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 1cr4_1_A DATA FIRST_RESID 271 DATA SEQUENCE MRERIREHLS SEESVGLLFS GCTGINDKTL GARGGEVIMV TSGSGMGKST DATA SEQUENCE FVRQQALQWG TAMGKKVGLA MLEESVEETA EDLIGLHNRV RLRQSDSLKR DATA SEQUENCE EIIENGKFDQ WFDELFGNDT FHLYDSFAEA ETDRLLAKLA YMRSGLGCDV DATA SEQUENCE IILDHISIXX XXXXXXXXRK MIDNLMTKLK GFAKSTGVVL VVICHLKXXX DATA SEQUENCE XXXXXXXXXX XXXXDLRGXG ALRQLSDTII ALERNQXXXX XXLVLVRILK 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 0.000 176.298 176.300 -0.004 0.000 1.140 271 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 271 M CB 0.000 32.591 32.600 -0.014 0.000 1.302 272 R N 1.479 121.979 120.500 -0.000 0.000 2.132 272 R HA -0.209 4.132 4.340 0.001 0.000 0.233 272 R C 1.256 177.564 176.300 0.012 0.000 1.125 272 R CA 2.705 58.808 56.100 0.005 0.000 0.914 272 R CB -0.362 29.941 30.300 0.004 0.000 0.845 272 R HN 0.409 nan 8.270 nan 0.000 0.431 273 E N 0.170 120.376 120.200 0.011 0.000 2.118 273 E HA -0.235 4.116 4.350 0.001 0.000 0.195 273 E C 2.123 178.737 176.600 0.024 0.000 0.992 273 E CA 1.029 57.439 56.400 0.016 0.000 0.804 273 E CB -0.321 29.386 29.700 0.011 0.000 0.741 273 E HN 0.406 nan 8.360 nan 0.000 0.458 274 R N 0.267 120.778 120.500 0.019 0.000 2.096 274 R HA -0.108 4.233 4.340 0.001 0.000 0.235 274 R C 2.303 178.631 176.300 0.047 0.000 1.127 274 R CA 0.958 57.072 56.100 0.022 0.000 0.968 274 R CB 0.026 30.326 30.300 -0.001 0.000 0.861 274 R HN 0.101 nan 8.270 nan 0.000 0.440 275 I N 0.245 120.837 120.570 0.038 0.000 2.233 275 I HA -0.194 3.976 4.170 0.001 0.000 0.243 275 I C 2.462 178.650 176.117 0.118 0.000 1.093 275 I CA 1.083 62.424 61.300 0.068 0.000 1.380 275 I CB -1.269 36.749 38.000 0.031 0.000 1.067 275 I HN 0.251 nan 8.210 nan 0.000 0.413 276 R N 1.432 121.973 120.500 0.068 0.000 2.132 276 R HA -0.268 4.072 4.340 0.001 0.000 0.233 276 R C 2.453 178.784 176.300 0.052 0.000 1.125 276 R CA 3.108 59.239 56.100 0.051 0.000 0.914 276 R CB -0.470 29.848 30.300 0.031 0.000 0.845 276 R HN 0.417 nan 8.270 nan 0.000 0.431 277 E N 0.240 120.470 120.200 0.050 0.000 2.130 277 E HA -0.289 4.062 4.350 0.001 0.000 0.196 277 E C 1.665 178.290 176.600 0.041 0.000 0.998 277 E CA 1.998 58.419 56.400 0.035 0.000 0.806 277 E CB -1.160 nan 29.700 nan 0.000 0.738 277 E HN 0.812 nan 8.360 nan 0.000 0.459 278 H N 0.015 119.086 119.070 0.001 0.000 2.353 278 H HA 0.039 4.595 4.556 0.001 0.000 0.300 278 H C 2.140 177.472 175.328 0.007 0.000 1.090 278 H CA 1.833 57.883 56.048 0.003 0.000 1.327 278 H CB -0.205 29.558 29.762 0.002 0.000 1.383 278 H HN 0.351 nan 8.280 nan 0.000 0.508 279 L N -0.087 121.118 121.223 -0.029 0.000 2.017 279 L HA -0.136 4.204 4.340 0.001 0.000 0.208 279 L C 2.370 179.189 176.870 -0.085 0.000 1.073 279 L CA 1.575 56.379 54.840 -0.059 0.000 0.745 279 L CB -0.475 41.604 42.059 0.034 0.000 0.894 279 L HN 0.439 nan 8.230 nan 0.000 0.432 280 S N -2.918 112.751 115.700 -0.051 0.000 2.603 280 S HA -0.009 4.462 4.470 0.001 0.000 0.220 280 S C 1.610 176.174 174.600 -0.059 0.000 0.967 280 S CA 0.491 58.666 58.200 -0.043 0.000 0.920 280 S CB 0.482 63.670 63.200 -0.020 0.000 0.773 280 S HN 0.225 nan 8.310 nan 0.000 0.529 281 S N 0.668 116.311 115.700 -0.095 0.000 2.578 281 S HA 0.232 4.703 4.470 0.001 0.000 0.228 281 S C 0.230 174.761 174.600 -0.115 0.000 1.022 281 S CA -0.513 57.634 58.200 -0.088 0.000 0.967 281 S CB 0.115 63.274 63.200 -0.068 0.000 0.914 281 S HN 0.700 nan 8.310 nan 0.000 0.515 282 E N 1.801 121.900 120.200 -0.169 0.000 2.289 282 E HA 0.400 4.751 4.350 0.001 0.000 0.278 282 E C -0.410 176.153 176.600 -0.062 0.000 1.032 282 E CA 0.094 56.406 56.400 -0.146 0.000 0.854 282 E CB 0.671 30.226 29.700 -0.241 0.000 1.046 282 E HN 0.351 nan 8.360 nan 0.000 0.409 283 E N 2.914 123.090 120.200 -0.041 0.000 2.028 283 E HA 0.137 4.488 4.350 0.001 0.000 0.266 283 E C 0.501 177.080 176.600 -0.036 0.000 0.962 283 E CA 0.032 56.403 56.400 -0.048 0.000 0.784 283 E CB 0.872 30.523 29.700 -0.081 0.000 1.114 283 E HN 0.627 nan 8.360 nan 0.000 0.414 284 S N 0.923 116.637 115.700 0.024 0.000 2.388 284 S HA 0.001 4.472 4.470 0.001 0.000 0.223 284 S C 0.987 175.493 174.600 -0.157 0.000 1.034 284 S CA 0.929 59.192 58.200 0.105 0.000 0.963 284 S CB -0.037 63.343 63.200 0.300 0.000 0.827 284 S HN 0.486 nan 8.310 nan 0.000 0.481 285 V N 2.696 122.557 119.914 -0.089 0.000 2.385 285 V HA 0.625 4.746 4.120 0.001 0.000 0.269 285 V C 1.209 177.206 176.094 -0.161 0.000 1.043 285 V CA -0.197 62.038 62.300 -0.107 0.000 0.906 285 V CB 0.348 32.150 31.823 -0.036 0.000 0.995 285 V HN 0.533 nan 8.190 nan 0.000 0.467 286 G N 4.328 112.999 108.800 -0.214 0.000 2.829 286 G HA2 0.442 4.403 3.960 0.001 0.000 0.173 286 G HA3 0.442 4.403 3.960 0.001 0.000 0.173 286 G C -0.037 174.710 174.900 -0.254 0.000 1.476 286 G CA -0.969 43.981 45.100 -0.250 0.000 1.072 286 G HN 0.545 nan 8.290 nan 0.000 0.577 287 L N 1.113 122.104 121.223 -0.386 0.000 2.433 287 L HA 0.193 4.534 4.340 0.001 0.000 0.275 287 L C -0.036 176.666 176.870 -0.280 0.000 1.128 287 L CA -0.125 54.449 54.840 -0.444 0.000 0.875 287 L CB 0.478 41.940 42.059 -0.995 0.000 1.171 287 L HN 0.205 nan 8.230 nan 0.000 0.463 288 L N 4.006 125.196 121.223 -0.054 0.000 2.426 288 L HA 0.195 4.536 4.340 0.001 0.000 0.271 288 L C 0.194 177.147 176.870 0.140 0.000 1.169 288 L CA 0.020 54.888 54.840 0.048 0.000 0.836 288 L CB 0.202 42.316 42.059 0.092 0.000 1.112 288 L HN 0.327 nan 8.230 nan 0.000 0.465 289 F N 0.374 120.474 119.950 0.250 0.000 2.390 289 F HA 0.331 4.858 4.527 0.001 0.000 0.307 289 F C 0.881 176.702 175.800 0.035 0.000 1.227 289 F CA 0.141 58.226 58.000 0.141 0.000 1.179 289 F CB 0.976 40.072 39.000 0.160 0.000 1.280 289 F HN 0.384 nan 8.300 nan 0.000 0.548 290 S N -1.083 114.697 115.700 0.132 0.000 2.569 290 S HA 0.572 5.043 4.470 0.001 0.000 0.280 290 S C 0.351 175.015 174.600 0.107 0.000 1.111 290 S CA -0.165 58.087 58.200 0.085 0.000 0.887 290 S CB 1.619 64.824 63.200 0.009 0.000 1.095 290 S HN 1.071 nan 8.310 nan 0.000 0.476 291 G N 0.397 109.275 108.800 0.131 0.000 2.317 291 G HA2 -0.227 3.733 3.960 0.001 0.000 0.227 291 G HA3 -0.227 3.733 3.960 0.001 0.000 0.227 291 G C 0.319 175.321 174.900 0.169 0.000 1.042 291 G CA 0.120 45.316 45.100 0.160 0.000 0.623 291 G HN 1.103 nan 8.290 nan 0.000 0.509 292 C N 3.942 123.352 119.300 0.183 0.000 2.291 292 C HA 0.710 5.170 4.460 0.001 0.000 0.322 292 C C 1.115 176.186 174.990 0.135 0.000 1.205 292 C CA 0.318 59.433 59.018 0.162 0.000 1.495 292 C CB -0.695 27.143 27.740 0.163 0.000 2.127 292 C HN 1.056 nan 8.230 nan 0.000 0.452 293 T N 2.618 117.244 114.554 0.120 0.000 2.765 293 T HA 0.470 4.821 4.350 0.001 0.000 0.284 293 T C 1.251 176.009 174.700 0.097 0.000 0.946 293 T CA 0.654 62.816 62.100 0.104 0.000 1.185 293 T CB 0.604 69.526 68.868 0.091 0.000 0.887 293 T HN 1.930 nan 8.240 nan 0.000 0.532 294 G N 2.674 111.530 108.800 0.093 0.000 2.545 294 G HA2 -0.241 3.720 3.960 0.001 0.000 0.195 294 G HA3 -0.241 3.720 3.960 0.001 0.000 0.195 294 G C 0.599 175.542 174.900 0.072 0.000 1.009 294 G CA 0.082 45.228 45.100 0.077 0.000 0.703 294 G HN 0.741 nan 8.290 nan 0.000 0.479 295 I N 2.252 122.869 120.570 0.078 0.000 2.208 295 I HA 0.003 4.174 4.170 0.001 0.000 0.245 295 I C 1.943 178.135 176.117 0.125 0.000 1.097 295 I CA 2.631 63.962 61.300 0.052 0.000 1.363 295 I CB -0.665 37.353 38.000 0.030 0.000 1.051 295 I HN 0.409 nan 8.210 nan 0.000 0.413 296 N N 0.119 118.933 118.700 0.191 0.000 2.331 296 N HA -0.159 4.582 4.740 0.001 0.000 0.180 296 N C 1.446 177.044 175.510 0.147 0.000 1.019 296 N CA 0.979 54.159 53.050 0.217 0.000 0.881 296 N CB -0.089 38.517 38.487 0.199 0.000 0.972 296 N HN 0.379 nan 8.380 nan 0.000 0.435 297 D N 1.043 121.511 120.400 0.113 0.000 2.097 297 D HA -0.103 4.538 4.640 0.001 0.000 0.195 297 D C 1.370 177.726 176.300 0.093 0.000 0.989 297 D CA 1.171 55.226 54.000 0.092 0.000 0.827 297 D CB 0.046 40.890 40.800 0.073 0.000 0.966 297 D HN 0.240 nan 8.370 nan 0.000 0.456 298 K N -0.353 120.097 120.400 0.084 0.000 2.459 298 K HA 0.015 4.336 4.320 0.001 0.000 0.193 298 K C 1.463 178.126 176.600 0.104 0.000 1.030 298 K CA 0.831 57.163 56.287 0.076 0.000 1.026 298 K CB 0.525 33.050 32.500 0.042 0.000 0.809 298 K HN 0.225 nan 8.250 nan 0.000 0.504 299 T N -3.292 111.343 114.554 0.136 0.000 3.028 299 T HA 0.175 4.526 4.350 0.001 0.000 0.262 299 T C 0.718 175.522 174.700 0.173 0.000 0.916 299 T CA -0.408 61.795 62.100 0.171 0.000 0.873 299 T CB 0.089 69.072 68.868 0.191 0.000 1.232 299 T HN 0.121 nan 8.240 nan 0.000 0.529 300 L N 1.450 122.771 121.223 0.163 0.000 3.843 300 L HA -0.146 4.195 4.340 0.001 0.000 0.411 300 L C 1.079 177.983 176.870 0.056 0.000 1.205 300 L CA 0.383 55.286 54.840 0.106 0.000 0.945 300 L CB -2.289 39.829 42.059 0.098 0.000 1.929 300 L HN 1.055 nan 8.230 nan 0.000 0.934 301 G N -1.021 107.893 108.800 0.190 0.000 2.741 301 G HA2 0.075 4.035 3.960 0.001 0.000 0.222 301 G HA3 0.075 4.035 3.960 0.001 0.000 0.222 301 G C -0.147 174.750 174.900 -0.005 0.000 1.364 301 G CA -0.104 45.041 45.100 0.076 0.000 0.866 301 G HN 1.373 nan 8.290 nan 0.000 0.555 302 A N 0.124 122.771 122.820 -0.289 0.000 2.271 302 A HA 0.816 5.137 4.320 0.001 0.000 0.317 302 A C 0.539 177.940 177.584 -0.305 0.000 1.245 302 A CA -0.094 51.793 52.037 -0.251 0.000 0.857 302 A CB 0.755 19.513 19.000 -0.405 0.000 1.175 302 A HN 0.805 nan 8.150 nan 0.000 0.512 303 R N 1.224 121.573 120.500 -0.253 0.000 2.573 303 R HA 0.541 4.882 4.340 0.001 0.000 0.272 303 R C 0.737 176.908 176.300 -0.215 0.000 1.009 303 R CA -0.115 55.828 56.100 -0.261 0.000 1.059 303 R CB 1.387 31.508 30.300 -0.299 0.000 1.112 303 R HN 0.805 nan 8.270 nan 0.000 0.517 304 G N -0.710 107.969 108.800 -0.202 0.000 2.442 304 G HA2 0.376 4.337 3.960 0.001 0.000 0.249 304 G HA3 0.376 4.337 3.960 0.001 0.000 0.249 304 G C 0.748 175.562 174.900 -0.143 0.000 1.263 304 G CA 0.304 45.294 45.100 -0.183 0.000 0.846 304 G HN 0.735 nan 8.290 nan 0.000 0.555 305 G N 0.772 109.483 108.800 -0.149 0.000 2.195 305 G HA2 -0.221 3.740 3.960 0.001 0.000 0.246 305 G HA3 -0.221 3.740 3.960 0.001 0.000 0.246 305 G C 0.246 175.098 174.900 -0.081 0.000 0.984 305 G CA 0.473 45.502 45.100 -0.120 0.000 0.633 305 G HN 0.749 nan 8.290 nan 0.000 0.525 306 E N -0.442 119.711 120.200 -0.077 0.000 2.222 306 E HA 0.574 4.925 4.350 0.001 0.000 0.272 306 E C -0.515 176.075 176.600 -0.016 0.000 0.982 306 E CA -0.781 55.599 56.400 -0.033 0.000 0.842 306 E CB 2.443 32.124 29.700 -0.031 0.000 1.144 306 E HN 0.063 nan 8.360 nan 0.000 0.397 307 V N 4.474 124.401 119.914 0.022 0.000 2.334 307 V HA 0.221 4.342 4.120 0.001 0.000 0.281 307 V C -0.217 175.924 176.094 0.077 0.000 1.016 307 V CA -0.642 61.686 62.300 0.047 0.000 0.832 307 V CB 0.810 32.664 31.823 0.052 0.000 0.999 307 V HN 0.512 nan 8.190 nan 0.000 0.439 308 I N 5.735 126.371 120.570 0.111 0.000 2.365 308 I HA 0.421 4.592 4.170 0.001 0.000 0.291 308 I C -0.015 176.183 176.117 0.135 0.000 1.004 308 I CA -0.290 61.104 61.300 0.155 0.000 1.311 308 I CB 1.397 39.558 38.000 0.268 0.000 1.401 308 I HN 0.668 nan 8.210 nan 0.000 0.491 309 M N 7.584 127.244 119.600 0.100 0.000 2.167 309 M HA 0.489 4.969 4.480 0.001 0.000 0.333 309 M C -1.584 174.749 176.300 0.055 0.000 1.030 309 M CA -0.304 55.039 55.300 0.073 0.000 0.963 309 M CB 1.383 34.011 32.600 0.048 0.000 1.589 309 M HN 0.286 nan 8.290 nan 0.000 0.431 310 V N 4.572 124.522 119.914 0.061 0.000 2.357 310 V HA 0.616 4.737 4.120 0.001 0.000 0.284 310 V C -0.114 175.977 176.094 -0.006 0.000 1.018 310 V CA -0.355 61.958 62.300 0.022 0.000 0.841 310 V CB 1.284 33.168 31.823 0.102 0.000 0.991 310 V HN 0.952 nan 8.190 nan 0.000 0.437 311 T N 3.119 117.651 114.554 -0.038 0.000 2.883 311 T HA 0.873 5.224 4.350 0.001 0.000 0.296 311 T C -0.559 174.119 174.700 -0.037 0.000 1.117 311 T CA 0.423 62.512 62.100 -0.018 0.000 1.006 311 T CB 1.908 70.770 68.868 -0.009 0.000 1.191 311 T HN 1.226 nan 8.240 nan 0.000 0.508 312 S N 0.448 116.146 115.700 -0.004 0.000 2.625 312 S HA 0.514 4.985 4.470 0.001 0.000 0.268 312 S C -0.081 174.504 174.600 -0.025 0.000 1.075 312 S CA -0.399 57.781 58.200 -0.033 0.000 0.936 312 S CB -0.109 63.052 63.200 -0.065 0.000 1.190 312 S HN 1.251 nan 8.310 nan 0.000 0.474 313 G N 0.708 109.469 108.800 -0.065 0.000 2.539 313 G HA2 0.477 4.438 3.960 0.001 0.000 0.258 313 G HA3 0.477 4.438 3.960 0.001 0.000 0.258 313 G C 0.142 174.934 174.900 -0.180 0.000 1.202 313 G CA 0.239 45.273 45.100 -0.110 0.000 0.851 313 G HN 1.385 nan 8.290 nan 0.000 0.556 314 S N -0.387 115.118 115.700 -0.325 0.000 2.558 314 S HA 0.381 4.852 4.470 0.001 0.000 0.288 314 S C 1.707 176.174 174.600 -0.222 0.000 1.318 314 S CA 1.162 59.084 58.200 -0.464 0.000 1.056 314 S CB 0.050 62.964 63.200 -0.477 0.000 0.853 314 S HN 2.255 nan 8.310 nan 0.000 0.505 315 G N 4.115 112.822 108.800 -0.156 0.000 2.168 315 G HA2 -0.267 3.694 3.960 0.001 0.000 0.263 315 G HA3 -0.267 3.694 3.960 0.001 0.000 0.263 315 G C 0.518 175.349 174.900 -0.114 0.000 0.977 315 G CA 0.684 45.719 45.100 -0.109 0.000 0.659 315 G HN 0.682 nan 8.290 nan 0.000 0.533 316 M N 0.254 119.792 119.600 -0.103 0.000 2.618 316 M HA 0.399 4.879 4.480 0.001 0.000 0.240 316 M C 1.921 178.160 176.300 -0.102 0.000 1.123 316 M CA 1.478 56.716 55.300 -0.102 0.000 1.060 316 M CB 0.076 32.622 32.600 -0.090 0.000 1.535 316 M HN 1.397 nan 8.290 nan 0.000 0.507 317 G N -0.758 107.992 108.800 -0.084 0.000 2.135 317 G HA2 -0.243 3.718 3.960 0.001 0.000 0.183 317 G HA3 -0.243 3.718 3.960 0.001 0.000 0.183 317 G C 0.954 175.868 174.900 0.023 0.000 1.004 317 G CA 0.440 45.506 45.100 -0.057 0.000 0.677 317 G HN 0.392 nan 8.290 nan 0.000 0.512 318 K N 0.661 121.079 120.400 0.029 0.000 1.991 318 K HA -0.023 4.298 4.320 0.001 0.000 0.212 318 K C 2.788 179.460 176.600 0.119 0.000 1.049 318 K CA 2.124 58.452 56.287 0.067 0.000 0.932 318 K CB -0.282 32.254 32.500 0.060 0.000 0.717 318 K HN 0.332 nan 8.250 nan 0.000 0.441 319 S N 0.039 115.789 115.700 0.084 0.000 2.359 319 S HA -0.190 4.281 4.470 0.001 0.000 0.223 319 S C 1.993 176.617 174.600 0.040 0.000 1.039 319 S CA 1.954 60.195 58.200 0.067 0.000 1.042 319 S CB -0.692 62.545 63.200 0.061 0.000 0.915 319 S HN 0.401 nan 8.310 nan 0.000 0.439 320 T N 2.056 116.634 114.554 0.041 0.000 2.597 320 T HA -0.176 4.175 4.350 0.001 0.000 0.267 320 T C 1.409 176.097 174.700 -0.020 0.000 1.053 320 T CA 1.772 63.874 62.100 0.003 0.000 1.165 320 T CB -0.683 68.236 68.868 0.086 0.000 0.863 320 T HN 0.427 nan 8.240 nan 0.000 0.427 321 F N 1.544 121.452 119.950 -0.070 0.000 2.065 321 F HA -0.205 4.323 4.527 0.002 0.000 0.298 321 F C 2.317 178.054 175.800 -0.105 0.000 1.112 321 F CA 1.250 59.204 58.000 -0.076 0.000 1.212 321 F CB -0.574 38.400 39.000 -0.042 0.000 0.975 321 F HN -0.077 nan 8.300 nan 0.000 0.476 322 V N 0.624 120.548 119.914 0.017 0.000 2.295 322 V HA -0.309 3.811 4.120 0.001 0.000 0.246 322 V C 2.474 178.434 176.094 -0.224 0.000 1.049 322 V CA 2.342 64.586 62.300 -0.093 0.000 1.024 322 V CB -0.680 31.203 31.823 0.100 0.000 0.648 322 V HN 0.276 nan 8.190 nan 0.000 0.447 323 R N -0.467 119.929 120.500 -0.173 0.000 2.103 323 R HA -0.233 4.108 4.340 0.001 0.000 0.242 323 R C 2.441 178.523 176.300 -0.363 0.000 1.142 323 R CA 1.940 57.909 56.100 -0.219 0.000 0.960 323 R CB -0.377 29.803 30.300 -0.201 0.000 0.858 323 R HN 0.592 nan 8.270 nan 0.000 0.439 324 Q N -0.300 119.209 119.800 -0.484 0.000 2.084 324 Q HA -0.199 4.142 4.340 0.001 0.000 0.202 324 Q C 2.175 177.851 176.000 -0.542 0.000 0.978 324 Q CA 1.281 56.707 55.803 -0.628 0.000 0.844 324 Q CB 0.077 28.437 28.738 -0.630 0.000 0.898 324 Q HN 0.329 nan 8.270 nan 0.000 0.426 325 Q N -0.172 119.199 119.800 -0.715 0.000 2.084 325 Q HA -0.135 4.206 4.340 0.001 0.000 0.202 325 Q C 2.059 177.430 176.000 -1.048 0.000 0.978 325 Q CA 1.502 56.628 55.803 -1.128 0.000 0.844 325 Q CB -0.521 27.388 28.738 -1.381 0.000 0.898 325 Q HN 0.382 nan 8.270 nan 0.000 0.426 326 A N 0.984 123.517 122.820 -0.478 0.000 1.877 326 A HA -0.169 4.152 4.320 0.001 0.000 0.216 326 A C 2.169 179.834 177.584 0.135 0.000 1.186 326 A CA 1.312 53.349 52.037 0.000 0.000 0.620 326 A CB -0.688 18.359 19.000 0.077 0.000 0.822 326 A HN 0.292 nan 8.150 nan 0.000 0.443 327 L N -0.364 120.838 121.223 -0.035 0.000 1.989 327 L HA -0.208 4.133 4.340 0.001 0.000 0.211 327 L C 2.610 179.557 176.870 0.128 0.000 1.071 327 L CA 2.139 57.017 54.840 0.063 0.000 0.749 327 L CB -0.795 41.212 42.059 -0.085 0.000 0.890 327 L HN 0.391 nan 8.230 nan 0.000 0.431 328 Q N -1.507 118.292 119.800 -0.002 0.000 2.079 328 Q HA -0.213 4.128 4.340 0.001 0.000 0.200 328 Q C 2.187 178.244 176.000 0.095 0.000 0.974 328 Q CA 1.581 57.393 55.803 0.016 0.000 0.840 328 Q CB -0.634 28.055 28.738 -0.082 0.000 0.898 328 Q HN 0.540 nan 8.270 nan 0.000 0.430 329 W N 0.525 121.819 121.300 -0.009 0.000 2.333 329 W HA -0.072 4.588 4.660 0.001 0.000 0.316 329 W C 2.374 178.828 176.519 -0.108 0.000 1.215 329 W CA 1.465 58.771 57.345 -0.066 0.000 1.278 329 W CB -1.411 28.002 29.460 -0.078 0.000 1.154 329 W HN 0.270 nan 8.180 nan 0.000 0.486 330 G N -1.642 107.225 108.800 0.111 0.000 2.448 330 G HA2 -0.134 3.826 3.960 0.001 0.000 0.218 330 G HA3 -0.134 3.826 3.960 0.001 0.000 0.218 330 G C 1.579 176.341 174.900 -0.229 0.000 1.135 330 G CA 1.489 46.423 45.100 -0.277 0.000 0.784 330 G HN 0.230 nan 8.290 nan 0.000 0.543 331 T N 0.339 114.879 114.554 -0.023 0.000 2.866 331 T HA 0.305 4.655 4.350 0.001 0.000 0.250 331 T C 2.690 177.396 174.700 0.010 0.000 1.033 331 T CA 1.255 63.356 62.100 0.001 0.000 1.145 331 T CB -0.066 68.847 68.868 0.074 0.000 0.866 331 T HN 0.274 nan 8.240 nan 0.000 0.434 332 A N 0.329 123.173 122.820 0.041 0.000 1.942 332 A HA 0.295 4.616 4.320 0.001 0.000 0.209 332 A C 1.870 179.471 177.584 0.028 0.000 1.214 332 A CA 0.627 52.684 52.037 0.034 0.000 0.686 332 A CB -0.348 18.679 19.000 0.045 0.000 0.871 332 A HN 0.362 nan 8.150 nan 0.000 0.460 333 M N -0.199 119.434 119.600 0.055 0.000 2.659 333 M HA 0.205 4.686 4.480 0.001 0.000 0.243 333 M C 1.210 177.497 176.300 -0.023 0.000 1.111 333 M CA 0.699 56.018 55.300 0.031 0.000 1.070 333 M CB -0.232 32.415 32.600 0.080 0.000 1.525 333 M HN 0.630 nan 8.290 nan 0.000 0.517 334 G N 0.949 109.727 108.800 -0.037 0.000 2.305 334 G HA2 -0.245 3.716 3.960 0.001 0.000 0.287 334 G HA3 -0.245 3.716 3.960 0.001 0.000 0.287 334 G C 0.038 174.880 174.900 -0.097 0.000 1.036 334 G CA 0.123 45.179 45.100 -0.072 0.000 0.887 334 G HN 0.349 nan 8.290 nan 0.000 0.505 335 K N -0.301 120.034 120.400 -0.109 0.000 2.166 335 K HA 0.460 4.781 4.320 0.001 0.000 0.245 335 K C 0.372 176.869 176.600 -0.171 0.000 0.967 335 K CA -0.746 55.464 56.287 -0.128 0.000 0.863 335 K CB 1.505 33.925 32.500 -0.133 0.000 1.107 335 K HN 0.206 nan 8.250 nan 0.000 0.436 336 K N 1.340 121.660 120.400 -0.134 0.000 2.227 336 K HA 0.324 4.644 4.320 0.001 0.000 0.280 336 K C -0.664 175.901 176.600 -0.059 0.000 1.041 336 K CA -0.546 55.671 56.287 -0.118 0.000 0.905 336 K CB 1.269 33.760 32.500 -0.015 0.000 1.068 336 K HN 0.185 nan 8.250 nan 0.000 0.470 337 V N 2.357 122.227 119.914 -0.073 0.000 2.409 337 V HA 0.376 4.497 4.120 0.001 0.000 0.291 337 V C 0.351 176.570 176.094 0.208 0.000 1.020 337 V CA -0.909 61.454 62.300 0.104 0.000 0.848 337 V CB 1.664 33.618 31.823 0.217 0.000 0.990 337 V HN 0.919 nan 8.190 nan 0.000 0.430 338 G N 4.298 113.209 108.800 0.186 0.000 2.371 338 G HA2 0.694 4.654 3.960 0.001 0.000 0.326 338 G HA3 0.694 4.654 3.960 0.001 0.000 0.326 338 G C -1.265 173.728 174.900 0.155 0.000 1.127 338 G CA -0.476 44.730 45.100 0.176 0.000 0.885 338 G HN 0.526 nan 8.290 nan 0.000 0.477 339 L N 1.519 122.818 121.223 0.127 0.000 2.372 339 L HA 0.624 4.965 4.340 0.001 0.000 0.274 339 L C 0.293 177.244 176.870 0.134 0.000 0.988 339 L CA -0.503 54.408 54.840 0.120 0.000 0.833 339 L CB 2.173 44.295 42.059 0.105 0.000 1.236 339 L HN 0.643 nan 8.230 nan 0.000 0.410 340 A N 5.555 128.439 122.820 0.106 0.000 2.256 340 A HA 0.841 5.161 4.320 0.001 0.000 0.317 340 A C -0.422 177.197 177.584 0.060 0.000 1.318 340 A CA -0.568 51.530 52.037 0.102 0.000 0.894 340 A CB 0.505 19.390 19.000 -0.192 0.000 1.165 340 A HN 0.526 nan 8.150 nan 0.000 0.525 341 M N 4.408 124.130 119.600 0.203 0.000 2.129 341 M HA 0.292 4.773 4.480 0.001 0.000 0.348 341 M C 0.046 176.448 176.300 0.169 0.000 1.116 341 M CA -0.572 54.807 55.300 0.131 0.000 1.022 341 M CB 0.874 33.550 32.600 0.127 0.000 1.599 341 M HN 0.456 nan 8.290 nan 0.000 0.449 342 L N 1.052 122.280 121.223 0.008 0.000 2.202 342 L HA -0.015 4.326 4.340 0.001 0.000 0.205 342 L C 2.280 179.117 176.870 -0.054 0.000 1.083 342 L CA 1.155 55.992 54.840 -0.004 0.000 0.790 342 L CB -0.965 41.007 42.059 -0.146 0.000 0.942 342 L HN 0.838 nan 8.230 nan 0.000 0.452 343 E N 0.379 120.487 120.200 -0.152 0.000 2.038 343 E HA -0.036 4.315 4.350 0.001 0.000 0.190 343 E C 0.747 177.352 176.600 0.008 0.000 0.967 343 E CA 0.331 56.672 56.400 -0.099 0.000 0.816 343 E CB 0.117 29.719 29.700 -0.163 0.000 0.784 343 E HN 0.674 nan 8.360 nan 0.000 0.456 344 E N 0.491 120.713 120.200 0.036 0.000 2.280 344 E HA 0.470 4.821 4.350 0.001 0.000 0.261 344 E C 0.148 176.786 176.600 0.062 0.000 1.088 344 E CA -0.202 56.232 56.400 0.057 0.000 0.915 344 E CB 1.251 30.993 29.700 0.070 0.000 1.141 344 E HN 0.323 nan 8.360 nan 0.000 0.433 345 S N -0.028 115.707 115.700 0.057 0.000 2.669 345 S HA 0.122 4.593 4.470 0.001 0.000 0.270 345 S C 1.052 175.692 174.600 0.067 0.000 1.225 345 S CA -0.808 57.426 58.200 0.057 0.000 0.991 345 S CB 1.414 64.640 63.200 0.043 0.000 0.987 345 S HN 0.412 nan 8.310 nan 0.000 0.552 346 V N 1.688 121.642 119.914 0.067 0.000 2.295 346 V HA -0.158 3.963 4.120 0.001 0.000 0.246 346 V C 2.542 178.670 176.094 0.057 0.000 1.049 346 V CA 2.411 64.748 62.300 0.061 0.000 1.024 346 V CB -1.314 30.545 31.823 0.061 0.000 0.648 346 V HN 0.933 nan 8.190 nan 0.000 0.447 347 E N 0.080 120.319 120.200 0.065 0.000 2.049 347 E HA -0.278 4.073 4.350 0.001 0.000 0.198 347 E C 2.108 178.766 176.600 0.096 0.000 1.007 347 E CA 1.917 58.370 56.400 0.088 0.000 0.809 347 E CB -0.309 29.435 29.700 0.072 0.000 0.749 347 E HN 0.669 nan 8.360 nan 0.000 0.450 348 E N 0.050 120.296 120.200 0.076 0.000 2.049 348 E HA -0.205 4.146 4.350 0.001 0.000 0.198 348 E C 2.212 178.859 176.600 0.078 0.000 1.007 348 E CA 1.772 58.217 56.400 0.075 0.000 0.809 348 E CB -0.241 29.497 29.700 0.064 0.000 0.749 348 E HN 0.249 nan 8.360 nan 0.000 0.450 349 T N 0.901 115.497 114.554 0.069 0.000 2.684 349 T HA -0.191 4.159 4.350 0.001 0.000 0.267 349 T C 2.008 176.752 174.700 0.074 0.000 1.036 349 T CA 1.339 63.473 62.100 0.056 0.000 1.148 349 T CB -0.323 68.574 68.868 0.048 0.000 0.863 349 T HN 0.280 nan 8.240 nan 0.000 0.436 350 A N 1.286 124.168 122.820 0.103 0.000 1.940 350 A HA -0.169 4.152 4.320 0.001 0.000 0.219 350 A C 2.219 179.958 177.584 0.257 0.000 1.176 350 A CA 1.956 54.118 52.037 0.208 0.000 0.631 350 A CB -0.641 18.459 19.000 0.165 0.000 0.814 350 A HN 0.624 nan 8.150 nan 0.000 0.446 351 E N -0.595 119.729 120.200 0.206 0.000 2.110 351 E HA -0.247 4.104 4.350 0.001 0.000 0.193 351 E C 1.612 178.297 176.600 0.142 0.000 0.988 351 E CA 1.245 57.769 56.400 0.207 0.000 0.804 351 E CB -0.121 29.674 29.700 0.157 0.000 0.745 351 E HN 0.557 nan 8.360 nan 0.000 0.458 352 D N 0.324 120.776 120.400 0.087 0.000 2.097 352 D HA -0.123 4.517 4.640 0.001 0.000 0.197 352 D C 2.193 178.477 176.300 -0.028 0.000 0.984 352 D CA 0.818 54.836 54.000 0.029 0.000 0.826 352 D CB -0.152 40.653 40.800 0.008 0.000 0.973 352 D HN 0.215 nan 8.370 nan 0.000 0.460 353 L N 0.288 121.481 121.223 -0.050 0.000 2.017 353 L HA -0.154 4.187 4.340 0.001 0.000 0.208 353 L C 2.756 179.547 176.870 -0.132 0.000 1.073 353 L CA 0.764 55.505 54.840 -0.164 0.000 0.745 353 L CB -0.352 41.558 42.059 -0.249 0.000 0.894 353 L HN 0.079 nan 8.230 nan 0.000 0.432 354 I N -0.253 120.293 120.570 -0.040 0.000 2.163 354 I HA -0.257 3.914 4.170 0.001 0.000 0.243 354 I C 2.616 178.725 176.117 -0.013 0.000 1.085 354 I CA 1.589 62.888 61.300 -0.003 0.000 1.347 354 I CB -0.877 37.249 38.000 0.210 0.000 1.044 354 I HN 0.310 nan 8.210 nan 0.000 0.408 355 G N 0.792 109.623 108.800 0.052 0.000 2.433 355 G HA2 -0.241 3.720 3.960 0.001 0.000 0.216 355 G HA3 -0.241 3.720 3.960 0.001 0.000 0.216 355 G C 1.579 176.484 174.900 0.007 0.000 1.186 355 G CA 0.435 45.560 45.100 0.042 0.000 0.779 355 G HN 0.150 nan 8.290 nan 0.000 0.543 356 L N 0.349 121.569 121.223 -0.005 0.000 1.990 356 L HA -0.144 4.197 4.340 0.001 0.000 0.213 356 L C 2.472 179.513 176.870 0.285 0.000 1.072 356 L CA 2.275 57.124 54.840 0.014 0.000 0.755 356 L CB -1.194 40.719 42.059 -0.242 0.000 0.889 356 L HN 0.476 nan 8.230 nan 0.000 0.432 357 H N -1.045 118.003 119.070 -0.037 0.000 2.422 357 H HA -0.136 4.421 4.556 0.002 0.000 0.298 357 H C 0.881 176.087 175.328 -0.203 0.000 1.098 357 H CA 1.587 57.585 56.048 -0.083 0.000 1.315 357 H CB 0.313 29.928 29.762 -0.245 0.000 1.382 357 H HN 0.447 nan 8.280 nan 0.000 0.523 358 N N 0.067 118.557 118.700 -0.350 0.000 2.251 358 N HA 0.099 4.840 4.740 0.001 0.000 0.217 358 N C -0.306 175.035 175.510 -0.283 0.000 1.124 358 N CA -0.158 52.524 53.050 -0.613 0.000 0.843 358 N CB 0.426 38.103 38.487 -1.350 0.000 1.024 358 N HN 0.154 nan 8.380 nan 0.000 0.501 359 R N -0.301 120.162 120.500 -0.062 0.000 3.502 359 R HA -0.151 4.190 4.340 0.001 0.000 0.266 359 R C -0.991 175.330 176.300 0.034 0.000 1.077 359 R CA 0.642 56.762 56.100 0.034 0.000 0.718 359 R CB -2.044 28.189 30.300 -0.112 0.000 1.120 359 R HN 0.164 nan 8.270 nan 0.000 0.457 360 V N -3.779 116.162 119.914 0.045 0.000 3.078 360 V HA 0.555 4.675 4.120 0.001 0.000 0.311 360 V C 0.050 176.202 176.094 0.096 0.000 1.138 360 V CA -1.273 61.077 62.300 0.082 0.000 1.007 360 V CB 2.376 34.281 31.823 0.137 0.000 1.045 360 V HN 0.103 nan 8.190 nan 0.000 0.432 361 R N 2.031 122.591 120.500 0.100 0.000 2.522 361 R HA 0.500 4.840 4.340 0.001 0.000 0.290 361 R C 0.819 177.186 176.300 0.112 0.000 1.216 361 R CA -0.462 55.697 56.100 0.099 0.000 1.250 361 R CB 0.903 31.258 30.300 0.092 0.000 1.143 361 R HN 0.765 nan 8.270 nan 0.000 0.553 362 L N 1.052 122.355 121.223 0.134 0.000 2.043 362 L HA -0.266 4.075 4.340 0.001 0.000 0.212 362 L C 2.446 179.378 176.870 0.102 0.000 1.075 362 L CA 1.697 56.623 54.840 0.143 0.000 0.752 362 L CB -0.278 41.889 42.059 0.180 0.000 0.891 362 L HN 0.514 nan 8.230 nan 0.000 0.432 363 R N -0.453 120.102 120.500 0.092 0.000 2.241 363 R HA -0.142 4.199 4.340 0.001 0.000 0.224 363 R C 2.027 178.366 176.300 0.064 0.000 1.101 363 R CA 0.890 57.033 56.100 0.072 0.000 0.995 363 R CB 0.169 30.511 30.300 0.069 0.000 0.870 363 R HN 0.418 nan 8.270 nan 0.000 0.463 364 Q N -1.309 118.533 119.800 0.070 0.000 2.384 364 Q HA 0.130 4.471 4.340 0.001 0.000 0.207 364 Q C 0.034 176.067 176.000 0.056 0.000 0.904 364 Q CA 0.287 56.127 55.803 0.062 0.000 0.933 364 Q CB 1.220 30.000 28.738 0.071 0.000 1.077 364 Q HN -0.043 nan 8.270 nan 0.000 0.522 365 S N 1.376 117.112 115.700 0.060 0.000 2.667 365 S HA 0.195 4.666 4.470 0.001 0.000 0.304 365 S C 0.129 174.756 174.600 0.044 0.000 1.135 365 S CA -0.484 57.748 58.200 0.053 0.000 1.125 365 S CB 0.659 63.899 63.200 0.066 0.000 0.996 365 S HN -0.037 nan 8.310 nan 0.000 0.474 366 D N 2.195 122.614 120.400 0.032 0.000 2.218 366 D HA -0.070 4.571 4.640 0.001 0.000 0.204 366 D C 1.847 178.156 176.300 0.016 0.000 0.976 366 D CA 0.981 54.994 54.000 0.021 0.000 0.853 366 D CB 0.214 41.023 40.800 0.015 0.000 0.939 366 D HN 0.517 nan 8.370 nan 0.000 0.481 367 S N -0.212 115.501 115.700 0.021 0.000 2.338 367 S HA -0.117 4.354 4.470 0.001 0.000 0.218 367 S C 1.899 176.510 174.600 0.019 0.000 1.032 367 S CA 0.483 58.693 58.200 0.017 0.000 0.999 367 S CB -0.322 62.890 63.200 0.021 0.000 0.905 367 S HN 0.132 nan 8.310 nan 0.000 0.439 368 L N 2.104 123.350 121.223 0.038 0.000 2.013 368 L HA -0.093 4.248 4.340 0.001 0.000 0.212 368 L C 2.291 179.184 176.870 0.039 0.000 1.073 368 L CA 1.909 56.780 54.840 0.052 0.000 0.753 368 L CB -0.628 41.489 42.059 0.096 0.000 0.890 368 L HN 0.236 nan 8.230 nan 0.000 0.432 369 K N -0.983 119.441 120.400 0.039 0.000 2.032 369 K HA -0.246 4.075 4.320 0.001 0.000 0.209 369 K C 2.309 178.890 176.600 -0.030 0.000 1.048 369 K CA 2.029 58.324 56.287 0.014 0.000 0.927 369 K CB -0.333 32.172 32.500 0.007 0.000 0.712 369 K HN 0.461 nan 8.250 nan 0.000 0.441 370 R N 1.752 122.238 120.500 -0.024 0.000 2.062 370 R HA -0.135 4.206 4.340 0.001 0.000 0.229 370 R C 1.930 178.207 176.300 -0.039 0.000 1.128 370 R CA 1.873 57.952 56.100 -0.036 0.000 0.960 370 R CB -1.190 29.097 30.300 -0.022 0.000 0.855 370 R HN 0.516 nan 8.270 nan 0.000 0.432 371 E N 0.150 120.332 120.200 -0.029 0.000 2.051 371 E HA -0.150 4.201 4.350 0.001 0.000 0.192 371 E C 2.050 178.608 176.600 -0.070 0.000 0.991 371 E CA 1.448 57.826 56.400 -0.038 0.000 0.799 371 E CB -0.197 29.489 29.700 -0.022 0.000 0.748 371 E HN 0.559 nan 8.360 nan 0.000 0.449 372 I N 0.765 121.283 120.570 -0.088 0.000 2.454 372 I HA -0.233 3.938 4.170 0.001 0.000 0.254 372 I C 2.037 178.101 176.117 -0.088 0.000 1.156 372 I CA 0.930 62.134 61.300 -0.160 0.000 1.433 372 I CB -0.002 37.891 38.000 -0.179 0.000 1.082 372 I HN 0.275 nan 8.210 nan 0.000 0.432 373 I N 1.173 121.703 120.570 -0.066 0.000 2.233 373 I HA -0.265 3.905 4.170 0.001 0.000 0.243 373 I C 2.561 178.659 176.117 -0.031 0.000 1.093 373 I CA 1.499 62.767 61.300 -0.053 0.000 1.380 373 I CB -0.409 37.514 38.000 -0.129 0.000 1.067 373 I HN 0.328 nan 8.210 nan 0.000 0.413 374 E N 0.905 121.079 120.200 -0.044 0.000 2.216 374 E HA -0.230 4.121 4.350 0.001 0.000 0.192 374 E C 1.650 178.227 176.600 -0.038 0.000 0.988 374 E CA 1.212 57.591 56.400 -0.034 0.000 0.834 374 E CB -0.586 29.094 29.700 -0.032 0.000 0.772 374 E HN 0.534 nan 8.360 nan 0.000 0.479 375 N N 0.293 118.958 118.700 -0.058 0.000 2.223 375 N HA -0.103 4.638 4.740 0.001 0.000 0.185 375 N C 1.150 176.614 175.510 -0.077 0.000 1.016 375 N CA 1.315 54.319 53.050 -0.075 0.000 0.863 375 N CB 0.007 38.421 38.487 -0.120 0.000 0.983 375 N HN 0.393 nan 8.380 nan 0.000 0.429 376 G N 0.267 109.026 108.800 -0.069 0.000 2.175 376 G HA2 -0.284 3.677 3.960 0.001 0.000 0.244 376 G HA3 -0.284 3.677 3.960 0.001 0.000 0.244 376 G C 0.884 175.715 174.900 -0.115 0.000 0.982 376 G CA 0.479 45.549 45.100 -0.049 0.000 0.641 376 G HN 0.316 nan 8.290 nan 0.000 0.527 377 K N -0.788 119.461 120.400 -0.252 0.000 2.211 377 K HA 0.172 4.493 4.320 0.001 0.000 0.203 377 K C 2.003 178.232 176.600 -0.617 0.000 1.050 377 K CA 1.231 57.166 56.287 -0.586 0.000 0.945 377 K CB -0.214 31.736 32.500 -0.915 0.000 0.732 377 K HN 0.392 nan 8.250 nan 0.000 0.451 378 F N 2.608 122.332 119.950 -0.377 0.000 2.026 378 F HA -0.281 4.247 4.527 0.001 0.000 0.296 378 F C 1.769 177.634 175.800 0.107 0.000 1.133 378 F CA 1.754 59.702 58.000 -0.086 0.000 1.188 378 F CB -0.383 38.604 39.000 -0.022 0.000 0.968 378 F HN 0.026 nan 8.300 nan 0.000 0.476 379 D N 0.004 120.343 120.400 -0.102 0.000 2.133 379 D HA -0.269 4.372 4.640 0.001 0.000 0.195 379 D C 2.227 178.517 176.300 -0.017 0.000 0.997 379 D CA 1.706 55.628 54.000 -0.131 0.000 0.840 379 D CB -0.564 40.242 40.800 0.011 0.000 0.947 379 D HN 0.538 nan 8.370 nan 0.000 0.452 380 Q N -0.655 119.145 119.800 0.001 0.000 2.124 380 Q HA -0.168 4.173 4.340 0.001 0.000 0.202 380 Q C 2.008 178.163 176.000 0.258 0.000 0.977 380 Q CA 1.125 56.986 55.803 0.096 0.000 0.850 380 Q CB -0.033 28.740 28.738 0.059 0.000 0.901 380 Q HN 0.278 nan 8.270 nan 0.000 0.429 381 W N -0.166 121.111 121.300 -0.039 0.000 2.409 381 W HA -0.099 4.562 4.660 0.001 0.000 0.299 381 W C 2.023 178.478 176.519 -0.106 0.000 1.203 381 W CA 0.347 57.663 57.345 -0.050 0.000 1.298 381 W CB -1.254 28.197 29.460 -0.014 0.000 1.127 381 W HN 0.221 nan 8.180 nan 0.000 0.528 382 F N 1.769 121.650 119.950 -0.115 0.000 2.095 382 F HA -0.281 4.247 4.527 0.001 0.000 0.298 382 F C 2.033 177.834 175.800 0.001 0.000 1.104 382 F CA 2.328 60.248 58.000 -0.133 0.000 1.232 382 F CB -0.288 38.481 39.000 -0.385 0.000 0.987 382 F HN -0.255 nan 8.300 nan 0.000 0.475 383 D N -0.032 120.520 120.400 0.254 0.000 2.123 383 D HA -0.165 4.476 4.640 0.001 0.000 0.200 383 D C 1.936 178.255 176.300 0.032 0.000 0.976 383 D CA 1.215 55.318 54.000 0.172 0.000 0.831 383 D CB -0.490 40.423 40.800 0.189 0.000 0.974 383 D HN 0.299 nan 8.370 nan 0.000 0.469 384 E N -0.156 120.071 120.200 0.046 0.000 2.510 384 E HA -0.095 4.256 4.350 0.001 0.000 0.202 384 E C 1.400 177.972 176.600 -0.048 0.000 1.072 384 E CA 0.235 56.655 56.400 0.034 0.000 0.883 384 E CB 0.071 29.825 29.700 0.090 0.000 0.818 384 E HN 0.170 nan 8.360 nan 0.000 0.548 385 L N -2.164 118.917 121.223 -0.237 0.000 2.638 385 L HA 0.255 4.596 4.340 0.001 0.000 0.195 385 L C 0.756 177.320 176.870 -0.510 0.000 1.065 385 L CA 0.782 55.308 54.840 -0.523 0.000 0.859 385 L CB -0.043 41.452 42.059 -0.939 0.000 1.269 385 L HN -0.009 nan 8.230 nan 0.000 0.484 386 F N -0.076 119.686 119.950 -0.314 0.000 2.695 386 F HA 0.411 4.938 4.527 0.001 0.000 0.303 386 F C 2.185 177.866 175.800 -0.199 0.000 1.091 386 F CA 0.227 58.027 58.000 -0.334 0.000 1.300 386 F CB -0.956 37.593 39.000 -0.752 0.000 1.071 386 F HN 0.107 nan 8.300 nan 0.000 0.578 387 G N 0.580 109.387 108.800 0.012 0.000 2.442 387 G HA2 -0.246 3.715 3.960 0.001 0.000 0.219 387 G HA3 -0.246 3.715 3.960 0.001 0.000 0.219 387 G C 0.720 175.657 174.900 0.061 0.000 1.141 387 G CA 0.587 45.735 45.100 0.081 0.000 0.763 387 G HN 0.354 nan 8.290 nan 0.000 0.554 388 N N -0.005 118.707 118.700 0.020 0.000 2.364 388 N HA 0.346 5.087 4.740 0.001 0.000 0.264 388 N C -0.581 174.922 175.510 -0.012 0.000 1.263 388 N CA -0.219 52.829 53.050 -0.002 0.000 0.959 388 N CB 0.390 38.852 38.487 -0.041 0.000 1.204 388 N HN -0.106 nan 8.380 nan 0.000 0.550 389 D N -2.020 118.365 120.400 -0.025 0.000 2.706 389 D HA 0.062 4.703 4.640 0.001 0.000 0.236 389 D C 1.110 177.325 176.300 -0.142 0.000 1.231 389 D CA 0.108 54.093 54.000 -0.025 0.000 0.828 389 D CB -0.086 40.759 40.800 0.075 0.000 1.015 389 D HN 0.691 nan 8.370 nan 0.000 0.484 390 T N -1.228 113.178 114.554 -0.247 0.000 2.939 390 T HA 0.131 4.482 4.350 0.001 0.000 0.254 390 T C 0.379 174.701 174.700 -0.630 0.000 1.041 390 T CA 0.367 62.211 62.100 -0.426 0.000 1.142 390 T CB -0.178 68.379 68.868 -0.520 0.000 0.874 390 T HN 0.265 nan 8.240 nan 0.000 0.452 391 F N 2.033 121.798 119.950 -0.308 0.000 2.420 391 F HA 0.486 5.014 4.527 0.001 0.000 0.342 391 F C 0.220 175.685 175.800 -0.558 0.000 1.113 391 F CA -1.099 56.747 58.000 -0.256 0.000 1.059 391 F CB 1.263 40.274 39.000 0.017 0.000 1.128 391 F HN 0.178 nan 8.300 nan 0.000 0.475 392 H N 5.502 124.642 119.070 0.116 0.000 2.887 392 H HA 0.344 4.901 4.556 0.001 0.000 0.300 392 H C -0.764 174.427 175.328 -0.228 0.000 1.038 392 H CA -0.455 55.517 56.048 -0.126 0.000 1.352 392 H CB 1.263 30.909 29.762 -0.193 0.000 1.473 392 H HN 0.427 nan 8.280 nan 0.000 0.503 393 L N 3.740 124.872 121.223 -0.151 0.000 2.276 393 L HA 0.289 4.630 4.340 0.001 0.000 0.286 393 L C -0.759 176.095 176.870 -0.026 0.000 1.061 393 L CA -0.592 54.205 54.840 -0.072 0.000 0.807 393 L CB 0.561 42.587 42.059 -0.054 0.000 1.177 393 L HN 0.375 nan 8.230 nan 0.000 0.429 394 Y N 1.802 122.227 120.300 0.207 0.000 2.373 394 Y HA 0.341 4.892 4.550 0.001 0.000 0.336 394 Y C -0.030 176.075 175.900 0.342 0.000 0.979 394 Y CA -1.879 56.368 58.100 0.245 0.000 1.080 394 Y CB 1.754 40.444 38.460 0.383 0.000 1.190 394 Y HN 0.639 nan 8.280 nan 0.000 0.446 395 D N -1.182 119.388 120.400 0.285 0.000 2.723 395 D HA 0.431 5.072 4.640 0.001 0.000 0.247 395 D C -0.482 175.657 176.300 -0.269 0.000 1.134 395 D CA -1.106 52.995 54.000 0.168 0.000 1.099 395 D CB 0.952 41.818 40.800 0.111 0.000 1.287 395 D HN 0.231 nan 8.370 nan 0.000 0.634 396 S N -1.447 114.160 115.700 -0.155 0.000 3.766 396 S HA -0.165 4.306 4.470 0.001 0.000 0.416 396 S C -0.558 173.723 174.600 -0.532 0.000 0.902 396 S CA 0.149 58.177 58.200 -0.287 0.000 1.283 396 S CB -1.670 61.350 63.200 -0.300 0.000 0.891 396 S HN 0.430 nan 8.310 nan 0.000 0.556 397 F N -0.769 119.163 119.950 -0.030 0.000 2.772 397 F HA 0.440 4.968 4.527 0.001 0.000 0.316 397 F C 1.693 177.471 175.800 -0.038 0.000 1.114 397 F CA 0.022 58.000 58.000 -0.036 0.000 1.191 397 F CB -0.254 38.730 39.000 -0.027 0.000 1.065 397 F HN 0.435 nan 8.300 nan 0.000 0.534 398 A N 0.019 122.891 122.820 0.086 0.000 2.054 398 A HA -0.243 4.078 4.320 0.001 0.000 0.223 398 A C 1.384 178.989 177.584 0.036 0.000 1.169 398 A CA 1.325 53.388 52.037 0.043 0.000 0.655 398 A CB -0.653 18.352 19.000 0.009 0.000 0.812 398 A HN 0.473 nan 8.150 nan 0.000 0.462 399 E N -0.110 120.112 120.200 0.037 0.000 2.392 399 E HA 0.350 4.700 4.350 0.001 0.000 0.264 399 E C 0.393 177.017 176.600 0.039 0.000 1.024 399 E CA 0.164 56.580 56.400 0.027 0.000 0.903 399 E CB 0.706 30.415 29.700 0.016 0.000 0.963 399 E HN 0.209 nan 8.360 nan 0.000 0.432 400 A N 4.853 127.688 122.820 0.024 0.000 2.412 400 A HA 0.034 4.355 4.320 0.001 0.000 0.253 400 A C 0.435 178.030 177.584 0.019 0.000 1.334 400 A CA -0.094 51.956 52.037 0.022 0.000 0.929 400 A CB -0.170 18.840 19.000 0.017 0.000 0.983 400 A HN 0.652 nan 8.150 nan 0.000 0.508 401 E N -0.239 119.976 120.200 0.024 0.000 2.174 401 E HA 0.263 4.614 4.350 0.001 0.000 0.282 401 E C 0.346 176.955 176.600 0.015 0.000 0.992 401 E CA -0.235 56.174 56.400 0.016 0.000 0.803 401 E CB 0.946 30.654 29.700 0.013 0.000 1.090 401 E HN 0.329 nan 8.360 nan 0.000 0.396 402 T N 3.757 118.311 114.554 0.001 0.000 2.668 402 T HA -0.137 4.214 4.350 0.001 0.000 0.262 402 T C 0.917 175.603 174.700 -0.023 0.000 1.045 402 T CA 1.094 63.186 62.100 -0.014 0.000 1.152 402 T CB -0.082 68.778 68.868 -0.013 0.000 0.864 402 T HN 0.481 nan 8.240 nan 0.000 0.419 403 D N 0.707 121.097 120.400 -0.016 0.000 2.133 403 D HA -0.096 4.545 4.640 0.001 0.000 0.195 403 D C 2.352 178.644 176.300 -0.014 0.000 0.997 403 D CA 1.040 55.028 54.000 -0.021 0.000 0.840 403 D CB -0.262 40.531 40.800 -0.012 0.000 0.947 403 D HN 0.108 nan 8.370 nan 0.000 0.452 404 R N 0.138 120.642 120.500 0.006 0.000 2.096 404 R HA -0.095 4.246 4.340 0.001 0.000 0.235 404 R C 2.131 178.474 176.300 0.073 0.000 1.127 404 R CA 0.531 56.647 56.100 0.027 0.000 0.968 404 R CB -0.547 29.775 30.300 0.037 0.000 0.861 404 R HN 0.173 nan 8.270 nan 0.000 0.440 405 L N -0.473 120.782 121.223 0.054 0.000 2.044 405 L HA -0.055 4.286 4.340 0.001 0.000 0.205 405 L C 1.671 178.478 176.870 -0.106 0.000 1.075 405 L CA 1.684 56.526 54.840 0.002 0.000 0.747 405 L CB -0.593 41.418 42.059 -0.079 0.000 0.903 405 L HN 0.174 nan 8.230 nan 0.000 0.435 406 L N 0.065 121.206 121.223 -0.137 0.000 2.131 406 L HA -0.141 4.200 4.340 0.001 0.000 0.210 406 L C 2.681 179.425 176.870 -0.209 0.000 1.092 406 L CA 1.862 56.552 54.840 -0.249 0.000 0.759 406 L CB -1.749 40.199 42.059 -0.186 0.000 0.903 406 L HN 0.482 nan 8.230 nan 0.000 0.435 407 A N -0.654 122.117 122.820 -0.082 0.000 1.930 407 A HA -0.176 4.145 4.320 0.001 0.000 0.217 407 A C 2.293 179.897 177.584 0.033 0.000 1.175 407 A CA 1.166 53.189 52.037 -0.023 0.000 0.627 407 A CB -0.206 18.790 19.000 -0.007 0.000 0.815 407 A HN 0.288 nan 8.150 nan 0.000 0.443 408 K N -0.227 120.210 120.400 0.061 0.000 2.062 408 K HA 0.046 4.367 4.320 0.001 0.000 0.205 408 K C 1.951 178.661 176.600 0.184 0.000 1.051 408 K CA 0.850 57.238 56.287 0.168 0.000 0.941 408 K CB -0.474 32.239 32.500 0.354 0.000 0.719 408 K HN 0.487 nan 8.250 nan 0.000 0.440 409 L N 0.742 121.953 121.223 -0.020 0.000 2.017 409 L HA -0.174 4.167 4.340 0.001 0.000 0.208 409 L C 2.633 179.490 176.870 -0.023 0.000 1.073 409 L CA 1.360 56.133 54.840 -0.112 0.000 0.745 409 L CB -0.778 40.954 42.059 -0.546 0.000 0.894 409 L HN 0.146 nan 8.230 nan 0.000 0.432 410 A N -0.929 121.791 122.820 -0.166 0.000 1.978 410 A HA -0.291 4.030 4.320 0.001 0.000 0.220 410 A C 2.145 179.834 177.584 0.174 0.000 1.170 410 A CA 1.631 53.726 52.037 0.097 0.000 0.636 410 A CB -0.808 18.212 19.000 0.032 0.000 0.810 410 A HN 0.534 nan 8.150 nan 0.000 0.448 411 Y N -0.495 119.844 120.300 0.065 0.000 2.286 411 Y HA -0.012 4.539 4.550 0.001 0.000 0.293 411 Y C 2.226 178.183 175.900 0.094 0.000 1.124 411 Y CA 1.686 59.831 58.100 0.076 0.000 1.178 411 Y CB -0.203 38.299 38.460 0.069 0.000 1.010 411 Y HN 0.252 nan 8.280 nan 0.000 0.536 412 M N -0.674 119.058 119.600 0.219 0.000 2.213 412 M HA -0.189 4.292 4.480 0.001 0.000 0.263 412 M C 2.239 178.525 176.300 -0.023 0.000 1.062 412 M CA 1.271 56.641 55.300 0.116 0.000 1.105 412 M CB -0.152 32.581 32.600 0.223 0.000 1.385 412 M HN 0.096 nan 8.290 nan 0.000 0.417 413 R N -0.265 120.270 120.500 0.057 0.000 2.052 413 R HA 0.030 4.371 4.340 0.001 0.000 0.226 413 R C 2.192 178.451 176.300 -0.068 0.000 1.145 413 R CA 1.490 57.608 56.100 0.030 0.000 0.952 413 R CB -0.564 29.829 30.300 0.154 0.000 0.847 413 R HN 0.224 nan 8.270 nan 0.000 0.431 414 S N -0.444 115.210 115.700 -0.077 0.000 2.335 414 S HA -0.027 4.444 4.470 0.001 0.000 0.217 414 S C 1.868 176.321 174.600 -0.245 0.000 1.032 414 S CA 1.272 59.400 58.200 -0.120 0.000 0.985 414 S CB -0.545 62.616 63.200 -0.065 0.000 0.896 414 S HN 0.591 nan 8.310 nan 0.000 0.445 415 G N 1.515 110.015 108.800 -0.500 0.000 2.434 415 G HA2 -0.090 3.871 3.960 0.001 0.000 0.214 415 G HA3 -0.090 3.871 3.960 0.001 0.000 0.214 415 G C 1.166 175.780 174.900 -0.477 0.000 1.202 415 G CA 0.556 45.235 45.100 -0.702 0.000 0.788 415 G HN 0.435 nan 8.290 nan 0.000 0.539 416 L N 0.859 121.782 121.223 -0.500 0.000 2.591 416 L HA 0.263 4.604 4.340 0.001 0.000 0.228 416 L C 1.953 178.664 176.870 -0.266 0.000 1.133 416 L CA 0.306 54.897 54.840 -0.415 0.000 0.880 416 L CB -0.211 41.459 42.059 -0.648 0.000 1.033 416 L HN 0.372 nan 8.230 nan 0.000 0.450 417 G N 0.111 108.795 108.800 -0.193 0.000 2.283 417 G HA2 -0.296 3.665 3.960 0.001 0.000 0.280 417 G HA3 -0.296 3.665 3.960 0.001 0.000 0.280 417 G C 0.297 175.149 174.900 -0.080 0.000 1.029 417 G CA 0.040 45.071 45.100 -0.116 0.000 0.840 417 G HN 0.368 nan 8.290 nan 0.000 0.505 418 C N 0.554 119.812 119.300 -0.070 0.000 2.634 418 C HA 0.183 4.644 4.460 0.001 0.000 0.418 418 C C 1.774 176.734 174.990 -0.049 0.000 1.373 418 C CA 0.058 59.067 59.018 -0.015 0.000 1.756 418 C CB 0.325 28.082 27.740 0.028 0.000 2.589 418 C HN 0.583 nan 8.230 nan 0.000 0.602 419 D N 1.022 121.379 120.400 -0.071 0.000 2.213 419 D HA 0.023 4.664 4.640 0.001 0.000 0.205 419 D C 0.266 176.475 176.300 -0.152 0.000 0.961 419 D CA 1.291 55.214 54.000 -0.128 0.000 0.853 419 D CB 0.396 41.101 40.800 -0.159 0.000 0.967 419 D HN 0.369 nan 8.370 nan 0.000 0.496 420 V N 1.606 121.462 119.914 -0.098 0.000 2.638 420 V HA 0.383 4.504 4.120 0.001 0.000 0.306 420 V C -0.284 175.834 176.094 0.041 0.000 1.052 420 V CA -0.665 61.587 62.300 -0.080 0.000 0.885 420 V CB 2.863 34.626 31.823 -0.101 0.000 0.999 420 V HN -0.100 nan 8.190 nan 0.000 0.424 421 I N 5.284 125.893 120.570 0.064 0.000 2.418 421 I HA 0.505 4.676 4.170 0.001 0.000 0.287 421 I C -0.866 175.330 176.117 0.133 0.000 1.008 421 I CA -0.434 60.939 61.300 0.123 0.000 1.104 421 I CB 2.050 40.153 38.000 0.171 0.000 1.264 421 I HN 0.459 nan 8.210 nan 0.000 0.438 422 I N 6.922 127.574 120.570 0.137 0.000 2.330 422 I HA 0.231 4.402 4.170 0.001 0.000 0.289 422 I C -0.606 175.560 176.117 0.081 0.000 1.001 422 I CA -0.671 60.707 61.300 0.130 0.000 1.193 422 I CB 1.642 39.730 38.000 0.148 0.000 1.345 422 I HN 0.324 nan 8.210 nan 0.000 0.461 423 L N 7.414 128.674 121.223 0.061 0.000 2.255 423 L HA 0.459 4.800 4.340 0.001 0.000 0.289 423 L C -0.791 176.091 176.870 0.020 0.000 1.046 423 L CA 0.303 55.144 54.840 0.002 0.000 0.816 423 L CB 0.661 42.715 42.059 -0.009 0.000 1.197 423 L HN 0.434 nan 8.230 nan 0.000 0.427 424 D N 5.045 125.450 120.400 0.008 0.000 2.473 424 D HA 0.366 5.007 4.640 0.001 0.000 0.253 424 D C -0.939 175.331 176.300 -0.050 0.000 1.233 424 D CA -0.025 54.003 54.000 0.047 0.000 0.908 424 D CB 0.684 41.527 40.800 0.072 0.000 1.170 424 D HN 0.776 nan 8.370 nan 0.000 0.558 425 H N 1.468 120.508 119.070 -0.049 0.000 2.947 425 H HA 0.649 5.206 4.556 0.001 0.000 0.290 425 H C -1.052 174.220 175.328 -0.094 0.000 1.430 425 H CA -0.996 54.988 56.048 -0.108 0.000 1.189 425 H CB 1.347 30.972 29.762 -0.229 0.000 1.875 425 H HN 0.207 nan 8.280 nan 0.000 0.568 426 I N 0.747 121.457 120.570 0.234 0.000 2.686 426 I HA 0.265 4.436 4.170 0.001 0.000 0.295 426 I C -0.588 175.615 176.117 0.144 0.000 1.114 426 I CA -0.550 60.848 61.300 0.164 0.000 1.038 426 I CB 2.384 40.418 38.000 0.058 0.000 1.238 426 I HN 0.580 nan 8.210 nan 0.000 0.420 427 S N 4.729 120.520 115.700 0.151 0.000 2.568 427 S HA 0.691 5.162 4.470 0.001 0.000 0.302 427 S C -0.243 174.406 174.600 0.082 0.000 1.082 427 S CA -0.568 57.707 58.200 0.125 0.000 1.009 427 S CB 1.073 64.375 63.200 0.170 0.000 1.069 427 S HN 0.368 nan 8.310 nan 0.000 0.500 440 K N -0.056 120.352 120.400 0.013 0.000 2.335 440 K HA 0.256 4.577 4.320 0.001 0.000 0.195 440 K C 2.167 178.774 176.600 0.013 0.000 1.058 440 K CA 1.112 57.407 56.287 0.013 0.000 0.988 440 K CB 0.291 32.797 32.500 0.011 0.000 0.880 440 K HN 0.509 nan 8.250 nan 0.000 0.513 441 M N 1.957 121.565 119.600 0.013 0.000 2.088 441 M HA -0.201 4.280 4.480 0.001 0.000 0.256 441 M C 2.060 178.368 176.300 0.013 0.000 1.071 441 M CA 2.355 57.663 55.300 0.012 0.000 1.097 441 M CB -0.268 32.340 32.600 0.014 0.000 1.315 441 M HN 0.425 nan 8.290 nan 0.000 0.406 442 I N -3.062 117.518 120.570 0.017 0.000 2.277 442 I HA -0.149 4.022 4.170 0.001 0.000 0.243 442 I C 1.894 178.023 176.117 0.019 0.000 1.094 442 I CA 1.554 62.865 61.300 0.020 0.000 1.393 442 I CB -1.059 36.955 38.000 0.024 0.000 1.078 442 I HN 0.182 nan 8.210 nan 0.000 0.417 443 D N 1.645 122.056 120.400 0.018 0.000 2.092 443 D HA -0.269 4.372 4.640 0.001 0.000 0.193 443 D C 2.089 178.401 176.300 0.019 0.000 0.994 443 D CA 1.839 55.850 54.000 0.019 0.000 0.828 443 D CB -0.318 40.491 40.800 0.016 0.000 0.963 443 D HN 0.443 nan 8.370 nan 0.000 0.450 444 N N -0.575 118.135 118.700 0.016 0.000 2.142 444 N HA -0.149 4.592 4.740 0.001 0.000 0.186 444 N C 2.030 177.550 175.510 0.016 0.000 1.023 444 N CA 0.520 53.579 53.050 0.015 0.000 0.852 444 N CB -0.072 38.422 38.487 0.012 0.000 0.998 444 N HN 0.129 nan 8.380 nan 0.000 0.424 445 L N 1.291 122.522 121.223 0.013 0.000 1.994 445 L HA -0.095 4.246 4.340 0.001 0.000 0.208 445 L C 2.374 179.258 176.870 0.022 0.000 1.071 445 L CA 1.438 56.283 54.840 0.009 0.000 0.745 445 L CB -0.591 41.470 42.059 0.003 0.000 0.892 445 L HN 0.184 nan 8.230 nan 0.000 0.431 446 M N -0.428 119.188 119.600 0.026 0.000 2.149 446 M HA -0.193 4.288 4.480 0.001 0.000 0.261 446 M C 2.299 178.625 176.300 0.043 0.000 1.064 446 M CA 2.380 57.701 55.300 0.036 0.000 1.102 446 M CB -1.956 30.663 32.600 0.032 0.000 1.369 446 M HN 0.600 nan 8.290 nan 0.000 0.408 447 T N -1.294 113.282 114.554 0.036 0.000 2.904 447 T HA -0.133 4.218 4.350 0.001 0.000 0.267 447 T C 2.117 176.847 174.700 0.049 0.000 1.059 447 T CA 1.358 63.481 62.100 0.039 0.000 1.137 447 T CB -0.156 68.730 68.868 0.030 0.000 0.879 447 T HN 0.284 nan 8.240 nan 0.000 0.467 448 K N 0.027 120.454 120.400 0.045 0.000 2.116 448 K HA 0.249 4.570 4.320 0.001 0.000 0.203 448 K C 2.169 178.828 176.600 0.099 0.000 1.052 448 K CA 0.354 56.673 56.287 0.053 0.000 0.952 448 K CB -0.130 32.382 32.500 0.020 0.000 0.729 448 K HN 0.338 nan 8.250 nan 0.000 0.446 449 L N 0.847 122.128 121.223 0.097 0.000 1.994 449 L HA -0.225 4.116 4.340 0.001 0.000 0.208 449 L C 2.445 179.428 176.870 0.188 0.000 1.071 449 L CA 1.286 56.227 54.840 0.167 0.000 0.745 449 L CB -0.403 41.723 42.059 0.111 0.000 0.892 449 L HN 0.092 nan 8.230 nan 0.000 0.431 450 K N 0.625 121.090 120.400 0.109 0.000 2.097 450 K HA -0.124 4.197 4.320 0.001 0.000 0.206 450 K C 1.847 178.489 176.600 0.070 0.000 1.049 450 K CA 1.618 57.949 56.287 0.074 0.000 0.933 450 K CB -0.739 31.794 32.500 0.054 0.000 0.717 450 K HN 0.248 nan 8.250 nan 0.000 0.442 451 G N -0.289 108.567 108.800 0.093 0.000 2.408 451 G HA2 -0.230 3.731 3.960 0.001 0.000 0.217 451 G HA3 -0.230 3.731 3.960 0.001 0.000 0.217 451 G C 1.445 176.419 174.900 0.124 0.000 1.150 451 G CA 0.718 45.870 45.100 0.088 0.000 0.776 451 G HN 0.417 nan 8.290 nan 0.000 0.542 452 F N 2.476 122.428 119.950 0.004 0.000 2.146 452 F HA 0.194 4.722 4.527 0.001 0.000 0.298 452 F C 2.628 178.425 175.800 -0.004 0.000 1.096 452 F CA 1.137 59.138 58.000 0.001 0.000 1.275 452 F CB -0.434 38.568 39.000 0.003 0.000 1.008 452 F HN 0.206 nan 8.300 nan 0.000 0.480 453 A N 0.549 123.211 122.820 -0.262 0.000 1.898 453 A HA -0.182 4.139 4.320 0.001 0.000 0.216 453 A C 2.352 179.806 177.584 -0.216 0.000 1.181 453 A CA 1.763 53.585 52.037 -0.359 0.000 0.620 453 A CB -0.879 18.025 19.000 -0.161 0.000 0.819 453 A HN 0.484 nan 8.150 nan 0.000 0.442 454 K N 0.285 120.622 120.400 -0.104 0.000 2.057 454 K HA -0.151 4.170 4.320 0.001 0.000 0.207 454 K C 2.315 178.873 176.600 -0.070 0.000 1.049 454 K CA 1.885 58.133 56.287 -0.065 0.000 0.931 454 K CB -0.200 32.289 32.500 -0.019 0.000 0.714 454 K HN 0.591 nan 8.250 nan 0.000 0.440 455 S N -0.367 115.297 115.700 -0.061 0.000 2.387 455 S HA -0.120 4.351 4.470 0.001 0.000 0.226 455 S C 2.094 176.649 174.600 -0.076 0.000 1.026 455 S CA 1.477 59.652 58.200 -0.042 0.000 0.972 455 S CB -0.601 62.602 63.200 0.005 0.000 0.814 455 S HN 0.547 nan 8.310 nan 0.000 0.477 456 T N -2.525 111.938 114.554 -0.151 0.000 2.894 456 T HA 0.442 4.792 4.350 0.001 0.000 0.258 456 T C 1.822 176.415 174.700 -0.178 0.000 1.043 456 T CA 1.113 63.108 62.100 -0.174 0.000 1.141 456 T CB -0.767 67.926 68.868 -0.292 0.000 0.873 456 T HN 1.359 nan 8.240 nan 0.000 0.449 457 G N 0.572 109.244 108.800 -0.214 0.000 2.163 457 G HA2 -0.176 3.784 3.960 0.001 0.000 0.213 457 G HA3 -0.176 3.784 3.960 0.001 0.000 0.213 457 G C 0.157 174.928 174.900 -0.214 0.000 0.991 457 G CA 0.014 45.007 45.100 -0.179 0.000 0.653 457 G HN 0.856 nan 8.290 nan 0.000 0.518 458 V N 0.613 120.356 119.914 -0.285 0.000 3.051 458 V HA 0.544 4.665 4.120 0.001 0.000 0.306 458 V C 0.924 176.874 176.094 -0.241 0.000 1.083 458 V CA -0.058 62.081 62.300 -0.268 0.000 1.104 458 V CB 1.645 33.267 31.823 -0.335 0.000 1.027 458 V HN 0.497 nan 8.190 nan 0.000 0.483 459 V N 6.788 126.575 119.914 -0.212 0.000 2.385 459 V HA 0.313 4.434 4.120 0.001 0.000 0.269 459 V C -0.086 175.947 176.094 -0.101 0.000 1.043 459 V CA -0.320 61.868 62.300 -0.186 0.000 0.906 459 V CB 1.002 32.652 31.823 -0.288 0.000 0.995 459 V HN 0.662 nan 8.190 nan 0.000 0.467 460 L N 7.387 128.582 121.223 -0.047 0.000 2.280 460 L HA 0.607 4.948 4.340 0.001 0.000 0.287 460 L C -0.369 176.552 176.870 0.086 0.000 1.023 460 L CA 0.183 55.047 54.840 0.040 0.000 0.819 460 L CB 1.550 43.648 42.059 0.066 0.000 1.212 460 L HN 0.423 nan 8.230 nan 0.000 0.420 461 V N 5.989 125.980 119.914 0.128 0.000 2.394 461 V HA 0.542 4.663 4.120 0.001 0.000 0.282 461 V C -0.268 175.909 176.094 0.138 0.000 1.031 461 V CA -0.598 61.806 62.300 0.173 0.000 0.881 461 V CB 1.668 33.649 31.823 0.263 0.000 0.982 461 V HN 0.522 nan 8.190 nan 0.000 0.451 462 V N 6.204 126.188 119.914 0.117 0.000 2.604 462 V HA 0.522 4.643 4.120 0.001 0.000 0.305 462 V C -0.276 175.862 176.094 0.072 0.000 1.043 462 V CA -0.573 61.777 62.300 0.083 0.000 0.888 462 V CB 2.038 33.900 31.823 0.066 0.000 0.995 462 V HN 0.682 nan 8.190 nan 0.000 0.429 463 I N 4.138 124.740 120.570 0.053 0.000 2.321 463 I HA 0.419 4.590 4.170 0.001 0.000 0.291 463 I C -0.137 175.947 176.117 -0.055 0.000 0.998 463 I CA 0.023 61.330 61.300 0.011 0.000 1.227 463 I CB 1.166 39.173 38.000 0.012 0.000 1.368 463 I HN 0.687 nan 8.210 nan 0.000 0.466 464 C N 6.960 126.219 119.300 -0.067 0.000 2.456 464 C HA 0.521 4.982 4.460 0.001 0.000 0.325 464 C C -0.190 174.756 174.990 -0.072 0.000 1.217 464 C CA -0.524 58.451 59.018 -0.072 0.000 1.687 464 C CB 0.664 28.403 27.740 -0.000 0.000 2.270 464 C HN 0.633 nan 8.230 nan 0.000 0.499 465 H N 4.421 123.447 119.070 -0.074 0.000 2.620 465 H HA 0.439 4.996 4.556 0.001 0.000 0.313 465 H C -0.374 174.919 175.328 -0.058 0.000 1.075 465 H CA 0.033 56.016 56.048 -0.108 0.000 1.397 465 H CB 0.958 30.617 29.762 -0.171 0.000 1.446 465 H HN 0.611 nan 8.280 nan 0.000 0.493 466 L N 4.212 125.481 121.223 0.077 0.000 2.277 466 L HA 0.327 4.668 4.340 0.001 0.000 0.284 466 L C 0.520 177.380 176.870 -0.016 0.000 1.028 466 L CA -0.285 54.567 54.840 0.020 0.000 0.835 466 L CB 0.778 42.839 42.059 0.005 0.000 1.215 466 L HN 0.400 nan 8.230 nan 0.000 0.425 486 L N 0.530 121.752 121.223 -0.002 0.000 2.275 486 L HA 0.524 4.864 4.340 0.001 0.000 0.215 486 L C 3.080 179.951 176.870 0.001 0.000 1.119 486 L CA 2.991 57.832 54.840 0.001 0.000 0.790 486 L CB -2.480 39.579 42.059 0.000 0.000 0.919 486 L HN 1.032 nan 8.230 nan 0.000 0.443 487 R N 0.674 121.173 120.500 -0.002 0.000 2.316 487 R HA 0.198 4.539 4.340 0.001 0.000 0.232 487 R C 1.453 177.755 176.300 0.003 0.000 1.137 487 R CA 1.356 57.455 56.100 -0.002 0.000 1.012 487 R CB -1.751 28.544 30.300 -0.008 0.000 0.859 487 R HN 1.116 nan 8.270 nan 0.000 0.474 491 A N 0.621 123.453 122.820 0.019 0.000 1.927 491 A HA 0.046 4.367 4.320 0.001 0.000 0.220 491 A C 2.493 180.092 177.584 0.025 0.000 1.185 491 A CA 2.058 54.109 52.037 0.023 0.000 0.639 491 A CB -0.737 18.277 19.000 0.023 0.000 0.820 491 A HN 0.537 nan 8.150 nan 0.000 0.451 492 L N -0.859 120.379 121.223 0.024 0.000 2.021 492 L HA -0.277 4.064 4.340 0.001 0.000 0.215 492 L C 3.095 179.980 176.870 0.025 0.000 1.074 492 L CA 2.157 57.012 54.840 0.025 0.000 0.760 492 L CB -0.463 41.610 42.059 0.023 0.000 0.889 492 L HN 0.592 nan 8.230 nan 0.000 0.433 493 R N -0.634 119.878 120.500 0.021 0.000 2.100 493 R HA -0.067 4.273 4.340 0.001 0.000 0.220 493 R C 1.998 178.312 176.300 0.024 0.000 1.091 493 R CA 1.370 57.483 56.100 0.020 0.000 0.986 493 R CB -0.616 29.693 30.300 0.015 0.000 0.888 493 R HN 0.565 nan 8.270 nan 0.000 0.444 494 Q N -0.168 119.645 119.800 0.023 0.000 1.990 494 Q HA -0.065 4.276 4.340 0.001 0.000 0.200 494 Q C 2.147 178.164 176.000 0.029 0.000 0.980 494 Q CA 2.186 58.004 55.803 0.024 0.000 0.832 494 Q CB -0.195 28.556 28.738 0.022 0.000 0.897 494 Q HN 0.460 nan 8.270 nan 0.000 0.427 495 L N 0.458 121.699 121.223 0.031 0.000 2.109 495 L HA -0.005 4.336 4.340 0.001 0.000 0.207 495 L C 1.193 178.088 176.870 0.041 0.000 1.086 495 L CA 0.674 55.536 54.840 0.036 0.000 0.760 495 L CB -0.391 41.691 42.059 0.037 0.000 0.910 495 L HN -0.073 nan 8.230 nan 0.000 0.437 496 S N 0.189 115.913 115.700 0.042 0.000 2.546 496 S HA -0.063 4.408 4.470 0.001 0.000 0.290 496 S C 0.746 175.377 174.600 0.051 0.000 1.290 496 S CA -0.154 58.075 58.200 0.048 0.000 1.069 496 S CB 0.672 63.899 63.200 0.045 0.000 0.846 496 S HN 0.259 nan 8.310 nan 0.000 0.495 497 D N 1.387 121.822 120.400 0.059 0.000 2.162 497 D HA 0.046 4.687 4.640 0.001 0.000 0.205 497 D C 0.249 176.596 176.300 0.079 0.000 0.964 497 D CA 1.017 55.058 54.000 0.069 0.000 0.847 497 D CB 0.299 41.139 40.800 0.067 0.000 0.988 497 D HN 0.396 nan 8.370 nan 0.000 0.480 498 T N 0.182 114.785 114.554 0.082 0.000 2.881 498 T HA 0.561 4.912 4.350 0.001 0.000 0.290 498 T C -0.655 174.082 174.700 0.061 0.000 1.000 498 T CA -0.550 61.599 62.100 0.081 0.000 0.978 498 T CB 1.646 70.586 68.868 0.119 0.000 0.997 498 T HN -0.102 nan 8.240 nan 0.000 0.443 499 I N 4.033 124.620 120.570 0.029 0.000 2.418 499 I HA 0.503 4.674 4.170 0.001 0.000 0.287 499 I C -0.642 175.452 176.117 -0.038 0.000 1.008 499 I CA -0.770 60.534 61.300 0.006 0.000 1.104 499 I CB 1.627 39.630 38.000 0.004 0.000 1.264 499 I HN 0.436 nan 8.210 nan 0.000 0.438 500 I N 5.234 125.765 120.570 -0.066 0.000 2.441 500 I HA 0.693 4.864 4.170 0.001 0.000 0.295 500 I C 0.007 176.024 176.117 -0.167 0.000 0.994 500 I CA -0.434 60.776 61.300 -0.151 0.000 1.144 500 I CB 2.015 39.879 38.000 -0.227 0.000 1.314 500 I HN 0.624 nan 8.210 nan 0.000 0.445 501 A N 7.171 129.878 122.820 -0.187 0.000 2.386 501 A HA 0.850 5.171 4.320 0.001 0.000 0.311 501 A C -1.048 176.405 177.584 -0.218 0.000 1.068 501 A CA -0.543 51.392 52.037 -0.169 0.000 0.743 501 A CB 1.228 20.160 19.000 -0.113 0.000 1.258 501 A HN 0.641 nan 8.150 nan 0.000 0.429 502 L N 1.562 122.661 121.223 -0.208 0.000 2.325 502 L HA 0.590 4.931 4.340 0.001 0.000 0.278 502 L C -0.136 176.649 176.870 -0.141 0.000 1.023 502 L CA -0.417 54.297 54.840 -0.210 0.000 0.811 502 L CB 1.728 43.652 42.059 -0.225 0.000 1.249 502 L HN 0.767 nan 8.230 nan 0.000 0.431 503 E N 2.546 122.669 120.200 -0.128 0.000 2.288 503 E HA 0.647 4.998 4.350 0.001 0.000 0.268 503 E C -1.162 175.399 176.600 -0.065 0.000 0.885 503 E CA -1.007 55.340 56.400 -0.088 0.000 0.767 503 E CB 3.374 33.026 29.700 -0.080 0.000 1.220 503 E HN 0.375 nan 8.360 nan 0.000 0.427 504 R N 1.705 122.173 120.500 -0.052 0.000 2.533 504 R HA 0.222 4.563 4.340 0.001 0.000 0.288 504 R C -0.076 176.203 176.300 -0.034 0.000 1.039 504 R CA -0.160 55.916 56.100 -0.040 0.000 0.909 504 R CB 0.636 30.904 30.300 -0.055 0.000 1.195 504 R HN 0.825 nan 8.270 nan 0.000 0.438 505 N N 0.889 119.573 118.700 -0.027 0.000 2.634 505 N HA -0.353 4.388 4.740 0.001 0.000 0.239 505 N C -0.613 174.883 175.510 -0.022 0.000 1.164 505 N CA 1.861 54.894 53.050 -0.027 0.000 0.915 505 N CB -0.143 38.325 38.487 -0.031 0.000 1.189 505 N HN 0.637 nan 8.380 nan 0.000 0.594 514 V N 5.456 125.423 119.914 0.089 0.000 2.495 514 V HA 0.715 4.836 4.120 0.001 0.000 0.298 514 V C -1.167 174.924 176.094 -0.004 0.000 1.031 514 V CA -0.666 61.651 62.300 0.028 0.000 0.871 514 V CB 1.885 33.712 31.823 0.007 0.000 0.988 514 V HN 0.764 nan 8.190 nan 0.000 0.432 515 L N 7.957 129.112 121.223 -0.113 0.000 2.265 515 L HA 0.616 4.957 4.340 0.001 0.000 0.288 515 L C -0.538 176.135 176.870 -0.329 0.000 1.058 515 L CA 0.279 54.887 54.840 -0.387 0.000 0.809 515 L CB 1.460 43.323 42.059 -0.327 0.000 1.179 515 L HN 0.494 nan 8.230 nan 0.000 0.429 516 V N 6.491 126.185 119.914 -0.367 0.000 2.348 516 V HA 0.473 4.594 4.120 0.001 0.000 0.270 516 V C 0.308 176.246 176.094 -0.260 0.000 1.037 516 V CA -0.474 61.648 62.300 -0.296 0.000 0.872 516 V CB 0.712 32.383 31.823 -0.252 0.000 1.002 516 V HN 0.817 nan 8.190 nan 0.000 0.464 517 R N 5.048 125.416 120.500 -0.221 0.000 2.445 517 R HA 0.537 4.878 4.340 0.001 0.000 0.308 517 R C -0.885 175.334 176.300 -0.136 0.000 0.961 517 R CA -0.794 55.210 56.100 -0.160 0.000 0.862 517 R CB 1.188 31.409 30.300 -0.132 0.000 1.144 517 R HN 0.531 nan 8.270 nan 0.000 0.447 518 I N 7.597 128.108 120.570 -0.099 0.000 2.276 518 I HA 0.036 4.207 4.170 0.001 0.000 0.290 518 I C 1.195 177.284 176.117 -0.045 0.000 1.109 518 I CA 0.063 61.318 61.300 -0.075 0.000 1.229 518 I CB 0.822 38.792 38.000 -0.050 0.000 1.452 518 I HN 0.819 nan 8.210 nan 0.000 0.497 519 L N 4.375 125.570 121.223 -0.046 0.000 2.191 519 L HA -0.119 4.222 4.340 0.001 0.000 0.212 519 L C 0.811 177.676 176.870 -0.008 0.000 1.103 519 L CA 1.197 56.020 54.840 -0.028 0.000 0.769 519 L CB -0.215 41.826 42.059 -0.029 0.000 0.908 519 L HN 0.552 nan 8.230 nan 0.000 0.438 520 K N -1.087 119.313 120.400 0.000 0.000 2.600 520 K HA 0.280 4.601 4.320 0.001 0.000 0.262 520 K C -1.847 174.777 176.600 0.039 0.000 0.935 520 K CA -0.645 55.654 56.287 0.020 0.000 0.866 520 K CB 1.557 34.069 32.500 0.020 0.000 1.354 520 K HN -0.174 nan 8.250 nan 0.000 0.419 521 C N 4.246 123.581 119.300 0.058 0.000 3.027 521 C HA 0.697 5.158 4.460 0.001 0.000 0.350 521 C C 1.325 176.382 174.990 0.113 0.000 1.042 521 C CA 0.291 59.366 59.018 0.095 0.000 1.350 521 C CB -0.074 27.730 27.740 0.107 0.000 1.809 521 C HN 1.123 nan 8.230 nan 0.000 0.513 522 R N 2.509 123.078 120.500 0.115 0.000 2.122 522 R HA -0.194 4.147 4.340 0.001 0.000 0.236 522 R C 1.695 178.075 176.300 0.133 0.000 1.129 522 R CA 2.576 58.740 56.100 0.107 0.000 0.925 522 R CB -1.588 28.780 30.300 0.112 0.000 0.850 522 R HN 0.953 nan 8.270 nan 0.000 0.431 523 F N 0.876 120.843 119.950 0.029 0.000 2.063 523 F HA -0.250 4.277 4.527 0.001 0.000 0.298 523 F C 2.637 178.455 175.800 0.029 0.000 1.109 523 F CA 2.983 61.000 58.000 0.028 0.000 1.212 523 F CB -0.460 38.559 39.000 0.032 0.000 0.973 523 F HN 0.302 nan 8.300 nan 0.000 0.480 524 T N -1.386 113.327 114.554 0.264 0.000 3.010 524 T HA 0.207 4.558 4.350 0.001 0.000 0.252 524 T C 1.535 176.265 174.700 0.050 0.000 1.047 524 T CA 1.223 63.407 62.100 0.140 0.000 1.140 524 T CB -0.539 68.477 68.868 0.246 0.000 0.885 524 T HN 0.651 nan 8.240 nan 0.000 0.464 525 G N 1.492 110.330 108.800 0.064 0.000 2.284 525 G HA2 -0.249 3.712 3.960 0.001 0.000 0.261 525 G HA3 -0.249 3.712 3.960 0.001 0.000 0.261 525 G C 0.109 175.029 174.900 0.035 0.000 0.997 525 G CA 0.463 45.584 45.100 0.035 0.000 0.621 525 G HN 0.594 nan 8.290 nan 0.000 0.534 526 D N 1.434 121.863 120.400 0.047 0.000 2.363 526 D HA 0.492 5.133 4.640 0.001 0.000 0.263 526 D C 0.678 176.998 176.300 0.033 0.000 1.258 526 D CA 1.145 55.169 54.000 0.040 0.000 0.907 526 D CB 0.572 41.405 40.800 0.054 0.000 1.107 526 D HN 0.191 nan 8.370 nan 0.000 0.495 527 T N 1.342 115.908 114.554 0.019 0.000 2.919 527 T HA 0.782 5.133 4.350 0.001 0.000 0.282 527 T C -0.009 174.691 174.700 -0.001 0.000 1.020 527 T CA 0.507 62.612 62.100 0.008 0.000 0.994 527 T CB 0.944 69.816 68.868 0.006 0.000 1.180 527 T HN 0.667 nan 8.240 nan 0.000 0.566 528 G N -0.844 107.948 108.800 -0.013 0.000 2.422 528 G HA2 0.310 4.270 3.960 0.001 0.000 0.607 528 G HA3 0.310 4.270 3.960 0.001 0.000 0.607 528 G C -0.456 174.420 174.900 -0.040 0.000 1.270 528 G CA -0.311 44.778 45.100 -0.018 0.000 0.992 528 G HN 1.417 nan 8.290 nan 0.000 0.499 529 I N -0.265 120.279 120.570 -0.043 0.000 2.325 529 I HA 0.852 5.023 4.170 0.001 0.000 0.291 529 I C 1.570 177.646 176.117 -0.067 0.000 1.019 529 I CA 0.370 61.617 61.300 -0.089 0.000 1.302 529 I CB 0.255 38.187 38.000 -0.114 0.000 1.401 529 I HN 2.313 nan 8.210 nan 0.000 0.485 530 A N 3.965 126.733 122.820 -0.086 0.000 2.016 530 A HA 0.599 4.920 4.320 0.001 0.000 0.217 530 A C 1.498 179.074 177.584 -0.013 0.000 1.162 530 A CA 1.289 53.302 52.037 -0.040 0.000 0.662 530 A CB -0.313 18.657 19.000 -0.049 0.000 0.812 530 A HN 2.650 nan 8.150 nan 0.000 0.450 531 G N -3.048 105.706 108.800 -0.076 0.000 2.333 531 G HA2 0.412 4.373 3.960 0.001 0.000 0.288 531 G HA3 0.412 4.373 3.960 0.001 0.000 0.288 531 G C -1.582 173.245 174.900 -0.122 0.000 1.286 531 G CA -0.701 44.424 45.100 0.042 0.000 0.865 531 G HN 0.154 nan 8.290 nan 0.000 0.506 532 Y N -0.619 119.737 120.300 0.094 0.000 2.536 532 Y HA 0.853 5.404 4.550 0.002 0.000 0.347 532 Y C 0.652 176.605 175.900 0.089 0.000 1.000 532 Y CA -0.760 57.397 58.100 0.097 0.000 1.051 532 Y CB 2.421 40.980 38.460 0.164 0.000 1.259 532 Y HN 0.533 nan 8.280 nan 0.000 0.468 533 M N 1.280 121.016 119.600 0.227 0.000 2.572 533 M HA 0.386 4.866 4.480 0.001 0.000 0.299 533 M C -1.419 174.987 176.300 0.175 0.000 1.205 533 M CA -0.766 54.646 55.300 0.186 0.000 0.876 533 M CB 2.908 35.611 32.600 0.171 0.000 1.728 533 M HN 0.654 nan 8.290 nan 0.000 0.458 534 E N 1.184 121.480 120.200 0.160 0.000 2.165 534 E HA 0.274 4.625 4.350 0.001 0.000 0.266 534 E C -1.908 174.797 176.600 0.175 0.000 0.889 534 E CA -0.510 55.977 56.400 0.145 0.000 0.756 534 E CB 1.410 31.169 29.700 0.098 0.000 1.131 534 E HN 0.553 nan 8.360 nan 0.000 0.411 535 Y N 4.247 124.588 120.300 0.069 0.000 2.402 535 Y HA 0.113 4.664 4.550 0.002 0.000 0.333 535 Y C -0.153 175.790 175.900 0.071 0.000 1.076 535 Y CA 0.160 58.304 58.100 0.074 0.000 1.299 535 Y CB 0.559 39.049 38.460 0.050 0.000 1.197 535 Y HN 0.560 nan 8.280 nan 0.000 0.517 536 N N 5.684 124.118 118.700 -0.445 0.000 2.469 536 N HA 0.067 4.808 4.740 0.001 0.000 0.239 536 N C 0.664 175.927 175.510 -0.412 0.000 1.053 536 N CA -0.445 52.437 53.050 -0.280 0.000 0.937 536 N CB 0.494 38.881 38.487 -0.167 0.000 1.163 536 N HN 0.738 nan 8.380 nan 0.000 0.509 537 K N 1.987 122.323 120.400 -0.107 0.000 2.442 537 K HA -0.121 4.199 4.320 0.001 0.000 0.199 537 K C 0.463 177.072 176.600 0.014 0.000 1.044 537 K CA 1.045 57.366 56.287 0.057 0.000 0.941 537 K CB 0.238 32.837 32.500 0.165 0.000 0.759 537 K HN 0.506 nan 8.250 nan 0.000 0.472 538 E N 0.821 121.005 120.200 -0.027 0.000 2.216 538 E HA -0.048 4.303 4.350 0.001 0.000 0.192 538 E C 1.983 178.585 176.600 0.003 0.000 0.973 538 E CA 1.637 58.039 56.400 0.002 0.000 0.851 538 E CB 0.382 30.085 29.700 0.003 0.000 0.804 538 E HN 0.629 nan 8.360 nan 0.000 0.477 539 T N -3.400 111.139 114.554 -0.026 0.000 3.034 539 T HA 0.272 4.623 4.350 0.001 0.000 0.248 539 T C 1.609 176.347 174.700 0.064 0.000 1.040 539 T CA 0.880 63.007 62.100 0.046 0.000 1.107 539 T CB 0.553 69.454 68.868 0.055 0.000 0.932 539 T HN 0.200 nan 8.240 nan 0.000 0.474 540 G N 0.372 109.082 108.800 -0.149 0.000 2.157 540 G HA2 -0.205 3.756 3.960 0.001 0.000 0.248 540 G HA3 -0.205 3.756 3.960 0.001 0.000 0.248 540 G C -0.218 174.512 174.900 -0.284 0.000 0.979 540 G CA -0.187 44.765 45.100 -0.246 0.000 0.650 540 G HN 0.551 nan 8.290 nan 0.000 0.529 541 W N 0.118 121.220 121.300 -0.330 0.000 2.376 541 W HA 0.715 5.377 4.660 0.002 0.000 0.322 541 W C 0.707 177.116 176.519 -0.183 0.000 1.160 541 W CA -0.780 56.455 57.345 -0.182 0.000 1.218 541 W CB 0.787 30.164 29.460 -0.139 0.000 1.205 541 W HN 0.049 nan 8.180 nan 0.000 0.559 542 L N 3.845 125.194 121.223 0.210 0.000 2.281 542 L HA 0.249 4.589 4.340 0.001 0.000 0.285 542 L C 0.180 177.196 176.870 0.243 0.000 1.074 542 L CA -0.222 54.762 54.840 0.240 0.000 0.817 542 L CB 0.415 42.645 42.059 0.285 0.000 1.168 542 L HN 0.396 nan 8.230 nan 0.000 0.434 543 E N 5.256 125.560 120.200 0.173 0.000 2.212 543 E HA 0.405 4.755 4.350 0.001 0.000 0.270 543 E C -2.417 174.262 176.600 0.132 0.000 0.956 543 E CA -2.139 54.342 56.400 0.134 0.000 0.825 543 E CB 1.239 30.983 29.700 0.072 0.000 1.167 543 E HN 0.313 nan 8.360 nan 0.000 0.400 544 P HA -0.039 nan 4.420 nan 0.000 0.271 544 P C -0.608 176.759 177.300 0.112 0.000 1.216 544 P CA 0.083 63.256 63.100 0.121 0.000 0.776 544 P CB 1.194 32.952 31.700 0.098 0.000 0.881 545 S N 1.348 117.133 115.700 0.142 0.000 2.718 545 S HA 0.428 4.899 4.470 0.001 0.000 0.300 545 S C 0.582 175.251 174.600 0.115 0.000 1.117 545 S CA -0.562 57.715 58.200 0.129 0.000 1.002 545 S CB 0.571 63.872 63.200 0.169 0.000 1.092 545 S HN 0.330 nan 8.310 nan 0.000 0.542 546 S N 1.603 117.357 115.700 0.089 0.000 2.588 546 S HA 0.215 4.685 4.470 0.001 0.000 0.245 546 S C -0.198 174.441 174.600 0.066 0.000 1.021 546 S CA -0.454 57.785 58.200 0.064 0.000 1.006 546 S CB -0.431 62.794 63.200 0.043 0.000 0.830 546 S HN 0.652 nan 8.310 nan 0.000 0.468 547 Y N 0.000 120.228 120.300 -0.120 0.000 2.660 547 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 547 Y CA 0.000 57.940 58.100 -0.267 0.000 1.940 547 Y CB 0.000 38.079 38.460 -0.635 0.000 1.050 547 Y HN 0.000 nan 8.280 nan 0.000 0.758