 0.001 0.000 0.281 336 K C -0.575 176.011 176.600 -0.024 0.000 1.054 336 K CA -0.523 55.706 56.287 -0.096 0.000 0.903 336 K CB 1.216 33.728 32.500 0.020 0.000 1.077 336 K HN 0.191 nan 8.250 nan 0.000 0.474 337 V N 2.151 122.035 119.914 -0.051 0.000 2.435 337 V HA 0.436 4.557 4.120 0.001 0.000 0.290 337 V C 0.457 176.706 176.094 0.259 0.000 1.030 337 V CA -0.886 61.496 62.300 0.137 0.000 0.881 337 V CB 1.718 33.686 31.823 0.241 0.000 0.983 337 V HN 0.909 nan 8.190 nan 0.000 0.445 338 G N 4.000 112.956 108.800 0.260 0.000 2.379 338 G HA2 0.688 4.649 3.960 0.001 0.000 0.327 338 G HA3 0.688 4.649 3.960 0.001 0.000 0.327 338 G C -1.343 173.711 174.900 0.258 0.000 1.145 338 G CA -0.484 44.794 45.100 0.296 0.000 0.905 338 G HN 0.517 nan 8.290 nan 0.000 0.466 339 L N 1.728 123.098 121.223 0.245 0.000 2.343 339 L HA 0.625 4.966 4.340 0.001 0.000 0.278 339 L C 0.338 177.346 176.870 0.230 0.000 0.996 339 L CA -0.484 54.478 54.840 0.203 0.000 0.831 339 L CB 2.127 44.283 42.059 0.162 0.000 1.232 339 L HN 0.642 nan 8.230 nan 0.000 0.413 340 A N 5.615 128.549 122.820 0.190 0.000 2.256 340 A HA 0.806 5.127 4.320 0.001 0.000 0.317 340 A C -0.384 177.293 177.584 0.155 0.000 1.318 340 A CA -0.589 51.570 52.037 0.202 0.000 0.894 340 A CB 0.386 19.313 19.000 -0.121 0.000 1.165 340 A HN 0.513 nan 8.150 nan 0.000 0.525 341 M N 4.232 124.014 119.600 0.303 0.000 2.157 341 M HA 0.294 4.774 4.480 0.001 0.000 0.354 341 M C 0.323 176.791 176.300 0.281 0.000 1.170 341 M CA -0.435 54.999 55.300 0.223 0.000 1.060 341 M CB 0.724 33.435 32.600 0.185 0.000 1.615 341 M HN 0.510 nan 8.290 nan 0.000 0.460 342 L N 1.666 122.956 121.223 0.111 0.000 2.298 342 L HA 0.012 4.353 4.340 0.001 0.000 0.209 342 L C 2.353 179.230 176.870 0.012 0.000 1.084 342 L CA 1.463 56.342 54.840 0.065 0.000 0.816 342 L CB -0.944 41.039 42.059 -0.127 0.000 0.967 342 L HN 0.906 nan 8.230 nan 0.000 0.460 343 E N 1.389 121.585 120.200 -0.007 0.000 2.067 343 E HA -0.024 4.327 4.350 0.001 0.000 0.194 343 E C 0.897 177.547 176.600 0.085 0.000 0.950 343 E CA 0.165 56.590 56.400 0.042 0.000 0.872 343 E CB -0.477 29.301 29.700 0.130 0.000 0.877 343 E HN 0.585 nan 8.360 nan 0.000 0.470 344 E N 0.841 121.106 120.200 0.109 0.000 2.369 344 E HA 0.361 4.711 4.350 0.001 0.000 0.255 344 E C 0.249 176.900 176.600 0.085 0.000 1.172 344 E CA 0.022 56.477 56.400 0.093 0.000 0.932 344 E CB 0.960 30.716 29.700 0.093 0.000 1.040 344 E HN 0.407 nan 8.360 nan 0.000 0.454 345 S N 0.137 115.878 115.700 0.068 0.000 2.707 345 S HA 0.145 4.616 4.470 0.001 0.000 0.276 345 S C 1.098 175.735 174.600 0.062 0.000 1.179 345 S CA -0.716 57.520 58.200 0.059 0.000 0.992 345 S CB 1.402 64.626 63.200 0.041 0.000 1.030 345 S HN 0.424 nan 8.310 nan 0.000 0.554 346 V N 1.875 121.820 119.914 0.051 0.000 2.295 346 V HA -0.108 4.012 4.120 0.001 0.000 0.246 346 V C 3.359 179.476 176.094 0.039 0.000 1.049 346 V CA 2.744 65.066 62.300 0.035 0.000 1.024 346 V CB -1.852 29.978 31.823 0.011 0.000 0.648 346 V HN 1.041 nan 8.190 nan 0.000 0.447 347 E N -0.185 120.043 120.200 0.046 0.000 2.070 347 E HA -0.352 3.998 4.350 0.001 0.000 0.197 347 E C 1.940 178.588 176.600 0.080 0.000 1.004 347 E CA 1.917 58.357 56.400 0.067 0.000 0.805 347 E CB -0.689 29.040 29.700 0.049 0.000 0.744 347 E HN 0.822 nan 8.360 nan 0.000 0.451 348 E N -0.379 119.860 120.200 0.065 0.000 2.031 348 E HA -0.117 4.234 4.350 0.001 0.000 0.193 348 E C 2.558 179.200 176.600 0.070 0.000 0.994 348 E CA 1.644 58.083 56.400 0.065 0.000 0.800 348 E CB -0.253 29.482 29.700 0.058 0.000 0.752 348 E HN 0.538 nan 8.360 nan 0.000 0.447 349 T N 1.118 115.711 114.554 0.065 0.000 2.684 349 T HA -0.196 4.155 4.350 0.001 0.000 0.267 349 T C 2.020 176.762 174.700 0.070 0.000 1.036 349 T CA 1.338 63.471 62.100 0.055 0.000 1.148 349 T CB -0.304 68.596 68.868 0.053 0.000 0.863 349 T HN 0.261 nan 8.240 nan 0.000 0.436 350 A N 1.301 124.182 122.820 0.103 0.000 1.902 350 A HA -0.163 4.157 4.320 0.001 0.000 0.217 350 A C 2.228 179.957 177.584 0.242 0.000 1.181 350 A CA 1.984 54.147 52.037 0.210 0.000 0.623 350 A CB -0.689 18.422 19.000 0.185 0.000 0.818 350 A HN 0.625 nan 8.150 nan 0.000 0.443 351 E N -0.439 119.876 120.200 0.191 0.000 2.058 351 E HA -0.291 4.059 4.350 0.001 0.000 0.194 351 E C 1.739 178.413 176.600 0.123 0.000 0.997 351 E CA 1.508 58.018 56.400 0.183 0.000 0.801 351 E CB -0.181 29.598 29.700 0.131 0.000 0.746 351 E HN 0.549 nan 8.360 nan 0.000 0.450 352 D N 0.203 120.645 120.400 0.069 0.000 2.097 352 D HA -0.150 4.490 4.640 0.001 0.000 0.195 352 D C 2.184 178.455 176.300 -0.048 0.000 0.989 352 D CA 0.915 54.920 54.000 0.009 0.000 0.827 352 D CB -0.221 40.574 40.800 -0.008 0.000 0.966 352 D HN 0.231 nan 8.370 nan 0.000 0.456 353 L N 0.153 121.341 121.223 -0.058 0.000 1.989 353 L HA -0.166 4.175 4.340 0.001 0.000 0.211 353 L C 2.760 179.534 176.870 -0.160 0.000 1.071 353 L CA 0.838 55.572 54.840 -0.176 0.000 0.749 353 L CB -0.370 41.561 42.059 -0.214 0.000 0.890 353 L HN 0.110 nan 8.230 nan 0.000 0.431 354 I N -0.352 120.191 120.570 -0.046 0.000 2.163 354 I HA -0.250 3.920 4.170 0.001 0.000 0.243 354 I C 2.607 178.716 176.117 -0.014 0.000 1.085 354 I CA 1.567 62.868 61.300 0.002 0.000 1.347 354 I CB -0.862 37.281 38.000 0.239 0.000 1.044 354 I HN 0.311 nan 8.210 nan 0.000 0.408 355 G N 0.865 109.687 108.800 0.037 0.000 2.421 355 G HA2 -0.203 3.758 3.960 0.001 0.000 0.216 355 G HA3 -0.203 3.758 3.960 0.001 0.000 0.216 355 G C 1.717 176.605 174.900 -0.021 0.000 1.171 355 G CA 0.452 45.563 45.100 0.018 0.000 0.775 355 G HN 0.234 nan 8.290 nan 0.000 0.543 356 L N -0.582 120.612 121.223 -0.048 0.000 1.971 356 L HA -0.219 4.122 4.340 0.001 0.000 0.215 356 L C 2.623 179.644 176.870 0.251 0.000 1.072 356 L CA 1.886 56.693 54.840 -0.056 0.000 0.758 356 L CB -0.675 41.178 42.059 -0.343 0.000 0.889 356 L HN 0.389 nan 8.230 nan 0.000 0.433 357 H N 0.178 119.218 119.070 -0.049 0.000 2.390 357 H HA -0.179 4.378 4.556 0.001 0.000 0.298 357 H C 1.047 176.266 175.328 -0.180 0.000 1.106 357 H CA 1.839 57.842 56.048 -0.074 0.000 1.297 357 H CB 0.223 29.839 29.762 -0.243 0.000 1.375 357 H HN 0.416 nan 8.280 nan 0.000 0.509 358 N N 0.174 118.675 118.700 -0.331 0.000 2.276 358 N HA 0.085 4.826 4.740 0.001 0.000 0.212 358 N C -0.418 174.928 175.510 -0.274 0.000 1.127 358 N CA -0.133 52.564 53.050 -0.588 0.000 0.834 358 N CB 0.353 38.043 38.487 -1.328 0.000 1.014 358 N HN 0.183 nan 8.380 nan 0.000 0.491 359 R N -0.394 120.084 120.500 -0.037 0.000 3.322 359 R HA -0.150 4.191 4.340 0.001 0.000 0.253 359 R C -1.180 175.143 176.300 0.038 0.000 0.987 359 R CA 0.260 56.401 56.100 0.068 0.000 0.666 359 R CB -2.112 28.133 30.300 -0.091 0.000 1.072 359 R HN 0.031 nan 8.270 nan 0.000 0.447 360 V N 0.024 119.959 119.914 0.035 0.000 3.012 360 V HA 0.313 4.434 4.120 0.001 0.000 0.307 360 V C 0.031 176.167 176.094 0.070 0.000 1.166 360 V CA -0.885 61.449 62.300 0.056 0.000 0.974 360 V CB 2.395 34.268 31.823 0.085 0.000 1.040 360 V HN 0.203 nan 8.190 nan 0.000 0.428 361 R N 3.023 123.570 120.500 0.077 0.000 2.391 361 R HA 0.290 4.630 4.340 0.001 0.000 0.310 361 R C 0.450 176.807 176.300 0.095 0.000 1.174 361 R CA -0.556 55.591 56.100 0.078 0.000 1.118 361 R CB 0.655 31.000 30.300 0.074 0.000 1.134 361 R HN 0.510 nan 8.270 nan 0.000 0.524 362 L N 1.932 123.223 121.223 0.114 0.000 2.043 362 L HA -0.195 4.146 4.340 0.001 0.000 0.212 362 L C 2.333 179.256 176.870 0.089 0.000 1.075 362 L CA 1.818 56.734 54.840 0.127 0.000 0.752 362 L CB -0.399 41.755 42.059 0.158 0.000 0.891 362 L HN 0.498 nan 8.230 nan 0.000 0.432 363 R N -0.684 119.862 120.500 0.077 0.000 2.120 363 R HA -0.127 4.214 4.340 0.001 0.000 0.234 363 R C 1.514 177.847 176.300 0.054 0.000 1.123 363 R CA 0.924 57.060 56.100 0.060 0.000 0.975 363 R CB -0.043 30.290 30.300 0.056 0.000 0.866 363 R HN 0.500 nan 8.270 nan 0.000 0.446 364 Q N -0.607 119.229 119.800 0.060 0.000 2.322 364 Q HA 0.085 4.426 4.340 0.001 0.000 0.203 364 Q C -0.072 175.957 176.000 0.049 0.000 0.923 364 Q CA 0.224 56.060 55.803 0.054 0.000 0.949 364 Q CB 0.898 29.673 28.738 0.062 0.000 1.039 364 Q HN -0.064 nan 8.270 nan 0.000 0.496 365 S N 0.694 116.424 115.700 0.051 0.000 2.511 365 S HA 0.162 4.632 4.470 0.001 0.000 0.233 365 S C -0.103 174.520 174.600 0.038 0.000 1.104 365 S CA -0.527 57.701 58.200 0.046 0.000 1.129 365 S CB 0.579 63.814 63.200 0.059 0.000 1.159 365 S HN -0.024 nan 8.310 nan 0.000 0.451 366 D N 1.943 122.359 120.400 0.026 0.000 2.182 366 D HA -0.086 4.555 4.640 0.001 0.000 0.201 366 D C 1.888 178.195 176.300 0.012 0.000 0.986 366 D CA 1.156 55.165 54.000 0.015 0.000 0.847 366 D CB 0.056 40.862 40.800 0.009 0.000 0.942 366 D HN 0.512 nan 8.370 nan 0.000 0.467 367 S N 0.212 115.923 115.700 0.017 0.000 2.354 367 S HA -0.160 4.310 4.470 0.001 0.000 0.219 367 S C 1.925 176.536 174.600 0.018 0.000 1.035 367 S CA 0.746 58.955 58.200 0.015 0.000 1.037 367 S CB -0.419 62.793 63.200 0.019 0.000 0.956 367 S HN 0.135 nan 8.310 nan 0.000 0.428 368 L N 1.926 123.171 121.223 0.037 0.000 2.079 368 L HA -0.074 4.267 4.340 0.001 0.000 0.210 368 L C 2.318 179.213 176.870 0.041 0.000 1.081 368 L CA 1.875 56.746 54.840 0.053 0.000 0.752 368 L CB -0.603 41.514 42.059 0.097 0.000 0.896 368 L HN 0.252 nan 8.230 nan 0.000 0.433 369 K N -0.566 119.857 120.400 0.039 0.000 2.032 369 K HA -0.244 4.076 4.320 0.001 0.000 0.209 369 K C 2.163 178.745 176.600 -0.031 0.000 1.048 369 K CA 2.040 58.335 56.287 0.014 0.000 0.927 369 K CB -0.276 32.227 32.500 0.006 0.000 0.712 369 K HN 0.496 nan 8.250 nan 0.000 0.441 370 R N 1.050 121.534 120.500 -0.027 0.000 2.115 370 R HA -0.096 4.245 4.340 0.001 0.000 0.226 370 R C 2.032 178.307 176.300 -0.042 0.000 1.100 370 R CA 1.576 57.652 56.100 -0.040 0.000 0.980 370 R CB -0.286 29.996 30.300 -0.029 0.000 0.875 370 R HN 0.225 nan 8.270 nan 0.000 0.445 371 E N 0.844 121.025 120.200 -0.032 0.000 2.072 371 E HA -0.185 4.166 4.350 0.001 0.000 0.191 371 E C 1.761 178.317 176.600 -0.073 0.000 0.985 371 E CA 1.089 57.464 56.400 -0.041 0.000 0.801 371 E CB -0.028 29.656 29.700 -0.026 0.000 0.750 371 E HN 0.365 nan 8.360 nan 0.000 0.452 372 I N 1.090 121.609 120.570 -0.084 0.000 2.454 372 I HA -0.243 3.928 4.170 0.001 0.000 0.254 372 I C 2.008 178.085 176.117 -0.067 0.000 1.156 372 I CA 0.951 62.167 61.300 -0.140 0.000 1.433 372 I CB -0.081 37.853 38.000 -0.111 0.000 1.082 372 I HN 0.246 nan 8.210 nan 0.000 0.432 373 I N 0.150 120.685 120.570 -0.060 0.000 2.162 373 I HA -0.243 3.928 4.170 0.001 0.000 0.238 373 I C 2.502 178.605 176.117 -0.024 0.000 1.076 373 I CA 1.395 62.669 61.300 -0.043 0.000 1.353 373 I CB -0.678 37.263 38.000 -0.100 0.000 1.063 373 I HN 0.276 nan 8.210 nan 0.000 0.408 374 E N 1.290 121.466 120.200 -0.039 0.000 2.051 374 E HA -0.290 4.061 4.350 0.001 0.000 0.192 374 E C 1.768 178.345 176.600 -0.038 0.000 0.991 374 E CA 1.714 58.094 56.400 -0.032 0.000 0.799 374 E CB -0.832 28.849 29.700 -0.032 0.000 0.748 374 E HN 0.541 nan 8.360 nan 0.000 0.449 375 N N 0.620 119.285 118.700 -0.059 0.000 2.430 375 N HA -0.146 4.595 4.740 0.001 0.000 0.186 375 N C 1.066 176.526 175.510 -0.083 0.000 1.032 375 N CA 0.830 53.834 53.050 -0.077 0.000 0.893 375 N CB -0.132 38.285 38.487 -0.116 0.000 0.957 375 N HN 0.428 nan 8.380 nan 0.000 0.442 376 G N 0.649 109.410 108.800 -0.065 0.000 2.184 376 G HA2 -0.282 3.679 3.960 0.001 0.000 0.264 376 G HA3 -0.282 3.679 3.960 0.001 0.000 0.264 376 G C 1.075 175.909 174.900 -0.109 0.000 0.975 376 G CA 0.528 45.600 45.100 -0.047 0.000 0.642 376 G HN 0.257 nan 8.290 nan 0.000 0.536 377 K N -0.339 119.919 120.400 -0.238 0.000 2.097 377 K HA 0.084 4.405 4.320 0.001 0.000 0.205 377 K C 1.957 178.253 176.600 -0.507 0.000 1.050 377 K CA 1.382 57.344 56.287 -0.541 0.000 0.938 377 K CB -0.519 31.422 32.500 -0.933 0.000 0.718 377 K HN 0.550 nan 8.250 nan 0.000 0.442 378 F N 3.108 122.852 119.950 -0.343 0.000 2.043 378 F HA -0.275 4.253 4.527 0.001 0.000 0.297 378 F C 1.794 177.661 175.800 0.112 0.000 1.121 378 F CA 1.830 59.796 58.000 -0.056 0.000 1.199 378 F CB -0.378 38.613 39.000 -0.015 0.000 0.968 378 F HN 0.068 nan 8.300 nan 0.000 0.478 379 D N 0.051 120.370 120.400 -0.136 0.000 2.116 379 D HA -0.270 4.371 4.640 0.001 0.000 0.193 379 D C 2.449 178.727 176.300 -0.036 0.000 0.998 379 D CA 2.191 56.092 54.000 -0.166 0.000 0.836 379 D CB -0.663 40.131 40.800 -0.010 0.000 0.951 379 D HN 0.575 nan 8.370 nan 0.000 0.449 380 Q N 0.375 120.168 119.800 -0.013 0.000 2.084 380 Q HA -0.175 4.166 4.340 0.001 0.000 0.202 380 Q C 1.964 178.097 176.000 0.222 0.000 0.978 380 Q CA 1.368 57.216 55.803 0.074 0.000 0.844 380 Q CB -1.367 27.391 28.738 0.033 0.000 0.898 380 Q HN 0.382 nan 8.270 nan 0.000 0.426 381 W N -0.538 120.750 121.300 -0.021 0.000 2.381 381 W HA 0.057 4.718 4.660 0.001 0.000 0.301 381 W C 2.017 178.493 176.519 -0.072 0.000 1.205 381 W CA 0.097 57.430 57.345 -0.020 0.000 1.285 381 W CB -1.316 28.161 29.460 0.029 0.000 1.133 381 W HN 0.507 nan 8.180 nan 0.000 0.521 382 F N 1.778 121.684 119.950 -0.074 0.000 2.095 382 F HA -0.262 4.265 4.527 0.001 0.000 0.298 382 F C 1.787 177.596 175.800 0.015 0.000 1.104 382 F CA 2.456 60.393 58.000 -0.104 0.000 1.232 382 F CB -0.449 38.305 39.000 -0.410 0.000 0.987 382 F HN -0.236 nan 8.300 nan 0.000 0.475 383 D N 0.317 120.830 120.400 0.188 0.000 2.144 383 D HA -0.100 4.541 4.640 0.001 0.000 0.200 383 D C 2.380 178.683 176.300 0.004 0.000 0.978 383 D CA 1.609 55.678 54.000 0.115 0.000 0.833 383 D CB -0.472 40.423 40.800 0.160 0.000 0.961 383 D HN 0.541 nan 8.370 nan 0.000 0.470 384 E N 0.194 120.414 120.200 0.032 0.000 2.265 384 E HA -0.078 4.273 4.350 0.001 0.000 0.196 384 E C 1.783 178.354 176.600 -0.047 0.000 0.996 384 E CA 0.854 57.277 56.400 0.038 0.000 0.832 384 E CB -0.521 29.244 29.700 0.109 0.000 0.756 384 E HN 0.233 nan 8.360 nan 0.000 0.491 385 L N -2.210 118.860 121.223 -0.256 0.000 2.347 385 L HA 0.341 4.681 4.340 0.001 0.000 0.196 385 L C 1.531 178.064 176.870 -0.562 0.000 1.072 385 L CA 1.091 55.586 54.840 -0.575 0.000 0.817 385 L CB 0.185 41.644 42.059 -1.001 0.000 1.029 385 L HN 0.246 nan 8.230 nan 0.000 0.478 386 F N -0.163 119.571 119.950 -0.360 0.000 2.749 386 F HA 0.380 4.907 4.527 0.001 0.000 0.300 386 F C 2.220 177.862 175.800 -0.263 0.000 1.103 386 F CA 0.125 57.883 58.000 -0.404 0.000 1.342 386 F CB -1.247 37.201 39.000 -0.920 0.000 1.098 386 F HN 0.092 nan 8.300 nan 0.000 0.586 387 G N 0.648 109.421 108.800 -0.046 0.000 2.599 387 G HA2 -0.343 3.618 3.960 0.001 0.000 0.219 387 G HA3 -0.343 3.618 3.960 0.001 0.000 0.219 387 G C 1.143 176.061 174.900 0.031 0.000 1.193 387 G CA 1.111 46.228 45.100 0.027 0.000 0.778 387 G HN 0.527 nan 8.290 nan 0.000 0.589 388 N N -0.532 118.169 118.700 0.002 0.000 2.294 388 N HA 0.292 5.033 4.740 0.001 0.000 0.248 388 N C 0.172 175.672 175.510 -0.017 0.000 1.300 388 N CA 0.443 53.487 53.050 -0.009 0.000 0.925 388 N CB -0.147 38.315 38.487 -0.041 0.000 1.188 388 N HN 0.110 nan 8.380 nan 0.000 0.512 389 D N -1.699 118.687 120.400 -0.023 0.000 3.139 389 D HA 0.308 4.949 4.640 0.001 0.000 0.268 389 D C 1.237 177.453 176.300 -0.141 0.000 1.322 389 D CA 0.378 54.362 54.000 -0.027 0.000 0.940 389 D CB -0.159 40.694 40.800 0.087 0.000 1.050 389 D HN 0.679 nan 8.370 nan 0.000 0.503 390 T N -0.622 113.772 114.554 -0.266 0.000 2.983 390 T HA 0.243 4.594 4.350 0.001 0.000 0.250 390 T C 0.386 174.661 174.700 -0.708 0.000 1.037 390 T CA 0.399 62.213 62.100 -0.477 0.000 1.142 390 T CB -0.012 68.495 68.868 -0.603 0.000 0.876 390 T HN 0.300 nan 8.240 nan 0.000 0.455 391 F N 1.934 121.705 119.950 -0.299 0.000 2.450 391 F HA 0.507 5.035 4.527 0.001 0.000 0.332 391 F C 0.175 175.630 175.800 -0.575 0.000 1.093 391 F CA -1.071 56.780 58.000 -0.248 0.000 1.003 391 F CB 1.306 40.324 39.000 0.030 0.000 1.151 391 F HN 0.154 nan 8.300 nan 0.000 0.474 392 H N 5.039 124.212 119.070 0.171 0.000 2.991 392 H HA 0.347 4.904 4.556 0.001 0.000 0.304 392 H C -0.878 174.375 175.328 -0.125 0.000 1.040 392 H CA -0.466 55.560 56.048 -0.038 0.000 1.410 392 H CB 1.241 31.008 29.762 0.008 0.000 1.529 392 H HN 0.419 nan 8.280 nan 0.000 0.509 393 L N 3.624 124.741 121.223 -0.177 0.000 2.275 393 L HA 0.334 4.675 4.340 0.001 0.000 0.288 393 L C -0.777 175.934 176.870 -0.266 0.000 1.046 393 L CA -0.599 54.166 54.840 -0.124 0.000 0.805 393 L CB 0.527 42.525 42.059 -0.102 0.000 1.193 393 L HN 0.375 nan 8.230 nan 0.000 0.426 394 Y N 1.389 121.812 120.300 0.206 0.000 2.406 394 Y HA 0.329 4.880 4.550 0.001 0.000 0.340 394 Y C -0.065 175.979 175.900 0.240 0.000 0.975 394 Y CA -1.448 56.774 58.100 0.203 0.000 1.056 394 Y CB 1.802 40.459 38.460 0.327 0.000 1.210 394 Y HN 0.669 nan 8.280 nan 0.000 0.448 395 D N -0.342 120.181 120.400 0.204 0.000 2.726 395 D HA 0.629 5.270 4.640 0.001 0.000 0.241 395 D C 0.027 176.133 176.300 -0.323 0.000 1.150 395 D CA -0.213 53.837 54.000 0.084 0.000 1.089 395 D CB -0.011 40.836 40.800 0.078 0.000 1.260 395 D HN 0.706 nan 8.370 nan 0.000 0.637 396 S N -1.376 114.209 115.700 -0.192 0.000 3.791 396 S HA 0.027 4.497 4.470 0.001 0.000 0.393 396 S C -0.445 173.861 174.600 -0.489 0.000 0.936 396 S CA 0.471 58.497 58.200 -0.290 0.000 1.234 396 S CB -2.400 60.623 63.200 -0.294 0.000 0.891 396 S HN 0.405 nan 8.310 nan 0.000 0.519 400 A N 3.245 126.075 122.820 0.018 0.000 2.734 400 A HA 0.172 4.493 4.320 0.001 0.000 0.279 400 A C 0.085 177.674 177.584 0.009 0.000 1.386 400 A CA 0.043 52.087 52.037 0.012 0.000 0.987 400 A CB -0.144 18.859 19.000 0.006 0.000 1.041 400 A HN 0.377 nan 8.150 nan 0.000 0.569 401 E N -0.213 119.997 120.200 0.017 0.000 2.113 401 E HA 0.279 4.630 4.350 0.001 0.000 0.273 401 E C 0.320 176.921 176.600 0.002 0.000 0.924 401 E CA -0.281 56.123 56.400 0.008 0.000 0.764 401 E CB 0.927 30.632 29.700 0.007 0.000 1.104 401 E HN 0.299 nan 8.360 nan 0.000 0.406 402 T N 3.638 118.184 114.554 -0.013 0.000 2.708 402 T HA -0.135 4.215 4.350 0.001 0.000 0.266 402 T C 0.784 175.458 174.700 -0.043 0.000 1.037 402 T CA 1.284 63.364 62.100 -0.032 0.000 1.146 402 T CB -0.029 68.823 68.868 -0.027 0.000 0.865 402 T HN 0.465 nan 8.240 nan 0.000 0.435 403 D N 0.610 120.992 120.400 -0.031 0.000 2.144 403 D HA -0.041 4.600 4.640 0.001 0.000 0.199 403 D C 2.308 178.588 176.300 -0.034 0.000 0.984 403 D CA 0.856 54.835 54.000 -0.036 0.000 0.834 403 D CB -0.246 40.540 40.800 -0.024 0.000 0.955 403 D HN 0.142 nan 8.370 nan 0.000 0.465 404 R N 0.038 120.530 120.500 -0.014 0.000 2.115 404 R HA -0.047 4.294 4.340 0.001 0.000 0.230 404 R C 2.064 178.384 176.300 0.032 0.000 1.111 404 R CA 0.468 56.571 56.100 0.005 0.000 0.976 404 R CB -0.437 29.877 30.300 0.024 0.000 0.870 404 R HN 0.143 nan 8.270 nan 0.000 0.445 405 L N -0.352 120.878 121.223 0.011 0.000 2.023 405 L HA -0.071 4.269 4.340 0.001 0.000 0.205 405 L C 1.701 178.472 176.870 -0.165 0.000 1.073 405 L CA 1.675 56.478 54.840 -0.060 0.000 0.745 405 L CB -0.613 41.364 42.059 -0.137 0.000 0.900 405 L HN 0.179 nan 8.230 nan 0.000 0.435 406 L N 0.058 121.173 121.223 -0.179 0.000 2.042 406 L HA -0.202 4.139 4.340 0.001 0.000 0.210 406 L C 2.737 179.448 176.870 -0.266 0.000 1.076 406 L CA 2.007 56.675 54.840 -0.286 0.000 0.749 406 L CB -1.768 40.169 42.059 -0.203 0.000 0.893 406 L HN 0.482 nan 8.230 nan 0.000 0.432 407 A N -0.376 122.363 122.820 -0.135 0.000 1.908 407 A HA -0.222 4.098 4.320 0.001 0.000 0.218 407 A C 2.272 179.824 177.584 -0.054 0.000 1.181 407 A CA 1.552 53.541 52.037 -0.081 0.000 0.627 407 A CB -0.316 18.654 19.000 -0.051 0.000 0.818 407 A HN 0.324 nan 8.150 nan 0.000 0.445 408 K N -0.308 120.066 120.400 -0.042 0.000 2.097 408 K HA 0.006 4.327 4.320 0.001 0.000 0.205 408 K C 1.976 178.585 176.600 0.014 0.000 1.050 408 K CA 0.934 57.226 56.287 0.009 0.000 0.938 408 K CB -0.524 32.062 32.500 0.142 0.000 0.718 408 K HN 0.526 nan 8.250 nan 0.000 0.442 409 L N 0.698 121.832 121.223 -0.148 0.000 1.994 409 L HA -0.178 4.163 4.340 0.001 0.000 0.208 409 L C 2.645 179.434 176.870 -0.136 0.000 1.071 409 L CA 1.385 56.087 54.840 -0.230 0.000 0.745 409 L CB -0.787 40.872 42.059 -0.666 0.000 0.892 409 L HN 0.140 nan 8.230 nan 0.000 0.431 410 A N -0.927 121.721 122.820 -0.287 0.000 1.978 410 A HA -0.297 4.024 4.320 0.001 0.000 0.220 410 A C 2.153 179.808 177.584 0.119 0.000 1.170 410 A CA 1.720 53.777 52.037 0.033 0.000 0.636 410 A CB -0.850 18.146 19.000 -0.008 0.000 0.810 410 A HN 0.535 nan 8.150 nan 0.000 0.448 411 Y N -0.292 120.001 120.300 -0.010 0.000 2.263 411 Y HA -0.065 4.486 4.550 0.001 0.000 0.292 411 Y C 2.259 178.176 175.900 0.029 0.000 1.130 411 Y CA 1.815 59.915 58.100 -0.000 0.000 1.179 411 Y CB -0.251 38.185 38.460 -0.040 0.000 0.998 411 Y HN 0.258 nan 8.280 nan 0.000 0.532 412 M N -0.571 119.101 119.600 0.121 0.000 2.202 412 M HA -0.216 4.265 4.480 0.001 0.000 0.262 412 M C 2.270 178.553 176.300 -0.027 0.000 1.063 412 M CA 1.348 56.698 55.300 0.084 0.000 1.097 412 M CB -0.225 32.515 32.600 0.234 0.000 1.382 412 M HN 0.132 nan 8.290 nan 0.000 0.413 413 R N 0.007 120.534 120.500 0.045 0.000 2.052 413 R HA 0.004 4.345 4.340 0.001 0.000 0.224 413 R C 2.234 178.492 176.300 -0.070 0.000 1.165 413 R CA 1.700 57.821 56.100 0.035 0.000 0.939 413 R CB -0.688 29.715 30.300 0.171 0.000 0.834 413 R HN 0.230 nan 8.270 nan 0.000 0.435 414 S N -0.284 115.373 115.700 -0.072 0.000 2.348 414 S HA -0.096 4.375 4.470 0.001 0.000 0.221 414 S C 1.888 176.352 174.600 -0.227 0.000 1.033 414 S CA 1.476 59.610 58.200 -0.110 0.000 1.010 414 S CB -0.551 62.615 63.200 -0.057 0.000 0.891 414 S HN 0.636 nan 8.310 nan 0.000 0.442 415 G N 1.005 109.523 108.800 -0.471 0.000 2.395 415 G HA2 0.021 3.981 3.960 0.001 0.000 0.214 415 G HA3 0.021 3.981 3.960 0.001 0.000 0.214 415 G C 1.179 175.777 174.900 -0.504 0.000 1.177 415 G CA 0.256 44.950 45.100 -0.676 0.000 0.794 415 G HN 0.433 nan 8.290 nan 0.000 0.532 416 L N 0.676 121.584 121.223 -0.525 0.000 2.592 416 L HA 0.273 4.613 4.340 0.001 0.000 0.227 416 L C 1.902 178.611 176.870 -0.268 0.000 1.127 416 L CA 0.294 54.876 54.840 -0.430 0.000 0.884 416 L CB -0.067 41.606 42.059 -0.644 0.000 1.065 416 L HN 0.335 nan 8.230 nan 0.000 0.457 417 G N 0.357 109.043 108.800 -0.189 0.000 2.283 417 G HA2 -0.294 3.667 3.960 0.001 0.000 0.280 417 G HA3 -0.294 3.667 3.960 0.001 0.000 0.280 417 G C 0.329 175.192 174.900 -0.061 0.000 1.029 417 G CA 0.082 45.119 45.100 -0.104 0.000 0.840 417 G HN 0.371 nan 8.290 nan 0.000 0.505 418 C N 0.307 119.582 119.300 -0.043 0.000 2.657 418 C HA 0.219 4.680 4.460 0.001 0.000 0.420 418 C C 1.726 176.701 174.990 -0.025 0.000 1.323 418 C CA 0.072 59.101 59.018 0.019 0.000 1.894 418 C CB 0.506 28.294 27.740 0.080 0.000 2.681 418 C HN 0.593 nan 8.230 nan 0.000 0.613 419 D N 0.648 121.020 120.400 -0.048 0.000 2.216 419 D HA 0.054 4.695 4.640 0.001 0.000 0.208 419 D C 0.202 176.423 176.300 -0.132 0.000 0.960 419 D CA 1.198 55.132 54.000 -0.110 0.000 0.861 419 D CB 0.384 41.096 40.800 -0.146 0.000 0.985 419 D HN 0.353 nan 8.370 nan 0.000 0.493 420 V N 1.638 121.506 119.914 -0.075 0.000 2.656 420 V HA 0.420 4.540 4.120 0.001 0.000 0.307 420 V C -0.254 175.887 176.094 0.078 0.000 1.051 420 V CA -0.688 61.581 62.300 -0.051 0.000 0.893 420 V CB 2.831 34.617 31.823 -0.061 0.000 0.999 420 V HN -0.080 nan 8.190 nan 0.000 0.426 421 I N 5.025 125.656 120.570 0.101 0.000 2.447 421 I HA 0.508 4.678 4.170 0.001 0.000 0.287 421 I C -0.903 175.314 176.117 0.167 0.000 1.023 421 I CA -0.372 61.026 61.300 0.163 0.000 1.083 421 I CB 2.066 40.189 38.000 0.204 0.000 1.245 421 I HN 0.438 nan 8.210 nan 0.000 0.434 422 I N 6.577 127.254 120.570 0.177 0.000 2.377 422 I HA 0.311 4.482 4.170 0.001 0.000 0.293 422 I C -0.776 175.411 176.117 0.116 0.000 0.987 422 I CA -0.738 60.660 61.300 0.164 0.000 1.185 422 I CB 1.920 40.028 38.000 0.180 0.000 1.341 422 I HN 0.323 nan 8.210 nan 0.000 0.455 423 L N 6.739 128.015 121.223 0.090 0.000 2.295 423 L HA 0.483 4.824 4.340 0.001 0.000 0.281 423 L C -1.034 175.867 176.870 0.052 0.000 1.018 423 L CA 0.072 54.930 54.840 0.030 0.000 0.841 423 L CB 0.860 42.919 42.059 -0.000 0.000 1.218 423 L HN 0.423 nan 8.230 nan 0.000 0.424 424 D N 4.882 125.318 120.400 0.061 0.000 2.462 424 D HA 0.389 5.030 4.640 0.001 0.000 0.245 424 D C -0.692 175.654 176.300 0.077 0.000 1.122 424 D CA 0.062 54.138 54.000 0.126 0.000 0.864 424 D CB 0.592 41.476 40.800 0.140 0.000 1.098 424 D HN 0.733 nan 8.370 nan 0.000 0.541 425 H N 1.423 120.472 119.070 -0.036 0.000 3.318 425 H HA 0.601 5.158 4.556 0.001 0.000 0.291 425 H C -0.906 174.361 175.328 -0.100 0.000 1.628 425 H CA -0.831 55.163 56.048 -0.090 0.000 1.202 425 H CB 0.924 30.578 29.762 -0.182 0.000 1.802 425 H HN 0.168 nan 8.280 nan 0.000 0.671 426 I N 1.188 121.793 120.570 0.059 0.000 2.865 426 I HA 0.301 4.472 4.170 0.001 0.000 0.302 426 I C -0.524 175.641 176.117 0.080 0.000 1.140 426 I CA -0.910 60.393 61.300 0.004 0.000 1.021 426 I CB 2.420 40.419 38.000 -0.002 0.000 1.233 426 I HN 0.708 nan 8.210 nan 0.000 0.427 427 S N 5.130 120.873 115.700 0.071 0.000 2.478 427 S HA 0.677 5.148 4.470 0.001 0.000 0.312 427 S C -0.247 174.398 174.600 0.075 0.000 1.094 427 S CA -0.752 57.516 58.200 0.113 0.000 1.081 427 S CB 0.860 64.156 63.200 0.159 0.000 1.007 427 S HN 0.475 nan 8.310 nan 0.000 0.475 440 K N 2.134 122.540 120.400 0.009 0.000 2.023 440 K HA -0.231 4.090 4.320 0.001 0.000 0.227 440 K C 1.607 178.211 176.600 0.007 0.000 1.054 440 K CA 2.619 58.911 56.287 0.008 0.000 0.977 440 K CB -0.440 32.063 32.500 0.006 0.000 0.733 440 K HN 0.294 nan 8.250 nan 0.000 0.451 441 M N 0.326 119.930 119.600 0.006 0.000 3.023 441 M HA -0.289 4.192 4.480 0.001 0.000 0.274 441 M C 2.196 178.499 176.300 0.004 0.000 1.053 441 M CA 2.423 57.726 55.300 0.004 0.000 1.063 441 M CB -0.427 32.176 32.600 0.004 0.000 1.223 441 M HN 0.235 nan 8.290 nan 0.000 0.530 442 I N 0.358 120.932 120.570 0.007 0.000 2.113 442 I HA -0.380 3.790 4.170 0.001 0.000 0.242 442 I C 2.087 178.211 176.117 0.012 0.000 1.057 442 I CA 1.893 63.199 61.300 0.010 0.000 1.314 442 I CB -1.905 36.104 38.000 0.015 0.000 1.022 442 I HN 0.419 nan 8.210 nan 0.000 0.408 443 D N 0.478 120.886 120.400 0.013 0.000 2.087 443 D HA -0.203 4.437 4.640 0.001 0.000 0.192 443 D C 2.056 178.364 176.300 0.014 0.000 0.993 443 D CA 1.388 55.396 54.000 0.014 0.000 0.828 443 D CB -0.548 40.260 40.800 0.013 0.000 0.968 443 D HN 0.393 nan 8.370 nan 0.000 0.448 444 N N 0.280 118.987 118.700 0.010 0.000 2.166 444 N HA -0.157 4.584 4.740 0.001 0.000 0.186 444 N C 1.988 177.503 175.510 0.008 0.000 1.019 444 N CA 0.646 53.702 53.050 0.009 0.000 0.856 444 N CB -0.094 38.396 38.487 0.005 0.000 0.993 444 N HN 0.102 nan 8.380 nan 0.000 0.426 445 L N 1.278 122.504 121.223 0.004 0.000 2.005 445 L HA -0.068 4.273 4.340 0.001 0.000 0.207 445 L C 2.426 179.303 176.870 0.013 0.000 1.072 445 L CA 1.481 56.321 54.840 -0.001 0.000 0.744 445 L CB -0.752 41.302 42.059 -0.009 0.000 0.895 445 L HN 0.133 nan 8.230 nan 0.000 0.433 446 M N -1.071 118.541 119.600 0.019 0.000 2.108 446 M HA -0.198 4.283 4.480 0.001 0.000 0.261 446 M C 2.392 178.714 176.300 0.038 0.000 1.066 446 M CA 2.135 57.453 55.300 0.030 0.000 1.107 446 M CB -1.590 31.027 32.600 0.028 0.000 1.356 446 M HN 0.445 nan 8.290 nan 0.000 0.406 447 T N 0.084 114.657 114.554 0.031 0.000 2.867 447 T HA -0.115 4.236 4.350 0.001 0.000 0.268 447 T C 1.870 176.596 174.700 0.044 0.000 1.057 447 T CA 1.335 63.455 62.100 0.034 0.000 1.136 447 T CB 0.130 69.014 68.868 0.025 0.000 0.874 447 T HN 0.344 nan 8.240 nan 0.000 0.466 448 K N 0.065 120.489 120.400 0.040 0.000 2.167 448 K HA 0.183 4.504 4.320 0.001 0.000 0.203 448 K C 2.209 178.867 176.600 0.097 0.000 1.052 448 K CA 0.628 56.944 56.287 0.050 0.000 0.956 448 K CB -0.068 32.441 32.500 0.015 0.000 0.735 448 K HN 0.332 nan 8.250 nan 0.000 0.451 449 L N 0.824 122.102 121.223 0.092 0.000 2.027 449 L HA -0.181 4.160 4.340 0.001 0.000 0.206 449 L C 2.442 179.417 176.870 0.175 0.000 1.074 449 L CA 1.072 56.006 54.840 0.157 0.000 0.745 449 L CB -0.344 41.776 42.059 0.101 0.000 0.898 449 L HN 0.056 nan 8.230 nan 0.000 0.433 450 K N 0.786 121.246 120.400 0.101 0.000 2.057 450 K HA -0.101 4.220 4.320 0.001 0.000 0.207 450 K C 1.892 178.527 176.600 0.058 0.000 1.049 450 K CA 1.669 57.994 56.287 0.065 0.000 0.931 450 K CB -0.854 31.675 32.500 0.048 0.000 0.714 450 K HN 0.198 nan 8.250 nan 0.000 0.440 451 G N 0.029 108.878 108.800 0.082 0.000 2.421 451 G HA2 -0.261 3.700 3.960 0.001 0.000 0.216 451 G HA3 -0.261 3.700 3.960 0.001 0.000 0.216 451 G C 1.491 176.455 174.900 0.106 0.000 1.171 451 G CA 0.835 45.981 45.100 0.077 0.000 0.775 451 G HN 0.404 nan 8.290 nan 0.000 0.543 452 F N 2.662 122.610 119.950 -0.003 0.000 2.095 452 F HA 0.042 4.570 4.527 0.001 0.000 0.298 452 F C 2.706 178.500 175.800 -0.010 0.000 1.104 452 F CA 1.287 59.284 58.000 -0.006 0.000 1.232 452 F CB -0.625 38.371 39.000 -0.007 0.000 0.987 452 F HN 0.234 nan 8.300 nan 0.000 0.475 453 A N 0.473 123.124 122.820 -0.282 0.000 1.858 453 A HA -0.241 4.079 4.320 0.001 0.000 0.216 453 A C 2.377 179.815 177.584 -0.243 0.000 1.190 453 A CA 1.997 53.810 52.037 -0.373 0.000 0.617 453 A CB -0.994 17.914 19.000 -0.154 0.000 0.827 453 A HN 0.503 nan 8.150 nan 0.000 0.443 454 K N 0.152 120.481 120.400 -0.120 0.000 2.057 454 K HA -0.156 4.165 4.320 0.001 0.000 0.207 454 K C 2.284 178.835 176.600 -0.082 0.000 1.049 454 K CA 1.896 58.137 56.287 -0.077 0.000 0.931 454 K CB -0.203 32.281 32.500 -0.027 0.000 0.714 454 K HN 0.602 nan 8.250 nan 0.000 0.440 455 S N -0.545 115.110 115.700 -0.076 0.000 2.414 455 S HA -0.099 4.371 4.470 0.001 0.000 0.227 455 S C 1.959 176.508 174.600 -0.085 0.000 1.022 455 S CA 1.398 59.567 58.200 -0.052 0.000 0.958 455 S CB -0.397 62.803 63.200 -0.000 0.000 0.797 455 S HN 0.528 nan 8.310 nan 0.000 0.493 456 T N -3.198 111.253 114.554 -0.171 0.000 3.031 456 T HA 0.483 4.834 4.350 0.001 0.000 0.254 456 T C 1.768 176.356 174.700 -0.185 0.000 1.060 456 T CA 0.836 62.827 62.100 -0.183 0.000 1.135 456 T CB -0.449 68.250 68.868 -0.281 0.000 0.896 456 T HN 1.271 nan 8.240 nan 0.000 0.472 457 G N 0.839 109.510 108.800 -0.214 0.000 2.157 457 G HA2 -0.217 3.743 3.960 0.001 0.000 0.248 457 G HA3 -0.217 3.743 3.960 0.001 0.000 0.248 457 G C 0.198 174.971 174.900 -0.211 0.000 0.979 457 G CA 0.089 45.082 45.100 -0.179 0.000 0.650 457 G HN 0.836 nan 8.290 nan 0.000 0.529 458 V N 0.232 119.978 119.914 -0.281 0.000 3.185 458 V HA 0.613 4.733 4.120 0.001 0.000 0.305 458 V C 1.106 177.059 176.094 -0.235 0.000 1.090 458 V CA 0.255 62.403 62.300 -0.254 0.000 1.107 458 V CB 1.778 33.422 31.823 -0.299 0.000 1.061 458 V HN 1.252 nan 8.190 nan 0.000 0.480 459 V N 7.135 126.926 119.914 -0.205 0.000 2.383 459 V HA 0.549 4.670 4.120 0.001 0.000 0.275 459 V C -0.592 175.444 176.094 -0.096 0.000 1.036 459 V CA -0.563 61.624 62.300 -0.188 0.000 0.889 459 V CB 1.177 32.822 31.823 -0.297 0.000 0.985 459 V HN 0.799 nan 8.190 nan 0.000 0.459 460 L N 7.316 128.513 121.223 -0.043 0.000 2.287 460 L HA 0.700 5.041 4.340 0.001 0.000 0.287 460 L C -0.525 176.401 176.870 0.093 0.000 1.022 460 L CA 0.003 54.871 54.840 0.046 0.000 0.814 460 L CB 1.708 43.804 42.059 0.061 0.000 1.217 460 L HN 0.680 nan 8.230 nan 0.000 0.420 461 V N 6.906 126.904 119.914 0.140 0.000 2.409 461 V HA 0.682 4.803 4.120 0.001 0.000 0.291 461 V C -1.263 174.923 176.094 0.154 0.000 1.020 461 V CA -0.426 61.984 62.300 0.184 0.000 0.848 461 V CB 1.903 33.898 31.823 0.287 0.000 0.990 461 V HN 0.666 nan 8.190 nan 0.000 0.430 462 V N 8.033 128.025 119.914 0.130 0.000 2.513 462 V HA 0.652 4.773 4.120 0.001 0.000 0.299 462 V C -0.396 175.757 176.094 0.097 0.000 1.035 462 V CA -0.535 61.825 62.300 0.099 0.000 0.889 462 V CB 1.726 33.594 31.823 0.074 0.000 0.988 462 V HN 0.856 nan 8.190 nan 0.000 0.440 463 I N 6.739 127.361 120.570 0.087 0.000 2.359 463 I HA 0.535 4.706 4.170 0.001 0.000 0.294 463 I C -0.134 175.998 176.117 0.025 0.000 0.987 463 I CA -0.260 61.078 61.300 0.064 0.000 1.225 463 I CB 1.460 39.501 38.000 0.068 0.000 1.366 463 I HN 0.814 nan 8.210 nan 0.000 0.466 464 C N 6.325 125.620 119.300 -0.007 0.000 2.712 464 C HA 0.534 4.995 4.460 0.001 0.000 0.308 464 C C -0.405 174.556 174.990 -0.049 0.000 1.201 464 C CA -0.513 58.487 59.018 -0.030 0.000 1.554 464 C CB 1.361 29.113 27.740 0.021 0.000 2.117 464 C HN 0.693 nan 8.230 nan 0.000 0.480 465 H N 3.202 122.287 119.070 0.026 0.000 2.548 465 H HA 0.480 5.036 4.556 0.001 0.000 0.331 465 H C -0.438 174.886 175.328 -0.006 0.000 1.093 465 H CA -0.081 55.952 56.048 -0.024 0.000 1.367 465 H CB 1.079 30.833 29.762 -0.013 0.000 1.455 465 H HN 0.620 nan 8.280 nan 0.000 0.519 466 L N 4.041 125.341 121.223 0.129 0.000 2.297 466 L HA 0.309 4.650 4.340 0.001 0.000 0.277 466 L C 0.605 177.484 176.870 0.015 0.000 1.040 466 L CA -0.251 54.621 54.840 0.053 0.000 0.867 466 L CB 0.393 42.465 42.059 0.021 0.000 1.244 466 L HN 0.373 nan 8.230 nan 0.000 0.433 490 G N 1.732 110.542 108.800 0.017 0.000 2.955 490 G HA2 -0.012 3.948 3.960 0.001 0.000 0.210 490 G HA3 -0.012 3.948 3.960 0.001 0.000 0.210 490 G C 1.666 176.577 174.900 0.018 0.000 1.364 490 G CA 2.190 47.299 45.100 0.016 0.000 0.788 490 G HN 1.760 nan 8.290 nan 0.000 0.715 491 A N -0.218 122.613 122.820 0.019 0.000 2.019 491 A HA 0.138 4.459 4.320 0.001 0.000 0.219 491 A C 2.522 180.121 177.584 0.025 0.000 1.164 491 A CA 1.462 53.512 52.037 0.021 0.000 0.644 491 A CB -0.343 18.670 19.000 0.021 0.000 0.805 491 A HN 0.433 nan 8.150 nan 0.000 0.449 492 L N -0.129 121.109 121.223 0.025 0.000 1.978 492 L HA -0.313 4.028 4.340 0.001 0.000 0.218 492 L C 2.953 179.840 176.870 0.029 0.000 1.075 492 L CA 2.348 57.205 54.840 0.028 0.000 0.767 492 L CB -0.670 41.405 42.059 0.027 0.000 0.890 492 L HN 0.632 nan 8.230 nan 0.000 0.434 493 R N -0.361 120.154 120.500 0.025 0.000 2.092 493 R HA -0.175 4.166 4.340 0.001 0.000 0.231 493 R C 2.216 178.531 176.300 0.026 0.000 1.119 493 R CA 1.522 57.636 56.100 0.024 0.000 0.970 493 R CB -0.701 29.610 30.300 0.019 0.000 0.864 493 R HN 0.255 nan 8.270 nan 0.000 0.440 494 Q N 1.403 121.217 119.800 0.025 0.000 1.990 494 Q HA 0.022 4.362 4.340 0.001 0.000 0.200 494 Q C 2.283 178.301 176.000 0.029 0.000 0.980 494 Q CA 1.623 57.440 55.803 0.025 0.000 0.832 494 Q CB -0.490 28.261 28.738 0.021 0.000 0.897 494 Q HN 0.656 nan 8.270 nan 0.000 0.427 495 L N 0.736 121.977 121.223 0.031 0.000 2.217 495 L HA 0.093 4.434 4.340 0.001 0.000 0.211 495 L C 1.479 178.373 176.870 0.041 0.000 1.107 495 L CA 0.290 55.151 54.840 0.035 0.000 0.783 495 L CB -0.238 41.842 42.059 0.035 0.000 0.919 495 L HN 0.127 nan 8.230 nan 0.000 0.442 496 S N 0.190 115.915 115.700 0.043 0.000 2.549 496 S HA -0.013 4.458 4.470 0.001 0.000 0.279 496 S C 0.773 175.405 174.600 0.055 0.000 1.321 496 S CA -0.498 57.733 58.200 0.050 0.000 1.054 496 S CB 0.890 64.120 63.200 0.050 0.000 0.899 496 S HN 0.206 nan 8.310 nan 0.000 0.497 497 D N 1.592 122.030 120.400 0.063 0.000 2.216 497 D HA 0.036 4.677 4.640 0.001 0.000 0.208 497 D C 0.125 176.477 176.300 0.087 0.000 0.960 497 D CA 1.050 55.095 54.000 0.075 0.000 0.861 497 D CB 0.373 41.217 40.800 0.074 0.000 0.985 497 D HN 0.390 nan 8.370 nan 0.000 0.493 498 T N 0.713 115.321 114.554 0.090 0.000 2.971 498 T HA 0.511 4.862 4.350 0.001 0.000 0.304 498 T C -0.414 174.331 174.700 0.074 0.000 1.038 498 T CA -0.484 61.671 62.100 0.092 0.000 1.007 498 T CB 2.186 71.133 68.868 0.131 0.000 1.055 498 T HN -0.149 nan 8.240 nan 0.000 0.451 499 I N 3.790 124.386 120.570 0.043 0.000 2.418 499 I HA 0.519 4.690 4.170 0.001 0.000 0.287 499 I C -0.736 175.371 176.117 -0.017 0.000 1.008 499 I CA -0.811 60.502 61.300 0.023 0.000 1.104 499 I CB 1.779 39.789 38.000 0.017 0.000 1.264 499 I HN 0.449 nan 8.210 nan 0.000 0.438 500 I N 5.379 125.926 120.570 -0.038 0.000 2.378 500 I HA 0.617 4.787 4.170 0.001 0.000 0.291 500 I C -0.005 176.028 176.117 -0.140 0.000 0.992 500 I CA -0.415 60.813 61.300 -0.120 0.000 1.154 500 I CB 1.935 39.834 38.000 -0.168 0.000 1.315 500 I HN 0.614 nan 8.210 nan 0.000 0.448 501 A N 7.675 130.398 122.820 -0.163 0.000 2.331 501 A HA 0.825 5.146 4.320 0.001 0.000 0.320 501 A C -0.873 176.585 177.584 -0.211 0.000 1.138 501 A CA -0.535 51.411 52.037 -0.151 0.000 0.790 501 A CB 0.973 19.913 19.000 -0.101 0.000 1.206 501 A HN 0.667 nan 8.150 nan 0.000 0.470 502 L N 1.764 122.861 121.223 -0.210 0.000 2.309 502 L HA 0.572 4.913 4.340 0.001 0.000 0.282 502 L C -0.024 176.757 176.870 -0.149 0.000 1.036 502 L CA -0.291 54.413 54.840 -0.227 0.000 0.806 502 L CB 1.614 43.523 42.059 -0.251 0.000 1.220 502 L HN 0.774 nan 8.230 nan 0.000 0.429 503 E N 2.640 122.759 120.200 -0.135 0.000 2.248 503 E HA 0.584 4.935 4.350 0.001 0.000 0.267 503 E C -1.123 175.440 176.600 -0.062 0.000 0.877 503 E CA -0.878 55.469 56.400 -0.088 0.000 0.759 503 E CB 3.098 32.752 29.700 -0.076 0.000 1.182 503 E HN 0.369 nan 8.360 nan 0.000 0.418 504 R N 3.029 123.500 120.500 -0.048 0.000 2.533 504 R HA 0.318 4.659 4.340 0.001 0.000 0.288 504 R C -0.811 175.473 176.300 -0.027 0.000 1.039 504 R CA -0.153 55.926 56.100 -0.034 0.000 0.909 504 R CB 0.764 31.033 30.300 -0.051 0.000 1.195 504 R HN 0.862 nan 8.270 nan 0.000 0.438 513 L N 2.210 123.443 121.223 0.016 0.000 2.282 513 L HA 0.693 5.034 4.340 0.001 0.000 0.287 513 L C -0.334 176.567 176.870 0.051 0.000 1.075 513 L CA -0.883 53.963 54.840 0.010 0.000 0.839 513 L CB 0.946 42.931 42.059 -0.124 0.000 1.219 513 L HN 0.164 nan 8.230 nan 0.000 0.434 514 V N 6.105 126.066 119.914 0.079 0.000 2.394 514 V HA 0.325 4.446 4.120 0.001 0.000 0.282 514 V C -0.112 175.973 176.094 -0.016 0.000 1.031 514 V CA -0.755 61.558 62.300 0.021 0.000 0.881 514 V CB 1.634 33.450 31.823 -0.012 0.000 0.982 514 V HN 0.639 nan 8.190 nan 0.000 0.451 515 L N 7.412 128.566 121.223 -0.115 0.000 2.290 515 L HA 0.547 4.888 4.340 0.001 0.000 0.284 515 L C -0.298 176.370 176.870 -0.337 0.000 1.078 515 L CA 0.378 54.974 54.840 -0.407 0.000 0.815 515 L CB 1.399 43.264 42.059 -0.323 0.000 1.162 515 L HN 0.408 nan 8.230 nan 0.000 0.435 516 V N 6.430 126.117 119.914 -0.380 0.000 2.333 516 V HA 0.486 4.607 4.120 0.001 0.000 0.274 516 V C 0.258 176.195 176.094 -0.261 0.000 1.028 516 V CA -0.527 61.588 62.300 -0.308 0.000 0.851 516 V CB 0.832 32.487 31.823 -0.279 0.000 1.000 516 V HN 0.784 nan 8.190 nan 0.000 0.456 517 R N 4.893 125.263 120.500 -0.217 0.000 2.338 517 R HA 0.526 4.867 4.340 0.001 0.000 0.317 517 R C -0.819 175.404 176.300 -0.127 0.000 0.968 517 R CA -0.761 55.246 56.100 -0.154 0.000 0.849 517 R CB 1.101 31.326 30.300 -0.126 0.000 1.128 517 R HN 0.538 nan 8.270 nan 0.000 0.448 518 I N 7.580 128.095 120.570 -0.093 0.000 2.269 518 I HA 0.022 4.193 4.170 0.001 0.000 0.293 518 I C 1.107 177.201 176.117 -0.039 0.000 1.106 518 I CA 0.163 61.423 61.300 -0.065 0.000 1.248 518 I CB 0.879 38.854 38.000 -0.041 0.000 1.444 518 I HN 0.780 nan 8.210 nan 0.000 0.497 519 L N 4.854 126.055 121.223 -0.037 0.000 2.465 519 L HA -0.065 4.276 4.340 0.001 0.000 0.224 519 L C 0.596 177.465 176.870 -0.002 0.000 1.145 519 L CA 0.767 55.595 54.840 -0.020 0.000 0.834 519 L CB -0.289 41.758 42.059 -0.021 0.000 0.944 519 L HN 0.559 nan 8.230 nan 0.000 0.451 520 K N -0.651 119.754 120.400 0.007 0.000 2.688 520 K HA 0.235 4.555 4.320 0.001 0.000 0.270 520 K C -1.883 174.744 176.600 0.045 0.000 1.013 520 K CA -0.584 55.718 56.287 0.025 0.000 0.924 520 K CB 0.958 33.473 32.500 0.025 0.000 1.378 520 K HN -0.177 nan 8.250 nan 0.000 0.402 521 C N 6.019 125.355 119.300 0.061 0.000 3.171 521 C HA 0.497 4.958 4.460 0.001 0.000 0.336 521 C C 1.220 176.276 174.990 0.111 0.000 1.035 521 C CA -0.579 58.497 59.018 0.097 0.000 1.361 521 C CB 0.078 27.883 27.740 0.108 0.000 1.804 521 C HN 1.102 nan 8.230 nan 0.000 0.535 522 R N 1.883 122.452 120.500 0.115 0.000 2.115 522 R HA -0.158 4.182 4.340 0.001 0.000 0.239 522 R C 1.731 178.106 176.300 0.125 0.000 1.133 522 R CA 2.702 58.866 56.100 0.106 0.000 0.935 522 R CB -0.469 29.900 30.300 0.115 0.000 0.853 522 R HN 0.810 nan 8.270 nan 0.000 0.433 523 F N -0.234 119.734 119.950 0.030 0.000 2.120 523 F HA -0.284 4.243 4.527 0.001 0.000 0.300 523 F C 2.346 178.163 175.800 0.028 0.000 1.095 523 F CA 2.250 60.267 58.000 0.028 0.000 1.249 523 F CB -0.254 38.764 39.000 0.031 0.000 0.995 523 F HN 0.071 nan 8.300 nan 0.000 0.480 524 T N -1.805 112.860 114.554 0.186 0.000 3.034 524 T HA 0.251 4.601 4.350 0.001 0.000 0.248 524 T C 1.458 176.175 174.700 0.029 0.000 1.040 524 T CA 0.975 63.130 62.100 0.091 0.000 1.107 524 T CB -0.262 68.721 68.868 0.190 0.000 0.932 524 T HN 0.535 nan 8.240 nan 0.000 0.474 525 G N 1.583 110.410 108.800 0.044 0.000 2.212 525 G HA2 -0.221 3.740 3.960 0.001 0.000 0.266 525 G HA3 -0.221 3.740 3.960 0.001 0.000 0.266 525 G C 0.008 174.924 174.900 0.027 0.000 0.978 525 G CA 0.412 45.526 45.100 0.023 0.000 0.632 525 G HN 0.578 nan 8.290 nan 0.000 0.537 526 D N 1.902 122.326 120.400 0.041 0.000 2.344 526 D HA 0.506 5.147 4.640 0.001 0.000 0.253 526 D C 1.190 177.509 176.300 0.031 0.000 1.255 526 D CA 0.960 54.982 54.000 0.036 0.000 0.894 526 D CB 0.441 41.270 40.800 0.048 0.000 1.067 526 D HN 0.524 nan 8.370 nan 0.000 0.492 527 T N 0.148 114.712 114.554 0.018 0.000 2.870 527 T HA 0.861 5.212 4.350 0.001 0.000 0.277 527 T C 0.574 175.273 174.700 -0.002 0.000 1.000 527 T CA -0.045 62.060 62.100 0.007 0.000 0.982 527 T CB 1.635 70.506 68.868 0.005 0.000 1.249 527 T HN 0.558 nan 8.240 nan 0.000 0.589 528 G N -0.966 107.826 108.800 -0.014 0.000 2.483 528 G HA2 0.394 4.354 3.960 0.001 0.000 0.521 528 G HA3 0.394 4.354 3.960 0.001 0.000 0.521 528 G C -0.333 174.542 174.900 -0.042 0.000 1.278 528 G CA -0.317 44.771 45.100 -0.020 0.000 0.965 528 G HN 1.827 nan 8.290 nan 0.000 0.504 529 I N -0.175 120.366 120.570 -0.047 0.000 2.352 529 I HA 0.829 5.000 4.170 0.001 0.000 0.290 529 I C 1.631 177.705 176.117 -0.073 0.000 1.036 529 I CA 0.426 61.671 61.300 -0.092 0.000 1.336 529 I CB 0.150 38.078 38.000 -0.120 0.000 1.407 529 I HN 2.329 nan 8.210 nan 0.000 0.497 530 A N 4.028 126.791 122.820 -0.095 0.000 1.929 530 A HA 0.584 4.905 4.320 0.001 0.000 0.216 530 A C 1.547 179.113 177.584 -0.031 0.000 1.176 530 A CA 1.462 53.467 52.037 -0.052 0.000 0.628 530 A CB -0.330 18.631 19.000 -0.065 0.000 0.816 530 A HN 2.602 nan 8.150 nan 0.000 0.444 531 G N -3.248 105.489 108.800 -0.104 0.000 2.323 531 G HA2 0.433 4.394 3.960 0.001 0.000 0.291 531 G HA3 0.433 4.394 3.960 0.001 0.000 0.291 531 G C -1.705 173.070 174.900 -0.208 0.000 1.278 531 G CA -0.668 44.422 45.100 -0.017 0.000 0.860 531 G HN 0.148 nan 8.290 nan 0.000 0.504 532 Y N -0.385 119.966 120.300 0.086 0.000 2.446 532 Y HA 0.817 5.368 4.550 0.001 0.000 0.345 532 Y C 0.653 176.597 175.900 0.075 0.000 0.984 532 Y CA -0.639 57.513 58.100 0.086 0.000 1.058 532 Y CB 2.406 40.962 38.460 0.160 0.000 1.220 532 Y HN 0.485 nan 8.280 nan 0.000 0.455 533 M N 1.660 121.378 119.600 0.196 0.000 2.662 533 M HA 0.421 4.902 4.480 0.001 0.000 0.310 533 M C -1.230 175.162 176.300 0.154 0.000 1.204 533 M CA -0.761 54.638 55.300 0.165 0.000 0.891 533 M CB 2.721 35.411 32.600 0.151 0.000 1.732 533 M HN 0.639 nan 8.290 nan 0.000 0.467 534 E N 0.895 121.182 120.200 0.146 0.000 2.199 534 E HA 0.272 4.623 4.350 0.001 0.000 0.265 534 E C -2.002 174.702 176.600 0.174 0.000 0.882 534 E CA -0.545 55.933 56.400 0.130 0.000 0.759 534 E CB 1.662 31.412 29.700 0.083 0.000 1.148 534 E HN 0.593 nan 8.360 nan 0.000 0.412 535 Y N 4.217 124.549 120.300 0.053 0.000 2.393 535 Y HA 0.160 4.711 4.550 0.002 0.000 0.338 535 Y C -0.207 175.728 175.900 0.059 0.000 1.029 535 Y CA -0.105 58.031 58.100 0.060 0.000 1.239 535 Y CB 0.592 39.075 38.460 0.037 0.000 1.170 535 Y HN 0.556 nan 8.280 nan 0.000 0.515 536 N N 5.775 124.209 118.700 -0.444 0.000 2.439 536 N HA 0.054 4.794 4.740 0.001 0.000 0.243 536 N C 0.792 175.955 175.510 -0.577 0.000 1.088 536 N CA -0.418 52.430 53.050 -0.336 0.000 0.940 536 N CB 0.478 38.856 38.487 -0.181 0.000 1.180 536 N HN 0.765 nan 8.380 nan 0.000 0.505 537 K N 0.707 120.949 120.400 -0.264 0.000 2.442 537 K HA -0.119 4.202 4.320 0.001 0.000 0.199 537 K C 0.635 177.203 176.600 -0.054 0.000 1.044 537 K CA 1.026 57.274 56.287 -0.065 0.000 0.941 537 K CB 0.226 32.803 32.500 0.130 0.000 0.759 537 K HN 0.295 nan 8.250 nan 0.000 0.472 538 E N 0.554 120.704 120.200 -0.083 0.000 2.127 538 E HA -0.063 4.288 4.350 0.001 0.000 0.191 538 E C 2.061 178.647 176.600 -0.024 0.000 0.964 538 E CA 1.428 57.810 56.400 -0.031 0.000 0.832 538 E CB 0.025 29.713 29.700 -0.020 0.000 0.790 538 E HN 0.805 nan 8.360 nan 0.000 0.465 539 T N -3.335 111.191 114.554 -0.046 0.000 3.051 539 T HA 0.321 4.671 4.350 0.001 0.000 0.255 539 T C 1.838 176.579 174.700 0.069 0.000 1.085 539 T CA 0.888 63.015 62.100 0.046 0.000 1.109 539 T CB 0.530 69.449 68.868 0.084 0.000 0.921 539 T HN 0.610 nan 8.240 nan 0.000 0.488 540 G N 0.360 109.072 108.800 -0.148 0.000 2.159 540 G HA2 -0.211 3.750 3.960 0.001 0.000 0.256 540 G HA3 -0.211 3.750 3.960 0.001 0.000 0.256 540 G C -0.201 174.572 174.900 -0.210 0.000 0.977 540 G CA -0.148 44.824 45.100 -0.213 0.000 0.652 540 G HN 0.563 nan 8.290 nan 0.000 0.531 541 W N -0.063 121.077 121.300 -0.267 0.000 2.381 541 W HA 0.715 5.376 4.660 0.002 0.000 0.329 541 W C 0.719 177.178 176.519 -0.099 0.000 1.157 541 W CA -0.808 56.461 57.345 -0.126 0.000 1.240 541 W CB 0.774 30.168 29.460 -0.110 0.000 1.199 541 W HN 0.033 nan 8.180 nan 0.000 0.579 542 L N 3.600 124.990 121.223 0.279 0.000 2.265 542 L HA 0.258 4.598 4.340 0.001 0.000 0.288 542 L C 0.160 177.185 176.870 0.259 0.000 1.058 542 L CA -0.246 54.764 54.840 0.283 0.000 0.809 542 L CB 0.381 42.621 42.059 0.301 0.000 1.179 542 L HN 0.408 nan 8.230 nan 0.000 0.429 543 E N 5.300 125.611 120.200 0.185 0.000 2.222 543 E HA 0.423 4.774 4.350 0.001 0.000 0.267 543 E C -2.422 174.257 176.600 0.132 0.000 0.963 543 E CA -2.126 54.356 56.400 0.138 0.000 0.837 543 E CB 1.315 31.061 29.700 0.076 0.000 1.183 543 E HN 0.307 nan 8.360 nan 0.000 0.403 544 P HA -0.021 nan 4.420 nan 0.000 0.271 544 P C -0.714 176.653 177.300 0.111 0.000 1.216 544 P CA -0.040 63.131 63.100 0.119 0.000 0.776 544 P CB 1.059 32.818 31.700 0.098 0.000 0.881 545 S N 1.070 116.855 115.700 0.142 0.000 2.537 545 S HA 0.350 4.821 4.470 0.001 0.000 0.301 545 S C 0.665 175.348 174.600 0.138 0.000 1.092 545 S CA -0.572 57.709 58.200 0.135 0.000 1.048 545 S CB 0.453 63.752 63.200 0.165 0.000 1.053 545 S HN 0.382 nan 8.310 nan 0.000 0.501 546 S N 3.798 119.560 115.700 0.103 0.000 2.667 546 S HA 0.207 4.677 4.470 0.001 0.000 0.251 546 S C 0.117 174.777 174.600 0.099 0.000 1.075 546 S CA -0.597 57.654 58.200 0.085 0.000 1.130 546 S CB -0.781 62.452 63.200 0.054 0.000 0.795 546 S HN 0.725 nan 8.310 nan 0.000 0.462 547 Y N 0.000 120.251 120.300 -0.081 0.000 2.660 547 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 547 Y CA 0.000 57.965 58.100 -0.225 0.000 1.940 547 Y CB 0.000 38.145 38.460 -0.525 0.000 1.050 547 Y HN 0.000 nan 8.280 nan 0.000 0.758