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 3lvu_1_D DATA FIRST_RESID 311 DATA SEQUENCE SNAGXTGFVI NTRRAPFDDW RLREALLLAF NFEFINDTVT GGVXPRITSY DATA SEQUENCE FSGTDLAYRP GTASGREAEL LAPFAADLPP GTLEGYALPQ GDGTARNRTN DATA SEQUENCE LRRAAQFLEQ AGFRIEQGQL LGPDGAPLAL RFLLRQGDSD XQTVLEIYTR DATA SEQUENCE ALERLGIAAQ IEKVDNAQYT ARVAELDFDL TPFRRDLSLS PGNEQRLYWG DATA SEQUENCE SHSAGQPGTR NLXGAASPAI DAXIDRXLAA TTEDELTAAT RALDRVLTAG DATA SEQUENCE RYVIPIWR 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 311 S HA 0.000 nan 4.470 nan 0.000 0.327 311 S C 0.000 174.618 174.600 0.030 0.000 1.055 311 S CA 0.000 58.222 58.200 0.036 0.000 1.107 311 S CB 0.000 63.235 63.200 0.059 0.000 0.593 312 N N 0.924 119.646 118.700 0.037 0.000 2.417 312 N HA 0.022 4.762 4.740 0.000 0.000 0.187 312 N C 0.783 176.303 175.510 0.016 0.000 1.027 312 N CA 1.342 54.409 53.050 0.028 0.000 0.891 312 N CB -0.685 37.823 38.487 0.036 0.000 0.956 312 N HN 0.929 nan 8.380 nan 0.000 0.442 313 A N -0.176 122.664 122.820 0.034 0.000 2.401 313 A HA 0.611 4.931 4.320 0.000 0.000 0.259 313 A C 0.905 178.437 177.584 -0.086 0.000 1.103 313 A CA 0.494 52.524 52.037 -0.012 0.000 0.789 313 A CB 0.324 19.373 19.000 0.081 0.000 1.035 313 A HN 0.337 nan 8.150 nan 0.000 0.491 317 G N 1.622 110.180 108.800 -0.403 0.000 2.498 317 G HA2 0.489 4.449 3.960 0.000 0.000 0.181 317 G HA3 0.489 4.449 3.960 0.000 0.000 0.181 317 G C -2.179 172.196 174.900 -0.873 0.000 1.169 317 G CA -0.739 43.917 45.100 -0.739 0.000 0.992 317 G HN 0.549 nan 8.290 nan 0.000 0.490 318 F N 0.818 120.683 119.950 -0.140 0.000 2.375 318 F HA 0.615 5.141 4.527 -0.000 0.000 0.361 318 F C 0.555 176.338 175.800 -0.029 0.000 1.117 318 F CA -0.770 57.205 58.000 -0.042 0.000 1.037 318 F CB 2.007 40.994 39.000 -0.021 0.000 1.192 318 F HN 0.289 nan 8.300 nan 0.000 0.452 319 V N 5.717 125.677 119.914 0.077 0.000 2.649 319 V HA 0.383 4.503 4.120 0.000 0.000 0.292 319 V C -0.042 176.124 176.094 0.120 0.000 1.055 319 V CA -0.402 61.862 62.300 -0.060 0.000 1.023 319 V CB 1.004 32.581 31.823 -0.410 0.000 0.992 319 V HN 0.585 nan 8.190 nan 0.000 0.480 320 I N 5.818 126.453 120.570 0.108 0.000 2.336 320 I HA 0.327 4.497 4.170 0.000 0.000 0.292 320 I C 0.161 176.333 176.117 0.092 0.000 0.991 320 I CA -0.481 60.871 61.300 0.087 0.000 1.227 320 I CB 1.397 39.459 38.000 0.103 0.000 1.366 320 I HN 0.558 nan 8.210 nan 0.000 0.466 321 N N 4.382 123.060 118.700 -0.036 0.000 2.466 321 N HA -0.007 4.733 4.740 0.000 0.000 0.263 321 N C 1.160 176.654 175.510 -0.027 0.000 1.178 321 N CA -0.021 52.927 53.050 -0.170 0.000 0.983 321 N CB 0.557 38.660 38.487 -0.639 0.000 1.331 321 N HN 0.716 nan 8.380 nan 0.000 0.500 322 T N 0.514 115.112 114.554 0.072 0.000 3.163 322 T HA -0.008 4.342 4.350 0.000 0.000 0.260 322 T C 1.397 176.155 174.700 0.096 0.000 1.156 322 T CA 0.683 62.873 62.100 0.150 0.000 1.072 322 T CB -0.070 68.930 68.868 0.220 0.000 0.937 322 T HN 0.413 nan 8.240 nan 0.000 0.528 323 R N 0.397 120.911 120.500 0.022 0.000 2.236 323 R HA 0.185 4.525 4.340 0.000 0.000 0.208 323 R C 1.383 177.695 176.300 0.020 0.000 1.036 323 R CA 0.364 56.465 56.100 0.001 0.000 1.001 323 R CB 0.003 30.269 30.300 -0.058 0.000 0.896 323 R HN 0.309 nan 8.270 nan 0.000 0.464 324 R N 1.326 121.862 120.500 0.061 0.000 2.246 324 R HA 0.342 4.682 4.340 0.000 0.000 0.332 324 R C -0.992 175.411 176.300 0.171 0.000 0.974 324 R CA -0.310 55.851 56.100 0.102 0.000 0.837 324 R CB 1.154 31.506 30.300 0.087 0.000 1.145 324 R HN 0.023 nan 8.270 nan 0.000 0.467 325 A N 5.292 128.152 122.820 0.065 0.000 2.498 325 A HA 0.197 4.517 4.320 0.000 0.000 0.239 325 A C -1.653 175.870 177.584 -0.101 0.000 1.068 325 A CA -0.960 51.074 52.037 -0.006 0.000 0.766 325 A CB 0.110 19.096 19.000 -0.023 0.000 1.003 325 A HN 0.744 nan 8.150 nan 0.000 0.497 326 P HA 0.154 nan 4.420 nan 0.000 0.258 326 P C 0.221 177.369 177.300 -0.254 0.000 1.416 326 P CA 0.173 63.142 63.100 -0.218 0.000 0.927 326 P CB -0.045 31.607 31.700 -0.079 0.000 1.444 327 F N 1.804 121.782 119.950 0.046 0.000 2.604 327 F HA -0.081 4.446 4.527 -0.000 0.000 0.298 327 F C 1.854 177.687 175.800 0.055 0.000 1.131 327 F CA 0.888 58.913 58.000 0.040 0.000 1.457 327 F CB -0.880 38.134 39.000 0.024 0.000 1.095 327 F HN 0.027 nan 8.300 nan 0.000 0.574 328 D N -0.990 119.509 120.400 0.165 0.000 2.348 328 D HA -0.147 4.493 4.640 0.000 0.000 0.216 328 D C 0.372 176.746 176.300 0.124 0.000 0.970 328 D CA 0.445 54.528 54.000 0.138 0.000 0.889 328 D CB -0.628 40.230 40.800 0.097 0.000 0.912 328 D HN 0.152 nan 8.370 nan 0.000 0.524 329 D N 1.102 121.551 120.400 0.081 0.000 2.316 329 D HA -0.045 4.595 4.640 0.000 0.000 0.245 329 D C 1.451 177.766 176.300 0.025 0.000 1.171 329 D CA -0.672 53.350 54.000 0.036 0.000 0.856 329 D CB 0.318 41.105 40.800 -0.020 0.000 1.090 329 D HN 0.292 nan 8.370 nan 0.000 0.476 330 W N 5.299 126.602 121.300 0.006 0.000 2.364 330 W HA -0.158 4.502 4.660 -0.000 0.000 0.281 330 W C 0.910 177.386 176.519 -0.072 0.000 1.219 330 W CA 0.109 57.422 57.345 -0.053 0.000 1.220 330 W CB -0.535 28.871 29.460 -0.090 0.000 1.127 330 W HN 0.365 nan 8.180 nan 0.000 0.556 331 R N 0.576 120.524 120.500 -0.919 0.000 2.090 331 R HA -0.110 4.230 4.340 0.000 0.000 0.228 331 R C 2.457 178.537 176.300 -0.366 0.000 1.110 331 R CA 1.546 57.091 56.100 -0.926 0.000 0.973 331 R CB -0.720 29.126 30.300 -0.757 0.000 0.869 331 R HN 0.149 nan 8.270 nan 0.000 0.440 332 L N 1.303 122.414 121.223 -0.186 0.000 2.056 332 L HA -0.112 4.228 4.340 0.000 0.000 0.207 332 L C 2.007 178.860 176.870 -0.029 0.000 1.078 332 L CA 1.673 56.458 54.840 -0.092 0.000 0.749 332 L CB -0.209 41.805 42.059 -0.074 0.000 0.901 332 L HN -0.022 nan 8.230 nan 0.000 0.433 333 R N -0.518 119.990 120.500 0.013 0.000 2.096 333 R HA -0.181 4.159 4.340 0.000 0.000 0.235 333 R C 2.161 178.474 176.300 0.022 0.000 1.127 333 R CA 1.304 57.449 56.100 0.074 0.000 0.968 333 R CB -0.460 29.894 30.300 0.091 0.000 0.861 333 R HN 0.366 nan 8.270 nan 0.000 0.440 334 E N 1.362 121.509 120.200 -0.089 0.000 2.077 334 E HA -0.144 4.206 4.350 0.000 0.000 0.193 334 E C 1.845 178.357 176.600 -0.147 0.000 0.989 334 E CA 1.674 57.957 56.400 -0.194 0.000 0.800 334 E CB -0.180 29.161 29.700 -0.597 0.000 0.746 334 E HN 0.311 nan 8.360 nan 0.000 0.452 335 A N 0.373 123.123 122.820 -0.117 0.000 1.902 335 A HA -0.120 4.200 4.320 0.000 0.000 0.217 335 A C 2.342 180.002 177.584 0.126 0.000 1.181 335 A CA 1.435 53.501 52.037 0.049 0.000 0.623 335 A CB -0.721 18.305 19.000 0.044 0.000 0.818 335 A HN 0.340 nan 8.150 nan 0.000 0.443 336 L N -0.841 120.467 121.223 0.142 0.000 2.083 336 L HA -0.169 4.171 4.340 0.000 0.000 0.209 336 L C 2.556 179.631 176.870 0.342 0.000 1.083 336 L CA 0.943 55.957 54.840 0.290 0.000 0.752 336 L CB -0.550 41.692 42.059 0.306 0.000 0.899 336 L HN 0.363 nan 8.230 nan 0.000 0.433 337 L N -0.575 120.775 121.223 0.211 0.000 2.017 337 L HA -0.243 4.097 4.340 0.000 0.000 0.208 337 L C 2.492 179.499 176.870 0.228 0.000 1.073 337 L CA 1.285 56.237 54.840 0.187 0.000 0.745 337 L CB -0.410 41.733 42.059 0.142 0.000 0.894 337 L HN 0.221 nan 8.230 nan 0.000 0.432 338 L N -0.640 120.703 121.223 0.199 0.000 2.083 338 L HA -0.175 4.165 4.340 0.000 0.000 0.209 338 L C 2.640 179.650 176.870 0.234 0.000 1.083 338 L CA 1.082 56.043 54.840 0.202 0.000 0.752 338 L CB -0.570 41.606 42.059 0.195 0.000 0.899 338 L HN 0.242 nan 8.230 nan 0.000 0.433 339 A N -0.919 122.075 122.820 0.290 0.000 2.167 339 A HA -0.099 4.221 4.320 0.000 0.000 0.214 339 A C 0.905 178.752 177.584 0.437 0.000 1.151 339 A CA 0.038 52.274 52.037 0.333 0.000 0.735 339 A CB -0.452 18.751 19.000 0.337 0.000 0.802 339 A HN 0.273 nan 8.150 nan 0.000 0.467 340 F N 1.626 121.706 119.950 0.216 0.000 2.434 340 F HA 0.294 4.821 4.527 0.000 0.000 0.358 340 F C 0.397 176.254 175.800 0.095 0.000 1.136 340 F CA -1.037 56.938 58.000 -0.041 0.000 1.157 340 F CB 0.294 39.089 39.000 -0.343 0.000 1.167 340 F HN 0.091 nan 8.300 nan 0.000 0.539 341 N N 6.770 125.330 118.700 -0.232 0.000 2.895 341 N HA -0.066 4.674 4.740 0.000 0.000 0.277 341 N C 0.948 176.396 175.510 -0.104 0.000 1.185 341 N CA 0.056 53.073 53.050 -0.055 0.000 1.106 341 N CB -0.473 38.023 38.487 0.014 0.000 1.422 341 N HN 0.728 nan 8.380 nan 0.000 0.521 342 F N 2.472 122.424 119.950 0.002 0.000 2.095 342 F HA -0.189 4.338 4.527 0.000 0.000 0.298 342 F C 1.586 177.465 175.800 0.131 0.000 1.104 342 F CA 1.658 59.745 58.000 0.144 0.000 1.232 342 F CB 0.311 39.501 39.000 0.316 0.000 0.987 342 F HN 0.331 nan 8.300 nan 0.000 0.475 343 E N -0.053 120.244 120.200 0.161 0.000 2.051 343 E HA -0.205 4.145 4.350 0.000 0.000 0.192 343 E C 1.945 178.533 176.600 -0.021 0.000 0.991 343 E CA 1.726 58.176 56.400 0.084 0.000 0.799 343 E CB -0.831 28.976 29.700 0.179 0.000 0.748 343 E HN 0.525 nan 8.360 nan 0.000 0.449 344 F N 0.639 120.521 119.950 -0.113 0.000 2.113 344 F HA -0.050 4.477 4.527 0.000 0.000 0.297 344 F C 1.881 177.585 175.800 -0.161 0.000 1.103 344 F CA 1.108 59.038 58.000 -0.117 0.000 1.248 344 F CB -0.218 38.729 39.000 -0.089 0.000 0.999 344 F HN -0.058 nan 8.300 nan 0.000 0.475 345 I N 0.435 120.844 120.570 -0.269 0.000 2.208 345 I HA -0.352 3.819 4.170 0.000 0.000 0.245 345 I C 2.237 178.168 176.117 -0.311 0.000 1.097 345 I CA 1.768 62.870 61.300 -0.329 0.000 1.363 345 I CB -0.690 37.150 38.000 -0.268 0.000 1.051 345 I HN 0.231 nan 8.210 nan 0.000 0.413 346 N N 1.063 119.514 118.700 -0.415 0.000 2.084 346 N HA -0.215 4.525 4.740 0.000 0.000 0.190 346 N C 1.487 176.747 175.510 -0.415 0.000 1.030 346 N CA 1.685 54.439 53.050 -0.493 0.000 0.849 346 N CB -0.145 37.872 38.487 -0.782 0.000 1.012 346 N HN 0.187 nan 8.380 nan 0.000 0.423 347 D N -0.956 119.240 120.400 -0.340 0.000 2.133 347 D HA -0.119 4.521 4.640 0.000 0.000 0.195 347 D C 1.626 177.728 176.300 -0.329 0.000 0.997 347 D CA 1.444 55.278 54.000 -0.277 0.000 0.840 347 D CB -0.646 40.038 40.800 -0.193 0.000 0.947 347 D HN 0.345 nan 8.370 nan 0.000 0.452 348 T N -0.033 114.247 114.554 -0.458 0.000 2.896 348 T HA -0.019 4.331 4.350 0.000 0.000 0.263 348 T C 2.160 176.686 174.700 -0.290 0.000 1.050 348 T CA 0.517 62.359 62.100 -0.430 0.000 1.140 348 T CB 0.050 68.521 68.868 -0.660 0.000 0.877 348 T HN -0.017 nan 8.240 nan 0.000 0.457 349 V N 0.531 120.276 119.914 -0.283 0.000 2.825 349 V HA 0.045 4.165 4.120 0.000 0.000 0.246 349 V C 2.343 178.255 176.094 -0.304 0.000 1.068 349 V CA 1.317 63.491 62.300 -0.210 0.000 1.088 349 V CB -0.119 31.677 31.823 -0.044 0.000 0.733 349 V HN 0.399 nan 8.190 nan 0.000 0.468 350 T N -1.203 113.091 114.554 -0.432 0.000 2.975 350 T HA 0.332 4.682 4.350 0.000 0.000 0.257 350 T C 1.388 175.896 174.700 -0.319 0.000 1.003 350 T CA 0.814 62.624 62.100 -0.484 0.000 0.932 350 T CB 0.725 69.101 68.868 -0.819 0.000 1.087 350 T HN 0.636 nan 8.240 nan 0.000 0.512 351 G N 1.356 109.995 108.800 -0.267 0.000 2.162 351 G HA2 -0.089 3.872 3.960 0.000 0.000 0.260 351 G HA3 -0.089 3.872 3.960 0.000 0.000 0.260 351 G C 0.960 175.751 174.900 -0.181 0.000 0.976 351 G CA 0.337 45.320 45.100 -0.194 0.000 0.655 351 G HN 1.373 nan 8.290 nan 0.000 0.533 352 G N -2.193 106.467 108.800 -0.234 0.000 2.198 352 G HA2 0.036 3.996 3.960 0.000 0.000 0.257 352 G HA3 0.036 3.996 3.960 0.000 0.000 0.257 352 G C 0.462 175.293 174.900 -0.114 0.000 1.042 352 G CA 0.705 45.701 45.100 -0.174 0.000 0.791 352 G HN 1.605 nan 8.290 nan 0.000 0.502 356 R N 0.594 121.094 120.500 0.001 0.000 2.594 356 R HA 0.441 4.781 4.340 0.000 0.000 0.272 356 R C 0.107 176.273 176.300 -0.222 0.000 1.074 356 R CA -0.490 55.348 56.100 -0.437 0.000 1.105 356 R CB 0.238 29.840 30.300 -1.164 0.000 1.008 356 R HN 0.394 nan 8.270 nan 0.000 0.472 357 I N 3.352 123.795 120.570 -0.212 0.000 2.533 357 I HA -0.043 4.127 4.170 0.000 0.000 0.284 357 I C 1.512 177.505 176.117 -0.207 0.000 1.109 357 I CA 0.330 61.524 61.300 -0.176 0.000 1.412 357 I CB 1.476 39.362 38.000 -0.190 0.000 1.396 357 I HN 0.809 nan 8.210 nan 0.000 0.543 358 T N 0.250 114.711 114.554 -0.155 0.000 3.022 358 T HA 0.200 4.550 4.350 0.000 0.000 0.250 358 T C 0.499 175.155 174.700 -0.073 0.000 1.060 358 T CA 0.244 62.264 62.100 -0.132 0.000 1.013 358 T CB 0.116 68.903 68.868 -0.136 0.000 0.982 358 T HN 0.669 nan 8.240 nan 0.000 0.508 359 S N -1.065 114.593 115.700 -0.071 0.000 2.655 359 S HA 0.449 4.919 4.470 0.000 0.000 0.266 359 S C -0.281 174.284 174.600 -0.058 0.000 1.149 359 S CA -0.887 57.343 58.200 0.050 0.000 0.818 359 S CB 0.075 63.391 63.200 0.194 0.000 1.130 359 S HN -0.059 nan 8.310 nan 0.000 0.476 360 Y N -0.151 120.148 120.300 -0.001 0.000 2.352 360 Y HA 0.243 4.793 4.550 0.000 0.000 0.292 360 Y C 1.062 176.741 175.900 -0.367 0.000 1.136 360 Y CA 1.325 59.307 58.100 -0.196 0.000 1.227 360 Y CB -0.165 38.107 38.460 -0.314 0.000 0.991 360 Y HN 0.610 nan 8.280 nan 0.000 0.545 361 F N -0.690 119.358 119.950 0.163 0.000 2.855 361 F HA 0.224 4.751 4.527 0.000 0.000 0.317 361 F C 0.748 176.573 175.800 0.041 0.000 1.169 361 F CA -0.932 57.132 58.000 0.106 0.000 1.299 361 F CB -0.167 38.903 39.000 0.116 0.000 0.962 361 F HN -0.255 nan 8.300 nan 0.000 0.506 362 S N -0.390 115.370 115.700 0.100 0.000 2.579 362 S HA 0.452 4.922 4.470 0.000 0.000 0.275 362 S C 1.355 175.974 174.600 0.030 0.000 1.345 362 S CA 0.205 58.422 58.200 0.027 0.000 1.031 362 S CB 1.213 64.387 63.200 -0.044 0.000 0.892 362 S HN 0.882 nan 8.310 nan 0.000 0.529 363 G N 0.702 109.509 108.800 0.013 0.000 2.153 363 G HA2 -0.187 3.773 3.960 0.000 0.000 0.252 363 G HA3 -0.187 3.773 3.960 0.000 0.000 0.252 363 G C 0.218 175.143 174.900 0.042 0.000 0.994 363 G CA 0.675 45.786 45.100 0.018 0.000 0.698 363 G HN 1.856 nan 8.290 nan 0.000 0.521 364 T N -4.109 110.484 114.554 0.065 0.000 2.887 364 T HA 0.596 4.946 4.350 0.000 0.000 0.292 364 T C 0.529 175.263 174.700 0.057 0.000 1.087 364 T CA 0.475 62.622 62.100 0.078 0.000 1.009 364 T CB 2.022 70.974 68.868 0.141 0.000 1.203 364 T HN -0.069 nan 8.240 nan 0.000 0.518 365 D N -0.202 120.223 120.400 0.042 0.000 2.311 365 D HA -0.026 4.614 4.640 0.000 0.000 0.212 365 D C 1.470 177.775 176.300 0.008 0.000 0.972 365 D CA 1.002 55.014 54.000 0.021 0.000 0.887 365 D CB -0.233 40.576 40.800 0.015 0.000 0.915 365 D HN 0.553 nan 8.370 nan 0.000 0.497 366 L N -0.395 120.836 121.223 0.014 0.000 2.558 366 L HA 0.270 4.611 4.340 0.000 0.000 0.225 366 L C 0.995 177.865 176.870 0.000 0.000 1.128 366 L CA -0.254 54.541 54.840 -0.075 0.000 0.868 366 L CB -0.245 41.666 42.059 -0.246 0.000 1.006 366 L HN -0.020 nan 8.230 nan 0.000 0.454 367 A N 0.403 123.275 122.820 0.088 0.000 2.440 367 A HA 0.194 4.514 4.320 0.000 0.000 0.251 367 A C -0.269 177.356 177.584 0.069 0.000 1.089 367 A CA -0.384 51.714 52.037 0.102 0.000 0.779 367 A CB -0.247 18.761 19.000 0.013 0.000 1.022 367 A HN 0.319 nan 8.150 nan 0.000 0.492 368 Y N 1.355 121.691 120.300 0.060 0.000 2.578 368 Y HA 0.430 4.980 4.550 0.000 0.000 0.339 368 Y C 0.440 176.360 175.900 0.033 0.000 1.231 368 Y CA -0.816 57.305 58.100 0.035 0.000 1.461 368 Y CB 0.491 38.976 38.460 0.041 0.000 1.323 368 Y HN 0.519 nan 8.280 nan 0.000 0.590 369 R N 4.290 124.884 120.500 0.157 0.000 2.298 369 R HA 0.301 4.641 4.340 0.000 0.000 0.310 369 R C -2.421 173.952 176.300 0.122 0.000 1.068 369 R CA -2.213 53.922 56.100 0.059 0.000 0.957 369 R CB 0.008 30.346 30.300 0.063 0.000 1.003 369 R HN 0.597 nan 8.270 nan 0.000 0.454 370 P HA 0.207 nan 4.420 nan 0.000 0.269 370 P C 0.426 177.787 177.300 0.103 0.000 1.215 370 P CA 0.223 63.367 63.100 0.074 0.000 0.780 370 P CB 0.654 32.343 31.700 -0.017 0.000 0.898 371 G N 0.796 109.671 108.800 0.125 0.000 2.549 371 G HA2 -0.111 3.849 3.960 0.000 0.000 0.404 371 G HA3 -0.111 3.849 3.960 0.000 0.000 0.404 371 G C -0.717 174.236 174.900 0.089 0.000 1.292 371 G CA -0.689 44.462 45.100 0.085 0.000 0.935 371 G HN 0.608 nan 8.290 nan 0.000 0.512 372 T N 1.376 115.965 114.554 0.058 0.000 2.908 372 T HA 0.489 4.839 4.350 0.000 0.000 0.301 372 T C 1.173 175.900 174.700 0.045 0.000 1.019 372 T CA 0.941 63.067 62.100 0.044 0.000 1.152 372 T CB 0.742 69.628 68.868 0.031 0.000 0.966 372 T HN 1.908 nan 8.240 nan 0.000 0.540 373 A N 3.911 126.750 122.820 0.031 0.000 2.540 373 A HA 0.485 4.805 4.320 0.000 0.000 0.239 373 A C 0.808 178.406 177.584 0.024 0.000 1.061 373 A CA -0.296 51.756 52.037 0.026 0.000 0.758 373 A CB -0.074 18.926 19.000 0.001 0.000 0.991 373 A HN 1.001 nan 8.150 nan 0.000 0.502 374 S N 1.266 116.982 115.700 0.027 0.000 2.685 374 S HA 0.879 5.349 4.470 0.000 0.000 0.282 374 S C 0.573 175.184 174.600 0.020 0.000 1.159 374 S CA 0.168 58.382 58.200 0.022 0.000 0.833 374 S CB 0.855 64.070 63.200 0.024 0.000 1.151 374 S HN 2.643 nan 8.310 nan 0.000 0.485 375 G N 2.029 110.839 108.800 0.016 0.000 2.582 375 G HA2 -0.362 3.598 3.960 0.000 0.000 0.288 375 G HA3 -0.362 3.598 3.960 0.000 0.000 0.288 375 G C 0.602 175.510 174.900 0.013 0.000 1.247 375 G CA 1.079 46.187 45.100 0.014 0.000 0.972 375 G HN 1.129 nan 8.290 nan 0.000 0.557 376 R N 0.590 121.098 120.500 0.013 0.000 2.092 376 R HA 0.020 4.360 4.340 0.000 0.000 0.231 376 R C 2.541 178.850 176.300 0.015 0.000 1.119 376 R CA 2.483 58.590 56.100 0.012 0.000 0.970 376 R CB -0.848 29.458 30.300 0.010 0.000 0.864 376 R HN 0.738 nan 8.270 nan 0.000 0.440 377 E N -0.445 119.764 120.200 0.015 0.000 2.070 377 E HA -0.248 4.103 4.350 0.000 0.000 0.197 377 E C 1.667 178.278 176.600 0.017 0.000 1.004 377 E CA 1.552 57.960 56.400 0.015 0.000 0.805 377 E CB -0.203 29.508 29.700 0.018 0.000 0.744 377 E HN 0.465 nan 8.360 nan 0.000 0.451 378 A N 1.014 123.845 122.820 0.017 0.000 1.902 378 A HA -0.224 4.096 4.320 0.000 0.000 0.217 378 A C 1.889 179.486 177.584 0.021 0.000 1.181 378 A CA 1.667 53.714 52.037 0.017 0.000 0.623 378 A CB -0.490 18.518 19.000 0.013 0.000 0.818 378 A HN 0.334 nan 8.150 nan 0.000 0.443 379 E N -0.090 120.121 120.200 0.019 0.000 2.077 379 E HA -0.159 4.191 4.350 0.000 0.000 0.193 379 E C 1.932 178.553 176.600 0.035 0.000 0.989 379 E CA 1.173 57.584 56.400 0.018 0.000 0.800 379 E CB -0.328 29.379 29.700 0.013 0.000 0.746 379 E HN 0.629 nan 8.360 nan 0.000 0.452 380 L N 0.442 121.694 121.223 0.047 0.000 2.046 380 L HA -0.179 4.161 4.340 0.000 0.000 0.208 380 L C 2.344 179.309 176.870 0.159 0.000 1.077 380 L CA 0.928 55.818 54.840 0.084 0.000 0.747 380 L CB -0.207 41.886 42.059 0.057 0.000 0.896 380 L HN 0.154 nan 8.230 nan 0.000 0.432 381 L N -1.043 120.255 121.223 0.125 0.000 2.418 381 L HA 0.022 4.362 4.340 0.000 0.000 0.218 381 L C 2.716 179.696 176.870 0.182 0.000 1.125 381 L CA 0.373 55.326 54.840 0.189 0.000 0.835 381 L CB -0.477 41.623 42.059 0.070 0.000 0.953 381 L HN 0.161 nan 8.230 nan 0.000 0.454 382 A N 1.095 123.959 122.820 0.074 0.000 1.940 382 A HA -0.128 4.192 4.320 0.000 0.000 0.219 382 A C -0.045 177.501 177.584 -0.064 0.000 1.176 382 A CA 1.525 53.567 52.037 0.008 0.000 0.631 382 A CB -1.674 17.321 19.000 -0.010 0.000 0.814 382 A HN 0.270 nan 8.150 nan 0.000 0.446 383 P HA -0.100 nan 4.420 nan 0.000 0.221 383 P C 0.408 177.370 177.300 -0.563 0.000 1.145 383 P CA 0.899 63.737 63.100 -0.435 0.000 0.795 383 P CB -0.118 31.162 31.700 -0.699 0.000 0.775 384 F N -1.981 117.953 119.950 -0.026 0.000 2.664 384 F HA 0.374 4.901 4.527 -0.000 0.000 0.303 384 F C 2.098 177.875 175.800 -0.039 0.000 1.092 384 F CA -0.154 57.828 58.000 -0.030 0.000 1.305 384 F CB -0.957 38.023 39.000 -0.033 0.000 1.054 384 F HN -0.154 nan 8.300 nan 0.000 0.565 385 A N 0.851 123.709 122.820 0.063 0.000 1.903 385 A HA -0.224 4.096 4.320 0.000 0.000 0.219 385 A C 2.451 180.041 177.584 0.010 0.000 1.191 385 A CA 2.144 54.197 52.037 0.026 0.000 0.638 385 A CB -1.092 17.907 19.000 -0.002 0.000 0.823 385 A HN 0.331 nan 8.150 nan 0.000 0.451 386 A N -1.373 121.450 122.820 0.005 0.000 2.121 386 A HA -0.050 4.271 4.320 0.000 0.000 0.218 386 A C 1.412 179.001 177.584 0.007 0.000 1.154 386 A CA 1.570 53.608 52.037 0.001 0.000 0.679 386 A CB -0.202 18.796 19.000 -0.003 0.000 0.795 386 A HN 0.501 nan 8.150 nan 0.000 0.458 387 D N -1.055 119.364 120.400 0.031 0.000 2.469 387 D HA 0.225 4.865 4.640 0.000 0.000 0.213 387 D C 0.228 176.526 176.300 -0.002 0.000 1.135 387 D CA -0.078 53.942 54.000 0.033 0.000 0.834 387 D CB 0.283 41.132 40.800 0.081 0.000 1.009 387 D HN 0.336 nan 8.370 nan 0.000 0.507 388 L N 1.834 123.045 121.223 -0.021 0.000 2.464 388 L HA 0.212 4.552 4.340 0.000 0.000 0.264 388 L C -1.928 174.838 176.870 -0.172 0.000 1.199 388 L CA -1.507 53.284 54.840 -0.082 0.000 0.818 388 L CB -0.191 41.823 42.059 -0.074 0.000 1.102 388 L HN -0.302 nan 8.230 nan 0.000 0.473 389 P HA 0.037 nan 4.420 nan 0.000 0.266 389 P C -2.464 174.560 177.300 -0.460 0.000 1.193 389 P CA -0.700 62.169 63.100 -0.384 0.000 0.770 389 P CB -0.225 31.229 31.700 -0.409 0.000 0.836 390 P HA 0.020 nan 4.420 nan 0.000 0.262 390 P C 1.025 178.071 177.300 -0.424 0.000 1.182 390 P CA 1.546 64.243 63.100 -0.671 0.000 0.761 390 P CB 0.056 30.959 31.700 -1.328 0.000 0.795 391 G N 2.029 110.705 108.800 -0.206 0.000 2.195 391 G HA2 -0.308 3.652 3.960 0.000 0.000 0.246 391 G HA3 -0.308 3.652 3.960 0.000 0.000 0.246 391 G C 1.266 176.142 174.900 -0.040 0.000 0.984 391 G CA 0.599 45.666 45.100 -0.055 0.000 0.633 391 G HN 0.457 nan 8.290 nan 0.000 0.525 392 T N 1.017 115.493 114.554 -0.130 0.000 2.607 392 T HA -0.058 4.293 4.350 0.000 0.000 0.267 392 T C 2.416 177.061 174.700 -0.091 0.000 1.049 392 T CA 1.567 63.582 62.100 -0.141 0.000 1.162 392 T CB -0.196 68.564 68.868 -0.180 0.000 0.863 392 T HN 0.349 nan 8.240 nan 0.000 0.424 393 L N 0.283 121.468 121.223 -0.063 0.000 2.240 393 L HA 0.035 4.375 4.340 0.000 0.000 0.211 393 L C 2.510 179.376 176.870 -0.007 0.000 1.106 393 L CA 0.976 55.795 54.840 -0.034 0.000 0.793 393 L CB -0.444 41.601 42.059 -0.023 0.000 0.927 393 L HN 0.236 nan 8.230 nan 0.000 0.446 394 E N 0.428 120.628 120.200 0.001 0.000 2.274 394 E HA 0.047 4.397 4.350 0.000 0.000 0.194 394 E C 0.770 177.396 176.600 0.044 0.000 0.996 394 E CA 0.682 57.095 56.400 0.023 0.000 0.840 394 E CB 0.060 29.776 29.700 0.026 0.000 0.772 394 E HN 0.411 nan 8.360 nan 0.000 0.491 395 G N 0.668 109.503 108.800 0.058 0.000 2.607 395 G HA2 -0.210 3.750 3.960 0.000 0.000 0.613 395 G HA3 -0.210 3.750 3.960 0.000 0.000 0.613 395 G C -1.153 173.822 174.900 0.125 0.000 1.099 395 G CA -0.660 44.500 45.100 0.101 0.000 1.280 395 G HN 0.176 nan 8.290 nan 0.000 0.573 396 Y N 1.918 122.244 120.300 0.044 0.000 2.304 396 Y HA 0.699 5.249 4.550 0.001 0.000 0.328 396 Y C 0.290 176.278 175.900 0.146 0.000 1.123 396 Y CA 0.286 58.417 58.100 0.051 0.000 1.218 396 Y CB 1.388 39.833 38.460 -0.025 0.000 1.207 396 Y HN 1.213 nan 8.280 nan 0.000 0.495 397 A N 6.202 128.544 122.820 -0.797 0.000 2.498 397 A HA 0.593 4.913 4.320 0.000 0.000 0.298 397 A C -1.516 175.576 177.584 -0.821 0.000 1.075 397 A CA -1.018 50.679 52.037 -0.567 0.000 0.714 397 A CB 1.000 19.865 19.000 -0.224 0.000 1.299 397 A HN 0.846 nan 8.150 nan 0.000 0.407 398 L N 1.610 122.613 121.223 -0.366 0.000 2.483 398 L HA 0.217 4.557 4.340 0.000 0.000 0.276 398 L C -1.876 174.929 176.870 -0.108 0.000 1.213 398 L CA -1.261 53.480 54.840 -0.165 0.000 0.843 398 L CB 0.029 42.053 42.059 -0.059 0.000 1.107 398 L HN 0.453 nan 8.230 nan 0.000 0.487 399 P HA 0.052 nan 4.420 nan 0.000 0.265 399 P C -1.156 176.184 177.300 0.066 0.000 1.193 399 P CA 0.042 63.170 63.100 0.047 0.000 0.765 399 P CB 0.419 32.188 31.700 0.115 0.000 0.823 400 Q N 1.314 121.153 119.800 0.065 0.000 2.333 400 Q HA 0.480 4.820 4.340 0.000 0.000 0.268 400 Q C 0.571 176.633 176.000 0.103 0.000 1.007 400 Q CA -0.673 55.182 55.803 0.087 0.000 0.810 400 Q CB 2.076 30.847 28.738 0.055 0.000 1.264 400 Q HN 0.558 nan 8.270 nan 0.000 0.452 401 G N 1.180 110.062 108.800 0.135 0.000 2.684 401 G HA2 -0.001 3.959 3.960 0.000 0.000 0.255 401 G HA3 -0.001 3.959 3.960 0.000 0.000 0.255 401 G C 0.266 175.220 174.900 0.089 0.000 1.219 401 G CA -0.292 44.878 45.100 0.117 0.000 0.901 401 G HN 0.788 nan 8.290 nan 0.000 0.548 402 D N -2.323 118.117 120.400 0.066 0.000 2.328 402 D HA 0.200 4.840 4.640 0.000 0.000 0.221 402 D C 1.584 177.914 176.300 0.050 0.000 1.072 402 D CA 0.552 54.581 54.000 0.049 0.000 0.850 402 D CB -0.143 40.676 40.800 0.030 0.000 0.922 402 D HN 1.041 nan 8.370 nan 0.000 0.516 403 G N 0.015 108.858 108.800 0.071 0.000 2.162 403 G HA2 -0.268 3.692 3.960 0.000 0.000 0.260 403 G HA3 -0.268 3.692 3.960 0.000 0.000 0.260 403 G C 0.464 175.412 174.900 0.079 0.000 0.976 403 G CA 0.796 45.946 45.100 0.083 0.000 0.655 403 G HN 0.856 nan 8.290 nan 0.000 0.533 404 T N -3.677 110.894 114.554 0.029 0.000 2.949 404 T HA 0.826 5.177 4.350 0.000 0.000 0.287 404 T C 1.568 176.134 174.700 -0.224 0.000 1.034 404 T CA 0.398 62.474 62.100 -0.041 0.000 1.018 404 T CB 1.753 70.582 68.868 -0.066 0.000 1.135 404 T HN 1.327 nan 8.240 nan 0.000 0.532 405 A N 0.706 123.225 122.820 -0.501 0.000 1.940 405 A HA -0.037 4.284 4.320 0.000 0.000 0.219 405 A C 2.379 179.607 177.584 -0.593 0.000 1.176 405 A CA 1.841 53.193 52.037 -1.142 0.000 0.631 405 A CB -0.866 17.572 19.000 -0.936 0.000 0.814 405 A HN 0.811 nan 8.150 nan 0.000 0.446 406 R N -0.605 119.711 120.500 -0.307 0.000 2.093 406 R HA -0.044 4.296 4.340 0.000 0.000 0.224 406 R C 0.607 176.842 176.300 -0.108 0.000 1.101 406 R CA 1.030 57.025 56.100 -0.176 0.000 0.979 406 R CB -0.512 29.721 30.300 -0.112 0.000 0.877 406 R HN 0.454 nan 8.270 nan 0.000 0.441 407 N N 0.085 118.734 118.700 -0.084 0.000 2.714 407 N HA -0.218 4.523 4.740 0.000 0.000 0.252 407 N C -0.073 175.439 175.510 0.003 0.000 1.014 407 N CA 0.883 53.920 53.050 -0.021 0.000 0.735 407 N CB -0.654 37.832 38.487 -0.002 0.000 0.924 407 N HN 0.424 nan 8.380 nan 0.000 0.540 408 R N -1.077 119.420 120.500 -0.005 0.000 2.083 408 R HA -0.104 4.236 4.340 0.000 0.000 0.237 408 R C 1.677 177.991 176.300 0.023 0.000 1.137 408 R CA 2.077 58.180 56.100 0.004 0.000 0.951 408 R CB -0.440 29.858 30.300 -0.003 0.000 0.851 408 R HN 0.324 nan 8.270 nan 0.000 0.434 409 T N 1.170 115.742 114.554 0.029 0.000 2.708 409 T HA -0.094 4.256 4.350 0.000 0.000 0.266 409 T C 1.504 176.241 174.700 0.062 0.000 1.037 409 T CA 1.475 63.599 62.100 0.040 0.000 1.146 409 T CB -0.288 68.604 68.868 0.040 0.000 0.865 409 T HN 0.231 nan 8.240 nan 0.000 0.435 410 N N 1.138 119.882 118.700 0.074 0.000 2.166 410 N HA 0.037 4.777 4.740 0.000 0.000 0.186 410 N C 1.808 177.385 175.510 0.113 0.000 1.019 410 N CA 0.703 53.817 53.050 0.106 0.000 0.856 410 N CB -0.534 38.022 38.487 0.116 0.000 0.993 410 N HN 0.332 nan 8.380 nan 0.000 0.426 411 L N 0.551 121.825 121.223 0.085 0.000 2.056 411 L HA -0.084 4.256 4.340 0.000 0.000 0.207 411 L C 2.363 179.275 176.870 0.070 0.000 1.078 411 L CA 1.028 55.915 54.840 0.079 0.000 0.749 411 L CB -0.178 41.910 42.059 0.050 0.000 0.901 411 L HN 0.126 nan 8.230 nan 0.000 0.433 412 R N -0.315 120.217 120.500 0.054 0.000 2.081 412 R HA -0.160 4.180 4.340 0.000 0.000 0.235 412 R C 2.404 178.735 176.300 0.053 0.000 1.131 412 R CA 1.338 57.462 56.100 0.041 0.000 0.960 412 R CB -0.287 30.028 30.300 0.026 0.000 0.856 412 R HN 0.317 nan 8.270 nan 0.000 0.436 413 R N 0.203 120.753 120.500 0.084 0.000 2.096 413 R HA -0.086 4.254 4.340 0.000 0.000 0.235 413 R C 2.340 178.770 176.300 0.217 0.000 1.127 413 R CA 1.423 57.596 56.100 0.122 0.000 0.968 413 R CB -0.336 30.075 30.300 0.186 0.000 0.861 413 R HN 0.222 nan 8.270 nan 0.000 0.440 414 A N 1.136 124.083 122.820 0.213 0.000 1.898 414 A HA -0.084 4.236 4.320 0.000 0.000 0.216 414 A C 2.370 180.051 177.584 0.161 0.000 1.181 414 A CA 1.548 53.725 52.037 0.234 0.000 0.620 414 A CB -0.678 18.422 19.000 0.167 0.000 0.819 414 A HN 0.388 nan 8.150 nan 0.000 0.442 415 A N -0.632 122.242 122.820 0.090 0.000 1.908 415 A HA -0.268 4.052 4.320 0.000 0.000 0.218 415 A C 2.210 179.814 177.584 0.034 0.000 1.181 415 A CA 1.956 54.021 52.037 0.048 0.000 0.627 415 A CB -0.606 18.411 19.000 0.028 0.000 0.818 415 A HN 0.692 nan 8.150 nan 0.000 0.445 416 Q N -1.729 118.071 119.800 -0.000 0.000 2.079 416 Q HA -0.161 4.179 4.340 0.000 0.000 0.200 416 Q C 1.739 177.658 176.000 -0.134 0.000 0.974 416 Q CA 1.599 57.346 55.803 -0.094 0.000 0.840 416 Q CB -0.230 28.403 28.738 -0.176 0.000 0.898 416 Q HN 0.592 nan 8.270 nan 0.000 0.430 417 F N 0.694 120.636 119.950 -0.012 0.000 2.134 417 F HA -0.192 4.335 4.527 0.000 0.000 0.299 417 F C 2.026 177.797 175.800 -0.049 0.000 1.097 417 F CA 1.084 59.048 58.000 -0.059 0.000 1.264 417 F CB -0.273 38.679 39.000 -0.080 0.000 1.001 417 F HN 0.086 nan 8.300 nan 0.000 0.479 418 L N -0.417 120.901 121.223 0.157 0.000 2.046 418 L HA -0.227 4.113 4.340 0.000 0.000 0.208 418 L C 2.473 179.469 176.870 0.211 0.000 1.077 418 L CA 1.720 56.639 54.840 0.131 0.000 0.747 418 L CB -0.738 41.315 42.059 -0.010 0.000 0.896 418 L HN 0.170 nan 8.230 nan 0.000 0.432 419 E N -0.063 120.199 120.200 0.105 0.000 2.110 419 E HA -0.280 4.070 4.350 0.000 0.000 0.193 419 E C 2.208 178.830 176.600 0.036 0.000 0.988 419 E CA 1.180 57.620 56.400 0.067 0.000 0.804 419 E CB 0.137 29.848 29.700 0.018 0.000 0.745 419 E HN 0.385 nan 8.360 nan 0.000 0.458 420 Q N -0.103 119.704 119.800 0.013 0.000 2.170 420 Q HA -0.029 4.311 4.340 0.000 0.000 0.203 420 Q C 1.654 177.654 176.000 0.000 0.000 0.976 420 Q CA 1.505 57.301 55.803 -0.012 0.000 0.858 420 Q CB -0.120 28.588 28.738 -0.049 0.000 0.907 420 Q HN 0.332 nan 8.270 nan 0.000 0.433 421 A N -1.039 121.815 122.820 0.058 0.000 2.235 421 A HA 0.385 4.705 4.320 0.000 0.000 0.208 421 A C 1.342 178.865 177.584 -0.101 0.000 1.172 421 A CA 0.773 52.836 52.037 0.043 0.000 0.786 421 A CB -0.548 18.586 19.000 0.224 0.000 0.804 421 A HN 0.422 nan 8.150 nan 0.000 0.479 422 G N -1.972 106.777 108.800 -0.084 0.000 2.141 422 G HA2 -0.243 3.717 3.960 0.000 0.000 0.242 422 G HA3 -0.243 3.717 3.960 0.000 0.000 0.242 422 G C -0.065 174.660 174.900 -0.291 0.000 0.982 422 G CA 0.036 45.017 45.100 -0.199 0.000 0.662 422 G HN 0.324 nan 8.290 nan 0.000 0.527 423 F N 0.503 120.421 119.950 -0.053 0.000 2.399 423 F HA 0.683 5.210 4.527 0.000 0.000 0.342 423 F C 1.061 176.838 175.800 -0.037 0.000 1.106 423 F CA -0.259 57.711 58.000 -0.050 0.000 1.196 423 F CB 1.055 40.023 39.000 -0.053 0.000 1.163 423 F HN 0.083 nan 8.300 nan 0.000 0.547 424 R N 3.502 124.084 120.500 0.136 0.000 2.575 424 R HA 0.455 4.796 4.340 0.000 0.000 0.293 424 R C -1.259 175.082 176.300 0.068 0.000 0.983 424 R CA -0.758 55.382 56.100 0.067 0.000 0.887 424 R CB 1.195 31.506 30.300 0.018 0.000 1.184 424 R HN 0.569 nan 8.270 nan 0.000 0.445 425 I N 3.430 124.028 120.570 0.046 0.000 2.452 425 I HA 0.120 4.290 4.170 0.000 0.000 0.287 425 I C -0.055 176.074 176.117 0.020 0.000 1.079 425 I CA 0.513 61.831 61.300 0.031 0.000 1.387 425 I CB 1.135 39.147 38.000 0.020 0.000 1.404 425 I HN 0.687 nan 8.210 nan 0.000 0.522 426 E N 6.542 126.753 120.200 0.018 0.000 2.260 426 E HA 0.203 4.553 4.350 0.000 0.000 0.266 426 E C -0.766 175.839 176.600 0.008 0.000 0.887 426 E CA -0.426 55.980 56.400 0.010 0.000 0.777 426 E CB 0.885 30.590 29.700 0.008 0.000 1.205 426 E HN 0.390 nan 8.360 nan 0.000 0.414 427 Q N 2.101 121.904 119.800 0.005 0.000 2.451 427 Q HA -0.250 4.090 4.340 0.000 0.000 0.305 427 Q C 0.616 176.618 176.000 0.004 0.000 1.345 427 Q CA 1.327 57.132 55.803 0.003 0.000 0.854 427 Q CB -1.955 26.785 28.738 0.003 0.000 1.162 427 Q HN 1.146 nan 8.270 nan 0.000 0.440 428 G N -0.550 108.252 108.800 0.004 0.000 2.166 428 G HA2 -0.354 3.606 3.960 0.000 0.000 0.260 428 G HA3 -0.354 3.606 3.960 0.000 0.000 0.260 428 G C 0.086 174.987 174.900 0.002 0.000 0.986 428 G CA 0.926 46.027 45.100 0.002 0.000 0.683 428 G HN 0.435 nan 8.290 nan 0.000 0.527 429 Q N -0.986 118.817 119.800 0.006 0.000 2.274 429 Q HA 0.639 4.979 4.340 0.000 0.000 0.260 429 Q C -0.397 175.613 176.000 0.017 0.000 0.974 429 Q CA -1.023 54.785 55.803 0.007 0.000 0.876 429 Q CB 1.930 30.674 28.738 0.010 0.000 1.297 429 Q HN 0.235 nan 8.270 nan 0.000 0.446 430 L N 4.073 125.305 121.223 0.015 0.000 2.283 430 L HA 0.305 4.645 4.340 0.000 0.000 0.287 430 L C -1.367 175.565 176.870 0.104 0.000 1.073 430 L CA 0.277 55.143 54.840 0.043 0.000 0.822 430 L CB 0.265 42.312 42.059 -0.020 0.000 1.186 430 L HN 0.467 nan 8.230 nan 0.000 0.436 431 L N 5.508 126.809 121.223 0.130 0.000 2.296 431 L HA 0.559 4.899 4.340 0.000 0.000 0.286 431 L C 1.010 177.968 176.870 0.147 0.000 1.023 431 L CA -0.638 54.271 54.840 0.116 0.000 0.812 431 L CB 1.325 43.410 42.059 0.043 0.000 1.223 431 L HN 0.714 nan 8.230 nan 0.000 0.421 432 G N 2.678 111.538 108.800 0.101 0.000 2.611 432 G HA2 0.217 4.177 3.960 0.000 0.000 0.273 432 G HA3 0.217 4.177 3.960 0.000 0.000 0.273 432 G C -1.801 172.893 174.900 -0.343 0.000 1.305 432 G CA -0.803 44.109 45.100 -0.314 0.000 1.010 432 G HN 0.467 nan 8.290 nan 0.000 0.509 433 P HA -0.079 nan 4.420 nan 0.000 0.215 433 P C 1.337 178.528 177.300 -0.181 0.000 1.153 433 P CA 1.553 64.475 63.100 -0.298 0.000 0.853 433 P CB 0.058 31.571 31.700 -0.311 0.000 0.788 434 D N -1.601 118.698 120.400 -0.168 0.000 2.350 434 D HA -0.032 4.609 4.640 0.000 0.000 0.216 434 D C 1.581 177.838 176.300 -0.071 0.000 0.968 434 D CA 1.290 55.229 54.000 -0.102 0.000 0.894 434 D CB -0.931 39.817 40.800 -0.086 0.000 0.909 434 D HN 0.311 nan 8.370 nan 0.000 0.520 435 G N -0.094 108.662 108.800 -0.072 0.000 2.232 435 G HA2 -0.153 3.807 3.960 0.000 0.000 0.226 435 G HA3 -0.153 3.807 3.960 0.000 0.000 0.226 435 G C 0.473 175.361 174.900 -0.020 0.000 0.996 435 G CA 0.254 45.330 45.100 -0.041 0.000 0.626 435 G HN 0.845 nan 8.290 nan 0.000 0.509 436 A N 1.801 124.610 122.820 -0.017 0.000 2.354 436 A HA 0.727 5.047 4.320 0.000 0.000 0.269 436 A C -1.562 176.038 177.584 0.026 0.000 1.109 436 A CA -0.905 51.133 52.037 0.001 0.000 0.800 436 A CB 0.398 19.396 19.000 -0.003 0.000 1.045 436 A HN 0.210 nan 8.150 nan 0.000 0.489 437 P HA 0.034 nan 4.420 nan 0.000 0.265 437 P C -0.301 177.026 177.300 0.045 0.000 1.187 437 P CA -0.121 63.001 63.100 0.037 0.000 0.766 437 P CB 0.275 31.985 31.700 0.017 0.000 0.820 438 L N 2.799 124.053 121.223 0.052 0.000 2.500 438 L HA 0.283 4.623 4.340 0.000 0.000 0.272 438 L C 0.040 176.900 176.870 -0.016 0.000 1.149 438 L CA -0.035 54.810 54.840 0.009 0.000 0.897 438 L CB -0.631 41.359 42.059 -0.116 0.000 1.178 438 L HN 0.429 nan 8.230 nan 0.000 0.473 439 A N 6.922 129.744 122.820 0.004 0.000 2.289 439 A HA 0.583 4.903 4.320 0.000 0.000 0.298 439 A C -0.756 176.869 177.584 0.069 0.000 1.208 439 A CA -0.484 51.566 52.037 0.021 0.000 0.845 439 A CB 0.323 19.345 19.000 0.036 0.000 1.125 439 A HN 0.819 nan 8.150 nan 0.000 0.517 440 L N 3.548 124.768 121.223 -0.005 0.000 2.446 440 L HA 0.559 4.899 4.340 0.000 0.000 0.268 440 L C -0.625 176.087 176.870 -0.263 0.000 0.975 440 L CA -0.379 54.420 54.840 -0.068 0.000 0.848 440 L CB 1.253 43.233 42.059 -0.132 0.000 1.225 440 L HN 0.870 nan 8.230 nan 0.000 0.410 441 R N 4.184 124.538 120.500 -0.243 0.000 2.494 441 R HA 0.503 4.843 4.340 0.000 0.000 0.305 441 R C -1.469 174.683 176.300 -0.246 0.000 0.959 441 R CA -0.526 55.448 56.100 -0.211 0.000 0.864 441 R CB 1.769 32.047 30.300 -0.036 0.000 1.159 441 R HN 0.328 nan 8.270 nan 0.000 0.446 442 F N 3.333 123.302 119.950 0.032 0.000 2.404 442 F HA 0.230 4.757 4.527 0.001 0.000 0.358 442 F C 0.258 176.109 175.800 0.085 0.000 1.120 442 F CA -0.876 57.151 58.000 0.045 0.000 1.144 442 F CB 0.674 39.675 39.000 0.001 0.000 1.133 442 F HN 0.232 nan 8.300 nan 0.000 0.495 443 L N 5.814 127.203 121.223 0.276 0.000 2.315 443 L HA 0.479 4.819 4.340 0.000 0.000 0.283 443 L C -1.098 175.968 176.870 0.326 0.000 1.089 443 L CA -0.175 54.817 54.840 0.253 0.000 0.833 443 L CB 0.375 42.546 42.059 0.186 0.000 1.170 443 L HN 0.583 nan 8.230 nan 0.000 0.442 444 L N 5.362 126.747 121.223 0.269 0.000 2.385 444 L HA 0.517 4.857 4.340 0.000 0.000 0.273 444 L C -0.202 176.700 176.870 0.052 0.000 0.990 444 L CA -0.448 54.488 54.840 0.160 0.000 0.821 444 L CB 1.505 43.632 42.059 0.113 0.000 1.279 444 L HN 0.639 nan 8.230 nan 0.000 0.412 445 R N 3.450 123.793 120.500 -0.262 0.000 2.458 445 R HA 0.105 4.445 4.340 0.000 0.000 0.303 445 R C -0.318 175.909 176.300 -0.121 0.000 1.013 445 R CA 0.012 55.918 56.100 -0.323 0.000 1.026 445 R CB 0.321 30.234 30.300 -0.645 0.000 0.948 445 R HN 0.697 nan 8.270 nan 0.000 0.417 446 Q N 1.505 121.277 119.800 -0.046 0.000 2.304 446 Q HA 0.017 4.357 4.340 0.000 0.000 0.301 446 Q C 1.029 177.005 176.000 -0.040 0.000 1.063 446 Q CA 1.450 57.241 55.803 -0.020 0.000 0.947 446 Q CB 0.717 29.456 28.738 0.002 0.000 1.201 446 Q HN 1.004 nan 8.270 nan 0.000 0.389 447 G N 2.572 111.356 108.800 -0.027 0.000 2.234 447 G HA2 -0.242 3.718 3.960 0.000 0.000 0.235 447 G HA3 -0.242 3.718 3.960 0.000 0.000 0.235 447 G C 0.016 174.895 174.900 -0.035 0.000 0.997 447 G CA 0.042 45.125 45.100 -0.029 0.000 0.623 447 G HN 0.692 nan 8.290 nan 0.000 0.514 448 D N 1.930 122.301 120.400 -0.049 0.000 2.608 448 D HA 0.439 5.079 4.640 0.000 0.000 0.224 448 D C 2.001 178.298 176.300 -0.005 0.000 1.123 448 D CA 0.649 54.623 54.000 -0.043 0.000 1.030 448 D CB -0.061 40.692 40.800 -0.077 0.000 1.093 448 D HN 0.393 nan 8.370 nan 0.000 0.497 449 S N 0.931 116.633 115.700 0.003 0.000 2.402 449 S HA -0.098 4.372 4.470 0.000 0.000 0.229 449 S C 0.891 175.515 174.600 0.039 0.000 1.021 449 S CA 0.195 58.405 58.200 0.017 0.000 0.974 449 S CB 0.130 63.337 63.200 0.011 0.000 0.800 449 S HN 0.334 nan 8.310 nan 0.000 0.484 453 T N 1.099 115.675 114.554 0.037 0.000 2.684 453 T HA -0.116 4.234 4.350 0.000 0.000 0.267 453 T C 1.699 176.421 174.700 0.038 0.000 1.036 453 T CA 1.877 63.997 62.100 0.033 0.000 1.148 453 T CB -0.270 68.621 68.868 0.038 0.000 0.863 453 T HN 0.188 nan 8.240 nan 0.000 0.436 454 V N 1.513 121.478 119.914 0.085 0.000 2.287 454 V HA -0.149 3.971 4.120 0.000 0.000 0.248 454 V C 2.493 178.587 176.094 -0.000 0.000 1.053 454 V CA 1.626 63.989 62.300 0.105 0.000 1.027 454 V CB -0.685 31.302 31.823 0.274 0.000 0.646 454 V HN 0.441 nan 8.190 nan 0.000 0.447 455 L N -0.654 120.492 121.223 -0.127 0.000 2.156 455 L HA -0.137 4.203 4.340 0.000 0.000 0.208 455 L C 2.532 179.302 176.870 -0.167 0.000 1.095 455 L CA 1.287 55.912 54.840 -0.359 0.000 0.770 455 L CB -0.580 41.097 42.059 -0.636 0.000 0.914 455 L HN 0.382 nan 8.230 nan 0.000 0.439 456 E N 0.527 120.689 120.200 -0.063 0.000 2.058 456 E HA -0.239 4.111 4.350 0.000 0.000 0.194 456 E C 2.254 178.868 176.600 0.024 0.000 0.997 456 E CA 1.411 57.808 56.400 -0.005 0.000 0.801 456 E CB -0.089 29.617 29.700 0.010 0.000 0.746 456 E HN 0.459 nan 8.360 nan 0.000 0.450 457 I N 0.164 120.756 120.570 0.037 0.000 2.142 457 I HA -0.284 3.886 4.170 0.000 0.000 0.240 457 I C 2.435 178.618 176.117 0.109 0.000 1.078 457 I CA 1.022 62.368 61.300 0.077 0.000 1.343 457 I CB -0.374 37.668 38.000 0.070 0.000 1.046 457 I HN 0.176 nan 8.210 nan 0.000 0.405 458 Y N 2.091 122.337 120.300 -0.091 0.000 2.151 458 Y HA -0.293 4.258 4.550 0.000 0.000 0.284 458 Y C 2.717 178.637 175.900 0.033 0.000 1.166 458 Y CA 1.864 59.924 58.100 -0.066 0.000 1.163 458 Y CB -1.080 37.325 38.460 -0.092 0.000 0.974 458 Y HN 0.114 nan 8.280 nan 0.000 0.511 459 T N 0.796 115.345 114.554 -0.009 0.000 2.759 459 T HA -0.192 4.158 4.350 0.000 0.000 0.269 459 T C 2.021 176.717 174.700 -0.007 0.000 1.042 459 T CA 1.657 63.752 62.100 -0.008 0.000 1.140 459 T CB -0.180 68.728 68.868 0.067 0.000 0.864 459 T HN 0.349 nan 8.240 nan 0.000 0.455 460 R N 0.676 121.189 120.500 0.022 0.000 2.081 460 R HA -0.006 4.334 4.340 0.000 0.000 0.235 460 R C 2.784 179.091 176.300 0.012 0.000 1.131 460 R CA 1.330 57.442 56.100 0.020 0.000 0.960 460 R CB -0.420 29.900 30.300 0.034 0.000 0.856 460 R HN 0.378 nan 8.270 nan 0.000 0.436 461 A N 1.107 123.946 122.820 0.031 0.000 1.898 461 A HA -0.092 4.228 4.320 0.000 0.000 0.216 461 A C 2.175 179.766 177.584 0.012 0.000 1.181 461 A CA 0.977 53.040 52.037 0.044 0.000 0.620 461 A CB -0.456 18.620 19.000 0.127 0.000 0.819 461 A HN 0.162 nan 8.150 nan 0.000 0.442 462 L N -0.621 120.570 121.223 -0.054 0.000 2.083 462 L HA -0.203 4.137 4.340 0.000 0.000 0.209 462 L C 2.491 179.329 176.870 -0.053 0.000 1.083 462 L CA 1.521 56.307 54.840 -0.089 0.000 0.752 462 L CB -0.624 41.317 42.059 -0.195 0.000 0.899 462 L HN 0.460 nan 8.230 nan 0.000 0.433 463 E N -0.012 120.166 120.200 -0.037 0.000 2.160 463 E HA -0.214 4.137 4.350 0.000 0.000 0.195 463 E C 2.259 178.849 176.600 -0.016 0.000 0.991 463 E CA 0.843 57.230 56.400 -0.023 0.000 0.810 463 E CB -0.033 29.660 29.700 -0.011 0.000 0.742 463 E HN 0.399 nan 8.360 nan 0.000 0.466 464 R N 0.166 120.660 120.500 -0.010 0.000 2.237 464 R HA -0.035 4.306 4.340 0.000 0.000 0.219 464 R C 1.830 178.127 176.300 -0.005 0.000 1.080 464 R CA 0.604 56.701 56.100 -0.006 0.000 0.995 464 R CB -0.010 30.288 30.300 -0.002 0.000 0.875 464 R HN 0.226 nan 8.270 nan 0.000 0.462 465 L N -0.760 120.456 121.223 -0.011 0.000 2.592 465 L HA 0.196 4.536 4.340 0.000 0.000 0.227 465 L C 1.136 177.988 176.870 -0.029 0.000 1.127 465 L CA 0.354 55.184 54.840 -0.017 0.000 0.884 465 L CB 0.325 42.370 42.059 -0.023 0.000 1.065 465 L HN 0.376 nan 8.230 nan 0.000 0.457 466 G N 0.924 109.709 108.800 -0.026 0.000 2.157 466 G HA2 -0.265 3.695 3.960 0.000 0.000 0.248 466 G HA3 -0.265 3.695 3.960 0.000 0.000 0.248 466 G C 0.177 175.054 174.900 -0.039 0.000 0.979 466 G CA -0.301 44.784 45.100 -0.024 0.000 0.650 466 G HN 0.277 nan 8.290 nan 0.000 0.529 467 I N 1.506 122.041 120.570 -0.060 0.000 2.325 467 I HA 0.531 4.701 4.170 0.000 0.000 0.291 467 I C 0.925 177.007 176.117 -0.058 0.000 1.019 467 I CA -0.149 61.105 61.300 -0.078 0.000 1.302 467 I CB 1.698 39.628 38.000 -0.117 0.000 1.401 467 I HN 0.217 nan 8.210 nan 0.000 0.485 468 A N 6.444 129.237 122.820 -0.044 0.000 2.923 468 A HA 0.667 4.987 4.320 0.000 0.000 0.306 468 A C 0.554 178.115 177.584 -0.039 0.000 1.542 468 A CA -0.457 51.563 52.037 -0.029 0.000 1.225 468 A CB -0.343 18.648 19.000 -0.014 0.000 1.147 468 A HN 0.779 nan 8.150 nan 0.000 0.542 469 A N 2.182 124.973 122.820 -0.049 0.000 2.388 469 A HA 0.546 4.866 4.320 0.000 0.000 0.257 469 A C 0.268 177.854 177.584 0.004 0.000 1.095 469 A CA -0.098 51.890 52.037 -0.083 0.000 0.791 469 A CB 0.238 19.185 19.000 -0.088 0.000 1.029 469 A HN 0.784 nan 8.150 nan 0.000 0.489 470 Q N 1.099 120.889 119.800 -0.016 0.000 2.365 470 Q HA 0.534 4.875 4.340 0.000 0.000 0.269 470 Q C -1.161 174.936 176.000 0.162 0.000 1.061 470 Q CA -0.471 55.370 55.803 0.063 0.000 0.816 470 Q CB 2.422 31.176 28.738 0.028 0.000 1.325 470 Q HN 0.718 nan 8.270 nan 0.000 0.446 471 I N 1.621 122.314 120.570 0.206 0.000 2.342 471 I HA 0.132 4.302 4.170 0.000 0.000 0.291 471 I C 0.215 176.421 176.117 0.147 0.000 1.010 471 I CA -0.087 61.356 61.300 0.237 0.000 1.308 471 I CB 0.876 38.974 38.000 0.164 0.000 1.400 471 I HN 0.563 nan 8.210 nan 0.000 0.488 472 E N 7.746 128.039 120.200 0.154 0.000 2.070 472 E HA 0.217 4.567 4.350 0.000 0.000 0.261 472 E C -0.847 175.829 176.600 0.127 0.000 0.926 472 E CA -0.662 55.809 56.400 0.118 0.000 0.760 472 E CB 0.711 30.475 29.700 0.107 0.000 1.133 472 E HN 0.435 nan 8.360 nan 0.000 0.420 473 K N 2.794 123.253 120.400 0.099 0.000 2.276 473 K HA 0.253 4.573 4.320 0.000 0.000 0.283 473 K C -0.120 176.533 176.600 0.088 0.000 1.044 473 K CA -0.379 55.961 56.287 0.087 0.000 0.944 473 K CB 1.416 33.952 32.500 0.059 0.000 1.012 473 K HN 0.361 nan 8.250 nan 0.000 0.472 474 V N -0.865 119.111 119.914 0.104 0.000 3.040 474 V HA 0.379 4.499 4.120 0.000 0.000 0.312 474 V C -0.635 175.513 176.094 0.089 0.000 1.115 474 V CA -1.288 61.076 62.300 0.107 0.000 0.998 474 V CB 1.831 33.743 31.823 0.148 0.000 1.042 474 V HN 0.808 nan 8.190 nan 0.000 0.433 475 D N 1.446 121.892 120.400 0.077 0.000 2.377 475 D HA 0.192 4.832 4.640 0.000 0.000 0.245 475 D C 0.757 177.110 176.300 0.088 0.000 1.196 475 D CA -0.272 53.763 54.000 0.059 0.000 0.962 475 D CB 0.246 41.072 40.800 0.044 0.000 1.127 475 D HN 0.435 nan 8.370 nan 0.000 0.471 476 N N 0.053 118.789 118.700 0.060 0.000 2.149 476 N HA -0.160 4.580 4.740 0.000 0.000 0.188 476 N C 1.672 177.250 175.510 0.113 0.000 1.019 476 N CA 1.799 54.898 53.050 0.081 0.000 0.857 476 N CB -0.729 37.781 38.487 0.038 0.000 0.997 476 N HN 0.643 nan 8.380 nan 0.000 0.426 477 A N 1.246 124.112 122.820 0.077 0.000 1.873 477 A HA -0.133 4.187 4.320 0.000 0.000 0.215 477 A C 2.152 179.781 177.584 0.075 0.000 1.186 477 A CA 1.116 53.193 52.037 0.066 0.000 0.616 477 A CB -0.354 18.673 19.000 0.045 0.000 0.823 477 A HN 0.150 nan 8.150 nan 0.000 0.442 478 Q N -1.613 118.238 119.800 0.085 0.000 2.124 478 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 478 Q C 1.901 177.958 176.000 0.095 0.000 0.977 478 Q CA 1.697 57.548 55.803 0.080 0.000 0.850 478 Q CB -0.629 28.158 28.738 0.082 0.000 0.901 478 Q HN 0.840 nan 8.270 nan 0.000 0.429 479 Y N 1.801 122.114 120.300 0.022 0.000 2.145 479 Y HA -0.238 4.312 4.550 0.001 0.000 0.286 479 Y C 2.328 178.236 175.900 0.013 0.000 1.145 479 Y CA 2.044 60.154 58.100 0.016 0.000 1.148 479 Y CB -0.311 38.152 38.460 0.004 0.000 0.981 479 Y HN 0.082 nan 8.280 nan 0.000 0.507 480 T N 0.524 115.150 114.554 0.120 0.000 2.684 480 T HA -0.264 4.086 4.350 0.000 0.000 0.267 480 T C 2.103 176.787 174.700 -0.026 0.000 1.036 480 T CA 1.665 63.789 62.100 0.040 0.000 1.148 480 T CB -0.893 68.016 68.868 0.068 0.000 0.863 480 T HN 0.493 nan 8.240 nan 0.000 0.436 481 A N 2.008 124.826 122.820 -0.004 0.000 1.877 481 A HA -0.139 4.181 4.320 0.000 0.000 0.216 481 A C 2.432 180.001 177.584 -0.024 0.000 1.186 481 A CA 1.240 53.274 52.037 -0.006 0.000 0.620 481 A CB -0.420 18.587 19.000 0.011 0.000 0.822 481 A HN 0.262 nan 8.150 nan 0.000 0.443 482 R N -0.528 119.942 120.500 -0.049 0.000 2.081 482 R HA -0.075 4.265 4.340 0.000 0.000 0.235 482 R C 2.119 178.408 176.300 -0.018 0.000 1.131 482 R CA 1.456 57.537 56.100 -0.032 0.000 0.960 482 R CB -1.063 29.216 30.300 -0.036 0.000 0.856 482 R HN 0.441 nan 8.270 nan 0.000 0.436 483 V N 1.233 121.041 119.914 -0.177 0.000 2.358 483 V HA -0.189 3.931 4.120 0.000 0.000 0.246 483 V C 2.545 178.644 176.094 0.009 0.000 1.047 483 V CA 1.788 64.006 62.300 -0.137 0.000 1.035 483 V CB -0.777 30.812 31.823 -0.389 0.000 0.658 483 V HN 0.319 nan 8.190 nan 0.000 0.452 484 A N -0.311 122.497 122.820 -0.020 0.000 1.972 484 A HA -0.196 4.124 4.320 0.000 0.000 0.219 484 A C 2.039 179.635 177.584 0.020 0.000 1.169 484 A CA 1.581 53.622 52.037 0.007 0.000 0.635 484 A CB -0.352 18.648 19.000 0.000 0.000 0.810 484 A HN 0.647 nan 8.150 nan 0.000 0.446 485 E N -0.629 119.583 120.200 0.020 0.000 2.489 485 E HA 0.259 4.609 4.350 0.000 0.000 0.193 485 E C -0.231 176.376 176.600 0.012 0.000 1.057 485 E CA -0.035 56.372 56.400 0.013 0.000 0.866 485 E CB -0.078 29.625 29.700 0.006 0.000 0.916 485 E HN 0.528 nan 8.360 nan 0.000 0.500 486 L N 1.479 122.742 121.223 0.067 0.000 3.843 486 L HA -0.203 4.137 4.340 0.000 0.000 0.411 486 L C -0.019 176.756 176.870 -0.158 0.000 1.205 486 L CA 0.208 55.056 54.840 0.013 0.000 0.945 486 L CB -1.330 40.682 42.059 -0.078 0.000 1.929 486 L HN 0.134 nan 8.230 nan 0.000 0.934 487 D N 1.294 121.711 120.400 0.028 0.000 2.564 487 D HA 0.490 5.131 4.640 0.000 0.000 0.226 487 D C -0.256 176.096 176.300 0.088 0.000 1.149 487 D CA -0.051 53.940 54.000 -0.015 0.000 0.994 487 D CB 0.011 40.821 40.800 0.017 0.000 1.029 487 D HN 0.216 nan 8.370 nan 0.000 0.517 488 F N -0.529 119.389 119.950 -0.054 0.000 2.719 488 F HA 0.414 4.942 4.527 0.001 0.000 0.309 488 F C -0.075 175.660 175.800 -0.108 0.000 1.138 488 F CA -0.958 57.002 58.000 -0.066 0.000 0.943 488 F CB 0.637 39.598 39.000 -0.065 0.000 1.304 488 F HN -0.239 nan 8.300 nan 0.000 0.445 489 D N 0.961 121.366 120.400 0.008 0.000 2.355 489 D HA 0.265 4.905 4.640 0.000 0.000 0.233 489 D C -0.120 176.074 176.300 -0.177 0.000 0.997 489 D CA 1.519 55.322 54.000 -0.329 0.000 0.920 489 D CB 0.294 40.850 40.800 -0.406 0.000 1.063 489 D HN 0.317 nan 8.370 nan 0.000 0.465 490 L N -0.817 120.445 121.223 0.065 0.000 2.371 490 L HA 0.531 4.871 4.340 0.000 0.000 0.262 490 L C -0.275 176.765 176.870 0.282 0.000 1.006 490 L CA -0.308 54.661 54.840 0.215 0.000 0.818 490 L CB 2.566 44.737 42.059 0.187 0.000 1.354 490 L HN -0.172 nan 8.230 nan 0.000 0.415 491 T N 1.557 116.219 114.554 0.179 0.000 2.853 491 T HA 0.600 4.951 4.350 0.000 0.000 0.311 491 T C -2.907 171.941 174.700 0.245 0.000 1.307 491 T CA -1.384 60.792 62.100 0.126 0.000 1.019 491 T CB 2.104 70.786 68.868 -0.311 0.000 1.264 491 T HN 0.169 nan 8.240 nan 0.000 0.497 492 P HA 0.452 nan 4.420 nan 0.000 0.269 492 P C -1.522 175.845 177.300 0.113 0.000 1.215 492 P CA -0.053 63.127 63.100 0.132 0.000 0.780 492 P CB 0.187 31.930 31.700 0.072 0.000 0.898 493 F N 2.101 121.933 119.950 -0.196 0.000 2.615 493 F HA 0.622 5.149 4.527 0.000 0.000 0.312 493 F C -1.148 174.538 175.800 -0.190 0.000 1.119 493 F CA -0.886 57.022 58.000 -0.152 0.000 0.979 493 F CB 1.799 40.732 39.000 -0.111 0.000 1.266 493 F HN 0.086 nan 8.300 nan 0.000 0.444 494 R N 4.259 124.287 120.500 -0.786 0.000 2.538 494 R HA 0.671 5.011 4.340 0.000 0.000 0.292 494 R C -2.136 173.596 176.300 -0.947 0.000 1.008 494 R CA -0.700 54.984 56.100 -0.694 0.000 0.896 494 R CB 1.443 31.514 30.300 -0.382 0.000 1.187 494 R HN 0.686 nan 8.270 nan 0.000 0.440 495 R N 2.620 122.650 120.500 -0.784 0.000 2.409 495 R HA 0.408 4.749 4.340 0.000 0.000 0.313 495 R C -1.336 174.776 176.300 -0.313 0.000 0.953 495 R CA -0.449 55.295 56.100 -0.592 0.000 0.849 495 R CB 1.064 31.105 30.300 -0.432 0.000 1.171 495 R HN 0.669 nan 8.270 nan 0.000 0.458 496 D N 4.852 125.084 120.400 -0.280 0.000 2.256 496 D HA 0.305 4.945 4.640 0.000 0.000 0.250 496 D C -0.264 175.988 176.300 -0.079 0.000 1.093 496 D CA -0.023 53.888 54.000 -0.149 0.000 0.882 496 D CB 1.449 42.180 40.800 -0.114 0.000 1.185 496 D HN 0.377 nan 8.370 nan 0.000 0.437 497 L N 1.116 122.328 121.223 -0.019 0.000 2.370 497 L HA 0.322 4.662 4.340 0.000 0.000 0.266 497 L C 0.585 177.531 176.870 0.128 0.000 1.002 497 L CA -0.809 54.079 54.840 0.080 0.000 0.818 497 L CB 2.037 44.063 42.059 -0.055 0.000 1.325 497 L HN 0.331 nan 8.230 nan 0.000 0.418 498 S N 1.556 117.383 115.700 0.211 0.000 2.693 498 S HA 0.475 4.946 4.470 0.000 0.000 0.276 498 S C 0.680 175.438 174.600 0.263 0.000 1.192 498 S CA -0.748 57.565 58.200 0.188 0.000 0.994 498 S CB 1.036 64.324 63.200 0.146 0.000 1.012 498 S HN 0.593 nan 8.310 nan 0.000 0.550 499 L N 1.086 122.421 121.223 0.188 0.000 2.610 499 L HA 0.171 4.511 4.340 0.000 0.000 0.232 499 L C 0.670 177.614 176.870 0.123 0.000 1.149 499 L CA 0.202 55.145 54.840 0.173 0.000 0.872 499 L CB -0.320 41.808 42.059 0.115 0.000 0.992 499 L HN 0.586 nan 8.230 nan 0.000 0.447 500 S N 0.216 115.991 115.700 0.124 0.000 2.139 500 S HA 0.292 4.762 4.470 0.000 0.000 0.183 500 S C -2.245 172.418 174.600 0.106 0.000 1.473 500 S CA -0.924 57.327 58.200 0.085 0.000 1.263 500 S CB 0.434 63.670 63.200 0.061 0.000 1.170 500 S HN 0.032 nan 8.310 nan 0.000 0.430 501 P HA 0.389 nan 4.420 nan 0.000 0.269 501 P C 0.416 177.770 177.300 0.091 0.000 1.209 501 P CA 0.171 63.380 63.100 0.180 0.000 0.776 501 P CB 0.957 32.833 31.700 0.294 0.000 0.876 502 G N 1.329 110.165 108.800 0.059 0.000 3.195 502 G HA2 0.119 4.079 3.960 0.000 0.000 0.217 502 G HA3 0.119 4.079 3.960 0.000 0.000 0.217 502 G C 0.718 175.601 174.900 -0.028 0.000 1.166 502 G CA -0.357 44.749 45.100 0.012 0.000 0.812 502 G HN 0.315 nan 8.290 nan 0.000 0.617 503 N N 1.200 119.869 118.700 -0.052 0.000 2.272 503 N HA -0.113 4.627 4.740 0.000 0.000 0.185 503 N C 2.110 177.522 175.510 -0.163 0.000 1.014 503 N CA 1.341 54.342 53.050 -0.081 0.000 0.870 503 N CB -0.069 38.377 38.487 -0.068 0.000 0.975 503 N HN 0.697 nan 8.380 nan 0.000 0.433 504 E N 1.287 121.347 120.200 -0.233 0.000 2.209 504 E HA -0.214 4.136 4.350 0.000 0.000 0.196 504 E C 1.102 177.214 176.600 -0.813 0.000 0.993 504 E CA 0.988 57.086 56.400 -0.503 0.000 0.819 504 E CB -0.355 29.019 29.700 -0.544 0.000 0.745 504 E HN 0.302 nan 8.360 nan 0.000 0.477 505 Q N 0.841 120.375 119.800 -0.443 0.000 2.181 505 Q HA -0.087 4.253 4.340 0.000 0.000 0.205 505 Q C 2.189 178.057 176.000 -0.220 0.000 0.980 505 Q CA 1.235 56.890 55.803 -0.246 0.000 0.862 505 Q CB -0.454 28.393 28.738 0.181 0.000 0.905 505 Q HN 0.474 nan 8.270 nan 0.000 0.429 506 R N 0.048 120.443 120.500 -0.176 0.000 2.148 506 R HA 0.003 4.343 4.340 0.000 0.000 0.227 506 R C 2.293 178.510 176.300 -0.138 0.000 1.103 506 R CA 0.626 56.669 56.100 -0.097 0.000 0.983 506 R CB -0.159 30.102 30.300 -0.064 0.000 0.874 506 R HN 0.250 nan 8.270 nan 0.000 0.451 507 L N -0.799 120.259 121.223 -0.274 0.000 2.270 507 L HA -0.074 4.267 4.340 0.000 0.000 0.210 507 L C 1.693 178.488 176.870 -0.126 0.000 1.104 507 L CA 0.687 55.416 54.840 -0.185 0.000 0.804 507 L CB -0.262 41.669 42.059 -0.213 0.000 0.937 507 L HN 0.115 nan 8.230 nan 0.000 0.450 508 Y N -1.575 118.431 120.300 -0.490 0.000 2.314 508 Y HA -0.088 4.462 4.550 -0.000 0.000 0.294 508 Y C 1.434 176.876 175.900 -0.764 0.000 1.119 508 Y CA 0.132 57.677 58.100 -0.926 0.000 1.179 508 Y CB -0.547 36.836 38.460 -1.795 0.000 1.025 508 Y HN 0.198 nan 8.280 nan 0.000 0.541 509 W N -1.403 119.955 121.300 0.096 0.000 2.121 509 W HA 0.505 5.165 4.660 0.000 0.000 0.275 509 W C 1.064 177.544 176.519 -0.065 0.000 0.903 509 W CA -0.265 57.054 57.345 -0.042 0.000 1.253 509 W CB -0.116 29.301 29.460 -0.070 0.000 1.016 509 W HN -0.146 nan 8.180 nan 0.000 0.537 510 G N 0.681 109.541 108.800 0.101 0.000 2.503 510 G HA2 0.271 4.231 3.960 0.000 0.000 0.257 510 G HA3 0.271 4.231 3.960 0.000 0.000 0.257 510 G C 0.712 175.643 174.900 0.051 0.000 1.214 510 G CA -0.133 45.009 45.100 0.069 0.000 0.839 510 G HN -0.044 nan 8.290 nan 0.000 0.559 511 S N -0.058 115.672 115.700 0.050 0.000 2.368 511 S HA -0.193 4.277 4.470 0.000 0.000 0.225 511 S C 1.947 176.577 174.600 0.049 0.000 1.030 511 S CA 1.752 59.977 58.200 0.041 0.000 0.999 511 S CB -0.462 62.764 63.200 0.044 0.000 0.844 511 S HN 0.830 nan 8.310 nan 0.000 0.459 512 H N 1.950 121.016 119.070 -0.006 0.000 2.319 512 H HA -0.090 4.466 4.556 0.000 0.000 0.299 512 H C 2.277 177.598 175.328 -0.012 0.000 1.092 512 H CA 2.088 58.131 56.048 -0.009 0.000 1.302 512 H CB -0.385 29.370 29.762 -0.012 0.000 1.373 512 H HN 0.423 nan 8.280 nan 0.000 0.497 513 S N -0.031 115.678 115.700 0.014 0.000 2.419 513 S HA -0.157 4.313 4.470 0.000 0.000 0.235 513 S C 2.406 176.960 174.600 -0.078 0.000 1.019 513 S CA 0.850 59.027 58.200 -0.039 0.000 0.982 513 S CB -0.757 62.447 63.200 0.006 0.000 0.789 513 S HN 0.596 nan 8.310 nan 0.000 0.490 514 A N 1.681 124.463 122.820 -0.064 0.000 1.978 514 A HA 0.164 4.484 4.320 0.000 0.000 0.220 514 A C 2.219 179.755 177.584 -0.081 0.000 1.170 514 A CA 1.483 53.484 52.037 -0.059 0.000 0.636 514 A CB -1.444 17.529 19.000 -0.045 0.000 0.810 514 A HN 0.729 nan 8.150 nan 0.000 0.448 515 G N -1.638 107.083 108.800 -0.132 0.000 3.141 515 G HA2 0.305 4.265 3.960 0.000 0.000 0.218 515 G HA3 0.305 4.265 3.960 0.000 0.000 0.218 515 G C 0.293 175.107 174.900 -0.142 0.000 1.170 515 G CA -0.189 44.831 45.100 -0.133 0.000 0.769 515 G HN 0.365 nan 8.290 nan 0.000 0.546 516 Q N 0.844 120.560 119.800 -0.140 0.000 2.256 516 Q HA 0.371 4.711 4.340 0.000 0.000 0.257 516 Q C -2.589 173.381 176.000 -0.050 0.000 0.936 516 Q CA -2.539 53.199 55.803 -0.109 0.000 0.903 516 Q CB 1.944 30.617 28.738 -0.109 0.000 1.263 516 Q HN 0.037 nan 8.270 nan 0.000 0.440 517 P HA 0.158 nan 4.420 nan 0.000 0.271 517 P C 0.608 177.907 177.300 -0.002 0.000 1.218 517 P CA 0.377 63.469 63.100 -0.013 0.000 0.780 517 P CB 0.599 32.293 31.700 -0.010 0.000 0.901 518 G N 0.753 109.559 108.800 0.009 0.000 2.184 518 G HA2 -0.267 3.693 3.960 0.000 0.000 0.264 518 G HA3 -0.267 3.693 3.960 0.000 0.000 0.264 518 G C 0.553 175.465 174.900 0.019 0.000 0.975 518 G CA 0.411 45.520 45.100 0.014 0.000 0.642 518 G HN 0.822 nan 8.290 nan 0.000 0.536 519 T N 0.128 114.693 114.554 0.018 0.000 2.937 519 T HA 0.302 4.652 4.350 0.000 0.000 0.316 519 T C 1.925 176.648 174.700 0.039 0.000 1.079 519 T CA 0.475 62.587 62.100 0.020 0.000 1.131 519 T CB 0.347 69.217 68.868 0.003 0.000 1.000 519 T HN 0.234 nan 8.240 nan 0.000 0.549 520 R N 2.718 123.241 120.500 0.039 0.000 2.235 520 R HA 0.025 4.365 4.340 0.000 0.000 0.213 520 R C 0.894 177.225 176.300 0.052 0.000 1.059 520 R CA 0.213 56.334 56.100 0.036 0.000 0.997 520 R CB -0.752 29.571 30.300 0.039 0.000 0.884 520 R HN 0.505 nan 8.270 nan 0.000 0.462 521 N N 1.942 120.659 118.700 0.029 0.000 3.050 521 N HA 0.049 4.790 4.740 0.000 0.000 0.289 521 N C -0.139 175.399 175.510 0.046 0.000 1.209 521 N CA 0.102 53.163 53.050 0.017 0.000 1.154 521 N CB -0.287 38.193 38.487 -0.011 0.000 1.444 521 N HN 0.107 nan 8.380 nan 0.000 0.529 525 A N 0.490 123.150 122.820 -0.267 0.000 2.524 525 A HA 0.694 5.014 4.320 0.000 0.000 0.250 525 A C 0.706 178.235 177.584 -0.091 0.000 1.078 525 A CA 0.826 52.655 52.037 -0.347 0.000 0.761 525 A CB 0.442 19.097 19.000 -0.574 0.000 1.012 525 A HN 1.888 nan 8.150 nan 0.000 0.500 526 A N 2.633 125.445 122.820 -0.014 0.000 2.684 526 A HA 0.607 4.927 4.320 0.000 0.000 0.289 526 A C -0.323 177.279 177.584 0.029 0.000 1.139 526 A CA 0.349 52.392 52.037 0.011 0.000 0.793 526 A CB 0.423 19.431 19.000 0.013 0.000 1.334 526 A HN 1.940 nan 8.150 nan 0.000 0.408 527 S N 2.997 118.704 115.700 0.012 0.000 2.548 527 S HA 0.717 5.188 4.470 0.000 0.000 0.276 527 S C -2.521 172.052 174.600 -0.045 0.000 1.129 527 S CA -1.136 57.062 58.200 -0.004 0.000 0.931 527 S CB 1.826 65.019 63.200 -0.011 0.000 1.068 527 S HN 0.127 nan 8.310 nan 0.000 0.480 528 P HA -0.014 nan 4.420 nan 0.000 0.218 528 P C 1.466 178.555 177.300 -0.352 0.000 1.148 528 P CA 1.674 64.750 63.100 -0.040 0.000 0.822 528 P CB 0.042 31.828 31.700 0.144 0.000 0.784 529 A N -0.683 121.817 122.820 -0.533 0.000 1.877 529 A HA -0.195 4.125 4.320 0.000 0.000 0.216 529 A C 2.193 179.447 177.584 -0.550 0.000 1.186 529 A CA 1.496 52.937 52.037 -0.993 0.000 0.620 529 A CB -1.597 17.054 19.000 -0.582 0.000 0.822 529 A HN 0.105 nan 8.150 nan 0.000 0.443 530 I N -0.015 120.386 120.570 -0.282 0.000 2.127 530 I HA -0.269 3.901 4.170 0.000 0.000 0.241 530 I C 1.984 178.030 176.117 -0.119 0.000 1.075 530 I CA 1.673 62.877 61.300 -0.158 0.000 1.334 530 I CB -0.506 37.454 38.000 -0.066 0.000 1.040 530 I HN 0.265 nan 8.210 nan 0.000 0.405 531 D N 1.302 121.641 120.400 -0.103 0.000 2.123 531 D HA -0.085 4.555 4.640 0.000 0.000 0.196 531 D C 1.198 177.456 176.300 -0.071 0.000 0.992 531 D CA 1.206 55.175 54.000 -0.052 0.000 0.833 531 D CB -0.387 40.398 40.800 -0.025 0.000 0.954 531 D HN 0.347 nan 8.370 nan 0.000 0.455 535 D N 2.357 122.756 120.400 -0.001 0.000 2.104 535 D HA -0.068 4.573 4.640 0.000 0.000 0.194 535 D C 1.222 177.527 176.300 0.008 0.000 0.994 535 D CA 1.183 55.187 54.000 0.006 0.000 0.830 535 D CB -0.062 40.747 40.800 0.015 0.000 0.959 535 D HN 0.152 nan 8.370 nan 0.000 0.452 539 A N 0.916 123.736 122.820 0.001 0.000 2.132 539 A HA 0.543 4.864 4.320 0.000 0.000 0.213 539 A C 1.241 178.826 177.584 0.001 0.000 1.154 539 A CA 0.722 52.760 52.037 0.002 0.000 0.753 539 A CB -0.237 18.766 19.000 0.006 0.000 0.826 539 A HN 0.275 nan 8.150 nan 0.000 0.469 540 A N 0.644 123.464 122.820 -0.001 0.000 2.546 540 A HA 0.355 4.675 4.320 0.000 0.000 0.243 540 A C 1.260 178.843 177.584 -0.002 0.000 1.063 540 A CA 0.869 52.905 52.037 -0.002 0.000 0.757 540 A CB -0.160 18.835 19.000 -0.007 0.000 0.991 540 A HN 0.793 nan 8.150 nan 0.000 0.503 541 T N -0.996 113.558 114.554 -0.001 0.000 3.044 541 T HA 0.337 4.687 4.350 0.000 0.000 0.260 541 T C 0.497 175.196 174.700 -0.001 0.000 1.019 541 T CA 0.556 62.656 62.100 -0.000 0.000 0.921 541 T CB -0.500 68.369 68.868 0.000 0.000 1.053 541 T HN 1.129 nan 8.240 nan 0.000 0.533 542 T N -1.886 112.668 114.554 -0.001 0.000 2.906 542 T HA 0.539 4.889 4.350 0.000 0.000 0.295 542 T C 0.496 175.194 174.700 -0.003 0.000 1.075 542 T CA -0.760 61.340 62.100 -0.001 0.000 1.005 542 T CB 2.320 71.187 68.868 -0.000 0.000 1.136 542 T HN -0.221 nan 8.240 nan 0.000 0.498 543 E N 0.868 121.066 120.200 -0.003 0.000 2.077 543 E HA -0.123 4.227 4.350 0.000 0.000 0.193 543 E C 1.474 178.070 176.600 -0.007 0.000 0.989 543 E CA 1.380 57.777 56.400 -0.005 0.000 0.800 543 E CB -0.272 29.427 29.700 -0.003 0.000 0.746 543 E HN 0.693 nan 8.360 nan 0.000 0.452 544 D N 0.468 120.866 120.400 -0.004 0.000 2.116 544 D HA -0.189 4.451 4.640 0.000 0.000 0.193 544 D C 1.978 178.275 176.300 -0.005 0.000 0.998 544 D CA 1.419 55.417 54.000 -0.003 0.000 0.836 544 D CB -0.137 40.663 40.800 0.000 0.000 0.951 544 D HN 0.180 nan 8.370 nan 0.000 0.449 545 E N 0.026 120.223 120.200 -0.005 0.000 2.072 545 E HA -0.101 4.250 4.350 0.000 0.000 0.190 545 E C 1.937 178.530 176.600 -0.012 0.000 0.982 545 E CA 0.350 56.748 56.400 -0.005 0.000 0.803 545 E CB -0.372 29.327 29.700 -0.002 0.000 0.755 545 E HN 0.122 nan 8.360 nan 0.000 0.453 546 L N 0.511 121.725 121.223 -0.016 0.000 2.012 546 L HA -0.149 4.191 4.340 0.000 0.000 0.210 546 L C 2.161 179.006 176.870 -0.043 0.000 1.073 546 L CA 2.365 57.189 54.840 -0.027 0.000 0.748 546 L CB -1.139 40.906 42.059 -0.023 0.000 0.891 546 L HN 0.182 nan 8.230 nan 0.000 0.431 547 T N -0.152 114.381 114.554 -0.035 0.000 2.746 547 T HA -0.146 4.204 4.350 0.000 0.000 0.267 547 T C 1.889 176.567 174.700 -0.038 0.000 1.039 547 T CA 1.400 63.475 62.100 -0.042 0.000 1.142 547 T CB -0.515 68.340 68.868 -0.023 0.000 0.866 547 T HN 0.537 nan 8.240 nan 0.000 0.444 548 A N 1.380 124.187 122.820 -0.021 0.000 1.902 548 A HA 0.168 4.488 4.320 0.000 0.000 0.217 548 A C 2.632 180.203 177.584 -0.022 0.000 1.181 548 A CA 1.831 53.861 52.037 -0.011 0.000 0.623 548 A CB -1.090 17.909 19.000 -0.001 0.000 0.818 548 A HN 0.502 nan 8.150 nan 0.000 0.443 549 A N -0.998 121.804 122.820 -0.030 0.000 1.902 549 A HA -0.063 4.257 4.320 0.000 0.000 0.217 549 A C 2.304 179.846 177.584 -0.069 0.000 1.181 549 A CA 2.267 54.282 52.037 -0.038 0.000 0.623 549 A CB -1.186 17.797 19.000 -0.028 0.000 0.818 549 A HN 0.438 nan 8.150 nan 0.000 0.443 550 T N -0.323 114.167 114.554 -0.106 0.000 2.737 550 T HA -0.111 4.239 4.350 0.000 0.000 0.265 550 T C 2.054 176.644 174.700 -0.183 0.000 1.038 550 T CA 1.391 63.366 62.100 -0.208 0.000 1.144 550 T CB -0.238 68.442 68.868 -0.313 0.000 0.866 550 T HN 0.496 nan 8.240 nan 0.000 0.434 551 R N 1.075 121.517 120.500 -0.096 0.000 2.091 551 R HA -0.036 4.304 4.340 0.000 0.000 0.238 551 R C 2.820 179.132 176.300 0.020 0.000 1.136 551 R CA 1.369 57.477 56.100 0.014 0.000 0.959 551 R CB -0.531 29.799 30.300 0.050 0.000 0.856 551 R HN 0.378 nan 8.270 nan 0.000 0.437 552 A N 1.312 124.115 122.820 -0.029 0.000 1.877 552 A HA -0.169 4.151 4.320 0.000 0.000 0.216 552 A C 2.107 179.633 177.584 -0.097 0.000 1.186 552 A CA 1.143 53.142 52.037 -0.063 0.000 0.620 552 A CB -0.517 18.453 19.000 -0.049 0.000 0.822 552 A HN 0.254 nan 8.150 nan 0.000 0.443 553 L N 0.399 121.570 121.223 -0.087 0.000 2.012 553 L HA -0.200 4.141 4.340 0.000 0.000 0.210 553 L C 1.976 178.790 176.870 -0.093 0.000 1.073 553 L CA 2.909 57.688 54.840 -0.102 0.000 0.748 553 L CB -0.780 41.243 42.059 -0.060 0.000 0.891 553 L HN 0.462 nan 8.230 nan 0.000 0.431 554 D N -0.720 119.698 120.400 0.030 0.000 2.123 554 D HA -0.267 4.374 4.640 0.000 0.000 0.196 554 D C 2.390 178.740 176.300 0.083 0.000 0.992 554 D CA 1.491 55.619 54.000 0.214 0.000 0.833 554 D CB -0.119 40.938 40.800 0.428 0.000 0.954 554 D HN 0.347 nan 8.370 nan 0.000 0.455 555 R N -0.319 120.083 120.500 -0.164 0.000 2.066 555 R HA -0.085 4.256 4.340 0.000 0.000 0.232 555 R C 2.215 178.281 176.300 -0.391 0.000 1.131 555 R CA 1.275 56.983 56.100 -0.653 0.000 0.955 555 R CB -0.228 29.682 30.300 -0.650 0.000 0.851 555 R HN 0.116 nan 8.270 nan 0.000 0.432 556 V N 1.399 121.154 119.914 -0.266 0.000 2.358 556 V HA -0.225 3.895 4.120 0.000 0.000 0.246 556 V C 2.391 178.354 176.094 -0.218 0.000 1.047 556 V CA 1.510 63.671 62.300 -0.233 0.000 1.035 556 V CB -0.386 31.317 31.823 -0.200 0.000 0.658 556 V HN 0.330 nan 8.190 nan 0.000 0.452 557 L N -0.261 120.810 121.223 -0.252 0.000 2.017 557 L HA -0.187 4.153 4.340 0.000 0.000 0.208 557 L C 2.661 179.460 176.870 -0.118 0.000 1.073 557 L CA 2.054 56.695 54.840 -0.331 0.000 0.745 557 L CB -0.984 40.481 42.059 -0.990 0.000 0.894 557 L HN 0.354 nan 8.230 nan 0.000 0.432 558 T N -0.163 114.403 114.554 0.020 0.000 2.708 558 T HA -0.154 4.196 4.350 0.000 0.000 0.266 558 T C 1.905 176.479 174.700 -0.211 0.000 1.037 558 T CA 1.341 63.545 62.100 0.172 0.000 1.146 558 T CB -0.242 68.861 68.868 0.391 0.000 0.865 558 T HN 0.441 nan 8.240 nan 0.000 0.435 559 A N 1.211 123.790 122.820 -0.402 0.000 2.121 559 A HA 0.228 4.548 4.320 0.000 0.000 0.218 559 A C 2.525 179.705 177.584 -0.672 0.000 1.154 559 A CA 1.405 52.986 52.037 -0.761 0.000 0.679 559 A CB -1.114 17.567 19.000 -0.531 0.000 0.795 559 A HN 0.510 nan 8.150 nan 0.000 0.458 560 G N -0.656 107.787 108.800 -0.596 0.000 2.479 560 G HA2 -0.114 3.846 3.960 0.000 0.000 0.220 560 G HA3 -0.114 3.846 3.960 0.000 0.000 0.220 560 G C 0.870 175.122 174.900 -1.080 0.000 1.115 560 G CA 0.518 45.032 45.100 -0.978 0.000 0.757 560 G HN 0.593 nan 8.290 nan 0.000 0.560 561 R N -1.988 118.119 120.500 -0.655 0.000 3.336 561 R HA -0.208 4.132 4.340 0.000 0.000 0.260 561 R C 0.233 176.382 176.300 -0.252 0.000 1.032 561 R CA 0.557 56.453 56.100 -0.339 0.000 0.693 561 R CB -2.154 28.014 30.300 -0.219 0.000 1.134 561 R HN 0.525 nan 8.270 nan 0.000 0.433 562 Y N -1.455 118.859 120.300 0.023 0.000 2.490 562 Y HA 0.210 4.760 4.550 0.000 0.000 0.285 562 Y C 1.190 177.084 175.900 -0.011 0.000 1.117 562 Y CA 0.309 58.422 58.100 0.020 0.000 1.262 562 Y CB 0.938 39.412 38.460 0.023 0.000 1.043 562 Y HN -0.015 nan 8.280 nan 0.000 0.553 563 V N 1.025 121.013 119.914 0.123 0.000 2.760 563 V HA 0.292 4.412 4.120 0.000 0.000 0.309 563 V C -0.533 175.535 176.094 -0.043 0.000 1.077 563 V CA -1.370 60.934 62.300 0.008 0.000 0.910 563 V CB 2.582 34.380 31.823 -0.041 0.000 1.008 563 V HN -0.097 nan 8.190 nan 0.000 0.424 564 I N 6.317 126.841 120.570 -0.077 0.000 2.291 564 I HA 0.302 4.473 4.170 0.000 0.000 0.292 564 I C -2.363 173.528 176.117 -0.377 0.000 1.064 564 I CA -1.526 59.641 61.300 -0.222 0.000 1.269 564 I CB 1.308 39.133 38.000 -0.291 0.000 1.418 564 I HN 0.400 nan 8.210 nan 0.000 0.485 565 P HA 0.351 nan 4.420 nan 0.000 0.277 565 P C -0.313 176.773 177.300 -0.357 0.000 1.240 565 P CA -0.254 62.634 63.100 -0.352 0.000 0.798 565 P CB 1.115 32.640 31.700 -0.293 0.000 0.979 566 I N -1.443 118.913 120.570 -0.356 0.000 4.235 566 I HA 0.706 4.876 4.170 0.000 0.000 0.228 566 I C -0.422 175.667 176.117 -0.047 0.000 1.088 566 I CA -1.168 60.027 61.300 -0.175 0.000 1.466 566 I CB 0.384 37.960 38.000 -0.707 0.000 1.351 566 I HN 0.264 nan 8.210 nan 0.000 0.433 567 W N 0.657 122.104 121.300 0.245 0.000 2.213 567 W HA 0.675 5.335 4.660 0.001 0.000 0.356 567 W C 0.351 176.874 176.519 0.007 0.000 1.273 567 W CA -0.895 56.530 57.345 0.133 0.000 1.391 567 W CB -0.075 29.490 29.460 0.175 0.000 1.187 567 W HN 0.330 nan 8.180 nan 0.000 0.649 568 R N 0.000 120.646 120.500 0.243 0.000 2.786 568 R HA 0.000 4.340 4.340 0.000 0.000 0.208 568 R CA 0.000 56.154 56.100 0.091 0.000 0.921 568 R CB 0.000 30.340 30.300 0.067 0.000 0.687 568 R HN 0.000 nan 8.270 nan 0.000 0.535