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 2jed_1_B DATA FIRST_RESID 375 DATA SEQUENCE LKIEDFELHK MLGKGSFGKV FLAEFKKTNQ FFAIKALKKD VVLMDDDVEC DATA SEQUENCE TMVEKRVLSL AWEHPFLTHM FCTFQTKENL FFVMEYLNGG DLMYHIQSCH DATA SEQUENCE KFDLSRATFY AAEIILGLQF LHSKGIVYRD LKLDNILLDK DGHIKIADFG DATA SEQUENCE MCKENMLGDA KTNEFCGTPD YIAPEILLGQ KYNHSVDWWS FGVLLYEMLI DATA SEQUENCE GQSPFHGQDE EELFHSIRMD NPFYPRWLEK EAKDLLVKLF VREPEKRLGV DATA SEQUENCE RGDIRQHPLF REINWEELER KEIDPPFRPK VKSPXXXXXX XXXXXXXXXR DATA SEQUENCE LXFADRALIN SMDQNMFRNF XFMNPGMERL ISHHHHH 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 375 L HA 0.000 nan 4.340 nan 0.000 0.249 375 L C 0.000 176.690 176.870 -0.301 0.000 1.165 375 L CA 0.000 54.765 54.840 -0.124 0.000 0.813 375 L CB 0.000 41.993 42.059 -0.110 0.000 0.961 376 K N 1.305 121.528 120.400 -0.294 0.000 9.001 376 K HA 0.086 4.405 4.320 -0.001 0.000 0.879 376 K C 0.121 176.570 176.600 -0.252 0.000 1.390 376 K CA -0.356 55.671 56.287 -0.434 0.000 0.882 376 K CB -0.677 31.229 32.500 -0.990 0.000 1.334 376 K HN 1.026 nan 8.250 nan 0.000 0.622 377 I N 0.367 120.834 120.570 -0.171 0.000 4.237 377 I HA -0.404 3.765 4.170 -0.001 0.000 0.089 377 I C 1.248 177.404 176.117 0.065 0.000 0.547 377 I CA 2.999 64.319 61.300 0.034 0.000 1.130 377 I CB -0.641 37.242 38.000 -0.194 0.000 1.005 377 I HN 0.751 nan 8.210 nan 0.000 0.181 378 E N 0.245 120.444 120.200 -0.002 0.000 2.409 378 E HA -0.149 4.200 4.350 -0.001 0.000 0.198 378 E C 1.201 177.761 176.600 -0.067 0.000 1.024 378 E CA 1.052 57.442 56.400 -0.017 0.000 0.861 378 E CB -0.191 29.487 29.700 -0.036 0.000 0.788 378 E HN 0.646 nan 8.360 nan 0.000 0.521 379 D N -0.366 119.962 120.400 -0.121 0.000 2.348 379 D HA -0.052 4.587 4.640 -0.001 0.000 0.216 379 D C -0.276 175.734 176.300 -0.482 0.000 0.970 379 D CA 0.770 54.559 54.000 -0.352 0.000 0.889 379 D CB 0.103 40.672 40.800 -0.385 0.000 0.912 379 D HN 0.090 nan 8.370 nan 0.000 0.524 380 F N 0.683 120.617 119.950 -0.027 0.000 2.495 380 F HA 0.251 4.777 4.527 -0.001 0.000 0.327 380 F C 0.841 176.630 175.800 -0.019 0.000 1.103 380 F CA -1.035 56.977 58.000 0.021 0.000 0.949 380 F CB 1.605 40.647 39.000 0.071 0.000 1.142 380 F HN -0.395 nan 8.300 nan 0.000 0.457 381 E N 3.810 124.106 120.200 0.161 0.000 2.194 381 E HA 0.269 4.618 4.350 -0.001 0.000 0.284 381 E C -0.955 175.706 176.600 0.103 0.000 1.035 381 E CA -0.341 56.075 56.400 0.027 0.000 0.836 381 E CB 0.988 30.624 29.700 -0.107 0.000 1.070 381 E HN 0.587 nan 8.360 nan 0.000 0.401 382 L N 5.859 127.113 121.223 0.053 0.000 2.295 382 L HA 0.176 4.515 4.340 -0.001 0.000 0.288 382 L C 1.586 178.509 176.870 0.088 0.000 1.079 382 L CA -0.411 54.503 54.840 0.123 0.000 0.830 382 L CB 0.354 42.435 42.059 0.037 0.000 1.200 382 L HN 0.515 nan 8.230 nan 0.000 0.438 383 H N 2.401 121.580 119.070 0.182 0.000 2.448 383 H HA 0.146 4.702 4.556 -0.001 0.000 0.292 383 H C 0.494 175.920 175.328 0.165 0.000 1.035 383 H CA 0.703 56.850 56.048 0.167 0.000 1.349 383 H CB 0.856 30.736 29.762 0.197 0.000 1.425 383 H HN 0.458 nan 8.280 nan 0.000 0.539 384 K N 0.260 120.857 120.400 0.329 0.000 2.589 384 K HA 0.131 4.450 4.320 -0.001 0.000 0.265 384 K C -1.460 175.299 176.600 0.264 0.000 0.935 384 K CA -0.480 55.953 56.287 0.244 0.000 0.850 384 K CB 2.433 35.035 32.500 0.170 0.000 1.372 384 K HN -0.045 nan 8.250 nan 0.000 0.420 385 M N 6.670 126.364 119.600 0.157 0.000 2.143 385 M HA 0.150 4.629 4.480 -0.001 0.000 0.348 385 M C 0.146 176.409 176.300 -0.063 0.000 1.375 385 M CA -0.129 55.110 55.300 -0.102 0.000 1.124 385 M CB 0.558 33.035 32.600 -0.206 0.000 1.669 385 M HN 0.758 nan 8.290 nan 0.000 0.469 386 L N 4.195 125.375 121.223 -0.072 0.000 2.044 386 L HA 0.206 4.545 4.340 -0.001 0.000 0.205 386 L C 1.176 178.052 176.870 0.010 0.000 1.075 386 L CA 0.744 55.584 54.840 0.001 0.000 0.747 386 L CB -0.382 41.701 42.059 0.040 0.000 0.903 386 L HN 0.878 nan 8.230 nan 0.000 0.435 387 G N -1.083 107.728 108.800 0.018 0.000 2.451 387 G HA2 0.352 4.311 3.960 -0.001 0.000 0.292 387 G HA3 0.352 4.311 3.960 -0.001 0.000 0.292 387 G C -1.990 173.024 174.900 0.191 0.000 1.427 387 G CA -0.562 44.612 45.100 0.124 0.000 0.792 387 G HN -0.159 nan 8.290 nan 0.000 0.498 388 K N -0.358 120.114 120.400 0.120 0.000 2.501 388 K HA 0.725 5.045 4.320 -0.001 0.000 0.252 388 K C -0.189 176.155 176.600 -0.426 0.000 0.934 388 K CA -0.047 56.157 56.287 -0.139 0.000 0.797 388 K CB 2.030 34.462 32.500 -0.113 0.000 1.270 388 K HN 1.477 nan 8.250 nan 0.000 0.431 389 G N 0.200 108.423 108.800 -0.962 0.000 2.450 389 G HA2 0.042 4.001 3.960 -0.001 0.000 0.273 389 G HA3 0.042 4.001 3.960 -0.001 0.000 0.273 389 G C 0.281 174.687 174.900 -0.823 0.000 1.221 389 G CA 0.009 44.561 45.100 -0.913 0.000 0.900 389 G HN 0.518 nan 8.290 nan 0.000 0.483 390 S N -0.257 115.121 115.700 -0.535 0.000 2.419 390 S HA -0.098 4.371 4.470 -0.001 0.000 0.235 390 S C 2.042 176.525 174.600 -0.195 0.000 1.019 390 S CA 2.209 60.262 58.200 -0.246 0.000 0.982 390 S CB -0.674 62.483 63.200 -0.072 0.000 0.789 390 S HN 1.048 nan 8.310 nan 0.000 0.490 391 F N 1.188 121.120 119.950 -0.029 0.000 2.802 391 F HA 0.563 5.090 4.527 -0.001 0.000 0.300 391 F C 1.395 177.165 175.800 -0.050 0.000 1.168 391 F CA -0.436 57.535 58.000 -0.048 0.000 1.433 391 F CB -0.972 37.996 39.000 -0.053 0.000 1.115 391 F HN 0.482 nan 8.300 nan 0.000 0.582 392 G N 0.886 109.544 108.800 -0.236 0.000 2.513 392 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.227 392 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.227 392 G C -0.960 173.895 174.900 -0.076 0.000 1.176 392 G CA -0.534 44.514 45.100 -0.088 0.000 0.967 392 G HN 0.367 nan 8.290 nan 0.000 0.587 393 K N -0.349 120.104 120.400 0.089 0.000 2.345 393 K HA 0.658 4.977 4.320 -0.001 0.000 0.255 393 K C -0.824 175.842 176.600 0.110 0.000 0.934 393 K CA -0.660 55.657 56.287 0.049 0.000 0.801 393 K CB 2.591 35.124 32.500 0.055 0.000 1.137 393 K HN 0.480 nan 8.250 nan 0.000 0.424 394 V N 4.356 124.268 119.914 -0.003 0.000 2.495 394 V HA 0.497 4.616 4.120 -0.001 0.000 0.298 394 V C -0.938 175.053 176.094 -0.170 0.000 1.031 394 V CA -0.824 61.506 62.300 0.050 0.000 0.871 394 V CB 0.907 32.784 31.823 0.090 0.000 0.988 394 V HN 0.559 nan 8.190 nan 0.000 0.432 395 F N 3.667 123.736 119.950 0.199 0.000 2.492 395 F HA 0.591 5.118 4.527 -0.001 0.000 0.327 395 F C -0.099 175.781 175.800 0.133 0.000 1.079 395 F CA -0.970 57.135 58.000 0.175 0.000 0.967 395 F CB 1.717 40.847 39.000 0.216 0.000 1.169 395 F HN 0.294 nan 8.300 nan 0.000 0.472 396 L N 3.229 124.610 121.223 0.263 0.000 2.369 396 L HA 0.617 4.956 4.340 -0.001 0.000 0.279 396 L C -0.299 176.755 176.870 0.307 0.000 1.108 396 L CA -0.109 54.813 54.840 0.137 0.000 0.852 396 L CB -0.441 41.613 42.059 -0.008 0.000 1.169 396 L HN 0.650 nan 8.230 nan 0.000 0.452 397 A N 5.035 128.037 122.820 0.304 0.000 2.355 397 A HA 0.612 4.931 4.320 -0.001 0.000 0.317 397 A C -0.711 177.101 177.584 0.379 0.000 1.094 397 A CA -0.657 51.601 52.037 0.369 0.000 0.764 397 A CB 0.921 20.044 19.000 0.205 0.000 1.230 397 A HN 0.711 nan 8.150 nan 0.000 0.448 398 E N 2.264 122.666 120.200 0.335 0.000 2.145 398 E HA 0.364 4.713 4.350 -0.001 0.000 0.270 398 E C -1.458 175.281 176.600 0.232 0.000 0.906 398 E CA -0.511 55.880 56.400 -0.016 0.000 0.761 398 E CB 0.766 30.274 29.700 -0.319 0.000 1.116 398 E HN 0.558 nan 8.360 nan 0.000 0.408 399 F N 6.325 126.334 119.950 0.099 0.000 2.490 399 F HA 0.090 4.616 4.527 -0.001 0.000 0.357 399 F C 1.212 176.877 175.800 -0.226 0.000 1.166 399 F CA -0.388 57.467 58.000 -0.242 0.000 1.116 399 F CB 0.483 39.412 39.000 -0.119 0.000 1.171 399 F HN 0.521 nan 8.300 nan 0.000 0.576 400 K N 4.076 124.125 120.400 -0.585 0.000 2.127 400 K HA -0.266 4.053 4.320 -0.001 0.000 0.208 400 K C 1.907 178.209 176.600 -0.496 0.000 1.047 400 K CA 1.461 57.478 56.287 -0.449 0.000 0.927 400 K CB -0.180 32.090 32.500 -0.384 0.000 0.716 400 K HN 0.657 nan 8.250 nan 0.000 0.450 401 K N 0.328 120.214 120.400 -0.856 0.000 2.025 401 K HA -0.101 4.218 4.320 -0.001 0.000 0.207 401 K C 1.949 178.373 176.600 -0.293 0.000 1.049 401 K CA 1.869 57.801 56.287 -0.593 0.000 0.933 401 K CB 0.075 32.121 32.500 -0.757 0.000 0.714 401 K HN 0.345 nan 8.250 nan 0.000 0.438 402 T N -3.286 111.158 114.554 -0.184 0.000 3.023 402 T HA 0.156 4.505 4.350 -0.001 0.000 0.253 402 T C 0.151 174.868 174.700 0.029 0.000 1.038 402 T CA 0.266 62.387 62.100 0.035 0.000 0.962 402 T CB -0.200 68.798 68.868 0.217 0.000 1.018 402 T HN 0.389 nan 8.240 nan 0.000 0.521 403 N N 0.800 119.478 118.700 -0.035 0.000 2.800 403 N HA -0.169 4.571 4.740 -0.001 0.000 0.250 403 N C -0.600 174.871 175.510 -0.066 0.000 1.078 403 N CA 0.318 53.326 53.050 -0.070 0.000 0.804 403 N CB -1.281 37.190 38.487 -0.028 0.000 1.135 403 N HN 0.612 nan 8.380 nan 0.000 0.565 404 Q N -0.058 119.769 119.800 0.045 0.000 2.293 404 Q HA 0.440 4.779 4.340 -0.001 0.000 0.251 404 Q C -0.494 175.426 176.000 -0.132 0.000 0.930 404 Q CA -0.049 55.760 55.803 0.010 0.000 0.893 404 Q CB 0.669 29.431 28.738 0.041 0.000 1.215 404 Q HN 0.135 nan 8.270 nan 0.000 0.425 405 F N 1.742 121.570 119.950 -0.203 0.000 2.399 405 F HA 0.487 5.013 4.527 -0.001 0.000 0.334 405 F C -0.337 175.206 175.800 -0.428 0.000 1.097 405 F CA -0.238 57.681 58.000 -0.135 0.000 1.076 405 F CB 0.689 39.647 39.000 -0.069 0.000 1.162 405 F HN 0.382 nan 8.300 nan 0.000 0.495 406 F N 0.691 120.830 119.950 0.316 0.000 2.613 406 F HA 0.705 5.231 4.527 -0.001 0.000 0.314 406 F C -0.269 175.675 175.800 0.239 0.000 1.075 406 F CA -1.361 56.810 58.000 0.285 0.000 0.945 406 F CB 1.531 40.652 39.000 0.202 0.000 1.310 406 F HN 0.448 nan 8.300 nan 0.000 0.467 407 A N 2.520 125.632 122.820 0.487 0.000 2.274 407 A HA 0.768 5.088 4.320 -0.001 0.000 0.309 407 A C -0.818 176.968 177.584 0.336 0.000 1.226 407 A CA -0.419 51.836 52.037 0.362 0.000 0.853 407 A CB 0.051 19.273 19.000 0.370 0.000 1.146 407 A HN 0.665 nan 8.150 nan 0.000 0.518 408 I N 2.649 123.398 120.570 0.299 0.000 2.355 408 I HA 0.266 4.435 4.170 -0.001 0.000 0.288 408 I C 0.181 176.537 176.117 0.398 0.000 0.999 408 I CA -0.517 60.953 61.300 0.285 0.000 1.163 408 I CB 1.797 39.860 38.000 0.104 0.000 1.316 408 I HN 0.733 nan 8.210 nan 0.000 0.454 409 K N 6.179 126.801 120.400 0.370 0.000 2.258 409 K HA 0.675 4.994 4.320 -0.001 0.000 0.284 409 K C -0.731 176.134 176.600 0.442 0.000 1.051 409 K CA -0.284 56.203 56.287 0.332 0.000 0.923 409 K CB 1.189 33.738 32.500 0.082 0.000 1.046 409 K HN 0.720 nan 8.250 nan 0.000 0.474 410 A N 5.452 128.530 122.820 0.429 0.000 2.342 410 A HA 0.635 4.954 4.320 -0.001 0.000 0.323 410 A C -1.185 176.485 177.584 0.144 0.000 1.125 410 A CA -0.899 51.295 52.037 0.261 0.000 0.785 410 A CB 0.699 20.037 19.000 0.564 0.000 1.221 410 A HN 0.742 nan 8.150 nan 0.000 0.463 411 L N 1.723 122.905 121.223 -0.070 0.000 2.381 411 L HA 0.445 4.785 4.340 -0.001 0.000 0.268 411 L C -0.214 176.542 176.870 -0.190 0.000 0.997 411 L CA -0.690 54.109 54.840 -0.069 0.000 0.818 411 L CB 2.457 44.494 42.059 -0.037 0.000 1.310 411 L HN 0.695 nan 8.230 nan 0.000 0.416 412 K N 2.314 122.659 120.400 -0.092 0.000 2.312 412 K HA 0.192 4.512 4.320 -0.001 0.000 0.287 412 K C 0.508 177.018 176.600 -0.150 0.000 1.062 412 K CA -0.348 55.874 56.287 -0.108 0.000 0.934 412 K CB 1.436 33.924 32.500 -0.019 0.000 1.027 412 K HN 0.454 nan 8.250 nan 0.000 0.478 413 K N 1.633 121.881 120.400 -0.252 0.000 2.074 413 K HA -0.247 4.072 4.320 -0.001 0.000 0.209 413 K C 1.297 177.907 176.600 0.016 0.000 1.048 413 K CA 1.748 57.886 56.287 -0.249 0.000 0.926 413 K CB -0.063 32.242 32.500 -0.326 0.000 0.713 413 K HN 0.577 nan 8.250 nan 0.000 0.444 414 D N 0.560 120.962 120.400 0.003 0.000 2.230 414 D HA -0.210 4.429 4.640 -0.001 0.000 0.189 414 D C 1.755 178.077 176.300 0.037 0.000 1.006 414 D CA 1.764 55.781 54.000 0.029 0.000 0.853 414 D CB -0.152 40.654 40.800 0.010 0.000 0.959 414 D HN -0.063 nan 8.370 nan 0.000 0.449 415 V N -0.322 119.604 119.914 0.020 0.000 2.358 415 V HA -0.199 3.920 4.120 -0.001 0.000 0.246 415 V C 2.648 178.766 176.094 0.040 0.000 1.047 415 V CA 1.254 63.567 62.300 0.022 0.000 1.035 415 V CB -0.451 31.378 31.823 0.010 0.000 0.658 415 V HN 0.141 nan 8.190 nan 0.000 0.452 416 V N -0.105 119.841 119.914 0.054 0.000 2.282 416 V HA -0.296 3.824 4.120 -0.001 0.000 0.249 416 V C 2.404 178.571 176.094 0.122 0.000 1.057 416 V CA 2.422 64.787 62.300 0.107 0.000 1.032 416 V CB -0.612 31.316 31.823 0.175 0.000 0.645 416 V HN 0.525 nan 8.190 nan 0.000 0.447 417 L N -0.930 120.372 121.223 0.132 0.000 2.093 417 L HA -0.091 4.248 4.340 -0.001 0.000 0.208 417 L C 2.214 179.114 176.870 0.050 0.000 1.085 417 L CA 1.889 56.782 54.840 0.088 0.000 0.755 417 L CB -0.412 41.701 42.059 0.089 0.000 0.904 417 L HN 0.234 nan 8.230 nan 0.000 0.435 418 M N -1.114 118.513 119.600 0.044 0.000 2.319 418 M HA -0.116 4.364 4.480 -0.001 0.000 0.265 418 M C 0.997 177.313 176.300 0.026 0.000 1.068 418 M CA 1.055 56.373 55.300 0.029 0.000 1.118 418 M CB -0.266 32.348 32.600 0.023 0.000 1.395 418 M HN 0.159 nan 8.290 nan 0.000 0.435 419 D N -0.007 120.412 120.400 0.031 0.000 2.349 419 D HA -0.065 4.574 4.640 -0.001 0.000 0.224 419 D C 0.101 176.420 176.300 0.032 0.000 1.029 419 D CA 0.679 54.695 54.000 0.028 0.000 0.879 419 D CB -0.192 40.625 40.800 0.028 0.000 0.906 419 D HN 0.220 nan 8.370 nan 0.000 0.528 420 D N 0.963 121.384 120.400 0.035 0.000 2.723 420 D HA -0.171 4.469 4.640 -0.001 0.000 0.236 420 D C -0.705 175.619 176.300 0.040 0.000 1.138 420 D CA 0.426 54.444 54.000 0.030 0.000 0.676 420 D CB -0.979 39.833 40.800 0.021 0.000 1.069 420 D HN 0.077 nan 8.370 nan 0.000 0.430 421 D N -0.843 119.594 120.400 0.061 0.000 2.593 421 D HA 0.185 4.824 4.640 -0.001 0.000 0.241 421 D C 1.876 178.245 176.300 0.114 0.000 1.257 421 D CA -0.192 53.856 54.000 0.080 0.000 0.828 421 D CB 0.489 41.339 40.800 0.082 0.000 1.049 421 D HN 0.196 nan 8.370 nan 0.000 0.490 422 V N 0.455 120.416 119.914 0.078 0.000 2.358 422 V HA -0.216 3.904 4.120 -0.001 0.000 0.246 422 V C 2.451 178.583 176.094 0.064 0.000 1.047 422 V CA 1.660 63.989 62.300 0.049 0.000 1.035 422 V CB -0.081 31.651 31.823 -0.152 0.000 0.658 422 V HN 0.164 nan 8.190 nan 0.000 0.452 423 E N 0.585 120.811 120.200 0.042 0.000 2.107 423 E HA -0.188 4.161 4.350 -0.001 0.000 0.191 423 E C 2.191 178.847 176.600 0.093 0.000 0.982 423 E CA 1.769 58.199 56.400 0.051 0.000 0.809 423 E CB -0.591 29.125 29.700 0.027 0.000 0.756 423 E HN 0.777 nan 8.360 nan 0.000 0.459 424 C N -0.917 118.444 119.300 0.101 0.000 2.448 424 C HA 0.142 4.601 4.460 -0.001 0.000 0.280 424 C C 2.457 177.552 174.990 0.176 0.000 1.398 424 C CA 0.659 59.748 59.018 0.118 0.000 1.774 424 C CB -1.153 26.643 27.740 0.092 0.000 1.888 424 C HN 0.298 nan 8.230 nan 0.000 0.519 425 T N 1.391 116.079 114.554 0.224 0.000 2.821 425 T HA -0.091 4.258 4.350 -0.001 0.000 0.267 425 T C 1.732 176.678 174.700 0.410 0.000 1.046 425 T CA 2.035 64.344 62.100 0.348 0.000 1.139 425 T CB -0.309 68.794 68.868 0.393 0.000 0.871 425 T HN 0.468 nan 8.240 nan 0.000 0.454 426 M N 0.710 120.497 119.600 0.312 0.000 2.200 426 M HA 0.054 4.533 4.480 -0.001 0.000 0.265 426 M C 2.172 178.583 176.300 0.186 0.000 1.066 426 M CA 0.800 56.262 55.300 0.270 0.000 1.127 426 M CB -0.512 32.203 32.600 0.192 0.000 1.379 426 M HN 0.038 nan 8.290 nan 0.000 0.420 427 V N -0.106 119.902 119.914 0.157 0.000 2.255 427 V HA -0.317 3.802 4.120 -0.001 0.000 0.247 427 V C 2.265 178.446 176.094 0.145 0.000 1.051 427 V CA 2.303 64.675 62.300 0.120 0.000 1.018 427 V CB -0.782 31.103 31.823 0.104 0.000 0.641 427 V HN 0.559 nan 8.190 nan 0.000 0.445 428 E N 0.188 120.515 120.200 0.211 0.000 2.070 428 E HA -0.315 4.034 4.350 -0.001 0.000 0.197 428 E C 2.390 179.151 176.600 0.268 0.000 1.004 428 E CA 1.773 58.330 56.400 0.261 0.000 0.805 428 E CB -0.203 29.665 29.700 0.279 0.000 0.744 428 E HN 0.430 nan 8.360 nan 0.000 0.451 429 K N 0.934 121.527 120.400 0.321 0.000 2.026 429 K HA -0.197 4.122 4.320 -0.001 0.000 0.208 429 K C 2.124 178.680 176.600 -0.073 0.000 1.048 429 K CA 1.508 57.878 56.287 0.138 0.000 0.929 429 K CB -0.196 32.298 32.500 -0.011 0.000 0.713 429 K HN 0.121 nan 8.250 nan 0.000 0.439 430 R N 0.256 120.734 120.500 -0.036 0.000 2.081 430 R HA -0.076 4.263 4.340 -0.001 0.000 0.235 430 R C 2.448 178.667 176.300 -0.136 0.000 1.131 430 R CA 1.358 57.400 56.100 -0.098 0.000 0.960 430 R CB -0.385 29.895 30.300 -0.034 0.000 0.856 430 R HN 0.037 nan 8.270 nan 0.000 0.436 431 V N 1.770 121.632 119.914 -0.088 0.000 2.261 431 V HA -0.252 3.867 4.120 -0.001 0.000 0.246 431 V C 2.415 178.338 176.094 -0.286 0.000 1.047 431 V CA 1.731 63.931 62.300 -0.166 0.000 1.015 431 V CB -0.516 31.242 31.823 -0.109 0.000 0.642 431 V HN 0.292 nan 8.190 nan 0.000 0.446 432 L N 1.084 122.173 121.223 -0.223 0.000 2.081 432 L HA -0.217 4.123 4.340 -0.001 0.000 0.212 432 L C 2.644 179.359 176.870 -0.258 0.000 1.080 432 L CA 2.000 56.722 54.840 -0.197 0.000 0.754 432 L CB -0.748 41.335 42.059 0.041 0.000 0.893 432 L HN 0.607 nan 8.230 nan 0.000 0.433 433 S N -0.247 115.187 115.700 -0.443 0.000 2.537 433 S HA -0.155 4.314 4.470 -0.001 0.000 0.240 433 S C 1.605 176.008 174.600 -0.328 0.000 0.981 433 S CA 1.008 58.678 58.200 -0.883 0.000 0.948 433 S CB -0.345 62.089 63.200 -1.278 0.000 0.759 433 S HN 0.600 nan 8.310 nan 0.000 0.531 434 L N -1.481 119.583 121.223 -0.265 0.000 2.858 434 L HA 0.621 4.960 4.340 -0.001 0.000 0.251 434 L C 1.956 178.566 176.870 -0.433 0.000 1.149 434 L CA 0.486 55.145 54.840 -0.303 0.000 0.955 434 L CB -0.244 41.686 42.059 -0.215 0.000 1.289 434 L HN 0.252 nan 8.230 nan 0.000 0.542 435 A N 1.152 123.782 122.820 -0.317 0.000 2.014 435 A HA -0.147 4.173 4.320 -0.001 0.000 0.218 435 A C 1.986 179.338 177.584 -0.386 0.000 1.163 435 A CA 1.147 53.027 52.037 -0.261 0.000 0.652 435 A CB -0.894 18.006 19.000 -0.165 0.000 0.808 435 A HN 0.847 nan 8.150 nan 0.000 0.449 436 W N 0.471 121.511 121.300 -0.434 0.000 2.387 436 W HA -0.123 4.536 4.660 -0.001 0.000 0.272 436 W C 0.829 176.980 176.519 -0.613 0.000 1.224 436 W CA 1.022 57.843 57.345 -0.872 0.000 1.210 436 W CB -0.737 28.438 29.460 -0.475 0.000 1.125 436 W HN 0.478 nan 8.180 nan 0.000 0.572 437 E N -0.246 119.340 120.200 -1.023 0.000 2.347 437 E HA -0.143 4.206 4.350 -0.001 0.000 0.196 437 E C -0.100 176.115 176.600 -0.642 0.000 1.008 437 E CA 0.755 56.619 56.400 -0.894 0.000 0.852 437 E CB -0.155 29.023 29.700 -0.871 0.000 0.783 437 E HN 0.215 nan 8.360 nan 0.000 0.505 438 H N -0.423 118.146 119.070 -0.834 0.000 2.529 438 H HA 0.123 4.678 4.556 -0.001 0.000 0.348 438 H C -1.911 173.212 175.328 -0.342 0.000 1.079 438 H CA -2.258 53.307 56.048 -0.804 0.000 1.198 438 H CB 1.777 30.700 29.762 -1.398 0.000 1.521 438 H HN -0.233 nan 8.280 nan 0.000 0.514 439 P HA -0.119 nan 4.420 nan 0.000 0.222 439 P C 0.145 177.114 177.300 -0.551 0.000 1.147 439 P CA 1.008 63.679 63.100 -0.714 0.000 0.790 439 P CB 0.240 31.254 31.700 -1.144 0.000 0.780 440 F N -0.699 119.212 119.950 -0.066 0.000 2.641 440 F HA 0.306 4.832 4.527 -0.001 0.000 0.302 440 F C 1.131 176.991 175.800 0.101 0.000 1.098 440 F CA -0.494 57.541 58.000 0.059 0.000 1.318 440 F CB -0.388 38.681 39.000 0.115 0.000 1.035 440 F HN -0.233 nan 8.300 nan 0.000 0.551 441 L N -0.550 120.804 121.223 0.218 0.000 2.334 441 L HA 0.399 4.738 4.340 -0.001 0.000 0.273 441 L C 0.635 177.601 176.870 0.161 0.000 1.013 441 L CA -0.798 54.183 54.840 0.236 0.000 0.816 441 L CB 1.693 43.861 42.059 0.181 0.000 1.278 441 L HN -0.270 nan 8.230 nan 0.000 0.431 442 T N 0.999 115.704 114.554 0.252 0.000 2.793 442 T HA 0.082 4.431 4.350 -0.001 0.000 0.289 442 T C -0.080 174.769 174.700 0.248 0.000 0.956 442 T CA 0.141 62.356 62.100 0.192 0.000 1.177 442 T CB -0.576 68.457 68.868 0.276 0.000 0.897 442 T HN 0.338 nan 8.240 nan 0.000 0.533 443 H N 3.598 122.707 119.070 0.065 0.000 2.610 443 H HA 0.312 4.868 4.556 -0.001 0.000 0.336 443 H C 0.388 175.694 175.328 -0.037 0.000 1.087 443 H CA -0.880 55.145 56.048 -0.038 0.000 1.405 443 H CB 0.869 30.528 29.762 -0.171 0.000 1.460 443 H HN 0.306 nan 8.280 nan 0.000 0.538 444 M N 4.225 123.892 119.600 0.112 0.000 2.268 444 M HA 0.119 4.598 4.480 -0.001 0.000 0.344 444 M C -0.796 175.561 176.300 0.095 0.000 1.106 444 M CA -0.351 55.051 55.300 0.171 0.000 1.010 444 M CB 0.611 33.343 32.600 0.220 0.000 1.649 444 M HN 0.631 nan 8.290 nan 0.000 0.443 445 F N 2.814 122.949 119.950 0.308 0.000 2.188 445 F HA 0.079 4.605 4.527 -0.001 0.000 0.289 445 F C 1.225 177.128 175.800 0.172 0.000 1.082 445 F CA 0.484 58.608 58.000 0.208 0.000 1.282 445 F CB 0.074 39.144 39.000 0.116 0.000 1.060 445 F HN 0.728 nan 8.300 nan 0.000 0.493 446 C N -1.288 118.241 119.300 0.381 0.000 3.288 446 C HA 0.758 5.217 4.460 -0.001 0.000 0.318 446 C C -0.436 174.723 174.990 0.282 0.000 1.356 446 C CA -0.872 58.326 59.018 0.301 0.000 1.359 446 C CB 1.129 28.966 27.740 0.162 0.000 1.688 446 C HN 0.343 nan 8.230 nan 0.000 0.467 447 T N -0.277 114.379 114.554 0.170 0.000 2.863 447 T HA 0.882 5.231 4.350 -0.001 0.000 0.285 447 T C -0.848 173.945 174.700 0.155 0.000 1.009 447 T CA -0.370 61.667 62.100 -0.105 0.000 0.989 447 T CB 1.512 69.851 68.868 -0.881 0.000 1.004 447 T HN 1.795 nan 8.240 nan 0.000 0.455 448 F N -0.434 119.635 119.950 0.198 0.000 2.662 448 F HA 0.769 5.296 4.527 -0.001 0.000 0.312 448 F C -0.953 175.091 175.800 0.406 0.000 1.113 448 F CA -1.316 56.851 58.000 0.278 0.000 0.951 448 F CB 1.788 40.891 39.000 0.172 0.000 1.344 448 F HN 0.841 nan 8.300 nan 0.000 0.462 449 Q N 0.724 120.767 119.800 0.405 0.000 2.413 449 Q HA 0.762 5.102 4.340 -0.001 0.000 0.276 449 Q C -1.248 174.876 176.000 0.207 0.000 1.099 449 Q CA -0.757 55.114 55.803 0.113 0.000 0.814 449 Q CB 2.676 31.371 28.738 -0.072 0.000 1.379 449 Q HN 0.939 nan 8.270 nan 0.000 0.436 450 T N -2.216 112.393 114.554 0.092 0.000 2.819 450 T HA 0.320 4.669 4.350 -0.001 0.000 0.271 450 T C 0.881 175.590 174.700 0.015 0.000 0.986 450 T CA -0.546 61.621 62.100 0.112 0.000 0.989 450 T CB 1.123 70.093 68.868 0.168 0.000 1.396 450 T HN 0.765 nan 8.240 nan 0.000 0.597 451 K N 0.225 120.644 120.400 0.032 0.000 2.057 451 K HA -0.108 4.211 4.320 -0.001 0.000 0.207 451 K C 1.892 178.475 176.600 -0.028 0.000 1.049 451 K CA 1.743 58.039 56.287 0.014 0.000 0.931 451 K CB -0.069 32.451 32.500 0.033 0.000 0.714 451 K HN 0.681 nan 8.250 nan 0.000 0.440 452 E N -0.534 119.640 120.200 -0.042 0.000 2.389 452 E HA 0.065 4.414 4.350 -0.001 0.000 0.199 452 E C -0.200 176.283 176.600 -0.195 0.000 0.978 452 E CA -0.095 56.261 56.400 -0.073 0.000 0.912 452 E CB 0.496 30.194 29.700 -0.004 0.000 0.907 452 E HN 0.280 nan 8.360 nan 0.000 0.494 453 N N 0.867 119.391 118.700 -0.293 0.000 2.335 453 N HA 0.399 5.138 4.740 -0.001 0.000 0.304 453 N C -0.865 174.155 175.510 -0.816 0.000 1.135 453 N CA -0.374 52.319 53.050 -0.594 0.000 0.817 453 N CB 2.266 40.226 38.487 -0.879 0.000 1.294 453 N HN -0.089 nan 8.380 nan 0.000 0.497 454 L N 1.491 122.133 121.223 -0.968 0.000 2.341 454 L HA 0.559 4.898 4.340 -0.001 0.000 0.278 454 L C -1.091 175.279 176.870 -0.832 0.000 1.005 454 L CA -0.671 53.575 54.840 -0.990 0.000 0.818 454 L CB 0.797 42.207 42.059 -1.082 0.000 1.259 454 L HN 0.359 nan 8.230 nan 0.000 0.418 455 F N 2.355 122.092 119.950 -0.355 0.000 2.520 455 F HA 0.576 5.103 4.527 -0.001 0.000 0.322 455 F C -0.516 175.171 175.800 -0.189 0.000 1.103 455 F CA -0.578 57.215 58.000 -0.345 0.000 0.926 455 F CB 1.690 40.055 39.000 -1.058 0.000 1.154 455 F HN 0.092 nan 8.300 nan 0.000 0.453 456 F N 2.219 122.265 119.950 0.161 0.000 2.460 456 F HA 0.537 5.063 4.527 -0.001 0.000 0.341 456 F C -0.432 175.470 175.800 0.171 0.000 1.130 456 F CA -1.329 56.773 58.000 0.170 0.000 0.962 456 F CB 1.473 40.593 39.000 0.200 0.000 1.171 456 F HN 0.015 nan 8.300 nan 0.000 0.436 457 V N 5.573 125.690 119.914 0.339 0.000 2.334 457 V HA 0.354 4.473 4.120 -0.001 0.000 0.267 457 V C 0.175 176.560 176.094 0.485 0.000 1.040 457 V CA -0.343 62.122 62.300 0.276 0.000 0.866 457 V CB 0.477 32.358 31.823 0.096 0.000 1.019 457 V HN 0.600 nan 8.190 nan 0.000 0.468 458 M N 3.532 123.452 119.600 0.533 0.000 2.644 458 M HA 0.454 4.933 4.480 -0.001 0.000 0.316 458 M C 0.270 177.045 176.300 0.791 0.000 1.200 458 M CA -0.753 54.896 55.300 0.582 0.000 0.944 458 M CB 1.820 34.660 32.600 0.400 0.000 1.691 458 M HN 0.823 nan 8.290 nan 0.000 0.471 459 E N 1.165 121.807 120.200 0.737 0.000 2.414 459 E HA 0.005 4.355 4.350 -0.001 0.000 0.263 459 E C -1.420 175.435 176.600 0.425 0.000 1.000 459 E CA -0.134 56.654 56.400 0.646 0.000 0.914 459 E CB 0.396 30.360 29.700 0.441 0.000 0.948 459 E HN 0.496 nan 8.360 nan 0.000 0.444 460 Y N 4.455 124.879 120.300 0.207 0.000 2.365 460 Y HA 0.339 4.888 4.550 -0.001 0.000 0.340 460 Y C -1.268 174.680 175.900 0.081 0.000 1.016 460 Y CA -1.012 57.171 58.100 0.138 0.000 1.196 460 Y CB 0.530 39.066 38.460 0.126 0.000 1.167 460 Y HN 0.513 nan 8.280 nan 0.000 0.509 461 L N 6.954 127.942 121.223 -0.392 0.000 2.319 461 L HA 0.370 4.709 4.340 -0.001 0.000 0.281 461 L C 0.443 176.985 176.870 -0.545 0.000 1.005 461 L CA -0.446 54.163 54.840 -0.385 0.000 0.828 461 L CB 1.390 43.378 42.059 -0.119 0.000 1.227 461 L HN 0.624 nan 8.230 nan 0.000 0.415 462 N N 1.569 119.945 118.700 -0.539 0.000 2.220 462 N HA 0.060 4.799 4.740 -0.001 0.000 0.195 462 N C 1.501 176.924 175.510 -0.145 0.000 1.123 462 N CA 0.529 53.326 53.050 -0.422 0.000 0.874 462 N CB 0.853 39.088 38.487 -0.420 0.000 0.995 462 N HN 0.744 nan 8.380 nan 0.000 0.498 463 G N -0.466 108.291 108.800 -0.071 0.000 2.679 463 G HA2 0.312 4.271 3.960 -0.001 0.000 0.212 463 G HA3 0.312 4.271 3.960 -0.001 0.000 0.212 463 G C 0.584 175.632 174.900 0.246 0.000 1.137 463 G CA 0.402 45.548 45.100 0.077 0.000 0.787 463 G HN 0.517 nan 8.290 nan 0.000 0.534 464 G N 0.351 109.207 108.800 0.095 0.000 2.705 464 G HA2 -0.037 3.922 3.960 -0.001 0.000 0.686 464 G HA3 -0.037 3.922 3.960 -0.001 0.000 0.686 464 G C -0.440 174.542 174.900 0.137 0.000 1.285 464 G CA -0.192 44.930 45.100 0.037 0.000 0.800 464 G HN 0.615 nan 8.290 nan 0.000 0.611 465 D N 0.975 121.411 120.400 0.059 0.000 2.329 465 D HA 0.279 4.918 4.640 -0.001 0.000 0.246 465 D C 1.827 178.261 176.300 0.223 0.000 1.111 465 D CA -0.690 53.376 54.000 0.110 0.000 0.941 465 D CB 1.196 42.027 40.800 0.051 0.000 1.169 465 D HN 0.362 nan 8.370 nan 0.000 0.441 466 L N -0.079 121.259 121.223 0.192 0.000 2.191 466 L HA -0.208 4.131 4.340 -0.001 0.000 0.212 466 L C 2.510 179.547 176.870 0.279 0.000 1.103 466 L CA 1.004 56.017 54.840 0.288 0.000 0.769 466 L CB -0.416 41.767 42.059 0.207 0.000 0.908 466 L HN 0.476 nan 8.230 nan 0.000 0.438 467 M N -0.572 119.132 119.600 0.173 0.000 2.099 467 M HA -0.248 4.231 4.480 -0.001 0.000 0.262 467 M C 2.240 178.598 176.300 0.097 0.000 1.067 467 M CA 1.801 57.173 55.300 0.120 0.000 1.124 467 M CB -0.649 32.018 32.600 0.111 0.000 1.353 467 M HN 0.193 nan 8.290 nan 0.000 0.410 468 Y N -0.068 120.221 120.300 -0.020 0.000 2.128 468 Y HA -0.308 4.241 4.550 -0.001 0.000 0.284 468 Y C 2.283 178.125 175.900 -0.098 0.000 1.154 468 Y CA 2.336 60.378 58.100 -0.096 0.000 1.149 468 Y CB -0.693 37.650 38.460 -0.195 0.000 0.976 468 Y HN 0.396 nan 8.280 nan 0.000 0.505 469 H N -0.388 118.679 119.070 -0.005 0.000 2.423 469 H HA -0.114 4.441 4.556 -0.001 0.000 0.297 469 H C 2.418 177.719 175.328 -0.045 0.000 1.075 469 H CA 1.766 57.775 56.048 -0.066 0.000 1.342 469 H CB -0.271 29.553 29.762 0.103 0.000 1.395 469 H HN 0.461 nan 8.280 nan 0.000 0.530 470 I N 0.742 121.324 120.570 0.020 0.000 2.761 470 I HA -0.174 3.996 4.170 -0.001 0.000 0.261 470 I C 1.845 177.838 176.117 -0.207 0.000 1.198 470 I CA 0.608 61.721 61.300 -0.312 0.000 1.482 470 I CB 0.064 37.727 38.000 -0.562 0.000 1.100 470 I HN 0.179 nan 8.210 nan 0.000 0.445 471 Q N -0.243 119.458 119.800 -0.165 0.000 2.224 471 Q HA -0.131 4.208 4.340 -0.001 0.000 0.203 471 Q C 2.208 178.113 176.000 -0.159 0.000 0.970 471 Q CA 1.694 57.426 55.803 -0.118 0.000 0.865 471 Q CB 0.124 28.803 28.738 -0.098 0.000 0.922 471 Q HN 0.456 nan 8.270 nan 0.000 0.445 472 S N 0.184 115.729 115.700 -0.258 0.000 2.357 472 S HA -0.113 4.357 4.470 -0.001 0.000 0.221 472 S C 2.112 176.474 174.600 -0.397 0.000 1.031 472 S CA 1.246 59.288 58.200 -0.263 0.000 0.982 472 S CB -0.101 62.962 63.200 -0.229 0.000 0.853 472 S HN 0.669 nan 8.310 nan 0.000 0.458 473 C N -0.132 118.953 119.300 -0.359 0.000 2.906 473 C HA 0.486 4.945 4.460 -0.001 0.000 0.274 473 C C 1.017 175.732 174.990 -0.458 0.000 1.257 473 C CA -0.321 58.458 59.018 -0.398 0.000 1.695 473 C CB -1.092 26.558 27.740 -0.149 0.000 1.958 473 C HN 0.615 nan 8.230 nan 0.000 0.619 474 H N 0.210 119.201 119.070 -0.131 0.000 4.723 474 H HA -0.161 4.394 4.556 -0.001 0.000 0.103 474 H C 0.087 175.303 175.328 -0.187 0.000 0.619 474 H CA 2.224 58.191 56.048 -0.135 0.000 1.203 474 H CB -1.361 28.345 29.762 -0.093 0.000 0.604 474 H HN 0.681 nan 8.280 nan 0.000 0.623 475 K N -0.433 119.880 120.400 -0.146 0.000 2.572 475 K HA 0.401 4.721 4.320 -0.001 0.000 0.263 475 K C -1.289 175.215 176.600 -0.159 0.000 0.932 475 K CA -0.531 55.650 56.287 -0.177 0.000 0.838 475 K CB 1.743 34.207 32.500 -0.059 0.000 1.366 475 K HN -0.143 nan 8.250 nan 0.000 0.425 476 F N 2.323 122.268 119.950 -0.007 0.000 2.410 476 F HA 0.141 4.668 4.527 -0.001 0.000 0.348 476 F C 0.775 176.540 175.800 -0.057 0.000 1.106 476 F CA -1.192 56.782 58.000 -0.043 0.000 1.163 476 F CB 0.400 39.399 39.000 -0.002 0.000 1.129 476 F HN 0.528 nan 8.300 nan 0.000 0.516 477 D N 1.621 122.090 120.400 0.115 0.000 2.390 477 D HA -0.007 4.632 4.640 -0.001 0.000 0.236 477 D C 1.249 177.562 176.300 0.022 0.000 1.189 477 D CA -0.363 53.649 54.000 0.020 0.000 0.887 477 D CB 0.762 41.549 40.800 -0.022 0.000 1.198 477 D HN 0.468 nan 8.370 nan 0.000 0.444 478 L N 1.766 122.995 121.223 0.011 0.000 2.042 478 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 478 L C 2.040 178.905 176.870 -0.007 0.000 1.076 478 L CA 1.833 56.684 54.840 0.018 0.000 0.749 478 L CB -0.722 41.348 42.059 0.017 0.000 0.893 478 L HN 0.577 nan 8.230 nan 0.000 0.432 479 S N -0.631 115.048 115.700 -0.035 0.000 2.368 479 S HA -0.193 4.276 4.470 -0.001 0.000 0.225 479 S C 2.058 176.600 174.600 -0.097 0.000 1.030 479 S CA 1.397 59.566 58.200 -0.051 0.000 0.999 479 S CB -0.414 62.744 63.200 -0.071 0.000 0.844 479 S HN 0.470 nan 8.310 nan 0.000 0.459 480 R N 1.278 121.670 120.500 -0.180 0.000 2.073 480 R HA -0.064 4.275 4.340 -0.001 0.000 0.234 480 R C 2.405 178.402 176.300 -0.504 0.000 1.134 480 R CA 1.356 57.206 56.100 -0.417 0.000 0.952 480 R CB -0.519 29.522 30.300 -0.431 0.000 0.850 480 R HN 0.377 nan 8.270 nan 0.000 0.433 481 A N -0.010 122.722 122.820 -0.147 0.000 1.902 481 A HA -0.136 4.183 4.320 -0.001 0.000 0.217 481 A C 2.156 179.807 177.584 0.112 0.000 1.181 481 A CA 2.055 54.137 52.037 0.075 0.000 0.623 481 A CB -0.823 18.287 19.000 0.183 0.000 0.818 481 A HN 0.474 nan 8.150 nan 0.000 0.443 482 T N -1.008 113.598 114.554 0.086 0.000 2.821 482 T HA -0.083 4.266 4.350 -0.001 0.000 0.267 482 T C 1.597 176.440 174.700 0.239 0.000 1.046 482 T CA 1.392 63.601 62.100 0.181 0.000 1.139 482 T CB -0.368 68.556 68.868 0.093 0.000 0.871 482 T HN 0.491 nan 8.240 nan 0.000 0.454 483 F N 1.160 121.076 119.950 -0.056 0.000 2.102 483 F HA -0.158 4.368 4.527 -0.001 0.000 0.298 483 F C 2.005 177.805 175.800 0.000 0.000 1.105 483 F CA 1.202 59.139 58.000 -0.104 0.000 1.239 483 F CB -0.405 38.449 39.000 -0.242 0.000 0.991 483 F HN 0.096 nan 8.300 nan 0.000 0.474 484 Y N 0.628 120.967 120.300 0.066 0.000 2.181 484 Y HA -0.129 4.420 4.550 -0.001 0.000 0.288 484 Y C 2.680 178.591 175.900 0.019 0.000 1.146 484 Y CA 0.634 58.712 58.100 -0.036 0.000 1.164 484 Y CB -1.751 36.734 38.460 0.041 0.000 0.982 484 Y HN 0.186 nan 8.280 nan 0.000 0.515 485 A N 0.035 123.064 122.820 0.349 0.000 1.902 485 A HA -0.104 4.216 4.320 -0.001 0.000 0.217 485 A C 2.531 180.366 177.584 0.418 0.000 1.181 485 A CA 1.993 54.346 52.037 0.526 0.000 0.623 485 A CB -1.144 18.225 19.000 0.615 0.000 0.818 485 A HN 0.384 nan 8.150 nan 0.000 0.443 486 A N -0.213 122.688 122.820 0.135 0.000 1.898 486 A HA -0.149 4.170 4.320 -0.001 0.000 0.216 486 A C 1.941 179.431 177.584 -0.156 0.000 1.181 486 A CA 1.524 53.441 52.037 -0.199 0.000 0.620 486 A CB -0.503 18.150 19.000 -0.578 0.000 0.819 486 A HN 0.619 nan 8.150 nan 0.000 0.442 487 E N -0.282 119.681 120.200 -0.394 0.000 2.077 487 E HA -0.153 4.197 4.350 -0.001 0.000 0.193 487 E C 1.916 178.343 176.600 -0.288 0.000 0.989 487 E CA 1.220 57.229 56.400 -0.653 0.000 0.800 487 E CB -0.323 28.686 29.700 -1.152 0.000 0.746 487 E HN 0.708 nan 8.360 nan 0.000 0.452 488 I N 1.097 121.622 120.570 -0.075 0.000 2.226 488 I HA -0.281 3.888 4.170 -0.001 0.000 0.245 488 I C 2.423 178.533 176.117 -0.011 0.000 1.100 488 I CA 1.012 62.339 61.300 0.046 0.000 1.374 488 I CB -0.249 37.904 38.000 0.254 0.000 1.057 488 I HN 0.076 nan 8.210 nan 0.000 0.413 489 I N 0.488 121.051 120.570 -0.011 0.000 2.194 489 I HA -0.337 3.832 4.170 -0.001 0.000 0.246 489 I C 2.475 178.617 176.117 0.043 0.000 1.093 489 I CA 1.616 62.895 61.300 -0.035 0.000 1.355 489 I CB -0.279 37.688 38.000 -0.054 0.000 1.046 489 I HN 0.218 nan 8.210 nan 0.000 0.413 490 L N 0.028 121.337 121.223 0.143 0.000 2.017 490 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 490 L C 2.669 179.587 176.870 0.080 0.000 1.073 490 L CA 1.641 56.627 54.840 0.244 0.000 0.745 490 L CB -1.155 41.219 42.059 0.526 0.000 0.894 490 L HN 0.333 nan 8.230 nan 0.000 0.432 491 G N -0.103 108.752 108.800 0.091 0.000 2.418 491 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.217 491 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.217 491 G C 1.635 176.394 174.900 -0.234 0.000 1.158 491 G CA 0.489 45.508 45.100 -0.135 0.000 0.771 491 G HN 0.200 nan 8.290 nan 0.000 0.545 492 L N -0.247 120.805 121.223 -0.285 0.000 2.027 492 L HA -0.107 4.232 4.340 -0.001 0.000 0.206 492 L C 3.188 179.646 176.870 -0.686 0.000 1.074 492 L CA 1.179 55.680 54.840 -0.565 0.000 0.745 492 L CB -0.474 41.136 42.059 -0.748 0.000 0.898 492 L HN 0.279 nan 8.230 nan 0.000 0.433 493 Q N -0.843 118.796 119.800 -0.269 0.000 2.124 493 Q HA -0.249 4.090 4.340 -0.001 0.000 0.202 493 Q C 2.115 178.039 176.000 -0.126 0.000 0.977 493 Q CA 1.821 57.572 55.803 -0.086 0.000 0.850 493 Q CB -0.225 28.535 28.738 0.037 0.000 0.901 493 Q HN 0.422 nan 8.270 nan 0.000 0.429 494 F N 1.201 120.955 119.950 -0.327 0.000 2.102 494 F HA -0.205 4.322 4.527 -0.001 0.000 0.298 494 F C 1.791 177.425 175.800 -0.276 0.000 1.105 494 F CA 1.218 59.016 58.000 -0.338 0.000 1.239 494 F CB -0.208 38.407 39.000 -0.641 0.000 0.991 494 F HN -0.052 nan 8.300 nan 0.000 0.474 495 L N -0.168 120.880 121.223 -0.291 0.000 2.012 495 L HA -0.311 4.029 4.340 -0.001 0.000 0.210 495 L C 2.575 179.307 176.870 -0.229 0.000 1.073 495 L CA 2.149 56.817 54.840 -0.287 0.000 0.748 495 L CB -1.163 40.800 42.059 -0.160 0.000 0.891 495 L HN 0.283 nan 8.230 nan 0.000 0.431 496 H N -1.067 117.896 119.070 -0.178 0.000 2.353 496 H HA -0.156 4.399 4.556 -0.001 0.000 0.300 496 H C 2.542 177.732 175.328 -0.231 0.000 1.090 496 H CA 1.217 57.157 56.048 -0.180 0.000 1.327 496 H CB -0.064 29.600 29.762 -0.164 0.000 1.383 496 H HN 0.432 nan 8.280 nan 0.000 0.508 497 S N 0.892 116.500 115.700 -0.153 0.000 2.440 497 S HA -0.117 4.352 4.470 -0.001 0.000 0.238 497 S C 1.635 176.083 174.600 -0.253 0.000 1.010 497 S CA 0.984 59.065 58.200 -0.199 0.000 0.972 497 S CB -0.004 63.069 63.200 -0.213 0.000 0.774 497 S HN 0.273 nan 8.310 nan 0.000 0.501 498 K N 0.849 121.041 120.400 -0.347 0.000 2.417 498 K HA 0.244 4.563 4.320 -0.001 0.000 0.196 498 K C 1.230 177.720 176.600 -0.183 0.000 1.023 498 K CA 0.553 56.648 56.287 -0.321 0.000 1.122 498 K CB -0.183 32.026 32.500 -0.485 0.000 0.850 498 K HN 0.598 nan 8.250 nan 0.000 0.521 499 G N 2.130 110.853 108.800 -0.129 0.000 2.176 499 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.252 499 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.252 499 G C 0.002 174.886 174.900 -0.027 0.000 1.024 499 G CA -0.014 45.044 45.100 -0.070 0.000 0.755 499 G HN 0.293 nan 8.290 nan 0.000 0.507 500 I N 0.239 120.808 120.570 -0.003 0.000 2.377 500 I HA 0.486 4.655 4.170 -0.001 0.000 0.293 500 I C 0.333 176.569 176.117 0.199 0.000 0.987 500 I CA -1.191 60.148 61.300 0.065 0.000 1.185 500 I CB 2.038 40.058 38.000 0.033 0.000 1.341 500 I HN -0.105 nan 8.210 nan 0.000 0.455 501 V N 6.485 126.512 119.914 0.188 0.000 2.370 501 V HA 0.097 4.216 4.120 -0.001 0.000 0.283 501 V C 0.299 176.544 176.094 0.252 0.000 1.023 501 V CA -0.382 62.063 62.300 0.242 0.000 0.857 501 V CB 1.239 33.169 31.823 0.178 0.000 0.985 501 V HN 0.695 nan 8.190 nan 0.000 0.443 502 Y N 4.970 125.360 120.300 0.150 0.000 2.206 502 Y HA -0.018 4.531 4.550 -0.001 0.000 0.292 502 Y C 1.979 177.922 175.900 0.070 0.000 1.123 502 Y CA 1.569 59.739 58.100 0.116 0.000 1.142 502 Y CB 0.092 38.599 38.460 0.078 0.000 1.006 502 Y HN 0.683 nan 8.280 nan 0.000 0.518 503 R N -1.258 119.215 120.500 -0.044 0.000 3.862 503 R HA -0.252 4.087 4.340 -0.001 0.000 0.470 503 R C 0.055 176.199 176.300 -0.260 0.000 0.879 503 R CA 1.353 57.380 56.100 -0.121 0.000 1.508 503 R CB -2.065 28.196 30.300 -0.064 0.000 2.170 503 R HN 0.365 nan 8.270 nan 0.000 0.496 504 D N 0.755 120.794 120.400 -0.601 0.000 2.593 504 D HA 0.253 4.892 4.640 -0.001 0.000 0.241 504 D C -0.124 176.039 176.300 -0.229 0.000 1.257 504 D CA -0.139 53.576 54.000 -0.475 0.000 0.828 504 D CB 0.296 40.762 40.800 -0.556 0.000 1.049 504 D HN 0.120 nan 8.370 nan 0.000 0.490 505 L N 1.927 123.164 121.223 0.023 0.000 2.513 505 L HA 0.092 4.431 4.340 -0.001 0.000 0.272 505 L C 0.373 177.017 176.870 -0.376 0.000 1.187 505 L CA 0.782 55.685 54.840 0.104 0.000 0.895 505 L CB 0.114 42.296 42.059 0.205 0.000 1.147 505 L HN 0.151 nan 8.230 nan 0.000 0.483 506 K N 2.336 122.563 120.400 -0.289 0.000 2.625 506 K HA 0.219 4.538 4.320 -0.001 0.000 0.284 506 K C 0.046 176.624 176.600 -0.038 0.000 0.984 506 K CA -0.990 55.023 56.287 -0.458 0.000 0.865 506 K CB 0.887 33.046 32.500 -0.569 0.000 1.468 506 K HN 0.253 nan 8.250 nan 0.000 0.407 507 L N 0.861 122.151 121.223 0.112 0.000 2.079 507 L HA -0.226 4.113 4.340 -0.001 0.000 0.210 507 L C 1.087 178.010 176.870 0.088 0.000 1.081 507 L CA 2.016 56.939 54.840 0.138 0.000 0.752 507 L CB -0.543 41.623 42.059 0.179 0.000 0.896 507 L HN 0.737 nan 8.230 nan 0.000 0.433 508 D N -0.550 119.890 120.400 0.067 0.000 2.263 508 D HA -0.154 4.485 4.640 -0.001 0.000 0.208 508 D C 1.484 177.787 176.300 0.005 0.000 0.971 508 D CA 0.801 54.829 54.000 0.047 0.000 0.867 508 D CB -0.284 40.547 40.800 0.052 0.000 0.929 508 D HN 0.232 nan 8.370 nan 0.000 0.492 509 N N 0.015 118.711 118.700 -0.007 0.000 2.336 509 N HA 0.059 4.799 4.740 -0.001 0.000 0.189 509 N C -0.352 175.136 175.510 -0.037 0.000 1.113 509 N CA 0.132 53.164 53.050 -0.029 0.000 0.858 509 N CB 0.547 39.037 38.487 0.005 0.000 0.970 509 N HN 0.199 nan 8.380 nan 0.000 0.471 510 I N 1.825 122.387 120.570 -0.014 0.000 2.328 510 I HA 0.282 4.451 4.170 -0.001 0.000 0.287 510 I C 0.136 176.240 176.117 -0.021 0.000 1.012 510 I CA -0.409 60.873 61.300 -0.030 0.000 1.195 510 I CB 0.736 38.715 38.000 -0.035 0.000 1.350 510 I HN -0.220 nan 8.210 nan 0.000 0.464 511 L N 6.120 127.330 121.223 -0.022 0.000 2.375 511 L HA 0.560 4.899 4.340 -0.001 0.000 0.268 511 L C -0.124 176.749 176.870 0.005 0.000 1.058 511 L CA -0.830 54.011 54.840 0.001 0.000 0.803 511 L CB 1.789 43.842 42.059 -0.010 0.000 1.212 511 L HN 0.354 nan 8.230 nan 0.000 0.451 512 L N 0.899 122.149 121.223 0.046 0.000 2.322 512 L HA 0.346 4.685 4.340 -0.001 0.000 0.279 512 L C -0.182 176.717 176.870 0.047 0.000 1.036 512 L CA -0.952 53.923 54.840 0.057 0.000 0.807 512 L CB 1.355 43.469 42.059 0.092 0.000 1.226 512 L HN 0.509 nan 8.230 nan 0.000 0.433 513 D N 1.614 122.055 120.400 0.068 0.000 2.383 513 D HA -0.091 4.548 4.640 -0.001 0.000 0.233 513 D C 1.148 177.462 176.300 0.023 0.000 1.233 513 D CA 0.239 54.270 54.000 0.052 0.000 0.881 513 D CB 0.770 41.653 40.800 0.139 0.000 1.212 513 D HN 0.537 nan 8.370 nan 0.000 0.467 514 K N 0.555 120.950 120.400 -0.009 0.000 2.209 514 K HA -0.156 4.163 4.320 -0.001 0.000 0.204 514 K C 0.339 176.927 176.600 -0.020 0.000 1.048 514 K CA 1.255 57.526 56.287 -0.026 0.000 0.940 514 K CB 0.107 32.582 32.500 -0.041 0.000 0.729 514 K HN 0.262 nan 8.250 nan 0.000 0.451 515 D N 0.143 120.557 120.400 0.023 0.000 2.348 515 D HA 0.036 4.676 4.640 -0.001 0.000 0.211 515 D C 1.100 177.353 176.300 -0.078 0.000 0.998 515 D CA 1.150 55.153 54.000 0.005 0.000 0.873 515 D CB 0.763 41.636 40.800 0.122 0.000 0.925 515 D HN 0.576 nan 8.370 nan 0.000 0.524 516 G N 0.736 109.522 108.800 -0.023 0.000 2.184 516 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.206 516 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.206 516 G C -0.053 174.878 174.900 0.052 0.000 0.995 516 G CA -0.441 44.651 45.100 -0.014 0.000 0.651 516 G HN 0.396 nan 8.290 nan 0.000 0.511 517 H N 0.237 119.448 119.070 0.235 0.000 2.629 517 H HA 0.529 5.084 4.556 -0.001 0.000 0.357 517 H C 1.206 176.634 175.328 0.167 0.000 1.121 517 H CA 0.342 56.565 56.048 0.292 0.000 1.406 517 H CB 0.915 30.879 29.762 0.337 0.000 1.456 517 H HN 0.605 nan 8.280 nan 0.000 0.579 518 I N -0.213 120.473 120.570 0.194 0.000 2.638 518 I HA 0.280 4.449 4.170 -0.001 0.000 0.286 518 I C -0.573 175.631 176.117 0.145 0.000 1.088 518 I CA -0.328 60.998 61.300 0.044 0.000 1.397 518 I CB 0.788 38.719 38.000 -0.114 0.000 1.414 518 I HN 0.239 nan 8.210 nan 0.000 0.566 519 K N 7.311 127.754 120.400 0.072 0.000 2.579 519 K HA 0.488 4.808 4.320 -0.001 0.000 0.250 519 K C -0.917 175.700 176.600 0.029 0.000 0.952 519 K CA -0.409 55.926 56.287 0.080 0.000 0.857 519 K CB 1.817 34.346 32.500 0.048 0.000 1.123 519 K HN 0.690 nan 8.250 nan 0.000 0.433 520 I N 2.589 123.179 120.570 0.035 0.000 2.517 520 I HA 0.089 4.258 4.170 -0.001 0.000 0.285 520 I C 0.645 176.702 176.117 -0.099 0.000 1.106 520 I CA 0.036 61.280 61.300 -0.093 0.000 1.402 520 I CB 0.687 38.569 38.000 -0.198 0.000 1.399 520 I HN 0.503 nan 8.210 nan 0.000 0.535 521 A N 4.902 127.593 122.820 -0.215 0.000 2.350 521 A HA 0.582 4.901 4.320 -0.001 0.000 0.318 521 A C -0.300 177.017 177.584 -0.444 0.000 1.132 521 A CA -0.412 51.485 52.037 -0.232 0.000 0.811 521 A CB 1.140 20.075 19.000 -0.108 0.000 1.313 521 A HN 0.771 nan 8.150 nan 0.000 0.454 522 D N -1.094 119.087 120.400 -0.364 0.000 4.161 522 D HA -0.139 4.500 4.640 -0.001 0.000 0.246 522 D C -0.878 175.214 176.300 -0.345 0.000 1.064 522 D CA 0.640 54.497 54.000 -0.238 0.000 1.187 522 D CB -1.099 39.620 40.800 -0.135 0.000 0.871 522 D HN 0.427 nan 8.370 nan 0.000 0.413 523 F N 0.401 120.431 119.950 0.133 0.000 2.668 523 F HA 0.341 4.867 4.527 -0.001 0.000 0.297 523 F C 2.245 178.076 175.800 0.051 0.000 1.124 523 F CA 0.104 58.188 58.000 0.140 0.000 1.353 523 F CB 0.670 39.773 39.000 0.173 0.000 0.992 523 F HN 0.356 nan 8.300 nan 0.000 0.524 524 G N -0.130 108.725 108.800 0.092 0.000 2.509 524 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.218 524 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.218 524 G C 1.368 176.287 174.900 0.032 0.000 1.124 524 G CA 0.425 45.566 45.100 0.069 0.000 0.776 524 G HN 0.371 nan 8.290 nan 0.000 0.547 525 M N 0.249 119.825 119.600 -0.040 0.000 2.356 525 M HA 0.259 4.738 4.480 -0.001 0.000 0.262 525 M C 0.125 176.408 176.300 -0.028 0.000 1.097 525 M CA -0.511 54.755 55.300 -0.055 0.000 0.991 525 M CB 0.812 33.331 32.600 -0.134 0.000 1.450 525 M HN -0.021 nan 8.290 nan 0.000 0.495 526 C N 2.089 121.410 119.300 0.034 0.000 2.657 526 C HA 0.146 4.606 4.460 -0.001 0.000 0.420 526 C C 0.704 175.744 174.990 0.082 0.000 1.323 526 C CA -0.071 59.006 59.018 0.097 0.000 1.894 526 C CB -0.181 27.678 27.740 0.197 0.000 2.681 526 C HN 0.210 nan 8.230 nan 0.000 0.613 527 K N 2.617 123.068 120.400 0.085 0.000 2.274 527 K HA 0.392 4.711 4.320 -0.001 0.000 0.262 527 K C -0.108 176.518 176.600 0.045 0.000 0.961 527 K CA 0.030 56.350 56.287 0.054 0.000 0.833 527 K CB 0.626 33.148 32.500 0.038 0.000 1.102 527 K HN 0.726 nan 8.250 nan 0.000 0.436 528 E N 1.953 122.167 120.200 0.023 0.000 2.330 528 E HA 0.282 4.631 4.350 -0.001 0.000 0.256 528 E C -0.406 176.188 176.600 -0.011 0.000 1.146 528 E CA -0.773 55.630 56.400 0.005 0.000 0.945 528 E CB 0.499 30.200 29.700 0.001 0.000 1.182 528 E HN 0.596 nan 8.360 nan 0.000 0.480 529 N N 0.736 119.423 118.700 -0.023 0.000 2.727 529 N HA -0.177 4.562 4.740 -0.001 0.000 0.249 529 N C -0.496 174.995 175.510 -0.031 0.000 1.048 529 N CA 0.654 53.687 53.050 -0.029 0.000 0.714 529 N CB -0.523 37.949 38.487 -0.025 0.000 0.959 529 N HN 0.428 nan 8.380 nan 0.000 0.544 530 M N 0.215 119.798 119.600 -0.029 0.000 2.989 530 M HA 0.284 4.763 4.480 -0.001 0.000 0.307 530 M C 0.303 176.585 176.300 -0.029 0.000 1.224 530 M CA -0.088 55.198 55.300 -0.023 0.000 0.984 530 M CB -0.302 32.296 32.600 -0.003 0.000 1.264 530 M HN 0.107 nan 8.290 nan 0.000 0.525 531 L N -0.793 120.407 121.223 -0.038 0.000 2.360 531 L HA 0.767 5.106 4.340 -0.001 0.000 0.271 531 L C 1.481 178.334 176.870 -0.028 0.000 1.057 531 L CA -0.031 54.782 54.840 -0.045 0.000 0.803 531 L CB 0.970 42.998 42.059 -0.052 0.000 1.207 531 L HN 0.614 nan 8.230 nan 0.000 0.445 532 G N 1.152 109.937 108.800 -0.025 0.000 2.629 532 G HA2 -0.428 3.532 3.960 -0.001 0.000 0.313 532 G HA3 -0.428 3.532 3.960 -0.001 0.000 0.313 532 G C 0.794 175.695 174.900 0.001 0.000 1.217 532 G CA 0.687 45.780 45.100 -0.011 0.000 0.994 532 G HN 0.746 nan 8.290 nan 0.000 0.549 533 D N 1.582 121.979 120.400 -0.005 0.000 2.133 533 D HA 0.112 4.751 4.640 -0.001 0.000 0.195 533 D C 1.949 178.244 176.300 -0.008 0.000 0.997 533 D CA 1.843 55.840 54.000 -0.005 0.000 0.840 533 D CB -0.964 39.830 40.800 -0.011 0.000 0.947 533 D HN 1.193 nan 8.370 nan 0.000 0.452 534 A N 0.581 123.392 122.820 -0.015 0.000 2.566 534 A HA 0.130 4.450 4.320 -0.001 0.000 0.245 534 A C 0.364 177.923 177.584 -0.042 0.000 1.056 534 A CA 0.663 52.682 52.037 -0.030 0.000 0.757 534 A CB 0.107 19.087 19.000 -0.033 0.000 0.979 534 A HN 0.181 nan 8.150 nan 0.000 0.508 535 K N 0.588 120.944 120.400 -0.074 0.000 2.444 535 K HA 0.730 5.050 4.320 -0.001 0.000 0.252 535 K C -0.496 175.982 176.600 -0.204 0.000 0.993 535 K CA -0.599 55.611 56.287 -0.128 0.000 0.847 535 K CB 2.400 34.842 32.500 -0.097 0.000 1.340 535 K HN 0.709 nan 8.250 nan 0.000 0.446 536 T N -0.738 113.581 114.554 -0.391 0.000 2.812 536 T HA 0.304 4.653 4.350 -0.001 0.000 0.294 536 T C -0.520 173.789 174.700 -0.652 0.000 1.159 536 T CA -0.379 61.444 62.100 -0.461 0.000 1.008 536 T CB 1.433 70.051 68.868 -0.417 0.000 1.289 536 T HN 0.557 nan 8.240 nan 0.000 0.514 537 N N -0.083 118.403 118.700 -0.357 0.000 2.360 537 N HA 0.206 4.945 4.740 -0.001 0.000 0.211 537 N C -0.515 175.061 175.510 0.111 0.000 1.147 537 N CA 0.149 53.137 53.050 -0.102 0.000 0.866 537 N CB 0.378 38.838 38.487 -0.044 0.000 1.206 537 N HN 0.586 nan 8.380 nan 0.000 0.478 538 E N 0.084 120.349 120.200 0.108 0.000 2.502 538 E HA -0.022 4.328 4.350 -0.001 0.000 0.261 538 E C -0.695 176.068 176.600 0.272 0.000 0.974 538 E CA 0.157 56.670 56.400 0.190 0.000 0.936 538 E CB 0.227 30.009 29.700 0.137 0.000 0.926 538 E HN 0.116 nan 8.360 nan 0.000 0.459 539 F N 3.265 123.265 119.950 0.083 0.000 2.466 539 F HA 0.229 4.755 4.527 -0.001 0.000 0.363 539 F C -0.486 175.327 175.800 0.021 0.000 1.109 539 F CA -0.216 57.801 58.000 0.029 0.000 1.161 539 F CB 0.355 39.360 39.000 0.007 0.000 1.117 539 F HN 0.312 nan 8.300 nan 0.000 0.539 540 C N 4.323 123.478 119.300 -0.241 0.000 2.608 540 C HA 0.872 5.332 4.460 -0.001 0.000 0.325 540 C C 0.007 174.879 174.990 -0.197 0.000 1.147 540 C CA 0.090 59.046 59.018 -0.102 0.000 1.359 540 C CB 0.587 28.295 27.740 -0.054 0.000 1.912 540 C HN 1.211 nan 8.230 nan 0.000 0.466 541 G N 2.809 111.564 108.800 -0.074 0.000 2.392 541 G HA2 0.157 4.116 3.960 -0.001 0.000 0.677 541 G HA3 0.157 4.116 3.960 -0.001 0.000 0.677 541 G C -0.765 174.154 174.900 0.033 0.000 1.334 541 G CA -0.665 44.401 45.100 -0.057 0.000 0.961 541 G HN 0.714 nan 8.290 nan 0.000 0.616 542 T N 2.962 117.560 114.554 0.073 0.000 2.834 542 T HA 0.421 4.770 4.350 -0.001 0.000 0.298 542 T C -0.884 173.970 174.700 0.257 0.000 0.966 542 T CA -0.084 62.117 62.100 0.168 0.000 1.141 542 T CB 1.455 70.425 68.868 0.170 0.000 0.905 542 T HN 0.323 nan 8.240 nan 0.000 0.535 543 P HA -0.169 nan 4.420 nan 0.000 0.217 543 P C 1.204 178.682 177.300 0.297 0.000 1.158 543 P CA 1.074 64.363 63.100 0.314 0.000 0.887 543 P CB 0.152 32.010 31.700 0.263 0.000 0.792 544 D N -2.233 118.319 120.400 0.252 0.000 2.190 544 D HA -0.175 4.464 4.640 -0.001 0.000 0.200 544 D C 1.445 177.813 176.300 0.113 0.000 0.992 544 D CA 1.352 55.438 54.000 0.143 0.000 0.854 544 D CB -0.607 40.195 40.800 0.003 0.000 0.936 544 D HN 0.366 nan 8.370 nan 0.000 0.462 545 Y N -0.070 120.362 120.300 0.220 0.000 2.457 545 Y HA 0.273 4.823 4.550 -0.001 0.000 0.263 545 Y C 0.909 176.962 175.900 0.254 0.000 1.164 545 Y CA -0.392 57.867 58.100 0.265 0.000 1.274 545 Y CB 0.265 38.840 38.460 0.193 0.000 1.097 545 Y HN -0.158 nan 8.280 nan 0.000 0.523 546 I N 1.236 121.929 120.570 0.204 0.000 2.533 546 I HA 0.143 4.312 4.170 -0.001 0.000 0.284 546 I C 0.732 176.632 176.117 -0.361 0.000 1.109 546 I CA -0.568 60.670 61.300 -0.104 0.000 1.412 546 I CB 0.492 38.322 38.000 -0.282 0.000 1.396 546 I HN 0.061 nan 8.210 nan 0.000 0.543 547 A N 9.241 131.734 122.820 -0.545 0.000 2.425 547 A HA 0.259 4.578 4.320 -0.001 0.000 0.242 547 A C -1.418 175.571 177.584 -0.991 0.000 1.077 547 A CA -1.007 50.396 52.037 -1.055 0.000 0.781 547 A CB -0.214 18.431 19.000 -0.591 0.000 1.020 547 A HN 0.589 nan 8.150 nan 0.000 0.494 548 P HA -0.186 nan 4.420 nan 0.000 0.217 548 P C 1.206 178.205 177.300 -0.502 0.000 1.150 548 P CA 1.564 64.201 63.100 -0.771 0.000 0.832 548 P CB 0.000 31.253 31.700 -0.745 0.000 0.787 549 E N 0.471 120.409 120.200 -0.438 0.000 2.153 549 E HA -0.155 4.194 4.350 -0.001 0.000 0.194 549 E C 2.040 178.491 176.600 -0.250 0.000 0.988 549 E CA 1.110 57.352 56.400 -0.264 0.000 0.811 549 E CB -1.221 28.377 29.700 -0.169 0.000 0.746 549 E HN 0.282 nan 8.360 nan 0.000 0.466 550 I N 1.217 121.545 120.570 -0.403 0.000 2.202 550 I HA -0.247 3.922 4.170 -0.001 0.000 0.242 550 I C 2.727 178.660 176.117 -0.306 0.000 1.091 550 I CA 0.959 62.005 61.300 -0.422 0.000 1.368 550 I CB -0.314 37.263 38.000 -0.705 0.000 1.058 550 I HN 0.035 nan 8.210 nan 0.000 0.410 551 L N 0.323 121.306 121.223 -0.400 0.000 2.131 551 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 551 L C 2.226 178.996 176.870 -0.166 0.000 1.092 551 L CA 1.191 55.838 54.840 -0.321 0.000 0.759 551 L CB -0.521 41.227 42.059 -0.520 0.000 0.903 551 L HN 0.303 nan 8.230 nan 0.000 0.435 552 L N -0.066 121.055 121.223 -0.171 0.000 2.610 552 L HA 0.109 4.449 4.340 -0.001 0.000 0.232 552 L C 1.444 178.287 176.870 -0.045 0.000 1.149 552 L CA 0.436 55.215 54.840 -0.101 0.000 0.872 552 L CB -0.597 41.393 42.059 -0.115 0.000 0.992 552 L HN 0.464 nan 8.230 nan 0.000 0.447 553 G N -0.373 108.417 108.800 -0.017 0.000 2.179 553 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.257 553 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.257 553 G C 0.227 175.149 174.900 0.038 0.000 1.010 553 G CA -0.125 44.998 45.100 0.038 0.000 0.736 553 G HN 0.317 nan 8.290 nan 0.000 0.513 554 Q N -0.195 119.621 119.800 0.028 0.000 2.306 554 Q HA 0.409 4.749 4.340 -0.001 0.000 0.241 554 Q C 0.693 176.752 176.000 0.097 0.000 0.948 554 Q CA -0.252 55.574 55.803 0.037 0.000 0.886 554 Q CB 0.803 29.547 28.738 0.009 0.000 1.227 554 Q HN 0.452 nan 8.270 nan 0.000 0.457 555 K N 1.677 122.098 120.400 0.036 0.000 2.448 555 K HA 0.083 4.402 4.320 -0.001 0.000 0.278 555 K C -0.638 175.977 176.600 0.025 0.000 1.009 555 K CA 0.315 56.586 56.287 -0.026 0.000 0.995 555 K CB 0.212 32.676 32.500 -0.058 0.000 0.917 555 K HN 0.454 nan 8.250 nan 0.000 0.481 556 Y N 0.447 120.719 120.300 -0.046 0.000 2.605 556 Y HA 0.519 5.068 4.550 -0.001 0.000 0.343 556 Y C -0.389 175.487 175.900 -0.040 0.000 1.036 556 Y CA -1.396 56.670 58.100 -0.057 0.000 1.065 556 Y CB 1.010 39.421 38.460 -0.081 0.000 1.288 556 Y HN 0.649 nan 8.280 nan 0.000 0.481 557 N N -0.812 117.981 118.700 0.154 0.000 3.470 557 N HA 0.144 4.883 4.740 -0.001 0.000 0.361 557 N C 0.525 176.109 175.510 0.123 0.000 1.536 557 N CA -0.024 53.087 53.050 0.102 0.000 0.642 557 N CB -0.683 37.859 38.487 0.092 0.000 2.002 557 N HN 0.934 nan 8.380 nan 0.000 0.620 558 H N -1.986 117.051 119.070 -0.054 0.000 2.543 558 H HA 0.093 4.648 4.556 -0.001 0.000 0.286 558 H C 1.510 176.793 175.328 -0.075 0.000 1.037 558 H CA 1.154 57.045 56.048 -0.262 0.000 1.250 558 H CB -0.348 28.940 29.762 -0.791 0.000 1.373 558 H HN 0.492 nan 8.280 nan 0.000 0.580 559 S N 1.171 116.699 115.700 -0.287 0.000 2.402 559 S HA -0.263 4.206 4.470 -0.001 0.000 0.233 559 S C 2.248 176.921 174.600 0.123 0.000 1.030 559 S CA 1.565 59.748 58.200 -0.028 0.000 1.003 559 S CB -1.146 62.022 63.200 -0.053 0.000 0.813 559 S HN 0.548 nan 8.310 nan 0.000 0.477 560 V N -0.003 119.936 119.914 0.043 0.000 2.515 560 V HA -0.094 4.026 4.120 -0.001 0.000 0.250 560 V C 1.985 178.159 176.094 0.133 0.000 1.058 560 V CA 2.038 64.353 62.300 0.025 0.000 1.064 560 V CB -1.046 30.647 31.823 -0.217 0.000 0.675 560 V HN 0.218 nan 8.190 nan 0.000 0.461 561 D N -0.082 120.357 120.400 0.065 0.000 2.178 561 D HA -0.119 4.520 4.640 -0.001 0.000 0.202 561 D C 1.782 178.091 176.300 0.014 0.000 0.974 561 D CA 1.704 55.713 54.000 0.015 0.000 0.841 561 D CB -0.312 40.449 40.800 -0.065 0.000 0.953 561 D HN 0.744 nan 8.370 nan 0.000 0.478 562 W N 0.160 121.636 121.300 0.294 0.000 2.436 562 W HA -0.029 4.631 4.660 -0.002 0.000 0.284 562 W C 2.378 179.097 176.519 0.333 0.000 1.225 562 W CA -0.357 57.162 57.345 0.290 0.000 1.271 562 W CB -0.366 29.201 29.460 0.180 0.000 1.114 562 W HN 0.038 nan 8.180 nan 0.000 0.559 563 W N 1.169 122.676 121.300 0.346 0.000 2.354 563 W HA -0.222 4.437 4.660 -0.002 0.000 0.315 563 W C 1.902 178.641 176.519 0.368 0.000 1.206 563 W CA 2.268 59.799 57.345 0.311 0.000 1.290 563 W CB -0.849 28.725 29.460 0.190 0.000 1.152 563 W HN -0.247 nan 8.180 nan 0.000 0.489 564 S N 0.674 116.701 115.700 0.545 0.000 2.399 564 S HA -0.223 4.247 4.470 -0.001 0.000 0.231 564 S C 1.498 176.368 174.600 0.451 0.000 1.022 564 S CA 1.574 60.088 58.200 0.523 0.000 0.983 564 S CB -0.946 62.513 63.200 0.431 0.000 0.803 564 S HN 0.333 nan 8.310 nan 0.000 0.480 565 F N 2.617 122.721 119.950 0.257 0.000 2.102 565 F HA -0.032 4.494 4.527 -0.001 0.000 0.298 565 F C 2.302 178.212 175.800 0.183 0.000 1.105 565 F CA 1.328 59.470 58.000 0.237 0.000 1.239 565 F CB -1.088 38.094 39.000 0.304 0.000 0.991 565 F HN 0.210 nan 8.300 nan 0.000 0.474 566 G N 0.121 108.914 108.800 -0.012 0.000 2.476 566 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.218 566 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.218 566 G C 1.774 176.618 174.900 -0.094 0.000 1.164 566 G CA 1.439 46.296 45.100 -0.405 0.000 0.768 566 G HN 0.363 nan 8.290 nan 0.000 0.560 567 V N 0.725 120.730 119.914 0.152 0.000 2.261 567 V HA -0.157 3.962 4.120 -0.001 0.000 0.246 567 V C 2.706 178.880 176.094 0.133 0.000 1.047 567 V CA 1.780 64.182 62.300 0.171 0.000 1.015 567 V CB -0.600 31.211 31.823 -0.021 0.000 0.642 567 V HN 0.372 nan 8.190 nan 0.000 0.446 568 L N -0.631 120.725 121.223 0.223 0.000 2.013 568 L HA -0.208 4.132 4.340 -0.001 0.000 0.212 568 L C 2.313 179.235 176.870 0.087 0.000 1.073 568 L CA 1.870 56.857 54.840 0.245 0.000 0.753 568 L CB -0.407 41.822 42.059 0.283 0.000 0.890 568 L HN 0.233 nan 8.230 nan 0.000 0.432 569 L N -1.618 119.536 121.223 -0.116 0.000 2.012 569 L HA -0.303 4.036 4.340 -0.001 0.000 0.210 569 L C 2.571 179.460 176.870 0.032 0.000 1.073 569 L CA 2.018 56.779 54.840 -0.131 0.000 0.748 569 L CB -0.555 41.280 42.059 -0.373 0.000 0.891 569 L HN 0.432 nan 8.230 nan 0.000 0.431 570 Y N 1.211 121.492 120.300 -0.032 0.000 2.081 570 Y HA -0.345 4.204 4.550 -0.001 0.000 0.280 570 Y C 2.529 178.440 175.900 0.019 0.000 1.163 570 Y CA 2.301 60.420 58.100 0.033 0.000 1.135 570 Y CB -0.244 38.276 38.460 0.100 0.000 0.970 570 Y HN 0.287 nan 8.280 nan 0.000 0.498 571 E N -0.505 119.862 120.200 0.279 0.000 2.110 571 E HA -0.246 4.104 4.350 -0.001 0.000 0.193 571 E C 2.228 178.851 176.600 0.038 0.000 0.988 571 E CA 1.551 58.047 56.400 0.160 0.000 0.804 571 E CB -0.252 29.533 29.700 0.143 0.000 0.745 571 E HN 0.582 nan 8.360 nan 0.000 0.458 572 M N 0.252 119.895 119.600 0.072 0.000 2.117 572 M HA -0.164 4.316 4.480 -0.001 0.000 0.262 572 M C 2.266 178.591 176.300 0.041 0.000 1.065 572 M CA 1.373 56.720 55.300 0.079 0.000 1.114 572 M CB -0.200 32.598 32.600 0.330 0.000 1.361 572 M HN 0.133 nan 8.290 nan 0.000 0.408 573 L N -0.809 120.435 121.223 0.034 0.000 2.179 573 L HA -0.075 4.264 4.340 -0.001 0.000 0.208 573 L C 1.977 178.894 176.870 0.079 0.000 1.096 573 L CA 0.903 55.772 54.840 0.048 0.000 0.779 573 L CB -0.082 41.970 42.059 -0.012 0.000 0.922 573 L HN 0.274 nan 8.230 nan 0.000 0.443 574 I N -1.788 118.747 120.570 -0.057 0.000 4.032 574 I HA 0.185 4.354 4.170 -0.001 0.000 0.313 574 I C 1.421 177.562 176.117 0.040 0.000 1.272 574 I CA 0.563 61.849 61.300 -0.024 0.000 1.307 574 I CB 0.448 38.157 38.000 -0.484 0.000 1.155 574 I HN 0.250 nan 8.210 nan 0.000 0.431 575 G N 1.532 110.329 108.800 -0.005 0.000 2.160 575 G HA2 -0.194 3.766 3.960 -0.001 0.000 0.251 575 G HA3 -0.194 3.766 3.960 -0.001 0.000 0.251 575 G C 0.039 174.967 174.900 0.047 0.000 1.008 575 G CA 0.046 45.146 45.100 -0.001 0.000 0.724 575 G HN 0.339 nan 8.290 nan 0.000 0.514 576 Q N -0.718 119.147 119.800 0.109 0.000 2.495 576 Q HA 0.593 4.932 4.340 -0.001 0.000 0.287 576 Q C -0.498 175.638 176.000 0.227 0.000 1.078 576 Q CA -0.623 55.269 55.803 0.148 0.000 0.793 576 Q CB 1.746 30.590 28.738 0.176 0.000 1.459 576 Q HN 0.192 nan 8.270 nan 0.000 0.422 577 S N 2.493 118.248 115.700 0.092 0.000 2.545 577 S HA 0.219 4.688 4.470 -0.001 0.000 0.275 577 S C -1.476 172.951 174.600 -0.288 0.000 1.299 577 S CA -0.887 57.285 58.200 -0.047 0.000 1.048 577 S CB 0.751 63.925 63.200 -0.044 0.000 0.938 577 S HN 0.406 nan 8.310 nan 0.000 0.496 578 P HA 0.016 nan 4.420 nan 0.000 0.216 578 P C -0.272 176.280 177.300 -1.246 0.000 1.153 578 P CA 1.058 63.185 63.100 -1.621 0.000 0.844 578 P CB 0.084 30.460 31.700 -2.206 0.000 0.787 579 F N 0.473 120.209 119.950 -0.356 0.000 2.508 579 F HA 0.486 5.012 4.527 -0.002 0.000 0.325 579 F C 1.119 176.855 175.800 -0.107 0.000 1.090 579 F CA -0.774 57.068 58.000 -0.263 0.000 0.945 579 F CB 1.196 40.091 39.000 -0.175 0.000 1.156 579 F HN 0.047 nan 8.300 nan 0.000 0.463 580 H N -0.408 118.714 119.070 0.086 0.000 2.981 580 H HA 0.838 5.393 4.556 -0.002 0.000 0.327 580 H C -1.329 174.020 175.328 0.036 0.000 1.342 580 H CA -1.425 54.641 56.048 0.031 0.000 1.123 580 H CB 1.633 31.378 29.762 -0.028 0.000 1.851 580 H HN 0.893 nan 8.280 nan 0.000 0.531 581 G N 0.035 108.951 108.800 0.194 0.000 2.601 581 G HA2 0.173 4.132 3.960 -0.001 0.000 0.291 581 G HA3 0.173 4.132 3.960 -0.001 0.000 0.291 581 G C -0.357 174.585 174.900 0.070 0.000 1.456 581 G CA -0.574 44.592 45.100 0.110 0.000 0.804 581 G HN 0.407 nan 8.290 nan 0.000 0.499 582 Q N -0.415 119.407 119.800 0.035 0.000 2.432 582 Q HA 0.115 4.455 4.340 -0.001 0.000 0.205 582 Q C 0.231 176.218 176.000 -0.021 0.000 0.945 582 Q CA 1.225 57.030 55.803 0.003 0.000 0.924 582 Q CB 0.356 29.090 28.738 -0.005 0.000 1.016 582 Q HN 0.821 nan 8.270 nan 0.000 0.503 583 D N -2.479 117.898 120.400 -0.037 0.000 2.664 583 D HA 0.080 4.719 4.640 -0.001 0.000 0.292 583 D C 0.359 176.585 176.300 -0.123 0.000 1.214 583 D CA -0.700 53.258 54.000 -0.071 0.000 0.932 583 D CB 0.424 41.182 40.800 -0.069 0.000 1.420 583 D HN -0.177 nan 8.370 nan 0.000 0.471 584 E N -0.426 119.655 120.200 -0.199 0.000 2.106 584 E HA -0.209 4.140 4.350 -0.001 0.000 0.192 584 E C 1.451 177.739 176.600 -0.520 0.000 0.984 584 E CA 1.006 57.159 56.400 -0.412 0.000 0.806 584 E CB 0.165 29.574 29.700 -0.486 0.000 0.750 584 E HN 0.592 nan 8.360 nan 0.000 0.458 585 E N 0.668 120.700 120.200 -0.280 0.000 2.070 585 E HA -0.268 4.081 4.350 -0.001 0.000 0.197 585 E C 1.855 178.439 176.600 -0.027 0.000 1.004 585 E CA 1.714 58.042 56.400 -0.121 0.000 0.805 585 E CB 0.036 29.698 29.700 -0.063 0.000 0.744 585 E HN 0.306 nan 8.360 nan 0.000 0.451 586 E N 0.096 120.269 120.200 -0.045 0.000 2.077 586 E HA -0.206 4.143 4.350 -0.001 0.000 0.193 586 E C 2.253 178.883 176.600 0.050 0.000 0.989 586 E CA 1.005 57.404 56.400 -0.001 0.000 0.800 586 E CB -0.184 29.504 29.700 -0.020 0.000 0.746 586 E HN 0.259 nan 8.360 nan 0.000 0.452 587 L N 0.660 121.884 121.223 0.001 0.000 1.989 587 L HA -0.203 4.137 4.340 -0.001 0.000 0.211 587 L C 2.083 179.078 176.870 0.209 0.000 1.071 587 L CA 1.763 56.638 54.840 0.058 0.000 0.749 587 L CB -0.500 41.557 42.059 -0.003 0.000 0.890 587 L HN 0.005 nan 8.230 nan 0.000 0.431 588 F N -0.382 119.581 119.950 0.020 0.000 2.134 588 F HA -0.204 4.322 4.527 -0.001 0.000 0.299 588 F C 2.780 178.559 175.800 -0.034 0.000 1.097 588 F CA 1.532 59.521 58.000 -0.018 0.000 1.264 588 F CB -1.551 37.456 39.000 0.012 0.000 1.001 588 F HN 0.405 nan 8.300 nan 0.000 0.479 589 H N -0.325 118.822 119.070 0.128 0.000 2.319 589 H HA -0.161 4.395 4.556 -0.001 0.000 0.299 589 H C 2.491 177.819 175.328 -0.000 0.000 1.092 589 H CA 1.848 57.918 56.048 0.037 0.000 1.302 589 H CB -0.215 29.561 29.762 0.023 0.000 1.373 589 H HN 0.277 nan 8.280 nan 0.000 0.497 590 S N 0.051 115.832 115.700 0.136 0.000 2.370 590 S HA -0.122 4.348 4.470 -0.001 0.000 0.226 590 S C 2.448 177.033 174.600 -0.024 0.000 1.033 590 S CA 1.444 59.687 58.200 0.072 0.000 1.011 590 S CB -0.451 62.768 63.200 0.032 0.000 0.852 590 S HN 0.448 nan 8.310 nan 0.000 0.457 591 I N 0.833 121.303 120.570 -0.167 0.000 2.226 591 I HA -0.147 4.022 4.170 -0.001 0.000 0.245 591 I C 2.923 178.754 176.117 -0.476 0.000 1.100 591 I CA 1.314 62.273 61.300 -0.569 0.000 1.374 591 I CB -0.276 37.456 38.000 -0.446 0.000 1.057 591 I HN 0.263 nan 8.210 nan 0.000 0.413 592 R N -0.267 120.038 120.500 -0.326 0.000 2.093 592 R HA 0.019 4.358 4.340 -0.001 0.000 0.224 592 R C 1.841 177.996 176.300 -0.241 0.000 1.101 592 R CA 1.073 56.992 56.100 -0.302 0.000 0.979 592 R CB 0.055 30.201 30.300 -0.257 0.000 0.877 592 R HN 0.290 nan 8.270 nan 0.000 0.441 593 M N -0.575 118.865 119.600 -0.266 0.000 2.470 593 M HA 0.196 4.675 4.480 -0.001 0.000 0.262 593 M C -0.446 175.811 176.300 -0.072 0.000 1.211 593 M CA 0.417 55.581 55.300 -0.228 0.000 1.125 593 M CB 0.238 32.544 32.600 -0.490 0.000 1.480 593 M HN -0.159 nan 8.290 nan 0.000 0.541 594 D N 1.488 121.884 120.400 -0.007 0.000 2.272 594 D HA 0.349 4.988 4.640 -0.001 0.000 0.247 594 D C -0.336 176.042 176.300 0.130 0.000 0.990 594 D CA -0.250 53.789 54.000 0.065 0.000 0.931 594 D CB 1.034 41.871 40.800 0.062 0.000 1.195 594 D HN -0.039 nan 8.370 nan 0.000 0.477 595 N N 1.240 119.984 118.700 0.072 0.000 2.456 595 N HA 0.354 5.094 4.740 -0.001 0.000 0.288 595 N C -2.336 173.078 175.510 -0.161 0.000 1.059 595 N CA -0.992 52.077 53.050 0.031 0.000 0.946 595 N CB 0.900 39.431 38.487 0.073 0.000 1.150 595 N HN 0.095 nan 8.380 nan 0.000 0.479 596 P HA 0.104 nan 4.420 nan 0.000 0.272 596 P C -0.296 176.652 177.300 -0.586 0.000 1.223 596 P CA -0.308 62.358 63.100 -0.725 0.000 0.784 596 P CB 0.356 31.335 31.700 -1.201 0.000 0.923 597 F N 2.694 122.378 119.950 -0.443 0.000 2.504 597 F HA 0.189 4.716 4.527 -0.001 0.000 0.369 597 F C -0.530 175.063 175.800 -0.345 0.000 1.082 597 F CA -0.103 57.725 58.000 -0.288 0.000 1.216 597 F CB -0.154 38.777 39.000 -0.115 0.000 1.108 597 F HN 0.201 nan 8.300 nan 0.000 0.554 598 Y N 7.053 126.916 120.300 -0.729 0.000 2.402 598 Y HA 0.352 4.901 4.550 -0.001 0.000 0.332 598 Y C -1.944 173.229 175.900 -1.211 0.000 0.960 598 Y CA -2.528 55.127 58.100 -0.742 0.000 1.228 598 Y CB 0.439 38.653 38.460 -0.410 0.000 1.120 598 Y HN 0.521 nan 8.280 nan 0.000 0.491 599 P HA -0.017 nan 4.420 nan 0.000 0.266 599 P C 0.492 177.286 177.300 -0.843 0.000 1.195 599 P CA -0.180 62.285 63.100 -1.059 0.000 0.768 599 P CB 0.761 31.679 31.700 -1.304 0.000 0.838 600 R N 3.398 123.616 120.500 -0.471 0.000 2.193 600 R HA -0.108 4.232 4.340 -0.001 0.000 0.229 600 R C 1.577 177.783 176.300 -0.156 0.000 1.110 600 R CA 1.403 57.364 56.100 -0.232 0.000 0.988 600 R CB -0.807 29.463 30.300 -0.050 0.000 0.871 600 R HN 0.624 nan 8.270 nan 0.000 0.458 601 W N 0.805 122.077 121.300 -0.046 0.000 2.800 601 W HA 0.194 4.853 4.660 -0.001 0.000 0.249 601 W C 0.099 176.582 176.519 -0.060 0.000 1.294 601 W CA -0.975 56.344 57.345 -0.042 0.000 1.402 601 W CB -0.523 28.919 29.460 -0.029 0.000 1.126 601 W HN -0.061 nan 8.180 nan 0.000 0.652 602 L N 3.659 124.653 121.223 -0.381 0.000 2.513 602 L HA 0.081 4.420 4.340 -0.001 0.000 0.272 602 L C 0.196 177.007 176.870 -0.098 0.000 1.187 602 L CA -0.029 54.641 54.840 -0.283 0.000 0.895 602 L CB 0.299 42.026 42.059 -0.553 0.000 1.147 602 L HN -0.142 nan 8.230 nan 0.000 0.483 603 E N 3.671 123.870 120.200 -0.001 0.000 2.415 603 E HA -0.042 4.307 4.350 -0.001 0.000 0.262 603 E C 0.898 177.453 176.600 -0.076 0.000 1.038 603 E CA 0.376 56.765 56.400 -0.018 0.000 0.921 603 E CB 0.466 30.169 29.700 0.005 0.000 0.950 603 E HN 0.527 nan 8.360 nan 0.000 0.438 604 K N 2.244 122.602 120.400 -0.069 0.000 2.103 604 K HA -0.256 4.063 4.320 -0.001 0.000 0.207 604 K C 0.944 177.498 176.600 -0.076 0.000 1.048 604 K CA 1.630 57.864 56.287 -0.087 0.000 0.930 604 K CB 0.159 32.620 32.500 -0.066 0.000 0.716 604 K HN 0.395 nan 8.250 nan 0.000 0.444 605 E N 0.310 120.480 120.200 -0.051 0.000 2.072 605 E HA -0.114 4.236 4.350 -0.001 0.000 0.191 605 E C 1.825 178.437 176.600 0.019 0.000 0.985 605 E CA 1.328 57.725 56.400 -0.004 0.000 0.801 605 E CB -0.186 29.494 29.700 -0.034 0.000 0.750 605 E HN 0.439 nan 8.360 nan 0.000 0.452 606 A N 1.016 123.795 122.820 -0.068 0.000 1.929 606 A HA -0.169 4.151 4.320 -0.001 0.000 0.216 606 A C 2.068 179.551 177.584 -0.168 0.000 1.176 606 A CA 1.529 53.497 52.037 -0.115 0.000 0.628 606 A CB -0.363 18.582 19.000 -0.092 0.000 0.816 606 A HN 0.125 nan 8.150 nan 0.000 0.444 607 K N -0.249 120.019 120.400 -0.220 0.000 2.057 607 K HA -0.237 4.082 4.320 -0.001 0.000 0.207 607 K C 1.738 178.130 176.600 -0.347 0.000 1.049 607 K CA 1.893 57.937 56.287 -0.405 0.000 0.931 607 K CB -0.265 31.951 32.500 -0.473 0.000 0.714 607 K HN 0.434 nan 8.250 nan 0.000 0.440 608 D N 0.303 120.598 120.400 -0.176 0.000 2.097 608 D HA -0.197 4.443 4.640 -0.001 0.000 0.195 608 D C 1.951 178.204 176.300 -0.078 0.000 0.989 608 D CA 0.970 54.934 54.000 -0.061 0.000 0.827 608 D CB -0.040 40.807 40.800 0.078 0.000 0.966 608 D HN 0.163 nan 8.370 nan 0.000 0.456 609 L N 0.320 121.399 121.223 -0.241 0.000 2.012 609 L HA -0.113 4.226 4.340 -0.001 0.000 0.210 609 L C 2.119 178.803 176.870 -0.310 0.000 1.073 609 L CA 1.608 56.118 54.840 -0.551 0.000 0.748 609 L CB -0.713 40.920 42.059 -0.710 0.000 0.891 609 L HN 0.223 nan 8.230 nan 0.000 0.431 610 L N -1.849 119.218 121.223 -0.259 0.000 2.046 610 L HA -0.217 4.123 4.340 -0.001 0.000 0.208 610 L C 2.455 179.215 176.870 -0.182 0.000 1.077 610 L CA 1.021 55.697 54.840 -0.275 0.000 0.747 610 L CB -0.672 41.394 42.059 0.012 0.000 0.896 610 L HN 0.123 nan 8.230 nan 0.000 0.432 611 V N -0.027 119.842 119.914 -0.075 0.000 2.343 611 V HA -0.295 3.824 4.120 -0.001 0.000 0.247 611 V C 2.415 178.534 176.094 0.042 0.000 1.051 611 V CA 1.794 64.127 62.300 0.054 0.000 1.036 611 V CB -0.456 31.346 31.823 -0.035 0.000 0.654 611 V HN 0.425 nan 8.190 nan 0.000 0.451 612 K N -0.541 119.837 120.400 -0.037 0.000 2.217 612 K HA 0.004 4.323 4.320 -0.001 0.000 0.202 612 K C 1.938 178.522 176.600 -0.027 0.000 1.051 612 K CA 0.961 57.238 56.287 -0.016 0.000 0.952 612 K CB -0.089 32.394 32.500 -0.029 0.000 0.736 612 K HN 0.380 nan 8.250 nan 0.000 0.453 613 L N -0.681 120.459 121.223 -0.138 0.000 2.307 613 L HA 0.017 4.357 4.340 -0.001 0.000 0.211 613 L C 1.004 177.787 176.870 -0.145 0.000 1.099 613 L CA 0.381 55.123 54.840 -0.164 0.000 0.816 613 L CB 0.065 41.932 42.059 -0.319 0.000 0.952 613 L HN 0.049 nan 8.230 nan 0.000 0.455 614 F N -0.233 119.704 119.950 -0.023 0.000 2.693 614 F HA 0.101 4.628 4.527 -0.001 0.000 0.303 614 F C 0.804 176.768 175.800 0.272 0.000 1.143 614 F CA -0.667 57.279 58.000 -0.090 0.000 1.389 614 F CB -1.017 37.936 39.000 -0.078 0.000 1.060 614 F HN -0.285 nan 8.300 nan 0.000 0.535 615 V N 1.118 121.260 119.914 0.379 0.000 2.585 615 V HA -0.017 4.103 4.120 -0.001 0.000 0.296 615 V C 1.407 177.728 176.094 0.378 0.000 1.035 615 V CA 0.200 62.685 62.300 0.309 0.000 1.084 615 V CB 1.063 32.995 31.823 0.182 0.000 0.953 615 V HN 0.275 nan 8.190 nan 0.000 0.483 616 R N 1.943 122.601 120.500 0.263 0.000 2.200 616 R HA 0.085 4.424 4.340 -0.001 0.000 0.208 616 R C 0.573 176.894 176.300 0.036 0.000 1.033 616 R CA 0.349 56.525 56.100 0.127 0.000 1.000 616 R CB 0.208 30.529 30.300 0.034 0.000 0.906 616 R HN 0.701 nan 8.270 nan 0.000 0.462 617 E N 2.132 122.368 120.200 0.059 0.000 2.104 617 E HA 0.020 4.369 4.350 -0.001 0.000 0.278 617 E C -1.698 174.930 176.600 0.046 0.000 1.127 617 E CA -1.663 54.756 56.400 0.031 0.000 0.897 617 E CB 0.966 30.685 29.700 0.031 0.000 1.043 617 E HN 0.080 nan 8.360 nan 0.000 0.410 618 P HA -0.209 nan 4.420 nan 0.000 0.216 618 P C 0.682 177.995 177.300 0.022 0.000 1.150 618 P CA 1.191 64.311 63.100 0.033 0.000 0.843 618 P CB 0.404 32.104 31.700 -0.001 0.000 0.787 619 E N -0.275 119.932 120.200 0.012 0.000 2.482 619 E HA -0.046 4.303 4.350 -0.001 0.000 0.196 619 E C 1.299 177.908 176.600 0.015 0.000 1.047 619 E CA 0.658 57.063 56.400 0.008 0.000 0.869 619 E CB -0.124 29.580 29.700 0.007 0.000 0.836 619 E HN 0.424 nan 8.360 nan 0.000 0.520 620 K N 0.102 120.519 120.400 0.028 0.000 2.374 620 K HA 0.148 4.467 4.320 -0.001 0.000 0.202 620 K C 0.615 177.239 176.600 0.041 0.000 1.040 620 K CA -0.268 56.038 56.287 0.032 0.000 1.085 620 K CB 0.918 33.441 32.500 0.038 0.000 0.873 620 K HN -0.170 nan 8.250 nan 0.000 0.539 621 R N 1.734 122.265 120.500 0.052 0.000 2.390 621 R HA 0.190 4.529 4.340 -0.001 0.000 0.291 621 R C -0.305 175.987 176.300 -0.014 0.000 1.070 621 R CA -0.280 55.861 56.100 0.068 0.000 1.014 621 R CB 0.493 30.880 30.300 0.144 0.000 1.007 621 R HN 0.044 nan 8.270 nan 0.000 0.466 622 L N 4.256 125.451 121.223 -0.047 0.000 2.490 622 L HA 0.073 4.413 4.340 -0.001 0.000 0.274 622 L C 1.122 177.762 176.870 -0.385 0.000 1.201 622 L CA 1.793 56.539 54.840 -0.156 0.000 0.869 622 L CB 0.795 42.781 42.059 -0.122 0.000 1.123 622 L HN 1.109 nan 8.230 nan 0.000 0.484 623 G N 2.611 111.039 108.800 -0.620 0.000 2.399 623 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.216 623 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.216 623 G C 0.638 175.184 174.900 -0.588 0.000 1.096 623 G CA 0.251 44.551 45.100 -1.333 0.000 0.650 623 G HN 0.439 nan 8.290 nan 0.000 0.512 624 V N 1.906 121.675 119.914 -0.243 0.000 2.331 624 V HA 0.254 4.374 4.120 -0.001 0.000 0.242 624 V C 1.526 177.614 176.094 -0.009 0.000 1.034 624 V CA 2.024 64.323 62.300 -0.002 0.000 1.027 624 V CB -0.264 31.534 31.823 -0.041 0.000 0.667 624 V HN 0.605 nan 8.190 nan 0.000 0.457 625 R N -0.051 120.415 120.500 -0.056 0.000 2.604 625 R HA 0.533 4.873 4.340 -0.001 0.000 0.287 625 R C 0.394 176.650 176.300 -0.074 0.000 0.970 625 R CA 0.695 56.770 56.100 -0.041 0.000 0.946 625 R CB 1.353 31.641 30.300 -0.020 0.000 1.127 625 R HN 0.511 nan 8.270 nan 0.000 0.473 626 G N 2.261 111.027 108.800 -0.056 0.000 2.593 626 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.237 626 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.237 626 G C -1.214 173.630 174.900 -0.094 0.000 1.312 626 G CA 0.176 45.240 45.100 -0.060 0.000 0.896 626 G HN 0.668 nan 8.290 nan 0.000 0.574 627 D N -0.404 119.942 120.400 -0.090 0.000 2.440 627 D HA 0.472 5.111 4.640 -0.001 0.000 0.252 627 D C 1.329 177.560 176.300 -0.115 0.000 1.180 627 D CA -0.340 53.583 54.000 -0.130 0.000 0.894 627 D CB 0.898 41.633 40.800 -0.108 0.000 1.111 627 D HN 0.523 nan 8.370 nan 0.000 0.544 628 I N 3.374 123.822 120.570 -0.205 0.000 2.567 628 I HA -0.169 4.000 4.170 -0.001 0.000 0.257 628 I C 1.868 177.979 176.117 -0.011 0.000 1.184 628 I CA 0.902 62.121 61.300 -0.136 0.000 1.451 628 I CB 0.269 38.045 38.000 -0.373 0.000 1.089 628 I HN 0.265 nan 8.210 nan 0.000 0.441 629 R N -0.018 120.318 120.500 -0.273 0.000 2.148 629 R HA -0.087 4.252 4.340 -0.001 0.000 0.223 629 R C 1.548 177.918 176.300 0.118 0.000 1.088 629 R CA 0.756 56.594 56.100 -0.436 0.000 0.985 629 R CB -0.067 29.534 30.300 -1.165 0.000 0.880 629 R HN 0.424 nan 8.270 nan 0.000 0.451 630 Q N 0.035 119.884 119.800 0.082 0.000 2.365 630 Q HA 0.002 4.341 4.340 -0.001 0.000 0.203 630 Q C 0.021 176.139 176.000 0.197 0.000 0.929 630 Q CA 0.267 56.158 55.803 0.146 0.000 0.948 630 Q CB -0.068 28.699 28.738 0.049 0.000 1.043 630 Q HN 0.375 nan 8.270 nan 0.000 0.505 631 H N 1.937 121.145 119.070 0.231 0.000 2.848 631 H HA 0.019 4.574 4.556 -0.001 0.000 0.341 631 H C -1.588 173.817 175.328 0.129 0.000 1.060 631 H CA -1.395 54.752 56.048 0.165 0.000 1.444 631 H CB 1.439 31.301 29.762 0.168 0.000 1.446 631 H HN -0.153 nan 8.280 nan 0.000 0.583 632 P HA -0.192 nan 4.420 nan 0.000 0.219 632 P C 1.676 178.920 177.300 -0.094 0.000 1.144 632 P CA 0.620 63.585 63.100 -0.225 0.000 0.806 632 P CB 0.141 31.640 31.700 -0.334 0.000 0.771 633 L N -1.870 119.340 121.223 -0.022 0.000 2.131 633 L HA -0.082 4.257 4.340 -0.001 0.000 0.210 633 L C 1.442 178.141 176.870 -0.286 0.000 1.092 633 L CA 1.877 56.587 54.840 -0.216 0.000 0.759 633 L CB -0.966 40.827 42.059 -0.444 0.000 0.903 633 L HN -0.125 nan 8.230 nan 0.000 0.435 634 F N -1.357 118.720 119.950 0.211 0.000 2.664 634 F HA 0.267 4.794 4.527 -0.001 0.000 0.303 634 F C 2.133 178.008 175.800 0.126 0.000 1.092 634 F CA -0.087 58.019 58.000 0.175 0.000 1.305 634 F CB -0.735 38.504 39.000 0.399 0.000 1.054 634 F HN -0.004 nan 8.300 nan 0.000 0.565 635 R N 1.402 122.023 120.500 0.202 0.000 2.196 635 R HA -0.266 4.074 4.340 -0.001 0.000 0.259 635 R C 1.292 177.651 176.300 0.098 0.000 1.154 635 R CA 2.427 58.602 56.100 0.124 0.000 0.976 635 R CB -0.254 30.075 30.300 0.048 0.000 0.888 635 R HN 0.350 nan 8.270 nan 0.000 0.453 636 E N -0.719 119.524 120.200 0.071 0.000 2.479 636 E HA 0.064 4.413 4.350 -0.001 0.000 0.193 636 E C -0.434 176.163 176.600 -0.004 0.000 1.049 636 E CA -0.308 56.112 56.400 0.033 0.000 0.870 636 E CB 0.360 30.072 29.700 0.020 0.000 0.944 636 E HN 0.247 nan 8.360 nan 0.000 0.492 637 I N 2.184 122.726 120.570 -0.047 0.000 2.352 637 I HA -0.011 4.158 4.170 -0.001 0.000 0.290 637 I C 0.186 176.143 176.117 -0.268 0.000 1.036 637 I CA -0.182 60.958 61.300 -0.267 0.000 1.336 637 I CB 0.632 38.238 38.000 -0.657 0.000 1.407 637 I HN -0.077 nan 8.210 nan 0.000 0.497 638 N N 6.045 124.644 118.700 -0.169 0.000 2.437 638 N HA 0.031 4.771 4.740 -0.001 0.000 0.243 638 N C 0.334 175.800 175.510 -0.073 0.000 1.041 638 N CA -0.159 52.863 53.050 -0.047 0.000 0.940 638 N CB 0.579 39.076 38.487 0.017 0.000 1.133 638 N HN 0.535 nan 8.380 nan 0.000 0.506 639 W N 2.502 123.828 121.300 0.043 0.000 2.467 639 W HA 0.002 4.661 4.660 -0.001 0.000 0.275 639 W C 1.790 178.336 176.519 0.046 0.000 1.239 639 W CA 0.197 57.561 57.345 0.032 0.000 1.266 639 W CB 0.265 29.731 29.460 0.009 0.000 1.112 639 W HN 0.621 nan 8.180 nan 0.000 0.576 640 E N 0.520 120.858 120.200 0.230 0.000 2.047 640 E HA -0.202 4.147 4.350 -0.001 0.000 0.191 640 E C 1.705 178.367 176.600 0.103 0.000 0.987 640 E CA 1.501 57.988 56.400 0.145 0.000 0.799 640 E CB -0.506 29.259 29.700 0.108 0.000 0.752 640 E HN 0.391 nan 8.360 nan 0.000 0.449 641 E N 0.700 120.951 120.200 0.084 0.000 2.110 641 E HA -0.179 4.171 4.350 -0.001 0.000 0.193 641 E C 2.094 178.747 176.600 0.089 0.000 0.988 641 E CA 0.558 56.999 56.400 0.068 0.000 0.804 641 E CB -0.049 29.684 29.700 0.056 0.000 0.745 641 E HN 0.087 nan 8.360 nan 0.000 0.458 642 L N 1.424 122.702 121.223 0.090 0.000 2.017 642 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 642 L C 2.176 179.197 176.870 0.250 0.000 1.073 642 L CA 1.849 56.765 54.840 0.127 0.000 0.745 642 L CB -0.196 41.843 42.059 -0.034 0.000 0.894 642 L HN 0.010 nan 8.230 nan 0.000 0.432 643 E N -0.843 119.484 120.200 0.212 0.000 2.265 643 E HA -0.190 4.160 4.350 -0.001 0.000 0.196 643 E C 1.742 178.274 176.600 -0.115 0.000 0.996 643 E CA 0.726 57.184 56.400 0.096 0.000 0.832 643 E CB 0.092 29.848 29.700 0.093 0.000 0.756 643 E HN 0.444 nan 8.360 nan 0.000 0.491 644 R N -0.029 120.451 120.500 -0.034 0.000 2.359 644 R HA 0.123 4.463 4.340 -0.001 0.000 0.231 644 R C 0.001 176.253 176.300 -0.080 0.000 0.913 644 R CA 0.081 56.135 56.100 -0.077 0.000 1.075 644 R CB 0.270 30.556 30.300 -0.024 0.000 1.087 644 R HN -0.010 nan 8.270 nan 0.000 0.515 645 K N 0.555 120.929 120.400 -0.044 0.000 3.117 645 K HA -0.218 4.101 4.320 -0.001 0.000 0.269 645 K C -0.101 176.537 176.600 0.065 0.000 1.098 645 K CA 0.865 57.107 56.287 -0.074 0.000 0.785 645 K CB -1.064 31.214 32.500 -0.369 0.000 1.242 645 K HN 0.399 nan 8.250 nan 0.000 0.491 646 E N -0.017 120.245 120.200 0.104 0.000 2.472 646 E HA 0.125 4.474 4.350 -0.001 0.000 0.196 646 E C 0.273 176.951 176.600 0.130 0.000 1.033 646 E CA 0.063 56.522 56.400 0.098 0.000 0.886 646 E CB 0.367 30.103 29.700 0.059 0.000 0.944 646 E HN 0.339 nan 8.360 nan 0.000 0.492 647 I N 1.971 122.663 120.570 0.203 0.000 2.342 647 I HA 0.054 4.223 4.170 -0.001 0.000 0.291 647 I C 0.211 176.473 176.117 0.241 0.000 1.010 647 I CA -0.456 60.968 61.300 0.207 0.000 1.308 647 I CB 0.866 39.015 38.000 0.249 0.000 1.400 647 I HN -0.107 nan 8.210 nan 0.000 0.488 648 D N 8.692 129.123 120.400 0.052 0.000 2.348 648 D HA 0.172 4.811 4.640 -0.001 0.000 0.253 648 D C -2.257 173.819 176.300 -0.374 0.000 1.161 648 D CA -1.122 52.827 54.000 -0.084 0.000 0.876 648 D CB 1.284 42.028 40.800 -0.093 0.000 1.160 648 D HN 0.158 nan 8.370 nan 0.000 0.459 649 P HA 0.078 nan 4.420 nan 0.000 0.263 649 P C -2.041 174.846 177.300 -0.688 0.000 1.195 649 P CA -0.877 61.590 63.100 -1.056 0.000 0.762 649 P CB 0.309 31.606 31.700 -0.672 0.000 0.799 650 P HA -0.068 nan 4.420 nan 0.000 0.221 650 P C -0.163 177.007 177.300 -0.217 0.000 1.145 650 P CA 1.091 63.955 63.100 -0.394 0.000 0.795 650 P CB 0.068 31.540 31.700 -0.381 0.000 0.775 651 F N -0.206 119.505 119.950 -0.398 0.000 2.529 651 F HA 0.522 5.049 4.527 -0.001 0.000 0.320 651 F C -0.288 175.371 175.800 -0.235 0.000 1.118 651 F CA -1.463 56.374 58.000 -0.273 0.000 0.915 651 F CB 1.637 40.479 39.000 -0.264 0.000 1.161 651 F HN -0.479 nan 8.300 nan 0.000 0.445 652 R N 7.495 127.419 120.500 -0.960 0.000 2.360 652 R HA 0.493 4.833 4.340 -0.001 0.000 0.318 652 R C -2.703 172.964 176.300 -1.056 0.000 0.950 652 R CA -2.155 53.499 56.100 -0.742 0.000 0.837 652 R CB 1.372 31.423 30.300 -0.416 0.000 1.165 652 R HN 0.414 nan 8.270 nan 0.000 0.458 653 P HA 0.012 nan 4.420 nan 0.000 0.268 653 P C -1.187 176.017 177.300 -0.161 0.000 1.205 653 P CA -0.006 62.937 63.100 -0.262 0.000 0.771 653 P CB 0.692 32.441 31.700 0.081 0.000 0.858 654 K N 1.679 122.063 120.400 -0.027 0.000 2.262 654 K HA 0.313 4.633 4.320 -0.001 0.000 0.288 654 K C -0.351 176.267 176.600 0.030 0.000 1.090 654 K CA -0.412 55.871 56.287 -0.006 0.000 0.918 654 K CB 0.297 32.820 32.500 0.039 0.000 1.139 654 K HN 0.205 nan 8.250 nan 0.000 0.462 655 V N 3.560 123.469 119.914 -0.008 0.000 2.472 655 V HA 0.195 4.314 4.120 -0.001 0.000 0.290 655 V C -0.226 175.857 176.094 -0.017 0.000 1.037 655 V CA -0.671 61.623 62.300 -0.010 0.000 0.908 655 V CB 1.567 33.369 31.823 -0.034 0.000 0.985 655 V HN 0.491 nan 8.190 nan 0.000 0.454 656 K N 3.731 124.122 120.400 -0.015 0.000 2.240 656 K HA 0.444 4.764 4.320 -0.001 0.000 0.271 656 K C 0.007 176.588 176.600 -0.031 0.000 1.018 656 K CA 0.031 56.307 56.287 -0.018 0.000 0.874 656 K CB 1.161 33.657 32.500 -0.007 0.000 1.098 656 K HN 0.675 nan 8.250 nan 0.000 0.458 657 S N 5.406 121.075 115.700 -0.051 0.000 2.566 657 S HA 0.167 4.636 4.470 -0.001 0.000 0.280 657 S C -1.917 172.594 174.600 -0.148 0.000 1.343 657 S CA -0.737 57.406 58.200 -0.095 0.000 1.036 657 S CB -0.037 63.105 63.200 -0.097 0.000 0.866 657 S HN 0.677 nan 8.310 nan 0.000 0.526 678 A N 1.920 124.975 122.820 0.391 0.000 2.509 678 A HA 0.275 4.594 4.320 -0.001 0.000 0.282 678 A C -0.649 177.013 177.584 0.130 0.000 1.159 678 A CA 1.307 53.472 52.037 0.213 0.000 0.863 678 A CB -1.023 18.083 19.000 0.177 0.000 1.029 678 A HN 0.474 nan 8.150 nan 0.000 0.542 679 D N 1.950 122.406 120.400 0.094 0.000 2.351 679 D HA 0.281 4.920 4.640 -0.001 0.000 0.235 679 D C 0.504 176.832 176.300 0.047 0.000 1.331 679 D CA -0.287 53.750 54.000 0.062 0.000 0.959 679 D CB 0.654 41.486 40.800 0.054 0.000 1.432 679 D HN 0.583 nan 8.370 nan 0.000 0.544 680 R N 1.577 122.103 120.500 0.043 0.000 2.437 680 R HA 0.495 4.834 4.340 -0.001 0.000 0.184 680 R C -0.172 176.144 176.300 0.027 0.000 0.850 680 R CA 0.910 57.030 56.100 0.034 0.000 1.073 680 R CB 0.541 30.864 30.300 0.038 0.000 1.336 680 R HN 0.382 nan 8.270 nan 0.000 0.640 681 A N 1.180 124.017 122.820 0.027 0.000 1.614 681 A HA -0.113 4.206 4.320 -0.001 0.000 0.247 681 A C -0.808 176.788 177.584 0.021 0.000 1.191 681 A CA 0.273 52.323 52.037 0.022 0.000 0.602 681 A CB -1.662 17.350 19.000 0.019 0.000 1.425 681 A HN 0.236 nan 8.150 nan 0.000 0.217 682 L N 3.079 124.315 121.223 0.021 0.000 2.322 682 L HA 0.565 4.904 4.340 -0.001 0.000 0.269 682 L C 1.704 178.585 176.870 0.018 0.000 1.012 682 L CA -1.079 53.772 54.840 0.020 0.000 0.815 682 L CB 1.424 43.496 42.059 0.022 0.000 1.295 682 L HN 0.732 nan 8.230 nan 0.000 0.438 683 I N 0.552 121.132 120.570 0.017 0.000 2.110 683 I HA -0.139 4.031 4.170 -0.001 0.000 0.236 683 I C 0.529 176.655 176.117 0.016 0.000 1.068 683 I CA 1.302 62.611 61.300 0.015 0.000 1.333 683 I CB 0.021 38.029 38.000 0.013 0.000 1.054 683 I HN 0.672 nan 8.210 nan 0.000 0.402 684 N N 0.101 118.811 118.700 0.018 0.000 2.456 684 N HA 0.265 5.004 4.740 -0.001 0.000 0.296 684 N C -0.881 174.643 175.510 0.023 0.000 1.102 684 N CA -0.448 52.614 53.050 0.019 0.000 0.924 684 N CB 1.492 39.990 38.487 0.019 0.000 1.186 684 N HN 0.015 nan 8.380 nan 0.000 0.492 685 S N 1.607 117.321 115.700 0.023 0.000 2.565 685 S HA 0.212 4.682 4.470 -0.001 0.000 0.274 685 S C 0.004 174.624 174.600 0.033 0.000 1.309 685 S CA -0.519 57.697 58.200 0.027 0.000 1.043 685 S CB 0.715 63.929 63.200 0.025 0.000 0.939 685 S HN 0.438 nan 8.310 nan 0.000 0.504 686 M N 2.902 122.527 119.600 0.042 0.000 2.185 686 M HA 0.145 4.625 4.480 -0.001 0.000 0.357 686 M C -0.223 176.112 176.300 0.058 0.000 1.260 686 M CA -0.802 54.535 55.300 0.060 0.000 1.124 686 M CB 0.297 32.943 32.600 0.077 0.000 1.600 686 M HN 0.722 nan 8.290 nan 0.000 0.467 687 D N 3.285 123.716 120.400 0.052 0.000 2.344 687 D HA 0.038 4.677 4.640 -0.001 0.000 0.253 687 D C 0.797 177.132 176.300 0.060 0.000 1.255 687 D CA -0.058 53.965 54.000 0.039 0.000 0.894 687 D CB 0.930 41.737 40.800 0.012 0.000 1.067 687 D HN 0.391 nan 8.370 nan 0.000 0.492 688 Q N 2.866 122.708 119.800 0.070 0.000 2.230 688 Q HA -0.097 4.242 4.340 -0.001 0.000 0.202 688 Q C 1.084 177.141 176.000 0.094 0.000 0.963 688 Q CA 0.663 56.530 55.803 0.107 0.000 0.866 688 Q CB -0.154 28.637 28.738 0.089 0.000 0.931 688 Q HN 0.601 nan 8.270 nan 0.000 0.452 689 N N 0.628 119.354 118.700 0.043 0.000 2.430 689 N HA -0.150 4.589 4.740 -0.001 0.000 0.186 689 N C 1.523 177.011 175.510 -0.036 0.000 1.032 689 N CA 0.684 53.745 53.050 0.019 0.000 0.893 689 N CB -0.199 38.291 38.487 0.005 0.000 0.957 689 N HN 0.237 nan 8.380 nan 0.000 0.442 690 M N -0.637 118.900 119.600 -0.104 0.000 2.213 690 M HA -0.054 4.426 4.480 -0.001 0.000 0.263 690 M C 0.038 175.983 176.300 -0.590 0.000 1.062 690 M CA 1.559 56.636 55.300 -0.372 0.000 1.105 690 M CB 0.019 32.324 32.600 -0.490 0.000 1.385 690 M HN -0.022 nan 8.290 nan 0.000 0.417 691 F N -0.221 119.734 119.950 0.007 0.000 2.908 691 F HA 0.374 4.901 4.527 -0.001 0.000 0.328 691 F C 0.365 176.218 175.800 0.088 0.000 1.211 691 F CA -0.675 57.340 58.000 0.025 0.000 1.291 691 F CB -0.245 38.699 39.000 -0.094 0.000 0.962 691 F HN -0.137 nan 8.300 nan 0.000 0.505 692 R N 1.312 121.902 120.500 0.151 0.000 2.538 692 R HA -0.014 4.325 4.340 -0.001 0.000 0.282 692 R C 0.461 176.857 176.300 0.161 0.000 1.009 692 R CA 0.904 57.084 56.100 0.134 0.000 1.063 692 R CB -0.074 30.268 30.300 0.070 0.000 0.945 692 R HN 0.625 nan 8.270 nan 0.000 0.414 693 N N 0.975 119.772 118.700 0.163 0.000 2.850 693 N HA -0.280 4.459 4.740 -0.001 0.000 0.249 693 N C -0.315 175.303 175.510 0.180 0.000 1.060 693 N CA 0.709 53.847 53.050 0.147 0.000 0.825 693 N CB -1.253 37.298 38.487 0.105 0.000 1.132 693 N HN 0.451 nan 8.380 nan 0.000 0.564 697 M N 5.505 124.492 119.600 -1.022 0.000 2.386 697 M HA 0.389 4.869 4.480 -0.001 0.000 0.293 697 M C -1.185 174.309 176.300 -1.343 0.000 1.120 697 M CA -0.499 54.315 55.300 -0.811 0.000 0.909 697 M CB 1.509 33.882 32.600 -0.377 0.000 1.661 697 M HN 0.635 nan 8.290 nan 0.000 0.452 698 N N 6.030 124.251 118.700 -0.797 0.000 2.217 698 N HA -0.035 4.705 4.740 -0.001 0.000 0.268 698 N C -1.846 173.386 175.510 -0.464 0.000 1.290 698 N CA -0.153 52.601 53.050 -0.493 0.000 0.831 698 N CB 0.917 39.249 38.487 -0.259 0.000 1.057 698 N HN 0.508 nan 8.380 nan 0.000 0.481 699 P HA -0.058 nan 4.420 nan 0.000 0.220 699 P C 1.162 178.319 177.300 -0.239 0.000 1.148 699 P CA 1.057 64.005 63.100 -0.254 0.000 0.803 699 P CB -0.009 31.621 31.700 -0.116 0.000 0.782 700 G N -0.187 108.415 108.800 -0.330 0.000 2.394 700 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.215 700 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.215 700 G C 1.544 176.339 174.900 -0.176 0.000 1.165 700 G CA 0.522 45.469 45.100 -0.256 0.000 0.784 700 G HN 0.058 nan 8.290 nan 0.000 0.535 701 M N 0.818 120.306 119.600 -0.186 0.000 2.213 701 M HA 0.013 4.492 4.480 -0.001 0.000 0.263 701 M C 2.357 178.590 176.300 -0.111 0.000 1.062 701 M CA 0.909 56.133 55.300 -0.126 0.000 1.105 701 M CB -0.891 31.644 32.600 -0.108 0.000 1.385 701 M HN 0.385 nan 8.290 nan 0.000 0.417 702 E N -0.401 119.713 120.200 -0.144 0.000 2.058 702 E HA -0.220 4.129 4.350 -0.001 0.000 0.194 702 E C 2.143 178.715 176.600 -0.046 0.000 0.997 702 E CA 1.187 57.523 56.400 -0.107 0.000 0.801 702 E CB -0.148 29.470 29.700 -0.136 0.000 0.746 702 E HN 0.511 nan 8.360 nan 0.000 0.450 703 R N 0.322 120.793 120.500 -0.047 0.000 2.081 703 R HA -0.132 4.207 4.340 -0.001 0.000 0.235 703 R C 2.474 178.817 176.300 0.073 0.000 1.131 703 R CA 0.781 56.884 56.100 0.005 0.000 0.960 703 R CB -0.343 29.936 30.300 -0.034 0.000 0.856 703 R HN 0.097 nan 8.270 nan 0.000 0.436 704 L N 0.939 122.182 121.223 0.034 0.000 2.083 704 L HA -0.137 4.202 4.340 -0.001 0.000 0.209 704 L C 1.841 178.810 176.870 0.164 0.000 1.083 704 L CA 1.694 56.587 54.840 0.089 0.000 0.752 704 L CB -0.137 41.911 42.059 -0.019 0.000 0.899 704 L HN 0.137 nan 8.230 nan 0.000 0.433 705 I N -1.245 119.378 120.570 0.089 0.000 2.235 705 I HA -0.199 3.970 4.170 -0.001 0.000 0.241 705 I C 2.370 178.616 176.117 0.214 0.000 1.085 705 I CA 1.203 62.568 61.300 0.109 0.000 1.378 705 I CB -0.402 37.617 38.000 0.031 0.000 1.076 705 I HN 0.321 nan 8.210 nan 0.000 0.415 706 S N -0.705 115.078 115.700 0.140 0.000 2.474 706 S HA -0.207 4.263 4.470 -0.001 0.000 0.235 706 S C 1.958 176.654 174.600 0.159 0.000 0.997 706 S CA 0.820 59.061 58.200 0.069 0.000 0.949 706 S CB -0.660 62.533 63.200 -0.012 0.000 0.766 706 S HN 0.489 nan 8.310 nan 0.000 0.517 707 H N 1.043 120.231 119.070 0.198 0.000 2.448 707 H HA 0.053 4.608 4.556 -0.001 0.000 0.292 707 H C 0.227 175.788 175.328 0.389 0.000 1.035 707 H CA 1.032 57.254 56.048 0.291 0.000 1.349 707 H CB -0.218 29.675 29.762 0.219 0.000 1.425 707 H HN 0.455 nan 8.280 nan 0.000 0.539 708 H N 0.399 119.670 119.070 0.334 0.000 3.319 708 H HA 0.063 4.618 4.556 -0.001 0.000 0.213 708 H C 0.672 176.115 175.328 0.193 0.000 1.782 708 H CA 0.313 56.529 56.048 0.280 0.000 1.339 708 H CB -0.474 29.421 29.762 0.221 0.000 1.651 708 H HN 0.458 nan 8.280 nan 0.000 0.622 709 H N -1.332 117.710 119.070 -0.046 0.000 3.205 709 H HA 0.048 4.603 4.556 -0.001 0.000 0.252 709 H C 1.079 176.196 175.328 -0.350 0.000 1.015 709 H CA 0.054 55.989 56.048 -0.188 0.000 1.192 709 H CB 0.922 30.532 29.762 -0.253 0.000 1.474 709 H HN 0.636 nan 8.280 nan 0.000 0.484 710 H N -0.117 118.818 119.070 -0.225 0.000 2.547 710 H HA 0.050 4.605 4.556 -0.001 0.000 0.272 710 H C 0.279 175.252 175.328 -0.592 0.000 0.989 710 H CA 0.665 56.444 56.048 -0.448 0.000 1.214 710 H CB 0.706 30.055 29.762 -0.688 0.000 1.389 710 H HN 0.360 nan 8.280 nan 0.000 0.577 711 H N 0.000 119.011 119.070 -0.099 0.000 2.539 711 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 711 H CA 0.000 55.961 56.048 -0.145 0.000 1.023 711 H CB 0.000 29.497 29.762 -0.441 0.000 1.292 711 H HN 0.000 nan 8.280 nan 0.000 0.496