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 2j9q_1_A DATA FIRST_RESID 312 DATA SEQUENCE GMGLTSATYD KGYQFEEENP LRDHPQPFEE GLRRLQEGDL PNAVLLFEAA DATA SEQUENCE VQQDPKHMEA WQYLGTTQAE NEQELLAISA LRRCLELKPD NQTALMALAV DATA SEQUENCE SFTNESLQRQ ACEILRDWLR YTPAYAHLVT PXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXSLFLEV KELFLAAVRL DPTSIDPDVQ CGLGVLFNLS GEYDKAVDCF DATA SEQUENCE TAALSVRPND YLLWNKLGAT LANGNQSEEA VAAYRRALEL QPGYIRSRYN DATA SEQUENCE LGISCINLGA HREAVEHFLE ALNMQRKSRG XXXXXGAMSE NIWSTLRLAL DATA SEQUENCE SMLGQSDAYG AADARDLSTL LTMFGLPQ 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 312 G HA2 0.000 nan 3.960 nan 0.000 0.244 312 G HA3 0.000 3.942 3.960 -0.029 0.000 0.244 312 G C 0.000 174.939 174.900 0.064 0.000 0.946 312 G CA 0.000 45.118 45.100 0.031 0.000 0.502 313 M N 1.874 121.514 119.600 0.066 0.000 4.125 313 M HA 0.567 5.029 4.480 -0.029 0.000 0.476 313 M C 0.829 177.235 176.300 0.176 0.000 1.980 313 M CA -0.000 55.374 55.300 0.124 0.000 0.547 313 M CB 1.034 33.699 32.600 0.108 0.000 1.434 313 M HN 1.822 nan 8.290 nan 0.000 0.548 314 G N 0.740 109.586 108.800 0.078 0.000 2.213 314 G HA2 -0.156 3.787 3.960 -0.029 0.000 0.226 314 G HA3 -0.156 3.787 3.960 -0.029 0.000 0.226 314 G C -0.241 174.615 174.900 -0.074 0.000 0.992 314 G CA -0.221 44.844 45.100 -0.057 0.000 0.632 314 G HN 0.504 nan 8.290 nan 0.000 0.511 315 L N 0.901 122.110 121.223 -0.023 0.000 2.400 315 L HA 0.765 5.087 4.340 -0.029 0.000 0.264 315 L C 0.826 177.641 176.870 -0.092 0.000 1.061 315 L CA -0.648 54.156 54.840 -0.060 0.000 0.799 315 L CB 1.566 43.587 42.059 -0.064 0.000 1.240 315 L HN 0.158 nan 8.230 nan 0.000 0.461 316 T N -1.727 112.752 114.554 -0.125 0.000 2.883 316 T HA 0.189 4.522 4.350 -0.029 0.000 0.284 316 T C 0.985 175.574 174.700 -0.184 0.000 1.041 316 T CA -0.606 61.420 62.100 -0.124 0.000 1.007 316 T CB 1.749 70.558 68.868 -0.098 0.000 1.220 316 T HN 0.561 nan 8.240 nan 0.000 0.552 317 S N 1.009 116.622 115.700 -0.144 0.000 2.359 317 S HA -0.043 4.409 4.470 -0.029 0.000 0.224 317 S C 1.494 175.961 174.600 -0.222 0.000 1.035 317 S CA 1.132 59.237 58.200 -0.157 0.000 1.018 317 S CB -0.353 62.800 63.200 -0.078 0.000 0.876 317 S HN 0.831 nan 8.310 nan 0.000 0.448 318 A N 1.312 124.044 122.820 -0.146 0.000 3.260 318 A HA 0.583 4.886 4.320 -0.029 0.000 0.268 318 A C -0.057 177.461 177.584 -0.109 0.000 1.491 318 A CA -0.213 51.775 52.037 -0.082 0.000 1.181 318 A CB -0.064 18.933 19.000 -0.005 0.000 1.137 318 A HN 0.177 nan 8.150 nan 0.000 0.642 319 T N -0.017 114.327 114.554 -0.349 0.000 3.709 319 T HA 0.426 4.758 4.350 -0.029 0.000 0.378 319 T C -1.810 172.637 174.700 -0.421 0.000 1.352 319 T CA -0.281 61.690 62.100 -0.216 0.000 1.144 319 T CB 0.429 69.225 68.868 -0.122 0.000 1.289 319 T HN 0.287 nan 8.240 nan 0.000 0.476 320 Y N 0.901 121.206 120.300 0.008 0.000 2.512 320 Y HA 0.506 5.037 4.550 -0.031 0.000 0.348 320 Y C 0.196 176.102 175.900 0.010 0.000 0.990 320 Y CA -1.259 56.845 58.100 0.008 0.000 1.033 320 Y CB 1.175 39.638 38.460 0.004 0.000 1.259 320 Y HN 0.585 nan 8.280 nan 0.000 0.461 321 D N 1.943 122.433 120.400 0.150 0.000 2.488 321 D HA -0.046 4.577 4.640 -0.029 0.000 0.238 321 D C 1.228 177.574 176.300 0.077 0.000 1.138 321 D CA 0.398 54.451 54.000 0.088 0.000 0.873 321 D CB 1.039 41.868 40.800 0.047 0.000 1.183 321 D HN 0.515 nan 8.370 nan 0.000 0.458 322 K N 2.523 122.955 120.400 0.055 0.000 2.218 322 K HA -0.086 4.217 4.320 -0.029 0.000 0.205 322 K C 0.381 176.988 176.600 0.012 0.000 1.046 322 K CA 1.172 57.478 56.287 0.032 0.000 0.933 322 K CB -0.673 31.836 32.500 0.016 0.000 0.728 322 K HN 0.775 nan 8.250 nan 0.000 0.454 323 G N 0.495 109.301 108.800 0.010 0.000 3.190 323 G HA2 -0.283 3.659 3.960 -0.029 0.000 0.686 323 G HA3 -0.283 3.659 3.960 -0.029 0.000 0.686 323 G C -1.022 173.863 174.900 -0.025 0.000 1.033 323 G CA -0.239 44.862 45.100 0.002 0.000 0.797 323 G HN 0.334 nan 8.290 nan 0.000 0.567 324 Y N 2.976 123.184 120.300 -0.153 0.000 2.537 324 Y HA 0.370 4.887 4.550 -0.054 0.000 0.339 324 Y C 1.180 176.844 175.900 -0.393 0.000 1.066 324 Y CA 0.260 58.219 58.100 -0.236 0.000 1.357 324 Y CB 0.569 38.895 38.460 -0.222 0.000 1.175 324 Y HN 0.562 nan 8.280 nan 0.000 0.525 325 Q N 7.186 126.689 119.800 -0.496 0.000 2.337 325 Q HA 0.166 4.488 4.340 -0.029 0.000 0.255 325 Q C -1.046 174.794 176.000 -0.266 0.000 0.997 325 Q CA -0.330 55.297 55.803 -0.294 0.000 0.925 325 Q CB 0.706 29.335 28.738 -0.181 0.000 1.212 325 Q HN 0.638 nan 8.270 nan 0.000 0.436 326 F N 1.370 121.440 119.950 0.200 0.000 2.484 326 F HA -0.004 4.484 4.527 -0.065 0.000 0.360 326 F C 1.160 177.032 175.800 0.121 0.000 1.101 326 F CA -0.599 57.554 58.000 0.255 0.000 1.251 326 F CB 0.510 39.656 39.000 0.244 0.000 1.132 326 F HN 0.441 nan 8.300 nan 0.000 0.570 327 E N 3.677 124.064 120.200 0.313 0.000 2.406 327 E HA -0.060 4.272 4.350 -0.029 0.000 0.247 327 E C -0.553 176.144 176.600 0.160 0.000 1.160 327 E CA 0.186 56.691 56.400 0.175 0.000 0.950 327 E CB -0.252 29.533 29.700 0.142 0.000 0.993 327 E HN 0.451 nan 8.360 nan 0.000 0.472 328 E N 4.253 124.531 120.200 0.130 0.000 2.414 328 E HA -0.013 4.319 4.350 -0.029 0.000 0.263 328 E C -0.474 176.168 176.600 0.069 0.000 1.000 328 E CA 0.315 56.776 56.400 0.102 0.000 0.914 328 E CB 0.268 30.018 29.700 0.084 0.000 0.948 328 E HN 0.523 nan 8.360 nan 0.000 0.444 329 E N 1.481 121.713 120.200 0.054 0.000 3.117 329 E HA -0.216 4.117 4.350 -0.029 0.000 0.156 329 E C -0.828 175.795 176.600 0.039 0.000 1.699 329 E CA -0.094 56.328 56.400 0.038 0.000 0.728 329 E CB -0.889 28.829 29.700 0.031 0.000 1.091 329 E HN 0.354 nan 8.360 nan 0.000 0.369 330 N N 2.735 121.456 118.700 0.034 0.000 2.469 330 N HA 0.230 4.952 4.740 -0.029 0.000 0.253 330 N C -1.526 173.993 175.510 0.015 0.000 0.970 330 N CA -2.354 50.713 53.050 0.029 0.000 0.940 330 N CB 1.115 39.619 38.487 0.028 0.000 1.128 330 N HN -0.007 nan 8.380 nan 0.000 0.503 331 P HA -0.004 nan 4.420 nan 0.000 0.226 331 P C 0.528 177.837 177.300 0.015 0.000 1.153 331 P CA 0.849 63.955 63.100 0.011 0.000 0.777 331 P CB 0.540 32.246 31.700 0.010 0.000 0.794 332 L N -0.966 120.263 121.223 0.010 0.000 2.965 332 L HA 0.327 4.650 4.340 -0.029 0.000 0.254 332 L C 2.272 179.153 176.870 0.018 0.000 1.220 332 L CA -0.419 54.436 54.840 0.025 0.000 1.023 332 L CB -0.136 41.918 42.059 -0.008 0.000 1.355 332 L HN -0.127 nan 8.230 nan 0.000 0.545 333 R N 1.468 121.970 120.500 0.003 0.000 2.080 333 R HA -0.132 4.191 4.340 -0.029 0.000 0.236 333 R C -0.014 176.288 176.300 0.003 0.000 1.137 333 R CA 1.532 57.621 56.100 -0.018 0.000 0.943 333 R CB -0.336 29.947 30.300 -0.028 0.000 0.846 333 R HN 0.162 nan 8.270 nan 0.000 0.431 334 D N 1.134 121.543 120.400 0.015 0.000 2.352 334 D HA 0.132 4.754 4.640 -0.029 0.000 0.245 334 D C -0.673 175.665 176.300 0.064 0.000 1.224 334 D CA 0.475 54.487 54.000 0.021 0.000 0.879 334 D CB 0.229 41.028 40.800 -0.002 0.000 1.057 334 D HN 0.272 nan 8.370 nan 0.000 0.491 335 H N 2.672 121.723 119.070 -0.030 0.000 2.894 335 H HA 0.191 4.745 4.556 -0.003 0.000 0.367 335 H C -1.952 173.366 175.328 -0.018 0.000 1.144 335 H CA -1.738 54.293 56.048 -0.028 0.000 1.180 335 H CB 2.434 32.173 29.762 -0.039 0.000 1.758 335 H HN 0.109 nan 8.280 nan 0.000 0.541 336 P HA -0.130 nan 4.420 nan 0.000 0.213 336 P C -0.221 177.153 177.300 0.124 0.000 1.170 336 P CA 1.251 64.327 63.100 -0.041 0.000 0.902 336 P CB 0.581 32.203 31.700 -0.130 0.000 0.789 337 Q N -1.226 118.753 119.800 0.298 0.000 2.674 337 Q HA 0.253 4.576 4.340 -0.029 0.000 0.249 337 Q C -2.118 174.005 176.000 0.204 0.000 1.011 337 Q CA -1.825 54.117 55.803 0.233 0.000 0.734 337 Q CB 1.576 30.411 28.738 0.161 0.000 1.201 337 Q HN 0.146 nan 8.270 nan 0.000 0.498 338 P HA -0.177 nan 4.420 nan 0.000 0.214 338 P C 1.228 178.495 177.300 -0.055 0.000 1.163 338 P CA 0.993 64.054 63.100 -0.065 0.000 0.883 338 P CB 0.032 31.742 31.700 0.017 0.000 0.788 339 F N 1.023 120.974 119.950 0.001 0.000 2.102 339 F HA -0.179 4.320 4.527 -0.047 0.000 0.298 339 F C 2.016 177.832 175.800 0.027 0.000 1.105 339 F CA 1.700 59.753 58.000 0.087 0.000 1.239 339 F CB -0.742 38.343 39.000 0.141 0.000 0.991 339 F HN -0.176 nan 8.300 nan 0.000 0.474 340 E N 0.308 120.484 120.200 -0.040 0.000 2.085 340 E HA -0.195 4.138 4.350 -0.029 0.000 0.194 340 E C 2.211 178.669 176.600 -0.235 0.000 0.994 340 E CA 1.520 57.821 56.400 -0.165 0.000 0.801 340 E CB -0.320 29.388 29.700 0.012 0.000 0.743 340 E HN 0.375 nan 8.360 nan 0.000 0.453 341 E N -0.379 119.686 120.200 -0.225 0.000 2.150 341 E HA -0.076 4.256 4.350 -0.029 0.000 0.193 341 E C 2.103 178.463 176.600 -0.401 0.000 0.985 341 E CA 0.951 57.179 56.400 -0.287 0.000 0.814 341 E CB -0.318 29.143 29.700 -0.398 0.000 0.752 341 E HN 0.353 nan 8.360 nan 0.000 0.466 342 G N 1.409 109.874 108.800 -0.559 0.000 2.459 342 G HA2 -0.240 3.703 3.960 -0.029 0.000 0.217 342 G HA3 -0.240 3.703 3.960 -0.029 0.000 0.217 342 G C 1.726 176.255 174.900 -0.619 0.000 1.183 342 G CA 0.586 45.108 45.100 -0.964 0.000 0.776 342 G HN 0.196 nan 8.290 nan 0.000 0.552 343 L N -0.306 120.661 121.223 -0.427 0.000 2.127 343 L HA -0.055 4.267 4.340 -0.029 0.000 0.211 343 L C 2.945 179.699 176.870 -0.194 0.000 1.089 343 L CA 1.235 55.895 54.840 -0.300 0.000 0.757 343 L CB -0.342 41.399 42.059 -0.529 0.000 0.899 343 L HN 0.199 nan 8.230 nan 0.000 0.434 344 R N -0.101 120.271 120.500 -0.213 0.000 2.073 344 R HA -0.067 4.255 4.340 -0.029 0.000 0.229 344 R C 2.454 178.684 176.300 -0.117 0.000 1.120 344 R CA 0.913 56.931 56.100 -0.138 0.000 0.967 344 R CB 0.060 30.283 30.300 -0.127 0.000 0.862 344 R HN 0.178 nan 8.270 nan 0.000 0.436 345 R N 0.300 120.700 120.500 -0.166 0.000 2.189 345 R HA -0.069 4.253 4.340 -0.029 0.000 0.218 345 R C 2.027 178.278 176.300 -0.083 0.000 1.074 345 R CA 0.489 56.508 56.100 -0.134 0.000 0.991 345 R CB -0.282 29.903 30.300 -0.191 0.000 0.883 345 R HN 0.222 nan 8.270 nan 0.000 0.457 346 L N 1.319 122.504 121.223 -0.064 0.000 2.068 346 L HA -0.094 4.228 4.340 -0.029 0.000 0.204 346 L C 2.122 179.029 176.870 0.062 0.000 1.076 346 L CA 1.670 56.538 54.840 0.047 0.000 0.753 346 L CB -0.367 41.786 42.059 0.157 0.000 0.910 346 L HN 0.043 nan 8.230 nan 0.000 0.439 347 Q N -0.553 119.266 119.800 0.032 0.000 2.135 347 Q HA -0.239 4.083 4.340 -0.029 0.000 0.204 347 Q C 1.942 177.952 176.000 0.017 0.000 0.981 347 Q CA 2.053 57.875 55.803 0.032 0.000 0.856 347 Q CB -0.137 28.605 28.738 0.008 0.000 0.902 347 Q HN 0.598 nan 8.270 nan 0.000 0.425 348 E N -1.451 118.749 120.200 -0.001 0.000 2.427 348 E HA -0.013 4.319 4.350 -0.029 0.000 0.196 348 E C 0.898 177.500 176.600 0.004 0.000 1.028 348 E CA 0.415 56.812 56.400 -0.006 0.000 0.864 348 E CB 0.402 30.091 29.700 -0.019 0.000 0.813 348 E HN 0.529 nan 8.360 nan 0.000 0.514 349 G N 1.593 110.405 108.800 0.019 0.000 2.211 349 G HA2 -0.203 3.739 3.960 -0.029 0.000 0.201 349 G HA3 -0.203 3.739 3.960 -0.029 0.000 0.201 349 G C 0.035 174.947 174.900 0.020 0.000 0.997 349 G CA -0.060 45.059 45.100 0.032 0.000 0.652 349 G HN 0.258 nan 8.290 nan 0.000 0.500 350 D N 1.589 121.989 120.400 -0.001 0.000 2.455 350 D HA 0.337 4.960 4.640 -0.029 0.000 0.234 350 D C 1.951 178.247 176.300 -0.007 0.000 1.224 350 D CA -0.179 53.814 54.000 -0.012 0.000 0.999 350 D CB 0.008 40.788 40.800 -0.034 0.000 1.072 350 D HN 0.349 nan 8.370 nan 0.000 0.514 351 L N 4.078 125.314 121.223 0.021 0.000 2.056 351 L HA -0.059 4.264 4.340 -0.029 0.000 0.207 351 L C -0.575 176.316 176.870 0.035 0.000 1.078 351 L CA 0.711 55.581 54.840 0.050 0.000 0.749 351 L CB -1.456 40.643 42.059 0.067 0.000 0.901 351 L HN 0.291 nan 8.230 nan 0.000 0.433 352 P HA -0.131 nan 4.420 nan 0.000 0.215 352 P C 1.006 178.303 177.300 -0.005 0.000 1.157 352 P CA 1.377 64.488 63.100 0.019 0.000 0.868 352 P CB -0.071 31.635 31.700 0.010 0.000 0.788 353 N N -0.686 117.989 118.700 -0.042 0.000 2.216 353 N HA -0.063 4.660 4.740 -0.029 0.000 0.183 353 N C 1.743 177.142 175.510 -0.183 0.000 1.017 353 N CA 1.331 54.326 53.050 -0.093 0.000 0.861 353 N CB -1.065 37.363 38.487 -0.099 0.000 0.986 353 N HN 0.039 nan 8.380 nan 0.000 0.428 354 A N 1.033 123.734 122.820 -0.198 0.000 1.873 354 A HA -0.143 4.159 4.320 -0.029 0.000 0.218 354 A C 2.503 179.910 177.584 -0.294 0.000 1.193 354 A CA 1.722 53.525 52.037 -0.391 0.000 0.629 354 A CB -1.006 17.910 19.000 -0.140 0.000 0.826 354 A HN 0.091 nan 8.150 nan 0.000 0.447 355 V N 0.059 119.988 119.914 0.024 0.000 2.255 355 V HA -0.295 3.807 4.120 -0.029 0.000 0.247 355 V C 2.600 178.755 176.094 0.102 0.000 1.051 355 V CA 2.135 64.535 62.300 0.167 0.000 1.018 355 V CB -0.819 31.111 31.823 0.178 0.000 0.641 355 V HN 0.582 nan 8.190 nan 0.000 0.445 356 L N -1.005 120.232 121.223 0.025 0.000 2.079 356 L HA -0.225 4.098 4.340 -0.029 0.000 0.210 356 L C 2.365 179.198 176.870 -0.063 0.000 1.081 356 L CA 1.536 56.380 54.840 0.008 0.000 0.752 356 L CB -0.435 41.615 42.059 -0.014 0.000 0.896 356 L HN 0.324 nan 8.230 nan 0.000 0.433 357 L N -1.765 119.344 121.223 -0.190 0.000 2.068 357 L HA -0.138 4.184 4.340 -0.029 0.000 0.204 357 L C 2.396 179.150 176.870 -0.193 0.000 1.076 357 L CA 1.148 55.819 54.840 -0.281 0.000 0.753 357 L CB -0.401 41.364 42.059 -0.490 0.000 0.910 357 L HN 0.108 nan 8.230 nan 0.000 0.439 358 F N 0.189 120.097 119.950 -0.069 0.000 2.216 358 F HA -0.196 4.340 4.527 0.014 0.000 0.300 358 F C 2.498 178.194 175.800 -0.172 0.000 1.085 358 F CA 0.783 58.731 58.000 -0.086 0.000 1.326 358 F CB -0.161 38.822 39.000 -0.029 0.000 1.027 358 F HN 0.109 nan 8.300 nan 0.000 0.497 359 E N 0.409 120.652 120.200 0.072 0.000 2.106 359 E HA -0.187 4.145 4.350 -0.029 0.000 0.192 359 E C 2.397 178.878 176.600 -0.199 0.000 0.984 359 E CA 0.844 57.250 56.400 0.010 0.000 0.806 359 E CB -0.208 29.640 29.700 0.246 0.000 0.750 359 E HN 0.392 nan 8.360 nan 0.000 0.458 360 A N 1.615 124.358 122.820 -0.128 0.000 1.877 360 A HA -0.136 4.166 4.320 -0.029 0.000 0.216 360 A C 2.422 179.928 177.584 -0.130 0.000 1.186 360 A CA 1.687 53.641 52.037 -0.139 0.000 0.620 360 A CB -0.751 18.203 19.000 -0.076 0.000 0.822 360 A HN 0.299 nan 8.150 nan 0.000 0.443 361 A N 0.005 122.780 122.820 -0.076 0.000 1.884 361 A HA -0.149 4.153 4.320 -0.029 0.000 0.219 361 A C 2.345 179.840 177.584 -0.148 0.000 1.197 361 A CA 2.981 55.000 52.037 -0.030 0.000 0.637 361 A CB -1.447 17.600 19.000 0.078 0.000 0.827 361 A HN 1.232 nan 8.150 nan 0.000 0.450 362 V N -2.946 116.758 119.914 -0.351 0.000 2.809 362 V HA -0.189 3.913 4.120 -0.029 0.000 0.256 362 V C 2.049 177.977 176.094 -0.277 0.000 1.080 362 V CA 2.069 64.052 62.300 -0.527 0.000 1.102 362 V CB -0.961 30.041 31.823 -1.367 0.000 0.705 362 V HN 0.598 nan 8.190 nan 0.000 0.475 363 Q N 0.948 120.533 119.800 -0.358 0.000 2.137 363 Q HA -0.121 4.202 4.340 -0.029 0.000 0.198 363 Q C 2.340 178.248 176.000 -0.153 0.000 0.960 363 Q CA 1.670 57.263 55.803 -0.351 0.000 0.847 363 Q CB -0.085 28.314 28.738 -0.565 0.000 0.915 363 Q HN 0.937 nan 8.270 nan 0.000 0.448 364 Q N 0.001 119.732 119.800 -0.116 0.000 2.403 364 Q HA 0.008 4.330 4.340 -0.029 0.000 0.203 364 Q C -0.598 175.392 176.000 -0.017 0.000 0.932 364 Q CA 0.475 56.248 55.803 -0.050 0.000 0.945 364 Q CB 0.598 29.316 28.738 -0.034 0.000 1.045 364 Q HN -0.065 nan 8.270 nan 0.000 0.511 365 D N 0.097 120.489 120.400 -0.014 0.000 2.312 365 D HA 0.217 4.839 4.640 -0.029 0.000 0.229 365 D C -2.466 173.874 176.300 0.067 0.000 1.337 365 D CA -1.777 52.239 54.000 0.027 0.000 0.964 365 D CB 1.759 42.576 40.800 0.027 0.000 1.456 365 D HN -0.187 nan 8.370 nan 0.000 0.547 366 P HA -0.012 nan 4.420 nan 0.000 0.226 366 P C 0.797 178.306 177.300 0.348 0.000 1.153 366 P CA 0.735 64.016 63.100 0.301 0.000 0.777 366 P CB 0.324 32.185 31.700 0.269 0.000 0.794 367 K N -1.804 118.717 120.400 0.201 0.000 2.418 367 K HA -0.056 4.246 4.320 -0.029 0.000 0.195 367 K C 0.770 177.490 176.600 0.199 0.000 1.035 367 K CA 0.022 56.411 56.287 0.170 0.000 1.003 367 K CB -0.445 32.105 32.500 0.082 0.000 0.793 367 K HN 0.348 nan 8.250 nan 0.000 0.494 368 H N 1.676 120.780 119.070 0.058 0.000 3.232 368 H HA 0.007 4.550 4.556 -0.021 0.000 0.254 368 H C 1.382 176.730 175.328 0.033 0.000 1.213 368 H CA -0.596 55.427 56.048 -0.042 0.000 1.503 368 H CB 0.474 30.139 29.762 -0.162 0.000 1.563 368 H HN 0.049 nan 8.280 nan 0.000 0.490 369 M N 3.645 123.410 119.600 0.276 0.000 2.117 369 M HA -0.170 4.292 4.480 -0.029 0.000 0.262 369 M C 1.797 178.155 176.300 0.096 0.000 1.065 369 M CA 1.840 57.268 55.300 0.213 0.000 1.114 369 M CB -0.355 32.320 32.600 0.125 0.000 1.361 369 M HN 0.750 nan 8.290 nan 0.000 0.408 370 E N -0.272 119.917 120.200 -0.018 0.000 2.110 370 E HA -0.140 4.193 4.350 -0.029 0.000 0.193 370 E C 1.869 178.278 176.600 -0.319 0.000 0.988 370 E CA 1.181 57.492 56.400 -0.149 0.000 0.804 370 E CB -0.007 29.563 29.700 -0.218 0.000 0.745 370 E HN 0.599 nan 8.360 nan 0.000 0.458 371 A N 0.375 122.681 122.820 -0.857 0.000 1.908 371 A HA -0.190 4.112 4.320 -0.029 0.000 0.218 371 A C 1.802 179.180 177.584 -0.343 0.000 1.181 371 A CA 1.375 53.041 52.037 -0.618 0.000 0.627 371 A CB -1.168 17.360 19.000 -0.786 0.000 0.818 371 A HN 0.513 nan 8.150 nan 0.000 0.445 372 W N -0.269 120.923 121.300 -0.179 0.000 2.363 372 W HA -0.169 4.504 4.660 0.021 0.000 0.296 372 W C 2.659 179.100 176.519 -0.129 0.000 1.212 372 W CA 1.378 58.648 57.345 -0.124 0.000 1.260 372 W CB -0.131 29.279 29.460 -0.083 0.000 1.131 372 W HN 0.514 nan 8.180 nan 0.000 0.530 373 Q N -0.494 119.366 119.800 0.099 0.000 2.030 373 Q HA -0.270 4.052 4.340 -0.029 0.000 0.204 373 Q C 1.933 177.833 176.000 -0.166 0.000 0.986 373 Q CA 2.001 57.783 55.803 -0.034 0.000 0.843 373 Q CB -0.705 27.995 28.738 -0.064 0.000 0.904 373 Q HN 0.370 nan 8.270 nan 0.000 0.420 374 Y N -0.139 119.999 120.300 -0.268 0.000 2.373 374 Y HA -0.173 4.352 4.550 -0.041 0.000 0.293 374 Y C 1.996 177.545 175.900 -0.585 0.000 1.129 374 Y CA 0.741 58.523 58.100 -0.530 0.000 1.226 374 Y CB -0.005 37.887 38.460 -0.947 0.000 1.000 374 Y HN 0.259 nan 8.280 nan 0.000 0.549 375 L N -0.140 120.893 121.223 -0.316 0.000 2.046 375 L HA -0.054 4.268 4.340 -0.029 0.000 0.208 375 L C 2.312 179.250 176.870 0.113 0.000 1.077 375 L CA 2.195 57.037 54.840 0.002 0.000 0.747 375 L CB -1.217 40.823 42.059 -0.031 0.000 0.896 375 L HN 0.168 nan 8.230 nan 0.000 0.432 376 G N -1.619 107.230 108.800 0.082 0.000 2.404 376 G HA2 -0.284 3.658 3.960 -0.029 0.000 0.215 376 G HA3 -0.284 3.658 3.960 -0.029 0.000 0.215 376 G C 1.504 176.430 174.900 0.043 0.000 1.174 376 G CA 1.338 46.495 45.100 0.094 0.000 0.780 376 G HN 0.522 nan 8.290 nan 0.000 0.537 377 T N -1.753 112.786 114.554 -0.024 0.000 2.857 377 T HA -0.070 4.262 4.350 -0.029 0.000 0.266 377 T C 2.312 177.046 174.700 0.057 0.000 1.048 377 T CA 2.014 64.097 62.100 -0.029 0.000 1.139 377 T CB -0.680 68.108 68.868 -0.134 0.000 0.874 377 T HN 0.138 nan 8.240 nan 0.000 0.455 378 T N 1.807 116.428 114.554 0.113 0.000 2.821 378 T HA -0.035 4.297 4.350 -0.029 0.000 0.267 378 T C 2.131 176.935 174.700 0.174 0.000 1.046 378 T CA 0.945 63.164 62.100 0.200 0.000 1.139 378 T CB -0.239 68.838 68.868 0.349 0.000 0.871 378 T HN 0.321 nan 8.240 nan 0.000 0.454 379 Q N 0.503 120.407 119.800 0.173 0.000 2.230 379 Q HA 0.158 4.480 4.340 -0.029 0.000 0.202 379 Q C 2.675 178.735 176.000 0.099 0.000 0.963 379 Q CA 1.005 56.903 55.803 0.158 0.000 0.866 379 Q CB -0.434 28.437 28.738 0.223 0.000 0.931 379 Q HN 0.570 nan 8.270 nan 0.000 0.452 380 A N 1.075 123.942 122.820 0.079 0.000 1.877 380 A HA -0.215 4.088 4.320 -0.029 0.000 0.216 380 A C 2.058 179.681 177.584 0.064 0.000 1.186 380 A CA 1.814 53.881 52.037 0.050 0.000 0.620 380 A CB -0.388 18.627 19.000 0.025 0.000 0.822 380 A HN 0.265 nan 8.150 nan 0.000 0.443 381 E N 0.365 120.619 120.200 0.089 0.000 2.150 381 E HA -0.148 4.185 4.350 -0.029 0.000 0.193 381 E C 1.493 178.136 176.600 0.071 0.000 0.985 381 E CA 1.247 57.710 56.400 0.105 0.000 0.814 381 E CB -0.364 29.432 29.700 0.160 0.000 0.752 381 E HN 0.549 nan 8.360 nan 0.000 0.466 382 N N 0.784 119.529 118.700 0.075 0.000 2.515 382 N HA -0.053 4.670 4.740 -0.029 0.000 0.191 382 N C -0.692 174.835 175.510 0.029 0.000 1.182 382 N CA 0.624 53.705 53.050 0.051 0.000 0.879 382 N CB 0.015 38.547 38.487 0.075 0.000 0.984 382 N HN 0.169 nan 8.380 nan 0.000 0.453 383 E N -1.207 119.011 120.200 0.030 0.000 2.791 383 E HA -0.224 4.108 4.350 -0.029 0.000 0.271 383 E C -0.794 175.816 176.600 0.017 0.000 1.044 383 E CA 0.307 56.719 56.400 0.020 0.000 0.814 383 E CB -1.153 28.550 29.700 0.004 0.000 1.400 383 E HN 0.460 nan 8.360 nan 0.000 0.423 384 Q N 0.177 119.992 119.800 0.026 0.000 2.824 384 Q HA 0.146 4.468 4.340 -0.029 0.000 0.371 384 Q C 0.738 176.746 176.000 0.014 0.000 1.071 384 Q CA 0.038 55.848 55.803 0.013 0.000 1.064 384 Q CB 1.149 29.897 28.738 0.016 0.000 1.332 384 Q HN 0.234 nan 8.270 nan 0.000 0.445 385 E N 0.557 120.763 120.200 0.010 0.000 2.085 385 E HA -0.182 4.150 4.350 -0.029 0.000 0.194 385 E C 1.247 177.841 176.600 -0.011 0.000 0.994 385 E CA 1.062 57.464 56.400 0.002 0.000 0.801 385 E CB 0.172 29.876 29.700 0.006 0.000 0.743 385 E HN 0.282 nan 8.360 nan 0.000 0.453 386 L N 0.020 121.237 121.223 -0.010 0.000 1.989 386 L HA -0.172 4.150 4.340 -0.029 0.000 0.211 386 L C 2.252 179.105 176.870 -0.029 0.000 1.071 386 L CA 1.590 56.421 54.840 -0.015 0.000 0.749 386 L CB -0.764 41.283 42.059 -0.021 0.000 0.890 386 L HN 0.260 nan 8.230 nan 0.000 0.431 387 L N -1.520 119.667 121.223 -0.060 0.000 2.141 387 L HA -0.182 4.140 4.340 -0.029 0.000 0.209 387 L C 2.628 179.583 176.870 0.142 0.000 1.094 387 L CA 0.950 55.732 54.840 -0.097 0.000 0.763 387 L CB -0.819 41.062 42.059 -0.298 0.000 0.908 387 L HN 0.279 nan 8.230 nan 0.000 0.437 388 A N 0.821 123.703 122.820 0.103 0.000 1.859 388 A HA -0.245 4.057 4.320 -0.029 0.000 0.217 388 A C 2.220 179.830 177.584 0.043 0.000 1.198 388 A CA 1.904 54.002 52.037 0.101 0.000 0.629 388 A CB -0.815 18.206 19.000 0.035 0.000 0.830 388 A HN 0.330 nan 8.150 nan 0.000 0.446 389 I N -0.425 120.120 120.570 -0.041 0.000 2.194 389 I HA -0.283 3.870 4.170 -0.029 0.000 0.246 389 I C 2.809 178.904 176.117 -0.036 0.000 1.093 389 I CA 1.533 62.758 61.300 -0.124 0.000 1.355 389 I CB -0.293 37.604 38.000 -0.171 0.000 1.046 389 I HN 0.286 nan 8.210 nan 0.000 0.413 390 S N 0.384 116.108 115.700 0.040 0.000 2.344 390 S HA -0.211 4.241 4.470 -0.029 0.000 0.217 390 S C 2.271 176.897 174.600 0.043 0.000 1.033 390 S CA 1.515 59.754 58.200 0.065 0.000 1.017 390 S CB -0.444 62.833 63.200 0.129 0.000 0.941 390 S HN 0.554 nan 8.310 nan 0.000 0.430 391 A N 1.200 124.161 122.820 0.235 0.000 1.917 391 A HA -0.114 4.188 4.320 -0.029 0.000 0.219 391 A C 2.138 179.762 177.584 0.067 0.000 1.182 391 A CA 1.483 53.657 52.037 0.228 0.000 0.633 391 A CB -0.868 18.369 19.000 0.394 0.000 0.819 391 A HN 0.483 nan 8.150 nan 0.000 0.448 392 L N -1.328 119.916 121.223 0.035 0.000 2.083 392 L HA -0.181 4.142 4.340 -0.029 0.000 0.209 392 L C 2.864 179.686 176.870 -0.079 0.000 1.083 392 L CA 1.414 56.242 54.840 -0.021 0.000 0.752 392 L CB -0.420 41.607 42.059 -0.053 0.000 0.899 392 L HN 0.345 nan 8.230 nan 0.000 0.433 393 R N -0.586 119.852 120.500 -0.104 0.000 2.115 393 R HA -0.060 4.262 4.340 -0.029 0.000 0.230 393 R C 2.379 178.544 176.300 -0.226 0.000 1.111 393 R CA 0.620 56.652 56.100 -0.114 0.000 0.976 393 R CB -0.106 30.156 30.300 -0.063 0.000 0.870 393 R HN 0.283 nan 8.270 nan 0.000 0.445 394 R N 0.179 120.418 120.500 -0.435 0.000 2.115 394 R HA -0.102 4.220 4.340 -0.029 0.000 0.230 394 R C 2.332 178.273 176.300 -0.600 0.000 1.111 394 R CA 0.804 56.438 56.100 -0.777 0.000 0.976 394 R CB -1.132 28.059 30.300 -1.848 0.000 0.870 394 R HN 0.280 nan 8.270 nan 0.000 0.445 395 C N 0.804 119.906 119.300 -0.330 0.000 2.462 395 C HA -0.004 4.438 4.460 -0.029 0.000 0.278 395 C C 2.663 177.605 174.990 -0.080 0.000 1.253 395 C CA 0.496 59.471 59.018 -0.072 0.000 1.713 395 C CB -1.030 26.733 27.740 0.039 0.000 2.049 395 C HN 0.410 nan 8.230 nan 0.000 0.477 396 L N 0.593 121.763 121.223 -0.087 0.000 2.275 396 L HA -0.098 4.224 4.340 -0.029 0.000 0.215 396 L C 2.594 179.414 176.870 -0.083 0.000 1.119 396 L CA 1.356 56.151 54.840 -0.075 0.000 0.790 396 L CB -0.694 41.339 42.059 -0.043 0.000 0.919 396 L HN 0.499 nan 8.230 nan 0.000 0.443 397 E N 0.200 120.337 120.200 -0.105 0.000 2.077 397 E HA -0.208 4.124 4.350 -0.029 0.000 0.193 397 E C 2.308 178.868 176.600 -0.068 0.000 0.989 397 E CA 1.109 57.456 56.400 -0.088 0.000 0.800 397 E CB -0.043 29.586 29.700 -0.118 0.000 0.746 397 E HN 0.451 nan 8.360 nan 0.000 0.452 398 L N 0.067 121.250 121.223 -0.067 0.000 2.044 398 L HA -0.067 4.255 4.340 -0.029 0.000 0.205 398 L C 1.543 178.393 176.870 -0.034 0.000 1.075 398 L CA 0.959 55.783 54.840 -0.026 0.000 0.747 398 L CB 0.128 42.199 42.059 0.020 0.000 0.903 398 L HN -0.118 nan 8.230 nan 0.000 0.435 399 K N -0.000 120.369 120.400 -0.051 0.000 2.646 399 K HA 0.205 4.507 4.320 -0.029 0.000 0.210 399 K C -2.047 174.468 176.600 -0.141 0.000 1.020 399 K CA -1.531 54.708 56.287 -0.080 0.000 1.040 399 K CB 1.413 33.881 32.500 -0.052 0.000 1.253 399 K HN -0.203 nan 8.250 nan 0.000 0.532 400 P HA -0.161 nan 4.420 nan 0.000 0.223 400 P C 0.155 177.094 177.300 -0.601 0.000 1.144 400 P CA 1.123 64.053 63.100 -0.283 0.000 0.783 400 P CB 0.148 31.711 31.700 -0.229 0.000 0.771 401 D N -1.850 118.178 120.400 -0.620 0.000 2.491 401 D HA -0.023 4.599 4.640 -0.029 0.000 0.228 401 D C 0.097 176.238 176.300 -0.265 0.000 1.183 401 D CA -0.485 53.095 54.000 -0.699 0.000 0.827 401 D CB -1.093 39.385 40.800 -0.536 0.000 0.989 401 D HN -0.035 nan 8.370 nan 0.000 0.494 402 N N 1.675 120.273 118.700 -0.170 0.000 2.402 402 N HA -0.023 4.699 4.740 -0.029 0.000 0.259 402 N C 0.691 176.212 175.510 0.018 0.000 1.167 402 N CA 0.155 53.172 53.050 -0.055 0.000 0.949 402 N CB 0.947 39.414 38.487 -0.033 0.000 1.212 402 N HN 0.208 nan 8.380 nan 0.000 0.493 403 Q N 1.436 121.263 119.800 0.045 0.000 2.119 403 Q HA -0.085 4.237 4.340 -0.029 0.000 0.201 403 Q C 1.410 177.605 176.000 0.326 0.000 0.972 403 Q CA 1.577 57.480 55.803 0.167 0.000 0.847 403 Q CB 0.134 28.893 28.738 0.035 0.000 0.903 403 Q HN 0.586 nan 8.270 nan 0.000 0.433 404 T N 1.051 115.713 114.554 0.180 0.000 2.622 404 T HA -0.223 4.110 4.350 -0.029 0.000 0.266 404 T C 1.973 176.715 174.700 0.070 0.000 1.047 404 T CA 1.404 63.573 62.100 0.116 0.000 1.159 404 T CB -0.503 68.384 68.868 0.031 0.000 0.863 404 T HN 0.430 nan 8.240 nan 0.000 0.422 405 A N 1.280 124.125 122.820 0.040 0.000 1.873 405 A HA -0.090 4.212 4.320 -0.029 0.000 0.218 405 A C 2.369 179.984 177.584 0.051 0.000 1.193 405 A CA 1.557 53.603 52.037 0.014 0.000 0.629 405 A CB -1.096 17.906 19.000 0.004 0.000 0.826 405 A HN 0.476 nan 8.150 nan 0.000 0.447 406 L N -1.971 119.331 121.223 0.132 0.000 2.013 406 L HA -0.256 4.066 4.340 -0.029 0.000 0.212 406 L C 2.800 179.770 176.870 0.167 0.000 1.073 406 L CA 2.003 56.964 54.840 0.200 0.000 0.753 406 L CB -0.416 41.851 42.059 0.346 0.000 0.890 406 L HN 0.512 nan 8.230 nan 0.000 0.432 407 M N -0.218 119.475 119.600 0.154 0.000 2.117 407 M HA -0.144 4.318 4.480 -0.029 0.000 0.262 407 M C 2.233 178.502 176.300 -0.052 0.000 1.065 407 M CA 2.078 57.347 55.300 -0.053 0.000 1.114 407 M CB -0.487 32.010 32.600 -0.172 0.000 1.361 407 M HN 0.194 nan 8.290 nan 0.000 0.408 408 A N -0.357 122.442 122.820 -0.035 0.000 1.902 408 A HA -0.112 4.190 4.320 -0.029 0.000 0.217 408 A C 2.101 179.628 177.584 -0.095 0.000 1.181 408 A CA 1.678 53.677 52.037 -0.063 0.000 0.623 408 A CB -1.128 17.832 19.000 -0.066 0.000 0.818 408 A HN 0.546 nan 8.150 nan 0.000 0.443 409 L N -0.215 120.947 121.223 -0.101 0.000 2.083 409 L HA -0.049 4.273 4.340 -0.029 0.000 0.209 409 L C 2.643 179.380 176.870 -0.221 0.000 1.083 409 L CA 2.047 56.745 54.840 -0.236 0.000 0.752 409 L CB -0.862 41.105 42.059 -0.153 0.000 0.899 409 L HN 0.350 nan 8.230 nan 0.000 0.433 410 A N -1.262 121.556 122.820 -0.004 0.000 1.877 410 A HA -0.152 4.151 4.320 -0.029 0.000 0.216 410 A C 2.268 179.878 177.584 0.042 0.000 1.186 410 A CA 1.958 54.051 52.037 0.093 0.000 0.620 410 A CB -1.089 17.936 19.000 0.042 0.000 0.822 410 A HN 0.271 nan 8.150 nan 0.000 0.443 411 V N -0.059 119.840 119.914 -0.024 0.000 2.626 411 V HA -0.167 3.935 4.120 -0.029 0.000 0.252 411 V C 2.642 178.730 176.094 -0.010 0.000 1.067 411 V CA 2.172 64.463 62.300 -0.015 0.000 1.081 411 V CB -0.384 31.417 31.823 -0.037 0.000 0.686 411 V HN 0.566 nan 8.190 nan 0.000 0.468 412 S N -0.784 114.870 115.700 -0.076 0.000 2.406 412 S HA 0.035 4.487 4.470 -0.029 0.000 0.224 412 S C 1.729 176.303 174.600 -0.044 0.000 1.030 412 S CA 0.836 58.975 58.200 -0.101 0.000 0.958 412 S CB -0.292 62.786 63.200 -0.202 0.000 0.811 412 S HN 0.564 nan 8.310 nan 0.000 0.489 413 F N 2.174 122.135 119.950 0.019 0.000 2.126 413 F HA -0.164 4.349 4.527 -0.024 0.000 0.299 413 F C 2.841 178.653 175.800 0.020 0.000 1.096 413 F CA 1.038 59.049 58.000 0.018 0.000 1.255 413 F CB -0.791 38.219 39.000 0.016 0.000 0.997 413 F HN 0.150 nan 8.300 nan 0.000 0.479 414 T N -0.309 114.371 114.554 0.209 0.000 2.788 414 T HA -0.175 4.157 4.350 -0.029 0.000 0.268 414 T C 1.556 176.323 174.700 0.111 0.000 1.044 414 T CA 1.344 63.524 62.100 0.133 0.000 1.139 414 T CB -0.357 68.572 68.868 0.101 0.000 0.867 414 T HN 0.177 nan 8.240 nan 0.000 0.454 415 N N 1.266 120.023 118.700 0.095 0.000 2.289 415 N HA -0.064 4.659 4.740 -0.029 0.000 0.184 415 N C 1.365 176.923 175.510 0.080 0.000 1.016 415 N CA 0.778 53.875 53.050 0.079 0.000 0.872 415 N CB -0.095 38.426 38.487 0.056 0.000 0.973 415 N HN 0.427 nan 8.380 nan 0.000 0.433 416 E N 0.196 120.456 120.200 0.099 0.000 2.419 416 E HA 0.153 4.485 4.350 -0.029 0.000 0.190 416 E C -0.188 176.464 176.600 0.088 0.000 1.040 416 E CA -0.196 56.261 56.400 0.095 0.000 0.900 416 E CB -0.017 29.756 29.700 0.122 0.000 1.054 416 E HN -0.030 nan 8.360 nan 0.000 0.462 417 S N 0.480 116.230 115.700 0.084 0.000 3.549 417 S HA -0.197 4.255 4.470 -0.029 0.000 0.366 417 S C 0.330 174.956 174.600 0.044 0.000 1.012 417 S CA 0.335 58.571 58.200 0.059 0.000 1.141 417 S CB -1.550 61.675 63.200 0.042 0.000 0.910 417 S HN 0.336 nan 8.310 nan 0.000 0.471 418 L N 1.798 123.062 121.223 0.068 0.000 2.475 418 L HA 0.160 4.483 4.340 -0.029 0.000 0.253 418 L C 1.825 178.674 176.870 -0.034 0.000 1.137 418 L CA -0.642 54.200 54.840 0.004 0.000 1.058 418 L CB 0.387 42.453 42.059 0.012 0.000 1.382 418 L HN 0.317 nan 8.230 nan 0.000 0.416 419 Q N 1.074 120.860 119.800 -0.022 0.000 2.020 419 Q HA -0.218 4.105 4.340 -0.029 0.000 0.202 419 Q C 1.913 177.894 176.000 -0.031 0.000 0.982 419 Q CA 1.068 56.868 55.803 -0.004 0.000 0.838 419 Q CB -0.327 28.405 28.738 -0.009 0.000 0.899 419 Q HN 0.509 nan 8.270 nan 0.000 0.423 420 R N 1.178 121.638 120.500 -0.067 0.000 2.112 420 R HA -0.213 4.109 4.340 -0.029 0.000 0.242 420 R C 2.084 178.289 176.300 -0.158 0.000 1.137 420 R CA 2.289 58.337 56.100 -0.086 0.000 0.944 420 R CB -0.140 30.103 30.300 -0.095 0.000 0.857 420 R HN 0.373 nan 8.270 nan 0.000 0.435 421 Q N -0.346 119.262 119.800 -0.319 0.000 2.079 421 Q HA -0.007 4.316 4.340 -0.029 0.000 0.200 421 Q C 2.117 177.897 176.000 -0.366 0.000 0.974 421 Q CA 1.900 57.338 55.803 -0.608 0.000 0.840 421 Q CB -0.315 27.520 28.738 -1.504 0.000 0.898 421 Q HN 0.474 nan 8.270 nan 0.000 0.430 422 A N -0.068 122.660 122.820 -0.153 0.000 1.883 422 A HA -0.238 4.064 4.320 -0.029 0.000 0.217 422 A C 2.275 179.892 177.584 0.055 0.000 1.186 422 A CA 1.632 53.731 52.037 0.104 0.000 0.624 422 A CB -1.114 17.953 19.000 0.111 0.000 0.822 422 A HN 0.547 nan 8.150 nan 0.000 0.444 423 C N -0.791 118.514 119.300 0.009 0.000 2.440 423 C HA -0.050 4.392 4.460 -0.029 0.000 0.278 423 C C 2.586 177.589 174.990 0.022 0.000 1.295 423 C CA 0.964 59.980 59.018 -0.005 0.000 1.738 423 C CB -1.351 26.391 27.740 0.003 0.000 1.987 423 C HN 0.666 nan 8.230 nan 0.000 0.492 424 E N 0.596 120.799 120.200 0.005 0.000 2.110 424 E HA -0.148 4.184 4.350 -0.029 0.000 0.193 424 E C 1.987 178.639 176.600 0.087 0.000 0.988 424 E CA 0.989 57.401 56.400 0.020 0.000 0.804 424 E CB -0.027 29.656 29.700 -0.027 0.000 0.745 424 E HN 0.552 nan 8.360 nan 0.000 0.458 425 I N 0.729 121.382 120.570 0.138 0.000 2.333 425 I HA -0.175 3.977 4.170 -0.029 0.000 0.246 425 I C 2.329 178.597 176.117 0.253 0.000 1.106 425 I CA 0.939 62.372 61.300 0.222 0.000 1.411 425 I CB -0.884 37.298 38.000 0.303 0.000 1.082 425 I HN 0.168 nan 8.210 nan 0.000 0.420 426 L N 0.161 121.509 121.223 0.207 0.000 2.079 426 L HA -0.211 4.111 4.340 -0.029 0.000 0.210 426 L C 2.797 179.927 176.870 0.434 0.000 1.081 426 L CA 1.188 56.206 54.840 0.297 0.000 0.752 426 L CB -0.572 41.520 42.059 0.056 0.000 0.896 426 L HN 0.234 nan 8.230 nan 0.000 0.433 427 R N 0.207 120.856 120.500 0.249 0.000 2.092 427 R HA -0.164 4.158 4.340 -0.029 0.000 0.231 427 R C 1.663 178.012 176.300 0.082 0.000 1.119 427 R CA 1.712 57.893 56.100 0.135 0.000 0.970 427 R CB -0.170 30.162 30.300 0.053 0.000 0.864 427 R HN 0.337 nan 8.270 nan 0.000 0.440 428 D N -0.816 119.664 120.400 0.133 0.000 2.144 428 D HA -0.165 4.457 4.640 -0.029 0.000 0.200 428 D C 1.370 177.805 176.300 0.226 0.000 0.978 428 D CA 0.786 54.857 54.000 0.118 0.000 0.833 428 D CB -0.380 40.564 40.800 0.239 0.000 0.961 428 D HN 0.302 nan 8.370 nan 0.000 0.470 429 W N 0.636 122.021 121.300 0.142 0.000 2.358 429 W HA -0.148 4.493 4.660 -0.032 0.000 0.303 429 W C 1.839 178.399 176.519 0.068 0.000 1.208 429 W CA 0.796 58.232 57.345 0.152 0.000 1.274 429 W CB -0.237 29.324 29.460 0.170 0.000 1.138 429 W HN -0.058 nan 8.180 nan 0.000 0.515 430 L N 1.489 122.817 121.223 0.176 0.000 2.072 430 L HA -0.096 4.226 4.340 -0.029 0.000 0.205 430 L C 2.748 179.504 176.870 -0.191 0.000 1.079 430 L CA 2.404 57.178 54.840 -0.111 0.000 0.752 430 L CB -1.161 40.720 42.059 -0.296 0.000 0.906 430 L HN 0.175 nan 8.230 nan 0.000 0.436 431 R N -2.371 118.006 120.500 -0.205 0.000 2.115 431 R HA -0.142 4.181 4.340 -0.029 0.000 0.226 431 R C 1.771 177.875 176.300 -0.326 0.000 1.100 431 R CA 1.607 57.529 56.100 -0.297 0.000 0.980 431 R CB -0.896 29.171 30.300 -0.388 0.000 0.875 431 R HN 0.337 nan 8.270 nan 0.000 0.445 432 Y N 1.272 121.483 120.300 -0.149 0.000 2.511 432 Y HA 0.171 4.704 4.550 -0.028 0.000 0.279 432 Y C 0.322 176.057 175.900 -0.274 0.000 1.157 432 Y CA -0.188 57.809 58.100 -0.170 0.000 1.300 432 Y CB 0.725 39.108 38.460 -0.128 0.000 1.052 432 Y HN -0.036 nan 8.280 nan 0.000 0.529 433 T N 2.786 117.166 114.554 -0.291 0.000 2.761 433 T HA 0.055 4.388 4.350 -0.029 0.000 0.296 433 T C -1.654 172.922 174.700 -0.207 0.000 0.934 433 T CA -1.312 60.559 62.100 -0.381 0.000 1.091 433 T CB 1.162 69.630 68.868 -0.666 0.000 0.896 433 T HN 0.009 nan 8.240 nan 0.000 0.515 434 P HA -0.203 nan 4.420 nan 0.000 0.217 434 P C 1.353 178.550 177.300 -0.172 0.000 1.158 434 P CA 1.130 64.150 63.100 -0.133 0.000 0.887 434 P CB 0.150 31.781 31.700 -0.115 0.000 0.792 435 A N -2.154 120.474 122.820 -0.320 0.000 1.929 435 A HA -0.139 4.164 4.320 -0.029 0.000 0.216 435 A C 1.506 178.829 177.584 -0.434 0.000 1.176 435 A CA 1.267 53.020 52.037 -0.474 0.000 0.628 435 A CB -1.455 17.063 19.000 -0.802 0.000 0.816 435 A HN 0.212 nan 8.150 nan 0.000 0.444 436 Y N -1.072 119.170 120.300 -0.097 0.000 2.458 436 Y HA 0.445 4.977 4.550 -0.030 0.000 0.256 436 Y C 2.376 178.090 175.900 -0.310 0.000 1.159 436 Y CA -0.336 57.626 58.100 -0.229 0.000 1.261 436 Y CB -0.476 37.825 38.460 -0.267 0.000 1.119 436 Y HN 0.264 nan 8.280 nan 0.000 0.524 437 A N 0.904 123.672 122.820 -0.085 0.000 1.986 437 A HA -0.268 4.034 4.320 -0.029 0.000 0.220 437 A C 2.008 179.530 177.584 -0.104 0.000 1.171 437 A CA 2.196 54.169 52.037 -0.106 0.000 0.640 437 A CB -1.072 17.887 19.000 -0.068 0.000 0.811 437 A HN 0.708 nan 8.150 nan 0.000 0.451 438 H N -0.761 118.264 119.070 -0.075 0.000 2.546 438 H HA 0.119 4.658 4.556 -0.029 0.000 0.277 438 H C 1.554 176.850 175.328 -0.053 0.000 1.004 438 H CA 1.087 57.098 56.048 -0.063 0.000 1.231 438 H CB -0.518 29.209 29.762 -0.058 0.000 1.382 438 H HN 0.483 nan 8.280 nan 0.000 0.580 439 L N 0.877 121.779 121.223 -0.535 0.000 2.240 439 L HA 0.033 4.355 4.340 -0.029 0.000 0.211 439 L C 1.028 177.783 176.870 -0.193 0.000 1.106 439 L CA 0.081 54.696 54.840 -0.375 0.000 0.793 439 L CB 0.066 41.892 42.059 -0.388 0.000 0.927 439 L HN 0.042 nan 8.230 nan 0.000 0.446 440 V N -1.913 117.896 119.914 -0.175 0.000 3.553 440 V HA 0.184 4.286 4.120 -0.029 0.000 0.287 440 V C 0.881 176.915 176.094 -0.100 0.000 1.111 440 V CA -0.518 61.701 62.300 -0.135 0.000 0.950 440 V CB 1.036 32.766 31.823 -0.155 0.000 1.243 440 V HN 0.229 nan 8.190 nan 0.000 0.443 441 T N 1.994 116.493 114.554 -0.092 0.000 3.247 441 T HA -0.092 4.241 4.350 -0.029 0.000 0.434 441 T C -1.330 173.339 174.700 -0.051 0.000 0.770 441 T CA -0.078 61.979 62.100 -0.072 0.000 2.236 441 T CB -1.356 67.465 68.868 -0.079 0.000 1.678 441 T HN 0.812 nan 8.240 nan 0.000 0.645 467 L N 1.319 122.568 121.223 0.043 0.000 2.013 467 L HA -0.048 4.274 4.340 -0.029 0.000 0.212 467 L C 2.180 179.077 176.870 0.045 0.000 1.073 467 L CA 2.410 57.269 54.840 0.031 0.000 0.753 467 L CB -0.491 41.583 42.059 0.025 0.000 0.890 467 L HN 0.874 nan 8.230 nan 0.000 0.432 468 F N 0.162 120.082 119.950 -0.050 0.000 2.095 468 F HA -0.300 4.209 4.527 -0.030 0.000 0.298 468 F C 2.142 177.904 175.800 -0.064 0.000 1.104 468 F CA 1.616 59.576 58.000 -0.066 0.000 1.232 468 F CB -0.212 38.745 39.000 -0.071 0.000 0.987 468 F HN -0.034 nan 8.300 nan 0.000 0.475 469 L N 1.004 122.300 121.223 0.122 0.000 1.989 469 L HA -0.255 4.067 4.340 -0.029 0.000 0.211 469 L C 2.614 179.429 176.870 -0.092 0.000 1.071 469 L CA 2.459 57.312 54.840 0.022 0.000 0.749 469 L CB -1.337 40.770 42.059 0.080 0.000 0.890 469 L HN 0.433 nan 8.230 nan 0.000 0.431 470 E N -1.335 118.829 120.200 -0.060 0.000 2.150 470 E HA -0.146 4.187 4.350 -0.029 0.000 0.193 470 E C 1.996 178.540 176.600 -0.093 0.000 0.985 470 E CA 1.338 57.699 56.400 -0.064 0.000 0.814 470 E CB -0.504 29.173 29.700 -0.038 0.000 0.752 470 E HN 0.281 nan 8.360 nan 0.000 0.466 471 V N 1.520 121.354 119.914 -0.134 0.000 2.453 471 V HA -0.228 3.874 4.120 -0.029 0.000 0.247 471 V C 2.534 178.531 176.094 -0.161 0.000 1.048 471 V CA 2.059 64.289 62.300 -0.117 0.000 1.049 471 V CB -0.547 31.189 31.823 -0.145 0.000 0.672 471 V HN 0.278 nan 8.190 nan 0.000 0.457 472 K N 0.094 120.254 120.400 -0.400 0.000 2.057 472 K HA -0.191 4.111 4.320 -0.029 0.000 0.207 472 K C 2.118 178.613 176.600 -0.175 0.000 1.049 472 K CA 1.474 57.506 56.287 -0.426 0.000 0.931 472 K CB -0.088 32.066 32.500 -0.578 0.000 0.714 472 K HN 0.356 nan 8.250 nan 0.000 0.440 473 E N 0.775 120.901 120.200 -0.123 0.000 2.153 473 E HA -0.169 4.163 4.350 -0.029 0.000 0.194 473 E C 2.070 178.635 176.600 -0.058 0.000 0.988 473 E CA 0.868 57.228 56.400 -0.065 0.000 0.811 473 E CB -0.098 29.572 29.700 -0.051 0.000 0.746 473 E HN 0.398 nan 8.360 nan 0.000 0.466 474 L N -0.513 120.672 121.223 -0.064 0.000 2.056 474 L HA -0.142 4.180 4.340 -0.029 0.000 0.207 474 L C 2.326 179.086 176.870 -0.184 0.000 1.078 474 L CA 1.009 55.779 54.840 -0.118 0.000 0.749 474 L CB -0.313 41.667 42.059 -0.131 0.000 0.901 474 L HN 0.045 nan 8.230 nan 0.000 0.433 475 F N -0.481 119.352 119.950 -0.195 0.000 2.234 475 F HA -0.121 4.388 4.527 -0.030 0.000 0.296 475 F C 2.235 177.931 175.800 -0.173 0.000 1.089 475 F CA 0.986 58.856 58.000 -0.216 0.000 1.343 475 F CB -0.268 38.569 39.000 -0.272 0.000 1.040 475 F HN -0.095 nan 8.300 nan 0.000 0.498 476 L N -0.691 120.549 121.223 0.027 0.000 2.083 476 L HA -0.208 4.115 4.340 -0.029 0.000 0.209 476 L C 2.668 179.534 176.870 -0.007 0.000 1.083 476 L CA 1.082 55.929 54.840 0.011 0.000 0.752 476 L CB -0.963 41.102 42.059 0.011 0.000 0.899 476 L HN 0.136 nan 8.230 nan 0.000 0.433 477 A N 0.063 122.862 122.820 -0.034 0.000 1.898 477 A HA -0.140 4.163 4.320 -0.029 0.000 0.216 477 A C 2.561 180.131 177.584 -0.025 0.000 1.181 477 A CA 1.605 53.624 52.037 -0.030 0.000 0.620 477 A CB -0.664 18.304 19.000 -0.053 0.000 0.819 477 A HN 0.382 nan 8.150 nan 0.000 0.442 478 A N -0.358 122.393 122.820 -0.114 0.000 1.865 478 A HA -0.071 4.231 4.320 -0.029 0.000 0.217 478 A C 2.227 179.806 177.584 -0.007 0.000 1.191 478 A CA 1.972 53.916 52.037 -0.155 0.000 0.623 478 A CB -1.191 17.399 19.000 -0.684 0.000 0.826 478 A HN 0.451 nan 8.150 nan 0.000 0.444 479 V N 0.171 120.064 119.914 -0.036 0.000 2.278 479 V HA -0.312 3.790 4.120 -0.029 0.000 0.251 479 V C 2.514 178.649 176.094 0.068 0.000 1.062 479 V CA 2.410 64.730 62.300 0.033 0.000 1.038 479 V CB -0.834 31.007 31.823 0.029 0.000 0.646 479 V HN 0.537 nan 8.190 nan 0.000 0.447 480 R N -0.826 119.708 120.500 0.055 0.000 2.323 480 R HA 0.116 4.439 4.340 -0.029 0.000 0.198 480 R C 2.128 178.471 176.300 0.072 0.000 0.988 480 R CA 0.302 56.435 56.100 0.055 0.000 1.041 480 R CB -0.238 30.085 30.300 0.038 0.000 0.926 480 R HN 0.463 nan 8.270 nan 0.000 0.476 481 L N 0.506 121.796 121.223 0.111 0.000 1.989 481 L HA -0.174 4.148 4.340 -0.029 0.000 0.211 481 L C 0.654 177.573 176.870 0.082 0.000 1.071 481 L CA 1.304 56.215 54.840 0.119 0.000 0.749 481 L CB -0.102 42.069 42.059 0.187 0.000 0.890 481 L HN 0.102 nan 8.230 nan 0.000 0.431 482 D N -1.123 119.331 120.400 0.091 0.000 2.454 482 D HA 0.169 4.791 4.640 -0.029 0.000 0.247 482 D C -1.859 174.478 176.300 0.062 0.000 1.129 482 D CA -2.116 51.921 54.000 0.063 0.000 0.877 482 D CB 1.407 42.242 40.800 0.058 0.000 1.082 482 D HN -0.065 nan 8.370 nan 0.000 0.537 483 P HA 0.000 nan 4.420 nan 0.000 0.245 483 P C 1.074 178.394 177.300 0.034 0.000 1.206 483 P CA 0.448 63.572 63.100 0.040 0.000 0.781 483 P CB 0.142 31.861 31.700 0.032 0.000 0.994 484 T N -3.016 111.557 114.554 0.032 0.000 3.023 484 T HA 0.042 4.374 4.350 -0.029 0.000 0.266 484 T C 0.965 175.684 174.700 0.032 0.000 1.093 484 T CA 0.512 62.628 62.100 0.028 0.000 1.129 484 T CB -0.554 68.327 68.868 0.023 0.000 0.899 484 T HN 0.248 nan 8.240 nan 0.000 0.491 485 S N -0.141 115.583 115.700 0.040 0.000 2.661 485 S HA 0.747 5.200 4.470 -0.029 0.000 0.285 485 S C -1.056 173.578 174.600 0.057 0.000 1.138 485 S CA -1.224 57.004 58.200 0.045 0.000 0.855 485 S CB 1.494 64.722 63.200 0.047 0.000 1.136 485 S HN 0.286 nan 8.310 nan 0.000 0.484 486 I N 1.531 122.135 120.570 0.057 0.000 2.406 486 I HA 0.330 4.482 4.170 -0.029 0.000 0.290 486 I C -0.888 175.279 176.117 0.083 0.000 0.999 486 I CA -0.477 60.860 61.300 0.062 0.000 1.124 486 I CB 1.604 39.629 38.000 0.041 0.000 1.289 486 I HN 0.659 nan 8.210 nan 0.000 0.441 487 D N 9.410 129.878 120.400 0.114 0.000 2.339 487 D HA 0.176 4.799 4.640 -0.029 0.000 0.241 487 D C -1.549 174.819 176.300 0.113 0.000 1.183 487 D CA -2.181 51.912 54.000 0.154 0.000 0.859 487 D CB 1.693 42.650 40.800 0.261 0.000 1.067 487 D HN 0.232 nan 8.370 nan 0.000 0.484 488 P HA -0.108 nan 4.420 nan 0.000 0.218 488 P C 0.649 177.979 177.300 0.050 0.000 1.149 488 P CA 0.759 63.892 63.100 0.057 0.000 0.817 488 P CB 0.638 32.366 31.700 0.047 0.000 0.785 489 D N -0.029 120.433 120.400 0.104 0.000 2.097 489 D HA -0.091 4.531 4.640 -0.029 0.000 0.197 489 D C 2.182 178.433 176.300 -0.081 0.000 0.984 489 D CA 0.957 54.987 54.000 0.051 0.000 0.826 489 D CB -0.757 40.242 40.800 0.330 0.000 0.973 489 D HN 0.023 nan 8.370 nan 0.000 0.460 490 V N 1.683 121.646 119.914 0.082 0.000 2.295 490 V HA -0.237 3.865 4.120 -0.029 0.000 0.246 490 V C 2.584 178.687 176.094 0.014 0.000 1.049 490 V CA 1.455 63.790 62.300 0.059 0.000 1.024 490 V CB -0.459 31.357 31.823 -0.011 0.000 0.648 490 V HN 0.134 nan 8.190 nan 0.000 0.447 491 Q N -0.668 119.124 119.800 -0.015 0.000 2.061 491 Q HA -0.224 4.098 4.340 -0.029 0.000 0.204 491 Q C 2.437 178.336 176.000 -0.168 0.000 0.984 491 Q CA 2.216 57.976 55.803 -0.072 0.000 0.846 491 Q CB -1.129 27.583 28.738 -0.043 0.000 0.902 491 Q HN 0.690 nan 8.270 nan 0.000 0.421 492 C N 0.052 119.292 119.300 -0.100 0.000 2.413 492 C HA -0.108 4.334 4.460 -0.029 0.000 0.276 492 C C 2.753 177.622 174.990 -0.200 0.000 1.236 492 C CA 0.832 59.834 59.018 -0.027 0.000 1.735 492 C CB -1.479 26.275 27.740 0.022 0.000 2.031 492 C HN 0.714 nan 8.230 nan 0.000 0.474 493 G N 0.239 108.826 108.800 -0.356 0.000 2.446 493 G HA2 -0.237 3.705 3.960 -0.029 0.000 0.217 493 G HA3 -0.237 3.705 3.960 -0.029 0.000 0.217 493 G C 1.499 175.878 174.900 -0.868 0.000 1.168 493 G CA 1.052 45.781 45.100 -0.618 0.000 0.771 493 G HN 0.441 nan 8.290 nan 0.000 0.551 494 L N 1.693 122.476 121.223 -0.733 0.000 2.083 494 L HA 0.132 4.454 4.340 -0.029 0.000 0.209 494 L C 2.814 179.337 176.870 -0.578 0.000 1.083 494 L CA 2.097 56.515 54.840 -0.703 0.000 0.752 494 L CB -0.976 40.881 42.059 -0.338 0.000 0.899 494 L HN 0.185 nan 8.230 nan 0.000 0.433 495 G N -1.409 107.074 108.800 -0.528 0.000 2.422 495 G HA2 -0.188 3.755 3.960 -0.029 0.000 0.218 495 G HA3 -0.188 3.755 3.960 -0.029 0.000 0.218 495 G C 1.534 176.229 174.900 -0.342 0.000 1.146 495 G CA 1.005 45.645 45.100 -0.767 0.000 0.769 495 G HN 0.329 nan 8.290 nan 0.000 0.547 496 V N 0.764 120.559 119.914 -0.200 0.000 2.427 496 V HA -0.094 4.008 4.120 -0.029 0.000 0.248 496 V C 2.879 178.896 176.094 -0.128 0.000 1.051 496 V CA 1.227 63.497 62.300 -0.050 0.000 1.048 496 V CB -0.403 31.364 31.823 -0.093 0.000 0.666 496 V HN 0.332 nan 8.190 nan 0.000 0.456 497 L N -1.083 119.930 121.223 -0.350 0.000 1.989 497 L HA -0.205 4.118 4.340 -0.029 0.000 0.211 497 L C 2.417 179.217 176.870 -0.117 0.000 1.071 497 L CA 2.042 56.669 54.840 -0.354 0.000 0.749 497 L CB -0.561 41.016 42.059 -0.803 0.000 0.890 497 L HN 0.255 nan 8.230 nan 0.000 0.431 498 F N -0.313 119.586 119.950 -0.085 0.000 2.216 498 F HA -0.204 4.305 4.527 -0.030 0.000 0.300 498 F C 2.263 177.987 175.800 -0.126 0.000 1.085 498 F CA 1.026 58.983 58.000 -0.071 0.000 1.326 498 F CB -0.386 38.527 39.000 -0.144 0.000 1.027 498 F HN 0.157 nan 8.300 nan 0.000 0.497 499 N N 0.640 119.401 118.700 0.103 0.000 2.084 499 N HA -0.157 4.566 4.740 -0.029 0.000 0.190 499 N C 1.895 177.401 175.510 -0.007 0.000 1.030 499 N CA 0.874 53.966 53.050 0.071 0.000 0.849 499 N CB -0.373 38.256 38.487 0.237 0.000 1.012 499 N HN 0.164 nan 8.380 nan 0.000 0.423 500 L N 0.098 121.345 121.223 0.040 0.000 2.013 500 L HA -0.212 4.110 4.340 -0.029 0.000 0.212 500 L C 1.753 178.559 176.870 -0.107 0.000 1.073 500 L CA 1.546 56.398 54.840 0.021 0.000 0.753 500 L CB -0.475 41.653 42.059 0.115 0.000 0.890 500 L HN 0.354 nan 8.230 nan 0.000 0.432 501 S N -1.313 114.298 115.700 -0.147 0.000 2.631 501 S HA 0.162 4.614 4.470 -0.029 0.000 0.217 501 S C 1.379 175.818 174.600 -0.269 0.000 0.958 501 S CA 0.280 58.290 58.200 -0.316 0.000 0.920 501 S CB 0.475 63.435 63.200 -0.400 0.000 0.776 501 S HN 0.579 nan 8.310 nan 0.000 0.517 502 G N 1.317 109.884 108.800 -0.389 0.000 2.153 502 G HA2 -0.266 3.676 3.960 -0.029 0.000 0.252 502 G HA3 -0.266 3.676 3.960 -0.029 0.000 0.252 502 G C -0.158 174.289 174.900 -0.754 0.000 0.994 502 G CA 0.224 44.868 45.100 -0.761 0.000 0.698 502 G HN 0.632 nan 8.290 nan 0.000 0.521 503 E N 0.068 120.018 120.200 -0.416 0.000 1.979 503 E HA 0.346 4.679 4.350 -0.029 0.000 0.285 503 E C 0.772 177.246 176.600 -0.209 0.000 1.188 503 E CA -0.570 55.693 56.400 -0.229 0.000 1.214 503 E CB -0.088 29.570 29.700 -0.071 0.000 1.210 503 E HN 0.669 nan 8.360 nan 0.000 0.477 504 Y N 0.371 120.675 120.300 0.007 0.000 2.293 504 Y HA -0.194 4.338 4.550 -0.030 0.000 0.291 504 Y C 1.876 177.759 175.900 -0.029 0.000 1.137 504 Y CA 0.411 58.523 58.100 0.020 0.000 1.202 504 Y CB 0.151 38.630 38.460 0.033 0.000 0.990 504 Y HN 0.301 nan 8.280 nan 0.000 0.537 505 D N 0.507 120.941 120.400 0.056 0.000 2.104 505 D HA -0.159 4.463 4.640 -0.029 0.000 0.194 505 D C 1.854 178.064 176.300 -0.151 0.000 0.994 505 D CA 1.400 55.379 54.000 -0.035 0.000 0.830 505 D CB -0.183 40.581 40.800 -0.061 0.000 0.959 505 D HN 0.291 nan 8.370 nan 0.000 0.452 506 K N 0.342 120.545 120.400 -0.328 0.000 2.148 506 K HA -0.006 4.296 4.320 -0.029 0.000 0.204 506 K C 2.057 178.363 176.600 -0.489 0.000 1.050 506 K CA 0.934 56.820 56.287 -0.668 0.000 0.942 506 K CB -0.006 31.572 32.500 -1.538 0.000 0.724 506 K HN 0.028 nan 8.250 nan 0.000 0.446 507 A N 1.088 123.781 122.820 -0.211 0.000 1.930 507 A HA -0.097 4.205 4.320 -0.029 0.000 0.217 507 A C 2.356 179.819 177.584 -0.202 0.000 1.175 507 A CA 1.128 53.076 52.037 -0.148 0.000 0.627 507 A CB -0.560 18.483 19.000 0.072 0.000 0.815 507 A HN 0.043 nan 8.150 nan 0.000 0.443 508 V N 0.877 120.796 119.914 0.009 0.000 2.255 508 V HA -0.299 3.804 4.120 -0.029 0.000 0.247 508 V C 2.241 178.325 176.094 -0.017 0.000 1.051 508 V CA 2.441 64.787 62.300 0.077 0.000 1.018 508 V CB -0.885 30.970 31.823 0.053 0.000 0.641 508 V HN 0.513 nan 8.190 nan 0.000 0.445 509 D N -0.382 119.965 120.400 -0.088 0.000 2.116 509 D HA -0.180 4.443 4.640 -0.029 0.000 0.193 509 D C 2.183 178.423 176.300 -0.101 0.000 0.998 509 D CA 1.912 55.857 54.000 -0.092 0.000 0.836 509 D CB -0.602 40.124 40.800 -0.123 0.000 0.951 509 D HN 0.498 nan 8.370 nan 0.000 0.449 510 C N 0.133 119.330 119.300 -0.171 0.000 2.436 510 C HA -0.128 4.315 4.460 -0.029 0.000 0.277 510 C C 2.698 177.578 174.990 -0.183 0.000 1.241 510 C CA 0.215 59.109 59.018 -0.207 0.000 1.721 510 C CB -1.479 26.067 27.740 -0.323 0.000 2.043 510 C HN 0.283 nan 8.230 nan 0.000 0.472 511 F N 1.220 121.128 119.950 -0.070 0.000 2.171 511 F HA -0.178 4.332 4.527 -0.028 0.000 0.300 511 F C 2.663 178.347 175.800 -0.194 0.000 1.090 511 F CA 1.570 59.489 58.000 -0.135 0.000 1.293 511 F CB -0.959 37.960 39.000 -0.136 0.000 1.013 511 F HN 0.184 nan 8.300 nan 0.000 0.486 512 T N 0.017 114.575 114.554 0.007 0.000 2.746 512 T HA -0.209 4.124 4.350 -0.029 0.000 0.267 512 T C 2.250 176.910 174.700 -0.067 0.000 1.039 512 T CA 1.168 63.221 62.100 -0.078 0.000 1.142 512 T CB -0.612 68.232 68.868 -0.039 0.000 0.866 512 T HN 0.331 nan 8.240 nan 0.000 0.444 513 A N 1.681 124.475 122.820 -0.044 0.000 1.883 513 A HA 0.056 4.358 4.320 -0.029 0.000 0.217 513 A C 2.684 180.252 177.584 -0.027 0.000 1.186 513 A CA 2.025 54.044 52.037 -0.030 0.000 0.624 513 A CB -1.230 17.754 19.000 -0.028 0.000 0.822 513 A HN 0.526 nan 8.150 nan 0.000 0.444 514 A N -0.537 122.266 122.820 -0.028 0.000 1.902 514 A HA -0.044 4.258 4.320 -0.029 0.000 0.217 514 A C 2.160 179.704 177.584 -0.068 0.000 1.181 514 A CA 1.524 53.547 52.037 -0.022 0.000 0.623 514 A CB -0.575 18.433 19.000 0.014 0.000 0.818 514 A HN 0.479 nan 8.150 nan 0.000 0.443 515 L N 0.501 121.637 121.223 -0.146 0.000 2.201 515 L HA -0.137 4.186 4.340 -0.029 0.000 0.212 515 L C 2.896 179.706 176.870 -0.099 0.000 1.105 515 L CA 1.292 55.985 54.840 -0.245 0.000 0.775 515 L CB -0.328 41.384 42.059 -0.578 0.000 0.913 515 L HN 0.640 nan 8.230 nan 0.000 0.440 516 S N -1.206 114.465 115.700 -0.050 0.000 2.447 516 S HA -0.094 4.358 4.470 -0.029 0.000 0.233 516 S C 1.677 176.290 174.600 0.021 0.000 1.006 516 S CA 0.979 59.182 58.200 0.006 0.000 0.957 516 S CB -0.256 62.950 63.200 0.010 0.000 0.773 516 S HN 0.200 nan 8.310 nan 0.000 0.507 517 V N 0.845 120.766 119.914 0.012 0.000 2.672 517 V HA 0.258 4.361 4.120 -0.029 0.000 0.242 517 V C 1.366 177.479 176.094 0.032 0.000 1.059 517 V CA 0.664 62.980 62.300 0.028 0.000 1.081 517 V CB -0.392 31.450 31.823 0.032 0.000 0.752 517 V HN 0.350 nan 8.190 nan 0.000 0.472 518 R N 1.302 121.811 120.500 0.014 0.000 3.050 518 R HA 0.242 4.564 4.340 -0.029 0.000 0.275 518 R C -1.882 174.436 176.300 0.031 0.000 1.373 518 R CA -1.398 54.716 56.100 0.024 0.000 1.612 518 R CB 0.752 31.055 30.300 0.006 0.000 1.218 518 R HN 0.352 nan 8.270 nan 0.000 0.621 519 P HA -0.084 nan 4.420 nan 0.000 0.226 519 P C -0.010 177.502 177.300 0.354 0.000 1.153 519 P CA 0.919 64.139 63.100 0.200 0.000 0.777 519 P CB 0.409 32.222 31.700 0.189 0.000 0.794 520 N N -0.126 118.716 118.700 0.236 0.000 2.235 520 N HA 0.002 4.724 4.740 -0.029 0.000 0.209 520 N C 0.170 175.837 175.510 0.261 0.000 1.122 520 N CA 0.199 53.400 53.050 0.253 0.000 0.845 520 N CB -0.244 38.340 38.487 0.161 0.000 1.004 520 N HN 0.116 nan 8.380 nan 0.000 0.499 521 D N 0.967 121.485 120.400 0.197 0.000 2.402 521 D HA -0.049 4.573 4.640 -0.029 0.000 0.235 521 D C 1.232 177.628 176.300 0.160 0.000 1.226 521 D CA -0.500 53.547 54.000 0.077 0.000 0.918 521 D CB 0.211 40.971 40.800 -0.066 0.000 1.043 521 D HN 0.310 nan 8.370 nan 0.000 0.506 522 Y N 2.784 123.170 120.300 0.145 0.000 2.165 522 Y HA -0.162 4.368 4.550 -0.034 0.000 0.286 522 Y C 1.742 177.651 175.900 0.015 0.000 1.155 522 Y CA 0.843 59.025 58.100 0.136 0.000 1.164 522 Y CB -0.581 37.864 38.460 -0.024 0.000 0.978 522 Y HN 0.270 nan 8.280 nan 0.000 0.513 523 L N 0.218 120.906 121.223 -0.891 0.000 2.127 523 L HA -0.190 4.133 4.340 -0.029 0.000 0.211 523 L C 2.699 179.402 176.870 -0.278 0.000 1.089 523 L CA 1.282 55.745 54.840 -0.629 0.000 0.757 523 L CB -0.510 41.135 42.059 -0.691 0.000 0.899 523 L HN 0.400 nan 8.230 nan 0.000 0.434 524 L N -1.582 119.484 121.223 -0.262 0.000 2.131 524 L HA -0.153 4.169 4.340 -0.029 0.000 0.206 524 L C 2.344 179.034 176.870 -0.300 0.000 1.087 524 L CA 1.160 55.815 54.840 -0.308 0.000 0.767 524 L CB -0.170 41.702 42.059 -0.311 0.000 0.917 524 L HN 0.287 nan 8.230 nan 0.000 0.441 525 W N 0.310 121.548 121.300 -0.103 0.000 2.342 525 W HA -0.265 4.376 4.660 -0.032 0.000 0.297 525 W C 2.449 178.939 176.519 -0.049 0.000 1.213 525 W CA 1.526 58.839 57.345 -0.055 0.000 1.251 525 W CB -0.357 29.111 29.460 0.013 0.000 1.136 525 W HN 0.290 nan 8.180 nan 0.000 0.526 526 N N 0.324 119.166 118.700 0.237 0.000 2.142 526 N HA -0.166 4.556 4.740 -0.029 0.000 0.186 526 N C 1.791 177.360 175.510 0.097 0.000 1.023 526 N CA 1.367 54.590 53.050 0.288 0.000 0.852 526 N CB -0.237 38.479 38.487 0.382 0.000 0.998 526 N HN -0.186 nan 8.380 nan 0.000 0.424 527 K N 0.205 120.530 120.400 -0.126 0.000 2.063 527 K HA -0.158 4.145 4.320 -0.029 0.000 0.208 527 K C 1.877 178.228 176.600 -0.415 0.000 1.048 527 K CA 0.852 56.918 56.287 -0.367 0.000 0.928 527 K CB -0.641 31.410 32.500 -0.749 0.000 0.713 527 K HN 0.251 nan 8.250 nan 0.000 0.442 528 L N 0.652 121.655 121.223 -0.366 0.000 1.994 528 L HA -0.093 4.229 4.340 -0.029 0.000 0.208 528 L C 2.215 179.002 176.870 -0.139 0.000 1.071 528 L CA 2.349 57.080 54.840 -0.182 0.000 0.745 528 L CB -1.187 40.794 42.059 -0.129 0.000 0.892 528 L HN 0.217 nan 8.230 nan 0.000 0.431 529 G N -1.003 107.656 108.800 -0.235 0.000 2.476 529 G HA2 -0.322 3.621 3.960 -0.029 0.000 0.218 529 G HA3 -0.322 3.621 3.960 -0.029 0.000 0.218 529 G C 1.583 176.259 174.900 -0.374 0.000 1.164 529 G CA 1.007 45.694 45.100 -0.687 0.000 0.768 529 G HN 0.674 nan 8.290 nan 0.000 0.560 530 A N -0.135 122.688 122.820 0.005 0.000 1.969 530 A HA 0.050 4.353 4.320 -0.029 0.000 0.218 530 A C 2.520 180.121 177.584 0.028 0.000 1.169 530 A CA 2.338 54.457 52.037 0.136 0.000 0.635 530 A CB -0.672 18.416 19.000 0.146 0.000 0.810 530 A HN 0.312 nan 8.150 nan 0.000 0.445 531 T N 0.408 114.975 114.554 0.021 0.000 2.812 531 T HA -0.024 4.308 4.350 -0.029 0.000 0.264 531 T C 1.806 176.510 174.700 0.008 0.000 1.042 531 T CA 1.306 63.464 62.100 0.098 0.000 1.140 531 T CB -0.359 68.679 68.868 0.284 0.000 0.870 531 T HN 0.361 nan 8.240 nan 0.000 0.445 532 L N 0.974 122.187 121.223 -0.017 0.000 2.042 532 L HA -0.142 4.180 4.340 -0.029 0.000 0.210 532 L C 3.033 179.855 176.870 -0.081 0.000 1.076 532 L CA 1.300 56.112 54.840 -0.045 0.000 0.749 532 L CB -0.710 41.305 42.059 -0.074 0.000 0.893 532 L HN 0.242 nan 8.230 nan 0.000 0.432 533 A N 0.357 123.133 122.820 -0.074 0.000 1.883 533 A HA -0.229 4.074 4.320 -0.029 0.000 0.217 533 A C 2.053 179.551 177.584 -0.143 0.000 1.186 533 A CA 2.052 54.060 52.037 -0.047 0.000 0.624 533 A CB -0.633 18.402 19.000 0.059 0.000 0.822 533 A HN 0.459 nan 8.150 nan 0.000 0.444 534 N N 0.148 118.686 118.700 -0.270 0.000 2.289 534 N HA -0.099 4.623 4.740 -0.029 0.000 0.184 534 N C 1.545 176.647 175.510 -0.680 0.000 1.016 534 N CA 1.347 54.051 53.050 -0.578 0.000 0.872 534 N CB -0.593 37.290 38.487 -1.006 0.000 0.973 534 N HN 0.497 nan 8.380 nan 0.000 0.433 535 G N 0.168 108.703 108.800 -0.441 0.000 3.088 535 G HA2 -0.071 3.871 3.960 -0.029 0.000 0.212 535 G HA3 -0.071 3.871 3.960 -0.029 0.000 0.212 535 G C 0.116 174.970 174.900 -0.077 0.000 1.173 535 G CA -0.257 44.747 45.100 -0.160 0.000 0.779 535 G HN 0.138 nan 8.290 nan 0.000 0.540 536 N N -0.019 118.624 118.700 -0.095 0.000 2.741 536 N HA -0.149 4.573 4.740 -0.029 0.000 0.250 536 N C 0.291 175.785 175.510 -0.027 0.000 1.115 536 N CA 0.789 53.811 53.050 -0.046 0.000 0.724 536 N CB -1.277 37.193 38.487 -0.028 0.000 1.090 536 N HN 0.540 nan 8.380 nan 0.000 0.558 537 Q N -0.348 119.433 119.800 -0.032 0.000 3.150 537 Q HA 0.275 4.597 4.340 -0.029 0.000 0.297 537 Q C 0.710 176.696 176.000 -0.024 0.000 1.382 537 Q CA -0.112 55.678 55.803 -0.022 0.000 1.059 537 Q CB 0.209 28.936 28.738 -0.018 0.000 1.559 537 Q HN 0.230 nan 8.270 nan 0.000 0.548 538 S N 1.057 116.750 115.700 -0.013 0.000 2.368 538 S HA -0.199 4.253 4.470 -0.029 0.000 0.225 538 S C 1.740 176.338 174.600 -0.004 0.000 1.030 538 S CA 1.349 59.549 58.200 -0.000 0.000 0.999 538 S CB 0.109 63.314 63.200 0.008 0.000 0.844 538 S HN 0.540 nan 8.310 nan 0.000 0.459 539 E N 1.323 121.519 120.200 -0.008 0.000 2.077 539 E HA -0.177 4.155 4.350 -0.029 0.000 0.193 539 E C 1.785 178.373 176.600 -0.019 0.000 0.989 539 E CA 1.365 57.760 56.400 -0.009 0.000 0.800 539 E CB -0.138 29.558 29.700 -0.007 0.000 0.746 539 E HN 0.427 nan 8.360 nan 0.000 0.452 540 E N -0.124 120.062 120.200 -0.024 0.000 2.106 540 E HA -0.053 4.279 4.350 -0.029 0.000 0.192 540 E C 1.835 178.391 176.600 -0.073 0.000 0.984 540 E CA 1.122 57.505 56.400 -0.029 0.000 0.806 540 E CB -0.320 29.370 29.700 -0.015 0.000 0.750 540 E HN 0.385 nan 8.360 nan 0.000 0.458 541 A N 0.530 123.283 122.820 -0.112 0.000 1.877 541 A HA -0.161 4.142 4.320 -0.029 0.000 0.216 541 A C 2.467 179.864 177.584 -0.312 0.000 1.186 541 A CA 1.375 53.244 52.037 -0.280 0.000 0.620 541 A CB -0.876 18.013 19.000 -0.184 0.000 0.822 541 A HN 0.143 nan 8.150 nan 0.000 0.443 542 V N 0.041 119.921 119.914 -0.056 0.000 2.250 542 V HA -0.352 3.750 4.120 -0.029 0.000 0.250 542 V C 3.086 179.168 176.094 -0.019 0.000 1.060 542 V CA 2.282 64.606 62.300 0.039 0.000 1.030 542 V CB -1.301 30.536 31.823 0.024 0.000 0.643 542 V HN 0.648 nan 8.190 nan 0.000 0.445 543 A N -0.395 122.394 122.820 -0.052 0.000 1.908 543 A HA -0.179 4.123 4.320 -0.029 0.000 0.218 543 A C 2.387 179.913 177.584 -0.096 0.000 1.181 543 A CA 2.437 54.436 52.037 -0.063 0.000 0.627 543 A CB -0.774 18.201 19.000 -0.041 0.000 0.818 543 A HN 0.632 nan 8.150 nan 0.000 0.445 544 A N -1.465 121.304 122.820 -0.085 0.000 1.897 544 A HA -0.018 4.284 4.320 -0.029 0.000 0.215 544 A C 2.090 179.681 177.584 0.012 0.000 1.181 544 A CA 1.298 53.347 52.037 0.019 0.000 0.620 544 A CB -0.826 18.209 19.000 0.059 0.000 0.821 544 A HN 0.637 nan 8.150 nan 0.000 0.443 545 Y N -0.719 119.609 120.300 0.047 0.000 2.224 545 Y HA -0.209 4.324 4.550 -0.029 0.000 0.289 545 Y C 2.731 178.607 175.900 -0.041 0.000 1.146 545 Y CA 1.456 59.570 58.100 0.023 0.000 1.182 545 Y CB -0.164 38.276 38.460 -0.032 0.000 0.983 545 Y HN 0.216 nan 8.280 nan 0.000 0.524 546 R N 0.324 120.858 120.500 0.055 0.000 2.081 546 R HA -0.198 4.124 4.340 -0.029 0.000 0.235 546 R C 2.372 178.598 176.300 -0.124 0.000 1.131 546 R CA 1.374 57.447 56.100 -0.044 0.000 0.960 546 R CB -0.128 30.132 30.300 -0.066 0.000 0.856 546 R HN 0.092 nan 8.270 nan 0.000 0.436 547 R N 0.668 121.012 120.500 -0.260 0.000 2.081 547 R HA -0.031 4.291 4.340 -0.029 0.000 0.235 547 R C 1.859 177.918 176.300 -0.402 0.000 1.131 547 R CA 1.919 57.695 56.100 -0.540 0.000 0.960 547 R CB -0.783 28.762 30.300 -1.259 0.000 0.856 547 R HN 0.274 nan 8.270 nan 0.000 0.436 548 A N 0.437 123.178 122.820 -0.132 0.000 1.940 548 A HA -0.108 4.194 4.320 -0.029 0.000 0.219 548 A C 2.278 179.923 177.584 0.101 0.000 1.176 548 A CA 1.620 53.741 52.037 0.140 0.000 0.631 548 A CB -0.603 18.616 19.000 0.365 0.000 0.814 548 A HN 0.372 nan 8.150 nan 0.000 0.446 549 L N -1.083 120.175 121.223 0.057 0.000 2.156 549 L HA -0.131 4.191 4.340 -0.029 0.000 0.208 549 L C 2.521 179.373 176.870 -0.030 0.000 1.095 549 L CA 1.101 55.958 54.840 0.028 0.000 0.770 549 L CB -0.483 41.586 42.059 0.017 0.000 0.914 549 L HN 0.463 nan 8.230 nan 0.000 0.439 550 E N 0.281 120.440 120.200 -0.068 0.000 2.085 550 E HA -0.221 4.111 4.350 -0.029 0.000 0.194 550 E C 2.301 178.860 176.600 -0.069 0.000 0.994 550 E CA 1.188 57.541 56.400 -0.079 0.000 0.801 550 E CB -0.053 29.574 29.700 -0.122 0.000 0.743 550 E HN 0.450 nan 8.360 nan 0.000 0.453 551 L N -0.008 121.175 121.223 -0.067 0.000 1.988 551 L HA -0.118 4.205 4.340 -0.029 0.000 0.207 551 L C 1.324 178.129 176.870 -0.109 0.000 1.071 551 L CA 0.910 55.726 54.840 -0.039 0.000 0.744 551 L CB 0.013 42.107 42.059 0.059 0.000 0.893 551 L HN 0.041 nan 8.230 nan 0.000 0.433 552 Q N -0.860 118.831 119.800 -0.181 0.000 2.607 552 Q HA 0.217 4.539 4.340 -0.029 0.000 0.247 552 Q C -1.846 174.079 176.000 -0.125 0.000 1.033 552 Q CA -1.722 53.894 55.803 -0.312 0.000 0.769 552 Q CB 1.612 29.787 28.738 -0.940 0.000 1.169 552 Q HN 0.021 nan 8.270 nan 0.000 0.508 553 P HA -0.149 nan 4.420 nan 0.000 0.216 553 P C 1.121 178.419 177.300 -0.004 0.000 1.153 553 P CA 1.356 64.440 63.100 -0.026 0.000 0.858 553 P CB 0.302 31.985 31.700 -0.029 0.000 0.789 554 G N -2.607 106.184 108.800 -0.015 0.000 2.679 554 G HA2 -0.184 3.758 3.960 -0.029 0.000 0.212 554 G HA3 -0.184 3.758 3.960 -0.029 0.000 0.212 554 G C 0.044 174.981 174.900 0.062 0.000 1.137 554 G CA -0.132 44.972 45.100 0.008 0.000 0.787 554 G HN 0.217 nan 8.290 nan 0.000 0.534 555 Y N 2.021 122.277 120.300 -0.073 0.000 2.537 555 Y HA 0.168 4.697 4.550 -0.034 0.000 0.339 555 Y C 1.288 177.206 175.900 0.031 0.000 1.066 555 Y CA -1.330 56.771 58.100 0.001 0.000 1.357 555 Y CB 0.469 38.952 38.460 0.039 0.000 1.175 555 Y HN -0.065 nan 8.280 nan 0.000 0.525 556 I N 5.996 126.377 120.570 -0.316 0.000 2.400 556 I HA -0.173 3.980 4.170 -0.029 0.000 0.248 556 I C 2.194 178.145 176.117 -0.277 0.000 1.109 556 I CA 1.132 62.293 61.300 -0.231 0.000 1.425 556 I CB -0.735 37.162 38.000 -0.170 0.000 1.094 556 I HN 0.681 nan 8.210 nan 0.000 0.425 557 R N 0.689 120.883 120.500 -0.510 0.000 2.115 557 R HA -0.028 4.294 4.340 -0.029 0.000 0.230 557 R C 2.191 178.367 176.300 -0.206 0.000 1.111 557 R CA 1.539 57.477 56.100 -0.270 0.000 0.976 557 R CB -0.832 29.319 30.300 -0.248 0.000 0.870 557 R HN 0.008 nan 8.270 nan 0.000 0.445 558 S N 0.672 116.247 115.700 -0.208 0.000 2.370 558 S HA -0.142 4.310 4.470 -0.029 0.000 0.226 558 S C 1.924 176.411 174.600 -0.188 0.000 1.033 558 S CA 1.587 59.769 58.200 -0.029 0.000 1.011 558 S CB -0.253 63.142 63.200 0.325 0.000 0.852 558 S HN 0.448 nan 8.310 nan 0.000 0.457 559 R N -0.863 119.569 120.500 -0.112 0.000 2.119 559 R HA -0.056 4.266 4.340 -0.029 0.000 0.222 559 R C 2.182 178.439 176.300 -0.073 0.000 1.088 559 R CA 0.868 56.896 56.100 -0.120 0.000 0.984 559 R CB -0.298 29.975 30.300 -0.044 0.000 0.884 559 R HN 0.475 nan 8.270 nan 0.000 0.447 560 Y N 1.748 121.969 120.300 -0.132 0.000 2.133 560 Y HA -0.150 4.384 4.550 -0.027 0.000 0.287 560 Y C 1.711 177.571 175.900 -0.066 0.000 1.134 560 Y CA 1.627 59.735 58.100 0.013 0.000 1.133 560 Y CB -0.469 37.963 38.460 -0.046 0.000 0.987 560 Y HN 0.082 nan 8.280 nan 0.000 0.502 561 N N 0.586 119.026 118.700 -0.434 0.000 2.061 561 N HA -0.205 4.518 4.740 -0.029 0.000 0.193 561 N C 1.928 176.985 175.510 -0.755 0.000 1.030 561 N CA 1.562 54.142 53.050 -0.783 0.000 0.856 561 N CB -0.986 36.712 38.487 -1.314 0.000 1.023 561 N HN 0.419 nan 8.380 nan 0.000 0.424 562 L N 1.016 121.815 121.223 -0.706 0.000 2.013 562 L HA -0.089 4.233 4.340 -0.029 0.000 0.212 562 L C 2.069 178.737 176.870 -0.336 0.000 1.073 562 L CA 2.098 56.703 54.840 -0.392 0.000 0.753 562 L CB -1.243 40.533 42.059 -0.472 0.000 0.890 562 L HN 0.215 nan 8.230 nan 0.000 0.432 563 G N -0.516 108.044 108.800 -0.399 0.000 2.418 563 G HA2 -0.247 3.695 3.960 -0.029 0.000 0.217 563 G HA3 -0.247 3.695 3.960 -0.029 0.000 0.217 563 G C 1.663 176.435 174.900 -0.213 0.000 1.158 563 G CA 1.093 45.853 45.100 -0.568 0.000 0.771 563 G HN 0.489 nan 8.290 nan 0.000 0.545 564 I N 0.749 121.281 120.570 -0.064 0.000 2.226 564 I HA -0.154 3.998 4.170 -0.029 0.000 0.245 564 I C 2.963 179.075 176.117 -0.008 0.000 1.100 564 I CA 0.993 62.287 61.300 -0.009 0.000 1.374 564 I CB -0.197 37.673 38.000 -0.217 0.000 1.057 564 I HN 0.112 nan 8.210 nan 0.000 0.413 565 S N -0.102 115.582 115.700 -0.026 0.000 2.382 565 S HA -0.181 4.272 4.470 -0.029 0.000 0.228 565 S C 2.135 176.750 174.600 0.024 0.000 1.027 565 S CA 1.244 59.468 58.200 0.040 0.000 0.991 565 S CB -0.299 62.983 63.200 0.137 0.000 0.823 565 S HN 0.496 nan 8.310 nan 0.000 0.469 566 C N 1.098 120.398 119.300 0.001 0.000 2.435 566 C HA 0.050 4.492 4.460 -0.029 0.000 0.279 566 C C 2.344 177.343 174.990 0.016 0.000 1.321 566 C CA 0.164 59.183 59.018 0.001 0.000 1.752 566 C CB -1.339 26.404 27.740 0.005 0.000 1.959 566 C HN 0.567 nan 8.230 nan 0.000 0.500 567 I N 1.609 122.228 120.570 0.083 0.000 2.226 567 I HA -0.186 3.966 4.170 -0.029 0.000 0.245 567 I C 2.070 178.271 176.117 0.139 0.000 1.100 567 I CA 1.333 62.754 61.300 0.201 0.000 1.374 567 I CB -0.538 37.597 38.000 0.226 0.000 1.057 567 I HN 0.398 nan 8.210 nan 0.000 0.413 568 N N 0.849 119.595 118.700 0.077 0.000 2.289 568 N HA -0.095 4.627 4.740 -0.029 0.000 0.184 568 N C 1.655 177.183 175.510 0.030 0.000 1.016 568 N CA 1.172 54.254 53.050 0.053 0.000 0.872 568 N CB -0.168 38.339 38.487 0.033 0.000 0.973 568 N HN 0.376 nan 8.380 nan 0.000 0.433 569 L N -0.642 120.583 121.223 0.004 0.000 2.592 569 L HA 0.198 4.520 4.340 -0.029 0.000 0.227 569 L C 1.300 178.123 176.870 -0.079 0.000 1.127 569 L CA 0.150 54.975 54.840 -0.025 0.000 0.884 569 L CB -0.082 41.962 42.059 -0.024 0.000 1.065 569 L HN 0.187 nan 8.230 nan 0.000 0.457 570 G N 0.218 108.937 108.800 -0.135 0.000 2.179 570 G HA2 -0.320 3.622 3.960 -0.029 0.000 0.260 570 G HA3 -0.320 3.622 3.960 -0.029 0.000 0.260 570 G C 0.526 174.990 174.900 -0.725 0.000 0.977 570 G CA 0.084 44.944 45.100 -0.401 0.000 0.641 570 G HN 0.449 nan 8.290 nan 0.000 0.533 571 A N 0.501 123.101 122.820 -0.366 0.000 2.990 571 A HA 0.641 4.944 4.320 -0.029 0.000 0.282 571 A C 0.957 178.434 177.584 -0.179 0.000 1.688 571 A CA 0.844 52.737 52.037 -0.240 0.000 1.391 571 A CB -0.594 18.345 19.000 -0.102 0.000 1.112 571 A HN 0.693 nan 8.150 nan 0.000 0.588 572 H N 0.435 119.527 119.070 0.038 0.000 2.372 572 H HA -0.060 4.478 4.556 -0.030 0.000 0.301 572 H C 2.273 177.627 175.328 0.045 0.000 1.065 572 H CA 1.457 57.538 56.048 0.055 0.000 1.364 572 H CB 0.139 29.953 29.762 0.086 0.000 1.406 572 H HN 0.665 nan 8.280 nan 0.000 0.521 573 R N 1.394 121.990 120.500 0.160 0.000 2.096 573 R HA -0.209 4.113 4.340 -0.029 0.000 0.240 573 R C 2.180 178.485 176.300 0.008 0.000 1.139 573 R CA 2.015 58.197 56.100 0.137 0.000 0.952 573 R CB -0.105 30.273 30.300 0.129 0.000 0.854 573 R HN 0.419 nan 8.270 nan 0.000 0.436 574 E N -0.490 119.679 120.200 -0.052 0.000 2.110 574 E HA -0.187 4.145 4.350 -0.029 0.000 0.193 574 E C 1.809 178.243 176.600 -0.276 0.000 0.988 574 E CA 1.051 57.348 56.400 -0.172 0.000 0.804 574 E CB -0.089 29.552 29.700 -0.099 0.000 0.745 574 E HN 0.526 nan 8.360 nan 0.000 0.458 575 A N 0.528 123.256 122.820 -0.153 0.000 1.858 575 A HA -0.163 4.139 4.320 -0.029 0.000 0.216 575 A C 2.418 179.694 177.584 -0.513 0.000 1.190 575 A CA 1.484 53.342 52.037 -0.299 0.000 0.617 575 A CB -0.872 18.068 19.000 -0.099 0.000 0.827 575 A HN 0.216 nan 8.150 nan 0.000 0.443 576 V N 0.268 120.070 119.914 -0.186 0.000 2.317 576 V HA -0.342 3.760 4.120 -0.029 0.000 0.251 576 V C 2.464 178.382 176.094 -0.293 0.000 1.065 576 V CA 2.552 64.763 62.300 -0.149 0.000 1.049 576 V CB -0.868 30.836 31.823 -0.198 0.000 0.651 576 V HN 0.669 nan 8.190 nan 0.000 0.450 577 E N -1.323 118.678 120.200 -0.331 0.000 2.072 577 E HA -0.200 4.132 4.350 -0.029 0.000 0.191 577 E C 2.222 178.628 176.600 -0.322 0.000 0.985 577 E CA 1.194 57.403 56.400 -0.319 0.000 0.801 577 E CB -0.194 29.317 29.700 -0.316 0.000 0.750 577 E HN 0.688 nan 8.360 nan 0.000 0.452 578 H N -0.255 118.634 119.070 -0.301 0.000 2.387 578 H HA -0.099 4.439 4.556 -0.030 0.000 0.299 578 H C 1.997 177.187 175.328 -0.231 0.000 1.090 578 H CA 1.074 56.941 56.048 -0.303 0.000 1.332 578 H CB -0.381 29.133 29.762 -0.412 0.000 1.386 578 H HN 0.242 nan 8.280 nan 0.000 0.516 579 F N 0.563 120.508 119.950 -0.007 0.000 2.113 579 F HA -0.129 4.380 4.527 -0.030 0.000 0.297 579 F C 2.661 178.332 175.800 -0.214 0.000 1.103 579 F CA 0.232 58.177 58.000 -0.092 0.000 1.248 579 F CB -0.394 38.544 39.000 -0.104 0.000 0.999 579 F HN -0.017 nan 8.300 nan 0.000 0.475 580 L N 0.104 121.289 121.223 -0.064 0.000 2.012 580 L HA -0.246 4.076 4.340 -0.029 0.000 0.210 580 L C 2.324 179.122 176.870 -0.119 0.000 1.073 580 L CA 1.606 56.349 54.840 -0.161 0.000 0.748 580 L CB -0.667 41.289 42.059 -0.172 0.000 0.891 580 L HN 0.201 nan 8.230 nan 0.000 0.431 581 E N -0.197 119.957 120.200 -0.076 0.000 2.106 581 E HA -0.169 4.164 4.350 -0.029 0.000 0.192 581 E C 2.272 178.847 176.600 -0.042 0.000 0.984 581 E CA 0.983 57.356 56.400 -0.045 0.000 0.806 581 E CB -0.092 29.596 29.700 -0.020 0.000 0.750 581 E HN 0.483 nan 8.360 nan 0.000 0.458 582 A N 0.767 123.568 122.820 -0.031 0.000 1.969 582 A HA -0.122 4.180 4.320 -0.029 0.000 0.218 582 A C 2.088 179.606 177.584 -0.109 0.000 1.169 582 A CA 0.854 52.866 52.037 -0.042 0.000 0.635 582 A CB -0.412 18.600 19.000 0.019 0.000 0.810 582 A HN 0.148 nan 8.150 nan 0.000 0.445 583 L N -0.646 120.469 121.223 -0.180 0.000 2.109 583 L HA -0.148 4.175 4.340 -0.029 0.000 0.207 583 L C 2.483 179.271 176.870 -0.136 0.000 1.086 583 L CA 1.362 56.044 54.840 -0.264 0.000 0.760 583 L CB -0.456 41.284 42.059 -0.531 0.000 0.910 583 L HN 0.436 nan 8.230 nan 0.000 0.437 584 N N -0.047 118.596 118.700 -0.095 0.000 2.142 584 N HA -0.164 4.558 4.740 -0.029 0.000 0.186 584 N C 1.904 177.396 175.510 -0.031 0.000 1.023 584 N CA 1.335 54.360 53.050 -0.043 0.000 0.852 584 N CB 0.022 38.491 38.487 -0.030 0.000 0.998 584 N HN 0.085 nan 8.380 nan 0.000 0.424 585 M N 0.480 120.058 119.600 -0.037 0.000 2.080 585 M HA -0.191 4.271 4.480 -0.029 0.000 0.260 585 M C 1.998 178.282 176.300 -0.028 0.000 1.068 585 M CA 1.521 56.804 55.300 -0.028 0.000 1.109 585 M CB -1.049 31.533 32.600 -0.029 0.000 1.342 585 M HN 0.333 nan 8.290 nan 0.000 0.405 586 Q N -0.519 119.255 119.800 -0.044 0.000 2.045 586 Q HA -0.226 4.096 4.340 -0.029 0.000 0.206 586 Q C 2.212 178.204 176.000 -0.014 0.000 0.991 586 Q CA 1.775 57.556 55.803 -0.036 0.000 0.851 586 Q CB -0.343 28.360 28.738 -0.058 0.000 0.911 586 Q HN 0.449 nan 8.270 nan 0.000 0.418 587 R N 0.974 121.471 120.500 -0.006 0.000 2.091 587 R HA -0.150 4.172 4.340 -0.029 0.000 0.238 587 R C 1.899 178.205 176.300 0.010 0.000 1.136 587 R CA 1.518 57.627 56.100 0.016 0.000 0.959 587 R CB 0.102 30.420 30.300 0.031 0.000 0.856 587 R HN 0.096 nan 8.270 nan 0.000 0.437 588 K N -0.102 120.299 120.400 0.002 0.000 2.217 588 K HA -0.058 4.244 4.320 -0.029 0.000 0.202 588 K C 2.056 178.655 176.600 -0.002 0.000 1.051 588 K CA 1.207 57.494 56.287 0.001 0.000 0.952 588 K CB 0.142 32.641 32.500 -0.001 0.000 0.736 588 K HN 0.271 nan 8.250 nan 0.000 0.453 589 S N 1.074 116.771 115.700 -0.005 0.000 2.365 589 S HA -0.089 4.363 4.470 -0.029 0.000 0.194 589 S C 0.689 175.286 174.600 -0.006 0.000 1.093 589 S CA -0.056 58.140 58.200 -0.006 0.000 1.224 589 S CB -0.554 62.641 63.200 -0.007 0.000 0.961 589 S HN 0.197 nan 8.310 nan 0.000 0.412 590 R N 2.673 123.170 120.500 -0.005 0.000 3.121 590 R HA -0.094 4.228 4.340 -0.029 0.000 0.233 590 R C 0.934 177.229 176.300 -0.009 0.000 0.884 590 R CA 0.325 56.422 56.100 -0.005 0.000 0.600 590 R CB -2.634 27.669 30.300 0.004 0.000 1.023 590 R HN 1.130 nan 8.270 nan 0.000 0.482 598 A N -0.459 122.354 122.820 -0.012 0.000 1.873 598 A HA 0.102 4.404 4.320 -0.029 0.000 0.215 598 A C 2.291 179.840 177.584 -0.058 0.000 1.186 598 A CA 2.442 54.465 52.037 -0.023 0.000 0.616 598 A CB -0.460 18.533 19.000 -0.013 0.000 0.823 598 A HN 0.709 nan 8.150 nan 0.000 0.442 599 M N 0.280 119.828 119.600 -0.088 0.000 2.334 599 M HA -0.093 4.370 4.480 -0.029 0.000 0.266 599 M C 2.341 178.504 176.300 -0.229 0.000 1.082 599 M CA 1.559 56.751 55.300 -0.180 0.000 1.141 599 M CB -0.116 32.362 32.600 -0.202 0.000 1.380 599 M HN 0.604 nan 8.290 nan 0.000 0.440 600 S N -0.172 115.449 115.700 -0.132 0.000 2.383 600 S HA -0.232 4.220 4.470 -0.029 0.000 0.229 600 S C 1.608 176.219 174.600 0.018 0.000 1.030 600 S CA 1.767 59.910 58.200 -0.095 0.000 1.002 600 S CB -0.533 62.691 63.200 0.040 0.000 0.829 600 S HN 0.566 nan 8.310 nan 0.000 0.467 601 E N 2.068 122.288 120.200 0.033 0.000 2.085 601 E HA -0.135 4.197 4.350 -0.029 0.000 0.194 601 E C 1.919 178.513 176.600 -0.011 0.000 0.994 601 E CA 1.655 58.089 56.400 0.057 0.000 0.801 601 E CB -0.351 29.354 29.700 0.008 0.000 0.743 601 E HN 0.567 nan 8.360 nan 0.000 0.453 602 N N -0.146 118.475 118.700 -0.132 0.000 2.142 602 N HA -0.090 4.632 4.740 -0.029 0.000 0.186 602 N C 1.871 177.190 175.510 -0.319 0.000 1.023 602 N CA 1.137 54.070 53.050 -0.195 0.000 0.852 602 N CB -0.177 38.160 38.487 -0.250 0.000 0.998 602 N HN 0.279 nan 8.380 nan 0.000 0.424 603 I N -0.799 119.457 120.570 -0.523 0.000 2.202 603 I HA -0.226 3.926 4.170 -0.029 0.000 0.242 603 I C 1.976 177.857 176.117 -0.394 0.000 1.091 603 I CA 0.944 61.891 61.300 -0.589 0.000 1.368 603 I CB -0.298 37.351 38.000 -0.586 0.000 1.058 603 I HN 0.155 nan 8.210 nan 0.000 0.410 604 W N 1.274 122.438 121.300 -0.226 0.000 2.335 604 W HA -0.274 4.365 4.660 -0.034 0.000 0.311 604 W C 3.128 179.553 176.519 -0.156 0.000 1.213 604 W CA 1.635 58.888 57.345 -0.154 0.000 1.274 604 W CB -0.319 29.075 29.460 -0.110 0.000 1.148 604 W HN 0.217 nan 8.180 nan 0.000 0.498 605 S N -1.475 114.278 115.700 0.088 0.000 2.414 605 S HA -0.111 4.342 4.470 -0.029 0.000 0.227 605 S C 1.570 176.135 174.600 -0.058 0.000 1.022 605 S CA 1.517 59.725 58.200 0.015 0.000 0.958 605 S CB -0.808 62.390 63.200 -0.003 0.000 0.797 605 S HN 0.113 nan 8.310 nan 0.000 0.493 606 T N 3.039 117.507 114.554 -0.144 0.000 2.821 606 T HA 0.056 4.388 4.350 -0.029 0.000 0.267 606 T C 1.659 176.176 174.700 -0.306 0.000 1.046 606 T CA 1.251 63.209 62.100 -0.237 0.000 1.139 606 T CB -0.609 68.057 68.868 -0.337 0.000 0.871 606 T HN 0.335 nan 8.240 nan 0.000 0.454 607 L N 1.393 122.394 121.223 -0.371 0.000 2.079 607 L HA -0.075 4.247 4.340 -0.029 0.000 0.210 607 L C 2.450 179.338 176.870 0.031 0.000 1.081 607 L CA 1.732 56.502 54.840 -0.116 0.000 0.752 607 L CB -0.423 41.597 42.059 -0.065 0.000 0.896 607 L HN 0.026 nan 8.230 nan 0.000 0.433 608 R N -0.942 119.569 120.500 0.019 0.000 2.073 608 R HA -0.123 4.200 4.340 -0.029 0.000 0.234 608 R C 2.174 178.449 176.300 -0.041 0.000 1.134 608 R CA 1.558 57.659 56.100 0.001 0.000 0.952 608 R CB -0.714 29.569 30.300 -0.029 0.000 0.850 608 R HN 0.324 nan 8.270 nan 0.000 0.433 609 L N 0.507 121.703 121.223 -0.046 0.000 2.012 609 L HA -0.162 4.160 4.340 -0.029 0.000 0.210 609 L C 2.553 179.412 176.870 -0.018 0.000 1.073 609 L CA 2.037 56.849 54.840 -0.048 0.000 0.748 609 L CB -1.204 40.831 42.059 -0.039 0.000 0.891 609 L HN 0.165 nan 8.230 nan 0.000 0.431 610 A N -0.938 121.919 122.820 0.061 0.000 1.940 610 A HA -0.185 4.117 4.320 -0.029 0.000 0.219 610 A C 2.345 180.001 177.584 0.121 0.000 1.176 610 A CA 1.769 53.891 52.037 0.142 0.000 0.631 610 A CB -0.728 18.485 19.000 0.354 0.000 0.814 610 A HN 0.406 nan 8.150 nan 0.000 0.446 611 L N -0.633 120.675 121.223 0.141 0.000 2.027 611 L HA -0.142 4.180 4.340 -0.029 0.000 0.206 611 L C 2.907 179.945 176.870 0.280 0.000 1.074 611 L CA 1.428 56.419 54.840 0.251 0.000 0.745 611 L CB -0.592 41.660 42.059 0.322 0.000 0.898 611 L HN 0.332 nan 8.230 nan 0.000 0.433 612 S N 0.001 115.758 115.700 0.094 0.000 2.365 612 S HA -0.246 4.206 4.470 -0.029 0.000 0.225 612 S C 1.974 176.608 174.600 0.057 0.000 1.039 612 S CA 1.778 59.994 58.200 0.027 0.000 1.033 612 S CB -0.351 62.759 63.200 -0.151 0.000 0.887 612 S HN 0.321 nan 8.310 nan 0.000 0.447 613 M N 0.168 119.728 119.600 -0.067 0.000 2.175 613 M HA -0.031 4.431 4.480 -0.029 0.000 0.264 613 M C 2.151 178.387 176.300 -0.107 0.000 1.063 613 M CA 0.935 56.104 55.300 -0.219 0.000 1.119 613 M CB -0.373 31.844 32.600 -0.638 0.000 1.377 613 M HN 0.214 nan 8.290 nan 0.000 0.415 614 L N 0.331 121.575 121.223 0.035 0.000 2.056 614 L HA 0.021 4.343 4.340 -0.029 0.000 0.207 614 L C 1.191 178.156 176.870 0.158 0.000 1.078 614 L CA 2.046 56.999 54.840 0.189 0.000 0.749 614 L CB -0.733 41.477 42.059 0.251 0.000 0.901 614 L HN 0.522 nan 8.230 nan 0.000 0.433 615 G N -0.006 108.907 108.800 0.188 0.000 2.325 615 G HA2 -0.303 3.640 3.960 -0.029 0.000 0.248 615 G HA3 -0.303 3.640 3.960 -0.029 0.000 0.248 615 G C 0.214 175.157 174.900 0.071 0.000 1.108 615 G CA 0.301 45.506 45.100 0.175 0.000 0.881 615 G HN 0.435 nan 8.290 nan 0.000 0.494 616 Q N 0.351 120.190 119.800 0.066 0.000 2.730 616 Q HA 0.598 4.920 4.340 -0.029 0.000 0.244 616 Q C 1.659 177.367 176.000 -0.487 0.000 1.176 616 Q CA 0.167 55.912 55.803 -0.096 0.000 1.024 616 Q CB 0.118 28.887 28.738 0.052 0.000 1.215 616 Q HN 0.280 nan 8.270 nan 0.000 0.542 617 S N 1.594 116.842 115.700 -0.752 0.000 2.387 617 S HA -0.199 4.254 4.470 -0.029 0.000 0.230 617 S C 1.182 175.396 174.600 -0.644 0.000 1.035 617 S CA 1.708 59.177 58.200 -1.219 0.000 1.014 617 S CB -0.097 62.784 63.200 -0.533 0.000 0.836 617 S HN 0.839 nan 8.310 nan 0.000 0.466 618 D N 1.804 122.014 120.400 -0.316 0.000 2.309 618 D HA -0.022 4.600 4.640 -0.029 0.000 0.212 618 D C 1.513 177.785 176.300 -0.047 0.000 0.968 618 D CA 1.013 54.928 54.000 -0.142 0.000 0.882 618 D CB -0.341 40.396 40.800 -0.105 0.000 0.918 618 D HN 0.473 nan 8.370 nan 0.000 0.503 619 A N -0.364 122.447 122.820 -0.015 0.000 2.132 619 A HA 0.050 4.353 4.320 -0.029 0.000 0.213 619 A C 1.954 179.713 177.584 0.292 0.000 1.154 619 A CA -0.090 52.072 52.037 0.209 0.000 0.753 619 A CB -0.782 18.476 19.000 0.430 0.000 0.826 619 A HN 0.301 nan 8.150 nan 0.000 0.469 620 Y N -0.088 120.277 120.300 0.109 0.000 2.128 620 Y HA -0.238 4.294 4.550 -0.029 0.000 0.284 620 Y C 2.778 178.712 175.900 0.056 0.000 1.154 620 Y CA 0.428 58.575 58.100 0.079 0.000 1.149 620 Y CB -0.419 38.073 38.460 0.053 0.000 0.976 620 Y HN 0.439 nan 8.280 nan 0.000 0.505 621 G N -0.188 108.735 108.800 0.205 0.000 2.408 621 G HA2 -0.216 3.727 3.960 -0.029 0.000 0.217 621 G HA3 -0.216 3.727 3.960 -0.029 0.000 0.217 621 G C 1.825 176.775 174.900 0.083 0.000 1.150 621 G CA 0.872 46.038 45.100 0.109 0.000 0.776 621 G HN 0.455 nan 8.290 nan 0.000 0.542 622 A N 1.351 124.239 122.820 0.114 0.000 1.858 622 A HA 0.219 4.521 4.320 -0.029 0.000 0.216 622 A C 2.852 180.500 177.584 0.107 0.000 1.190 622 A CA 2.436 54.542 52.037 0.114 0.000 0.617 622 A CB -0.965 18.135 19.000 0.166 0.000 0.827 622 A HN 0.800 nan 8.150 nan 0.000 0.443 623 A N 0.003 122.925 122.820 0.170 0.000 1.865 623 A HA -0.225 4.077 4.320 -0.029 0.000 0.217 623 A C 1.825 179.394 177.584 -0.025 0.000 1.191 623 A CA 2.023 54.169 52.037 0.182 0.000 0.623 623 A CB -0.735 18.407 19.000 0.237 0.000 0.826 623 A HN 0.480 nan 8.150 nan 0.000 0.444 624 D N 0.022 120.415 120.400 -0.012 0.000 2.104 624 D HA -0.071 4.552 4.640 -0.029 0.000 0.194 624 D C 2.037 178.240 176.300 -0.162 0.000 0.994 624 D CA 1.697 55.648 54.000 -0.081 0.000 0.830 624 D CB -0.457 40.326 40.800 -0.028 0.000 0.959 624 D HN 0.431 nan 8.370 nan 0.000 0.452 625 A N -0.167 122.579 122.820 -0.123 0.000 2.239 625 A HA 0.013 4.315 4.320 -0.029 0.000 0.209 625 A C 1.187 178.621 177.584 -0.249 0.000 1.171 625 A CA 0.656 52.607 52.037 -0.143 0.000 0.768 625 A CB -0.465 18.494 19.000 -0.069 0.000 0.790 625 A HN 0.237 nan 8.150 nan 0.000 0.478 626 R N -0.969 119.273 120.500 -0.429 0.000 3.651 626 R HA -0.169 4.153 4.340 -0.029 0.000 0.292 626 R C -0.800 175.290 176.300 -0.349 0.000 1.161 626 R CA 0.827 56.398 56.100 -0.882 0.000 0.787 626 R CB -2.054 27.680 30.300 -0.944 0.000 1.249 626 R HN 0.479 nan 8.270 nan 0.000 0.476 627 D N 0.479 120.834 120.400 -0.075 0.000 2.494 627 D HA 0.033 4.656 4.640 -0.029 0.000 0.217 627 D C 1.070 177.509 176.300 0.232 0.000 1.153 627 D CA -0.286 53.759 54.000 0.075 0.000 0.954 627 D CB 0.719 41.550 40.800 0.052 0.000 1.034 627 D HN 0.247 nan 8.370 nan 0.000 0.518 628 L N 3.080 124.510 121.223 0.345 0.000 2.093 628 L HA -0.100 4.222 4.340 -0.029 0.000 0.208 628 L C 1.943 178.920 176.870 0.177 0.000 1.085 628 L CA 1.556 56.601 54.840 0.342 0.000 0.755 628 L CB -0.597 41.641 42.059 0.298 0.000 0.904 628 L HN 0.222 nan 8.230 nan 0.000 0.435 629 S N -0.931 114.851 115.700 0.137 0.000 2.353 629 S HA -0.211 4.242 4.470 -0.029 0.000 0.222 629 S C 1.834 176.496 174.600 0.103 0.000 1.035 629 S CA 1.905 60.162 58.200 0.096 0.000 1.025 629 S CB -0.657 62.587 63.200 0.074 0.000 0.902 629 S HN 0.581 nan 8.310 nan 0.000 0.440 630 T N 2.751 117.370 114.554 0.109 0.000 2.720 630 T HA -0.028 4.304 4.350 -0.029 0.000 0.268 630 T C 1.749 176.542 174.700 0.154 0.000 1.037 630 T CA 1.077 63.242 62.100 0.109 0.000 1.144 630 T CB -0.474 68.451 68.868 0.096 0.000 0.864 630 T HN 0.216 nan 8.240 nan 0.000 0.444 631 L N 0.288 121.626 121.223 0.193 0.000 2.046 631 L HA -0.070 4.253 4.340 -0.029 0.000 0.208 631 L C 2.477 179.503 176.870 0.260 0.000 1.077 631 L CA 1.086 56.083 54.840 0.260 0.000 0.747 631 L CB -0.587 41.594 42.059 0.204 0.000 0.896 631 L HN 0.263 nan 8.230 nan 0.000 0.432 632 L N -0.811 120.503 121.223 0.152 0.000 1.990 632 L HA -0.268 4.054 4.340 -0.029 0.000 0.213 632 L C 2.598 179.553 176.870 0.142 0.000 1.072 632 L CA 1.857 56.769 54.840 0.119 0.000 0.755 632 L CB -0.922 41.179 42.059 0.070 0.000 0.889 632 L HN 0.273 nan 8.230 nan 0.000 0.432 633 T N -0.721 113.904 114.554 0.118 0.000 2.867 633 T HA -0.160 4.172 4.350 -0.029 0.000 0.268 633 T C 1.924 176.674 174.700 0.084 0.000 1.057 633 T CA 1.131 63.282 62.100 0.084 0.000 1.136 633 T CB -0.119 68.784 68.868 0.058 0.000 0.874 633 T HN 0.221 nan 8.240 nan 0.000 0.466 634 M N 0.055 119.735 119.600 0.133 0.000 2.108 634 M HA -0.026 4.436 4.480 -0.029 0.000 0.261 634 M C 0.698 176.927 176.300 -0.118 0.000 1.066 634 M CA 1.660 56.978 55.300 0.029 0.000 1.107 634 M CB -0.207 32.466 32.600 0.122 0.000 1.356 634 M HN 0.213 nan 8.290 nan 0.000 0.406 635 F N -0.228 119.728 119.950 0.010 0.000 2.730 635 F HA 0.344 4.854 4.527 -0.028 0.000 0.295 635 F C 1.370 177.162 175.800 -0.013 0.000 1.143 635 F CA -0.092 57.907 58.000 -0.002 0.000 1.367 635 F CB -0.427 38.573 39.000 -0.001 0.000 0.970 635 F HN 0.282 nan 8.300 nan 0.000 0.514 636 G N 1.013 109.870 108.800 0.095 0.000 2.249 636 G HA2 -0.284 3.658 3.960 -0.029 0.000 0.273 636 G HA3 -0.284 3.658 3.960 -0.029 0.000 0.273 636 G C -0.349 174.583 174.900 0.055 0.000 1.036 636 G CA -0.147 44.984 45.100 0.051 0.000 0.824 636 G HN 0.149 nan 8.290 nan 0.000 0.504 637 L N 1.419 122.686 121.223 0.074 0.000 2.307 637 L HA 0.588 4.910 4.340 -0.029 0.000 0.284 637 L C -1.259 175.633 176.870 0.037 0.000 1.023 637 L CA -2.669 52.197 54.840 0.045 0.000 0.810 637 L CB 1.322 43.404 42.059 0.039 0.000 1.231 637 L HN -0.011 nan 8.230 nan 0.000 0.423 638 P HA 0.145 nan 4.420 nan 0.000 0.274 638 P C -0.592 176.720 177.300 0.020 0.000 1.246 638 P CA -0.608 62.504 63.100 0.020 0.000 0.795 638 P CB 0.775 32.482 31.700 0.012 0.000 1.006 639 Q N 0.000 119.813 119.800 0.021 0.000 2.315 639 Q HA 0.000 4.322 4.340 -0.029 0.000 0.214 639 Q CA 0.000 55.816 55.803 0.022 0.000 1.022 639 Q CB 0.000 28.752 28.738 0.024 0.000 1.108 639 Q HN 0.000 nan 8.270 nan 0.000 0.481