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 2j1k_1_C DATA FIRST_RESID 361 DATA SEQUENCE APITLWTGPG PSINGFINDT PVIRCFICLT RDSNLVTVNA SFVGEGGYRI DATA SEQUENCE VSPTQSQFSL IMEFDQFGQL MSTGNINSTT TWGEKPWGNN TVQPRPSHTW DATA SEQUENCE KLCMPNREVY STPAATISRC GLDSIAVDGA PSRSIDCMLI INKPKGVATY DATA SEQUENCE TLTFRFLNFN RLSGGTLFKT DVLTFTYVGE NQ 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 361 A HA 0.000 nan 4.320 nan 0.000 0.244 361 A C 0.000 177.579 177.584 -0.008 0.000 1.274 361 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 361 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 362 P HA 0.692 nan 4.420 nan 0.000 0.276 362 P C -0.828 176.458 177.300 -0.024 0.000 1.252 362 P CA -0.323 62.763 63.100 -0.024 0.000 0.802 362 P CB 1.230 32.914 31.700 -0.027 0.000 1.035 363 I N -0.465 120.081 120.570 -0.040 0.000 2.743 363 I HA 0.237 4.407 4.170 -0.000 0.000 0.292 363 I C -1.588 174.455 176.117 -0.123 0.000 1.343 363 I CA -0.301 60.964 61.300 -0.058 0.000 1.038 363 I CB 2.486 40.477 38.000 -0.015 0.000 1.311 363 I HN 0.266 nan 8.210 nan 0.000 0.426 364 T N 7.786 122.225 114.554 -0.192 0.000 2.807 364 T HA 0.589 4.939 4.350 -0.000 0.000 0.279 364 T C -0.470 173.988 174.700 -0.403 0.000 0.993 364 T CA -0.397 61.531 62.100 -0.286 0.000 0.970 364 T CB 1.507 70.154 68.868 -0.369 0.000 0.950 364 T HN 0.359 nan 8.240 nan 0.000 0.441 365 L N 4.721 125.687 121.223 -0.428 0.000 2.322 365 L HA 0.789 5.129 4.340 -0.000 0.000 0.281 365 L C -0.779 175.694 176.870 -0.662 0.000 1.014 365 L CA -0.827 53.598 54.840 -0.691 0.000 0.815 365 L CB 1.312 42.949 42.059 -0.703 0.000 1.247 365 L HN 0.710 nan 8.230 nan 0.000 0.421 366 W N 1.484 122.070 121.300 -1.190 0.000 2.959 366 W HA 0.366 5.025 4.660 -0.000 0.000 0.358 366 W C 0.158 176.271 176.519 -0.676 0.000 1.228 366 W CA -0.670 56.140 57.345 -0.892 0.000 1.183 366 W CB 0.524 29.700 29.460 -0.474 0.000 1.467 366 W HN 0.455 nan 8.180 nan 0.000 0.578 367 T N -0.494 113.834 114.554 -0.376 0.000 3.081 367 T HA 0.439 4.789 4.350 -0.000 0.000 0.255 367 T C 1.023 175.348 174.700 -0.625 0.000 1.113 367 T CA 1.008 62.958 62.100 -0.249 0.000 1.082 367 T CB -0.593 68.200 68.868 -0.124 0.000 0.939 367 T HN 1.973 nan 8.240 nan 0.000 0.506 368 G N 2.297 110.187 108.800 -1.516 0.000 2.756 368 G HA2 0.019 3.979 3.960 -0.000 0.000 0.678 368 G HA3 0.019 3.979 3.960 -0.000 0.000 0.678 368 G C -3.112 171.238 174.900 -0.917 0.000 1.349 368 G CA -0.669 43.437 45.100 -1.656 0.000 0.847 368 G HN 0.429 nan 8.290 nan 0.000 0.548 369 P HA 0.463 nan 4.420 nan 0.000 0.276 369 P C 0.756 177.960 177.300 -0.161 0.000 1.244 369 P CA 1.344 64.300 63.100 -0.240 0.000 0.801 369 P CB 0.849 32.465 31.700 -0.142 0.000 1.006 370 G N 1.503 110.235 108.800 -0.112 0.000 2.367 370 G HA2 -0.142 3.817 3.960 -0.000 0.000 0.295 370 G HA3 -0.142 3.817 3.960 -0.000 0.000 0.295 370 G C -2.047 172.811 174.900 -0.071 0.000 1.019 370 G CA -0.551 44.498 45.100 -0.085 0.000 1.224 370 G HN 0.549 nan 8.290 nan 0.000 0.510 371 P HA 0.365 nan 4.420 nan 0.000 0.272 371 P C 0.665 177.940 177.300 -0.041 0.000 1.223 371 P CA -0.090 62.984 63.100 -0.043 0.000 0.784 371 P CB 0.952 32.650 31.700 -0.004 0.000 0.923 372 S N 1.218 116.897 115.700 -0.036 0.000 2.634 372 S HA 0.318 4.788 4.470 -0.000 0.000 0.261 372 S C 0.798 175.371 174.600 -0.043 0.000 1.271 372 S CA -0.840 57.340 58.200 -0.034 0.000 0.985 372 S CB 0.057 63.245 63.200 -0.021 0.000 0.968 372 S HN 0.340 nan 8.310 nan 0.000 0.568 373 I N 2.772 123.304 120.570 -0.064 0.000 2.483 373 I HA 0.073 4.243 4.170 -0.000 0.000 0.291 373 I C 0.387 176.426 176.117 -0.130 0.000 1.112 373 I CA -0.204 61.035 61.300 -0.102 0.000 1.350 373 I CB -0.467 37.455 38.000 -0.129 0.000 1.419 373 I HN 0.688 nan 8.210 nan 0.000 0.523 374 N N 3.812 122.458 118.700 -0.091 0.000 2.143 374 N HA 0.118 4.858 4.740 -0.000 0.000 0.229 374 N C 0.086 175.621 175.510 0.041 0.000 1.294 374 N CA -0.299 52.739 53.050 -0.020 0.000 0.883 374 N CB 0.788 39.295 38.487 0.034 0.000 1.148 374 N HN 0.440 nan 8.380 nan 0.000 0.511 375 G N 0.316 109.092 108.800 -0.040 0.000 2.468 375 G HA2 0.534 4.494 3.960 -0.000 0.000 0.315 375 G HA3 0.534 4.494 3.960 -0.000 0.000 0.315 375 G C -1.296 173.554 174.900 -0.082 0.000 1.203 375 G CA -0.526 44.605 45.100 0.051 0.000 0.962 375 G HN 0.115 nan 8.290 nan 0.000 0.476 376 F N 2.087 122.005 119.950 -0.054 0.000 2.420 376 F HA 0.464 4.991 4.527 -0.000 0.000 0.352 376 F C 0.726 176.445 175.800 -0.136 0.000 1.108 376 F CA -0.327 57.620 58.000 -0.089 0.000 1.162 376 F CB 1.503 40.471 39.000 -0.054 0.000 1.118 376 F HN 0.157 nan 8.300 nan 0.000 0.510 377 I N 4.253 124.759 120.570 -0.107 0.000 2.389 377 I HA 0.222 4.392 4.170 -0.000 0.000 0.288 377 I C -0.458 175.633 176.117 -0.044 0.000 0.999 377 I CA -0.927 60.267 61.300 -0.177 0.000 1.129 377 I CB 1.332 38.983 38.000 -0.582 0.000 1.288 377 I HN 0.596 nan 8.210 nan 0.000 0.444 378 N N 5.275 123.987 118.700 0.020 0.000 2.725 378 N HA -0.209 4.531 4.740 -0.000 0.000 0.251 378 N C -0.350 175.205 175.510 0.076 0.000 1.031 378 N CA 1.164 54.240 53.050 0.043 0.000 0.720 378 N CB -0.851 37.656 38.487 0.033 0.000 0.930 378 N HN 0.807 nan 8.380 nan 0.000 0.543 379 D N -3.309 117.174 120.400 0.137 0.000 3.077 379 D HA -0.142 4.498 4.640 -0.000 0.000 0.212 379 D C -0.470 176.021 176.300 0.318 0.000 1.125 379 D CA 1.764 55.883 54.000 0.199 0.000 0.970 379 D CB -1.498 39.354 40.800 0.087 0.000 1.110 379 D HN 0.516 nan 8.370 nan 0.000 0.419 380 T N 1.025 115.710 114.554 0.217 0.000 2.841 380 T HA 0.491 4.841 4.350 -0.000 0.000 0.285 380 T C -2.679 171.823 174.700 -0.331 0.000 0.991 380 T CA -1.311 60.793 62.100 0.007 0.000 0.966 380 T CB 3.060 71.917 68.868 -0.018 0.000 0.962 380 T HN -0.179 nan 8.240 nan 0.000 0.438 381 P HA 0.215 nan 4.420 nan 0.000 0.276 381 P C 0.576 177.610 177.300 -0.444 0.000 1.264 381 P CA -0.291 62.216 63.100 -0.989 0.000 0.769 381 P CB 0.895 31.915 31.700 -1.133 0.000 0.840 382 V N 1.431 121.125 119.914 -0.367 0.000 3.426 382 V HA 0.304 4.423 4.120 -0.000 0.000 0.271 382 V C 0.465 176.445 176.094 -0.191 0.000 1.530 382 V CA 0.226 62.382 62.300 -0.239 0.000 1.021 382 V CB 0.158 31.815 31.823 -0.275 0.000 0.824 382 V HN 0.163 nan 8.190 nan 0.000 0.432 383 I N 2.010 122.458 120.570 -0.203 0.000 2.404 383 I HA 0.534 4.704 4.170 -0.000 0.000 0.293 383 I C 0.016 176.100 176.117 -0.055 0.000 0.992 383 I CA -0.550 60.687 61.300 -0.106 0.000 1.149 383 I CB 1.578 39.537 38.000 -0.067 0.000 1.315 383 I HN 0.209 nan 8.210 nan 0.000 0.446 384 R N 5.180 125.654 120.500 -0.043 0.000 2.205 384 R HA 0.456 4.796 4.340 -0.000 0.000 0.342 384 R C -1.254 175.023 176.300 -0.037 0.000 1.058 384 R CA -0.234 55.840 56.100 -0.042 0.000 0.904 384 R CB 0.460 30.729 30.300 -0.051 0.000 1.089 384 R HN 0.699 nan 8.270 nan 0.000 0.471 385 C N 6.001 125.277 119.300 -0.041 0.000 2.251 385 C HA 0.300 4.760 4.460 -0.000 0.000 0.323 385 C C -0.193 174.675 174.990 -0.202 0.000 1.241 385 C CA -1.115 57.794 59.018 -0.180 0.000 1.601 385 C CB -0.558 27.175 27.740 -0.011 0.000 2.251 385 C HN 0.725 nan 8.230 nan 0.000 0.488 386 F N 4.632 124.338 119.950 -0.407 0.000 2.445 386 F HA 0.678 5.205 4.527 -0.000 0.000 0.359 386 F C -0.196 175.435 175.800 -0.281 0.000 1.101 386 F CA -0.559 57.273 58.000 -0.279 0.000 1.177 386 F CB 0.155 39.014 39.000 -0.235 0.000 1.110 386 F HN 0.494 nan 8.300 nan 0.000 0.522 387 I N 7.133 127.228 120.570 -0.791 0.000 2.512 387 I HA 0.226 4.396 4.170 -0.000 0.000 0.287 387 I C -1.331 174.598 176.117 -0.315 0.000 1.069 387 I CA -0.555 60.531 61.300 -0.356 0.000 1.056 387 I CB 1.760 39.798 38.000 0.064 0.000 1.229 387 I HN 0.586 nan 8.210 nan 0.000 0.429 388 C N 7.941 127.123 119.300 -0.196 0.000 2.340 388 C HA 0.633 5.093 4.460 -0.000 0.000 0.323 388 C C -0.442 174.603 174.990 0.092 0.000 1.260 388 C CA -0.498 58.507 59.018 -0.022 0.000 1.464 388 C CB 0.275 28.047 27.740 0.054 0.000 2.156 388 C HN 0.676 nan 8.230 nan 0.000 0.476 389 L N 6.257 127.525 121.223 0.075 0.000 2.277 389 L HA 0.387 4.727 4.340 -0.000 0.000 0.284 389 L C 0.179 177.007 176.870 -0.070 0.000 1.028 389 L CA 0.182 55.050 54.840 0.047 0.000 0.835 389 L CB 1.338 43.469 42.059 0.121 0.000 1.215 389 L HN 0.626 nan 8.230 nan 0.000 0.425 390 T N 2.395 116.901 114.554 -0.079 0.000 2.788 390 T HA 0.315 4.665 4.350 -0.000 0.000 0.296 390 T C -0.110 174.529 174.700 -0.103 0.000 1.009 390 T CA -0.492 61.547 62.100 -0.101 0.000 0.949 390 T CB 1.016 69.835 68.868 -0.082 0.000 0.946 390 T HN 0.308 nan 8.240 nan 0.000 0.453 391 R N 3.591 124.033 120.500 -0.096 0.000 2.202 391 R HA 0.322 4.662 4.340 -0.000 0.000 0.334 391 R C -0.134 176.134 176.300 -0.053 0.000 1.036 391 R CA -0.119 55.934 56.100 -0.078 0.000 0.878 391 R CB -0.001 30.264 30.300 -0.059 0.000 1.067 391 R HN 0.525 nan 8.270 nan 0.000 0.457 392 D N 1.240 121.613 120.400 -0.046 0.000 2.387 392 D HA 0.031 4.670 4.640 -0.000 0.000 0.264 392 D C 1.035 177.324 176.300 -0.019 0.000 1.216 392 D CA 0.650 54.632 54.000 -0.029 0.000 1.138 392 D CB 0.174 40.959 40.800 -0.025 0.000 1.176 392 D HN 0.560 nan 8.370 nan 0.000 0.522 393 S N -0.097 115.595 115.700 -0.014 0.000 2.368 393 S HA -0.162 4.308 4.470 -0.000 0.000 0.224 393 S C 1.429 176.030 174.600 0.001 0.000 1.029 393 S CA 1.687 59.883 58.200 -0.006 0.000 0.988 393 S CB -0.022 63.175 63.200 -0.005 0.000 0.838 393 S HN 0.360 nan 8.310 nan 0.000 0.462 394 N N -0.542 118.158 118.700 0.001 0.000 2.297 394 N HA 0.308 5.048 4.740 -0.000 0.000 0.247 394 N C -0.318 175.200 175.510 0.014 0.000 1.138 394 N CA -0.047 53.011 53.050 0.013 0.000 0.813 394 N CB 0.237 38.734 38.487 0.016 0.000 1.496 394 N HN 0.321 nan 8.380 nan 0.000 0.480 395 L N 1.359 122.578 121.223 -0.007 0.000 2.344 395 L HA 0.568 4.908 4.340 -0.000 0.000 0.272 395 L C -0.522 176.285 176.870 -0.106 0.000 1.035 395 L CA -1.161 53.660 54.840 -0.032 0.000 0.807 395 L CB 2.136 44.183 42.059 -0.020 0.000 1.237 395 L HN -0.218 nan 8.230 nan 0.000 0.442 396 V N 0.819 120.586 119.914 -0.245 0.000 2.370 396 V HA 0.266 4.386 4.120 -0.000 0.000 0.283 396 V C 0.111 175.956 176.094 -0.415 0.000 1.023 396 V CA -0.506 61.566 62.300 -0.379 0.000 0.857 396 V CB 1.430 32.880 31.823 -0.622 0.000 0.985 396 V HN 0.760 nan 8.190 nan 0.000 0.443 397 T N 4.715 119.143 114.554 -0.209 0.000 2.771 397 T HA 0.401 4.750 4.350 -0.000 0.000 0.291 397 T C -0.031 174.640 174.700 -0.048 0.000 0.954 397 T CA -0.285 61.751 62.100 -0.107 0.000 1.045 397 T CB 1.290 70.133 68.868 -0.041 0.000 0.917 397 T HN 0.354 nan 8.240 nan 0.000 0.484 398 V N 5.229 125.180 119.914 0.061 0.000 2.385 398 V HA 0.317 4.437 4.120 -0.000 0.000 0.269 398 V C 0.445 176.688 176.094 0.249 0.000 1.043 398 V CA -0.774 61.669 62.300 0.239 0.000 0.906 398 V CB 0.682 32.790 31.823 0.475 0.000 0.995 398 V HN 0.805 nan 8.190 nan 0.000 0.467 399 N N 3.839 122.663 118.700 0.207 0.000 2.407 399 N HA 0.735 5.474 4.740 -0.000 0.000 0.277 399 N C -0.949 174.688 175.510 0.211 0.000 0.995 399 N CA -0.096 53.071 53.050 0.196 0.000 0.903 399 N CB 2.138 40.738 38.487 0.189 0.000 1.218 399 N HN 0.785 nan 8.380 nan 0.000 0.487 400 A N 1.938 124.871 122.820 0.188 0.000 2.547 400 A HA 0.669 4.988 4.320 -0.000 0.000 0.297 400 A C -1.128 176.403 177.584 -0.087 0.000 1.056 400 A CA -0.579 51.456 52.037 -0.004 0.000 0.688 400 A CB 1.170 20.139 19.000 -0.051 0.000 1.282 400 A HN 0.658 nan 8.150 nan 0.000 0.400 401 S N 0.051 115.519 115.700 -0.386 0.000 2.579 401 S HA 0.916 5.386 4.470 -0.000 0.000 0.272 401 S C -1.167 172.981 174.600 -0.754 0.000 1.141 401 S CA -0.672 57.329 58.200 -0.333 0.000 0.843 401 S CB 1.156 64.307 63.200 -0.082 0.000 1.122 401 S HN 0.794 nan 8.310 nan 0.000 0.468 402 F N 0.048 119.955 119.950 -0.073 0.000 2.569 402 F HA 0.685 5.212 4.527 -0.000 0.000 0.312 402 F C -0.763 174.852 175.800 -0.309 0.000 1.109 402 F CA -0.970 56.904 58.000 -0.211 0.000 0.919 402 F CB 2.460 41.267 39.000 -0.322 0.000 1.211 402 F HN 0.473 nan 8.300 nan 0.000 0.446 403 V N 2.020 121.863 119.914 -0.118 0.000 2.443 403 V HA 0.619 4.738 4.120 -0.000 0.000 0.293 403 V C 0.264 176.289 176.094 -0.116 0.000 1.021 403 V CA -0.973 61.247 62.300 -0.133 0.000 0.848 403 V CB 1.457 33.242 31.823 -0.064 0.000 0.998 403 V HN 0.954 nan 8.190 nan 0.000 0.424 404 G N 3.615 112.359 108.800 -0.093 0.000 2.442 404 G HA2 0.513 4.472 3.960 -0.000 0.000 0.249 404 G HA3 0.513 4.472 3.960 -0.000 0.000 0.249 404 G C -0.409 174.563 174.900 0.120 0.000 1.263 404 G CA -0.065 45.121 45.100 0.144 0.000 0.846 404 G HN 0.595 nan 8.290 nan 0.000 0.555 405 E N 0.302 120.565 120.200 0.105 0.000 2.359 405 E HA 0.595 4.945 4.350 -0.000 0.000 0.266 405 E C 0.939 177.588 176.600 0.083 0.000 0.920 405 E CA 0.115 56.551 56.400 0.060 0.000 0.788 405 E CB 1.661 31.363 29.700 0.003 0.000 1.279 405 E HN 0.902 nan 8.360 nan 0.000 0.438 406 G N 1.270 110.094 108.800 0.041 0.000 2.660 406 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.321 406 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.321 406 G C 0.981 175.893 174.900 0.020 0.000 1.246 406 G CA 0.785 45.901 45.100 0.026 0.000 1.000 406 G HN 0.695 nan 8.290 nan 0.000 0.550 407 G N -1.300 107.506 108.800 0.009 0.000 2.509 407 G HA2 0.134 4.094 3.960 -0.000 0.000 0.218 407 G HA3 0.134 4.094 3.960 -0.000 0.000 0.218 407 G C 1.220 175.949 174.900 -0.285 0.000 1.124 407 G CA 1.533 46.554 45.100 -0.132 0.000 0.776 407 G HN 0.643 nan 8.290 nan 0.000 0.547 408 Y N -0.950 119.324 120.300 -0.043 0.000 2.555 408 Y HA 0.341 4.891 4.550 -0.000 0.000 0.259 408 Y C 2.344 178.306 175.900 0.103 0.000 1.179 408 Y CA -0.580 57.519 58.100 -0.002 0.000 1.230 408 Y CB 0.358 38.818 38.460 0.001 0.000 1.146 408 Y HN 0.046 nan 8.280 nan 0.000 0.526 409 R N 0.637 121.223 120.500 0.143 0.000 2.096 409 R HA -0.009 4.331 4.340 -0.000 0.000 0.235 409 R C -0.098 176.290 176.300 0.146 0.000 1.127 409 R CA 1.168 57.350 56.100 0.137 0.000 0.968 409 R CB 0.079 30.419 30.300 0.067 0.000 0.861 409 R HN 0.210 nan 8.270 nan 0.000 0.440 410 I N 1.459 122.072 120.570 0.071 0.000 2.465 410 I HA 0.221 4.391 4.170 -0.000 0.000 0.291 410 I C -0.642 175.461 176.117 -0.023 0.000 1.014 410 I CA -1.181 60.149 61.300 0.050 0.000 1.093 410 I CB 2.123 40.132 38.000 0.014 0.000 1.267 410 I HN -0.167 nan 8.210 nan 0.000 0.431 411 V N 2.412 122.315 119.914 -0.018 0.000 2.667 411 V HA 0.812 4.932 4.120 -0.000 0.000 0.308 411 V C 0.082 176.143 176.094 -0.055 0.000 1.048 411 V CA -0.469 61.750 62.300 -0.135 0.000 0.928 411 V CB 1.438 33.104 31.823 -0.262 0.000 1.004 411 V HN 0.807 nan 8.190 nan 0.000 0.444 412 S N 2.010 117.652 115.700 -0.096 0.000 2.704 412 S HA 0.675 5.145 4.470 -0.000 0.000 0.305 412 S C -2.076 172.529 174.600 0.007 0.000 1.107 412 S CA -1.682 56.499 58.200 -0.032 0.000 0.993 412 S CB 1.682 64.849 63.200 -0.056 0.000 1.110 412 S HN 0.526 nan 8.310 nan 0.000 0.534 413 P HA -0.102 nan 4.420 nan 0.000 0.218 413 P C 1.331 178.668 177.300 0.062 0.000 1.146 413 P CA 1.698 64.844 63.100 0.078 0.000 0.813 413 P CB -0.379 31.352 31.700 0.051 0.000 0.778 414 T N -5.230 109.325 114.554 0.002 0.000 3.129 414 T HA 0.036 4.386 4.350 -0.000 0.000 0.251 414 T C 0.837 175.495 174.700 -0.069 0.000 1.117 414 T CA -0.243 61.847 62.100 -0.018 0.000 1.034 414 T CB -0.665 68.183 68.868 -0.032 0.000 0.968 414 T HN -0.018 nan 8.240 nan 0.000 0.526 415 Q N 3.505 123.211 119.800 -0.156 0.000 2.315 415 Q HA 0.194 4.533 4.340 -0.000 0.000 0.289 415 Q C 0.085 175.924 176.000 -0.268 0.000 1.044 415 Q CA -0.151 55.429 55.803 -0.372 0.000 0.920 415 Q CB 0.456 28.666 28.738 -0.880 0.000 1.214 415 Q HN 0.547 nan 8.270 nan 0.000 0.392 416 S N 3.225 118.827 115.700 -0.163 0.000 2.601 416 S HA 0.317 4.787 4.470 -0.000 0.000 0.271 416 S C -0.234 174.430 174.600 0.107 0.000 1.305 416 S CA -0.830 57.373 58.200 0.005 0.000 1.022 416 S CB 0.877 64.102 63.200 0.041 0.000 0.940 416 S HN 0.734 nan 8.310 nan 0.000 0.525 417 Q N 0.934 120.872 119.800 0.230 0.000 2.354 417 Q HA 0.555 4.895 4.340 -0.000 0.000 0.244 417 Q C -0.646 175.561 176.000 0.345 0.000 0.969 417 Q CA -0.252 55.747 55.803 0.327 0.000 0.885 417 Q CB 0.553 29.424 28.738 0.220 0.000 1.241 417 Q HN 0.752 nan 8.270 nan 0.000 0.461 418 F N -2.659 117.453 119.950 0.270 0.000 2.668 418 F HA 0.674 5.200 4.527 -0.000 0.000 0.309 418 F C -1.092 174.853 175.800 0.241 0.000 1.117 418 F CA -1.070 57.048 58.000 0.197 0.000 0.951 418 F CB 1.406 40.491 39.000 0.142 0.000 1.323 418 F HN 0.252 nan 8.300 nan 0.000 0.451 419 S N 1.904 117.808 115.700 0.340 0.000 2.473 419 S HA 0.697 5.167 4.470 -0.000 0.000 0.307 419 S C -0.888 173.926 174.600 0.356 0.000 1.094 419 S CA -0.729 57.606 58.200 0.226 0.000 1.070 419 S CB 1.320 64.584 63.200 0.108 0.000 1.019 419 S HN 0.604 nan 8.310 nan 0.000 0.480 420 L N 4.373 125.816 121.223 0.367 0.000 2.277 420 L HA 0.521 4.861 4.340 -0.000 0.000 0.284 420 L C -0.742 176.273 176.870 0.242 0.000 1.028 420 L CA -0.320 54.729 54.840 0.349 0.000 0.835 420 L CB 0.439 42.774 42.059 0.460 0.000 1.215 420 L HN 0.500 nan 8.230 nan 0.000 0.425 421 I N 3.837 124.484 120.570 0.127 0.000 2.331 421 I HA 0.310 4.480 4.170 -0.000 0.000 0.292 421 I C 0.076 176.177 176.117 -0.027 0.000 0.998 421 I CA -0.204 61.113 61.300 0.029 0.000 1.267 421 I CB 1.367 39.361 38.000 -0.009 0.000 1.386 421 I HN 0.525 nan 8.210 nan 0.000 0.476 422 M N 6.223 125.781 119.600 -0.070 0.000 2.113 422 M HA 0.338 4.818 4.480 -0.000 0.000 0.352 422 M C -0.473 175.619 176.300 -0.348 0.000 1.170 422 M CA -0.209 54.928 55.300 -0.273 0.000 1.053 422 M CB 0.839 33.302 32.600 -0.228 0.000 1.601 422 M HN 0.493 nan 8.290 nan 0.000 0.459 423 E N 2.888 122.812 120.200 -0.460 0.000 2.166 423 E HA 0.571 4.921 4.350 -0.000 0.000 0.275 423 E C -1.488 174.820 176.600 -0.488 0.000 0.941 423 E CA -0.359 55.857 56.400 -0.306 0.000 0.784 423 E CB 1.749 31.349 29.700 -0.166 0.000 1.115 423 E HN 0.388 nan 8.360 nan 0.000 0.399 424 F N 1.573 121.563 119.950 0.066 0.000 2.563 424 F HA 0.198 4.725 4.527 -0.000 0.000 0.316 424 F C 0.496 176.393 175.800 0.163 0.000 1.076 424 F CA -1.116 56.971 58.000 0.146 0.000 0.921 424 F CB 1.307 40.436 39.000 0.215 0.000 1.209 424 F HN 0.414 nan 8.300 nan 0.000 0.462 425 D N 0.500 121.112 120.400 0.354 0.000 2.447 425 D HA 0.121 4.761 4.640 -0.000 0.000 0.265 425 D C 0.627 177.027 176.300 0.168 0.000 1.250 425 D CA -0.313 53.799 54.000 0.186 0.000 1.046 425 D CB 0.382 41.286 40.800 0.173 0.000 1.095 425 D HN 0.522 nan 8.370 nan 0.000 0.555 426 Q N -1.238 118.449 119.800 -0.189 0.000 2.364 426 Q HA 0.044 4.384 4.340 -0.000 0.000 0.207 426 Q C 0.751 176.595 176.000 -0.260 0.000 0.970 426 Q CA 1.154 56.752 55.803 -0.342 0.000 0.888 426 Q CB -0.443 27.840 28.738 -0.759 0.000 0.951 426 Q HN 0.483 nan 8.270 nan 0.000 0.469 427 F N -0.801 119.314 119.950 0.275 0.000 2.641 427 F HA 0.446 4.973 4.527 -0.000 0.000 0.302 427 F C 1.285 177.262 175.800 0.295 0.000 1.098 427 F CA -0.150 57.994 58.000 0.239 0.000 1.318 427 F CB 0.227 39.328 39.000 0.167 0.000 1.035 427 F HN 0.088 nan 8.300 nan 0.000 0.551 428 G N 0.728 109.779 108.800 0.419 0.000 2.147 428 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.244 428 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.244 428 G C 0.020 175.300 174.900 0.634 0.000 1.005 428 G CA -0.343 44.973 45.100 0.360 0.000 0.713 428 G HN 0.424 nan 8.290 nan 0.000 0.515 429 Q N -0.702 119.506 119.800 0.680 0.000 2.256 429 Q HA 0.605 4.945 4.340 -0.000 0.000 0.254 429 Q C 0.289 176.643 176.000 0.590 0.000 0.916 429 Q CA -0.976 55.260 55.803 0.722 0.000 0.932 429 Q CB 2.021 31.079 28.738 0.534 0.000 1.207 429 Q HN 0.301 nan 8.270 nan 0.000 0.426 430 L N 3.071 124.594 121.223 0.499 0.000 2.513 430 L HA 0.076 4.416 4.340 -0.000 0.000 0.272 430 L C -0.479 176.374 176.870 -0.028 0.000 1.187 430 L CA 1.050 55.849 54.840 -0.067 0.000 0.895 430 L CB 0.249 42.119 42.059 -0.315 0.000 1.147 430 L HN 0.655 nan 8.230 nan 0.000 0.483 431 M N 2.655 122.167 119.600 -0.146 0.000 2.245 431 M HA 0.216 4.696 4.480 -0.000 0.000 0.292 431 M C 1.321 177.554 176.300 -0.111 0.000 1.176 431 M CA 0.048 55.306 55.300 -0.069 0.000 1.035 431 M CB 1.375 33.938 32.600 -0.061 0.000 1.440 431 M HN 0.730 nan 8.290 nan 0.000 0.494 432 S N -2.111 113.544 115.700 -0.075 0.000 2.575 432 S HA -0.011 4.459 4.470 -0.000 0.000 0.215 432 S C 1.168 175.686 174.600 -0.136 0.000 0.966 432 S CA 0.501 58.645 58.200 -0.093 0.000 0.911 432 S CB -0.734 62.432 63.200 -0.057 0.000 0.780 432 S HN 0.861 nan 8.310 nan 0.000 0.514 433 T N -1.897 112.579 114.554 -0.130 0.000 3.044 433 T HA 0.386 4.736 4.350 -0.000 0.000 0.250 433 T C 1.076 175.689 174.700 -0.144 0.000 1.081 433 T CA 0.215 62.238 62.100 -0.127 0.000 1.040 433 T CB -0.145 68.669 68.868 -0.090 0.000 0.962 433 T HN 0.401 nan 8.240 nan 0.000 0.506 434 G N 1.096 109.798 108.800 -0.164 0.000 2.588 434 G HA2 0.342 4.302 3.960 -0.000 0.000 0.281 434 G HA3 0.342 4.302 3.960 -0.000 0.000 0.281 434 G C 0.341 175.166 174.900 -0.125 0.000 1.236 434 G CA -0.718 44.298 45.100 -0.139 0.000 0.969 434 G HN 0.293 nan 8.290 nan 0.000 0.504 435 N N -1.278 117.402 118.700 -0.033 0.000 2.331 435 N HA 0.013 4.753 4.740 -0.000 0.000 0.180 435 N C 0.301 175.906 175.510 0.159 0.000 1.019 435 N CA 0.647 53.742 53.050 0.074 0.000 0.881 435 N CB 0.090 38.666 38.487 0.150 0.000 0.972 435 N HN 0.324 nan 8.380 nan 0.000 0.435 436 I N 1.035 121.638 120.570 0.055 0.000 2.389 436 I HA 0.285 4.455 4.170 -0.000 0.000 0.288 436 I C -0.777 175.250 176.117 -0.150 0.000 0.999 436 I CA -0.856 60.454 61.300 0.015 0.000 1.129 436 I CB 1.407 39.408 38.000 0.002 0.000 1.288 436 I HN 0.162 nan 8.210 nan 0.000 0.444 437 N N 1.955 120.578 118.700 -0.128 0.000 3.204 437 N HA 0.255 4.995 4.740 -0.000 0.000 0.285 437 N C 0.173 175.613 175.510 -0.116 0.000 1.536 437 N CA -0.684 52.257 53.050 -0.182 0.000 0.832 437 N CB 0.851 39.233 38.487 -0.174 0.000 1.645 437 N HN 0.297 nan 8.380 nan 0.000 0.586 438 S N -2.352 113.300 115.700 -0.079 0.000 2.603 438 S HA -0.083 4.387 4.470 -0.000 0.000 0.229 438 S C 1.239 175.876 174.600 0.062 0.000 0.972 438 S CA 0.827 59.041 58.200 0.022 0.000 0.935 438 S CB -1.351 61.883 63.200 0.057 0.000 0.769 438 S HN 0.813 nan 8.310 nan 0.000 0.536 439 T N -0.792 113.787 114.554 0.041 0.000 3.085 439 T HA 0.069 4.419 4.350 -0.000 0.000 0.263 439 T C 0.724 175.485 174.700 0.102 0.000 1.127 439 T CA 0.512 62.655 62.100 0.071 0.000 1.103 439 T CB -0.655 68.254 68.868 0.068 0.000 0.921 439 T HN 0.444 nan 8.240 nan 0.000 0.510 440 T N 1.634 116.253 114.554 0.109 0.000 2.952 440 T HA 0.451 4.801 4.350 -0.000 0.000 0.286 440 T C -0.159 174.631 174.700 0.149 0.000 1.024 440 T CA -0.761 61.408 62.100 0.115 0.000 1.029 440 T CB 1.321 70.253 68.868 0.106 0.000 1.094 440 T HN 0.071 nan 8.240 nan 0.000 0.515 441 T N 3.325 117.952 114.554 0.122 0.000 2.831 441 T HA 0.175 4.525 4.350 -0.000 0.000 0.291 441 T C -0.793 174.044 174.700 0.229 0.000 0.981 441 T CA 0.070 62.245 62.100 0.125 0.000 1.174 441 T CB -0.359 68.531 68.868 0.035 0.000 0.929 441 T HN 0.520 nan 8.240 nan 0.000 0.532 442 W N 2.085 123.388 121.300 0.005 0.000 3.818 442 W HA 0.469 5.128 4.660 -0.000 0.000 0.283 442 W C -0.436 176.106 176.519 0.038 0.000 1.265 442 W CA -0.511 56.836 57.345 0.003 0.000 1.226 442 W CB 1.458 30.933 29.460 0.025 0.000 1.281 442 W HN 1.021 nan 8.180 nan 0.000 0.539 443 G N 2.456 110.803 108.800 -0.754 0.000 2.345 443 G HA2 0.094 4.054 3.960 -0.000 0.000 0.285 443 G HA3 0.094 4.054 3.960 -0.000 0.000 0.285 443 G C -1.719 172.873 174.900 -0.514 0.000 1.297 443 G CA -1.013 43.755 45.100 -0.553 0.000 0.875 443 G HN 0.499 nan 8.290 nan 0.000 0.506 444 E N 0.234 120.296 120.200 -0.230 0.000 2.338 444 E HA 0.380 4.730 4.350 -0.000 0.000 0.272 444 E C -0.110 176.439 176.600 -0.085 0.000 1.029 444 E CA -0.421 55.867 56.400 -0.187 0.000 0.872 444 E CB 0.700 30.453 29.700 0.088 0.000 1.015 444 E HN 0.447 nan 8.360 nan 0.000 0.417 445 K N 5.840 126.053 120.400 -0.311 0.000 2.262 445 K HA 0.289 4.609 4.320 -0.000 0.000 0.282 445 K C -2.425 174.040 176.600 -0.226 0.000 1.066 445 K CA -2.059 53.969 56.287 -0.432 0.000 0.901 445 K CB 0.860 32.609 32.500 -1.252 0.000 1.089 445 K HN 0.281 nan 8.250 nan 0.000 0.476 446 P HA -0.015 nan 4.420 nan 0.000 0.271 446 P C -1.101 176.194 177.300 -0.008 0.000 1.216 446 P CA -0.376 62.724 63.100 0.000 0.000 0.776 446 P CB 0.372 32.098 31.700 0.044 0.000 0.881 447 W N 3.080 124.316 121.300 -0.107 0.000 2.322 447 W HA 0.338 4.998 4.660 -0.000 0.000 0.328 447 W C 1.242 177.722 176.519 -0.065 0.000 1.395 447 W CA 2.242 59.528 57.345 -0.098 0.000 1.267 447 W CB -0.068 29.346 29.460 -0.077 0.000 1.259 447 W HN 0.802 nan 8.180 nan 0.000 0.560 448 G N 3.289 111.772 108.800 -0.529 0.000 2.195 448 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.224 448 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.224 448 G C -0.412 174.363 174.900 -0.207 0.000 0.990 448 G CA 0.186 45.047 45.100 -0.397 0.000 0.639 448 G HN 1.083 nan 8.290 nan 0.000 0.514 449 N N -1.531 117.080 118.700 -0.148 0.000 2.934 449 N HA 0.544 5.284 4.740 -0.000 0.000 0.253 449 N C -0.285 175.230 175.510 0.008 0.000 1.466 449 N CA -0.796 52.221 53.050 -0.055 0.000 0.858 449 N CB 0.271 38.760 38.487 0.002 0.000 1.459 449 N HN -0.147 nan 8.380 nan 0.000 0.532 450 N N -0.803 117.968 118.700 0.119 0.000 2.279 450 N HA 0.102 4.842 4.740 -0.000 0.000 0.226 450 N C -0.473 175.264 175.510 0.378 0.000 1.126 450 N CA 0.059 53.319 53.050 0.349 0.000 0.846 450 N CB -0.024 38.622 38.487 0.264 0.000 1.050 450 N HN 0.815 nan 8.380 nan 0.000 0.502 451 T N -2.022 112.682 114.554 0.250 0.000 2.813 451 T HA 0.375 4.724 4.350 -0.000 0.000 0.297 451 T C 0.386 175.281 174.700 0.326 0.000 1.036 451 T CA -0.440 61.782 62.100 0.202 0.000 1.044 451 T CB 1.402 70.344 68.868 0.123 0.000 0.993 451 T HN -0.197 nan 8.240 nan 0.000 0.535 452 V N 2.886 122.919 119.914 0.198 0.000 2.350 452 V HA 0.317 4.437 4.120 -0.000 0.000 0.285 452 V C -0.317 175.858 176.094 0.136 0.000 1.014 452 V CA -0.832 61.579 62.300 0.185 0.000 0.831 452 V CB 1.226 33.052 31.823 0.006 0.000 1.000 452 V HN 0.826 nan 8.190 nan 0.000 0.433 453 Q N 7.017 126.907 119.800 0.151 0.000 2.390 453 Q HA 0.308 4.648 4.340 -0.000 0.000 0.249 453 Q C -1.746 174.405 176.000 0.252 0.000 0.996 453 Q CA -1.974 53.930 55.803 0.168 0.000 0.899 453 Q CB 2.012 30.847 28.738 0.162 0.000 1.216 453 Q HN 0.467 nan 8.270 nan 0.000 0.465 454 P HA -0.035 nan 4.420 nan 0.000 0.240 454 P C 0.292 177.797 177.300 0.343 0.000 1.190 454 P CA 0.176 63.473 63.100 0.329 0.000 0.781 454 P CB 0.610 32.439 31.700 0.216 0.000 0.931 455 R N 1.858 122.475 120.500 0.194 0.000 2.404 455 R HA 0.198 4.538 4.340 -0.000 0.000 0.315 455 R C -2.156 173.977 176.300 -0.279 0.000 1.032 455 R CA -1.510 54.593 56.100 0.006 0.000 0.992 455 R CB -0.123 30.178 30.300 0.002 0.000 0.959 455 R HN 0.054 nan 8.270 nan 0.000 0.428 456 P HA 0.026 nan 4.420 nan 0.000 0.269 456 P C -0.976 175.747 177.300 -0.961 0.000 1.215 456 P CA -0.103 62.196 63.100 -1.335 0.000 0.780 456 P CB 1.117 32.365 31.700 -0.753 0.000 0.898 457 S N -0.425 114.489 115.700 -1.309 0.000 2.569 457 S HA 0.348 4.818 4.470 -0.000 0.000 0.280 457 S C 0.924 175.246 174.600 -0.464 0.000 1.111 457 S CA -0.477 57.321 58.200 -0.670 0.000 0.887 457 S CB 0.399 63.309 63.200 -0.484 0.000 1.095 457 S HN 0.649 nan 8.310 nan 0.000 0.476 458 H N 1.120 120.109 119.070 -0.136 0.000 2.457 458 H HA -0.034 4.522 4.556 -0.000 0.000 0.297 458 H C 1.748 177.135 175.328 0.098 0.000 1.092 458 H CA 2.180 58.227 56.048 -0.002 0.000 1.309 458 H CB -1.043 28.721 29.762 0.003 0.000 1.382 458 H HN 0.585 nan 8.280 nan 0.000 0.535 459 T N -3.485 110.922 114.554 -0.244 0.000 3.007 459 T HA -0.164 4.186 4.350 -0.000 0.000 0.270 459 T C 1.295 176.144 174.700 0.247 0.000 1.107 459 T CA 0.684 62.797 62.100 0.021 0.000 1.118 459 T CB -0.474 68.355 68.868 -0.065 0.000 0.889 459 T HN 0.412 nan 8.240 nan 0.000 0.506 460 W N 2.180 123.472 121.300 -0.014 0.000 2.374 460 W HA 0.198 4.858 4.660 -0.000 0.000 0.288 460 W C 2.410 178.935 176.519 0.009 0.000 1.218 460 W CA -0.152 57.205 57.345 0.021 0.000 1.245 460 W CB -0.618 28.896 29.460 0.089 0.000 1.126 460 W HN 0.291 nan 8.180 nan 0.000 0.545 461 K N 0.462 121.027 120.400 0.276 0.000 2.152 461 K HA -0.184 4.136 4.320 -0.000 0.000 0.206 461 K C 1.836 178.448 176.600 0.020 0.000 1.048 461 K CA 1.259 57.625 56.287 0.133 0.000 0.933 461 K CB -0.470 32.149 32.500 0.199 0.000 0.721 461 K HN 0.157 nan 8.250 nan 0.000 0.447 462 L N 0.147 121.410 121.223 0.068 0.000 2.265 462 L HA -0.197 4.143 4.340 -0.000 0.000 0.215 462 L C 2.127 178.989 176.870 -0.013 0.000 1.117 462 L CA 0.506 55.366 54.840 0.034 0.000 0.782 462 L CB -0.265 41.826 42.059 0.053 0.000 0.914 462 L HN 0.309 nan 8.230 nan 0.000 0.441 463 C N -0.652 118.618 119.300 -0.050 0.000 2.576 463 C HA 0.141 4.601 4.460 -0.000 0.000 0.267 463 C C 1.346 176.278 174.990 -0.096 0.000 1.364 463 C CA -0.499 58.471 59.018 -0.080 0.000 1.723 463 C CB -0.741 26.927 27.740 -0.118 0.000 1.778 463 C HN 0.288 nan 8.230 nan 0.000 0.572 464 M N 2.335 121.789 119.600 -0.244 0.000 2.255 464 M HA 0.278 4.758 4.480 -0.000 0.000 0.336 464 M C -2.443 173.716 176.300 -0.234 0.000 1.135 464 M CA -2.827 52.151 55.300 -0.536 0.000 1.145 464 M CB -0.116 31.712 32.600 -1.287 0.000 1.473 464 M HN -0.161 nan 8.290 nan 0.000 0.462 465 P HA 0.010 nan 4.420 nan 0.000 0.275 465 P C -0.241 177.193 177.300 0.222 0.000 1.276 465 P CA -0.203 62.799 63.100 -0.165 0.000 0.782 465 P CB -0.160 31.114 31.700 -0.709 0.000 0.851 466 N N 4.199 123.097 118.700 0.330 0.000 2.047 466 N HA -0.167 4.572 4.740 -0.000 0.000 0.292 466 N C 1.488 177.157 175.510 0.264 0.000 1.356 466 N CA 0.390 53.590 53.050 0.251 0.000 0.836 466 N CB 0.536 39.110 38.487 0.146 0.000 1.113 466 N HN 0.429 nan 8.380 nan 0.000 0.495 467 R N 2.802 123.454 120.500 0.254 0.000 2.236 467 R HA -0.031 4.308 4.340 -0.000 0.000 0.208 467 R C 1.333 177.671 176.300 0.064 0.000 1.036 467 R CA 0.872 57.078 56.100 0.177 0.000 1.001 467 R CB 0.024 30.384 30.300 0.101 0.000 0.896 467 R HN 0.598 nan 8.270 nan 0.000 0.464 468 E N 1.014 121.229 120.200 0.026 0.000 2.086 468 E HA -0.051 4.299 4.350 -0.000 0.000 0.190 468 E C 1.834 178.375 176.600 -0.098 0.000 0.975 468 E CA 0.603 56.987 56.400 -0.026 0.000 0.813 468 E CB 0.325 30.014 29.700 -0.019 0.000 0.768 468 E HN 0.187 nan 8.360 nan 0.000 0.457 469 V N 0.468 120.264 119.914 -0.195 0.000 2.343 469 V HA -0.217 3.903 4.120 -0.000 0.000 0.247 469 V C 0.774 176.533 176.094 -0.558 0.000 1.051 469 V CA 1.483 63.508 62.300 -0.458 0.000 1.036 469 V CB -0.401 30.975 31.823 -0.745 0.000 0.654 469 V HN 0.303 nan 8.190 nan 0.000 0.451 470 Y N -0.092 120.213 120.300 0.009 0.000 2.724 470 Y HA 0.298 4.848 4.550 -0.000 0.000 0.370 470 Y C 1.770 177.658 175.900 -0.019 0.000 0.978 470 Y CA -0.207 57.885 58.100 -0.014 0.000 1.443 470 Y CB -0.069 38.367 38.460 -0.039 0.000 1.386 470 Y HN 0.202 nan 8.280 nan 0.000 0.557 471 S N -1.715 114.013 115.700 0.047 0.000 2.489 471 S HA 0.009 4.478 4.470 -0.000 0.000 0.228 471 S C 0.869 175.478 174.600 0.015 0.000 0.995 471 S CA 0.548 58.759 58.200 0.018 0.000 0.934 471 S CB -0.358 62.837 63.200 -0.009 0.000 0.771 471 S HN 0.391 nan 8.310 nan 0.000 0.522 472 T N -0.556 114.016 114.554 0.030 0.000 2.908 472 T HA 0.671 5.021 4.350 -0.000 0.000 0.290 472 T C -3.417 171.310 174.700 0.044 0.000 1.034 472 T CA -2.427 59.687 62.100 0.023 0.000 1.010 472 T CB 1.189 70.064 68.868 0.012 0.000 1.068 472 T HN -0.138 nan 8.240 nan 0.000 0.481 473 P HA 0.425 nan 4.420 nan 0.000 0.265 473 P C -0.909 176.396 177.300 0.009 0.000 1.193 473 P CA -0.126 62.970 63.100 -0.007 0.000 0.765 473 P CB 0.250 31.929 31.700 -0.035 0.000 0.823 474 A N 2.383 125.196 122.820 -0.010 0.000 2.350 474 A HA 0.893 5.213 4.320 -0.000 0.000 0.318 474 A C -0.841 176.686 177.584 -0.094 0.000 1.132 474 A CA -0.412 51.626 52.037 0.001 0.000 0.811 474 A CB 1.564 20.629 19.000 0.108 0.000 1.313 474 A HN 0.551 nan 8.150 nan 0.000 0.454 475 A N -0.055 122.725 122.820 -0.066 0.000 2.572 475 A HA 0.812 5.132 4.320 -0.000 0.000 0.295 475 A C -0.684 176.866 177.584 -0.057 0.000 1.072 475 A CA -0.437 51.535 52.037 -0.108 0.000 0.691 475 A CB 1.404 20.347 19.000 -0.095 0.000 1.291 475 A HN 0.955 nan 8.150 nan 0.000 0.404 476 T N 1.889 116.396 114.554 -0.078 0.000 2.906 476 T HA 0.448 4.798 4.350 -0.000 0.000 0.302 476 T C -0.668 174.070 174.700 0.064 0.000 1.002 476 T CA 0.019 62.146 62.100 0.046 0.000 0.988 476 T CB 0.732 69.718 68.868 0.196 0.000 0.972 476 T HN 0.631 nan 8.240 nan 0.000 0.447 477 I N 3.232 123.837 120.570 0.059 0.000 2.325 477 I HA 0.536 4.705 4.170 -0.000 0.000 0.291 477 I C -0.370 175.809 176.117 0.103 0.000 1.019 477 I CA 0.215 61.549 61.300 0.057 0.000 1.302 477 I CB 0.452 38.453 38.000 0.001 0.000 1.401 477 I HN 0.529 nan 8.210 nan 0.000 0.485 478 S N 6.606 122.390 115.700 0.140 0.000 2.568 478 S HA 0.494 4.963 4.470 -0.000 0.000 0.293 478 S C -0.519 174.108 174.600 0.045 0.000 1.089 478 S CA -0.797 57.457 58.200 0.089 0.000 0.945 478 S CB 1.757 65.000 63.200 0.072 0.000 1.077 478 S HN 0.702 nan 8.310 nan 0.000 0.485 479 R N 0.175 120.687 120.500 0.021 0.000 2.638 479 R HA 0.106 4.445 4.340 -0.000 0.000 0.268 479 R C -0.799 175.520 176.300 0.031 0.000 1.006 479 R CA 0.373 56.483 56.100 0.016 0.000 1.088 479 R CB -0.014 30.293 30.300 0.011 0.000 0.950 479 R HN 0.660 nan 8.270 nan 0.000 0.419 480 C N 5.410 124.738 119.300 0.046 0.000 2.814 480 C HA 0.475 4.934 4.460 -0.000 0.000 0.269 480 C C 0.506 175.558 174.990 0.104 0.000 1.090 480 C CA -0.327 58.751 59.018 0.099 0.000 1.492 480 C CB -0.407 27.424 27.740 0.152 0.000 1.825 480 C HN 0.979 nan 8.230 nan 0.000 0.442 481 G N 4.762 113.614 108.800 0.086 0.000 2.380 481 G HA2 0.429 4.388 3.960 -0.000 0.000 0.242 481 G HA3 0.429 4.388 3.960 -0.000 0.000 0.242 481 G C -0.572 174.401 174.900 0.122 0.000 1.298 481 G CA -0.048 45.102 45.100 0.083 0.000 0.878 481 G HN 0.820 nan 8.290 nan 0.000 0.542 482 L N 1.832 123.132 121.223 0.129 0.000 2.329 482 L HA 0.302 4.642 4.340 -0.000 0.000 0.279 482 L C 0.435 177.376 176.870 0.118 0.000 1.014 482 L CA -0.738 54.201 54.840 0.166 0.000 0.814 482 L CB 1.798 43.994 42.059 0.229 0.000 1.257 482 L HN 0.627 nan 8.230 nan 0.000 0.424 483 D N 1.086 121.551 120.400 0.108 0.000 2.701 483 D HA -0.190 4.450 4.640 -0.000 0.000 0.235 483 D C 1.148 177.482 176.300 0.056 0.000 1.155 483 D CA 1.031 55.077 54.000 0.076 0.000 0.649 483 D CB -0.239 40.611 40.800 0.082 0.000 1.050 483 D HN 0.615 nan 8.370 nan 0.000 0.425 484 S N -1.005 114.725 115.700 0.051 0.000 2.382 484 S HA -0.105 4.365 4.470 -0.000 0.000 0.228 484 S C 2.113 176.729 174.600 0.027 0.000 1.027 484 S CA 1.025 59.249 58.200 0.039 0.000 0.991 484 S CB 0.045 63.267 63.200 0.037 0.000 0.823 484 S HN 0.535 nan 8.310 nan 0.000 0.469 485 I N 1.677 122.259 120.570 0.021 0.000 2.133 485 I HA -0.194 3.976 4.170 -0.000 0.000 0.238 485 I C 2.761 178.887 176.117 0.015 0.000 1.074 485 I CA 1.208 62.517 61.300 0.013 0.000 1.342 485 I CB -0.547 37.457 38.000 0.006 0.000 1.053 485 I HN 0.268 nan 8.210 nan 0.000 0.404 486 A N 0.568 123.400 122.820 0.019 0.000 1.902 486 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 486 A C 2.199 179.796 177.584 0.022 0.000 1.181 486 A CA 2.016 54.064 52.037 0.019 0.000 0.623 486 A CB -1.021 17.993 19.000 0.023 0.000 0.818 486 A HN 0.404 nan 8.150 nan 0.000 0.443 487 V N -3.148 116.783 119.914 0.028 0.000 3.646 487 V HA 0.176 4.296 4.120 -0.000 0.000 0.277 487 V C 0.490 176.599 176.094 0.023 0.000 1.274 487 V CA 0.933 63.249 62.300 0.028 0.000 1.164 487 V CB -0.911 30.934 31.823 0.037 0.000 0.926 487 V HN 0.516 nan 8.190 nan 0.000 0.442 488 D N 1.371 121.783 120.400 0.020 0.000 2.686 488 D HA -0.137 4.502 4.640 -0.000 0.000 0.235 488 D C 1.300 177.610 176.300 0.017 0.000 1.160 488 D CA 1.477 55.486 54.000 0.016 0.000 0.645 488 D CB -1.441 39.366 40.800 0.013 0.000 1.039 488 D HN 1.490 nan 8.370 nan 0.000 0.423 489 G N -1.210 107.603 108.800 0.022 0.000 2.225 489 G HA2 -0.097 3.862 3.960 -0.000 0.000 0.267 489 G HA3 -0.097 3.862 3.960 -0.000 0.000 0.267 489 G C 0.581 175.495 174.900 0.022 0.000 1.024 489 G CA 0.706 45.820 45.100 0.022 0.000 0.784 489 G HN 1.485 nan 8.290 nan 0.000 0.507 490 A N 0.094 122.929 122.820 0.024 0.000 2.566 490 A HA 0.489 4.809 4.320 -0.000 0.000 0.245 490 A C 0.104 177.703 177.584 0.024 0.000 1.056 490 A CA 0.287 52.338 52.037 0.023 0.000 0.757 490 A CB 0.359 19.374 19.000 0.025 0.000 0.979 490 A HN 0.204 nan 8.150 nan 0.000 0.508 491 P HA -0.136 nan 4.420 nan 0.000 0.219 491 P C 1.207 178.520 177.300 0.021 0.000 1.146 491 P CA 1.782 64.894 63.100 0.019 0.000 0.808 491 P CB 0.075 31.785 31.700 0.015 0.000 0.779 492 S N -1.841 113.873 115.700 0.024 0.000 2.710 492 S HA 0.150 4.620 4.470 -0.000 0.000 0.224 492 S C 1.187 175.808 174.600 0.036 0.000 0.948 492 S CA -0.179 58.037 58.200 0.027 0.000 0.949 492 S CB -0.514 62.702 63.200 0.025 0.000 0.778 492 S HN -0.014 nan 8.310 nan 0.000 0.498 493 R N 0.897 121.421 120.500 0.039 0.000 2.577 493 R HA 0.402 4.742 4.340 -0.000 0.000 0.344 493 R C -0.548 175.788 176.300 0.059 0.000 1.037 493 R CA -0.061 56.072 56.100 0.054 0.000 1.102 493 R CB 0.473 30.806 30.300 0.055 0.000 1.313 493 R HN 0.273 nan 8.270 nan 0.000 0.561 494 S N 1.337 117.061 115.700 0.040 0.000 2.509 494 S HA 0.585 5.055 4.470 -0.000 0.000 0.297 494 S C 0.522 175.119 174.600 -0.005 0.000 1.118 494 S CA -0.732 57.487 58.200 0.032 0.000 1.074 494 S CB 1.726 64.940 63.200 0.023 0.000 1.038 494 S HN 0.286 nan 8.310 nan 0.000 0.498 495 I N -0.659 119.891 120.570 -0.032 0.000 3.709 495 I HA 0.719 4.889 4.170 -0.000 0.000 0.274 495 I C -0.999 175.061 176.117 -0.095 0.000 1.240 495 I CA -1.002 60.209 61.300 -0.148 0.000 1.076 495 I CB 1.060 38.810 38.000 -0.417 0.000 1.389 495 I HN 0.256 nan 8.210 nan 0.000 0.529 496 D N 0.702 121.014 120.400 -0.148 0.000 2.252 496 D HA 0.424 5.064 4.640 -0.000 0.000 0.245 496 D C -1.510 174.707 176.300 -0.138 0.000 1.009 496 D CA -0.072 53.871 54.000 -0.094 0.000 0.870 496 D CB 2.217 42.966 40.800 -0.085 0.000 1.251 496 D HN 0.633 nan 8.370 nan 0.000 0.460 497 C N 2.748 121.986 119.300 -0.103 0.000 2.396 497 C HA 0.649 5.108 4.460 -0.000 0.000 0.321 497 C C -0.485 174.452 174.990 -0.088 0.000 1.233 497 C CA -0.659 58.203 59.018 -0.260 0.000 1.440 497 C CB -0.063 27.543 27.740 -0.223 0.000 2.110 497 C HN 0.636 nan 8.230 nan 0.000 0.473 498 M N 6.249 125.715 119.600 -0.224 0.000 2.149 498 M HA 0.509 4.989 4.480 -0.000 0.000 0.342 498 M C -1.045 175.020 176.300 -0.391 0.000 1.068 498 M CA -0.696 54.484 55.300 -0.200 0.000 0.991 498 M CB 1.130 33.628 32.600 -0.171 0.000 1.596 498 M HN 0.755 nan 8.290 nan 0.000 0.439 499 L N 7.174 128.006 121.223 -0.652 0.000 2.313 499 L HA 0.482 4.822 4.340 -0.000 0.000 0.282 499 L C -1.182 175.370 176.870 -0.531 0.000 1.092 499 L CA 0.297 54.609 54.840 -0.880 0.000 0.831 499 L CB 0.429 41.594 42.059 -1.490 0.000 1.159 499 L HN 0.629 nan 8.230 nan 0.000 0.442 500 I N 6.468 126.770 120.570 -0.447 0.000 2.354 500 I HA 0.336 4.506 4.170 -0.000 0.000 0.292 500 I C -0.370 175.538 176.117 -0.347 0.000 0.989 500 I CA -0.467 60.644 61.300 -0.315 0.000 1.188 500 I CB 1.294 39.162 38.000 -0.221 0.000 1.342 500 I HN 0.481 nan 8.210 nan 0.000 0.457 501 I N 6.676 127.043 120.570 -0.338 0.000 2.321 501 I HA 0.246 4.416 4.170 -0.000 0.000 0.291 501 I C 0.056 176.020 176.117 -0.254 0.000 0.998 501 I CA -0.314 60.736 61.300 -0.416 0.000 1.227 501 I CB 0.634 38.224 38.000 -0.682 0.000 1.368 501 I HN 0.627 nan 8.210 nan 0.000 0.466 502 N N 3.447 122.035 118.700 -0.186 0.000 2.735 502 N HA -0.215 4.525 4.740 -0.000 0.000 0.248 502 N C 0.001 175.470 175.510 -0.068 0.000 1.083 502 N CA 0.736 53.738 53.050 -0.079 0.000 0.703 502 N CB -1.011 37.463 38.487 -0.022 0.000 1.005 502 N HN 0.619 nan 8.380 nan 0.000 0.550 503 K N 1.219 121.568 120.400 -0.085 0.000 2.412 503 K HA 0.169 4.488 4.320 -0.000 0.000 0.284 503 K C -2.262 174.306 176.600 -0.053 0.000 1.046 503 K CA -1.077 55.170 56.287 -0.066 0.000 0.999 503 K CB 0.593 33.048 32.500 -0.074 0.000 0.941 503 K HN -0.087 nan 8.250 nan 0.000 0.474 504 P HA 0.026 nan 4.420 nan 0.000 0.266 504 P C -1.438 175.837 177.300 -0.041 0.000 1.195 504 P CA 0.039 63.112 63.100 -0.045 0.000 0.768 504 P CB 0.621 32.297 31.700 -0.040 0.000 0.838 505 K N 2.422 122.797 120.400 -0.042 0.000 2.716 505 K HA 0.511 4.830 4.320 -0.000 0.000 0.249 505 K C 0.575 177.151 176.600 -0.040 0.000 1.004 505 K CA 0.236 56.500 56.287 -0.039 0.000 0.968 505 K CB 0.424 32.899 32.500 -0.042 0.000 1.214 505 K HN 0.606 nan 8.250 nan 0.000 0.476 506 G N 1.654 110.433 108.800 -0.036 0.000 2.660 506 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.321 506 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.321 506 G C 0.722 175.600 174.900 -0.037 0.000 1.246 506 G CA 0.934 46.013 45.100 -0.034 0.000 1.000 506 G HN 1.218 nan 8.290 nan 0.000 0.550 507 V N -0.943 118.950 119.914 -0.035 0.000 3.647 507 V HA 0.704 4.823 4.120 -0.000 0.000 0.279 507 V C 1.514 177.582 176.094 -0.043 0.000 1.314 507 V CA 1.015 63.293 62.300 -0.036 0.000 1.125 507 V CB -0.594 31.214 31.823 -0.025 0.000 0.907 507 V HN 2.127 nan 8.190 nan 0.000 0.434 508 A N 0.927 123.722 122.820 -0.042 0.000 2.498 508 A HA 0.396 4.716 4.320 -0.000 0.000 0.239 508 A C 1.347 178.881 177.584 -0.083 0.000 1.068 508 A CA 0.894 52.911 52.037 -0.033 0.000 0.766 508 A CB 0.142 19.133 19.000 -0.016 0.000 1.003 508 A HN 0.461 nan 8.150 nan 0.000 0.497 509 T N 0.992 115.472 114.554 -0.123 0.000 2.976 509 T HA 0.138 4.487 4.350 -0.000 0.000 0.257 509 T C -0.301 174.080 174.700 -0.532 0.000 1.051 509 T CA 1.442 63.324 62.100 -0.364 0.000 1.141 509 T CB -0.229 68.341 68.868 -0.496 0.000 0.881 509 T HN 0.578 nan 8.240 nan 0.000 0.461 510 Y N 1.070 121.407 120.300 0.063 0.000 2.512 510 Y HA 0.554 5.104 4.550 -0.000 0.000 0.348 510 Y C 0.181 176.158 175.900 0.128 0.000 0.990 510 Y CA -1.521 56.620 58.100 0.067 0.000 1.033 510 Y CB 1.785 40.280 38.460 0.058 0.000 1.259 510 Y HN -0.087 nan 8.280 nan 0.000 0.461 511 T N 0.484 115.153 114.554 0.192 0.000 2.909 511 T HA 0.825 5.175 4.350 -0.000 0.000 0.299 511 T C -1.404 173.294 174.700 -0.003 0.000 1.073 511 T CA -0.856 61.306 62.100 0.103 0.000 0.999 511 T CB 1.200 70.063 68.868 -0.009 0.000 1.098 511 T HN 0.551 nan 8.240 nan 0.000 0.477 512 L N 2.267 123.484 121.223 -0.010 0.000 2.376 512 L HA 0.576 4.916 4.340 -0.000 0.000 0.275 512 L C -0.395 176.307 176.870 -0.280 0.000 0.987 512 L CA -0.788 53.930 54.840 -0.203 0.000 0.828 512 L CB 2.388 44.374 42.059 -0.123 0.000 1.249 512 L HN 0.809 nan 8.230 nan 0.000 0.409 513 T N 2.424 116.742 114.554 -0.394 0.000 2.779 513 T HA 0.536 4.885 4.350 -0.000 0.000 0.280 513 T C -0.541 173.854 174.700 -0.508 0.000 0.987 513 T CA -0.298 61.623 62.100 -0.298 0.000 0.966 513 T CB 0.784 69.540 68.868 -0.186 0.000 0.933 513 T HN 0.085 nan 8.240 nan 0.000 0.442 514 F N 2.722 122.601 119.950 -0.118 0.000 2.350 514 F HA 0.459 4.986 4.527 -0.000 0.000 0.365 514 F C 0.882 176.444 175.800 -0.397 0.000 1.122 514 F CA -0.943 56.880 58.000 -0.296 0.000 1.139 514 F CB 0.706 39.584 39.000 -0.203 0.000 1.220 514 F HN 0.250 nan 8.300 nan 0.000 0.499 515 R N 3.913 124.187 120.500 -0.376 0.000 2.265 515 R HA 0.494 4.834 4.340 -0.000 0.000 0.328 515 R C -1.542 174.434 176.300 -0.540 0.000 0.969 515 R CA -0.488 55.418 56.100 -0.324 0.000 0.832 515 R CB 0.494 30.678 30.300 -0.194 0.000 1.139 515 R HN 0.404 nan 8.270 nan 0.000 0.457 516 F N 5.691 125.409 119.950 -0.387 0.000 2.405 516 F HA 0.411 4.938 4.527 -0.000 0.000 0.355 516 F C -0.049 175.612 175.800 -0.232 0.000 1.121 516 F CA -0.429 57.345 58.000 -0.378 0.000 1.112 516 F CB 0.994 39.691 39.000 -0.504 0.000 1.126 516 F HN 0.204 nan 8.300 nan 0.000 0.481 517 L N 2.915 124.024 121.223 -0.190 0.000 2.376 517 L HA 0.448 4.788 4.340 -0.000 0.000 0.258 517 L C -0.445 176.299 176.870 -0.209 0.000 1.013 517 L CA -1.239 53.538 54.840 -0.105 0.000 0.822 517 L CB 1.900 43.902 42.059 -0.094 0.000 1.388 517 L HN 0.551 nan 8.230 nan 0.000 0.413 518 N N 0.982 119.657 118.700 -0.041 0.000 2.738 518 N HA -0.226 4.513 4.740 -0.000 0.000 0.249 518 N C 0.351 175.816 175.510 -0.075 0.000 1.047 518 N CA 0.738 53.769 53.050 -0.032 0.000 0.707 518 N CB -1.354 37.103 38.487 -0.051 0.000 0.937 518 N HN 0.529 nan 8.380 nan 0.000 0.545 519 F N 1.128 121.087 119.950 0.016 0.000 2.269 519 F HA -0.120 4.407 4.527 -0.000 0.000 0.301 519 F C 2.123 177.926 175.800 0.005 0.000 1.082 519 F CA 1.372 59.374 58.000 0.004 0.000 1.360 519 F CB -0.133 38.858 39.000 -0.015 0.000 1.041 519 F HN 0.297 nan 8.300 nan 0.000 0.512 520 N N 0.412 119.212 118.700 0.167 0.000 2.609 520 N HA -0.135 4.605 4.740 -0.000 0.000 0.190 520 N C 1.345 176.891 175.510 0.059 0.000 1.157 520 N CA 0.573 53.681 53.050 0.097 0.000 0.918 520 N CB -0.606 37.926 38.487 0.074 0.000 0.978 520 N HN 0.164 nan 8.380 nan 0.000 0.448 521 R N 0.141 120.667 120.500 0.043 0.000 2.148 521 R HA 0.111 4.451 4.340 -0.000 0.000 0.227 521 R C 0.410 176.731 176.300 0.035 0.000 1.103 521 R CA 0.144 56.259 56.100 0.025 0.000 0.983 521 R CB -0.401 29.900 30.300 0.001 0.000 0.874 521 R HN 0.352 nan 8.270 nan 0.000 0.451 522 L N 1.642 122.898 121.223 0.055 0.000 2.453 522 L HA -0.021 4.318 4.340 -0.000 0.000 0.272 522 L C 1.767 178.666 176.870 0.048 0.000 1.182 522 L CA -0.137 54.740 54.840 0.061 0.000 0.858 522 L CB 1.030 43.146 42.059 0.094 0.000 1.120 522 L HN 0.128 nan 8.230 nan 0.000 0.474 523 S N 0.887 116.611 115.700 0.040 0.000 2.428 523 S HA 0.138 4.608 4.470 -0.000 0.000 0.230 523 S C 0.754 175.372 174.600 0.030 0.000 1.014 523 S CA 0.333 58.552 58.200 0.031 0.000 0.957 523 S CB 0.036 63.253 63.200 0.027 0.000 0.784 523 S HN 0.903 nan 8.310 nan 0.000 0.499 524 G N -0.584 108.238 108.800 0.035 0.000 2.489 524 G HA2 0.488 4.448 3.960 -0.000 0.000 0.305 524 G HA3 0.488 4.448 3.960 -0.000 0.000 0.305 524 G C -0.449 174.472 174.900 0.036 0.000 1.311 524 G CA -0.509 44.609 45.100 0.029 0.000 0.813 524 G HN 0.505 nan 8.290 nan 0.000 0.480 525 G N -0.158 108.656 108.800 0.024 0.000 2.254 525 G HA2 0.469 4.429 3.960 -0.000 0.000 0.253 525 G HA3 0.469 4.429 3.960 -0.000 0.000 0.253 525 G C -0.110 174.816 174.900 0.043 0.000 1.246 525 G CA 0.855 45.968 45.100 0.023 0.000 0.946 525 G HN 0.694 nan 8.290 nan 0.000 0.474 526 T N 2.820 117.413 114.554 0.064 0.000 2.886 526 T HA 0.301 4.650 4.350 -0.000 0.000 0.292 526 T C -0.075 174.701 174.700 0.126 0.000 1.012 526 T CA -0.599 61.558 62.100 0.094 0.000 0.982 526 T CB 1.942 70.880 68.868 0.117 0.000 1.018 526 T HN 0.426 nan 8.240 nan 0.000 0.451 527 L N 3.349 124.647 121.223 0.124 0.000 2.559 527 L HA 0.211 4.551 4.340 -0.000 0.000 0.274 527 L C -0.033 176.995 176.870 0.262 0.000 1.205 527 L CA 0.026 54.959 54.840 0.154 0.000 0.907 527 L CB -0.223 41.900 42.059 0.107 0.000 1.153 527 L HN 0.627 nan 8.230 nan 0.000 0.490 528 F N 5.920 125.928 119.950 0.097 0.000 2.666 528 F HA 0.216 4.742 4.527 -0.000 0.000 0.362 528 F C 0.408 176.274 175.800 0.111 0.000 1.190 528 F CA -0.473 57.605 58.000 0.130 0.000 1.328 528 F CB -0.690 38.404 39.000 0.156 0.000 1.682 528 F HN 0.457 nan 8.300 nan 0.000 0.623 529 K N 2.886 123.386 120.400 0.166 0.000 2.478 529 K HA 0.215 4.535 4.320 -0.000 0.000 0.236 529 K C 0.083 176.725 176.600 0.069 0.000 1.021 529 K CA -0.364 55.952 56.287 0.049 0.000 1.010 529 K CB 0.448 32.983 32.500 0.058 0.000 1.331 529 K HN 0.427 nan 8.250 nan 0.000 0.470 530 T N 0.455 115.031 114.554 0.036 0.000 2.860 530 T HA 0.127 4.477 4.350 -0.000 0.000 0.299 530 T C 0.317 175.078 174.700 0.101 0.000 1.045 530 T CA -0.570 61.607 62.100 0.128 0.000 1.071 530 T CB 0.731 69.751 68.868 0.253 0.000 0.985 530 T HN 0.368 nan 8.240 nan 0.000 0.537 531 D N 0.729 121.196 120.400 0.112 0.000 2.346 531 D HA 0.160 4.800 4.640 -0.000 0.000 0.236 531 D C 0.040 176.386 176.300 0.077 0.000 1.259 531 D CA -0.348 53.696 54.000 0.073 0.000 0.898 531 D CB 0.329 41.167 40.800 0.064 0.000 1.178 531 D HN 0.449 nan 8.370 nan 0.000 0.457 532 V N 2.064 121.998 119.914 0.035 0.000 2.439 532 V HA 0.087 4.206 4.120 -0.000 0.000 0.271 532 V C 0.361 176.470 176.094 0.026 0.000 1.040 532 V CA -0.124 62.195 62.300 0.032 0.000 1.002 532 V CB -0.245 31.581 31.823 0.004 0.000 1.000 532 V HN 0.206 nan 8.190 nan 0.000 0.477 533 L N 5.091 126.344 121.223 0.050 0.000 2.309 533 L HA 0.621 4.961 4.340 -0.000 0.000 0.282 533 L C 0.213 176.994 176.870 -0.148 0.000 1.036 533 L CA -0.203 54.601 54.840 -0.060 0.000 0.806 533 L CB 1.704 43.809 42.059 0.077 0.000 1.220 533 L HN 0.524 nan 8.230 nan 0.000 0.429 534 T N 2.223 116.555 114.554 -0.370 0.000 2.848 534 T HA 0.721 5.071 4.350 -0.000 0.000 0.285 534 T C -0.814 173.556 174.700 -0.551 0.000 0.995 534 T CA -0.363 61.569 62.100 -0.281 0.000 0.970 534 T CB 1.179 69.975 68.868 -0.121 0.000 0.976 534 T HN 0.162 nan 8.240 nan 0.000 0.441 535 F N 0.375 120.384 119.950 0.099 0.000 2.629 535 F HA 0.739 5.265 4.527 -0.000 0.000 0.316 535 F C 0.327 176.138 175.800 0.018 0.000 1.081 535 F CA -0.886 57.159 58.000 0.074 0.000 0.954 535 F CB 2.382 41.446 39.000 0.107 0.000 1.337 535 F HN 0.337 nan 8.300 nan 0.000 0.474 536 T N 0.873 115.561 114.554 0.225 0.000 2.952 536 T HA 0.605 4.955 4.350 -0.000 0.000 0.305 536 T C -1.800 172.969 174.700 0.115 0.000 1.064 536 T CA -0.761 61.369 62.100 0.051 0.000 1.008 536 T CB 1.603 70.501 68.868 0.050 0.000 1.078 536 T HN 0.537 nan 8.240 nan 0.000 0.459 537 Y N -0.721 119.621 120.300 0.070 0.000 2.625 537 Y HA 0.788 5.338 4.550 -0.000 0.000 0.338 537 Y C -0.903 175.102 175.900 0.174 0.000 1.123 537 Y CA -1.692 56.468 58.100 0.101 0.000 1.046 537 Y CB 0.191 38.548 38.460 -0.171 0.000 1.299 537 Y HN 0.336 nan 8.280 nan 0.000 0.464 538 V N 2.614 122.869 119.914 0.569 0.000 2.572 538 V HA 0.421 4.541 4.120 -0.000 0.000 0.291 538 V C 0.983 177.321 176.094 0.407 0.000 1.039 538 V CA 0.356 62.866 62.300 0.351 0.000 1.055 538 V CB 0.421 32.364 31.823 0.199 0.000 0.969 538 V HN 1.042 nan 8.190 nan 0.000 0.482 539 G N 3.047 111.969 108.800 0.204 0.000 2.527 539 G HA2 0.363 4.323 3.960 -0.000 0.000 0.248 539 G HA3 0.363 4.323 3.960 -0.000 0.000 0.248 539 G C -0.112 174.868 174.900 0.132 0.000 1.231 539 G CA -0.234 44.964 45.100 0.163 0.000 0.838 539 G HN 0.780 nan 8.290 nan 0.000 0.570 540 E N 0.443 120.696 120.200 0.089 0.000 2.422 540 E HA 0.025 4.375 4.350 -0.000 0.000 0.260 540 E C 0.355 176.997 176.600 0.070 0.000 1.108 540 E CA -0.159 56.285 56.400 0.074 0.000 0.943 540 E CB 0.371 30.075 29.700 0.006 0.000 0.961 540 E HN 0.419 nan 8.360 nan 0.000 0.443 541 N N 2.569 121.316 118.700 0.080 0.000 2.509 541 N HA 0.084 4.824 4.740 -0.000 0.000 0.287 541 N C -0.218 175.345 175.510 0.089 0.000 1.121 541 N CA -0.505 52.589 53.050 0.073 0.000 0.977 541 N CB 1.190 39.714 38.487 0.061 0.000 1.167 541 N HN 0.471 nan 8.380 nan 0.000 0.476 542 Q N 0.000 119.853 119.800 0.089 0.000 2.315 542 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 542 Q CA 0.000 55.870 55.803 0.112 0.000 1.022 542 Q CB 0.000 28.805 28.738 0.112 0.000 1.108 542 Q HN 0.000 nan 8.270 nan 0.000 0.481