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 2ikq_1_M DATA FIRST_RESID 373 DATA SEQUENCE RCLFVCRHGE RMDVVFGKYW LSQCFDAKGR YIRTNLNMPH SLPQRSGGFR DATA SEQUENCE DYEKDAPITV FGCMQARLVG EALLESNTVI DHVYCSPSLR CVQTAHNILK DATA SEQUENCE GLQQDNHLKI RVEPGLFEWT KWVAGSTLPA WIPPSELAAA NLSVDTTYRP DATA SEQUENCE HIPVSKLAIS ESYDTYINRS FQVTKEIISE CKSKGNNILI VAHASSLEAC DATA SEQUENCE TCQLQGLSPQ NSKDFVQMVR KIPYLGFCSC EELGETGIWQ LTDPPILPLT DATA SEQUENCE HGPTGGFN 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 373 R HA 0.000 nan 4.340 nan 0.000 0.208 373 R C 0.000 176.286 176.300 -0.024 0.000 0.893 373 R CA 0.000 56.064 56.100 -0.060 0.000 0.921 373 R CB 0.000 30.177 30.300 -0.205 0.000 0.687 374 C N 2.510 121.798 119.300 -0.020 0.000 2.547 374 C HA 0.658 5.117 4.460 -0.002 0.000 0.313 374 C C -0.820 173.965 174.990 -0.341 0.000 1.191 374 C CA -0.829 58.068 59.018 -0.202 0.000 1.474 374 C CB 1.629 29.033 27.740 -0.560 0.000 2.081 374 C HN 0.796 nan 8.230 nan 0.000 0.476 375 L N 4.060 125.092 121.223 -0.318 0.000 2.305 375 L HA 0.743 5.081 4.340 -0.002 0.000 0.284 375 L C -1.289 175.283 176.870 -0.497 0.000 1.013 375 L CA 0.245 54.830 54.840 -0.425 0.000 0.819 375 L CB 0.278 42.044 42.059 -0.489 0.000 1.227 375 L HN 0.513 nan 8.230 nan 0.000 0.417 376 F N 4.840 124.747 119.950 -0.072 0.000 2.436 376 F HA 0.643 5.169 4.527 -0.002 0.000 0.340 376 F C -0.095 175.511 175.800 -0.324 0.000 1.113 376 F CA -0.901 56.962 58.000 -0.229 0.000 1.022 376 F CB 1.763 40.699 39.000 -0.108 0.000 1.128 376 F HN 0.073 nan 8.300 nan 0.000 0.466 377 V N 3.028 122.773 119.914 -0.283 0.000 2.483 377 V HA 0.572 4.691 4.120 -0.002 0.000 0.297 377 V C -0.456 175.433 176.094 -0.342 0.000 1.027 377 V CA -0.815 61.349 62.300 -0.227 0.000 0.855 377 V CB 1.573 33.312 31.823 -0.139 0.000 0.995 377 V HN 1.062 nan 8.190 nan 0.000 0.424 378 C N 4.197 123.368 119.300 -0.216 0.000 2.994 378 C HA 0.867 5.326 4.460 -0.002 0.000 0.304 378 C C -0.290 174.707 174.990 0.011 0.000 1.273 378 C CA -1.065 57.891 59.018 -0.103 0.000 1.537 378 C CB 1.886 29.654 27.740 0.048 0.000 2.001 378 C HN 1.019 nan 8.230 nan 0.000 0.471 379 R N 0.989 121.509 120.500 0.033 0.000 2.459 379 R HA 0.467 4.806 4.340 -0.002 0.000 0.281 379 R C 0.436 176.739 176.300 0.006 0.000 1.050 379 R CA -0.096 56.004 56.100 -0.001 0.000 1.055 379 R CB 0.592 30.860 30.300 -0.054 0.000 1.045 379 R HN 1.059 nan 8.270 nan 0.000 0.495 380 H N 0.652 119.758 119.070 0.061 0.000 2.935 380 H HA 0.213 4.768 4.556 -0.001 0.000 0.376 380 H C 0.410 175.787 175.328 0.083 0.000 1.307 380 H CA 0.094 56.171 56.048 0.048 0.000 1.442 380 H CB 0.253 30.018 29.762 0.005 0.000 1.427 380 H HN 0.712 nan 8.280 nan 0.000 0.615 381 G N -0.582 108.295 108.800 0.127 0.000 2.537 381 G HA2 0.165 4.124 3.960 -0.002 0.000 0.297 381 G HA3 0.165 4.124 3.960 -0.002 0.000 0.297 381 G C -0.682 173.968 174.900 -0.418 0.000 1.310 381 G CA -0.740 44.318 45.100 -0.071 0.000 1.027 381 G HN 0.913 nan 8.290 nan 0.000 0.505 382 E N -0.488 119.285 120.200 -0.713 0.000 2.502 382 E HA 0.053 4.402 4.350 -0.002 0.000 0.261 382 E C 0.127 176.478 176.600 -0.415 0.000 0.974 382 E CA 0.103 55.905 56.400 -0.996 0.000 0.936 382 E CB 0.454 29.909 29.700 -0.409 0.000 0.926 382 E HN 0.345 nan 8.360 nan 0.000 0.459 383 R N 4.946 125.252 120.500 -0.324 0.000 2.445 383 R HA 0.133 4.472 4.340 -0.002 0.000 0.308 383 R C 1.302 177.519 176.300 -0.138 0.000 0.961 383 R CA -0.805 55.218 56.100 -0.127 0.000 0.862 383 R CB 0.774 31.098 30.300 0.040 0.000 1.144 383 R HN 0.702 nan 8.270 nan 0.000 0.447 384 M N 2.125 121.572 119.600 -0.253 0.000 2.110 384 M HA -0.221 4.258 4.480 -0.002 0.000 0.257 384 M C 1.226 177.304 176.300 -0.369 0.000 1.071 384 M CA 2.047 57.095 55.300 -0.420 0.000 1.096 384 M CB -0.880 31.017 32.600 -1.171 0.000 1.300 384 M HN 0.672 nan 8.290 nan 0.000 0.411 385 D N -0.797 119.363 120.400 -0.400 0.000 2.392 385 D HA -0.052 4.586 4.640 -0.002 0.000 0.228 385 D C 1.795 178.121 176.300 0.043 0.000 1.003 385 D CA 0.549 54.511 54.000 -0.064 0.000 0.917 385 D CB -0.654 40.233 40.800 0.144 0.000 0.890 385 D HN 0.246 nan 8.370 nan 0.000 0.532 386 V N -0.043 119.871 119.914 -0.001 0.000 2.672 386 V HA -0.087 4.032 4.120 -0.002 0.000 0.242 386 V C 2.587 178.649 176.094 -0.054 0.000 1.059 386 V CA 0.486 62.798 62.300 0.021 0.000 1.081 386 V CB 0.267 32.143 31.823 0.088 0.000 0.752 386 V HN 0.086 nan 8.190 nan 0.000 0.472 387 V N -0.375 119.441 119.914 -0.163 0.000 2.270 387 V HA -0.162 3.957 4.120 -0.002 0.000 0.245 387 V C 1.932 177.707 176.094 -0.530 0.000 1.043 387 V CA 2.142 64.177 62.300 -0.442 0.000 1.014 387 V CB -0.603 30.757 31.823 -0.772 0.000 0.645 387 V HN 0.525 nan 8.190 nan 0.000 0.447 388 F N 0.188 120.149 119.950 0.019 0.000 2.727 388 F HA 0.564 5.090 4.527 -0.002 0.000 0.302 388 F C 1.426 177.337 175.800 0.185 0.000 1.097 388 F CA 0.393 58.456 58.000 0.105 0.000 1.330 388 F CB -0.429 38.656 39.000 0.141 0.000 1.084 388 F HN 0.288 nan 8.300 nan 0.000 0.578 389 G N 0.705 109.643 108.800 0.231 0.000 2.782 389 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.228 389 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.228 389 G C 0.878 175.952 174.900 0.290 0.000 1.372 389 G CA -0.027 45.202 45.100 0.215 0.000 0.862 389 G HN 0.181 nan 8.290 nan 0.000 0.547 390 K N -1.011 119.472 120.400 0.139 0.000 2.113 390 K HA -0.108 4.210 4.320 -0.002 0.000 0.208 390 K C 1.533 177.987 176.600 -0.242 0.000 1.047 390 K CA 2.194 58.408 56.287 -0.122 0.000 0.928 390 K CB -0.194 32.022 32.500 -0.473 0.000 0.716 390 K HN 0.537 nan 8.250 nan 0.000 0.446 391 Y N 0.064 120.503 120.300 0.232 0.000 2.607 391 Y HA 0.021 4.569 4.550 -0.002 0.000 0.266 391 Y C 1.327 177.287 175.900 0.100 0.000 1.178 391 Y CA -0.772 57.397 58.100 0.115 0.000 1.226 391 Y CB -0.327 38.185 38.460 0.088 0.000 1.144 391 Y HN 0.236 nan 8.280 nan 0.000 0.528 392 W N -0.121 121.308 121.300 0.216 0.000 2.321 392 W HA -0.246 4.412 4.660 -0.002 0.000 0.285 392 W C 0.657 177.276 176.519 0.167 0.000 1.213 392 W CA 0.832 58.291 57.345 0.189 0.000 1.205 392 W CB -1.157 28.430 29.460 0.212 0.000 1.134 392 W HN 0.227 nan 8.180 nan 0.000 0.549 393 L N 2.286 123.070 121.223 -0.731 0.000 2.012 393 L HA -0.270 4.068 4.340 -0.002 0.000 0.210 393 L C 2.980 179.798 176.870 -0.088 0.000 1.073 393 L CA 2.607 57.110 54.840 -0.562 0.000 0.748 393 L CB -1.042 40.751 42.059 -0.444 0.000 0.891 393 L HN 0.058 nan 8.230 nan 0.000 0.431 394 S N -1.217 114.483 115.700 -0.000 0.000 2.474 394 S HA -0.171 4.298 4.470 -0.002 0.000 0.235 394 S C 1.650 176.251 174.600 0.001 0.000 0.997 394 S CA 0.605 58.824 58.200 0.032 0.000 0.949 394 S CB -0.247 62.995 63.200 0.070 0.000 0.766 394 S HN 0.520 nan 8.310 nan 0.000 0.517 395 Q N 0.140 119.950 119.800 0.017 0.000 2.432 395 Q HA 0.090 4.429 4.340 -0.002 0.000 0.205 395 Q C 1.715 177.635 176.000 -0.134 0.000 0.945 395 Q CA 1.092 56.883 55.803 -0.021 0.000 0.924 395 Q CB -0.053 28.708 28.738 0.039 0.000 1.016 395 Q HN 0.944 nan 8.270 nan 0.000 0.503 396 C N -3.081 116.114 119.300 -0.175 0.000 3.785 396 C HA 0.469 4.928 4.460 -0.002 0.000 0.312 396 C C -0.091 174.494 174.990 -0.675 0.000 1.566 396 C CA -0.922 57.834 59.018 -0.437 0.000 1.837 396 C CB -0.649 26.819 27.740 -0.454 0.000 2.826 396 C HN -0.011 nan 8.230 nan 0.000 0.667 397 F N 3.503 123.261 119.950 -0.319 0.000 2.467 397 F HA 0.537 5.063 4.527 -0.001 0.000 0.336 397 F C 0.431 176.010 175.800 -0.369 0.000 1.123 397 F CA -0.535 57.184 58.000 -0.469 0.000 0.964 397 F CB 1.109 39.470 39.000 -1.065 0.000 1.136 397 F HN 0.158 nan 8.300 nan 0.000 0.447 398 D N 1.824 122.159 120.400 -0.108 0.000 2.447 398 D HA 0.321 4.960 4.640 -0.002 0.000 0.265 398 D C 1.185 177.474 176.300 -0.018 0.000 1.250 398 D CA -0.259 53.705 54.000 -0.061 0.000 1.046 398 D CB 0.349 41.120 40.800 -0.048 0.000 1.095 398 D HN 0.475 nan 8.370 nan 0.000 0.555 399 A N -0.428 122.405 122.820 0.021 0.000 1.972 399 A HA -0.170 4.149 4.320 -0.002 0.000 0.219 399 A C 1.967 179.609 177.584 0.098 0.000 1.169 399 A CA 1.463 53.540 52.037 0.067 0.000 0.635 399 A CB -0.720 18.309 19.000 0.048 0.000 0.810 399 A HN 0.561 nan 8.150 nan 0.000 0.446 400 K N -1.773 118.672 120.400 0.075 0.000 2.432 400 K HA 0.171 4.490 4.320 -0.002 0.000 0.196 400 K C 1.022 177.705 176.600 0.140 0.000 1.038 400 K CA 0.585 56.927 56.287 0.092 0.000 0.986 400 K CB -0.043 32.495 32.500 0.063 0.000 0.782 400 K HN 0.689 nan 8.250 nan 0.000 0.485 401 G N 1.498 110.381 108.800 0.138 0.000 2.144 401 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.218 401 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.218 401 G C -0.418 174.629 174.900 0.245 0.000 0.988 401 G CA -0.397 44.815 45.100 0.186 0.000 0.659 401 G HN 0.200 nan 8.290 nan 0.000 0.522 402 R N -0.515 120.075 120.500 0.151 0.000 2.441 402 R HA 0.448 4.787 4.340 -0.002 0.000 0.284 402 R C -0.144 176.184 176.300 0.046 0.000 1.070 402 R CA -0.670 55.510 56.100 0.132 0.000 1.047 402 R CB 0.799 31.130 30.300 0.052 0.000 1.016 402 R HN 0.274 nan 8.270 nan 0.000 0.477 403 Y N 3.454 123.660 120.300 -0.156 0.000 2.365 403 Y HA 0.303 4.852 4.550 -0.002 0.000 0.340 403 Y C -0.558 175.150 175.900 -0.320 0.000 1.016 403 Y CA -0.376 57.407 58.100 -0.527 0.000 1.196 403 Y CB 0.473 38.648 38.460 -0.474 0.000 1.167 403 Y HN 0.447 nan 8.280 nan 0.000 0.509 404 I N 8.293 128.370 120.570 -0.821 0.000 2.493 404 I HA 0.304 4.472 4.170 -0.002 0.000 0.279 404 I C -0.618 175.020 176.117 -0.799 0.000 1.045 404 I CA -0.828 60.104 61.300 -0.613 0.000 1.106 404 I CB 0.881 38.680 38.000 -0.335 0.000 1.216 404 I HN 0.583 nan 8.210 nan 0.000 0.459 405 R N 3.325 123.319 120.500 -0.844 0.000 2.643 405 R HA 0.254 4.593 4.340 -0.002 0.000 0.270 405 R C 0.230 176.302 176.300 -0.380 0.000 1.061 405 R CA 0.131 55.832 56.100 -0.666 0.000 1.107 405 R CB 0.472 30.518 30.300 -0.423 0.000 0.999 405 R HN 0.645 nan 8.270 nan 0.000 0.460 406 T N -1.831 112.524 114.554 -0.330 0.000 3.091 406 T HA 0.181 4.529 4.350 -0.002 0.000 0.277 406 T C 0.028 174.635 174.700 -0.154 0.000 0.996 406 T CA -0.586 61.384 62.100 -0.217 0.000 0.897 406 T CB -0.029 68.719 68.868 -0.199 0.000 1.109 406 T HN 0.670 nan 8.240 nan 0.000 0.534 407 N N 0.407 119.005 118.700 -0.171 0.000 2.446 407 N HA 0.292 5.031 4.740 -0.002 0.000 0.272 407 N C 0.170 175.655 175.510 -0.041 0.000 1.127 407 N CA -0.459 52.552 53.050 -0.065 0.000 0.896 407 N CB 1.925 40.392 38.487 -0.033 0.000 1.658 407 N HN 0.051 nan 8.380 nan 0.000 0.483 408 L N 1.481 122.716 121.223 0.020 0.000 2.362 408 L HA -0.019 4.319 4.340 -0.002 0.000 0.219 408 L C 1.526 178.437 176.870 0.068 0.000 1.134 408 L CA 0.685 55.539 54.840 0.023 0.000 0.807 408 L CB -0.268 41.824 42.059 0.055 0.000 0.927 408 L HN 0.477 nan 8.230 nan 0.000 0.447 409 N N 0.042 118.817 118.700 0.126 0.000 2.383 409 N HA 0.057 4.796 4.740 -0.002 0.000 0.192 409 N C 0.147 175.751 175.510 0.156 0.000 1.141 409 N CA 0.255 53.422 53.050 0.195 0.000 0.851 409 N CB 0.221 38.827 38.487 0.198 0.000 0.976 409 N HN 0.170 nan 8.380 nan 0.000 0.465 410 M N 1.569 121.184 119.600 0.026 0.000 2.238 410 M HA 0.371 4.850 4.480 -0.002 0.000 0.350 410 M C -2.210 174.079 176.300 -0.019 0.000 1.138 410 M CA -1.973 53.313 55.300 -0.023 0.000 1.040 410 M CB 1.733 34.251 32.600 -0.136 0.000 1.639 410 M HN -0.146 nan 8.290 nan 0.000 0.451 411 P HA 0.019 nan 4.420 nan 0.000 0.269 411 P C -0.278 177.046 177.300 0.040 0.000 1.215 411 P CA 0.296 63.388 63.100 -0.014 0.000 0.780 411 P CB 0.436 32.131 31.700 -0.008 0.000 0.898 412 H N -0.708 118.425 119.070 0.105 0.000 2.456 412 H HA -0.024 4.530 4.556 -0.002 0.000 0.296 412 H C 0.890 176.320 175.328 0.169 0.000 1.079 412 H CA 1.497 57.622 56.048 0.128 0.000 1.322 412 H CB 0.097 29.901 29.762 0.070 0.000 1.388 412 H HN 0.514 nan 8.280 nan 0.000 0.538 413 S N -0.709 115.076 115.700 0.141 0.000 2.550 413 S HA 0.506 4.974 4.470 -0.002 0.000 0.270 413 S C -1.236 173.208 174.600 -0.259 0.000 1.145 413 S CA -1.179 56.983 58.200 -0.063 0.000 0.852 413 S CB 1.805 65.028 63.200 0.039 0.000 1.119 413 S HN 0.079 nan 8.310 nan 0.000 0.465 414 L N 1.313 122.266 121.223 -0.451 0.000 2.330 414 L HA 0.640 4.979 4.340 -0.002 0.000 0.271 414 L C -2.369 174.523 176.870 0.038 0.000 1.013 414 L CA -2.391 52.307 54.840 -0.237 0.000 0.816 414 L CB 1.561 43.376 42.059 -0.407 0.000 1.287 414 L HN 0.524 nan 8.230 nan 0.000 0.435 415 P HA 0.089 nan 4.420 nan 0.000 0.271 415 P C -1.098 176.339 177.300 0.228 0.000 1.216 415 P CA -0.546 62.660 63.100 0.176 0.000 0.776 415 P CB 0.368 32.163 31.700 0.159 0.000 0.881 416 Q N 2.796 122.680 119.800 0.140 0.000 2.244 416 Q HA 0.065 4.404 4.340 -0.002 0.000 0.276 416 Q C 0.147 176.177 176.000 0.050 0.000 1.122 416 Q CA 0.670 56.544 55.803 0.118 0.000 0.920 416 Q CB 0.187 28.974 28.738 0.082 0.000 1.186 416 Q HN 0.338 nan 8.270 nan 0.000 0.393 417 R N 1.082 121.582 120.500 0.001 0.000 2.265 417 R HA 0.086 4.425 4.340 -0.002 0.000 0.314 417 R C 1.430 177.690 176.300 -0.067 0.000 1.053 417 R CA -0.007 56.029 56.100 -0.107 0.000 0.931 417 R CB 0.654 30.776 30.300 -0.297 0.000 1.024 417 R HN 0.688 nan 8.270 nan 0.000 0.457 418 S N 1.700 117.366 115.700 -0.056 0.000 2.465 418 S HA -0.125 4.344 4.470 -0.002 0.000 0.241 418 S C 1.512 176.076 174.600 -0.060 0.000 1.000 418 S CA 1.144 59.319 58.200 -0.042 0.000 0.964 418 S CB 0.053 63.233 63.200 -0.033 0.000 0.763 418 S HN 0.800 nan 8.310 nan 0.000 0.512 419 G N 0.013 108.757 108.800 -0.093 0.000 3.088 419 G HA2 0.529 4.488 3.960 -0.002 0.000 0.217 419 G HA3 0.529 4.488 3.960 -0.002 0.000 0.217 419 G C 0.691 175.507 174.900 -0.140 0.000 1.159 419 G CA 0.008 45.040 45.100 -0.113 0.000 0.760 419 G HN 1.255 nan 8.290 nan 0.000 0.550 420 G N -0.567 108.159 108.800 -0.123 0.000 2.612 420 G HA2 0.034 3.993 3.960 -0.002 0.000 0.686 420 G HA3 0.034 3.993 3.960 -0.002 0.000 0.686 420 G C 0.369 175.157 174.900 -0.187 0.000 1.274 420 G CA -0.109 44.904 45.100 -0.145 0.000 0.849 420 G HN 0.881 nan 8.290 nan 0.000 0.595 421 F N -0.006 119.815 119.950 -0.216 0.000 2.408 421 F HA 0.115 4.641 4.527 -0.002 0.000 0.300 421 F C 2.288 177.914 175.800 -0.292 0.000 1.090 421 F CA 1.498 59.272 58.000 -0.376 0.000 1.427 421 F CB -0.170 38.185 39.000 -1.074 0.000 1.070 421 F HN 0.385 nan 8.300 nan 0.000 0.549 422 R N 0.925 120.968 120.500 -0.762 0.000 2.148 422 R HA -0.111 4.228 4.340 -0.002 0.000 0.227 422 R C 1.340 177.496 176.300 -0.240 0.000 1.103 422 R CA 1.235 57.000 56.100 -0.557 0.000 0.983 422 R CB -0.774 29.182 30.300 -0.573 0.000 0.874 422 R HN 0.380 nan 8.270 nan 0.000 0.451 423 D N -0.007 120.257 120.400 -0.227 0.000 2.218 423 D HA -0.150 4.489 4.640 -0.002 0.000 0.204 423 D C 1.481 177.719 176.300 -0.103 0.000 0.976 423 D CA 0.970 54.857 54.000 -0.189 0.000 0.853 423 D CB -0.187 40.468 40.800 -0.240 0.000 0.939 423 D HN 0.224 nan 8.370 nan 0.000 0.481 424 Y N 1.366 121.681 120.300 0.025 0.000 2.465 424 Y HA -0.120 4.429 4.550 -0.001 0.000 0.289 424 Y C 2.313 178.346 175.900 0.221 0.000 1.150 424 Y CA 0.682 58.896 58.100 0.190 0.000 1.293 424 Y CB -0.179 38.476 38.460 0.324 0.000 0.977 424 Y HN 0.072 nan 8.280 nan 0.000 0.556 425 E N 0.365 120.687 120.200 0.203 0.000 2.085 425 E HA -0.200 4.149 4.350 -0.002 0.000 0.194 425 E C 1.232 177.938 176.600 0.177 0.000 0.994 425 E CA 1.197 57.691 56.400 0.157 0.000 0.801 425 E CB 0.029 29.742 29.700 0.021 0.000 0.743 425 E HN 0.426 nan 8.360 nan 0.000 0.453 426 K N -0.074 120.391 120.400 0.109 0.000 2.410 426 K HA 0.052 4.371 4.320 -0.002 0.000 0.200 426 K C -0.409 176.285 176.600 0.157 0.000 1.023 426 K CA 0.121 56.465 56.287 0.096 0.000 1.149 426 K CB 0.574 33.066 32.500 -0.012 0.000 0.859 426 K HN -0.070 nan 8.250 nan 0.000 0.514 427 D N 0.871 121.409 120.400 0.229 0.000 2.752 427 D HA 0.180 4.819 4.640 -0.002 0.000 0.242 427 D C -1.221 175.314 176.300 0.390 0.000 1.295 427 D CA -0.188 53.985 54.000 0.288 0.000 0.846 427 D CB 0.624 41.554 40.800 0.217 0.000 1.454 427 D HN 0.156 nan 8.370 nan 0.000 0.535 428 A N 2.597 125.632 122.820 0.359 0.000 2.351 428 A HA 0.696 5.015 4.320 -0.002 0.000 0.257 428 A C -2.276 175.423 177.584 0.193 0.000 1.087 428 A CA -0.829 51.411 52.037 0.339 0.000 0.798 428 A CB 0.331 19.417 19.000 0.143 0.000 1.033 428 A HN 0.341 nan 8.150 nan 0.000 0.488 429 P HA 0.472 nan 4.420 nan 0.000 0.281 429 P C -0.350 176.898 177.300 -0.085 0.000 1.281 429 P CA -0.514 62.610 63.100 0.040 0.000 0.811 429 P CB 0.675 32.391 31.700 0.027 0.000 1.154 430 I N -2.097 118.446 120.570 -0.045 0.000 2.764 430 I HA 0.409 4.578 4.170 -0.002 0.000 0.294 430 I C 0.682 176.767 176.117 -0.054 0.000 1.045 430 I CA -0.582 60.682 61.300 -0.060 0.000 1.340 430 I CB 0.648 38.636 38.000 -0.018 0.000 1.436 430 I HN 0.300 nan 8.210 nan 0.000 0.567 431 T N 1.438 115.970 114.554 -0.037 0.000 2.771 431 T HA 0.236 4.585 4.350 -0.002 0.000 0.290 431 T C 1.139 175.882 174.700 0.071 0.000 1.005 431 T CA -0.635 61.484 62.100 0.032 0.000 0.944 431 T CB 1.334 70.247 68.868 0.076 0.000 1.147 431 T HN 0.468 nan 8.240 nan 0.000 0.534 432 V N -0.275 119.718 119.914 0.131 0.000 2.358 432 V HA -0.049 4.070 4.120 -0.002 0.000 0.246 432 V C 2.347 178.517 176.094 0.127 0.000 1.047 432 V CA 1.590 63.961 62.300 0.119 0.000 1.035 432 V CB -1.087 30.809 31.823 0.122 0.000 0.658 432 V HN 0.777 nan 8.190 nan 0.000 0.452 433 F N 1.447 121.385 119.950 -0.020 0.000 2.333 433 F HA -0.014 4.512 4.527 -0.002 0.000 0.300 433 F C 2.294 178.080 175.800 -0.023 0.000 1.083 433 F CA 1.058 59.039 58.000 -0.031 0.000 1.395 433 F CB -1.315 37.663 39.000 -0.036 0.000 1.056 433 F HN 0.186 nan 8.300 nan 0.000 0.529 434 G N -0.594 108.275 108.800 0.116 0.000 2.491 434 G HA2 -0.290 3.668 3.960 -0.002 0.000 0.218 434 G HA3 -0.290 3.668 3.960 -0.002 0.000 0.218 434 G C 1.827 176.736 174.900 0.015 0.000 1.180 434 G CA 1.317 46.427 45.100 0.016 0.000 0.774 434 G HN 0.426 nan 8.290 nan 0.000 0.562 435 C N 0.130 119.437 119.300 0.010 0.000 2.413 435 C HA -0.039 4.420 4.460 -0.002 0.000 0.276 435 C C 2.776 177.741 174.990 -0.040 0.000 1.236 435 C CA 1.187 60.202 59.018 -0.005 0.000 1.735 435 C CB -0.959 26.779 27.740 -0.002 0.000 2.031 435 C HN 0.537 nan 8.230 nan 0.000 0.474 436 M N 0.411 119.955 119.600 -0.094 0.000 2.073 436 M HA -0.290 4.189 4.480 -0.002 0.000 0.258 436 M C 2.461 178.717 176.300 -0.073 0.000 1.070 436 M CA 1.883 57.097 55.300 -0.144 0.000 1.103 436 M CB -0.453 31.957 32.600 -0.316 0.000 1.321 436 M HN 0.474 nan 8.290 nan 0.000 0.405 437 Q N -0.292 119.499 119.800 -0.015 0.000 2.062 437 Q HA -0.230 4.109 4.340 -0.002 0.000 0.209 437 Q C 2.054 178.065 176.000 0.017 0.000 0.996 437 Q CA 2.394 58.221 55.803 0.040 0.000 0.859 437 Q CB -0.448 28.353 28.738 0.106 0.000 0.920 437 Q HN 0.700 nan 8.270 nan 0.000 0.415 438 A N 0.845 123.675 122.820 0.016 0.000 1.877 438 A HA -0.222 4.097 4.320 -0.002 0.000 0.216 438 A C 2.037 179.610 177.584 -0.018 0.000 1.186 438 A CA 1.407 53.453 52.037 0.014 0.000 0.620 438 A CB -0.526 18.488 19.000 0.024 0.000 0.822 438 A HN 0.204 nan 8.150 nan 0.000 0.443 439 R N -0.514 119.963 120.500 -0.038 0.000 2.080 439 R HA -0.130 4.208 4.340 -0.002 0.000 0.236 439 R C 2.155 178.419 176.300 -0.060 0.000 1.137 439 R CA 1.794 57.860 56.100 -0.057 0.000 0.943 439 R CB -0.627 29.633 30.300 -0.067 0.000 0.846 439 R HN 0.582 nan 8.270 nan 0.000 0.431 440 L N 0.217 121.404 121.223 -0.059 0.000 2.043 440 L HA -0.238 4.100 4.340 -0.002 0.000 0.212 440 L C 2.533 179.355 176.870 -0.080 0.000 1.075 440 L CA 1.277 56.078 54.840 -0.064 0.000 0.752 440 L CB -0.556 41.472 42.059 -0.052 0.000 0.891 440 L HN 0.099 nan 8.230 nan 0.000 0.432 441 V N 0.171 120.039 119.914 -0.076 0.000 2.261 441 V HA -0.233 3.886 4.120 -0.002 0.000 0.246 441 V C 2.654 178.669 176.094 -0.131 0.000 1.047 441 V CA 2.098 64.323 62.300 -0.124 0.000 1.015 441 V CB -1.272 30.504 31.823 -0.078 0.000 0.642 441 V HN 0.584 nan 8.190 nan 0.000 0.446 442 G N -0.279 108.474 108.800 -0.078 0.000 2.476 442 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.218 442 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.218 442 G C 1.415 176.268 174.900 -0.079 0.000 1.164 442 G CA 1.088 46.147 45.100 -0.069 0.000 0.768 442 G HN 0.611 nan 8.290 nan 0.000 0.560 443 E N 0.823 120.978 120.200 -0.076 0.000 2.051 443 E HA -0.080 4.269 4.350 -0.002 0.000 0.192 443 E C 2.979 179.528 176.600 -0.084 0.000 0.991 443 E CA 0.772 57.130 56.400 -0.070 0.000 0.799 443 E CB -0.314 29.347 29.700 -0.064 0.000 0.748 443 E HN 0.405 nan 8.360 nan 0.000 0.449 444 A N 1.812 124.567 122.820 -0.109 0.000 1.892 444 A HA -0.208 4.110 4.320 -0.002 0.000 0.218 444 A C 2.286 179.780 177.584 -0.150 0.000 1.188 444 A CA 1.330 53.286 52.037 -0.134 0.000 0.631 444 A CB -0.830 18.063 19.000 -0.178 0.000 0.822 444 A HN 0.145 nan 8.150 nan 0.000 0.447 445 L N -1.340 119.779 121.223 -0.174 0.000 2.017 445 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 445 L C 2.607 179.418 176.870 -0.098 0.000 1.073 445 L CA 1.454 56.190 54.840 -0.174 0.000 0.745 445 L CB -0.473 41.485 42.059 -0.169 0.000 0.894 445 L HN 0.524 nan 8.230 nan 0.000 0.432 446 L N -0.080 121.101 121.223 -0.070 0.000 2.046 446 L HA -0.221 4.118 4.340 -0.002 0.000 0.208 446 L C 2.333 179.180 176.870 -0.038 0.000 1.077 446 L CA 1.771 56.587 54.840 -0.040 0.000 0.747 446 L CB -0.390 41.650 42.059 -0.031 0.000 0.896 446 L HN 0.189 nan 8.230 nan 0.000 0.432 447 E N -0.525 119.645 120.200 -0.050 0.000 2.118 447 E HA -0.199 4.150 4.350 -0.002 0.000 0.195 447 E C 1.944 178.520 176.600 -0.040 0.000 0.992 447 E CA 1.421 57.795 56.400 -0.043 0.000 0.804 447 E CB -0.235 29.436 29.700 -0.050 0.000 0.741 447 E HN 0.696 nan 8.360 nan 0.000 0.458 448 S N 0.644 116.311 115.700 -0.055 0.000 2.701 448 S HA -0.021 4.448 4.470 -0.002 0.000 0.220 448 S C 0.356 174.943 174.600 -0.022 0.000 0.954 448 S CA -0.140 58.033 58.200 -0.045 0.000 0.936 448 S CB -0.223 62.933 63.200 -0.072 0.000 0.777 448 S HN 0.178 nan 8.310 nan 0.000 0.518 449 N N 1.163 119.853 118.700 -0.016 0.000 2.716 449 N HA -0.124 4.615 4.740 -0.002 0.000 0.250 449 N C -1.014 174.509 175.510 0.022 0.000 1.033 449 N CA 1.311 54.363 53.050 0.004 0.000 0.727 449 N CB -1.954 36.539 38.487 0.010 0.000 0.950 449 N HN 0.488 nan 8.380 nan 0.000 0.541 450 T N 0.729 115.289 114.554 0.011 0.000 2.727 450 T HA 0.363 4.712 4.350 -0.002 0.000 0.298 450 T C 0.750 175.493 174.700 0.073 0.000 0.942 450 T CA -0.424 61.704 62.100 0.047 0.000 0.997 450 T CB 1.734 70.589 68.868 -0.023 0.000 0.917 450 T HN -0.077 nan 8.240 nan 0.000 0.487 451 V N 5.708 125.689 119.914 0.111 0.000 2.498 451 V HA 0.332 4.451 4.120 -0.002 0.000 0.279 451 V C 0.184 176.374 176.094 0.162 0.000 1.048 451 V CA -0.772 61.596 62.300 0.114 0.000 0.967 451 V CB 0.900 32.782 31.823 0.099 0.000 0.988 451 V HN 0.682 nan 8.190 nan 0.000 0.473 452 I N 3.893 124.550 120.570 0.144 0.000 2.377 452 I HA 0.407 4.576 4.170 -0.002 0.000 0.293 452 I C 0.672 176.860 176.117 0.117 0.000 0.987 452 I CA -0.162 61.236 61.300 0.164 0.000 1.185 452 I CB 1.591 39.685 38.000 0.158 0.000 1.341 452 I HN 0.644 nan 8.210 nan 0.000 0.455 453 D N 3.505 123.969 120.400 0.107 0.000 2.463 453 D HA 0.116 4.755 4.640 -0.002 0.000 0.237 453 D C 0.215 176.735 176.300 0.366 0.000 1.013 453 D CA 0.773 54.848 54.000 0.126 0.000 0.910 453 D CB 0.752 41.531 40.800 -0.036 0.000 1.080 453 D HN 0.574 nan 8.370 nan 0.000 0.498 454 H N -0.309 118.780 119.070 0.031 0.000 2.679 454 H HA 0.496 5.051 4.556 -0.001 0.000 0.360 454 H C -1.243 174.072 175.328 -0.022 0.000 1.105 454 H CA -0.843 55.185 56.048 -0.033 0.000 1.196 454 H CB 3.408 33.211 29.762 0.068 0.000 1.636 454 H HN -0.209 nan 8.280 nan 0.000 0.531 455 V N 4.652 124.520 119.914 -0.076 0.000 2.443 455 V HA 0.369 4.487 4.120 -0.002 0.000 0.293 455 V C -1.651 174.294 176.094 -0.248 0.000 1.021 455 V CA -0.384 61.890 62.300 -0.043 0.000 0.848 455 V CB 0.572 32.391 31.823 -0.007 0.000 0.998 455 V HN 0.631 nan 8.190 nan 0.000 0.424 456 Y N 5.350 125.617 120.300 -0.055 0.000 2.457 456 Y HA 0.801 5.350 4.550 -0.002 0.000 0.333 456 Y C 0.596 176.465 175.900 -0.052 0.000 1.119 456 Y CA -0.161 57.878 58.100 -0.102 0.000 1.143 456 Y CB 1.898 40.308 38.460 -0.084 0.000 1.230 456 Y HN 0.986 nan 8.280 nan 0.000 0.469 457 C N -0.767 118.587 119.300 0.090 0.000 3.241 457 C HA 0.784 5.243 4.460 -0.002 0.000 0.312 457 C C 0.044 175.069 174.990 0.058 0.000 1.350 457 C CA -1.145 57.910 59.018 0.062 0.000 1.415 457 C CB 0.964 28.720 27.740 0.026 0.000 1.770 457 C HN 0.952 nan 8.230 nan 0.000 0.466 458 S N 1.546 117.279 115.700 0.054 0.000 2.589 458 S HA 0.445 4.914 4.470 -0.002 0.000 0.265 458 S C -1.145 173.429 174.600 -0.044 0.000 1.342 458 S CA -0.116 58.136 58.200 0.087 0.000 1.005 458 S CB 0.651 63.987 63.200 0.226 0.000 0.909 458 S HN 0.806 nan 8.310 nan 0.000 0.555 459 P HA 0.127 nan 4.420 nan 0.000 0.241 459 P C 0.059 177.091 177.300 -0.446 0.000 1.191 459 P CA -0.008 62.806 63.100 -0.477 0.000 0.771 459 P CB -0.198 30.934 31.700 -0.947 0.000 0.929 460 S N 0.713 116.317 115.700 -0.161 0.000 2.558 460 S HA -0.014 4.454 4.470 -0.002 0.000 0.288 460 S C 1.392 176.064 174.600 0.121 0.000 1.318 460 S CA -0.413 57.897 58.200 0.183 0.000 1.056 460 S CB 0.159 63.615 63.200 0.427 0.000 0.853 460 S HN -0.006 nan 8.310 nan 0.000 0.505 461 L N 4.927 126.266 121.223 0.193 0.000 2.046 461 L HA -0.142 4.196 4.340 -0.002 0.000 0.208 461 L C 2.549 179.474 176.870 0.092 0.000 1.077 461 L CA 1.706 56.633 54.840 0.145 0.000 0.747 461 L CB -0.663 41.518 42.059 0.203 0.000 0.896 461 L HN 0.801 nan 8.230 nan 0.000 0.432 462 R N -1.241 119.295 120.500 0.059 0.000 2.117 462 R HA -0.205 4.134 4.340 -0.002 0.000 0.243 462 R C 2.149 178.446 176.300 -0.006 0.000 1.143 462 R CA 1.904 57.985 56.100 -0.033 0.000 0.968 462 R CB -1.970 28.188 30.300 -0.237 0.000 0.863 462 R HN 0.438 nan 8.270 nan 0.000 0.444 463 C N 0.813 120.104 119.300 -0.015 0.000 2.489 463 C HA 0.026 4.485 4.460 -0.002 0.000 0.279 463 C C 2.916 177.928 174.990 0.037 0.000 1.266 463 C CA 0.328 59.349 59.018 0.006 0.000 1.707 463 C CB -0.610 27.093 27.740 -0.061 0.000 2.059 463 C HN 0.366 nan 8.230 nan 0.000 0.481 464 V N 0.888 120.821 119.914 0.032 0.000 2.250 464 V HA -0.359 3.760 4.120 -0.002 0.000 0.250 464 V C 2.528 178.667 176.094 0.076 0.000 1.060 464 V CA 2.261 64.586 62.300 0.041 0.000 1.030 464 V CB -0.939 30.902 31.823 0.031 0.000 0.643 464 V HN 0.624 nan 8.190 nan 0.000 0.445 465 Q N -0.793 119.055 119.800 0.080 0.000 2.084 465 Q HA -0.197 4.142 4.340 -0.002 0.000 0.202 465 Q C 2.347 178.416 176.000 0.116 0.000 0.978 465 Q CA 2.154 58.022 55.803 0.107 0.000 0.844 465 Q CB -0.388 28.402 28.738 0.086 0.000 0.898 465 Q HN 0.685 nan 8.270 nan 0.000 0.426 466 T N 0.828 115.438 114.554 0.093 0.000 2.708 466 T HA -0.186 4.163 4.350 -0.002 0.000 0.266 466 T C 1.908 176.658 174.700 0.082 0.000 1.037 466 T CA 1.278 63.431 62.100 0.088 0.000 1.146 466 T CB -0.373 68.561 68.868 0.109 0.000 0.865 466 T HN 0.417 nan 8.240 nan 0.000 0.435 467 A N 1.194 124.064 122.820 0.084 0.000 1.908 467 A HA -0.223 4.096 4.320 -0.002 0.000 0.218 467 A C 2.033 179.663 177.584 0.077 0.000 1.181 467 A CA 2.405 54.486 52.037 0.073 0.000 0.627 467 A CB -1.010 18.025 19.000 0.057 0.000 0.818 467 A HN 0.667 nan 8.150 nan 0.000 0.445 468 H N 0.533 119.611 119.070 0.014 0.000 2.290 468 H HA -0.088 4.467 4.556 -0.001 0.000 0.298 468 H C 1.979 177.314 175.328 0.012 0.000 1.087 468 H CA 2.171 58.224 56.048 0.009 0.000 1.291 468 H CB -0.202 29.568 29.762 0.012 0.000 1.369 468 H HN 0.455 nan 8.280 nan 0.000 0.492 469 N N 0.031 118.684 118.700 -0.079 0.000 2.244 469 N HA -0.104 4.635 4.740 -0.002 0.000 0.183 469 N C 2.120 177.572 175.510 -0.097 0.000 1.016 469 N CA 1.248 54.222 53.050 -0.126 0.000 0.866 469 N CB 0.048 38.522 38.487 -0.021 0.000 0.980 469 N HN 0.426 nan 8.380 nan 0.000 0.430 470 I N 1.460 122.006 120.570 -0.041 0.000 2.163 470 I HA -0.256 3.913 4.170 -0.002 0.000 0.243 470 I C 2.224 178.310 176.117 -0.051 0.000 1.085 470 I CA 0.930 62.216 61.300 -0.024 0.000 1.347 470 I CB -0.228 37.789 38.000 0.029 0.000 1.044 470 I HN 0.086 nan 8.210 nan 0.000 0.408 471 L N 0.346 121.526 121.223 -0.071 0.000 2.127 471 L HA -0.245 4.094 4.340 -0.002 0.000 0.211 471 L C 2.527 179.331 176.870 -0.109 0.000 1.089 471 L CA 1.517 56.310 54.840 -0.078 0.000 0.757 471 L CB -0.552 41.464 42.059 -0.071 0.000 0.899 471 L HN 0.257 nan 8.230 nan 0.000 0.434 472 K N -0.101 120.189 120.400 -0.183 0.000 2.001 472 K HA -0.107 4.212 4.320 -0.002 0.000 0.208 472 K C 2.125 178.672 176.600 -0.087 0.000 1.048 472 K CA 1.317 57.511 56.287 -0.154 0.000 0.932 472 K CB -0.476 31.902 32.500 -0.203 0.000 0.715 472 K HN 0.346 nan 8.250 nan 0.000 0.437 473 G N 1.114 109.866 108.800 -0.081 0.000 2.442 473 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.219 473 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.219 473 G C 1.283 176.153 174.900 -0.049 0.000 1.141 473 G CA 0.473 45.536 45.100 -0.062 0.000 0.763 473 G HN 0.107 nan 8.290 nan 0.000 0.554 474 L N 0.134 121.331 121.223 -0.043 0.000 2.465 474 L HA 0.152 4.490 4.340 -0.002 0.000 0.224 474 L C 1.217 178.082 176.870 -0.008 0.000 1.145 474 L CA 0.747 55.573 54.840 -0.024 0.000 0.834 474 L CB -0.805 41.247 42.059 -0.013 0.000 0.944 474 L HN 0.471 nan 8.230 nan 0.000 0.451 475 Q N -0.058 119.732 119.800 -0.017 0.000 2.457 475 Q HA -0.242 4.097 4.340 -0.002 0.000 0.333 475 Q C 0.170 176.187 176.000 0.029 0.000 1.448 475 Q CA 0.428 56.230 55.803 -0.002 0.000 0.891 475 Q CB -0.855 27.883 28.738 0.001 0.000 1.142 475 Q HN 0.499 nan 8.270 nan 0.000 0.375 476 Q N -0.949 118.865 119.800 0.023 0.000 1.988 476 Q HA -0.018 4.321 4.340 -0.002 0.000 0.202 476 Q C 0.625 176.641 176.000 0.028 0.000 0.760 476 Q CA 0.588 56.425 55.803 0.056 0.000 0.940 476 Q CB 0.635 29.397 28.738 0.040 0.000 1.214 476 Q HN 0.593 nan 8.270 nan 0.000 0.432 477 D N 1.073 121.476 120.400 0.005 0.000 2.178 477 D HA -0.147 4.492 4.640 -0.002 0.000 0.201 477 D C 0.947 177.286 176.300 0.065 0.000 0.980 477 D CA 1.148 55.157 54.000 0.014 0.000 0.842 477 D CB -0.200 40.574 40.800 -0.044 0.000 0.948 477 D HN 0.269 nan 8.370 nan 0.000 0.472 478 N N -0.524 118.218 118.700 0.071 0.000 2.234 478 N HA -0.084 4.655 4.740 -0.002 0.000 0.227 478 N C 1.062 176.644 175.510 0.120 0.000 1.151 478 N CA -0.212 52.886 53.050 0.080 0.000 0.865 478 N CB -0.488 38.039 38.487 0.068 0.000 1.066 478 N HN 0.460 nan 8.380 nan 0.000 0.515 479 H N -0.240 118.839 119.070 0.016 0.000 2.594 479 H HA 0.357 4.912 4.556 -0.002 0.000 0.274 479 H C -0.309 175.025 175.328 0.011 0.000 0.982 479 H CA -0.268 55.788 56.048 0.013 0.000 1.228 479 H CB 0.824 30.596 29.762 0.015 0.000 1.447 479 H HN 0.029 nan 8.280 nan 0.000 0.485 480 L N 1.895 122.980 121.223 -0.230 0.000 2.334 480 L HA 0.397 4.736 4.340 -0.002 0.000 0.272 480 L C -0.821 175.969 176.870 -0.133 0.000 1.020 480 L CA -0.569 54.101 54.840 -0.284 0.000 0.812 480 L CB 1.815 43.728 42.059 -0.242 0.000 1.264 480 L HN 0.060 nan 8.230 nan 0.000 0.439 481 K N 3.437 123.746 120.400 -0.151 0.000 2.541 481 K HA 0.485 4.803 4.320 -0.002 0.000 0.250 481 K C -1.222 175.270 176.600 -0.181 0.000 0.950 481 K CA -0.517 55.696 56.287 -0.123 0.000 0.805 481 K CB 1.964 34.399 32.500 -0.109 0.000 1.166 481 K HN 0.402 nan 8.250 nan 0.000 0.430 482 I N 3.194 123.680 120.570 -0.139 0.000 2.556 482 I HA 0.089 4.258 4.170 -0.002 0.000 0.284 482 I C 0.239 176.184 176.117 -0.286 0.000 1.114 482 I CA 0.066 61.254 61.300 -0.188 0.000 1.418 482 I CB 0.404 38.353 38.000 -0.085 0.000 1.394 482 I HN 0.314 nan 8.210 nan 0.000 0.552 483 R N 5.347 125.540 120.500 -0.511 0.000 2.233 483 R HA 0.389 4.728 4.340 -0.002 0.000 0.334 483 R C -0.984 175.045 176.300 -0.451 0.000 1.037 483 R CA -0.610 55.020 56.100 -0.784 0.000 0.920 483 R CB 1.089 30.381 30.300 -1.681 0.000 1.137 483 R HN 0.389 nan 8.270 nan 0.000 0.492 484 V N 3.155 122.979 119.914 -0.149 0.000 2.446 484 V HA 0.015 4.133 4.120 -0.002 0.000 0.276 484 V C 0.304 176.493 176.094 0.158 0.000 1.030 484 V CA 0.245 62.548 62.300 0.005 0.000 1.033 484 V CB 0.818 32.649 31.823 0.014 0.000 0.993 484 V HN 0.616 nan 8.190 nan 0.000 0.477 485 E N 8.155 128.449 120.200 0.156 0.000 2.207 485 E HA 0.420 4.768 4.350 -0.002 0.000 0.250 485 E C -2.161 174.509 176.600 0.117 0.000 0.890 485 E CA -2.292 54.258 56.400 0.250 0.000 0.749 485 E CB 1.936 31.834 29.700 0.330 0.000 1.193 485 E HN 0.276 nan 8.360 nan 0.000 0.423 486 P HA -0.068 nan 4.420 nan 0.000 0.221 486 P C 1.102 178.462 177.300 0.100 0.000 1.145 486 P CA 1.274 64.352 63.100 -0.036 0.000 0.795 486 P CB 0.356 32.048 31.700 -0.013 0.000 0.775 487 G N -0.423 108.457 108.800 0.134 0.000 2.470 487 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.220 487 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.220 487 G C 1.265 176.258 174.900 0.154 0.000 1.121 487 G CA 0.297 45.482 45.100 0.142 0.000 0.766 487 G HN 0.274 nan 8.290 nan 0.000 0.553 488 L N -0.343 120.980 121.223 0.167 0.000 2.599 488 L HA 0.285 4.624 4.340 -0.002 0.000 0.230 488 L C 1.069 178.142 176.870 0.339 0.000 1.141 488 L CA -0.735 54.222 54.840 0.194 0.000 0.877 488 L CB -0.217 41.933 42.059 0.151 0.000 1.009 488 L HN 0.172 nan 8.230 nan 0.000 0.447 489 F N 2.345 122.407 119.950 0.187 0.000 2.496 489 F HA 0.055 4.582 4.527 -0.001 0.000 0.344 489 F C 1.284 177.247 175.800 0.272 0.000 1.155 489 F CA -1.090 57.042 58.000 0.220 0.000 1.302 489 F CB 0.432 39.466 39.000 0.056 0.000 1.159 489 F HN 0.130 nan 8.300 nan 0.000 0.595 490 E N 4.149 123.598 120.200 -1.251 0.000 2.391 490 E HA -0.050 4.299 4.350 -0.002 0.000 0.255 490 E C -0.774 175.384 176.600 -0.736 0.000 1.187 490 E CA -0.785 55.098 56.400 -0.863 0.000 0.941 490 E CB 0.172 29.263 29.700 -1.015 0.000 1.010 490 E HN 0.697 nan 8.360 nan 0.000 0.458 491 W N 3.192 123.727 121.300 -1.274 0.000 2.520 491 W HA -0.043 4.616 4.660 -0.002 0.000 0.337 491 W C 0.802 176.924 176.519 -0.661 0.000 1.406 491 W CA 0.268 56.866 57.345 -1.246 0.000 1.318 491 W CB -0.078 28.393 29.460 -1.648 0.000 1.338 491 W HN 0.688 nan 8.180 nan 0.000 0.570 492 T N 2.570 117.164 114.554 0.066 0.000 3.155 492 T HA -0.126 4.223 4.350 -0.002 0.000 0.264 492 T C 1.565 176.185 174.700 -0.133 0.000 1.160 492 T CA 0.872 63.047 62.100 0.125 0.000 1.075 492 T CB 0.027 69.066 68.868 0.284 0.000 0.921 492 T HN 0.542 nan 8.240 nan 0.000 0.533 493 K N 0.287 120.299 120.400 -0.645 0.000 2.057 493 K HA -0.034 4.285 4.320 -0.002 0.000 0.206 493 K C 1.443 177.775 176.600 -0.447 0.000 1.050 493 K CA 1.053 56.879 56.287 -0.770 0.000 0.935 493 K CB -0.066 31.462 32.500 -1.620 0.000 0.715 493 K HN 0.493 nan 8.250 nan 0.000 0.439 494 W N 1.447 122.544 121.300 -0.338 0.000 3.096 494 W HA 0.024 4.682 4.660 -0.002 0.000 0.241 494 W C 0.082 176.573 176.519 -0.047 0.000 1.316 494 W CA -0.076 57.157 57.345 -0.186 0.000 1.520 494 W CB -0.758 28.595 29.460 -0.179 0.000 1.128 494 W HN -0.278 nan 8.180 nan 0.000 0.707 495 V N 2.099 122.107 119.914 0.155 0.000 2.338 495 V HA 0.339 4.458 4.120 -0.002 0.000 0.255 495 V C 0.901 177.044 176.094 0.081 0.000 1.082 495 V CA -1.075 61.325 62.300 0.166 0.000 0.951 495 V CB -0.578 31.355 31.823 0.184 0.000 1.102 495 V HN 0.020 nan 8.190 nan 0.000 0.489 496 A N 4.559 127.428 122.820 0.083 0.000 2.546 496 A HA 0.592 4.911 4.320 -0.002 0.000 0.243 496 A C 0.989 178.587 177.584 0.023 0.000 1.063 496 A CA 0.912 52.977 52.037 0.047 0.000 0.757 496 A CB -0.423 18.606 19.000 0.048 0.000 0.991 496 A HN 1.943 nan 8.150 nan 0.000 0.503 497 G N 0.368 109.172 108.800 0.008 0.000 2.497 497 G HA2 0.163 4.122 3.960 -0.002 0.000 0.686 497 G HA3 0.163 4.122 3.960 -0.002 0.000 0.686 497 G C 0.541 175.432 174.900 -0.015 0.000 1.288 497 G CA 0.225 45.319 45.100 -0.010 0.000 0.899 497 G HN 1.548 nan 8.290 nan 0.000 0.608 498 S N -1.401 114.285 115.700 -0.024 0.000 2.528 498 S HA 0.386 4.855 4.470 -0.002 0.000 0.219 498 S C 1.032 175.611 174.600 -0.036 0.000 0.985 498 S CA 1.840 60.026 58.200 -0.024 0.000 0.914 498 S CB -0.136 63.050 63.200 -0.023 0.000 0.776 498 S HN 1.465 nan 8.310 nan 0.000 0.526 499 T N 1.179 115.700 114.554 -0.056 0.000 2.916 499 T HA 0.503 4.852 4.350 -0.002 0.000 0.298 499 T C -0.664 173.950 174.700 -0.143 0.000 1.031 499 T CA -0.721 61.325 62.100 -0.090 0.000 0.993 499 T CB 0.724 69.534 68.868 -0.097 0.000 1.045 499 T HN 0.182 nan 8.240 nan 0.000 0.454 500 L N 5.326 126.432 121.223 -0.196 0.000 2.506 500 L HA 0.246 4.585 4.340 -0.002 0.000 0.281 500 L C -1.660 174.868 176.870 -0.570 0.000 1.228 500 L CA -1.489 53.130 54.840 -0.369 0.000 0.850 500 L CB 0.119 41.919 42.059 -0.432 0.000 1.110 500 L HN 0.550 nan 8.230 nan 0.000 0.496 501 P HA -0.016 nan 4.420 nan 0.000 0.268 501 P C -0.862 175.869 177.300 -0.949 0.000 1.208 501 P CA -0.197 62.425 63.100 -0.797 0.000 0.777 501 P CB 0.499 31.689 31.700 -0.849 0.000 0.875 502 A N 3.386 125.889 122.820 -0.528 0.000 2.922 502 A HA 0.187 4.506 4.320 -0.002 0.000 0.298 502 A C -0.160 177.286 177.584 -0.229 0.000 1.588 502 A CA -0.616 51.210 52.037 -0.352 0.000 1.288 502 A CB -0.840 18.025 19.000 -0.224 0.000 1.130 502 A HN 0.385 nan 8.150 nan 0.000 0.557 503 W N 1.330 122.576 121.300 -0.089 0.000 2.170 503 W HA 0.186 4.844 4.660 -0.003 0.000 0.342 503 W C 0.325 176.806 176.519 -0.063 0.000 1.294 503 W CA -0.715 56.587 57.345 -0.071 0.000 1.246 503 W CB 0.158 29.575 29.460 -0.071 0.000 1.156 503 W HN 0.384 nan 8.180 nan 0.000 0.572 504 I N 5.153 125.838 120.570 0.191 0.000 2.452 504 I HA 0.030 4.199 4.170 -0.002 0.000 0.287 504 I C -1.636 174.537 176.117 0.094 0.000 1.079 504 I CA -1.659 59.693 61.300 0.086 0.000 1.387 504 I CB 0.218 38.247 38.000 0.047 0.000 1.404 504 I HN -0.116 nan 8.210 nan 0.000 0.522 505 P HA 0.151 nan 4.420 nan 0.000 0.272 505 P C -2.106 175.218 177.300 0.039 0.000 1.230 505 P CA -1.243 61.893 63.100 0.060 0.000 0.788 505 P CB 0.056 31.782 31.700 0.042 0.000 0.949 506 P HA -0.275 nan 4.420 nan 0.000 0.216 506 P C 1.591 178.898 177.300 0.013 0.000 1.167 506 P CA 2.351 65.465 63.100 0.024 0.000 0.914 506 P CB -0.464 31.257 31.700 0.034 0.000 0.793 507 S N -0.558 115.149 115.700 0.013 0.000 2.400 507 S HA -0.224 4.245 4.470 -0.002 0.000 0.232 507 S C 1.870 176.472 174.600 0.004 0.000 1.025 507 S CA 1.328 59.532 58.200 0.006 0.000 0.993 507 S CB -1.284 61.919 63.200 0.006 0.000 0.808 507 S HN 0.266 nan 8.310 nan 0.000 0.478 508 E N 1.015 121.219 120.200 0.007 0.000 2.204 508 E HA -0.004 4.345 4.350 -0.002 0.000 0.194 508 E C 1.972 178.573 176.600 0.002 0.000 0.989 508 E CA 0.981 57.384 56.400 0.005 0.000 0.824 508 E CB -0.307 29.397 29.700 0.007 0.000 0.756 508 E HN 0.549 nan 8.360 nan 0.000 0.477 509 L N 0.314 121.538 121.223 0.002 0.000 2.044 509 L HA -0.117 4.222 4.340 -0.002 0.000 0.205 509 L C 2.563 179.414 176.870 -0.031 0.000 1.075 509 L CA 0.871 55.705 54.840 -0.009 0.000 0.747 509 L CB -0.403 41.654 42.059 -0.005 0.000 0.903 509 L HN 0.109 nan 8.230 nan 0.000 0.435 510 A N 0.312 123.116 122.820 -0.026 0.000 1.851 510 A HA -0.245 4.074 4.320 -0.002 0.000 0.216 510 A C 2.512 180.078 177.584 -0.029 0.000 1.195 510 A CA 1.892 53.910 52.037 -0.033 0.000 0.622 510 A CB -1.069 17.920 19.000 -0.018 0.000 0.831 510 A HN 0.387 nan 8.150 nan 0.000 0.444 511 A N -0.617 122.195 122.820 -0.014 0.000 2.117 511 A HA 0.028 4.347 4.320 -0.002 0.000 0.224 511 A C 2.028 179.607 177.584 -0.010 0.000 1.167 511 A CA 2.225 54.258 52.037 -0.007 0.000 0.664 511 A CB -0.799 18.201 19.000 -0.000 0.000 0.811 511 A HN 1.346 nan 8.150 nan 0.000 0.470 512 A N -1.696 121.113 122.820 -0.019 0.000 2.415 512 A HA 0.411 4.730 4.320 -0.002 0.000 0.248 512 A C 0.765 178.314 177.584 -0.057 0.000 1.299 512 A CA 0.541 52.567 52.037 -0.019 0.000 0.899 512 A CB -0.478 18.522 19.000 -0.000 0.000 0.997 512 A HN 0.719 nan 8.150 nan 0.000 0.506 513 N N -1.265 117.388 118.700 -0.079 0.000 2.780 513 N HA -0.131 4.608 4.740 -0.002 0.000 0.248 513 N C -0.821 174.474 175.510 -0.358 0.000 1.102 513 N CA 0.775 53.744 53.050 -0.135 0.000 0.697 513 N CB -1.944 36.496 38.487 -0.077 0.000 1.028 513 N HN 0.482 nan 8.380 nan 0.000 0.554 514 L N -0.235 120.796 121.223 -0.320 0.000 2.334 514 L HA 0.481 4.820 4.340 -0.002 0.000 0.276 514 L C 0.633 177.382 176.870 -0.201 0.000 1.014 514 L CA -0.876 53.682 54.840 -0.469 0.000 0.815 514 L CB 1.824 43.740 42.059 -0.238 0.000 1.268 514 L HN -0.014 nan 8.230 nan 0.000 0.428 515 S N 1.886 117.558 115.700 -0.047 0.000 3.983 515 S HA 0.196 4.665 4.470 -0.002 0.000 0.194 515 S C 0.082 174.684 174.600 0.004 0.000 1.464 515 S CA -0.577 57.653 58.200 0.050 0.000 1.021 515 S CB -0.485 62.815 63.200 0.166 0.000 1.424 515 S HN 0.416 nan 8.310 nan 0.000 0.473 516 V N -1.027 118.871 119.914 -0.027 0.000 2.863 516 V HA 0.543 4.662 4.120 -0.002 0.000 0.307 516 V C -0.106 175.962 176.094 -0.044 0.000 1.061 516 V CA -0.951 61.323 62.300 -0.043 0.000 1.024 516 V CB 1.314 33.118 31.823 -0.033 0.000 1.049 516 V HN 0.256 nan 8.190 nan 0.000 0.471 517 D N 2.120 122.483 120.400 -0.062 0.000 2.317 517 D HA 0.280 4.919 4.640 -0.002 0.000 0.234 517 D C 1.251 177.560 176.300 0.015 0.000 1.112 517 D CA 0.409 54.386 54.000 -0.037 0.000 0.840 517 D CB 1.799 42.553 40.800 -0.077 0.000 1.078 517 D HN 0.944 nan 8.370 nan 0.000 0.486 518 T N 0.013 114.574 114.554 0.012 0.000 3.023 518 T HA -0.091 4.258 4.350 -0.002 0.000 0.266 518 T C 1.691 176.406 174.700 0.026 0.000 1.093 518 T CA 0.833 62.945 62.100 0.020 0.000 1.129 518 T CB -0.129 68.744 68.868 0.008 0.000 0.899 518 T HN 0.264 nan 8.240 nan 0.000 0.491 519 T N 0.789 115.359 114.554 0.027 0.000 2.962 519 T HA 0.055 4.404 4.350 -0.002 0.000 0.270 519 T C 0.180 174.902 174.700 0.037 0.000 1.088 519 T CA 0.225 62.338 62.100 0.021 0.000 1.127 519 T CB -0.585 68.291 68.868 0.014 0.000 0.883 519 T HN 0.591 nan 8.240 nan 0.000 0.493 520 Y N 3.154 123.412 120.300 -0.071 0.000 2.544 520 Y HA 0.239 4.788 4.550 -0.002 0.000 0.330 520 Y C 0.308 176.162 175.900 -0.077 0.000 1.136 520 Y CA -0.754 57.295 58.100 -0.085 0.000 1.417 520 Y CB 0.191 38.589 38.460 -0.103 0.000 1.229 520 Y HN -0.080 nan 8.280 nan 0.000 0.532 521 R N 8.063 128.148 120.500 -0.691 0.000 2.229 521 R HA 0.327 4.666 4.340 -0.002 0.000 0.332 521 R C -2.459 173.212 176.300 -1.047 0.000 0.989 521 R CA -1.873 53.849 56.100 -0.630 0.000 0.842 521 R CB 0.715 30.808 30.300 -0.345 0.000 1.119 521 R HN 0.521 nan 8.270 nan 0.000 0.456 522 P HA -0.006 nan 4.420 nan 0.000 0.269 522 P C 0.130 177.208 177.300 -0.370 0.000 1.209 522 P CA -0.139 62.676 63.100 -0.476 0.000 0.776 522 P CB 0.683 32.316 31.700 -0.113 0.000 0.876 523 H N 1.241 120.289 119.070 -0.037 0.000 2.372 523 H HA 0.135 4.690 4.556 -0.001 0.000 0.301 523 H C 0.705 176.026 175.328 -0.011 0.000 1.065 523 H CA 1.216 57.250 56.048 -0.023 0.000 1.364 523 H CB 0.180 29.942 29.762 0.001 0.000 1.406 523 H HN 0.292 nan 8.280 nan 0.000 0.521 524 I N 3.884 124.534 120.570 0.132 0.000 2.390 524 I HA 0.192 4.361 4.170 -0.002 0.000 0.283 524 I C -2.277 173.882 176.117 0.070 0.000 1.016 524 I CA -1.958 59.395 61.300 0.088 0.000 1.151 524 I CB 2.234 40.293 38.000 0.098 0.000 1.293 524 I HN -0.089 nan 8.210 nan 0.000 0.458 525 P HA 0.129 nan 4.420 nan 0.000 0.275 525 P C 1.150 178.500 177.300 0.084 0.000 1.266 525 P CA -0.316 62.810 63.100 0.043 0.000 0.793 525 P CB 1.398 33.108 31.700 0.017 0.000 1.074 526 V N 0.636 120.615 119.914 0.108 0.000 2.252 526 V HA -0.284 3.835 4.120 -0.002 0.000 0.249 526 V C 2.650 178.826 176.094 0.137 0.000 1.056 526 V CA 3.214 65.621 62.300 0.179 0.000 1.022 526 V CB -2.025 29.926 31.823 0.214 0.000 0.641 526 V HN 0.749 nan 8.190 nan 0.000 0.445 527 S N -0.661 115.090 115.700 0.085 0.000 2.465 527 S HA -0.164 4.305 4.470 -0.002 0.000 0.241 527 S C 1.566 176.202 174.600 0.061 0.000 1.000 527 S CA 1.001 59.236 58.200 0.059 0.000 0.964 527 S CB -0.353 62.869 63.200 0.036 0.000 0.763 527 S HN 0.524 nan 8.310 nan 0.000 0.512 528 K N 0.780 121.224 120.400 0.073 0.000 2.437 528 K HA 0.365 4.684 4.320 -0.002 0.000 0.198 528 K C -0.279 176.377 176.600 0.094 0.000 1.024 528 K CA 0.001 56.330 56.287 0.069 0.000 1.148 528 K CB -0.078 32.457 32.500 0.059 0.000 0.860 528 K HN 0.462 nan 8.250 nan 0.000 0.515 529 L N 1.320 122.616 121.223 0.121 0.000 2.287 529 L HA 0.319 4.657 4.340 -0.002 0.000 0.287 529 L C -0.113 176.838 176.870 0.136 0.000 1.022 529 L CA -0.767 54.170 54.840 0.162 0.000 0.814 529 L CB 1.582 43.786 42.059 0.241 0.000 1.217 529 L HN -0.056 nan 8.230 nan 0.000 0.420 530 A N 4.876 127.775 122.820 0.131 0.000 2.409 530 A HA 0.519 4.837 4.320 -0.002 0.000 0.267 530 A C -0.178 177.481 177.584 0.126 0.000 1.127 530 A CA -0.466 51.635 52.037 0.107 0.000 0.795 530 A CB -0.086 18.970 19.000 0.093 0.000 1.061 530 A HN 0.544 nan 8.150 nan 0.000 0.502 531 I N 1.783 122.405 120.570 0.087 0.000 2.634 531 I HA 0.210 4.379 4.170 -0.002 0.000 0.284 531 I C 1.360 177.519 176.117 0.070 0.000 1.124 531 I CA 0.735 62.080 61.300 0.075 0.000 1.417 531 I CB 0.613 38.631 38.000 0.029 0.000 1.396 531 I HN 0.775 nan 8.210 nan 0.000 0.571 532 S N 2.192 117.926 115.700 0.058 0.000 3.524 532 S HA -0.187 4.282 4.470 -0.002 0.000 0.377 532 S C 0.375 175.035 174.600 0.100 0.000 0.949 532 S CA 0.891 59.110 58.200 0.032 0.000 1.264 532 S CB -1.079 62.125 63.200 0.006 0.000 0.918 532 S HN 0.864 nan 8.310 nan 0.000 0.517 533 E N 0.717 121.025 120.200 0.180 0.000 2.351 533 E HA 0.525 4.874 4.350 -0.002 0.000 0.255 533 E C 0.331 177.103 176.600 0.287 0.000 1.188 533 E CA -0.341 56.182 56.400 0.206 0.000 0.940 533 E CB 1.045 30.867 29.700 0.204 0.000 1.094 533 E HN 0.366 nan 8.360 nan 0.000 0.474 534 S N 0.077 115.873 115.700 0.160 0.000 2.576 534 S HA -0.047 4.421 4.470 -0.002 0.000 0.276 534 S C 0.667 175.246 174.600 -0.036 0.000 1.339 534 S CA -0.410 57.862 58.200 0.119 0.000 1.039 534 S CB 0.243 63.462 63.200 0.032 0.000 0.902 534 S HN 0.610 nan 8.310 nan 0.000 0.516 535 Y N 3.859 123.999 120.300 -0.267 0.000 2.070 535 Y HA -0.205 4.344 4.550 -0.002 0.000 0.280 535 Y C 1.912 177.425 175.900 -0.645 0.000 1.148 535 Y CA 2.792 60.345 58.100 -0.912 0.000 1.125 535 Y CB -0.689 37.280 38.460 -0.819 0.000 0.975 535 Y HN 0.863 nan 8.280 nan 0.000 0.492 536 D N -2.040 117.994 120.400 -0.609 0.000 2.347 536 D HA -0.088 4.551 4.640 -0.002 0.000 0.215 536 D C 1.755 177.811 176.300 -0.408 0.000 0.976 536 D CA 1.294 54.922 54.000 -0.620 0.000 0.884 536 D CB -1.018 39.563 40.800 -0.366 0.000 0.915 536 D HN 0.362 nan 8.370 nan 0.000 0.526 537 T N -0.182 114.206 114.554 -0.277 0.000 2.652 537 T HA -0.224 4.125 4.350 -0.002 0.000 0.267 537 T C 1.463 176.038 174.700 -0.208 0.000 1.039 537 T CA 1.420 63.417 62.100 -0.172 0.000 1.153 537 T CB -0.719 68.112 68.868 -0.062 0.000 0.863 537 T HN 0.267 nan 8.240 nan 0.000 0.428 538 Y N 1.834 121.886 120.300 -0.414 0.000 2.128 538 Y HA -0.164 4.385 4.550 -0.002 0.000 0.284 538 Y C 2.088 177.738 175.900 -0.417 0.000 1.154 538 Y CA 0.907 58.758 58.100 -0.415 0.000 1.149 538 Y CB -0.530 37.540 38.460 -0.650 0.000 0.976 538 Y HN 0.075 nan 8.280 nan 0.000 0.505 539 I N 0.747 120.840 120.570 -0.795 0.000 2.208 539 I HA -0.326 3.843 4.170 -0.002 0.000 0.245 539 I C 2.147 177.990 176.117 -0.458 0.000 1.097 539 I CA 1.485 62.341 61.300 -0.740 0.000 1.363 539 I CB -1.430 36.100 38.000 -0.783 0.000 1.051 539 I HN 0.359 nan 8.210 nan 0.000 0.413 540 N N 1.375 119.867 118.700 -0.346 0.000 2.084 540 N HA -0.197 4.542 4.740 -0.002 0.000 0.190 540 N C 1.941 177.378 175.510 -0.122 0.000 1.030 540 N CA 1.524 54.472 53.050 -0.170 0.000 0.849 540 N CB -0.206 38.197 38.487 -0.139 0.000 1.012 540 N HN 0.486 nan 8.380 nan 0.000 0.423 541 R N -0.029 120.366 120.500 -0.176 0.000 2.081 541 R HA 0.081 4.420 4.340 -0.002 0.000 0.235 541 R C 2.093 178.290 176.300 -0.171 0.000 1.131 541 R CA 1.606 57.629 56.100 -0.128 0.000 0.960 541 R CB -0.693 29.569 30.300 -0.063 0.000 0.856 541 R HN -0.049 nan 8.270 nan 0.000 0.436 542 S N 1.120 116.641 115.700 -0.299 0.000 2.368 542 S HA -0.217 4.252 4.470 -0.002 0.000 0.226 542 S C 1.556 176.054 174.600 -0.171 0.000 1.044 542 S CA 1.763 59.795 58.200 -0.280 0.000 1.062 542 S CB -0.531 62.404 63.200 -0.442 0.000 0.931 542 S HN 0.421 nan 8.310 nan 0.000 0.440 543 F N 2.192 121.983 119.950 -0.265 0.000 2.134 543 F HA -0.113 4.413 4.527 -0.002 0.000 0.299 543 F C 2.509 178.192 175.800 -0.195 0.000 1.097 543 F CA 1.539 59.408 58.000 -0.218 0.000 1.264 543 F CB -0.647 38.235 39.000 -0.197 0.000 1.001 543 F HN 0.055 nan 8.300 nan 0.000 0.479 544 Q N 0.492 120.151 119.800 -0.235 0.000 2.020 544 Q HA -0.132 4.207 4.340 -0.002 0.000 0.202 544 Q C 2.295 178.093 176.000 -0.337 0.000 0.982 544 Q CA 2.405 58.032 55.803 -0.294 0.000 0.838 544 Q CB -0.844 27.818 28.738 -0.126 0.000 0.899 544 Q HN 0.365 nan 8.270 nan 0.000 0.423 545 V N -0.204 119.558 119.914 -0.254 0.000 2.261 545 V HA -0.276 3.843 4.120 -0.002 0.000 0.246 545 V C 2.134 178.021 176.094 -0.345 0.000 1.047 545 V CA 2.229 64.383 62.300 -0.244 0.000 1.015 545 V CB -1.288 30.468 31.823 -0.112 0.000 0.642 545 V HN 0.395 nan 8.190 nan 0.000 0.446 546 T N -0.580 113.766 114.554 -0.347 0.000 2.759 546 T HA -0.260 4.089 4.350 -0.002 0.000 0.269 546 T C 1.937 176.357 174.700 -0.466 0.000 1.042 546 T CA 1.709 63.570 62.100 -0.398 0.000 1.140 546 T CB -0.225 68.422 68.868 -0.369 0.000 0.864 546 T HN 0.412 nan 8.240 nan 0.000 0.455 547 K N 0.645 120.722 120.400 -0.537 0.000 2.025 547 K HA -0.096 4.223 4.320 -0.002 0.000 0.207 547 K C 2.388 178.761 176.600 -0.379 0.000 1.049 547 K CA 1.126 57.103 56.287 -0.516 0.000 0.933 547 K CB 0.027 32.119 32.500 -0.680 0.000 0.714 547 K HN 0.395 nan 8.250 nan 0.000 0.438 548 E N 0.410 120.348 120.200 -0.437 0.000 2.204 548 E HA -0.151 4.198 4.350 -0.002 0.000 0.194 548 E C 2.083 178.433 176.600 -0.416 0.000 0.989 548 E CA 0.786 56.895 56.400 -0.485 0.000 0.824 548 E CB -0.033 29.138 29.700 -0.882 0.000 0.756 548 E HN 0.393 nan 8.360 nan 0.000 0.477 549 I N 0.938 121.255 120.570 -0.423 0.000 2.233 549 I HA -0.216 3.953 4.170 -0.002 0.000 0.243 549 I C 2.434 178.440 176.117 -0.184 0.000 1.093 549 I CA 0.809 61.896 61.300 -0.356 0.000 1.380 549 I CB -0.126 37.484 38.000 -0.650 0.000 1.067 549 I HN 0.006 nan 8.210 nan 0.000 0.413 550 I N 0.440 120.885 120.570 -0.210 0.000 2.361 550 I HA -0.302 3.867 4.170 -0.002 0.000 0.251 550 I C 2.658 178.786 176.117 0.019 0.000 1.133 550 I CA 1.784 63.033 61.300 -0.084 0.000 1.413 550 I CB -0.182 37.751 38.000 -0.111 0.000 1.073 550 I HN 0.313 nan 8.210 nan 0.000 0.424 551 S N 0.311 116.000 115.700 -0.019 0.000 2.456 551 S HA -0.126 4.343 4.470 -0.002 0.000 0.224 551 S C 1.769 176.405 174.600 0.060 0.000 1.035 551 S CA 0.535 58.747 58.200 0.019 0.000 0.940 551 S CB -0.364 62.827 63.200 -0.016 0.000 0.799 551 S HN 0.638 nan 8.310 nan 0.000 0.508 552 E N -0.052 120.201 120.200 0.088 0.000 2.478 552 E HA 0.026 4.375 4.350 -0.002 0.000 0.198 552 E C 0.922 177.668 176.600 0.244 0.000 1.046 552 E CA 0.839 57.344 56.400 0.174 0.000 0.870 552 E CB -0.468 29.389 29.700 0.262 0.000 0.818 552 E HN 0.590 nan 8.360 nan 0.000 0.527 553 C N 0.312 119.749 119.300 0.227 0.000 3.183 553 C HA 0.310 4.769 4.460 -0.002 0.000 0.285 553 C C 1.921 176.966 174.990 0.093 0.000 1.313 553 C CA -0.634 58.536 59.018 0.253 0.000 1.711 553 C CB -0.412 27.454 27.740 0.209 0.000 2.135 553 C HN 0.379 nan 8.230 nan 0.000 0.651 554 K N 1.248 121.701 120.400 0.089 0.000 1.967 554 K HA -0.127 4.192 4.320 -0.002 0.000 0.212 554 K C 2.172 178.798 176.600 0.044 0.000 1.044 554 K CA 1.335 57.654 56.287 0.053 0.000 0.942 554 K CB -0.349 32.180 32.500 0.050 0.000 0.726 554 K HN 0.258 nan 8.250 nan 0.000 0.440 555 S N 0.537 116.272 115.700 0.059 0.000 2.537 555 S HA -0.074 4.395 4.470 -0.002 0.000 0.240 555 S C 0.448 175.087 174.600 0.065 0.000 0.981 555 S CA 1.262 59.493 58.200 0.053 0.000 0.948 555 S CB 0.012 63.245 63.200 0.055 0.000 0.759 555 S HN 0.154 nan 8.310 nan 0.000 0.531 556 K N 0.917 121.369 120.400 0.087 0.000 2.726 556 K HA 0.491 4.810 4.320 -0.002 0.000 0.209 556 K C 0.310 176.951 176.600 0.069 0.000 1.082 556 K CA 0.273 56.639 56.287 0.132 0.000 1.081 556 K CB 0.898 33.560 32.500 0.270 0.000 0.830 556 K HN 0.234 nan 8.250 nan 0.000 0.470 557 G N 0.472 109.275 108.800 0.006 0.000 2.612 557 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.686 557 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.686 557 G C -0.380 174.465 174.900 -0.091 0.000 1.274 557 G CA -0.727 44.353 45.100 -0.032 0.000 0.849 557 G HN 0.156 nan 8.290 nan 0.000 0.595 558 N N 0.607 119.276 118.700 -0.053 0.000 2.191 558 N HA 0.052 4.791 4.740 -0.002 0.000 0.193 558 N C 0.909 176.389 175.510 -0.050 0.000 1.053 558 N CA 0.852 53.880 53.050 -0.037 0.000 0.943 558 N CB -0.384 38.104 38.487 0.001 0.000 1.119 558 N HN 0.659 nan 8.380 nan 0.000 0.487 559 N N 0.941 119.639 118.700 -0.003 0.000 2.454 559 N HA 0.128 4.867 4.740 -0.002 0.000 0.260 559 N C -0.593 174.928 175.510 0.019 0.000 1.218 559 N CA 0.309 53.366 53.050 0.011 0.000 0.904 559 N CB 0.287 38.887 38.487 0.189 0.000 1.065 559 N HN 0.276 nan 8.380 nan 0.000 0.462 560 I N 1.864 122.419 120.570 -0.026 0.000 2.404 560 I HA 0.273 4.442 4.170 -0.002 0.000 0.293 560 I C -0.389 175.795 176.117 0.112 0.000 0.992 560 I CA -0.987 60.348 61.300 0.058 0.000 1.149 560 I CB 1.502 39.513 38.000 0.019 0.000 1.315 560 I HN 0.199 nan 8.210 nan 0.000 0.446 561 L N 8.087 129.439 121.223 0.214 0.000 2.313 561 L HA 0.616 4.955 4.340 -0.002 0.000 0.283 561 L C -0.965 176.011 176.870 0.176 0.000 1.013 561 L CA -0.046 54.930 54.840 0.227 0.000 0.816 561 L CB 1.171 43.386 42.059 0.260 0.000 1.236 561 L HN 0.442 nan 8.230 nan 0.000 0.419 562 I N 5.573 126.202 120.570 0.099 0.000 2.378 562 I HA 0.397 4.566 4.170 -0.002 0.000 0.291 562 I C -0.814 175.335 176.117 0.054 0.000 0.992 562 I CA -0.748 60.601 61.300 0.080 0.000 1.154 562 I CB 1.890 39.894 38.000 0.007 0.000 1.315 562 I HN 0.281 nan 8.210 nan 0.000 0.448 563 V N 6.884 126.840 119.914 0.070 0.000 2.328 563 V HA 0.753 4.872 4.120 -0.002 0.000 0.278 563 V C 0.312 176.423 176.094 0.029 0.000 1.021 563 V CA 0.047 62.381 62.300 0.056 0.000 0.838 563 V CB 0.646 32.509 31.823 0.068 0.000 0.999 563 V HN 0.971 nan 8.190 nan 0.000 0.447 564 A N 4.229 127.056 122.820 0.010 0.000 3.069 564 A HA 0.687 5.006 4.320 -0.002 0.000 0.173 564 A C -0.296 177.197 177.584 -0.152 0.000 0.939 564 A CA -0.309 51.681 52.037 -0.078 0.000 1.472 564 A CB 0.936 19.992 19.000 0.093 0.000 2.157 564 A HN 0.670 nan 8.150 nan 0.000 0.821 565 H N -1.660 117.537 119.070 0.212 0.000 2.797 565 H HA 0.604 5.158 4.556 -0.002 0.000 0.362 565 H C 1.264 176.678 175.328 0.144 0.000 1.183 565 H CA -0.146 56.042 56.048 0.234 0.000 1.197 565 H CB 1.850 31.750 29.762 0.229 0.000 1.835 565 H HN 0.683 nan 8.280 nan 0.000 0.567 566 A N 0.953 123.906 122.820 0.221 0.000 1.884 566 A HA -0.265 4.054 4.320 -0.002 0.000 0.219 566 A C 2.365 180.025 177.584 0.127 0.000 1.197 566 A CA 2.906 54.990 52.037 0.077 0.000 0.637 566 A CB -1.115 17.861 19.000 -0.040 0.000 0.827 566 A HN 0.752 nan 8.150 nan 0.000 0.450 567 S N -0.451 115.401 115.700 0.252 0.000 2.419 567 S HA -0.138 4.331 4.470 -0.002 0.000 0.235 567 S C 1.887 176.775 174.600 0.480 0.000 1.019 567 S CA 1.678 60.129 58.200 0.418 0.000 0.982 567 S CB -0.714 62.961 63.200 0.792 0.000 0.789 567 S HN 0.471 nan 8.310 nan 0.000 0.490 568 S N 1.713 117.652 115.700 0.398 0.000 2.423 568 S HA 0.120 4.589 4.470 -0.002 0.000 0.231 568 S C 1.614 176.310 174.600 0.159 0.000 1.014 568 S CA 0.842 59.220 58.200 0.297 0.000 0.965 568 S CB -0.477 62.882 63.200 0.265 0.000 0.785 568 S HN 0.315 nan 8.310 nan 0.000 0.495 569 L N 1.792 123.090 121.223 0.125 0.000 1.994 569 L HA -0.069 4.270 4.340 -0.002 0.000 0.208 569 L C 2.596 179.508 176.870 0.068 0.000 1.071 569 L CA 1.672 56.545 54.840 0.055 0.000 0.745 569 L CB -0.623 41.453 42.059 0.028 0.000 0.892 569 L HN 0.190 nan 8.230 nan 0.000 0.431 570 E N -0.603 119.670 120.200 0.121 0.000 2.015 570 E HA -0.168 4.180 4.350 -0.002 0.000 0.191 570 E C 2.255 178.956 176.600 0.170 0.000 0.991 570 E CA 1.309 57.805 56.400 0.160 0.000 0.802 570 E CB -0.392 29.452 29.700 0.240 0.000 0.759 570 E HN 0.428 nan 8.360 nan 0.000 0.447 571 A N 1.043 124.013 122.820 0.250 0.000 1.892 571 A HA -0.234 4.085 4.320 -0.002 0.000 0.218 571 A C 2.634 180.199 177.584 -0.032 0.000 1.188 571 A CA 1.791 53.879 52.037 0.084 0.000 0.631 571 A CB -1.049 17.960 19.000 0.015 0.000 0.822 571 A HN 0.366 nan 8.150 nan 0.000 0.447 572 C N -0.922 118.367 119.300 -0.018 0.000 2.440 572 C HA -0.039 4.420 4.460 -0.002 0.000 0.278 572 C C 3.210 178.150 174.990 -0.082 0.000 1.295 572 C CA 1.651 60.624 59.018 -0.076 0.000 1.738 572 C CB -1.227 26.463 27.740 -0.083 0.000 1.987 572 C HN 0.825 nan 8.230 nan 0.000 0.492 573 T N -3.092 111.432 114.554 -0.050 0.000 3.010 573 T HA -0.093 4.256 4.350 -0.002 0.000 0.252 573 T C 1.867 176.564 174.700 -0.004 0.000 1.047 573 T CA 1.116 63.179 62.100 -0.061 0.000 1.140 573 T CB -0.958 67.880 68.868 -0.050 0.000 0.885 573 T HN 0.505 nan 8.240 nan 0.000 0.464 574 C N 2.108 121.419 119.300 0.018 0.000 2.318 574 C HA -0.224 4.234 4.460 -0.002 0.000 0.272 574 C C 2.851 177.839 174.990 -0.005 0.000 1.156 574 C CA 1.984 61.013 59.018 0.018 0.000 1.783 574 C CB -1.285 26.470 27.740 0.025 0.000 2.023 574 C HN 0.688 nan 8.230 nan 0.000 0.437 575 Q N -0.706 119.071 119.800 -0.039 0.000 2.378 575 Q HA -0.050 4.289 4.340 -0.002 0.000 0.205 575 Q C 1.933 177.950 176.000 0.028 0.000 0.954 575 Q CA 0.652 56.362 55.803 -0.155 0.000 0.901 575 Q CB -0.186 28.215 28.738 -0.561 0.000 0.981 575 Q HN 0.660 nan 8.270 nan 0.000 0.483 576 L N 0.666 121.994 121.223 0.174 0.000 2.131 576 L HA -0.208 4.130 4.340 -0.002 0.000 0.210 576 L C 1.424 178.405 176.870 0.184 0.000 1.092 576 L CA 1.825 56.776 54.840 0.186 0.000 0.759 576 L CB 0.061 42.079 42.059 -0.068 0.000 0.903 576 L HN 0.158 nan 8.230 nan 0.000 0.435 577 Q N -1.134 118.737 119.800 0.118 0.000 2.320 577 Q HA 0.278 4.617 4.340 -0.002 0.000 0.201 577 Q C 1.284 177.324 176.000 0.066 0.000 0.910 577 Q CA 0.534 56.405 55.803 0.113 0.000 0.946 577 Q CB 0.356 29.147 28.738 0.088 0.000 1.062 577 Q HN 0.507 nan 8.270 nan 0.000 0.503 578 G N 0.695 109.517 108.800 0.037 0.000 2.162 578 G HA2 -0.280 3.678 3.960 -0.002 0.000 0.260 578 G HA3 -0.280 3.678 3.960 -0.002 0.000 0.260 578 G C -0.068 174.813 174.900 -0.032 0.000 0.976 578 G CA -0.090 45.005 45.100 -0.009 0.000 0.655 578 G HN 0.273 nan 8.290 nan 0.000 0.533 579 L N 1.271 122.480 121.223 -0.024 0.000 2.350 579 L HA 0.585 4.924 4.340 -0.002 0.000 0.275 579 L C 0.865 177.704 176.870 -0.052 0.000 1.099 579 L CA -0.655 54.171 54.840 -0.022 0.000 0.808 579 L CB 1.519 43.581 42.059 0.004 0.000 1.149 579 L HN 0.083 nan 8.230 nan 0.000 0.442 580 S N 2.087 117.759 115.700 -0.046 0.000 2.584 580 S HA 0.376 4.845 4.470 -0.002 0.000 0.273 580 S C -2.083 172.501 174.600 -0.026 0.000 1.311 580 S CA -0.880 57.284 58.200 -0.061 0.000 1.034 580 S CB 0.755 63.923 63.200 -0.053 0.000 0.939 580 S HN 0.422 nan 8.310 nan 0.000 0.513 581 P HA 0.180 nan 4.420 nan 0.000 0.272 581 P C -0.749 176.603 177.300 0.085 0.000 1.223 581 P CA -0.468 62.649 63.100 0.027 0.000 0.784 581 P CB 0.303 31.976 31.700 -0.045 0.000 0.923 582 Q N 1.445 121.342 119.800 0.161 0.000 2.364 582 Q HA 0.099 4.438 4.340 -0.002 0.000 0.267 582 Q C 0.653 176.747 176.000 0.156 0.000 0.999 582 Q CA -0.412 55.486 55.803 0.159 0.000 0.886 582 Q CB 0.062 28.926 28.738 0.210 0.000 1.243 582 Q HN 0.465 nan 8.270 nan 0.000 0.415 583 N N 0.233 118.980 118.700 0.079 0.000 2.340 583 N HA -0.109 4.630 4.740 -0.002 0.000 0.236 583 N C 0.447 175.854 175.510 -0.172 0.000 1.296 583 N CA 0.431 53.485 53.050 0.006 0.000 0.896 583 N CB 0.470 38.958 38.487 0.001 0.000 1.127 583 N HN 0.611 nan 8.380 nan 0.000 0.442 584 S N -1.351 114.044 115.700 -0.508 0.000 2.571 584 S HA -0.139 4.330 4.470 -0.002 0.000 0.245 584 S C 1.248 175.760 174.600 -0.148 0.000 0.976 584 S CA 0.752 58.462 58.200 -0.816 0.000 0.954 584 S CB -0.368 62.316 63.200 -0.860 0.000 0.756 584 S HN 0.720 nan 8.310 nan 0.000 0.535 585 K N 1.048 121.429 120.400 -0.031 0.000 2.190 585 K HA 0.026 4.344 4.320 -0.002 0.000 0.202 585 K C 0.885 177.544 176.600 0.098 0.000 1.045 585 K CA 0.912 57.233 56.287 0.057 0.000 0.976 585 K CB -0.008 32.513 32.500 0.034 0.000 0.849 585 K HN 0.286 nan 8.250 nan 0.000 0.468 586 D N 0.565 121.020 120.400 0.093 0.000 2.310 586 D HA -0.154 4.485 4.640 -0.002 0.000 0.212 586 D C 1.551 177.946 176.300 0.159 0.000 0.965 586 D CA 0.584 54.646 54.000 0.102 0.000 0.879 586 D CB -0.097 40.755 40.800 0.087 0.000 0.921 586 D HN 0.146 nan 8.370 nan 0.000 0.510 587 F N 1.946 121.927 119.950 0.051 0.000 2.039 587 F HA -0.191 4.335 4.527 -0.002 0.000 0.294 587 F C 2.296 178.200 175.800 0.175 0.000 1.130 587 F CA 0.986 59.062 58.000 0.126 0.000 1.189 587 F CB -0.484 38.588 39.000 0.119 0.000 0.983 587 F HN -0.247 nan 8.300 nan 0.000 0.471 588 V N 0.762 120.848 119.914 0.287 0.000 2.370 588 V HA -0.387 3.731 4.120 -0.002 0.000 0.252 588 V C 2.385 178.479 176.094 -0.001 0.000 1.068 588 V CA 2.283 64.687 62.300 0.173 0.000 1.061 588 V CB -0.940 31.063 31.823 0.299 0.000 0.656 588 V HN 0.463 nan 8.190 nan 0.000 0.455 589 Q N -1.146 118.666 119.800 0.020 0.000 2.014 589 Q HA -0.291 4.047 4.340 -0.002 0.000 0.207 589 Q C 2.272 178.233 176.000 -0.065 0.000 0.993 589 Q CA 2.421 58.214 55.803 -0.018 0.000 0.850 589 Q CB -0.238 28.505 28.738 0.009 0.000 0.916 589 Q HN 0.587 nan 8.270 nan 0.000 0.417 590 M N -0.316 119.236 119.600 -0.080 0.000 2.460 590 M HA -0.120 4.359 4.480 -0.002 0.000 0.263 590 M C 1.637 177.829 176.300 -0.180 0.000 1.071 590 M CA 0.732 55.966 55.300 -0.109 0.000 1.096 590 M CB 0.350 32.904 32.600 -0.077 0.000 1.408 590 M HN 0.022 nan 8.290 nan 0.000 0.463 591 V N 0.684 120.442 119.914 -0.260 0.000 2.407 591 V HA -0.183 3.936 4.120 -0.002 0.000 0.245 591 V C 2.143 178.104 176.094 -0.222 0.000 1.041 591 V CA 1.860 63.993 62.300 -0.279 0.000 1.040 591 V CB -0.711 30.900 31.823 -0.353 0.000 0.671 591 V HN 0.573 nan 8.190 nan 0.000 0.455 592 R N 0.443 120.821 120.500 -0.202 0.000 2.323 592 R HA -0.019 4.320 4.340 -0.002 0.000 0.198 592 R C 1.853 178.057 176.300 -0.160 0.000 0.988 592 R CA 0.871 56.857 56.100 -0.190 0.000 1.041 592 R CB -0.316 29.883 30.300 -0.168 0.000 0.926 592 R HN 0.350 nan 8.270 nan 0.000 0.476 593 K N 0.877 121.193 120.400 -0.140 0.000 2.167 593 K HA 0.118 4.437 4.320 -0.002 0.000 0.203 593 K C 0.375 176.900 176.600 -0.124 0.000 1.052 593 K CA 0.514 56.733 56.287 -0.114 0.000 0.956 593 K CB 0.135 32.582 32.500 -0.089 0.000 0.735 593 K HN 0.165 nan 8.250 nan 0.000 0.451 594 I N 3.098 123.585 120.570 -0.138 0.000 2.416 594 I HA 0.100 4.269 4.170 -0.002 0.000 0.288 594 I C -2.090 173.915 176.117 -0.186 0.000 1.051 594 I CA -2.244 58.981 61.300 -0.125 0.000 1.375 594 I CB 0.981 38.924 38.000 -0.094 0.000 1.407 594 I HN 0.021 nan 8.210 nan 0.000 0.516 595 P HA 0.188 nan 4.420 nan 0.000 0.279 595 P C -1.089 176.097 177.300 -0.191 0.000 1.276 595 P CA -0.450 62.513 63.100 -0.228 0.000 0.801 595 P CB 0.348 31.972 31.700 -0.126 0.000 1.127 596 Y N 0.131 120.367 120.300 -0.108 0.000 2.497 596 Y HA 0.046 4.595 4.550 -0.002 0.000 0.334 596 Y C 1.544 177.416 175.900 -0.047 0.000 1.199 596 Y CA -0.070 57.960 58.100 -0.117 0.000 1.425 596 Y CB -0.283 38.136 38.460 -0.068 0.000 1.291 596 Y HN 0.164 nan 8.280 nan 0.000 0.562 597 L N 0.836 122.146 121.223 0.146 0.000 4.312 597 L HA -0.222 4.117 4.340 -0.002 0.000 0.427 597 L C 0.986 177.954 176.870 0.163 0.000 1.149 597 L CA 1.231 56.158 54.840 0.144 0.000 0.978 597 L CB -2.259 39.880 42.059 0.134 0.000 1.963 597 L HN 0.947 nan 8.230 nan 0.000 0.970 598 G N -0.376 108.484 108.800 0.101 0.000 2.287 598 G HA2 0.147 4.106 3.960 -0.002 0.000 0.235 598 G HA3 0.147 4.106 3.960 -0.002 0.000 0.235 598 G C -0.697 174.307 174.900 0.175 0.000 1.258 598 G CA 0.019 45.177 45.100 0.097 0.000 0.884 598 G HN 0.232 nan 8.290 nan 0.000 0.518 599 F N 2.975 122.934 119.950 0.016 0.000 2.573 599 F HA 0.491 5.017 4.527 -0.002 0.000 0.316 599 F C 0.158 175.990 175.800 0.053 0.000 1.148 599 F CA -0.960 57.061 58.000 0.035 0.000 0.940 599 F CB 1.359 40.367 39.000 0.012 0.000 1.214 599 F HN 0.830 nan 8.300 nan 0.000 0.448 600 C N 2.534 121.750 119.300 -0.139 0.000 3.080 600 C HA 0.985 5.444 4.460 -0.002 0.000 0.307 600 C C -0.779 174.198 174.990 -0.022 0.000 1.311 600 C CA -0.380 58.653 59.018 0.024 0.000 1.533 600 C CB 1.210 28.968 27.740 0.030 0.000 1.970 600 C HN 1.027 nan 8.230 nan 0.000 0.467 601 S N -0.069 115.720 115.700 0.149 0.000 2.569 601 S HA 0.851 5.320 4.470 -0.002 0.000 0.280 601 S C -0.981 173.687 174.600 0.113 0.000 1.111 601 S CA -0.504 57.820 58.200 0.206 0.000 0.887 601 S CB 1.033 64.565 63.200 0.554 0.000 1.095 601 S HN 1.147 nan 8.310 nan 0.000 0.476 602 C N 1.158 120.487 119.300 0.049 0.000 2.563 602 C HA 0.770 5.228 4.460 -0.002 0.000 0.314 602 C C -0.263 174.887 174.990 0.268 0.000 1.199 602 C CA -0.478 58.634 59.018 0.156 0.000 1.564 602 C CB 1.259 29.074 27.740 0.125 0.000 2.173 602 C HN 1.038 nan 8.230 nan 0.000 0.485 603 E N 1.523 121.882 120.200 0.265 0.000 2.199 603 E HA 0.365 4.714 4.350 -0.002 0.000 0.269 603 E C -0.978 175.534 176.600 -0.147 0.000 0.899 603 E CA -0.205 56.248 56.400 0.089 0.000 0.772 603 E CB 1.292 31.009 29.700 0.028 0.000 1.155 603 E HN 0.786 nan 8.360 nan 0.000 0.408 604 E N 5.229 125.044 120.200 -0.642 0.000 2.167 604 E HA 0.229 4.578 4.350 -0.002 0.000 0.284 604 E C -0.787 175.517 176.600 -0.493 0.000 1.016 604 E CA -0.697 55.086 56.400 -1.029 0.000 0.817 604 E CB 0.550 29.204 29.700 -1.742 0.000 1.080 604 E HN 0.422 nan 8.360 nan 0.000 0.397 605 L N 3.606 124.614 121.223 -0.357 0.000 2.319 605 L HA 0.642 4.981 4.340 -0.002 0.000 0.280 605 L C 0.968 177.717 176.870 -0.202 0.000 1.099 605 L CA -0.180 54.532 54.840 -0.213 0.000 0.828 605 L CB 0.537 42.515 42.059 -0.135 0.000 1.150 605 L HN 0.855 nan 8.230 nan 0.000 0.442 606 G N 3.699 112.406 108.800 -0.155 0.000 2.574 606 G HA2 -0.306 3.652 3.960 -0.002 0.000 0.282 606 G HA3 -0.306 3.652 3.960 -0.002 0.000 0.282 606 G C 0.071 174.874 174.900 -0.162 0.000 1.257 606 G CA 0.582 45.605 45.100 -0.128 0.000 0.956 606 G HN 0.923 nan 8.290 nan 0.000 0.560 607 E N 0.063 120.187 120.200 -0.127 0.000 3.388 607 E HA 0.423 4.772 4.350 -0.002 0.000 0.214 607 E C 1.146 177.683 176.600 -0.106 0.000 1.040 607 E CA 0.548 56.869 56.400 -0.132 0.000 1.327 607 E CB 0.343 29.993 29.700 -0.085 0.000 1.243 607 E HN 0.764 nan 8.360 nan 0.000 0.444 608 T N -2.918 111.560 114.554 -0.126 0.000 3.088 608 T HA 0.229 4.578 4.350 -0.002 0.000 0.259 608 T C 1.718 176.371 174.700 -0.077 0.000 1.122 608 T CA 0.352 62.400 62.100 -0.087 0.000 1.095 608 T CB 0.025 68.843 68.868 -0.083 0.000 0.930 608 T HN 0.468 nan 8.240 nan 0.000 0.508 609 G N 1.761 110.485 108.800 -0.127 0.000 2.176 609 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.253 609 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.253 609 G C 0.016 174.899 174.900 -0.028 0.000 0.979 609 G CA 0.007 45.076 45.100 -0.051 0.000 0.641 609 G HN 0.744 nan 8.290 nan 0.000 0.530 610 I N -0.238 120.254 120.570 -0.131 0.000 2.325 610 I HA 0.559 4.728 4.170 -0.002 0.000 0.291 610 I C 0.298 176.323 176.117 -0.153 0.000 1.019 610 I CA -0.973 60.303 61.300 -0.039 0.000 1.302 610 I CB 0.399 38.380 38.000 -0.031 0.000 1.401 610 I HN 0.030 nan 8.210 nan 0.000 0.485 611 W N 4.894 126.190 121.300 -0.006 0.000 2.516 611 W HA 0.582 5.241 4.660 -0.002 0.000 0.343 611 W C -0.135 176.380 176.519 -0.006 0.000 1.094 611 W CA -0.355 56.981 57.345 -0.015 0.000 1.250 611 W CB 1.105 30.551 29.460 -0.023 0.000 1.308 611 W HN 0.476 nan 8.180 nan 0.000 0.588 612 Q N 1.504 121.439 119.800 0.225 0.000 2.416 612 Q HA 0.519 4.858 4.340 -0.002 0.000 0.281 612 Q C -1.212 174.868 176.000 0.134 0.000 1.067 612 Q CA -1.116 54.768 55.803 0.135 0.000 0.809 612 Q CB 2.003 30.782 28.738 0.068 0.000 1.418 612 Q HN 0.447 nan 8.270 nan 0.000 0.411 613 L N 1.378 122.661 121.223 0.101 0.000 2.483 613 L HA 0.376 4.715 4.340 -0.002 0.000 0.275 613 L C -0.518 176.407 176.870 0.092 0.000 1.220 613 L CA 1.321 56.216 54.840 0.091 0.000 0.833 613 L CB 1.280 43.382 42.059 0.072 0.000 1.102 613 L HN 1.045 nan 8.230 nan 0.000 0.490 614 T N 2.178 116.794 114.554 0.104 0.000 2.942 614 T HA 0.207 4.556 4.350 -0.002 0.000 0.327 614 T C -1.142 173.636 174.700 0.129 0.000 1.360 614 T CA -0.771 61.397 62.100 0.112 0.000 1.055 614 T CB 1.002 69.948 68.868 0.129 0.000 1.261 614 T HN 0.557 nan 8.240 nan 0.000 0.485 615 D N 4.242 124.709 120.400 0.112 0.000 2.425 615 D HA 0.262 4.901 4.640 -0.002 0.000 0.247 615 D C -2.027 174.364 176.300 0.153 0.000 1.147 615 D CA -0.679 53.387 54.000 0.111 0.000 0.879 615 D CB 1.069 41.916 40.800 0.078 0.000 1.179 615 D HN 0.304 nan 8.370 nan 0.000 0.456 616 P HA 0.104 nan 4.420 nan 0.000 0.272 616 P C -1.845 175.518 177.300 0.106 0.000 1.230 616 P CA -0.957 62.278 63.100 0.225 0.000 0.788 616 P CB 0.115 31.960 31.700 0.242 0.000 0.949 617 P HA 0.117 nan 4.420 nan 0.000 0.249 617 P C -0.085 177.139 177.300 -0.126 0.000 1.229 617 P CA 0.548 63.632 63.100 -0.026 0.000 0.788 617 P CB -0.017 31.650 31.700 -0.055 0.000 1.072 618 I N -4.447 116.005 120.570 -0.197 0.000 2.865 618 I HA 0.388 4.557 4.170 -0.002 0.000 0.302 618 I C -0.339 175.675 176.117 -0.171 0.000 1.140 618 I CA -1.839 59.322 61.300 -0.232 0.000 1.021 618 I CB 1.715 39.477 38.000 -0.398 0.000 1.233 618 I HN -0.388 nan 8.210 nan 0.000 0.427 619 L N 3.948 125.095 121.223 -0.126 0.000 2.483 619 L HA 0.271 4.610 4.340 -0.002 0.000 0.276 619 L C -1.686 175.134 176.870 -0.083 0.000 1.213 619 L CA -1.244 53.548 54.840 -0.080 0.000 0.843 619 L CB -0.210 41.813 42.059 -0.060 0.000 1.107 619 L HN 0.545 nan 8.230 nan 0.000 0.487 620 P HA 0.153 nan 4.420 nan 0.000 0.274 620 P C -1.088 176.203 177.300 -0.016 0.000 1.246 620 P CA -0.537 62.550 63.100 -0.021 0.000 0.795 620 P CB 1.172 32.872 31.700 0.001 0.000 1.006 621 L N 1.162 122.387 121.223 0.003 0.000 2.342 621 L HA 0.461 4.800 4.340 -0.002 0.000 0.276 621 L C -0.806 176.087 176.870 0.037 0.000 0.997 621 L CA 0.144 55.002 54.840 0.030 0.000 0.838 621 L CB 1.046 43.133 42.059 0.046 0.000 1.224 621 L HN 0.309 nan 8.230 nan 0.000 0.416 622 T N 4.098 118.678 114.554 0.044 0.000 2.848 622 T HA 0.754 5.103 4.350 -0.002 0.000 0.285 622 T C -1.254 173.501 174.700 0.092 0.000 0.995 622 T CA -0.399 61.709 62.100 0.014 0.000 0.970 622 T CB 1.155 70.022 68.868 -0.001 0.000 0.976 622 T HN 0.828 nan 8.240 nan 0.000 0.441 623 H N -0.410 118.678 119.070 0.030 0.000 3.042 623 H HA 0.746 5.301 4.556 -0.002 0.000 0.346 623 H C -0.051 175.293 175.328 0.027 0.000 1.294 623 H CA -1.042 55.028 56.048 0.037 0.000 1.141 623 H CB 0.652 30.454 29.762 0.068 0.000 1.872 623 H HN 0.782 nan 8.280 nan 0.000 0.541 624 G N -0.107 108.809 108.800 0.194 0.000 2.583 624 G HA2 0.587 4.546 3.960 -0.002 0.000 0.280 624 G HA3 0.587 4.546 3.960 -0.002 0.000 0.280 624 G C -2.353 172.650 174.900 0.171 0.000 1.376 624 G CA -1.582 43.574 45.100 0.094 0.000 1.043 624 G HN 0.713 nan 8.290 nan 0.000 0.538 625 P HA 0.253 nan 4.420 nan 0.000 0.285 625 P C 0.932 178.221 177.300 -0.018 0.000 1.285 625 P CA -0.131 62.979 63.100 0.017 0.000 0.854 625 P CB 1.456 33.144 31.700 -0.021 0.000 1.180 626 T N -2.913 111.594 114.554 -0.078 0.000 2.708 626 T HA 0.170 4.518 4.350 -0.002 0.000 0.266 626 T C 0.901 175.571 174.700 -0.051 0.000 1.037 626 T CA 1.055 63.106 62.100 -0.082 0.000 1.146 626 T CB -1.413 67.388 68.868 -0.112 0.000 0.865 626 T HN 0.985 nan 8.240 nan 0.000 0.435 627 G N -0.004 108.772 108.800 -0.040 0.000 3.069 627 G HA2 0.385 4.344 3.960 -0.002 0.000 0.686 627 G HA3 0.385 4.344 3.960 -0.002 0.000 0.686 627 G C -0.070 174.839 174.900 0.015 0.000 1.161 627 G CA -0.482 44.610 45.100 -0.015 0.000 0.804 627 G HN 0.826 nan 8.290 nan 0.000 0.608 628 G N -0.178 108.643 108.800 0.034 0.000 2.544 628 G HA2 0.627 4.586 3.960 -0.002 0.000 0.242 628 G HA3 0.627 4.586 3.960 -0.002 0.000 0.242 628 G C 0.381 175.393 174.900 0.188 0.000 1.247 628 G CA 0.782 45.926 45.100 0.074 0.000 0.840 628 G HN 1.415 nan 8.290 nan 0.000 0.578 629 F N 1.193 121.139 119.950 -0.007 0.000 1.832 629 F HA 0.227 4.753 4.527 -0.002 0.000 0.236 629 F C 0.889 176.692 175.800 0.006 0.000 1.180 629 F CA 0.745 58.744 58.000 -0.002 0.000 1.297 629 F CB -0.441 38.557 39.000 -0.003 0.000 1.748 629 F HN 0.750 nan 8.300 nan 0.000 0.453 630 N N 0.000 118.624 118.700 -0.127 0.000 1.763 630 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 630 N CA 0.000 52.877 53.050 -0.288 0.000 0.885 630 N CB 0.000 38.369 38.487 -0.196 0.000 1.341 630 N HN 0.000 nan 8.380 nan 0.000 0.667