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 2h0q_1_C 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 HGPTGGFNWR E 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 0.000 176.240 176.300 -0.100 0.000 0.893 373 R CA 0.000 56.036 56.100 -0.106 0.000 0.921 373 R CB 0.000 30.276 30.300 -0.039 0.000 0.687 374 C N 2.428 121.694 119.300 -0.057 0.000 2.441 374 C HA 0.683 5.142 4.460 -0.002 0.000 0.318 374 C C -0.466 174.325 174.990 -0.332 0.000 1.222 374 C CA -0.846 58.031 59.018 -0.234 0.000 1.474 374 C CB 1.337 28.729 27.740 -0.579 0.000 2.125 374 C HN 0.404 nan 8.230 nan 0.000 0.479 375 L N 3.770 124.866 121.223 -0.210 0.000 2.280 375 L HA 0.709 5.048 4.340 -0.002 0.000 0.287 375 L C -1.253 175.415 176.870 -0.337 0.000 1.023 375 L CA 0.134 54.810 54.840 -0.274 0.000 0.819 375 L CB 0.009 41.923 42.059 -0.242 0.000 1.212 375 L HN 0.523 nan 8.230 nan 0.000 0.420 376 F N 5.249 125.191 119.950 -0.014 0.000 2.415 376 F HA 0.602 5.128 4.527 -0.002 0.000 0.348 376 F C 0.136 175.756 175.800 -0.301 0.000 1.119 376 F CA -0.796 57.089 58.000 -0.192 0.000 1.069 376 F CB 1.723 40.665 39.000 -0.097 0.000 1.124 376 F HN 0.287 nan 8.300 nan 0.000 0.472 377 V N 4.433 124.209 119.914 -0.230 0.000 2.604 377 V HA 0.872 4.991 4.120 -0.002 0.000 0.305 377 V C -0.872 175.026 176.094 -0.327 0.000 1.043 377 V CA -0.663 61.513 62.300 -0.208 0.000 0.888 377 V CB 1.247 33.014 31.823 -0.093 0.000 0.995 377 V HN 1.086 nan 8.190 nan 0.000 0.429 378 C N 4.795 123.980 119.300 -0.192 0.000 3.090 378 C HA 0.809 5.268 4.460 -0.002 0.000 0.305 378 C C -0.404 174.580 174.990 -0.010 0.000 1.292 378 C CA -1.008 57.952 59.018 -0.097 0.000 1.482 378 C CB 1.572 29.316 27.740 0.006 0.000 1.897 378 C HN 1.295 nan 8.230 nan 0.000 0.469 379 R N 0.670 121.168 120.500 -0.003 0.000 2.500 379 R HA 0.518 4.857 4.340 -0.002 0.000 0.275 379 R C 0.376 176.644 176.300 -0.055 0.000 1.051 379 R CA -0.119 55.931 56.100 -0.084 0.000 1.088 379 R CB 0.605 30.820 30.300 -0.141 0.000 1.063 379 R HN 1.033 nan 8.270 nan 0.000 0.511 380 H N 0.341 119.454 119.070 0.071 0.000 2.801 380 H HA 0.299 4.855 4.556 -0.001 0.000 0.377 380 H C 0.550 175.952 175.328 0.124 0.000 1.304 380 H CA -0.138 55.951 56.048 0.068 0.000 1.451 380 H CB 0.186 29.962 29.762 0.024 0.000 1.474 380 H HN 0.713 nan 8.280 nan 0.000 0.620 381 G N -0.698 108.237 108.800 0.225 0.000 2.535 381 G HA2 0.127 4.086 3.960 -0.002 0.000 0.282 381 G HA3 0.127 4.086 3.960 -0.002 0.000 0.282 381 G C -0.588 174.134 174.900 -0.297 0.000 1.350 381 G CA -0.690 44.432 45.100 0.037 0.000 1.039 381 G HN 0.910 nan 8.290 nan 0.000 0.509 382 E N -0.437 119.296 120.200 -0.778 0.000 2.465 382 E HA 0.057 4.406 4.350 -0.002 0.000 0.260 382 E C 0.102 176.415 176.600 -0.477 0.000 0.980 382 E CA 0.192 55.852 56.400 -1.233 0.000 0.927 382 E CB 0.361 29.700 29.700 -0.601 0.000 0.934 382 E HN 0.255 nan 8.360 nan 0.000 0.459 383 R N 4.367 124.673 120.500 -0.323 0.000 2.349 383 R HA 0.167 4.506 4.340 -0.002 0.000 0.299 383 R C 1.380 177.573 176.300 -0.178 0.000 1.027 383 R CA -0.674 55.333 56.100 -0.154 0.000 0.958 383 R CB 0.738 31.019 30.300 -0.032 0.000 1.047 383 R HN 0.671 nan 8.270 nan 0.000 0.468 384 M N 1.963 121.398 119.600 -0.276 0.000 2.106 384 M HA -0.193 4.286 4.480 -0.002 0.000 0.259 384 M C 1.269 177.324 176.300 -0.409 0.000 1.068 384 M CA 1.837 56.912 55.300 -0.374 0.000 1.100 384 M CB -0.669 31.380 32.600 -0.918 0.000 1.351 384 M HN 0.668 nan 8.290 nan 0.000 0.404 385 D N -0.550 119.556 120.400 -0.489 0.000 2.347 385 D HA -0.048 4.591 4.640 -0.002 0.000 0.215 385 D C 1.833 178.139 176.300 0.010 0.000 0.976 385 D CA 0.625 54.507 54.000 -0.197 0.000 0.884 385 D CB -0.591 40.225 40.800 0.027 0.000 0.915 385 D HN 0.217 nan 8.370 nan 0.000 0.526 386 V N 0.337 120.236 119.914 -0.025 0.000 2.426 386 V HA -0.121 3.998 4.120 -0.002 0.000 0.242 386 V C 2.760 178.826 176.094 -0.047 0.000 1.036 386 V CA 0.689 63.000 62.300 0.018 0.000 1.044 386 V CB 0.010 31.887 31.823 0.089 0.000 0.688 386 V HN 0.071 nan 8.190 nan 0.000 0.462 387 V N -0.418 119.395 119.914 -0.167 0.000 2.307 387 V HA -0.186 3.933 4.120 -0.002 0.000 0.245 387 V C 1.929 177.710 176.094 -0.521 0.000 1.045 387 V CA 2.152 64.192 62.300 -0.432 0.000 1.024 387 V CB -0.609 30.777 31.823 -0.729 0.000 0.651 387 V HN 0.529 nan 8.190 nan 0.000 0.449 388 F N 0.101 120.079 119.950 0.046 0.000 2.695 388 F HA 0.584 5.110 4.527 -0.002 0.000 0.303 388 F C 1.219 177.145 175.800 0.211 0.000 1.091 388 F CA 0.335 58.413 58.000 0.130 0.000 1.300 388 F CB -0.198 38.903 39.000 0.169 0.000 1.071 388 F HN 0.270 nan 8.300 nan 0.000 0.578 389 G N 0.629 109.595 108.800 0.276 0.000 2.699 389 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.686 389 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.686 389 G C 0.517 175.634 174.900 0.363 0.000 1.301 389 G CA -0.266 45.001 45.100 0.278 0.000 0.816 389 G HN 0.208 nan 8.290 nan 0.000 0.595 390 K N -0.719 119.838 120.400 0.262 0.000 2.160 390 K HA -0.104 4.215 4.320 -0.002 0.000 0.206 390 K C 1.222 177.809 176.600 -0.021 0.000 1.047 390 K CA 2.116 58.477 56.287 0.123 0.000 0.930 390 K CB -0.191 32.288 32.500 -0.036 0.000 0.720 390 K HN 0.532 nan 8.250 nan 0.000 0.450 391 Y N 0.336 120.781 120.300 0.243 0.000 2.746 391 Y HA 0.042 4.591 4.550 -0.002 0.000 0.312 391 Y C 1.045 177.033 175.900 0.147 0.000 1.117 391 Y CA -0.867 57.316 58.100 0.138 0.000 1.324 391 Y CB -0.211 38.307 38.460 0.098 0.000 1.173 391 Y HN 0.255 nan 8.280 nan 0.000 0.529 392 W N -0.530 120.900 121.300 0.217 0.000 2.350 392 W HA -0.194 4.464 4.660 -0.002 0.000 0.289 392 W C 0.601 177.221 176.519 0.169 0.000 1.215 392 W CA 0.762 58.228 57.345 0.201 0.000 1.236 392 W CB -1.133 28.462 29.460 0.225 0.000 1.130 392 W HN 0.237 nan 8.180 nan 0.000 0.541 393 L N 1.809 122.589 121.223 -0.738 0.000 2.127 393 L HA -0.220 4.118 4.340 -0.002 0.000 0.211 393 L C 2.710 179.512 176.870 -0.112 0.000 1.089 393 L CA 1.809 56.300 54.840 -0.583 0.000 0.757 393 L CB -0.840 40.917 42.059 -0.503 0.000 0.899 393 L HN -0.096 nan 8.230 nan 0.000 0.434 394 S N -0.940 114.758 115.700 -0.003 0.000 2.474 394 S HA -0.150 4.319 4.470 -0.002 0.000 0.235 394 S C 1.620 176.230 174.600 0.017 0.000 0.997 394 S CA 0.840 59.067 58.200 0.045 0.000 0.949 394 S CB -0.092 63.169 63.200 0.102 0.000 0.766 394 S HN 0.499 nan 8.310 nan 0.000 0.517 395 Q N -0.481 119.336 119.800 0.028 0.000 2.280 395 Q HA 0.154 4.493 4.340 -0.002 0.000 0.201 395 Q C 1.377 177.311 176.000 -0.110 0.000 0.890 395 Q CA 0.352 56.148 55.803 -0.012 0.000 0.947 395 Q CB 0.334 29.094 28.738 0.037 0.000 1.081 395 Q HN 0.825 nan 8.270 nan 0.000 0.502 396 C N -3.795 115.422 119.300 -0.139 0.000 4.405 396 C HA 0.426 4.884 4.460 -0.002 0.000 0.362 396 C C -0.300 174.382 174.990 -0.513 0.000 1.885 396 C CA -0.778 58.052 59.018 -0.314 0.000 1.776 396 C CB -0.362 27.246 27.740 -0.219 0.000 2.989 396 C HN 0.039 nan 8.230 nan 0.000 0.612 397 F N 3.693 123.462 119.950 -0.302 0.000 2.482 397 F HA 0.591 5.117 4.527 -0.001 0.000 0.331 397 F C 0.354 175.925 175.800 -0.382 0.000 1.115 397 F CA -0.215 57.502 58.000 -0.472 0.000 0.955 397 F CB 1.266 39.572 39.000 -1.157 0.000 1.136 397 F HN 0.226 nan 8.300 nan 0.000 0.452 398 D N 1.807 122.152 120.400 -0.091 0.000 2.478 398 D HA 0.341 4.980 4.640 -0.002 0.000 0.269 398 D C 1.061 177.370 176.300 0.016 0.000 1.232 398 D CA -0.399 53.577 54.000 -0.041 0.000 1.059 398 D CB 0.520 41.300 40.800 -0.033 0.000 1.104 398 D HN 0.495 nan 8.370 nan 0.000 0.566 399 A N -0.289 122.562 122.820 0.050 0.000 2.019 399 A HA -0.178 4.141 4.320 -0.002 0.000 0.219 399 A C 1.828 179.491 177.584 0.132 0.000 1.164 399 A CA 1.235 53.331 52.037 0.099 0.000 0.644 399 A CB -0.636 18.405 19.000 0.067 0.000 0.805 399 A HN 0.561 nan 8.150 nan 0.000 0.449 400 K N -1.480 118.982 120.400 0.103 0.000 2.487 400 K HA 0.180 4.499 4.320 -0.002 0.000 0.192 400 K C 1.005 177.705 176.600 0.167 0.000 1.027 400 K CA 0.496 56.851 56.287 0.113 0.000 1.054 400 K CB -0.047 32.499 32.500 0.077 0.000 0.824 400 K HN 0.666 nan 8.250 nan 0.000 0.510 401 G N 2.407 111.329 108.800 0.202 0.000 2.136 401 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.242 401 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.242 401 G C -0.284 174.818 174.900 0.337 0.000 0.989 401 G CA -0.156 45.112 45.100 0.280 0.000 0.682 401 G HN 0.273 nan 8.290 nan 0.000 0.522 402 R N -0.455 120.165 120.500 0.201 0.000 2.347 402 R HA 0.354 4.693 4.340 -0.002 0.000 0.304 402 R C -0.025 176.292 176.300 0.028 0.000 1.072 402 R CA -0.671 55.515 56.100 0.143 0.000 0.980 402 R CB 0.664 30.995 30.300 0.051 0.000 0.986 402 R HN 0.277 nan 8.270 nan 0.000 0.448 403 Y N 4.676 124.848 120.300 -0.215 0.000 2.436 403 Y HA 0.233 4.782 4.550 -0.002 0.000 0.336 403 Y C -0.426 175.238 175.900 -0.394 0.000 1.049 403 Y CA -0.448 57.249 58.100 -0.672 0.000 1.294 403 Y CB 0.382 38.499 38.460 -0.571 0.000 1.179 403 Y HN 0.445 nan 8.280 nan 0.000 0.520 404 I N 8.497 128.542 120.570 -0.875 0.000 2.521 404 I HA 0.319 4.488 4.170 -0.002 0.000 0.277 404 I C -0.659 175.002 176.117 -0.761 0.000 1.054 404 I CA -0.940 59.970 61.300 -0.651 0.000 1.117 404 I CB 0.980 38.771 38.000 -0.348 0.000 1.217 404 I HN 0.551 nan 8.210 nan 0.000 0.469 405 R N 2.595 122.566 120.500 -0.881 0.000 2.590 405 R HA 0.287 4.626 4.340 -0.002 0.000 0.274 405 R C 0.468 176.541 176.300 -0.380 0.000 1.061 405 R CA -0.144 55.562 56.100 -0.657 0.000 1.081 405 R CB 0.016 30.002 30.300 -0.522 0.000 0.984 405 R HN 0.634 nan 8.270 nan 0.000 0.448 406 T N -2.439 111.924 114.554 -0.318 0.000 3.091 406 T HA 0.160 4.509 4.350 -0.002 0.000 0.277 406 T C 0.168 174.787 174.700 -0.134 0.000 0.996 406 T CA -0.535 61.444 62.100 -0.200 0.000 0.897 406 T CB -0.051 68.714 68.868 -0.171 0.000 1.109 406 T HN 0.645 nan 8.240 nan 0.000 0.534 407 N N 0.528 119.132 118.700 -0.160 0.000 2.367 407 N HA 0.305 5.044 4.740 -0.002 0.000 0.278 407 N C 0.184 175.692 175.510 -0.003 0.000 1.117 407 N CA -0.478 52.559 53.050 -0.021 0.000 0.867 407 N CB 2.020 40.553 38.487 0.076 0.000 1.649 407 N HN 0.027 nan 8.380 nan 0.000 0.479 408 L N 1.542 122.806 121.223 0.069 0.000 2.456 408 L HA -0.031 4.308 4.340 -0.002 0.000 0.224 408 L C 1.540 178.487 176.870 0.128 0.000 1.148 408 L CA 0.688 55.563 54.840 0.059 0.000 0.825 408 L CB -0.300 41.815 42.059 0.092 0.000 0.937 408 L HN 0.493 nan 8.230 nan 0.000 0.450 409 N N -0.000 118.846 118.700 0.243 0.000 2.398 409 N HA 0.047 4.786 4.740 -0.002 0.000 0.188 409 N C 0.431 176.092 175.510 0.252 0.000 1.122 409 N CA 0.198 53.451 53.050 0.338 0.000 0.866 409 N CB 0.203 38.941 38.487 0.420 0.000 0.970 409 N HN 0.159 nan 8.380 nan 0.000 0.462 410 M N 1.412 121.068 119.600 0.093 0.000 2.216 410 M HA 0.296 4.775 4.480 -0.002 0.000 0.356 410 M C -2.071 174.238 176.300 0.015 0.000 1.205 410 M CA -1.745 53.560 55.300 0.010 0.000 1.122 410 M CB 0.982 33.495 32.600 -0.145 0.000 1.571 410 M HN -0.146 nan 8.290 nan 0.000 0.464 411 P HA -0.015 nan 4.420 nan 0.000 0.269 411 P C -0.196 177.176 177.300 0.121 0.000 1.217 411 P CA 0.275 63.421 63.100 0.077 0.000 0.783 411 P CB 0.408 32.143 31.700 0.059 0.000 0.898 412 H N -1.107 118.036 119.070 0.121 0.000 2.457 412 H HA 0.008 4.563 4.556 -0.002 0.000 0.294 412 H C 0.806 176.275 175.328 0.234 0.000 1.064 412 H CA 1.508 57.636 56.048 0.133 0.000 1.330 412 H CB 0.099 29.901 29.762 0.066 0.000 1.395 412 H HN 0.422 nan 8.280 nan 0.000 0.541 413 S N -0.690 115.171 115.700 0.268 0.000 2.579 413 S HA 0.572 5.041 4.470 -0.002 0.000 0.272 413 S C -1.208 173.324 174.600 -0.113 0.000 1.141 413 S CA -1.153 57.126 58.200 0.130 0.000 0.843 413 S CB 2.001 65.275 63.200 0.124 0.000 1.122 413 S HN 0.086 nan 8.310 nan 0.000 0.468 414 L N 1.179 122.236 121.223 -0.276 0.000 2.354 414 L HA 0.607 4.946 4.340 -0.002 0.000 0.269 414 L C -2.459 174.464 176.870 0.088 0.000 1.005 414 L CA -2.434 52.317 54.840 -0.148 0.000 0.819 414 L CB 1.794 43.655 42.059 -0.330 0.000 1.311 414 L HN 0.516 nan 8.230 nan 0.000 0.423 415 P HA 0.002 nan 4.420 nan 0.000 0.265 415 P C -0.856 176.565 177.300 0.201 0.000 1.187 415 P CA -0.220 62.976 63.100 0.160 0.000 0.766 415 P CB 0.307 32.094 31.700 0.146 0.000 0.820 416 Q N 2.605 122.481 119.800 0.127 0.000 2.364 416 Q HA 0.175 4.514 4.340 -0.002 0.000 0.267 416 Q C 0.328 176.344 176.000 0.026 0.000 0.999 416 Q CA 0.605 56.472 55.803 0.106 0.000 0.886 416 Q CB 0.754 29.540 28.738 0.079 0.000 1.243 416 Q HN 0.406 nan 8.270 nan 0.000 0.415 417 R N 0.152 120.636 120.500 -0.027 0.000 2.778 417 R HA 0.250 4.589 4.340 -0.002 0.000 0.277 417 R C 1.288 177.536 176.300 -0.087 0.000 0.977 417 R CA -0.195 55.831 56.100 -0.123 0.000 0.950 417 R CB 1.196 31.317 30.300 -0.298 0.000 1.165 417 R HN 0.775 nan 8.270 nan 0.000 0.474 418 S N 0.067 115.713 115.700 -0.089 0.000 2.402 418 S HA -0.065 4.404 4.470 -0.002 0.000 0.229 418 S C 1.327 175.879 174.600 -0.079 0.000 1.021 418 S CA 0.937 59.098 58.200 -0.066 0.000 0.974 418 S CB 0.088 63.255 63.200 -0.054 0.000 0.800 418 S HN 0.801 nan 8.310 nan 0.000 0.484 419 G N 0.464 109.196 108.800 -0.115 0.000 3.820 419 G HA2 0.552 4.511 3.960 -0.002 0.000 0.293 419 G HA3 0.552 4.511 3.960 -0.002 0.000 0.293 419 G C 0.651 175.450 174.900 -0.168 0.000 1.152 419 G CA -0.084 44.938 45.100 -0.129 0.000 0.921 419 G HN 1.053 nan 8.290 nan 0.000 0.544 420 G N -0.018 108.699 108.800 -0.138 0.000 2.855 420 G HA2 -0.129 3.830 3.960 -0.002 0.000 0.352 420 G HA3 -0.129 3.830 3.960 -0.002 0.000 0.352 420 G C 0.630 175.390 174.900 -0.233 0.000 1.415 420 G CA -0.003 45.007 45.100 -0.150 0.000 0.871 420 G HN 1.054 nan 8.290 nan 0.000 0.543 421 F N -0.313 119.466 119.950 -0.285 0.000 2.307 421 F HA 0.046 4.572 4.527 -0.002 0.000 0.301 421 F C 2.413 178.049 175.800 -0.273 0.000 1.076 421 F CA 1.668 59.413 58.000 -0.426 0.000 1.383 421 F CB -0.298 37.952 39.000 -1.250 0.000 1.055 421 F HN 0.404 nan 8.300 nan 0.000 0.526 422 R N 0.603 120.650 120.500 -0.754 0.000 2.237 422 R HA -0.108 4.230 4.340 -0.002 0.000 0.219 422 R C 1.190 177.348 176.300 -0.237 0.000 1.080 422 R CA 1.054 56.864 56.100 -0.483 0.000 0.995 422 R CB -0.607 29.366 30.300 -0.545 0.000 0.875 422 R HN 0.313 nan 8.270 nan 0.000 0.462 423 D N -0.264 119.987 120.400 -0.247 0.000 2.263 423 D HA -0.158 4.481 4.640 -0.002 0.000 0.208 423 D C 1.078 177.291 176.300 -0.145 0.000 0.971 423 D CA 1.096 54.965 54.000 -0.218 0.000 0.867 423 D CB -0.092 40.544 40.800 -0.273 0.000 0.929 423 D HN 0.246 nan 8.370 nan 0.000 0.492 424 Y N 0.699 121.000 120.300 0.002 0.000 2.497 424 Y HA -0.089 4.461 4.550 -0.001 0.000 0.292 424 Y C 2.213 178.234 175.900 0.201 0.000 1.137 424 Y CA 0.584 58.787 58.100 0.171 0.000 1.285 424 Y CB -0.166 38.459 38.460 0.275 0.000 0.991 424 Y HN -0.078 nan 8.280 nan 0.000 0.556 425 E N 1.036 121.344 120.200 0.180 0.000 2.097 425 E HA -0.195 4.154 4.350 -0.002 0.000 0.196 425 E C 1.231 177.915 176.600 0.141 0.000 1.000 425 E CA 1.671 58.135 56.400 0.106 0.000 0.804 425 E CB -0.028 29.657 29.700 -0.026 0.000 0.740 425 E HN 0.171 nan 8.360 nan 0.000 0.454 426 K N -0.319 120.139 120.400 0.096 0.000 2.399 426 K HA 0.115 4.434 4.320 -0.002 0.000 0.204 426 K C -0.327 176.365 176.600 0.154 0.000 1.023 426 K CA 0.286 56.626 56.287 0.088 0.000 1.127 426 K CB 0.721 33.212 32.500 -0.015 0.000 0.856 426 K HN 0.017 nan 8.250 nan 0.000 0.514 427 D N 0.823 121.361 120.400 0.230 0.000 3.118 427 D HA 0.170 4.809 4.640 -0.002 0.000 0.259 427 D C -1.137 175.395 176.300 0.387 0.000 1.292 427 D CA -0.188 53.980 54.000 0.279 0.000 0.784 427 D CB 0.436 41.357 40.800 0.202 0.000 1.413 427 D HN 0.128 nan 8.370 nan 0.000 0.583 428 A N 2.230 125.259 122.820 0.349 0.000 2.351 428 A HA 0.698 5.017 4.320 -0.002 0.000 0.257 428 A C -2.280 175.393 177.584 0.147 0.000 1.087 428 A CA -0.876 51.350 52.037 0.316 0.000 0.798 428 A CB 0.341 19.388 19.000 0.079 0.000 1.033 428 A HN 0.347 nan 8.150 nan 0.000 0.488 429 P HA 0.445 nan 4.420 nan 0.000 0.281 429 P C -0.335 176.898 177.300 -0.113 0.000 1.281 429 P CA -0.437 62.665 63.100 0.004 0.000 0.811 429 P CB 0.577 32.270 31.700 -0.012 0.000 1.154 430 I N -2.296 118.237 120.570 -0.061 0.000 2.713 430 I HA 0.426 4.595 4.170 -0.002 0.000 0.300 430 I C 0.744 176.826 176.117 -0.059 0.000 1.009 430 I CA -0.667 60.589 61.300 -0.074 0.000 1.305 430 I CB 0.623 38.605 38.000 -0.029 0.000 1.430 430 I HN 0.291 nan 8.210 nan 0.000 0.546 431 T N 0.973 115.503 114.554 -0.041 0.000 2.770 431 T HA 0.234 4.583 4.350 -0.002 0.000 0.281 431 T C 1.164 175.898 174.700 0.058 0.000 0.981 431 T CA -0.666 61.459 62.100 0.042 0.000 0.955 431 T CB 1.403 70.331 68.868 0.099 0.000 1.060 431 T HN 0.457 nan 8.240 nan 0.000 0.531 432 V N -0.084 119.888 119.914 0.096 0.000 2.343 432 V HA -0.083 4.036 4.120 -0.002 0.000 0.247 432 V C 2.293 178.345 176.094 -0.071 0.000 1.051 432 V CA 1.767 64.076 62.300 0.016 0.000 1.036 432 V CB -1.104 30.722 31.823 0.004 0.000 0.654 432 V HN 0.810 nan 8.190 nan 0.000 0.451 433 F N 1.087 121.031 119.950 -0.010 0.000 2.259 433 F HA 0.039 4.565 4.527 -0.002 0.000 0.298 433 F C 2.372 178.154 175.800 -0.030 0.000 1.088 433 F CA 1.282 59.261 58.000 -0.036 0.000 1.358 433 F CB -1.124 37.842 39.000 -0.056 0.000 1.040 433 F HN 0.193 nan 8.300 nan 0.000 0.505 434 G N -0.727 108.128 108.800 0.092 0.000 2.446 434 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.217 434 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.217 434 G C 1.762 176.675 174.900 0.022 0.000 1.168 434 G CA 1.316 46.419 45.100 0.005 0.000 0.771 434 G HN 0.421 nan 8.290 nan 0.000 0.551 435 C N -0.238 119.068 119.300 0.009 0.000 2.432 435 C HA -0.022 4.437 4.460 -0.002 0.000 0.277 435 C C 2.750 177.729 174.990 -0.018 0.000 1.249 435 C CA 1.283 60.304 59.018 0.006 0.000 1.725 435 C CB -0.698 27.043 27.740 0.003 0.000 2.028 435 C HN 0.507 nan 8.230 nan 0.000 0.477 436 M N 1.042 120.600 119.600 -0.070 0.000 2.117 436 M HA -0.175 4.304 4.480 -0.002 0.000 0.262 436 M C 2.167 178.457 176.300 -0.017 0.000 1.065 436 M CA 1.672 56.917 55.300 -0.091 0.000 1.114 436 M CB -0.894 31.572 32.600 -0.223 0.000 1.361 436 M HN 0.416 nan 8.290 nan 0.000 0.408 437 Q N -0.542 119.284 119.800 0.042 0.000 2.096 437 Q HA -0.163 4.176 4.340 -0.002 0.000 0.204 437 Q C 2.120 178.158 176.000 0.063 0.000 0.982 437 Q CA 2.020 57.878 55.803 0.092 0.000 0.850 437 Q CB -0.577 28.258 28.738 0.162 0.000 0.901 437 Q HN 0.693 nan 8.270 nan 0.000 0.422 438 A N 1.162 124.014 122.820 0.054 0.000 1.898 438 A HA -0.199 4.120 4.320 -0.002 0.000 0.216 438 A C 2.061 179.655 177.584 0.016 0.000 1.181 438 A CA 1.461 53.529 52.037 0.050 0.000 0.620 438 A CB -0.500 18.534 19.000 0.057 0.000 0.819 438 A HN 0.242 nan 8.150 nan 0.000 0.442 439 R N -0.308 120.189 120.500 -0.004 0.000 2.092 439 R HA -0.033 4.306 4.340 -0.002 0.000 0.231 439 R C 1.934 178.215 176.300 -0.032 0.000 1.119 439 R CA 1.347 57.430 56.100 -0.027 0.000 0.970 439 R CB -0.362 29.915 30.300 -0.039 0.000 0.864 439 R HN 0.532 nan 8.270 nan 0.000 0.440 440 L N 0.197 121.405 121.223 -0.025 0.000 2.083 440 L HA -0.154 4.185 4.340 -0.002 0.000 0.209 440 L C 2.451 179.288 176.870 -0.055 0.000 1.083 440 L CA 0.878 55.699 54.840 -0.033 0.000 0.752 440 L CB -0.351 41.700 42.059 -0.013 0.000 0.899 440 L HN 0.080 nan 8.230 nan 0.000 0.433 441 V N 0.293 120.178 119.914 -0.049 0.000 2.287 441 V HA -0.237 3.882 4.120 -0.002 0.000 0.248 441 V C 2.630 178.655 176.094 -0.116 0.000 1.053 441 V CA 2.099 64.336 62.300 -0.105 0.000 1.027 441 V CB -1.200 30.596 31.823 -0.044 0.000 0.646 441 V HN 0.579 nan 8.190 nan 0.000 0.447 442 G N -0.689 108.076 108.800 -0.057 0.000 2.418 442 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.217 442 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.217 442 G C 1.452 176.313 174.900 -0.065 0.000 1.158 442 G CA 0.873 45.943 45.100 -0.050 0.000 0.771 442 G HN 0.581 nan 8.290 nan 0.000 0.545 443 E N 0.520 120.682 120.200 -0.064 0.000 2.110 443 E HA -0.026 4.323 4.350 -0.002 0.000 0.193 443 E C 2.899 179.453 176.600 -0.076 0.000 0.988 443 E CA 0.718 57.081 56.400 -0.061 0.000 0.804 443 E CB -0.152 29.517 29.700 -0.052 0.000 0.745 443 E HN 0.429 nan 8.360 nan 0.000 0.458 444 A N 1.147 123.904 122.820 -0.105 0.000 1.930 444 A HA -0.111 4.208 4.320 -0.002 0.000 0.217 444 A C 2.181 179.674 177.584 -0.152 0.000 1.175 444 A CA 0.806 52.764 52.037 -0.130 0.000 0.627 444 A CB -0.516 18.382 19.000 -0.170 0.000 0.815 444 A HN 0.107 nan 8.150 nan 0.000 0.443 445 L N -0.952 120.165 121.223 -0.177 0.000 2.017 445 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 445 L C 2.580 179.398 176.870 -0.087 0.000 1.073 445 L CA 1.407 56.148 54.840 -0.165 0.000 0.745 445 L CB -0.536 41.431 42.059 -0.153 0.000 0.894 445 L HN 0.517 nan 8.230 nan 0.000 0.432 446 L N -0.092 121.092 121.223 -0.064 0.000 2.046 446 L HA -0.221 4.118 4.340 -0.002 0.000 0.208 446 L C 2.330 179.177 176.870 -0.038 0.000 1.077 446 L CA 1.811 56.628 54.840 -0.039 0.000 0.747 446 L CB -0.417 41.621 42.059 -0.034 0.000 0.896 446 L HN 0.194 nan 8.230 nan 0.000 0.432 447 E N -0.624 119.546 120.200 -0.050 0.000 2.204 447 E HA -0.156 4.193 4.350 -0.002 0.000 0.194 447 E C 1.971 178.547 176.600 -0.041 0.000 0.989 447 E CA 1.177 57.551 56.400 -0.043 0.000 0.824 447 E CB -0.142 29.529 29.700 -0.049 0.000 0.756 447 E HN 0.721 nan 8.360 nan 0.000 0.477 448 S N 0.584 116.251 115.700 -0.054 0.000 2.603 448 S HA -0.036 4.433 4.470 -0.002 0.000 0.220 448 S C 0.763 175.351 174.600 -0.019 0.000 0.967 448 S CA 0.234 58.407 58.200 -0.045 0.000 0.920 448 S CB -0.008 63.148 63.200 -0.073 0.000 0.773 448 S HN 0.238 nan 8.310 nan 0.000 0.529 449 N N 0.971 119.663 118.700 -0.014 0.000 2.740 449 N HA -0.150 4.589 4.740 -0.002 0.000 0.248 449 N C -1.166 174.359 175.510 0.025 0.000 1.062 449 N CA 1.081 54.134 53.050 0.004 0.000 0.704 449 N CB -2.019 36.473 38.487 0.008 0.000 0.968 449 N HN 0.499 nan 8.380 nan 0.000 0.547 450 T N 0.539 115.104 114.554 0.019 0.000 2.762 450 T HA 0.374 4.723 4.350 -0.002 0.000 0.303 450 T C 0.273 175.023 174.700 0.085 0.000 0.977 450 T CA -0.469 61.668 62.100 0.062 0.000 0.961 450 T CB 0.990 69.860 68.868 0.003 0.000 0.944 450 T HN 0.062 nan 8.240 nan 0.000 0.481 451 V N 5.849 125.831 119.914 0.112 0.000 2.455 451 V HA 0.244 4.363 4.120 -0.002 0.000 0.273 451 V C 0.307 176.494 176.094 0.155 0.000 1.045 451 V CA -0.722 61.641 62.300 0.105 0.000 0.976 451 V CB 0.573 32.443 31.823 0.078 0.000 0.993 451 V HN 0.682 nan 8.190 nan 0.000 0.475 452 I N 4.597 125.250 120.570 0.139 0.000 2.312 452 I HA 0.279 4.448 4.170 -0.002 0.000 0.291 452 I C 1.025 177.187 176.117 0.075 0.000 1.031 452 I CA 0.029 61.428 61.300 0.166 0.000 1.293 452 I CB 1.160 39.261 38.000 0.168 0.000 1.403 452 I HN 0.638 nan 8.210 nan 0.000 0.484 453 D N 4.607 125.033 120.400 0.044 0.000 2.277 453 D HA 0.052 4.691 4.640 -0.002 0.000 0.209 453 D C 0.301 176.296 176.300 -0.507 0.000 0.970 453 D CA 1.119 55.009 54.000 -0.183 0.000 0.874 453 D CB 0.619 41.339 40.800 -0.134 0.000 0.982 453 D HN 0.508 nan 8.370 nan 0.000 0.504 454 H N -0.741 118.383 119.070 0.091 0.000 2.894 454 H HA 0.418 4.973 4.556 -0.002 0.000 0.367 454 H C -1.117 174.258 175.328 0.079 0.000 1.144 454 H CA -0.612 55.465 56.048 0.048 0.000 1.180 454 H CB 2.714 32.562 29.762 0.144 0.000 1.758 454 H HN -0.212 nan 8.280 nan 0.000 0.541 455 V N 3.925 123.867 119.914 0.046 0.000 2.577 455 V HA 0.484 4.603 4.120 -0.002 0.000 0.303 455 V C -1.740 174.271 176.094 -0.138 0.000 1.042 455 V CA -0.407 61.924 62.300 0.052 0.000 0.872 455 V CB 1.369 33.207 31.823 0.026 0.000 0.998 455 V HN 0.644 nan 8.190 nan 0.000 0.423 456 Y N 5.130 125.414 120.300 -0.028 0.000 2.485 456 Y HA 0.792 5.341 4.550 -0.002 0.000 0.345 456 Y C 0.337 176.215 175.900 -0.035 0.000 0.998 456 Y CA -0.468 57.585 58.100 -0.079 0.000 1.059 456 Y CB 2.088 40.507 38.460 -0.068 0.000 1.234 456 Y HN 0.984 nan 8.280 nan 0.000 0.461 457 C N -0.573 118.786 119.300 0.099 0.000 3.090 457 C HA 0.776 5.235 4.460 -0.002 0.000 0.305 457 C C 0.083 175.113 174.990 0.067 0.000 1.292 457 C CA -1.145 57.916 59.018 0.072 0.000 1.482 457 C CB 1.044 28.806 27.740 0.036 0.000 1.897 457 C HN 0.927 nan 8.230 nan 0.000 0.469 458 S N 2.151 117.892 115.700 0.069 0.000 2.566 458 S HA 0.281 4.749 4.470 -0.002 0.000 0.280 458 S C -0.737 173.834 174.600 -0.047 0.000 1.343 458 S CA -0.044 58.209 58.200 0.088 0.000 1.036 458 S CB 0.567 63.891 63.200 0.208 0.000 0.866 458 S HN 0.793 nan 8.310 nan 0.000 0.526 459 P HA 0.017 nan 4.420 nan 0.000 0.230 459 P C 0.093 177.101 177.300 -0.485 0.000 1.158 459 P CA 0.237 63.017 63.100 -0.533 0.000 0.769 459 P CB -0.217 30.759 31.700 -1.207 0.000 0.807 460 S N 0.719 116.286 115.700 -0.221 0.000 2.552 460 S HA -0.011 4.458 4.470 -0.002 0.000 0.289 460 S C 1.403 176.074 174.600 0.120 0.000 1.304 460 S CA -0.427 57.864 58.200 0.152 0.000 1.063 460 S CB 0.192 63.647 63.200 0.425 0.000 0.848 460 S HN -0.013 nan 8.310 nan 0.000 0.499 461 L N 5.151 126.490 121.223 0.193 0.000 2.079 461 L HA -0.174 4.165 4.340 -0.002 0.000 0.210 461 L C 2.521 179.448 176.870 0.095 0.000 1.081 461 L CA 1.741 56.668 54.840 0.146 0.000 0.752 461 L CB -0.497 41.683 42.059 0.202 0.000 0.896 461 L HN 0.794 nan 8.230 nan 0.000 0.433 462 R N -1.582 118.954 120.500 0.060 0.000 2.120 462 R HA -0.149 4.190 4.340 -0.002 0.000 0.234 462 R C 2.098 178.405 176.300 0.012 0.000 1.123 462 R CA 1.738 57.820 56.100 -0.029 0.000 0.975 462 R CB -1.669 28.488 30.300 -0.238 0.000 0.866 462 R HN 0.427 nan 8.270 nan 0.000 0.446 463 C N 0.659 119.966 119.300 0.013 0.000 2.486 463 C HA 0.099 4.558 4.460 -0.002 0.000 0.279 463 C C 2.810 177.833 174.990 0.054 0.000 1.302 463 C CA -0.000 59.040 59.018 0.037 0.000 1.720 463 C CB -0.348 27.372 27.740 -0.033 0.000 2.030 463 C HN 0.335 nan 8.230 nan 0.000 0.490 464 V N 1.015 120.956 119.914 0.045 0.000 2.295 464 V HA -0.284 3.835 4.120 -0.002 0.000 0.246 464 V C 2.492 178.636 176.094 0.083 0.000 1.049 464 V CA 1.962 64.292 62.300 0.051 0.000 1.024 464 V CB -0.935 30.908 31.823 0.035 0.000 0.648 464 V HN 0.605 nan 8.190 nan 0.000 0.447 465 Q N -0.371 119.479 119.800 0.083 0.000 2.084 465 Q HA -0.175 4.164 4.340 -0.002 0.000 0.202 465 Q C 2.384 178.458 176.000 0.124 0.000 0.978 465 Q CA 2.052 57.917 55.803 0.104 0.000 0.844 465 Q CB -0.395 28.391 28.738 0.079 0.000 0.898 465 Q HN 0.643 nan 8.270 nan 0.000 0.426 466 T N 0.896 115.513 114.554 0.104 0.000 2.708 466 T HA -0.176 4.173 4.350 -0.002 0.000 0.266 466 T C 1.914 176.675 174.700 0.102 0.000 1.037 466 T CA 1.290 63.454 62.100 0.106 0.000 1.146 466 T CB -0.311 68.634 68.868 0.128 0.000 0.865 466 T HN 0.405 nan 8.240 nan 0.000 0.435 467 A N 0.956 123.837 122.820 0.102 0.000 1.933 467 A HA -0.165 4.153 4.320 -0.002 0.000 0.218 467 A C 2.024 179.660 177.584 0.088 0.000 1.175 467 A CA 2.218 54.309 52.037 0.090 0.000 0.628 467 A CB -0.906 18.139 19.000 0.075 0.000 0.814 467 A HN 0.695 nan 8.150 nan 0.000 0.444 468 H N 0.156 119.242 119.070 0.026 0.000 2.389 468 H HA -0.019 4.536 4.556 -0.001 0.000 0.299 468 H C 1.961 177.302 175.328 0.021 0.000 1.081 468 H CA 1.857 57.917 56.048 0.019 0.000 1.345 468 H CB -0.100 29.673 29.762 0.018 0.000 1.393 468 H HN 0.430 nan 8.280 nan 0.000 0.520 469 N N 0.077 118.781 118.700 0.008 0.000 2.270 469 N HA -0.096 4.642 4.740 -0.002 0.000 0.181 469 N C 1.930 177.406 175.510 -0.057 0.000 1.016 469 N CA 1.231 54.255 53.050 -0.043 0.000 0.870 469 N CB 0.125 38.634 38.487 0.037 0.000 0.979 469 N HN 0.435 nan 8.380 nan 0.000 0.431 470 I N 1.328 121.889 120.570 -0.014 0.000 2.226 470 I HA -0.233 3.936 4.170 -0.002 0.000 0.245 470 I C 2.230 178.324 176.117 -0.038 0.000 1.100 470 I CA 0.786 62.085 61.300 -0.002 0.000 1.374 470 I CB -0.171 37.861 38.000 0.054 0.000 1.057 470 I HN 0.073 nan 8.210 nan 0.000 0.413 471 L N 0.483 121.663 121.223 -0.072 0.000 2.042 471 L HA -0.248 4.091 4.340 -0.002 0.000 0.210 471 L C 2.598 179.396 176.870 -0.119 0.000 1.076 471 L CA 1.638 56.423 54.840 -0.090 0.000 0.749 471 L CB -0.665 41.324 42.059 -0.117 0.000 0.893 471 L HN 0.233 nan 8.230 nan 0.000 0.432 472 K N -0.006 120.275 120.400 -0.199 0.000 2.032 472 K HA -0.164 4.155 4.320 -0.002 0.000 0.209 472 K C 2.105 178.653 176.600 -0.086 0.000 1.048 472 K CA 1.497 57.689 56.287 -0.159 0.000 0.927 472 K CB -0.563 31.824 32.500 -0.188 0.000 0.712 472 K HN 0.413 nan 8.250 nan 0.000 0.441 473 G N 1.260 110.016 108.800 -0.072 0.000 2.422 473 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.218 473 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.218 473 G C 1.346 176.219 174.900 -0.045 0.000 1.146 473 G CA 0.361 45.430 45.100 -0.052 0.000 0.769 473 G HN 0.113 nan 8.290 nan 0.000 0.547 474 L N 0.128 121.327 121.223 -0.039 0.000 2.465 474 L HA 0.162 4.501 4.340 -0.002 0.000 0.224 474 L C 1.367 178.227 176.870 -0.017 0.000 1.145 474 L CA 0.899 55.725 54.840 -0.023 0.000 0.834 474 L CB -0.409 41.645 42.059 -0.007 0.000 0.944 474 L HN 0.472 nan 8.230 nan 0.000 0.451 475 Q N -0.727 119.057 119.800 -0.028 0.000 2.468 475 Q HA -0.259 4.080 4.340 -0.002 0.000 0.289 475 Q C 0.191 176.193 176.000 0.002 0.000 1.299 475 Q CA 0.530 56.321 55.803 -0.020 0.000 0.838 475 Q CB -1.173 27.554 28.738 -0.018 0.000 1.195 475 Q HN 0.512 nan 8.270 nan 0.000 0.456 476 Q N -0.368 119.435 119.800 0.005 0.000 2.139 476 Q HA 0.008 4.347 4.340 -0.002 0.000 0.219 476 Q C 0.923 176.937 176.000 0.025 0.000 0.805 476 Q CA 0.494 56.328 55.803 0.051 0.000 1.024 476 Q CB 0.625 29.405 28.738 0.069 0.000 1.163 476 Q HN 0.576 nan 8.270 nan 0.000 0.485 477 D N -0.136 120.249 120.400 -0.024 0.000 2.264 477 D HA -0.130 4.509 4.640 -0.002 0.000 0.208 477 D C 0.727 177.046 176.300 0.032 0.000 0.966 477 D CA 0.708 54.682 54.000 -0.044 0.000 0.864 477 D CB 0.092 40.798 40.800 -0.157 0.000 0.933 477 D HN 0.043 nan 8.370 nan 0.000 0.499 478 N N -0.446 118.284 118.700 0.049 0.000 2.412 478 N HA -0.070 4.669 4.740 -0.002 0.000 0.184 478 N C 1.370 176.945 175.510 0.109 0.000 1.101 478 N CA 0.399 53.491 53.050 0.069 0.000 0.881 478 N CB 0.013 38.533 38.487 0.056 0.000 0.969 478 N HN 0.575 nan 8.380 nan 0.000 0.459 479 H N -0.369 118.699 119.070 -0.004 0.000 2.326 479 H HA 0.284 4.839 4.556 -0.002 0.000 0.272 479 H C 0.076 175.396 175.328 -0.013 0.000 0.949 479 H CA -0.163 55.880 56.048 -0.008 0.000 1.175 479 H CB 0.461 30.215 29.762 -0.014 0.000 1.462 479 H HN -0.083 nan 8.280 nan 0.000 0.514 480 L N 3.161 124.227 121.223 -0.262 0.000 2.397 480 L HA 0.183 4.522 4.340 -0.002 0.000 0.271 480 L C -0.279 176.497 176.870 -0.155 0.000 1.148 480 L CA -0.157 54.505 54.840 -0.297 0.000 0.825 480 L CB 0.839 42.797 42.059 -0.169 0.000 1.117 480 L HN 0.151 nan 8.230 nan 0.000 0.456 481 K N 4.809 125.111 120.400 -0.163 0.000 2.450 481 K HA 0.470 4.789 4.320 -0.002 0.000 0.257 481 K C -0.621 175.889 176.600 -0.150 0.000 0.953 481 K CA -0.534 55.686 56.287 -0.111 0.000 0.844 481 K CB 1.943 34.387 32.500 -0.093 0.000 1.103 481 K HN 0.434 nan 8.250 nan 0.000 0.429 482 I N 3.320 123.817 120.570 -0.121 0.000 2.533 482 I HA 0.065 4.234 4.170 -0.002 0.000 0.284 482 I C 0.610 176.556 176.117 -0.284 0.000 1.109 482 I CA 0.008 61.204 61.300 -0.173 0.000 1.412 482 I CB 0.246 38.202 38.000 -0.075 0.000 1.396 482 I HN 0.162 nan 8.210 nan 0.000 0.543 483 R N 5.555 125.728 120.500 -0.546 0.000 2.220 483 R HA 0.342 4.681 4.340 -0.002 0.000 0.340 483 R C -0.892 175.071 176.300 -0.561 0.000 1.076 483 R CA -0.537 55.001 56.100 -0.937 0.000 0.920 483 R CB 0.651 29.830 30.300 -1.869 0.000 1.062 483 R HN 0.396 nan 8.270 nan 0.000 0.469 484 V N 3.176 122.950 119.914 -0.233 0.000 2.470 484 V HA 0.048 4.167 4.120 -0.002 0.000 0.276 484 V C 0.302 176.480 176.094 0.140 0.000 1.040 484 V CA 0.064 62.349 62.300 -0.025 0.000 1.008 484 V CB 0.902 32.729 31.823 0.007 0.000 0.990 484 V HN 0.633 nan 8.190 nan 0.000 0.477 485 E N 7.745 128.030 120.200 0.142 0.000 2.331 485 E HA 0.424 4.773 4.350 -0.002 0.000 0.243 485 E C -2.208 174.466 176.600 0.123 0.000 0.925 485 E CA -2.243 54.307 56.400 0.249 0.000 0.760 485 E CB 1.985 31.895 29.700 0.350 0.000 1.254 485 E HN 0.271 nan 8.360 nan 0.000 0.419 486 P HA -0.082 nan 4.420 nan 0.000 0.220 486 P C 1.062 178.436 177.300 0.124 0.000 1.144 486 P CA 1.312 64.399 63.100 -0.022 0.000 0.800 486 P CB 0.358 32.059 31.700 0.002 0.000 0.772 487 G N -0.896 107.997 108.800 0.154 0.000 2.559 487 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.216 487 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.216 487 G C 1.150 176.156 174.900 0.177 0.000 1.126 487 G CA 0.214 45.412 45.100 0.163 0.000 0.778 487 G HN 0.282 nan 8.290 nan 0.000 0.543 488 L N -0.384 120.957 121.223 0.195 0.000 2.592 488 L HA 0.356 4.695 4.340 -0.002 0.000 0.227 488 L C 0.757 177.849 176.870 0.370 0.000 1.127 488 L CA -0.764 54.212 54.840 0.227 0.000 0.884 488 L CB -0.053 42.112 42.059 0.177 0.000 1.065 488 L HN 0.132 nan 8.230 nan 0.000 0.457 489 F N 2.807 122.879 119.950 0.202 0.000 2.506 489 F HA 0.066 4.593 4.527 -0.000 0.000 0.351 489 F C 1.310 177.264 175.800 0.256 0.000 1.136 489 F CA -1.103 57.037 58.000 0.233 0.000 1.298 489 F CB 0.456 39.508 39.000 0.087 0.000 1.145 489 F HN 0.161 nan 8.300 nan 0.000 0.593 490 E N 4.389 123.945 120.200 -1.074 0.000 2.435 490 E HA -0.091 4.258 4.350 -0.002 0.000 0.254 490 E C -0.741 175.416 176.600 -0.739 0.000 1.289 490 E CA -0.742 55.210 56.400 -0.748 0.000 0.983 490 E CB 0.092 29.352 29.700 -0.733 0.000 1.010 490 E HN 0.688 nan 8.360 nan 0.000 0.509 491 W N 2.335 122.909 121.300 -1.209 0.000 2.385 491 W HA -0.022 4.636 4.660 -0.002 0.000 0.336 491 W C 1.161 177.315 176.519 -0.608 0.000 1.351 491 W CA 0.347 56.947 57.345 -1.243 0.000 1.295 491 W CB 0.340 28.764 29.460 -1.728 0.000 1.239 491 W HN 0.691 nan 8.180 nan 0.000 0.565 492 T N 1.831 116.259 114.554 -0.209 0.000 3.085 492 T HA -0.065 4.284 4.350 -0.002 0.000 0.263 492 T C 1.419 175.953 174.700 -0.277 0.000 1.127 492 T CA 0.806 62.889 62.100 -0.028 0.000 1.103 492 T CB -0.045 68.931 68.868 0.179 0.000 0.921 492 T HN 0.557 nan 8.240 nan 0.000 0.510 493 K N -0.172 119.730 120.400 -0.830 0.000 2.504 493 K HA 0.015 4.334 4.320 -0.002 0.000 0.195 493 K C 0.704 176.972 176.600 -0.553 0.000 1.036 493 K CA 0.353 56.132 56.287 -0.847 0.000 0.984 493 K CB -0.013 31.637 32.500 -1.417 0.000 0.788 493 K HN 0.500 nan 8.250 nan 0.000 0.488 494 W N 1.069 122.129 121.300 -0.400 0.000 3.345 494 W HA 0.093 4.752 4.660 -0.002 0.000 0.282 494 W C -0.035 176.449 176.519 -0.060 0.000 1.302 494 W CA -0.314 56.915 57.345 -0.194 0.000 1.724 494 W CB -0.274 29.100 29.460 -0.144 0.000 1.104 494 W HN -0.330 nan 8.180 nan 0.000 0.694 495 V N 0.721 120.714 119.914 0.132 0.000 2.435 495 V HA 0.449 4.568 4.120 -0.002 0.000 0.290 495 V C 0.988 177.106 176.094 0.041 0.000 1.030 495 V CA -0.252 62.121 62.300 0.122 0.000 0.881 495 V CB 1.243 33.151 31.823 0.141 0.000 0.983 495 V HN -0.040 nan 8.190 nan 0.000 0.445 496 A N 3.662 126.504 122.820 0.037 0.000 1.970 496 A HA 0.313 4.632 4.320 -0.002 0.000 0.216 496 A C 1.513 179.092 177.584 -0.008 0.000 1.170 496 A CA 0.994 53.039 52.037 0.013 0.000 0.645 496 A CB -0.494 18.518 19.000 0.021 0.000 0.816 496 A HN 0.962 nan 8.150 nan 0.000 0.447 497 G N -0.811 107.977 108.800 -0.020 0.000 2.570 497 G HA2 0.294 4.253 3.960 -0.002 0.000 0.276 497 G HA3 0.294 4.253 3.960 -0.002 0.000 0.276 497 G C 0.927 175.804 174.900 -0.038 0.000 1.346 497 G CA 0.499 45.578 45.100 -0.036 0.000 1.034 497 G HN 0.704 nan 8.290 nan 0.000 0.512 498 S N -2.384 113.289 115.700 -0.044 0.000 2.577 498 S HA 0.294 4.763 4.470 -0.002 0.000 0.219 498 S C 0.656 175.223 174.600 -0.056 0.000 0.962 498 S CA 0.439 58.614 58.200 -0.042 0.000 0.921 498 S CB 0.152 63.330 63.200 -0.036 0.000 0.789 498 S HN 0.701 nan 8.310 nan 0.000 0.497 499 T N 1.241 115.750 114.554 -0.076 0.000 2.909 499 T HA 0.605 4.954 4.350 -0.002 0.000 0.299 499 T C -0.580 174.023 174.700 -0.162 0.000 1.073 499 T CA -0.866 61.166 62.100 -0.113 0.000 0.999 499 T CB 0.868 69.663 68.868 -0.122 0.000 1.098 499 T HN 0.268 nan 8.240 nan 0.000 0.477 500 L N 3.957 125.036 121.223 -0.240 0.000 2.472 500 L HA 0.381 4.720 4.340 -0.002 0.000 0.260 500 L C -1.801 174.726 176.870 -0.572 0.000 1.209 500 L CA -1.911 52.677 54.840 -0.420 0.000 0.817 500 L CB 0.072 41.781 42.059 -0.584 0.000 1.106 500 L HN 0.531 nan 8.230 nan 0.000 0.479 501 P HA 0.020 nan 4.420 nan 0.000 0.269 501 P C -0.873 175.890 177.300 -0.895 0.000 1.215 501 P CA -0.278 62.397 63.100 -0.708 0.000 0.780 501 P CB 0.524 31.837 31.700 -0.645 0.000 0.898 502 A N 3.597 126.120 122.820 -0.494 0.000 3.026 502 A HA 0.115 4.434 4.320 -0.002 0.000 0.272 502 A C -0.036 177.415 177.584 -0.222 0.000 1.782 502 A CA -0.572 51.258 52.037 -0.345 0.000 1.451 502 A CB -1.092 17.774 19.000 -0.223 0.000 1.081 502 A HN 0.393 nan 8.150 nan 0.000 0.611 503 W N 0.968 122.208 121.300 -0.099 0.000 2.293 503 W HA 0.079 4.738 4.660 -0.003 0.000 0.342 503 W C 0.343 176.822 176.519 -0.067 0.000 1.274 503 W CA -0.503 56.795 57.345 -0.078 0.000 1.290 503 W CB -0.065 29.350 29.460 -0.075 0.000 1.176 503 W HN 0.382 nan 8.180 nan 0.000 0.570 504 I N 5.562 126.243 120.570 0.184 0.000 2.452 504 I HA 0.017 4.186 4.170 -0.002 0.000 0.287 504 I C -1.627 174.547 176.117 0.095 0.000 1.079 504 I CA -1.685 59.662 61.300 0.079 0.000 1.387 504 I CB -0.017 38.005 38.000 0.037 0.000 1.404 504 I HN -0.104 nan 8.210 nan 0.000 0.522 505 P HA 0.094 nan 4.420 nan 0.000 0.269 505 P C -2.033 175.294 177.300 0.045 0.000 1.215 505 P CA -1.100 62.039 63.100 0.065 0.000 0.780 505 P CB 0.033 31.760 31.700 0.046 0.000 0.898 506 P HA -0.268 nan 4.420 nan 0.000 0.216 506 P C 1.532 178.845 177.300 0.022 0.000 1.154 506 P CA 2.134 65.253 63.100 0.032 0.000 0.865 506 P CB -0.376 31.351 31.700 0.044 0.000 0.789 507 S N -0.422 115.291 115.700 0.021 0.000 2.370 507 S HA -0.215 4.254 4.470 -0.002 0.000 0.226 507 S C 1.851 176.458 174.600 0.011 0.000 1.033 507 S CA 1.355 59.564 58.200 0.014 0.000 1.011 507 S CB -1.258 61.950 63.200 0.013 0.000 0.852 507 S HN 0.279 nan 8.310 nan 0.000 0.457 508 E N 1.178 121.385 120.200 0.012 0.000 2.208 508 E HA 0.092 4.441 4.350 -0.002 0.000 0.193 508 E C 2.026 178.630 176.600 0.007 0.000 0.988 508 E CA 0.754 57.160 56.400 0.009 0.000 0.828 508 E CB -0.326 29.379 29.700 0.008 0.000 0.763 508 E HN 0.497 nan 8.360 nan 0.000 0.478 509 L N 0.658 121.886 121.223 0.008 0.000 2.056 509 L HA -0.139 4.200 4.340 -0.002 0.000 0.207 509 L C 2.606 179.463 176.870 -0.021 0.000 1.078 509 L CA 1.020 55.859 54.840 -0.002 0.000 0.749 509 L CB -0.454 41.607 42.059 0.003 0.000 0.901 509 L HN 0.129 nan 8.230 nan 0.000 0.433 510 A N 0.192 123.004 122.820 -0.013 0.000 1.908 510 A HA -0.218 4.100 4.320 -0.002 0.000 0.218 510 A C 2.497 180.072 177.584 -0.015 0.000 1.181 510 A CA 1.873 53.900 52.037 -0.016 0.000 0.627 510 A CB -0.796 18.203 19.000 -0.003 0.000 0.818 510 A HN 0.407 nan 8.150 nan 0.000 0.445 511 A N -0.562 122.254 122.820 -0.006 0.000 2.070 511 A HA 0.261 4.580 4.320 -0.002 0.000 0.220 511 A C 2.111 179.692 177.584 -0.004 0.000 1.159 511 A CA 1.612 53.648 52.037 -0.001 0.000 0.656 511 A CB -0.652 18.352 19.000 0.006 0.000 0.800 511 A HN 1.123 nan 8.150 nan 0.000 0.453 512 A N -0.925 121.887 122.820 -0.012 0.000 2.302 512 A HA 0.309 4.628 4.320 -0.002 0.000 0.219 512 A C 0.825 178.374 177.584 -0.058 0.000 1.243 512 A CA 0.543 52.571 52.037 -0.015 0.000 0.856 512 A CB -0.646 18.354 19.000 -0.001 0.000 0.893 512 A HN 0.714 nan 8.150 nan 0.000 0.491 513 N N -1.186 117.471 118.700 -0.072 0.000 2.783 513 N HA -0.135 4.604 4.740 -0.002 0.000 0.247 513 N C -0.950 174.358 175.510 -0.337 0.000 1.089 513 N CA 0.691 53.669 53.050 -0.121 0.000 0.690 513 N CB -1.999 36.445 38.487 -0.073 0.000 0.991 513 N HN 0.463 nan 8.380 nan 0.000 0.552 514 L N 0.231 121.285 121.223 -0.282 0.000 2.333 514 L HA 0.411 4.749 4.340 -0.002 0.000 0.280 514 L C 0.614 177.422 176.870 -0.103 0.000 1.004 514 L CA -0.882 53.723 54.840 -0.392 0.000 0.820 514 L CB 1.763 43.705 42.059 -0.196 0.000 1.247 514 L HN 0.041 nan 8.230 nan 0.000 0.416 515 S N 2.447 118.221 115.700 0.122 0.000 4.085 515 S HA 0.128 4.597 4.470 -0.002 0.000 0.189 515 S C 0.179 174.808 174.600 0.048 0.000 1.392 515 S CA -0.523 57.759 58.200 0.136 0.000 0.972 515 S CB -0.826 62.501 63.200 0.211 0.000 1.482 515 S HN 0.426 nan 8.310 nan 0.000 0.446 516 V N -0.935 118.984 119.914 0.008 0.000 2.644 516 V HA 0.492 4.611 4.120 -0.002 0.000 0.295 516 V C -0.036 176.043 176.094 -0.024 0.000 1.053 516 V CA -1.099 61.189 62.300 -0.020 0.000 0.987 516 V CB 1.376 33.189 31.823 -0.016 0.000 1.006 516 V HN 0.250 nan 8.190 nan 0.000 0.472 517 D N 3.322 123.693 120.400 -0.048 0.000 2.352 517 D HA 0.192 4.831 4.640 -0.002 0.000 0.245 517 D C 1.385 177.700 176.300 0.027 0.000 1.224 517 D CA 0.501 54.488 54.000 -0.023 0.000 0.879 517 D CB 1.559 42.326 40.800 -0.055 0.000 1.057 517 D HN 0.946 nan 8.370 nan 0.000 0.491 518 T N -0.057 114.513 114.554 0.026 0.000 3.085 518 T HA -0.056 4.293 4.350 -0.002 0.000 0.263 518 T C 1.510 176.234 174.700 0.041 0.000 1.127 518 T CA 0.683 62.803 62.100 0.034 0.000 1.103 518 T CB 0.005 68.885 68.868 0.020 0.000 0.921 518 T HN 0.248 nan 8.240 nan 0.000 0.510 519 T N 0.445 115.027 114.554 0.047 0.000 2.937 519 T HA 0.112 4.460 4.350 -0.002 0.000 0.260 519 T C 0.361 175.093 174.700 0.053 0.000 1.051 519 T CA -0.133 61.991 62.100 0.039 0.000 1.141 519 T CB -0.548 68.340 68.868 0.033 0.000 0.879 519 T HN 0.534 nan 8.240 nan 0.000 0.459 520 Y N 3.728 123.998 120.300 -0.050 0.000 2.996 520 Y HA -0.085 4.464 4.550 -0.002 0.000 0.347 520 Y C 0.376 176.235 175.900 -0.068 0.000 1.276 520 Y CA -0.128 57.931 58.100 -0.068 0.000 1.601 520 Y CB 0.021 38.427 38.460 -0.090 0.000 1.193 520 Y HN 0.005 nan 8.280 nan 0.000 0.582 521 R N 8.234 128.325 120.500 -0.681 0.000 2.229 521 R HA 0.309 4.648 4.340 -0.002 0.000 0.332 521 R C -2.313 173.354 176.300 -1.056 0.000 0.989 521 R CA -1.834 53.892 56.100 -0.623 0.000 0.842 521 R CB 0.656 30.740 30.300 -0.361 0.000 1.119 521 R HN 0.490 nan 8.270 nan 0.000 0.456 522 P HA -0.027 nan 4.420 nan 0.000 0.270 522 P C 0.119 177.186 177.300 -0.388 0.000 1.223 522 P CA -0.119 62.712 63.100 -0.447 0.000 0.785 522 P CB 0.687 32.337 31.700 -0.083 0.000 0.923 523 H N 0.527 119.579 119.070 -0.030 0.000 2.415 523 H HA 0.197 4.753 4.556 -0.001 0.000 0.297 523 H C 0.644 175.966 175.328 -0.010 0.000 1.048 523 H CA 1.152 57.185 56.048 -0.024 0.000 1.365 523 H CB 0.271 30.033 29.762 -0.000 0.000 1.421 523 H HN 0.265 nan 8.280 nan 0.000 0.533 524 I N 3.051 123.702 120.570 0.135 0.000 2.437 524 I HA 0.224 4.393 4.170 -0.002 0.000 0.279 524 I C -2.521 173.646 176.117 0.084 0.000 1.028 524 I CA -1.986 59.372 61.300 0.097 0.000 1.142 524 I CB 2.210 40.276 38.000 0.110 0.000 1.266 524 I HN -0.144 nan 8.210 nan 0.000 0.461 525 P HA 0.157 nan 4.420 nan 0.000 0.276 525 P C 1.158 178.518 177.300 0.101 0.000 1.261 525 P CA -0.389 62.745 63.100 0.058 0.000 0.800 525 P CB 1.173 32.888 31.700 0.026 0.000 1.066 526 V N 0.552 120.546 119.914 0.132 0.000 2.380 526 V HA -0.262 3.857 4.120 -0.002 0.000 0.251 526 V C 2.295 178.486 176.094 0.161 0.000 1.063 526 V CA 2.890 65.323 62.300 0.222 0.000 1.055 526 V CB -1.669 30.326 31.823 0.287 0.000 0.657 526 V HN 0.746 nan 8.190 nan 0.000 0.455 527 S N -0.815 114.944 115.700 0.099 0.000 2.507 527 S HA -0.110 4.359 4.470 -0.002 0.000 0.235 527 S C 1.610 176.248 174.600 0.065 0.000 0.988 527 S CA 0.791 59.030 58.200 0.064 0.000 0.944 527 S CB -0.265 62.959 63.200 0.040 0.000 0.762 527 S HN 0.557 nan 8.310 nan 0.000 0.526 528 K N 0.688 121.136 120.400 0.080 0.000 2.387 528 K HA 0.339 4.658 4.320 -0.002 0.000 0.198 528 K C -0.236 176.426 176.600 0.103 0.000 1.022 528 K CA -0.028 56.305 56.287 0.076 0.000 1.128 528 K CB 0.058 32.598 32.500 0.066 0.000 0.853 528 K HN 0.455 nan 8.250 nan 0.000 0.523 529 L N 1.638 122.943 121.223 0.136 0.000 2.265 529 L HA 0.252 4.591 4.340 -0.002 0.000 0.288 529 L C 0.172 177.123 176.870 0.134 0.000 1.058 529 L CA -0.675 54.270 54.840 0.176 0.000 0.809 529 L CB 1.294 43.516 42.059 0.271 0.000 1.179 529 L HN -0.052 nan 8.230 nan 0.000 0.429 530 A N 5.376 128.271 122.820 0.125 0.000 2.409 530 A HA 0.547 4.866 4.320 -0.002 0.000 0.262 530 A C -0.112 177.526 177.584 0.090 0.000 1.113 530 A CA -0.417 51.674 52.037 0.089 0.000 0.790 530 A CB -0.072 18.976 19.000 0.081 0.000 1.046 530 A HN 0.656 nan 8.150 nan 0.000 0.496 531 I N 1.937 122.537 120.570 0.050 0.000 2.441 531 I HA 0.304 4.473 4.170 -0.002 0.000 0.287 531 I C 1.132 177.253 176.117 0.006 0.000 1.049 531 I CA 0.276 61.593 61.300 0.028 0.000 1.381 531 I CB 1.101 39.096 38.000 -0.007 0.000 1.409 531 I HN 0.774 nan 8.210 nan 0.000 0.523 532 S N 2.991 118.675 115.700 -0.026 0.000 3.783 532 S HA -0.160 4.309 4.470 -0.002 0.000 0.360 532 S C 0.388 174.973 174.600 -0.025 0.000 1.006 532 S CA 0.829 58.981 58.200 -0.081 0.000 1.115 532 S CB -1.097 62.063 63.200 -0.068 0.000 0.893 532 S HN 0.891 nan 8.310 nan 0.000 0.475 533 E N 1.064 121.283 120.200 0.032 0.000 2.409 533 E HA 0.479 4.828 4.350 -0.002 0.000 0.257 533 E C 0.655 177.419 176.600 0.275 0.000 1.150 533 E CA -0.059 56.428 56.400 0.144 0.000 0.942 533 E CB 0.651 30.475 29.700 0.206 0.000 0.979 533 E HN 0.596 nan 8.360 nan 0.000 0.447 534 S N 0.847 116.712 115.700 0.274 0.000 2.624 534 S HA -0.035 4.434 4.470 -0.002 0.000 0.263 534 S C 0.774 175.605 174.600 0.385 0.000 1.287 534 S CA -0.424 57.978 58.200 0.338 0.000 0.990 534 S CB 0.511 63.811 63.200 0.166 0.000 0.950 534 S HN 0.682 nan 8.310 nan 0.000 0.561 535 Y N 1.832 122.157 120.300 0.041 0.000 2.089 535 Y HA -0.137 4.412 4.550 -0.002 0.000 0.282 535 Y C 2.183 177.864 175.900 -0.364 0.000 1.139 535 Y CA 2.657 60.413 58.100 -0.573 0.000 1.123 535 Y CB -0.865 37.212 38.460 -0.638 0.000 0.980 535 Y HN 0.861 nan 8.280 nan 0.000 0.493 536 D N -1.620 118.583 120.400 -0.328 0.000 2.178 536 D HA -0.159 4.480 4.640 -0.002 0.000 0.201 536 D C 1.833 177.947 176.300 -0.310 0.000 0.980 536 D CA 1.776 55.531 54.000 -0.407 0.000 0.842 536 D CB -1.234 39.456 40.800 -0.183 0.000 0.948 536 D HN 0.386 nan 8.370 nan 0.000 0.472 537 T N -0.251 114.208 114.554 -0.158 0.000 2.665 537 T HA -0.240 4.109 4.350 -0.002 0.000 0.268 537 T C 1.554 176.192 174.700 -0.104 0.000 1.035 537 T CA 1.621 63.674 62.100 -0.078 0.000 1.151 537 T CB -0.730 68.156 68.868 0.030 0.000 0.862 537 T HN 0.318 nan 8.240 nan 0.000 0.438 538 Y N 2.099 122.240 120.300 -0.265 0.000 2.089 538 Y HA -0.119 4.429 4.550 -0.002 0.000 0.282 538 Y C 2.129 177.815 175.900 -0.357 0.000 1.139 538 Y CA 0.891 58.825 58.100 -0.277 0.000 1.123 538 Y CB -0.594 37.638 38.460 -0.380 0.000 0.980 538 Y HN 0.058 nan 8.280 nan 0.000 0.493 539 I N 1.234 121.243 120.570 -0.936 0.000 2.185 539 I HA -0.384 3.785 4.170 -0.002 0.000 0.246 539 I C 1.858 177.659 176.117 -0.527 0.000 1.088 539 I CA 1.699 62.467 61.300 -0.887 0.000 1.347 539 I CB -1.474 35.998 38.000 -0.880 0.000 1.041 539 I HN 0.415 nan 8.210 nan 0.000 0.415 540 N N 1.523 119.997 118.700 -0.377 0.000 2.084 540 N HA -0.202 4.537 4.740 -0.002 0.000 0.190 540 N C 1.860 177.289 175.510 -0.135 0.000 1.030 540 N CA 1.512 54.451 53.050 -0.185 0.000 0.849 540 N CB -0.504 37.901 38.487 -0.136 0.000 1.012 540 N HN 0.571 nan 8.380 nan 0.000 0.423 541 R N 0.233 120.630 120.500 -0.172 0.000 2.237 541 R HA 0.186 4.525 4.340 -0.002 0.000 0.219 541 R C 1.732 177.942 176.300 -0.150 0.000 1.080 541 R CA 1.168 57.199 56.100 -0.114 0.000 0.995 541 R CB -0.284 29.995 30.300 -0.035 0.000 0.875 541 R HN -0.028 nan 8.270 nan 0.000 0.462 542 S N 0.672 116.217 115.700 -0.259 0.000 2.395 542 S HA -0.043 4.426 4.470 -0.002 0.000 0.225 542 S C 1.298 175.816 174.600 -0.136 0.000 1.027 542 S CA 0.774 58.832 58.200 -0.237 0.000 0.965 542 S CB -0.303 62.651 63.200 -0.410 0.000 0.812 542 S HN 0.371 nan 8.310 nan 0.000 0.482 543 F N 2.741 122.530 119.950 -0.270 0.000 2.146 543 F HA -0.040 4.486 4.527 -0.001 0.000 0.298 543 F C 2.421 178.092 175.800 -0.216 0.000 1.096 543 F CA 1.444 59.303 58.000 -0.236 0.000 1.275 543 F CB -0.785 38.084 39.000 -0.218 0.000 1.008 543 F HN 0.079 nan 8.300 nan 0.000 0.480 544 Q N 0.413 120.019 119.800 -0.322 0.000 2.061 544 Q HA -0.144 4.195 4.340 -0.002 0.000 0.204 544 Q C 2.136 177.908 176.000 -0.379 0.000 0.984 544 Q CA 2.490 58.058 55.803 -0.391 0.000 0.846 544 Q CB -0.726 27.888 28.738 -0.207 0.000 0.902 544 Q HN 0.337 nan 8.270 nan 0.000 0.421 545 V N -0.197 119.552 119.914 -0.275 0.000 2.295 545 V HA -0.277 3.842 4.120 -0.002 0.000 0.246 545 V C 2.169 178.047 176.094 -0.361 0.000 1.049 545 V CA 2.215 64.360 62.300 -0.258 0.000 1.024 545 V CB -0.958 30.800 31.823 -0.108 0.000 0.648 545 V HN 0.483 nan 8.190 nan 0.000 0.447 546 T N -0.616 113.735 114.554 -0.338 0.000 2.708 546 T HA -0.249 4.100 4.350 -0.002 0.000 0.266 546 T C 1.977 176.404 174.700 -0.456 0.000 1.037 546 T CA 1.674 63.547 62.100 -0.378 0.000 1.146 546 T CB -0.227 68.457 68.868 -0.307 0.000 0.865 546 T HN 0.362 nan 8.240 nan 0.000 0.435 547 K N 0.792 120.876 120.400 -0.526 0.000 2.063 547 K HA -0.153 4.166 4.320 -0.002 0.000 0.208 547 K C 2.336 178.683 176.600 -0.422 0.000 1.048 547 K CA 1.485 57.462 56.287 -0.516 0.000 0.928 547 K CB -0.079 32.007 32.500 -0.690 0.000 0.713 547 K HN 0.439 nan 8.250 nan 0.000 0.442 548 E N 0.363 120.270 120.200 -0.489 0.000 2.072 548 E HA -0.162 4.187 4.350 -0.002 0.000 0.191 548 E C 2.061 178.364 176.600 -0.496 0.000 0.985 548 E CA 1.090 57.153 56.400 -0.561 0.000 0.801 548 E CB -0.041 29.101 29.700 -0.930 0.000 0.750 548 E HN 0.290 nan 8.360 nan 0.000 0.452 549 I N 0.902 121.169 120.570 -0.504 0.000 2.127 549 I HA -0.316 3.853 4.170 -0.002 0.000 0.241 549 I C 2.369 178.316 176.117 -0.285 0.000 1.075 549 I CA 1.191 62.240 61.300 -0.418 0.000 1.334 549 I CB -0.234 37.327 38.000 -0.732 0.000 1.040 549 I HN 0.123 nan 8.210 nan 0.000 0.405 550 I N -0.114 120.278 120.570 -0.297 0.000 2.194 550 I HA -0.369 3.800 4.170 -0.002 0.000 0.246 550 I C 2.781 178.847 176.117 -0.084 0.000 1.093 550 I CA 1.646 62.839 61.300 -0.178 0.000 1.355 550 I CB -0.307 37.553 38.000 -0.233 0.000 1.046 550 I HN 0.245 nan 8.210 nan 0.000 0.413 551 S N 0.628 116.259 115.700 -0.115 0.000 2.368 551 S HA -0.240 4.229 4.470 -0.002 0.000 0.225 551 S C 1.901 176.483 174.600 -0.029 0.000 1.030 551 S CA 1.749 59.912 58.200 -0.063 0.000 0.999 551 S CB -0.316 62.829 63.200 -0.091 0.000 0.844 551 S HN 0.653 nan 8.310 nan 0.000 0.459 552 E N -0.938 119.247 120.200 -0.025 0.000 2.482 552 E HA -0.014 4.335 4.350 -0.002 0.000 0.196 552 E C 1.451 178.038 176.600 -0.021 0.000 1.047 552 E CA 0.814 57.230 56.400 0.025 0.000 0.869 552 E CB -0.355 29.421 29.700 0.126 0.000 0.836 552 E HN 0.543 nan 8.360 nan 0.000 0.520 553 C N 0.776 120.034 119.300 -0.072 0.000 2.912 553 C HA 0.248 4.707 4.460 -0.002 0.000 0.274 553 C C 2.103 177.100 174.990 0.013 0.000 1.248 553 C CA -0.416 58.510 59.018 -0.154 0.000 1.694 553 C CB -0.292 27.309 27.740 -0.232 0.000 2.024 553 C HN 0.386 nan 8.230 nan 0.000 0.605 554 K N 1.020 121.438 120.400 0.031 0.000 2.089 554 K HA -0.211 4.108 4.320 -0.002 0.000 0.210 554 K C 2.213 178.854 176.600 0.068 0.000 1.048 554 K CA 1.723 58.045 56.287 0.058 0.000 0.926 554 K CB -0.300 32.227 32.500 0.045 0.000 0.714 554 K HN 0.393 nan 8.250 nan 0.000 0.448 555 S N 0.260 115.999 115.700 0.064 0.000 2.414 555 S HA -0.021 4.448 4.470 -0.002 0.000 0.227 555 S C 1.003 175.664 174.600 0.101 0.000 1.022 555 S CA 1.029 59.270 58.200 0.070 0.000 0.958 555 S CB 0.196 63.431 63.200 0.058 0.000 0.797 555 S HN 0.209 nan 8.310 nan 0.000 0.493 556 K N 0.517 121.007 120.400 0.151 0.000 2.537 556 K HA 0.436 4.754 4.320 -0.002 0.000 0.206 556 K C 0.014 176.831 176.600 0.361 0.000 1.041 556 K CA -0.072 56.350 56.287 0.225 0.000 1.090 556 K CB 1.280 33.926 32.500 0.244 0.000 0.833 556 K HN 0.289 nan 8.250 nan 0.000 0.493 557 G N 0.022 108.992 108.800 0.283 0.000 2.358 557 G HA2 -0.044 3.915 3.960 -0.002 0.000 0.303 557 G HA3 -0.044 3.915 3.960 -0.002 0.000 0.303 557 G C -0.940 174.081 174.900 0.202 0.000 1.537 557 G CA -0.786 44.462 45.100 0.246 0.000 0.928 557 G HN 0.068 nan 8.290 nan 0.000 0.656 558 N N -0.772 118.017 118.700 0.148 0.000 2.436 558 N HA 0.019 4.758 4.740 -0.002 0.000 0.178 558 N C -0.113 175.467 175.510 0.117 0.000 1.026 558 N CA 0.045 53.163 53.050 0.114 0.000 0.880 558 N CB 0.182 38.717 38.487 0.080 0.000 1.061 558 N HN 0.339 nan 8.380 nan 0.000 0.434 559 N N 1.010 119.794 118.700 0.141 0.000 2.400 559 N HA 0.405 5.144 4.740 -0.002 0.000 0.288 559 N C -1.077 174.547 175.510 0.191 0.000 1.024 559 N CA -0.124 52.999 53.050 0.123 0.000 0.894 559 N CB 1.932 40.564 38.487 0.241 0.000 1.173 559 N HN 0.064 nan 8.380 nan 0.000 0.487 560 I N 1.509 122.149 120.570 0.117 0.000 2.509 560 I HA 0.375 4.544 4.170 -0.002 0.000 0.293 560 I C -0.771 175.463 176.117 0.195 0.000 1.020 560 I CA -1.050 60.368 61.300 0.196 0.000 1.088 560 I CB 2.005 40.076 38.000 0.118 0.000 1.267 560 I HN 0.158 nan 8.210 nan 0.000 0.430 561 L N 7.500 128.887 121.223 0.275 0.000 2.333 561 L HA 0.620 4.959 4.340 -0.002 0.000 0.280 561 L C -1.023 175.966 176.870 0.199 0.000 1.004 561 L CA -0.110 54.886 54.840 0.260 0.000 0.820 561 L CB 1.287 43.518 42.059 0.286 0.000 1.247 561 L HN 0.439 nan 8.230 nan 0.000 0.416 562 I N 5.737 126.371 120.570 0.107 0.000 2.339 562 I HA 0.390 4.559 4.170 -0.002 0.000 0.290 562 I C -0.791 175.360 176.117 0.058 0.000 0.994 562 I CA -0.775 60.575 61.300 0.083 0.000 1.191 562 I CB 1.787 39.792 38.000 0.008 0.000 1.343 562 I HN 0.286 nan 8.210 nan 0.000 0.458 563 V N 6.822 126.784 119.914 0.079 0.000 2.334 563 V HA 0.746 4.865 4.120 -0.002 0.000 0.281 563 V C 0.318 176.436 176.094 0.040 0.000 1.016 563 V CA 0.009 62.346 62.300 0.062 0.000 0.832 563 V CB 0.661 32.533 31.823 0.081 0.000 0.999 563 V HN 0.972 nan 8.190 nan 0.000 0.439 564 A N 4.171 126.999 122.820 0.013 0.000 3.069 564 A HA 0.682 5.001 4.320 -0.002 0.000 0.173 564 A C -0.314 177.178 177.584 -0.154 0.000 0.939 564 A CA -0.337 51.661 52.037 -0.065 0.000 1.472 564 A CB 0.915 19.977 19.000 0.104 0.000 2.157 564 A HN 0.670 nan 8.150 nan 0.000 0.821 565 H N -1.445 117.743 119.070 0.196 0.000 2.737 565 H HA 0.593 5.148 4.556 -0.002 0.000 0.358 565 H C 1.314 176.692 175.328 0.084 0.000 1.187 565 H CA -0.128 56.032 56.048 0.187 0.000 1.221 565 H CB 1.816 31.718 29.762 0.234 0.000 1.799 565 H HN 0.692 nan 8.280 nan 0.000 0.568 566 A N 1.029 123.930 122.820 0.135 0.000 1.903 566 A HA -0.268 4.051 4.320 -0.002 0.000 0.219 566 A C 2.358 180.006 177.584 0.106 0.000 1.191 566 A CA 2.832 54.890 52.037 0.035 0.000 0.638 566 A CB -1.090 17.872 19.000 -0.062 0.000 0.823 566 A HN 0.752 nan 8.150 nan 0.000 0.451 567 S N -0.395 115.456 115.700 0.250 0.000 2.440 567 S HA -0.128 4.341 4.470 -0.002 0.000 0.238 567 S C 1.868 176.767 174.600 0.498 0.000 1.010 567 S CA 1.600 60.056 58.200 0.428 0.000 0.972 567 S CB -0.676 63.011 63.200 0.811 0.000 0.774 567 S HN 0.496 nan 8.310 nan 0.000 0.501 568 S N 1.978 117.905 115.700 0.378 0.000 2.402 568 S HA 0.104 4.573 4.470 -0.002 0.000 0.229 568 S C 1.646 176.341 174.600 0.157 0.000 1.021 568 S CA 0.955 59.322 58.200 0.277 0.000 0.974 568 S CB -0.523 62.823 63.200 0.242 0.000 0.800 568 S HN 0.339 nan 8.310 nan 0.000 0.484 569 L N 1.498 122.792 121.223 0.118 0.000 2.012 569 L HA -0.122 4.216 4.340 -0.002 0.000 0.210 569 L C 2.549 179.462 176.870 0.071 0.000 1.073 569 L CA 1.795 56.669 54.840 0.056 0.000 0.748 569 L CB -0.482 41.592 42.059 0.025 0.000 0.891 569 L HN 0.350 nan 8.230 nan 0.000 0.431 570 E N -0.913 119.366 120.200 0.131 0.000 2.075 570 E HA -0.095 4.254 4.350 -0.002 0.000 0.190 570 E C 2.247 178.949 176.600 0.170 0.000 0.969 570 E CA 0.761 57.263 56.400 0.169 0.000 0.815 570 E CB -0.087 29.765 29.700 0.254 0.000 0.776 570 E HN 0.356 nan 8.360 nan 0.000 0.457 571 A N 0.488 123.459 122.820 0.251 0.000 1.940 571 A HA -0.212 4.107 4.320 -0.002 0.000 0.219 571 A C 2.356 179.902 177.584 -0.064 0.000 1.176 571 A CA 1.562 53.618 52.037 0.031 0.000 0.631 571 A CB -0.904 18.080 19.000 -0.027 0.000 0.814 571 A HN 0.542 nan 8.150 nan 0.000 0.446 572 C N -1.091 118.201 119.300 -0.014 0.000 2.464 572 C HA 0.045 4.504 4.460 -0.002 0.000 0.278 572 C C 2.859 177.810 174.990 -0.066 0.000 1.375 572 C CA 1.396 60.380 59.018 -0.057 0.000 1.761 572 C CB -1.007 26.698 27.740 -0.059 0.000 1.944 572 C HN 0.814 nan 8.230 nan 0.000 0.509 573 T N -3.749 110.780 114.554 -0.042 0.000 2.969 573 T HA -0.031 4.318 4.350 -0.002 0.000 0.250 573 T C 1.686 176.362 174.700 -0.040 0.000 1.021 573 T CA 0.822 62.891 62.100 -0.052 0.000 1.003 573 T CB -0.726 68.127 68.868 -0.025 0.000 1.040 573 T HN 0.498 nan 8.240 nan 0.000 0.492 574 C N 2.286 121.560 119.300 -0.043 0.000 2.413 574 C HA -0.118 4.341 4.460 -0.002 0.000 0.278 574 C C 2.691 177.593 174.990 -0.146 0.000 1.224 574 C CA 1.652 60.631 59.018 -0.065 0.000 1.732 574 C CB -1.121 26.586 27.740 -0.055 0.000 2.050 574 C HN 0.672 nan 8.230 nan 0.000 0.463 575 Q N -0.244 119.386 119.800 -0.282 0.000 2.245 575 Q HA -0.052 4.287 4.340 -0.002 0.000 0.201 575 Q C 2.035 177.774 176.000 -0.436 0.000 0.955 575 Q CA 0.898 56.368 55.803 -0.554 0.000 0.870 575 Q CB -0.294 27.755 28.738 -1.149 0.000 0.945 575 Q HN 0.663 nan 8.270 nan 0.000 0.461 576 L N 1.183 122.329 121.223 -0.127 0.000 2.079 576 L HA -0.226 4.113 4.340 -0.002 0.000 0.210 576 L C 1.541 178.445 176.870 0.058 0.000 1.081 576 L CA 1.892 56.761 54.840 0.049 0.000 0.752 576 L CB -0.129 41.859 42.059 -0.117 0.000 0.896 576 L HN 0.169 nan 8.230 nan 0.000 0.433 577 Q N -0.762 119.053 119.800 0.027 0.000 2.365 577 Q HA 0.243 4.582 4.340 -0.002 0.000 0.203 577 Q C 1.141 177.156 176.000 0.026 0.000 0.929 577 Q CA 0.494 56.343 55.803 0.077 0.000 0.948 577 Q CB 0.134 28.908 28.738 0.061 0.000 1.043 577 Q HN 0.623 nan 8.270 nan 0.000 0.505 578 G N 0.851 109.630 108.800 -0.034 0.000 2.147 578 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.244 578 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.244 578 G C -0.137 174.712 174.900 -0.085 0.000 1.005 578 G CA -0.058 45.005 45.100 -0.063 0.000 0.713 578 G HN 0.257 nan 8.290 nan 0.000 0.515 579 L N 0.241 121.401 121.223 -0.104 0.000 2.358 579 L HA 0.711 5.050 4.340 -0.002 0.000 0.268 579 L C 0.737 177.532 176.870 -0.126 0.000 1.032 579 L CA -0.815 53.973 54.840 -0.087 0.000 0.805 579 L CB 1.802 43.830 42.059 -0.051 0.000 1.253 579 L HN 0.100 nan 8.230 nan 0.000 0.452 580 S N 0.852 116.498 115.700 -0.090 0.000 2.480 580 S HA 0.447 4.916 4.470 -0.002 0.000 0.286 580 S C -2.270 172.288 174.600 -0.071 0.000 1.180 580 S CA -1.034 57.108 58.200 -0.097 0.000 1.075 580 S CB 1.246 64.405 63.200 -0.069 0.000 0.996 580 S HN 0.315 nan 8.310 nan 0.000 0.487 581 P HA 0.119 nan 4.420 nan 0.000 0.268 581 P C -0.239 177.080 177.300 0.032 0.000 1.208 581 P CA -0.239 62.830 63.100 -0.052 0.000 0.777 581 P CB 0.384 31.993 31.700 -0.152 0.000 0.875 582 Q N 1.355 121.222 119.800 0.112 0.000 2.492 582 Q HA 0.085 4.424 4.340 -0.002 0.000 0.238 582 Q C 0.790 176.850 176.000 0.099 0.000 1.045 582 Q CA -0.386 55.489 55.803 0.119 0.000 0.934 582 Q CB 0.332 29.184 28.738 0.190 0.000 1.276 582 Q HN 0.507 nan 8.270 nan 0.000 0.521 583 N N -0.480 118.224 118.700 0.006 0.000 2.444 583 N HA -0.065 4.674 4.740 -0.002 0.000 0.255 583 N C 0.607 175.893 175.510 -0.374 0.000 1.255 583 N CA 0.653 53.632 53.050 -0.118 0.000 0.933 583 N CB 0.974 39.420 38.487 -0.069 0.000 1.143 583 N HN 0.651 nan 8.380 nan 0.000 0.453 584 S N 1.846 117.101 115.700 -0.742 0.000 2.374 584 S HA -0.252 4.217 4.470 -0.002 0.000 0.227 584 S C 1.411 175.833 174.600 -0.297 0.000 1.037 584 S CA 1.355 58.948 58.200 -1.011 0.000 1.024 584 S CB -0.423 62.309 63.200 -0.780 0.000 0.861 584 S HN 0.709 nan 8.310 nan 0.000 0.456 585 K N 1.529 121.848 120.400 -0.135 0.000 2.002 585 K HA -0.063 4.256 4.320 -0.002 0.000 0.209 585 K C 2.027 178.638 176.600 0.018 0.000 1.048 585 K CA 1.629 57.910 56.287 -0.011 0.000 0.930 585 K CB -0.373 32.124 32.500 -0.005 0.000 0.714 585 K HN 0.340 nan 8.250 nan 0.000 0.438 586 D N 0.372 120.774 120.400 0.004 0.000 2.117 586 D HA -0.159 4.480 4.640 -0.002 0.000 0.197 586 D C 1.744 178.093 176.300 0.081 0.000 0.987 586 D CA 0.890 54.911 54.000 0.035 0.000 0.829 586 D CB -0.315 40.506 40.800 0.034 0.000 0.961 586 D HN 0.039 nan 8.370 nan 0.000 0.460 587 F N 1.792 121.707 119.950 -0.059 0.000 2.043 587 F HA -0.274 4.251 4.527 -0.002 0.000 0.297 587 F C 2.354 178.204 175.800 0.084 0.000 1.121 587 F CA 1.239 59.249 58.000 0.016 0.000 1.199 587 F CB -0.541 38.451 39.000 -0.014 0.000 0.968 587 F HN -0.214 nan 8.300 nan 0.000 0.478 588 V N 0.280 120.300 119.914 0.177 0.000 2.332 588 V HA -0.367 3.752 4.120 -0.002 0.000 0.248 588 V C 2.430 178.539 176.094 0.025 0.000 1.055 588 V CA 2.367 64.777 62.300 0.183 0.000 1.038 588 V CB -0.825 31.194 31.823 0.326 0.000 0.651 588 V HN 0.493 nan 8.190 nan 0.000 0.450 589 Q N -0.975 118.833 119.800 0.013 0.000 2.124 589 Q HA -0.234 4.105 4.340 -0.002 0.000 0.202 589 Q C 2.294 178.256 176.000 -0.063 0.000 0.977 589 Q CA 1.816 57.607 55.803 -0.020 0.000 0.850 589 Q CB -0.159 28.576 28.738 -0.005 0.000 0.901 589 Q HN 0.601 nan 8.270 nan 0.000 0.429 590 M N 0.047 119.593 119.600 -0.090 0.000 2.132 590 M HA -0.118 4.361 4.480 -0.002 0.000 0.263 590 M C 1.806 177.998 176.300 -0.179 0.000 1.065 590 M CA 1.259 56.486 55.300 -0.122 0.000 1.122 590 M CB -0.405 32.123 32.600 -0.119 0.000 1.365 590 M HN 0.151 nan 8.290 nan 0.000 0.411 591 V N 2.129 121.886 119.914 -0.263 0.000 2.490 591 V HA -0.249 3.870 4.120 -0.002 0.000 0.250 591 V C 2.424 178.406 176.094 -0.186 0.000 1.061 591 V CA 2.158 64.301 62.300 -0.263 0.000 1.064 591 V CB -0.979 30.667 31.823 -0.295 0.000 0.670 591 V HN 0.627 nan 8.190 nan 0.000 0.461 592 R N 0.735 121.140 120.500 -0.157 0.000 2.323 592 R HA -0.045 4.293 4.340 -0.002 0.000 0.198 592 R C 1.960 178.175 176.300 -0.141 0.000 0.988 592 R CA 1.052 57.061 56.100 -0.151 0.000 1.041 592 R CB -0.315 29.912 30.300 -0.122 0.000 0.926 592 R HN 0.402 nan 8.270 nan 0.000 0.476 593 K N 1.221 121.545 120.400 -0.126 0.000 2.361 593 K HA 0.137 4.456 4.320 -0.002 0.000 0.196 593 K C -0.034 176.496 176.600 -0.116 0.000 1.039 593 K CA 0.035 56.257 56.287 -0.108 0.000 1.001 593 K CB 0.259 32.709 32.500 -0.083 0.000 0.795 593 K HN 0.163 nan 8.250 nan 0.000 0.495 594 I N 4.551 125.043 120.570 -0.130 0.000 2.396 594 I HA 0.135 4.304 4.170 -0.002 0.000 0.289 594 I C -1.944 174.069 176.117 -0.173 0.000 1.056 594 I CA -2.160 59.068 61.300 -0.120 0.000 1.365 594 I CB 0.878 38.820 38.000 -0.098 0.000 1.407 594 I HN 0.090 nan 8.210 nan 0.000 0.509 595 P HA 0.136 nan 4.420 nan 0.000 0.278 595 P C -0.991 176.211 177.300 -0.163 0.000 1.266 595 P CA -0.461 62.505 63.100 -0.225 0.000 0.807 595 P CB 0.434 32.050 31.700 -0.140 0.000 1.094 596 Y N -0.050 120.207 120.300 -0.072 0.000 2.805 596 Y HA -0.034 4.515 4.550 -0.002 0.000 0.337 596 Y C 1.819 177.715 175.900 -0.008 0.000 1.252 596 Y CA 0.521 58.590 58.100 -0.052 0.000 1.515 596 Y CB -0.812 37.654 38.460 0.011 0.000 1.305 596 Y HN 0.261 nan 8.280 nan 0.000 0.600 597 L N 0.725 122.056 121.223 0.178 0.000 4.312 597 L HA -0.260 4.079 4.340 -0.002 0.000 0.427 597 L C 1.136 178.104 176.870 0.163 0.000 1.149 597 L CA 1.080 56.015 54.840 0.158 0.000 0.978 597 L CB -1.522 40.635 42.059 0.164 0.000 1.963 597 L HN 0.953 nan 8.230 nan 0.000 0.970 598 G N -0.407 108.452 108.800 0.099 0.000 2.225 598 G HA2 0.202 4.161 3.960 -0.002 0.000 0.245 598 G HA3 0.202 4.161 3.960 -0.002 0.000 0.245 598 G C -0.709 174.282 174.900 0.152 0.000 1.249 598 G CA -0.007 45.150 45.100 0.095 0.000 0.919 598 G HN 0.137 nan 8.290 nan 0.000 0.486 599 F N 3.483 123.444 119.950 0.019 0.000 2.507 599 F HA 0.544 5.070 4.527 -0.002 0.000 0.325 599 F C 0.451 176.286 175.800 0.058 0.000 1.116 599 F CA -0.923 57.099 58.000 0.037 0.000 0.930 599 F CB 1.514 40.520 39.000 0.011 0.000 1.146 599 F HN 0.780 nan 8.300 nan 0.000 0.447 600 C N 2.536 121.782 119.300 -0.092 0.000 2.971 600 C HA 0.914 5.373 4.460 -0.002 0.000 0.310 600 C C -0.723 174.309 174.990 0.069 0.000 1.285 600 C CA -0.835 58.217 59.018 0.057 0.000 1.593 600 C CB 1.200 28.963 27.740 0.038 0.000 2.076 600 C HN 0.863 nan 8.230 nan 0.000 0.472 601 S N 0.212 116.044 115.700 0.220 0.000 2.594 601 S HA 0.641 5.110 4.470 -0.002 0.000 0.296 601 S C -1.060 173.652 174.600 0.186 0.000 1.124 601 S CA -0.296 58.101 58.200 0.328 0.000 1.011 601 S CB 0.919 64.448 63.200 0.547 0.000 1.016 601 S HN 1.184 nan 8.310 nan 0.000 0.485 602 C N 5.092 124.468 119.300 0.128 0.000 2.301 602 C HA 0.680 5.139 4.460 -0.002 0.000 0.323 602 C C -0.181 175.006 174.990 0.328 0.000 1.265 602 C CA -0.388 58.751 59.018 0.203 0.000 1.503 602 C CB 0.076 27.900 27.740 0.140 0.000 2.195 602 C HN 0.987 nan 8.230 nan 0.000 0.477 603 E N 3.733 124.082 120.200 0.249 0.000 2.221 603 E HA 0.367 4.716 4.350 -0.002 0.000 0.268 603 E C -1.054 175.375 176.600 -0.286 0.000 0.933 603 E CA -0.315 56.107 56.400 0.037 0.000 0.809 603 E CB 1.520 31.226 29.700 0.009 0.000 1.190 603 E HN 0.805 nan 8.360 nan 0.000 0.406 604 E N 4.256 124.040 120.200 -0.693 0.000 2.109 604 E HA 0.226 4.575 4.350 -0.002 0.000 0.278 604 E C -0.883 175.469 176.600 -0.414 0.000 0.954 604 E CA -0.523 55.352 56.400 -0.875 0.000 0.779 604 E CB 0.942 29.886 29.700 -1.259 0.000 1.093 604 E HN 0.492 nan 8.360 nan 0.000 0.401 605 L N 5.539 126.586 121.223 -0.293 0.000 2.283 605 L HA 0.288 4.627 4.340 -0.002 0.000 0.287 605 L C 0.991 177.769 176.870 -0.153 0.000 1.073 605 L CA 0.473 55.211 54.840 -0.169 0.000 0.822 605 L CB 0.359 42.353 42.059 -0.108 0.000 1.186 605 L HN 1.011 nan 8.230 nan 0.000 0.436 606 G N 4.412 113.137 108.800 -0.126 0.000 2.550 606 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.277 606 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.277 606 G C 0.130 174.954 174.900 -0.126 0.000 1.190 606 G CA 0.067 45.107 45.100 -0.100 0.000 0.971 606 G HN 0.668 nan 8.290 nan 0.000 0.559 607 E N 0.788 120.929 120.200 -0.099 0.000 3.786 607 E HA 0.439 4.788 4.350 -0.002 0.000 0.215 607 E C 1.100 177.651 176.600 -0.083 0.000 1.188 607 E CA 0.527 56.867 56.400 -0.099 0.000 1.248 607 E CB 0.371 30.033 29.700 -0.063 0.000 1.260 607 E HN 0.661 nan 8.360 nan 0.000 0.426 608 T N -2.883 111.608 114.554 -0.106 0.000 3.086 608 T HA 0.190 4.539 4.350 -0.002 0.000 0.250 608 T C 1.650 176.309 174.700 -0.067 0.000 1.074 608 T CA 0.362 62.417 62.100 -0.075 0.000 0.988 608 T CB 0.428 69.252 68.868 -0.072 0.000 0.988 608 T HN 0.355 nan 8.240 nan 0.000 0.530 609 G N 1.831 110.566 108.800 -0.108 0.000 2.196 609 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.268 609 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.268 609 G C 0.064 174.936 174.900 -0.047 0.000 0.975 609 G CA 0.335 45.401 45.100 -0.055 0.000 0.648 609 G HN 0.693 nan 8.290 nan 0.000 0.538 610 I N 0.082 120.575 120.570 -0.127 0.000 2.352 610 I HA 0.423 4.592 4.170 -0.002 0.000 0.290 610 I C 0.267 176.286 176.117 -0.164 0.000 1.036 610 I CA -0.642 60.627 61.300 -0.051 0.000 1.336 610 I CB 0.409 38.388 38.000 -0.035 0.000 1.407 610 I HN 0.085 nan 8.210 nan 0.000 0.497 611 W N 6.111 127.409 121.300 -0.003 0.000 2.551 611 W HA 0.554 5.213 4.660 -0.001 0.000 0.330 611 W C -0.268 176.248 176.519 -0.005 0.000 1.063 611 W CA -0.326 57.014 57.345 -0.007 0.000 1.222 611 W CB 1.185 30.641 29.460 -0.006 0.000 1.349 611 W HN 0.407 nan 8.180 nan 0.000 0.536 612 Q N 1.808 121.737 119.800 0.215 0.000 2.391 612 Q HA 0.542 4.881 4.340 -0.002 0.000 0.279 612 Q C -1.479 174.604 176.000 0.138 0.000 1.028 612 Q CA -1.117 54.773 55.803 0.145 0.000 0.836 612 Q CB 1.502 30.289 28.738 0.081 0.000 1.414 612 Q HN 0.496 nan 8.270 nan 0.000 0.397 613 L N 2.023 123.314 121.223 0.112 0.000 2.462 613 L HA 0.297 4.636 4.340 -0.002 0.000 0.272 613 L C 0.339 177.268 176.870 0.099 0.000 1.166 613 L CA 0.491 55.395 54.840 0.107 0.000 0.880 613 L CB 0.912 43.022 42.059 0.084 0.000 1.142 613 L HN 0.795 nan 8.230 nan 0.000 0.473 614 T N 1.227 115.853 114.554 0.120 0.000 2.910 614 T HA 0.250 4.599 4.350 -0.002 0.000 0.287 614 T C -0.700 174.079 174.700 0.132 0.000 1.050 614 T CA -0.838 61.329 62.100 0.111 0.000 1.011 614 T CB 1.255 70.189 68.868 0.109 0.000 1.195 614 T HN 0.462 nan 8.240 nan 0.000 0.540 615 D N 3.145 123.613 120.400 0.112 0.000 2.417 615 D HA 0.266 4.905 4.640 -0.002 0.000 0.250 615 D C -2.019 174.373 176.300 0.153 0.000 1.166 615 D CA -0.695 53.372 54.000 0.112 0.000 0.881 615 D CB 1.124 41.970 40.800 0.076 0.000 1.164 615 D HN 0.341 nan 8.370 nan 0.000 0.467 616 P HA 0.086 nan 4.420 nan 0.000 0.270 616 P C -1.810 175.542 177.300 0.087 0.000 1.223 616 P CA -0.933 62.298 63.100 0.218 0.000 0.785 616 P CB 0.064 31.915 31.700 0.250 0.000 0.923 617 P HA 0.080 nan 4.420 nan 0.000 0.245 617 P C 0.054 177.279 177.300 -0.125 0.000 1.212 617 P CA 0.702 63.781 63.100 -0.035 0.000 0.774 617 P CB -0.036 31.637 31.700 -0.046 0.000 0.999 618 I N -4.217 116.236 120.570 -0.196 0.000 2.934 618 I HA 0.421 4.590 4.170 -0.002 0.000 0.306 618 I C -0.493 175.527 176.117 -0.163 0.000 1.110 618 I CA -1.913 59.248 61.300 -0.232 0.000 1.019 618 I CB 1.836 39.589 38.000 -0.412 0.000 1.227 618 I HN -0.383 nan 8.210 nan 0.000 0.434 619 L N 2.887 124.034 121.223 -0.126 0.000 2.464 619 L HA 0.441 4.780 4.340 -0.002 0.000 0.264 619 L C -1.814 175.012 176.870 -0.073 0.000 1.199 619 L CA -1.489 53.307 54.840 -0.074 0.000 0.818 619 L CB -0.146 41.882 42.059 -0.053 0.000 1.102 619 L HN 0.541 nan 8.230 nan 0.000 0.473 620 P HA 0.295 nan 4.420 nan 0.000 0.277 620 P C -1.279 176.020 177.300 -0.001 0.000 1.271 620 P CA -0.557 62.538 63.100 -0.008 0.000 0.795 620 P CB 1.264 32.969 31.700 0.009 0.000 1.101 621 L N 0.178 121.414 121.223 0.022 0.000 2.381 621 L HA 0.586 4.925 4.340 -0.002 0.000 0.274 621 L C -1.044 175.856 176.870 0.051 0.000 0.988 621 L CA 0.136 55.007 54.840 0.052 0.000 0.824 621 L CB 1.677 43.785 42.059 0.081 0.000 1.263 621 L HN 0.353 nan 8.230 nan 0.000 0.410 622 T N 4.061 118.651 114.554 0.061 0.000 2.928 622 T HA 0.705 5.054 4.350 -0.002 0.000 0.296 622 T C -1.343 173.409 174.700 0.087 0.000 1.000 622 T CA -0.444 61.664 62.100 0.014 0.000 0.989 622 T CB 1.069 69.936 68.868 -0.001 0.000 1.005 622 T HN 0.898 nan 8.240 nan 0.000 0.442 623 H N -0.224 118.860 119.070 0.024 0.000 3.008 623 H HA 0.807 5.362 4.556 -0.002 0.000 0.354 623 H C 0.037 175.363 175.328 -0.003 0.000 1.252 623 H CA -1.111 54.947 56.048 0.016 0.000 1.117 623 H CB 0.803 30.587 29.762 0.037 0.000 1.857 623 H HN 0.785 nan 8.280 nan 0.000 0.547 624 G N -0.088 108.804 108.800 0.153 0.000 2.537 624 G HA2 0.542 4.501 3.960 -0.002 0.000 0.297 624 G HA3 0.542 4.501 3.960 -0.002 0.000 0.297 624 G C -2.333 172.632 174.900 0.108 0.000 1.310 624 G CA -1.674 43.463 45.100 0.062 0.000 1.027 624 G HN 0.724 nan 8.290 nan 0.000 0.505 625 P HA 0.349 nan 4.420 nan 0.000 0.281 625 P C -0.670 176.591 177.300 -0.064 0.000 1.264 625 P CA -0.265 62.819 63.100 -0.027 0.000 0.824 625 P CB 1.517 33.194 31.700 -0.038 0.000 1.092 626 T N -1.790 112.695 114.554 -0.116 0.000 2.912 626 T HA 0.578 4.927 4.350 -0.002 0.000 0.326 626 T C 0.477 175.130 174.700 -0.077 0.000 1.080 626 T CA -0.638 61.402 62.100 -0.101 0.000 1.000 626 T CB 0.104 68.897 68.868 -0.126 0.000 1.008 626 T HN 0.480 nan 8.240 nan 0.000 0.473 627 G N 1.996 110.769 108.800 -0.045 0.000 2.684 627 G HA2 0.512 4.471 3.960 -0.002 0.000 0.255 627 G HA3 0.512 4.471 3.960 -0.002 0.000 0.255 627 G C 0.575 175.491 174.900 0.026 0.000 1.219 627 G CA -0.455 44.634 45.100 -0.018 0.000 0.901 627 G HN 1.061 nan 8.290 nan 0.000 0.548 628 G N -1.464 107.370 108.800 0.056 0.000 2.483 628 G HA2 0.365 4.324 3.960 -0.002 0.000 0.248 628 G HA3 0.365 4.324 3.960 -0.002 0.000 0.248 628 G C -0.013 175.015 174.900 0.214 0.000 1.248 628 G CA -0.264 44.909 45.100 0.121 0.000 0.838 628 G HN 0.338 nan 8.290 nan 0.000 0.566 629 F N 1.194 121.173 119.950 0.048 0.000 2.414 629 F HA 0.291 4.817 4.527 -0.002 0.000 0.255 629 F C 1.271 177.098 175.800 0.046 0.000 1.032 629 F CA 0.099 58.133 58.000 0.058 0.000 1.049 629 F CB -0.769 38.285 39.000 0.089 0.000 1.140 629 F HN 0.644 nan 8.300 nan 0.000 0.643 630 N N 0.640 119.224 118.700 -0.192 0.000 2.469 630 N HA -0.195 4.544 4.740 -0.002 0.000 0.283 630 N C 0.881 175.869 175.510 -0.869 0.000 1.326 630 N CA 0.393 53.176 53.050 -0.445 0.000 0.646 630 N CB -0.833 37.500 38.487 -0.257 0.000 0.894 630 N HN 0.708 nan 8.380 nan 0.000 0.533 631 W N 3.878 124.539 121.300 -1.066 0.000 2.421 631 W HA -0.077 4.582 4.660 -0.002 0.000 0.270 631 W C 1.109 177.392 176.519 -0.392 0.000 1.233 631 W CA 0.491 57.258 57.345 -0.963 0.000 1.226 631 W CB -0.575 28.558 29.460 -0.545 0.000 1.121 631 W HN 0.437 nan 8.180 nan 0.000 0.579 632 R N 1.962 121.794 120.500 -1.113 0.000 2.120 632 R HA -0.149 4.190 4.340 -0.002 0.000 0.234 632 R C 0.915 176.988 176.300 -0.378 0.000 1.123 632 R CA 1.782 57.356 56.100 -0.875 0.000 0.975 632 R CB -0.869 28.891 30.300 -0.900 0.000 0.866 632 R HN 0.547 nan 8.270 nan 0.000 0.446 633 E N 0.000 120.009 120.200 -0.319 0.000 2.725 633 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 633 E CA 0.000 56.313 56.400 -0.145 0.000 0.976 633 E CB 0.000 29.673 29.700 -0.046 0.000 0.812 633 E HN 0.000 nan 8.360 nan 0.000 0.440