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 2wbv_1_D DATA FIRST_RESID 359 DATA SEQUENCE PAAPITLWTG PGPSINGFIN DTPVIRCFIC LTRDSNLVTV NASFVGEGGY DATA SEQUENCE RIVSPTQSQF SLIMEFDQFG QLMSTGNINS TTTWGEKPWG NNTVQPRPSH DATA SEQUENCE TWKLCMPNRE VYSTPAATIS RCGLDSIAVD GAPSRSIDCM LIINKPKGVA DATA SEQUENCE TYTLTFRFLN FNRLSGGTLF KTDVLTFTYV GENQ 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 359 P HA 0.000 nan 4.420 nan 0.000 0.216 359 P C 0.000 177.300 177.300 -0.000 0.000 1.155 359 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 359 P CB 0.000 31.697 31.700 -0.006 0.000 0.726 360 A N 1.829 124.647 122.820 -0.003 0.000 2.507 360 A HA 0.584 4.904 4.320 0.001 0.000 0.235 360 A C 0.404 177.987 177.584 -0.002 0.000 1.070 360 A CA 0.489 52.525 52.037 -0.002 0.000 0.768 360 A CB 0.064 19.060 19.000 -0.008 0.000 1.011 360 A HN 1.028 nan 8.150 nan 0.000 0.502 361 A N 3.220 126.043 122.820 0.006 0.000 2.499 361 A HA 0.671 4.992 4.320 0.001 0.000 0.280 361 A C -2.734 174.852 177.584 0.003 0.000 1.135 361 A CA -1.280 50.762 52.037 0.009 0.000 0.744 361 A CB 0.771 19.792 19.000 0.036 0.000 1.213 361 A HN 0.665 nan 8.150 nan 0.000 0.434 362 P HA 0.654 nan 4.420 nan 0.000 0.277 362 P C -0.587 176.700 177.300 -0.022 0.000 1.240 362 P CA -0.239 62.848 63.100 -0.022 0.000 0.798 362 P CB 1.606 33.290 31.700 -0.028 0.000 0.979 363 I N -0.322 120.222 120.570 -0.043 0.000 2.787 363 I HA 0.330 4.501 4.170 0.001 0.000 0.294 363 I C -1.530 174.504 176.117 -0.138 0.000 1.365 363 I CA -0.164 61.094 61.300 -0.069 0.000 1.029 363 I CB 2.275 40.257 38.000 -0.029 0.000 1.313 363 I HN 0.160 nan 8.210 nan 0.000 0.431 364 T N 7.601 122.028 114.554 -0.212 0.000 2.792 364 T HA 0.580 4.931 4.350 0.001 0.000 0.280 364 T C -0.645 173.792 174.700 -0.438 0.000 0.990 364 T CA -0.403 61.510 62.100 -0.311 0.000 0.960 364 T CB 1.181 69.813 68.868 -0.392 0.000 0.939 364 T HN 0.330 nan 8.240 nan 0.000 0.439 365 L N 4.747 125.700 121.223 -0.451 0.000 2.329 365 L HA 0.808 5.149 4.340 0.001 0.000 0.279 365 L C -0.716 175.753 176.870 -0.669 0.000 1.014 365 L CA -0.866 53.551 54.840 -0.705 0.000 0.814 365 L CB 1.366 43.015 42.059 -0.683 0.000 1.257 365 L HN 0.712 nan 8.230 nan 0.000 0.424 366 W N 1.353 121.898 121.300 -1.258 0.000 2.937 366 W HA 0.311 4.973 4.660 0.002 0.000 0.360 366 W C 0.131 176.251 176.519 -0.665 0.000 1.215 366 W CA -0.622 56.196 57.345 -0.878 0.000 1.183 366 W CB 0.503 29.673 29.460 -0.484 0.000 1.458 366 W HN 0.473 nan 8.180 nan 0.000 0.574 367 T N -0.426 113.932 114.554 -0.326 0.000 3.067 367 T HA 0.427 4.778 4.350 0.001 0.000 0.261 367 T C 1.077 175.392 174.700 -0.642 0.000 1.110 367 T CA 1.155 63.108 62.100 -0.244 0.000 1.113 367 T CB -0.626 68.174 68.868 -0.112 0.000 0.917 367 T HN 2.022 nan 8.240 nan 0.000 0.499 368 G N 2.305 110.175 108.800 -1.550 0.000 2.795 368 G HA2 0.006 3.967 3.960 0.001 0.000 0.664 368 G HA3 0.006 3.967 3.960 0.001 0.000 0.664 368 G C -3.033 171.401 174.900 -0.776 0.000 1.381 368 G CA -0.640 43.438 45.100 -1.702 0.000 0.853 368 G HN 0.463 nan 8.290 nan 0.000 0.545 369 P HA 0.448 nan 4.420 nan 0.000 0.276 369 P C 0.879 178.093 177.300 -0.143 0.000 1.261 369 P CA 1.188 64.169 63.100 -0.198 0.000 0.800 369 P CB 0.382 31.989 31.700 -0.155 0.000 1.066 370 G N 0.833 109.565 108.800 -0.114 0.000 2.357 370 G HA2 -0.159 3.802 3.960 0.001 0.000 0.282 370 G HA3 -0.159 3.802 3.960 0.001 0.000 0.282 370 G C -1.837 173.025 174.900 -0.064 0.000 0.910 370 G CA -0.487 44.562 45.100 -0.084 0.000 1.267 370 G HN 0.549 nan 8.290 nan 0.000 0.476 371 P HA 0.300 nan 4.420 nan 0.000 0.269 371 P C 0.862 178.138 177.300 -0.040 0.000 1.215 371 P CA 0.236 63.312 63.100 -0.039 0.000 0.780 371 P CB 0.947 32.635 31.700 -0.020 0.000 0.898 372 S N 1.915 117.594 115.700 -0.034 0.000 2.617 372 S HA 0.171 4.642 4.470 0.001 0.000 0.255 372 S C 0.717 175.276 174.600 -0.069 0.000 1.318 372 S CA -0.666 57.512 58.200 -0.037 0.000 0.978 372 S CB -0.213 62.980 63.200 -0.013 0.000 0.961 372 S HN 0.356 nan 8.310 nan 0.000 0.582 373 I N 2.739 123.251 120.570 -0.097 0.000 2.372 373 I HA 0.107 4.278 4.170 0.001 0.000 0.298 373 I C 0.619 176.532 176.117 -0.341 0.000 1.137 373 I CA -0.315 60.877 61.300 -0.180 0.000 1.314 373 I CB -0.659 37.240 38.000 -0.168 0.000 1.444 373 I HN 0.679 nan 8.210 nan 0.000 0.541 374 N N 3.948 122.462 118.700 -0.311 0.000 2.170 374 N HA 0.097 4.837 4.740 0.001 0.000 0.222 374 N C 0.250 175.562 175.510 -0.330 0.000 1.218 374 N CA -0.248 52.621 53.050 -0.302 0.000 0.889 374 N CB 0.820 39.283 38.487 -0.040 0.000 1.083 374 N HN 0.434 nan 8.380 nan 0.000 0.520 375 G N 0.432 109.000 108.800 -0.387 0.000 2.415 375 G HA2 0.547 4.508 3.960 0.001 0.000 0.317 375 G HA3 0.547 4.508 3.960 0.001 0.000 0.317 375 G C -1.346 173.320 174.900 -0.390 0.000 1.152 375 G CA -0.474 44.511 45.100 -0.190 0.000 0.956 375 G HN 0.099 nan 8.290 nan 0.000 0.458 376 F N 1.770 121.699 119.950 -0.035 0.000 2.421 376 F HA 0.560 5.088 4.527 0.002 0.000 0.337 376 F C 0.459 176.209 175.800 -0.084 0.000 1.105 376 F CA -0.769 57.192 58.000 -0.065 0.000 1.049 376 F CB 2.154 41.131 39.000 -0.039 0.000 1.139 376 F HN 0.152 nan 8.300 nan 0.000 0.479 377 I N 3.644 124.228 120.570 0.024 0.000 2.418 377 I HA 0.248 4.419 4.170 0.001 0.000 0.287 377 I C -0.544 175.591 176.117 0.030 0.000 1.008 377 I CA -0.801 60.488 61.300 -0.018 0.000 1.104 377 I CB 1.308 39.201 38.000 -0.178 0.000 1.264 377 I HN 0.602 nan 8.210 nan 0.000 0.438 378 N N 5.309 124.034 118.700 0.042 0.000 2.725 378 N HA -0.211 4.530 4.740 0.001 0.000 0.251 378 N C -0.297 175.239 175.510 0.043 0.000 1.031 378 N CA 1.168 54.238 53.050 0.033 0.000 0.720 378 N CB -0.880 37.621 38.487 0.024 0.000 0.930 378 N HN 0.788 nan 8.380 nan 0.000 0.543 379 D N -3.212 117.223 120.400 0.059 0.000 3.077 379 D HA -0.157 4.484 4.640 0.001 0.000 0.217 379 D C -0.427 175.975 176.300 0.169 0.000 1.162 379 D CA 1.659 55.687 54.000 0.047 0.000 0.943 379 D CB -1.514 39.273 40.800 -0.020 0.000 1.122 379 D HN 0.458 nan 8.370 nan 0.000 0.413 380 T N 1.561 116.231 114.554 0.194 0.000 2.758 380 T HA 0.447 4.797 4.350 0.001 0.000 0.285 380 T C -2.512 172.267 174.700 0.132 0.000 0.981 380 T CA -1.296 60.899 62.100 0.159 0.000 0.965 380 T CB 2.385 71.291 68.868 0.064 0.000 0.927 380 T HN -0.166 nan 8.240 nan 0.000 0.448 381 P HA 0.157 nan 4.420 nan 0.000 0.270 381 P C 0.691 177.852 177.300 -0.232 0.000 1.242 381 P CA -0.209 62.688 63.100 -0.339 0.000 0.768 381 P CB 0.638 32.160 31.700 -0.296 0.000 0.820 382 V N 1.605 121.331 119.914 -0.312 0.000 3.431 382 V HA 0.404 4.525 4.120 0.001 0.000 0.255 382 V C 0.474 176.434 176.094 -0.223 0.000 1.403 382 V CA 0.326 62.464 62.300 -0.271 0.000 1.101 382 V CB -0.228 31.274 31.823 -0.535 0.000 0.891 382 V HN 0.176 nan 8.190 nan 0.000 0.446 383 I N 1.206 121.642 120.570 -0.222 0.000 2.582 383 I HA 0.528 4.699 4.170 0.001 0.000 0.292 383 I C -0.342 175.746 176.117 -0.048 0.000 1.066 383 I CA -0.715 60.550 61.300 -0.057 0.000 1.053 383 I CB 2.439 40.463 38.000 0.040 0.000 1.241 383 I HN -0.007 nan 8.210 nan 0.000 0.421 384 R N 4.233 124.729 120.500 -0.007 0.000 2.216 384 R HA 0.438 4.779 4.340 0.001 0.000 0.332 384 R C -1.263 175.032 176.300 -0.008 0.000 1.056 384 R CA -0.366 55.717 56.100 -0.027 0.000 0.901 384 R CB 0.539 30.818 30.300 -0.034 0.000 1.039 384 R HN 0.557 nan 8.270 nan 0.000 0.456 385 C N 4.626 123.905 119.300 -0.035 0.000 2.271 385 C HA 0.273 4.734 4.460 0.001 0.000 0.323 385 C C -0.241 174.629 174.990 -0.201 0.000 1.245 385 C CA -1.077 57.839 59.018 -0.170 0.000 1.548 385 C CB -0.659 27.087 27.740 0.010 0.000 2.214 385 C HN 0.707 nan 8.230 nan 0.000 0.477 386 F N 5.783 125.469 119.950 -0.440 0.000 2.404 386 F HA 0.664 5.192 4.527 0.001 0.000 0.358 386 F C -0.394 175.243 175.800 -0.272 0.000 1.120 386 F CA -0.595 57.231 58.000 -0.290 0.000 1.144 386 F CB 0.173 39.027 39.000 -0.244 0.000 1.133 386 F HN 0.380 nan 8.300 nan 0.000 0.495 387 I N 6.991 127.154 120.570 -0.678 0.000 2.466 387 I HA 0.244 4.414 4.170 0.001 0.000 0.289 387 I C -0.921 175.027 176.117 -0.282 0.000 1.026 387 I CA -0.777 60.341 61.300 -0.303 0.000 1.078 387 I CB 1.040 39.102 38.000 0.105 0.000 1.249 387 I HN 0.647 nan 8.210 nan 0.000 0.429 388 C N 8.066 127.282 119.300 -0.141 0.000 2.397 388 C HA 0.629 5.090 4.460 0.001 0.000 0.325 388 C C -0.521 174.526 174.990 0.095 0.000 1.201 388 C CA -0.449 58.564 59.018 -0.008 0.000 1.377 388 C CB 0.237 27.988 27.740 0.018 0.000 2.038 388 C HN 0.681 nan 8.230 nan 0.000 0.457 389 L N 6.150 127.426 121.223 0.088 0.000 2.276 389 L HA 0.432 4.773 4.340 0.001 0.000 0.286 389 L C 0.188 177.016 176.870 -0.070 0.000 1.024 389 L CA 0.185 55.059 54.840 0.056 0.000 0.826 389 L CB 1.494 43.634 42.059 0.135 0.000 1.211 389 L HN 0.624 nan 8.230 nan 0.000 0.422 390 T N 2.479 116.982 114.554 -0.084 0.000 2.788 390 T HA 0.329 4.680 4.350 0.001 0.000 0.296 390 T C -0.165 174.469 174.700 -0.111 0.000 1.009 390 T CA -0.527 61.507 62.100 -0.109 0.000 0.949 390 T CB 1.087 69.900 68.868 -0.092 0.000 0.946 390 T HN 0.328 nan 8.240 nan 0.000 0.453 391 R N 3.359 123.797 120.500 -0.103 0.000 2.221 391 R HA 0.358 4.699 4.340 0.001 0.000 0.327 391 R C -0.171 176.094 176.300 -0.058 0.000 1.033 391 R CA -0.056 55.994 56.100 -0.084 0.000 0.887 391 R CB 0.158 30.420 30.300 -0.063 0.000 1.057 391 R HN 0.539 nan 8.270 nan 0.000 0.455 392 D N 1.128 121.498 120.400 -0.050 0.000 2.733 392 D HA 0.048 4.689 4.640 0.001 0.000 0.239 392 D C 0.964 177.250 176.300 -0.022 0.000 1.225 392 D CA 0.571 54.552 54.000 -0.032 0.000 1.168 392 D CB 0.278 41.061 40.800 -0.028 0.000 1.110 392 D HN 0.556 nan 8.370 nan 0.000 0.440 393 S N 0.010 115.700 115.700 -0.016 0.000 2.357 393 S HA -0.141 4.330 4.470 0.001 0.000 0.221 393 S C 1.445 176.044 174.600 -0.002 0.000 1.031 393 S CA 1.582 59.777 58.200 -0.008 0.000 0.982 393 S CB -0.036 63.160 63.200 -0.007 0.000 0.853 393 S HN 0.326 nan 8.310 nan 0.000 0.458 394 N N -0.442 118.256 118.700 -0.003 0.000 2.430 394 N HA 0.327 5.068 4.740 0.001 0.000 0.235 394 N C -0.234 175.280 175.510 0.008 0.000 1.108 394 N CA -0.039 53.017 53.050 0.008 0.000 0.834 394 N CB 0.259 38.754 38.487 0.013 0.000 1.430 394 N HN 0.335 nan 8.380 nan 0.000 0.463 395 L N 1.184 122.398 121.223 -0.015 0.000 2.344 395 L HA 0.568 4.909 4.340 0.001 0.000 0.272 395 L C -0.524 176.271 176.870 -0.124 0.000 1.035 395 L CA -1.165 53.648 54.840 -0.045 0.000 0.807 395 L CB 2.143 44.183 42.059 -0.032 0.000 1.237 395 L HN -0.227 nan 8.230 nan 0.000 0.442 396 V N 0.669 120.414 119.914 -0.281 0.000 2.435 396 V HA 0.327 4.448 4.120 0.001 0.000 0.290 396 V C 0.050 175.894 176.094 -0.417 0.000 1.030 396 V CA -0.446 61.603 62.300 -0.417 0.000 0.881 396 V CB 1.679 33.061 31.823 -0.734 0.000 0.983 396 V HN 0.759 nan 8.190 nan 0.000 0.445 397 T N 4.489 118.911 114.554 -0.220 0.000 2.749 397 T HA 0.443 4.794 4.350 0.001 0.000 0.287 397 T C -0.158 174.517 174.700 -0.042 0.000 0.970 397 T CA -0.311 61.723 62.100 -0.111 0.000 0.980 397 T CB 1.325 70.165 68.868 -0.047 0.000 0.924 397 T HN 0.357 nan 8.240 nan 0.000 0.456 398 V N 5.137 125.091 119.914 0.066 0.000 2.406 398 V HA 0.346 4.467 4.120 0.001 0.000 0.272 398 V C 0.453 176.698 176.094 0.251 0.000 1.043 398 V CA -0.789 61.653 62.300 0.237 0.000 0.915 398 V CB 0.790 32.878 31.823 0.441 0.000 0.988 398 V HN 0.808 nan 8.190 nan 0.000 0.466 399 N N 3.719 122.548 118.700 0.215 0.000 2.442 399 N HA 0.712 5.453 4.740 0.001 0.000 0.274 399 N C -0.939 174.702 175.510 0.220 0.000 1.002 399 N CA -0.094 53.078 53.050 0.204 0.000 0.910 399 N CB 2.114 40.710 38.487 0.182 0.000 1.244 399 N HN 0.798 nan 8.380 nan 0.000 0.492 400 A N 1.940 124.889 122.820 0.215 0.000 2.539 400 A HA 0.750 5.071 4.320 0.001 0.000 0.296 400 A C -1.065 176.515 177.584 -0.006 0.000 1.073 400 A CA -0.550 51.515 52.037 0.046 0.000 0.700 400 A CB 1.371 20.343 19.000 -0.047 0.000 1.296 400 A HN 0.680 nan 8.150 nan 0.000 0.405 401 S N -0.255 115.269 115.700 -0.295 0.000 2.570 401 S HA 0.898 5.368 4.470 0.001 0.000 0.270 401 S C -1.254 172.949 174.600 -0.663 0.000 1.149 401 S CA -0.649 57.398 58.200 -0.255 0.000 0.837 401 S CB 1.037 64.197 63.200 -0.067 0.000 1.124 401 S HN 0.825 nan 8.310 nan 0.000 0.465 402 F N -0.108 119.790 119.950 -0.087 0.000 2.578 402 F HA 0.731 5.259 4.527 0.001 0.000 0.311 402 F C -0.783 174.840 175.800 -0.295 0.000 1.094 402 F CA -0.914 56.974 58.000 -0.187 0.000 0.923 402 F CB 2.528 41.362 39.000 -0.277 0.000 1.230 402 F HN 0.515 nan 8.300 nan 0.000 0.450 403 V N 1.821 121.713 119.914 -0.037 0.000 2.524 403 V HA 0.634 4.755 4.120 0.001 0.000 0.297 403 V C 0.137 176.271 176.094 0.067 0.000 1.035 403 V CA -0.923 61.347 62.300 -0.050 0.000 0.867 403 V CB 1.619 33.423 31.823 -0.031 0.000 1.004 403 V HN 0.954 nan 8.190 nan 0.000 0.426 404 G N 3.315 112.245 108.800 0.216 0.000 2.483 404 G HA2 0.571 4.532 3.960 0.001 0.000 0.248 404 G HA3 0.571 4.532 3.960 0.001 0.000 0.248 404 G C -0.550 174.460 174.900 0.184 0.000 1.248 404 G CA -0.079 45.242 45.100 0.369 0.000 0.838 404 G HN 0.564 nan 8.290 nan 0.000 0.566 405 E N -0.276 120.004 120.200 0.133 0.000 2.359 405 E HA 0.585 4.936 4.350 0.001 0.000 0.266 405 E C 0.873 177.524 176.600 0.085 0.000 0.920 405 E CA 0.201 56.646 56.400 0.074 0.000 0.788 405 E CB 1.725 31.436 29.700 0.020 0.000 1.279 405 E HN 0.953 nan 8.360 nan 0.000 0.438 406 G N 1.423 110.253 108.800 0.049 0.000 2.629 406 G HA2 -0.404 3.556 3.960 0.001 0.000 0.313 406 G HA3 -0.404 3.556 3.960 0.001 0.000 0.313 406 G C 0.965 175.879 174.900 0.024 0.000 1.217 406 G CA 0.701 45.822 45.100 0.035 0.000 0.994 406 G HN 0.698 nan 8.290 nan 0.000 0.549 407 G N -1.281 107.527 108.800 0.012 0.000 2.509 407 G HA2 0.142 4.103 3.960 0.001 0.000 0.218 407 G HA3 0.142 4.103 3.960 0.001 0.000 0.218 407 G C 1.277 176.018 174.900 -0.264 0.000 1.124 407 G CA 1.588 46.616 45.100 -0.121 0.000 0.776 407 G HN 0.650 nan 8.290 nan 0.000 0.547 408 Y N -1.005 119.222 120.300 -0.123 0.000 2.485 408 Y HA 0.311 4.862 4.550 0.001 0.000 0.260 408 Y C 2.442 178.342 175.900 0.000 0.000 1.173 408 Y CA -0.481 57.531 58.100 -0.148 0.000 1.252 408 Y CB 0.327 38.661 38.460 -0.210 0.000 1.123 408 Y HN 0.057 nan 8.280 nan 0.000 0.524 409 R N 0.821 121.395 120.500 0.123 0.000 2.081 409 R HA -0.061 4.280 4.340 0.001 0.000 0.235 409 R C -0.033 176.346 176.300 0.133 0.000 1.131 409 R CA 1.251 57.429 56.100 0.130 0.000 0.960 409 R CB -0.014 30.328 30.300 0.070 0.000 0.856 409 R HN 0.203 nan 8.270 nan 0.000 0.436 410 I N 1.638 122.242 120.570 0.057 0.000 2.465 410 I HA 0.233 4.404 4.170 0.001 0.000 0.291 410 I C -0.624 175.481 176.117 -0.020 0.000 1.014 410 I CA -1.200 60.130 61.300 0.050 0.000 1.093 410 I CB 2.101 40.113 38.000 0.020 0.000 1.267 410 I HN -0.122 nan 8.210 nan 0.000 0.431 411 V N 2.398 122.327 119.914 0.026 0.000 2.715 411 V HA 0.838 4.959 4.120 0.001 0.000 0.310 411 V C -0.069 176.034 176.094 0.016 0.000 1.054 411 V CA -0.437 61.825 62.300 -0.063 0.000 0.928 411 V CB 1.542 33.327 31.823 -0.063 0.000 1.007 411 V HN 0.821 nan 8.190 nan 0.000 0.437 412 S N 2.282 117.955 115.700 -0.045 0.000 2.677 412 S HA 0.717 5.188 4.470 0.001 0.000 0.304 412 S C -2.108 172.522 174.600 0.050 0.000 1.108 412 S CA -1.611 56.594 58.200 0.009 0.000 0.944 412 S CB 1.854 65.035 63.200 -0.031 0.000 1.127 412 S HN 0.536 nan 8.310 nan 0.000 0.511 413 P HA -0.076 nan 4.420 nan 0.000 0.220 413 P C 1.285 178.627 177.300 0.071 0.000 1.144 413 P CA 1.691 64.851 63.100 0.100 0.000 0.800 413 P CB -0.406 31.334 31.700 0.067 0.000 0.772 414 T N -5.386 109.171 114.554 0.005 0.000 3.148 414 T HA 0.026 4.377 4.350 0.001 0.000 0.253 414 T C 0.875 175.521 174.700 -0.090 0.000 1.134 414 T CA -0.194 61.889 62.100 -0.027 0.000 1.051 414 T CB -0.653 68.189 68.868 -0.043 0.000 0.959 414 T HN -0.034 nan 8.240 nan 0.000 0.525 415 Q N 2.589 122.282 119.800 -0.178 0.000 2.286 415 Q HA 0.190 4.531 4.340 0.001 0.000 0.290 415 Q C -0.469 175.347 176.000 -0.306 0.000 1.049 415 Q CA 0.142 55.689 55.803 -0.425 0.000 0.923 415 Q CB 0.227 28.376 28.738 -0.982 0.000 1.183 415 Q HN 0.342 nan 8.270 nan 0.000 0.383 416 S N 4.370 119.947 115.700 -0.205 0.000 2.549 416 S HA 0.083 4.554 4.470 0.001 0.000 0.279 416 S C -0.376 174.282 174.600 0.096 0.000 1.321 416 S CA -0.802 57.383 58.200 -0.024 0.000 1.054 416 S CB 0.594 63.796 63.200 0.004 0.000 0.899 416 S HN 0.731 nan 8.310 nan 0.000 0.497 417 Q N 2.497 122.428 119.800 0.220 0.000 2.428 417 Q HA 0.239 4.580 4.340 0.001 0.000 0.276 417 Q C -0.567 175.653 176.000 0.367 0.000 1.059 417 Q CA 0.171 56.164 55.803 0.317 0.000 0.923 417 Q CB -0.123 28.739 28.738 0.205 0.000 1.283 417 Q HN 0.605 nan 8.270 nan 0.000 0.447 418 F N -2.370 117.734 119.950 0.256 0.000 2.678 418 F HA 0.647 5.175 4.527 0.002 0.000 0.308 418 F C -1.345 174.593 175.800 0.230 0.000 1.118 418 F CA -1.058 57.059 58.000 0.195 0.000 0.959 418 F CB 1.297 40.390 39.000 0.156 0.000 1.305 418 F HN 0.379 nan 8.300 nan 0.000 0.443 419 S N 2.180 118.078 115.700 0.330 0.000 2.472 419 S HA 0.711 5.182 4.470 0.001 0.000 0.303 419 S C -0.822 173.972 174.600 0.322 0.000 1.099 419 S CA -0.740 57.589 58.200 0.215 0.000 1.077 419 S CB 1.268 64.531 63.200 0.105 0.000 1.031 419 S HN 0.596 nan 8.310 nan 0.000 0.487 420 L N 4.454 125.878 121.223 0.335 0.000 2.277 420 L HA 0.535 4.876 4.340 0.001 0.000 0.284 420 L C -0.755 176.269 176.870 0.257 0.000 1.028 420 L CA -0.328 54.712 54.840 0.333 0.000 0.835 420 L CB 0.533 42.858 42.059 0.443 0.000 1.215 420 L HN 0.490 nan 8.230 nan 0.000 0.425 421 I N 3.720 124.379 120.570 0.149 0.000 2.359 421 I HA 0.355 4.526 4.170 0.001 0.000 0.294 421 I C 0.003 176.132 176.117 0.019 0.000 0.987 421 I CA -0.272 61.065 61.300 0.062 0.000 1.225 421 I CB 1.603 39.614 38.000 0.018 0.000 1.366 421 I HN 0.521 nan 8.210 nan 0.000 0.466 422 M N 5.916 125.501 119.600 -0.026 0.000 2.129 422 M HA 0.361 4.842 4.480 0.001 0.000 0.348 422 M C -0.592 175.519 176.300 -0.315 0.000 1.116 422 M CA -0.324 54.838 55.300 -0.229 0.000 1.022 422 M CB 1.099 33.581 32.600 -0.196 0.000 1.599 422 M HN 0.481 nan 8.290 nan 0.000 0.449 423 E N 3.065 123.012 120.200 -0.422 0.000 2.156 423 E HA 0.530 4.880 4.350 0.001 0.000 0.279 423 E C -1.479 174.848 176.600 -0.455 0.000 0.965 423 E CA -0.293 55.943 56.400 -0.273 0.000 0.789 423 E CB 1.587 31.201 29.700 -0.143 0.000 1.098 423 E HN 0.396 nan 8.360 nan 0.000 0.397 424 F N 1.660 121.654 119.950 0.073 0.000 2.546 424 F HA 0.200 4.729 4.527 0.002 0.000 0.320 424 F C 0.604 176.506 175.800 0.170 0.000 1.076 424 F CA -1.162 56.927 58.000 0.149 0.000 0.928 424 F CB 1.224 40.355 39.000 0.218 0.000 1.189 424 F HN 0.402 nan 8.300 nan 0.000 0.465 425 D N 0.178 120.794 120.400 0.359 0.000 2.447 425 D HA 0.057 4.697 4.640 0.001 0.000 0.265 425 D C 0.972 177.397 176.300 0.209 0.000 1.250 425 D CA -0.476 53.649 54.000 0.209 0.000 1.046 425 D CB 0.218 41.126 40.800 0.181 0.000 1.095 425 D HN 0.727 nan 8.370 nan 0.000 0.555 426 Q N -1.091 118.661 119.800 -0.080 0.000 2.364 426 Q HA -0.123 4.218 4.340 0.001 0.000 0.209 426 Q C 0.620 176.538 176.000 -0.136 0.000 0.977 426 Q CA 1.141 56.826 55.803 -0.197 0.000 0.885 426 Q CB -0.470 27.963 28.738 -0.508 0.000 0.941 426 Q HN 0.443 nan 8.270 nan 0.000 0.464 427 F N 0.251 120.364 119.950 0.271 0.000 2.727 427 F HA 0.412 4.940 4.527 0.001 0.000 0.302 427 F C 1.446 177.424 175.800 0.298 0.000 1.097 427 F CA 0.014 58.158 58.000 0.239 0.000 1.330 427 F CB 0.594 39.694 39.000 0.167 0.000 1.084 427 F HN 0.212 nan 8.300 nan 0.000 0.578 428 G N 0.733 109.810 108.800 0.462 0.000 2.160 428 G HA2 -0.288 3.673 3.960 0.001 0.000 0.251 428 G HA3 -0.288 3.673 3.960 0.001 0.000 0.251 428 G C 0.095 175.389 174.900 0.658 0.000 1.008 428 G CA -0.297 45.041 45.100 0.398 0.000 0.724 428 G HN 0.413 nan 8.290 nan 0.000 0.514 429 Q N -0.578 119.629 119.800 0.678 0.000 2.279 429 Q HA 0.577 4.918 4.340 0.001 0.000 0.256 429 Q C 0.370 176.713 176.000 0.572 0.000 0.937 429 Q CA -0.929 55.295 55.803 0.701 0.000 0.933 429 Q CB 1.878 30.919 28.738 0.505 0.000 1.189 429 Q HN 0.309 nan 8.270 nan 0.000 0.417 430 L N 3.228 124.747 121.223 0.493 0.000 2.513 430 L HA 0.049 4.390 4.340 0.001 0.000 0.272 430 L C -0.471 176.373 176.870 -0.043 0.000 1.187 430 L CA 1.106 55.888 54.840 -0.097 0.000 0.895 430 L CB 0.222 42.010 42.059 -0.452 0.000 1.147 430 L HN 0.652 nan 8.230 nan 0.000 0.483 431 M N 2.836 122.345 119.600 -0.151 0.000 2.267 431 M HA 0.198 4.679 4.480 0.001 0.000 0.303 431 M C 1.415 177.656 176.300 -0.099 0.000 1.164 431 M CA 0.088 55.349 55.300 -0.066 0.000 1.060 431 M CB 1.385 33.952 32.600 -0.054 0.000 1.455 431 M HN 0.748 nan 8.290 nan 0.000 0.483 432 S N -1.860 113.805 115.700 -0.058 0.000 2.562 432 S HA -0.038 4.433 4.470 0.001 0.000 0.221 432 S C 1.179 175.720 174.600 -0.097 0.000 0.975 432 S CA 0.778 58.936 58.200 -0.070 0.000 0.918 432 S CB -0.769 62.402 63.200 -0.047 0.000 0.772 432 S HN 0.870 nan 8.310 nan 0.000 0.531 433 T N -1.984 112.515 114.554 -0.091 0.000 3.040 433 T HA 0.419 4.770 4.350 0.001 0.000 0.250 433 T C 1.034 175.689 174.700 -0.075 0.000 1.058 433 T CA 0.109 62.161 62.100 -0.080 0.000 0.988 433 T CB 0.006 68.839 68.868 -0.058 0.000 0.993 433 T HN 0.396 nan 8.240 nan 0.000 0.519 434 G N 1.284 110.029 108.800 -0.091 0.000 2.621 434 G HA2 0.318 4.279 3.960 0.001 0.000 0.271 434 G HA3 0.318 4.279 3.960 0.001 0.000 0.271 434 G C 0.411 175.313 174.900 0.003 0.000 1.236 434 G CA -0.677 44.388 45.100 -0.059 0.000 0.958 434 G HN 0.236 nan 8.290 nan 0.000 0.512 435 N N -1.208 117.531 118.700 0.065 0.000 2.309 435 N HA -0.017 4.724 4.740 0.001 0.000 0.182 435 N C 0.369 176.017 175.510 0.231 0.000 1.018 435 N CA 0.788 53.934 53.050 0.161 0.000 0.876 435 N CB 0.035 38.623 38.487 0.168 0.000 0.972 435 N HN 0.350 nan 8.380 nan 0.000 0.434 436 I N 0.867 121.511 120.570 0.124 0.000 2.389 436 I HA 0.291 4.462 4.170 0.001 0.000 0.288 436 I C -0.841 175.234 176.117 -0.070 0.000 0.999 436 I CA -0.868 60.480 61.300 0.080 0.000 1.129 436 I CB 1.448 39.479 38.000 0.052 0.000 1.288 436 I HN 0.152 nan 8.210 nan 0.000 0.444 437 N N 1.987 120.666 118.700 -0.034 0.000 2.972 437 N HA 0.250 4.991 4.740 0.001 0.000 0.262 437 N C 0.134 175.605 175.510 -0.066 0.000 1.478 437 N CA -0.755 52.223 53.050 -0.120 0.000 0.841 437 N CB 0.931 39.362 38.487 -0.094 0.000 1.512 437 N HN 0.296 nan 8.380 nan 0.000 0.548 438 S N -2.381 113.284 115.700 -0.058 0.000 2.660 438 S HA -0.073 4.398 4.470 0.001 0.000 0.223 438 S C 1.171 175.813 174.600 0.070 0.000 0.963 438 S CA 0.752 58.977 58.200 0.042 0.000 0.932 438 S CB -1.409 61.833 63.200 0.070 0.000 0.775 438 S HN 0.799 nan 8.310 nan 0.000 0.531 439 T N -0.508 114.069 114.554 0.038 0.000 3.055 439 T HA 0.061 4.412 4.350 0.001 0.000 0.265 439 T C 0.964 175.727 174.700 0.105 0.000 1.111 439 T CA 0.761 62.887 62.100 0.044 0.000 1.118 439 T CB -0.685 68.162 68.868 -0.033 0.000 0.909 439 T HN 0.612 nan 8.240 nan 0.000 0.501 440 T N -0.658 113.981 114.554 0.142 0.000 2.927 440 T HA 0.496 4.847 4.350 0.001 0.000 0.286 440 T C -0.232 174.566 174.700 0.163 0.000 1.040 440 T CA -0.742 61.448 62.100 0.150 0.000 1.010 440 T CB 1.126 70.094 68.868 0.166 0.000 1.177 440 T HN 0.039 nan 8.240 nan 0.000 0.546 441 T N 2.765 117.398 114.554 0.132 0.000 2.871 441 T HA 0.231 4.582 4.350 0.001 0.000 0.296 441 T C -0.826 174.019 174.700 0.241 0.000 0.998 441 T CA -0.020 62.158 62.100 0.130 0.000 1.162 441 T CB -0.542 68.345 68.868 0.031 0.000 0.947 441 T HN 0.560 nan 8.240 nan 0.000 0.536 442 W N 2.013 123.324 121.300 0.018 0.000 3.707 442 W HA 0.472 5.132 4.660 0.001 0.000 0.294 442 W C -0.411 176.148 176.519 0.067 0.000 1.248 442 W CA -0.541 56.820 57.345 0.027 0.000 1.217 442 W CB 1.514 31.007 29.460 0.056 0.000 1.306 442 W HN 1.014 nan 8.180 nan 0.000 0.532 443 G N 2.512 110.892 108.800 -0.701 0.000 2.336 443 G HA2 0.135 4.095 3.960 0.001 0.000 0.286 443 G HA3 0.135 4.095 3.960 0.001 0.000 0.286 443 G C -1.769 172.788 174.900 -0.571 0.000 1.269 443 G CA -0.960 43.832 45.100 -0.514 0.000 0.873 443 G HN 0.445 nan 8.290 nan 0.000 0.494 444 E N 0.293 120.317 120.200 -0.294 0.000 2.313 444 E HA 0.414 4.765 4.350 0.001 0.000 0.276 444 E C -0.147 176.385 176.600 -0.112 0.000 1.031 444 E CA -0.501 55.742 56.400 -0.262 0.000 0.857 444 E CB 0.811 30.504 29.700 -0.013 0.000 1.040 444 E HN 0.438 nan 8.360 nan 0.000 0.408 445 K N 5.765 125.966 120.400 -0.332 0.000 2.285 445 K HA 0.274 4.595 4.320 0.001 0.000 0.286 445 K C -2.394 174.072 176.600 -0.223 0.000 1.072 445 K CA -1.993 54.042 56.287 -0.420 0.000 0.913 445 K CB 0.776 32.517 32.500 -1.265 0.000 1.067 445 K HN 0.285 nan 8.250 nan 0.000 0.479 446 P HA -0.025 nan 4.420 nan 0.000 0.271 446 P C -1.146 176.157 177.300 0.005 0.000 1.216 446 P CA -0.359 62.744 63.100 0.006 0.000 0.776 446 P CB 0.370 32.099 31.700 0.049 0.000 0.881 447 W N 3.191 124.428 121.300 -0.106 0.000 2.397 447 W HA 0.344 5.004 4.660 0.001 0.000 0.327 447 W C 1.189 177.671 176.519 -0.062 0.000 1.421 447 W CA 2.129 59.415 57.345 -0.097 0.000 1.288 447 W CB -0.093 29.321 29.460 -0.077 0.000 1.312 447 W HN 0.795 nan 8.180 nan 0.000 0.559 448 G N 3.351 111.860 108.800 -0.485 0.000 2.218 448 G HA2 -0.290 3.671 3.960 0.001 0.000 0.216 448 G HA3 -0.290 3.671 3.960 0.001 0.000 0.216 448 G C -0.389 174.392 174.900 -0.198 0.000 0.994 448 G CA 0.146 45.006 45.100 -0.400 0.000 0.637 448 G HN 0.996 nan 8.290 nan 0.000 0.505 449 N N -1.353 117.271 118.700 -0.127 0.000 2.972 449 N HA 0.545 5.286 4.740 0.001 0.000 0.262 449 N C -0.274 175.249 175.510 0.021 0.000 1.478 449 N CA -0.822 52.201 53.050 -0.045 0.000 0.841 449 N CB 0.219 38.710 38.487 0.007 0.000 1.512 449 N HN -0.143 nan 8.380 nan 0.000 0.548 450 N N -0.815 117.959 118.700 0.123 0.000 2.321 450 N HA 0.107 4.848 4.740 0.001 0.000 0.242 450 N C -0.430 175.306 175.510 0.377 0.000 1.141 450 N CA 0.020 53.278 53.050 0.347 0.000 0.864 450 N CB -0.043 38.611 38.487 0.279 0.000 1.100 450 N HN 0.810 nan 8.380 nan 0.000 0.510 451 T N -2.125 112.580 114.554 0.252 0.000 2.754 451 T HA 0.430 4.781 4.350 0.001 0.000 0.286 451 T C 0.357 175.244 174.700 0.311 0.000 0.997 451 T CA -0.417 61.802 62.100 0.199 0.000 0.982 451 T CB 1.319 70.260 68.868 0.120 0.000 1.027 451 T HN -0.190 nan 8.240 nan 0.000 0.529 452 V N 2.306 122.330 119.914 0.184 0.000 2.409 452 V HA 0.359 4.480 4.120 0.001 0.000 0.290 452 V C -0.592 175.576 176.094 0.123 0.000 1.017 452 V CA -0.881 61.523 62.300 0.173 0.000 0.841 452 V CB 1.419 33.251 31.823 0.016 0.000 1.003 452 V HN 0.829 nan 8.190 nan 0.000 0.426 453 Q N 6.616 126.496 119.800 0.134 0.000 2.340 453 Q HA 0.358 4.699 4.340 0.001 0.000 0.259 453 Q C -1.862 174.279 176.000 0.235 0.000 0.964 453 Q CA -2.033 53.861 55.803 0.153 0.000 0.900 453 Q CB 2.292 31.118 28.738 0.146 0.000 1.228 453 Q HN 0.446 nan 8.270 nan 0.000 0.449 454 P HA 0.014 nan 4.420 nan 0.000 0.245 454 P C -0.155 177.317 177.300 0.287 0.000 1.206 454 P CA 0.176 63.458 63.100 0.302 0.000 0.781 454 P CB 0.569 32.387 31.700 0.196 0.000 0.994 455 R N 1.835 122.432 120.500 0.162 0.000 2.399 455 R HA 0.197 4.537 4.340 0.001 0.000 0.324 455 R C -2.055 174.042 176.300 -0.338 0.000 1.030 455 R CA -1.356 54.724 56.100 -0.033 0.000 0.984 455 R CB -0.604 29.683 30.300 -0.022 0.000 0.961 455 R HN 0.212 nan 8.270 nan 0.000 0.433 456 P HA 0.035 nan 4.420 nan 0.000 0.271 456 P C -0.638 176.037 177.300 -1.042 0.000 1.218 456 P CA -0.191 61.975 63.100 -1.556 0.000 0.780 456 P CB 1.342 32.493 31.700 -0.914 0.000 0.901 457 S N -0.191 114.737 115.700 -1.287 0.000 2.627 457 S HA 0.360 4.831 4.470 0.001 0.000 0.283 457 S C 0.950 175.287 174.600 -0.437 0.000 1.127 457 S CA -0.485 57.300 58.200 -0.690 0.000 0.863 457 S CB 0.357 63.246 63.200 -0.518 0.000 1.121 457 S HN 0.629 nan 8.310 nan 0.000 0.479 458 H N 0.675 119.682 119.070 -0.104 0.000 2.489 458 H HA -0.037 4.520 4.556 0.001 0.000 0.295 458 H C 1.783 177.175 175.328 0.108 0.000 1.082 458 H CA 2.142 58.200 56.048 0.016 0.000 1.295 458 H CB -1.248 28.523 29.762 0.016 0.000 1.380 458 H HN 0.586 nan 8.280 nan 0.000 0.548 459 T N -3.553 111.026 114.554 0.042 0.000 2.995 459 T HA -0.156 4.194 4.350 0.001 0.000 0.269 459 T C 1.349 176.246 174.700 0.329 0.000 1.091 459 T CA 0.658 62.886 62.100 0.214 0.000 1.128 459 T CB -0.441 68.515 68.868 0.145 0.000 0.891 459 T HN 0.399 nan 8.240 nan 0.000 0.492 460 W N 2.170 123.490 121.300 0.033 0.000 2.374 460 W HA 0.225 4.886 4.660 0.001 0.000 0.288 460 W C 2.409 178.954 176.519 0.043 0.000 1.218 460 W CA -0.184 57.193 57.345 0.054 0.000 1.245 460 W CB -0.622 28.904 29.460 0.109 0.000 1.126 460 W HN 0.283 nan 8.180 nan 0.000 0.545 461 K N 0.448 121.027 120.400 0.298 0.000 2.211 461 K HA -0.170 4.151 4.320 0.001 0.000 0.204 461 K C 1.792 178.411 176.600 0.032 0.000 1.047 461 K CA 1.084 57.459 56.287 0.147 0.000 0.935 461 K CB -0.423 32.200 32.500 0.205 0.000 0.728 461 K HN 0.161 nan 8.250 nan 0.000 0.452 462 L N -0.033 121.237 121.223 0.078 0.000 2.362 462 L HA -0.178 4.163 4.340 0.001 0.000 0.219 462 L C 2.042 178.907 176.870 -0.008 0.000 1.134 462 L CA 0.424 55.288 54.840 0.040 0.000 0.807 462 L CB -0.185 41.911 42.059 0.061 0.000 0.927 462 L HN 0.298 nan 8.230 nan 0.000 0.447 463 C N -0.665 118.610 119.300 -0.041 0.000 2.618 463 C HA 0.147 4.608 4.460 0.001 0.000 0.264 463 C C 1.365 176.312 174.990 -0.072 0.000 1.334 463 C CA -0.517 58.459 59.018 -0.069 0.000 1.731 463 C CB -0.644 27.036 27.740 -0.099 0.000 1.852 463 C HN 0.285 nan 8.230 nan 0.000 0.566 464 M N 2.306 121.776 119.600 -0.217 0.000 2.255 464 M HA 0.269 4.750 4.480 0.001 0.000 0.336 464 M C -2.438 173.755 176.300 -0.178 0.000 1.135 464 M CA -2.790 52.221 55.300 -0.482 0.000 1.145 464 M CB -0.303 31.554 32.600 -1.239 0.000 1.473 464 M HN -0.162 nan 8.290 nan 0.000 0.462 465 P HA 0.011 nan 4.420 nan 0.000 0.270 465 P C -0.218 177.213 177.300 0.219 0.000 1.242 465 P CA -0.158 62.844 63.100 -0.163 0.000 0.768 465 P CB -0.120 31.185 31.700 -0.659 0.000 0.820 466 N N 3.901 122.801 118.700 0.333 0.000 2.236 466 N HA -0.134 4.607 4.740 0.001 0.000 0.274 466 N C 1.209 176.871 175.510 0.252 0.000 1.339 466 N CA 0.490 53.684 53.050 0.241 0.000 0.845 466 N CB 0.300 38.863 38.487 0.127 0.000 1.091 466 N HN 0.312 nan 8.380 nan 0.000 0.489 467 R N 2.681 123.334 120.500 0.255 0.000 2.148 467 R HA -0.115 4.226 4.340 0.001 0.000 0.227 467 R C 1.651 177.986 176.300 0.059 0.000 1.103 467 R CA 1.140 57.341 56.100 0.168 0.000 0.983 467 R CB 0.107 30.467 30.300 0.099 0.000 0.874 467 R HN 0.700 nan 8.270 nan 0.000 0.451 468 E N -0.113 120.100 120.200 0.022 0.000 2.112 468 E HA -0.107 4.244 4.350 0.001 0.000 0.190 468 E C 1.724 178.265 176.600 -0.099 0.000 0.979 468 E CA 0.761 57.144 56.400 -0.027 0.000 0.814 468 E CB 0.329 30.016 29.700 -0.022 0.000 0.762 468 E HN 0.074 nan 8.360 nan 0.000 0.460 469 V N 0.361 120.157 119.914 -0.196 0.000 2.358 469 V HA -0.204 3.917 4.120 0.001 0.000 0.246 469 V C 0.660 176.412 176.094 -0.570 0.000 1.047 469 V CA 1.409 63.438 62.300 -0.452 0.000 1.035 469 V CB -0.379 31.026 31.823 -0.698 0.000 0.658 469 V HN 0.288 nan 8.190 nan 0.000 0.452 470 Y N 0.242 120.548 120.300 0.010 0.000 2.793 470 Y HA 0.311 4.862 4.550 0.002 0.000 0.374 470 Y C 1.653 177.544 175.900 -0.016 0.000 1.135 470 Y CA -0.297 57.795 58.100 -0.013 0.000 1.451 470 Y CB -0.062 38.374 38.460 -0.040 0.000 1.541 470 Y HN 0.182 nan 8.280 nan 0.000 0.546 471 S N -1.742 113.986 115.700 0.047 0.000 2.496 471 S HA 0.030 4.501 4.470 0.001 0.000 0.224 471 S C 0.873 175.485 174.600 0.021 0.000 0.996 471 S CA 0.478 58.690 58.200 0.021 0.000 0.927 471 S CB -0.262 62.934 63.200 -0.007 0.000 0.774 471 S HN 0.454 nan 8.310 nan 0.000 0.524 472 T N -0.832 113.744 114.554 0.037 0.000 2.916 472 T HA 0.678 5.029 4.350 0.001 0.000 0.292 472 T C -3.491 171.239 174.700 0.050 0.000 1.055 472 T CA -2.405 59.712 62.100 0.028 0.000 1.009 472 T CB 1.254 70.132 68.868 0.016 0.000 1.118 472 T HN -0.150 nan 8.240 nan 0.000 0.497 473 P HA 0.463 nan 4.420 nan 0.000 0.268 473 P C -0.954 176.350 177.300 0.007 0.000 1.204 473 P CA -0.211 62.886 63.100 -0.006 0.000 0.768 473 P CB 0.317 31.997 31.700 -0.035 0.000 0.842 474 A N 2.234 125.039 122.820 -0.024 0.000 2.330 474 A HA 0.883 5.204 4.320 0.001 0.000 0.329 474 A C -0.835 176.687 177.584 -0.104 0.000 1.135 474 A CA -0.454 51.575 52.037 -0.013 0.000 0.817 474 A CB 1.488 20.530 19.000 0.071 0.000 1.269 474 A HN 0.554 nan 8.150 nan 0.000 0.469 475 A N -0.015 122.764 122.820 -0.068 0.000 2.572 475 A HA 0.827 5.147 4.320 0.001 0.000 0.295 475 A C -0.665 176.891 177.584 -0.047 0.000 1.072 475 A CA -0.451 51.525 52.037 -0.101 0.000 0.691 475 A CB 1.476 20.426 19.000 -0.083 0.000 1.291 475 A HN 0.949 nan 8.150 nan 0.000 0.404 476 T N 1.829 116.350 114.554 -0.056 0.000 2.965 476 T HA 0.439 4.790 4.350 0.001 0.000 0.306 476 T C -0.872 173.890 174.700 0.104 0.000 0.991 476 T CA 0.040 62.182 62.100 0.071 0.000 1.001 476 T CB 0.677 69.680 68.868 0.225 0.000 0.984 476 T HN 0.620 nan 8.240 nan 0.000 0.446 477 I N 3.037 123.656 120.570 0.083 0.000 2.315 477 I HA 0.601 4.772 4.170 0.001 0.000 0.291 477 I C -0.351 175.831 176.117 0.109 0.000 1.006 477 I CA 0.258 61.604 61.300 0.077 0.000 1.265 477 I CB 0.569 38.578 38.000 0.015 0.000 1.387 477 I HN 0.519 nan 8.210 nan 0.000 0.475 478 S N 6.335 122.120 115.700 0.141 0.000 2.599 478 S HA 0.504 4.975 4.470 0.001 0.000 0.287 478 S C -0.604 174.022 174.600 0.044 0.000 1.105 478 S CA -0.767 57.478 58.200 0.076 0.000 0.899 478 S CB 1.863 65.076 63.200 0.023 0.000 1.100 478 S HN 0.680 nan 8.310 nan 0.000 0.482 479 R N 0.154 120.662 120.500 0.014 0.000 2.640 479 R HA 0.194 4.535 4.340 0.001 0.000 0.270 479 R C -0.797 175.518 176.300 0.024 0.000 1.024 479 R CA 0.289 56.396 56.100 0.011 0.000 1.085 479 R CB 0.094 30.396 30.300 0.003 0.000 0.963 479 R HN 0.628 nan 8.270 nan 0.000 0.426 480 C N 5.199 124.523 119.300 0.040 0.000 2.801 480 C HA 0.484 4.945 4.460 0.001 0.000 0.296 480 C C 0.494 175.526 174.990 0.070 0.000 1.054 480 C CA -0.363 58.703 59.018 0.080 0.000 1.442 480 C CB -0.401 27.426 27.740 0.145 0.000 1.860 480 C HN 0.980 nan 8.230 nan 0.000 0.459 481 G N 4.746 113.577 108.800 0.052 0.000 2.432 481 G HA2 0.437 4.398 3.960 0.001 0.000 0.239 481 G HA3 0.437 4.398 3.960 0.001 0.000 0.239 481 G C -0.635 174.301 174.900 0.059 0.000 1.291 481 G CA -0.053 45.075 45.100 0.046 0.000 0.863 481 G HN 0.827 nan 8.290 nan 0.000 0.560 482 L N 1.803 123.067 121.223 0.068 0.000 2.341 482 L HA 0.304 4.645 4.340 0.001 0.000 0.278 482 L C 0.236 177.143 176.870 0.062 0.000 1.005 482 L CA -0.779 54.109 54.840 0.081 0.000 0.818 482 L CB 1.916 44.067 42.059 0.154 0.000 1.259 482 L HN 0.626 nan 8.230 nan 0.000 0.418 483 D N 1.163 121.590 120.400 0.045 0.000 2.701 483 D HA -0.185 4.456 4.640 0.001 0.000 0.235 483 D C 1.121 177.437 176.300 0.026 0.000 1.155 483 D CA 1.027 55.047 54.000 0.035 0.000 0.649 483 D CB -0.228 40.601 40.800 0.050 0.000 1.050 483 D HN 0.607 nan 8.370 nan 0.000 0.425 484 S N -0.971 114.741 115.700 0.020 0.000 2.383 484 S HA -0.083 4.388 4.470 0.001 0.000 0.227 484 S C 2.128 176.734 174.600 0.010 0.000 1.026 484 S CA 1.011 59.221 58.200 0.016 0.000 0.981 484 S CB 0.037 63.245 63.200 0.013 0.000 0.818 484 S HN 0.545 nan 8.310 nan 0.000 0.472 485 I N 1.632 122.204 120.570 0.004 0.000 2.202 485 I HA -0.174 3.997 4.170 0.001 0.000 0.242 485 I C 2.717 178.836 176.117 0.004 0.000 1.091 485 I CA 1.136 62.436 61.300 0.000 0.000 1.368 485 I CB -0.499 37.497 38.000 -0.006 0.000 1.058 485 I HN 0.261 nan 8.210 nan 0.000 0.410 486 A N 0.635 123.460 122.820 0.007 0.000 1.930 486 A HA -0.132 4.189 4.320 0.001 0.000 0.217 486 A C 2.173 179.765 177.584 0.013 0.000 1.175 486 A CA 1.846 53.889 52.037 0.010 0.000 0.627 486 A CB -0.875 18.132 19.000 0.013 0.000 0.815 486 A HN 0.387 nan 8.150 nan 0.000 0.443 487 V N -3.371 116.553 119.914 0.017 0.000 3.633 487 V HA 0.194 4.315 4.120 0.001 0.000 0.283 487 V C 0.415 176.518 176.094 0.016 0.000 1.305 487 V CA 0.757 63.069 62.300 0.020 0.000 1.153 487 V CB -0.814 31.025 31.823 0.027 0.000 0.950 487 V HN 0.465 nan 8.190 nan 0.000 0.432 488 D N 1.617 122.024 120.400 0.012 0.000 2.686 488 D HA -0.151 4.490 4.640 0.001 0.000 0.235 488 D C 1.342 177.648 176.300 0.010 0.000 1.160 488 D CA 1.503 55.508 54.000 0.009 0.000 0.645 488 D CB -1.428 39.376 40.800 0.007 0.000 1.039 488 D HN 1.456 nan 8.370 nan 0.000 0.423 489 G N -1.236 107.571 108.800 0.012 0.000 2.225 489 G HA2 -0.106 3.855 3.960 0.001 0.000 0.267 489 G HA3 -0.106 3.855 3.960 0.001 0.000 0.267 489 G C 0.564 175.473 174.900 0.015 0.000 1.024 489 G CA 0.696 45.803 45.100 0.013 0.000 0.784 489 G HN 1.411 nan 8.290 nan 0.000 0.507 490 A N 0.031 122.862 122.820 0.018 0.000 2.567 490 A HA 0.513 4.833 4.320 0.001 0.000 0.240 490 A C 0.088 177.684 177.584 0.020 0.000 1.053 490 A CA 0.209 52.257 52.037 0.019 0.000 0.755 490 A CB 0.363 19.376 19.000 0.021 0.000 0.978 490 A HN 0.198 nan 8.150 nan 0.000 0.507 491 P HA -0.140 nan 4.420 nan 0.000 0.219 491 P C 1.227 178.540 177.300 0.022 0.000 1.146 491 P CA 1.800 64.910 63.100 0.017 0.000 0.808 491 P CB 0.120 31.829 31.700 0.014 0.000 0.779 492 S N -1.826 113.889 115.700 0.025 0.000 2.710 492 S HA 0.146 4.617 4.470 0.001 0.000 0.224 492 S C 1.165 175.789 174.600 0.041 0.000 0.948 492 S CA -0.208 58.011 58.200 0.031 0.000 0.949 492 S CB -0.507 62.711 63.200 0.030 0.000 0.778 492 S HN -0.039 nan 8.310 nan 0.000 0.498 493 R N 0.920 121.445 120.500 0.041 0.000 2.577 493 R HA 0.410 4.751 4.340 0.001 0.000 0.344 493 R C -0.532 175.802 176.300 0.056 0.000 1.037 493 R CA -0.082 56.050 56.100 0.055 0.000 1.102 493 R CB 0.358 30.688 30.300 0.051 0.000 1.313 493 R HN 0.286 nan 8.270 nan 0.000 0.561 494 S N 1.296 117.020 115.700 0.040 0.000 2.509 494 S HA 0.590 5.061 4.470 0.001 0.000 0.297 494 S C 0.581 175.185 174.600 0.006 0.000 1.118 494 S CA -0.733 57.486 58.200 0.031 0.000 1.074 494 S CB 1.701 64.913 63.200 0.021 0.000 1.038 494 S HN 0.275 nan 8.310 nan 0.000 0.498 495 I N -0.694 119.865 120.570 -0.019 0.000 3.709 495 I HA 0.720 4.891 4.170 0.001 0.000 0.274 495 I C -0.929 175.143 176.117 -0.075 0.000 1.240 495 I CA -1.008 60.219 61.300 -0.122 0.000 1.076 495 I CB 0.977 38.761 38.000 -0.360 0.000 1.389 495 I HN 0.247 nan 8.210 nan 0.000 0.529 496 D N 0.524 120.852 120.400 -0.119 0.000 2.269 496 D HA 0.441 5.082 4.640 0.001 0.000 0.244 496 D C -1.531 174.724 176.300 -0.076 0.000 0.992 496 D CA -0.093 53.870 54.000 -0.061 0.000 0.894 496 D CB 2.173 42.939 40.800 -0.057 0.000 1.248 496 D HN 0.646 nan 8.370 nan 0.000 0.468 497 C N 2.818 122.097 119.300 -0.035 0.000 2.364 497 C HA 0.632 5.093 4.460 0.001 0.000 0.324 497 C C -0.528 174.451 174.990 -0.018 0.000 1.234 497 C CA -0.676 58.249 59.018 -0.155 0.000 1.417 497 C CB -0.221 27.463 27.740 -0.092 0.000 2.101 497 C HN 0.634 nan 8.230 nan 0.000 0.466 498 M N 6.337 125.827 119.600 -0.182 0.000 2.149 498 M HA 0.528 5.009 4.480 0.001 0.000 0.342 498 M C -1.079 174.979 176.300 -0.403 0.000 1.068 498 M CA -0.653 54.539 55.300 -0.180 0.000 0.991 498 M CB 1.069 33.579 32.600 -0.151 0.000 1.596 498 M HN 0.749 nan 8.290 nan 0.000 0.439 499 L N 7.085 127.904 121.223 -0.673 0.000 2.290 499 L HA 0.531 4.872 4.340 0.001 0.000 0.284 499 L C -1.235 175.315 176.870 -0.534 0.000 1.078 499 L CA 0.220 54.515 54.840 -0.908 0.000 0.815 499 L CB 0.610 41.769 42.059 -1.500 0.000 1.162 499 L HN 0.653 nan 8.230 nan 0.000 0.435 500 I N 6.297 126.591 120.570 -0.460 0.000 2.404 500 I HA 0.375 4.546 4.170 0.001 0.000 0.293 500 I C -0.565 175.342 176.117 -0.350 0.000 0.992 500 I CA -0.523 60.585 61.300 -0.319 0.000 1.149 500 I CB 1.621 39.488 38.000 -0.222 0.000 1.315 500 I HN 0.472 nan 8.210 nan 0.000 0.446 501 I N 6.381 126.746 120.570 -0.341 0.000 2.339 501 I HA 0.302 4.473 4.170 0.001 0.000 0.290 501 I C -0.019 175.945 176.117 -0.255 0.000 0.994 501 I CA -0.333 60.713 61.300 -0.423 0.000 1.191 501 I CB 0.854 38.423 38.000 -0.718 0.000 1.343 501 I HN 0.615 nan 8.210 nan 0.000 0.458 502 N N 3.312 121.905 118.700 -0.179 0.000 2.747 502 N HA -0.209 4.532 4.740 0.001 0.000 0.249 502 N C 0.004 175.478 175.510 -0.060 0.000 1.107 502 N CA 0.729 53.735 53.050 -0.073 0.000 0.707 502 N CB -0.957 37.522 38.487 -0.014 0.000 1.054 502 N HN 0.619 nan 8.380 nan 0.000 0.555 503 K N 1.230 121.583 120.400 -0.078 0.000 2.412 503 K HA 0.165 4.486 4.320 0.001 0.000 0.284 503 K C -2.261 174.312 176.600 -0.045 0.000 1.046 503 K CA -1.148 55.104 56.287 -0.059 0.000 0.999 503 K CB 0.557 33.016 32.500 -0.069 0.000 0.941 503 K HN -0.105 nan 8.250 nan 0.000 0.474 504 P HA -0.027 nan 4.420 nan 0.000 0.264 504 P C -1.288 175.994 177.300 -0.030 0.000 1.183 504 P CA 0.330 63.409 63.100 -0.035 0.000 0.763 504 P CB 0.514 32.195 31.700 -0.032 0.000 0.807 505 K N 2.566 122.948 120.400 -0.029 0.000 2.588 505 K HA 0.449 4.770 4.320 0.001 0.000 0.250 505 K C 0.434 177.019 176.600 -0.026 0.000 0.972 505 K CA -0.108 56.164 56.287 -0.025 0.000 0.821 505 K CB 1.564 34.050 32.500 -0.023 0.000 1.249 505 K HN 0.701 nan 8.250 nan 0.000 0.442 506 G N 1.464 110.250 108.800 -0.023 0.000 2.611 506 G HA2 -0.340 3.621 3.960 0.001 0.000 0.301 506 G HA3 -0.340 3.621 3.960 0.001 0.000 0.301 506 G C 0.401 175.285 174.900 -0.026 0.000 1.233 506 G CA 0.506 45.592 45.100 -0.023 0.000 0.993 506 G HN 0.919 nan 8.290 nan 0.000 0.553 507 V N -1.672 118.226 119.914 -0.026 0.000 3.271 507 V HA 0.761 4.882 4.120 0.001 0.000 0.327 507 V C 1.249 177.323 176.094 -0.034 0.000 1.389 507 V CA 0.814 63.096 62.300 -0.030 0.000 1.156 507 V CB -0.229 31.581 31.823 -0.022 0.000 1.103 507 V HN 2.185 nan 8.190 nan 0.000 0.453 508 A N 0.776 123.579 122.820 -0.028 0.000 2.511 508 A HA 0.432 4.753 4.320 0.001 0.000 0.242 508 A C 1.346 178.892 177.584 -0.064 0.000 1.069 508 A CA 0.878 52.907 52.037 -0.015 0.000 0.763 508 A CB 0.210 19.213 19.000 0.006 0.000 1.001 508 A HN 0.479 nan 8.150 nan 0.000 0.498 509 T N 1.143 115.636 114.554 -0.103 0.000 2.978 509 T HA 0.113 4.464 4.350 0.001 0.000 0.262 509 T C -0.299 174.087 174.700 -0.524 0.000 1.063 509 T CA 1.495 63.386 62.100 -0.348 0.000 1.140 509 T CB -0.249 68.337 68.868 -0.471 0.000 0.886 509 T HN 0.580 nan 8.240 nan 0.000 0.470 510 Y N 1.009 121.355 120.300 0.077 0.000 2.477 510 Y HA 0.542 5.093 4.550 0.001 0.000 0.347 510 Y C 0.165 176.151 175.900 0.143 0.000 0.981 510 Y CA -1.565 56.581 58.100 0.075 0.000 1.033 510 Y CB 1.791 40.286 38.460 0.059 0.000 1.245 510 Y HN -0.085 nan 8.280 nan 0.000 0.455 511 T N 0.635 115.308 114.554 0.200 0.000 2.900 511 T HA 0.832 5.183 4.350 0.001 0.000 0.295 511 T C -1.361 173.351 174.700 0.021 0.000 1.044 511 T CA -0.841 61.335 62.100 0.127 0.000 0.995 511 T CB 1.263 70.139 68.868 0.013 0.000 1.072 511 T HN 0.552 nan 8.240 nan 0.000 0.473 512 L N 2.094 123.333 121.223 0.028 0.000 2.381 512 L HA 0.613 4.953 4.340 0.001 0.000 0.274 512 L C -0.408 176.321 176.870 -0.236 0.000 0.988 512 L CA -0.771 53.967 54.840 -0.169 0.000 0.824 512 L CB 2.492 44.494 42.059 -0.094 0.000 1.263 512 L HN 0.825 nan 8.230 nan 0.000 0.410 513 T N 2.564 116.891 114.554 -0.379 0.000 2.812 513 T HA 0.528 4.879 4.350 0.001 0.000 0.282 513 T C -0.651 173.747 174.700 -0.502 0.000 0.990 513 T CA -0.309 61.618 62.100 -0.289 0.000 0.960 513 T CB 0.782 69.539 68.868 -0.184 0.000 0.948 513 T HN 0.084 nan 8.240 nan 0.000 0.438 514 F N 2.787 122.644 119.950 -0.155 0.000 2.334 514 F HA 0.483 5.010 4.527 0.001 0.000 0.367 514 F C 0.837 176.354 175.800 -0.472 0.000 1.115 514 F CA -0.926 56.862 58.000 -0.352 0.000 1.116 514 F CB 0.835 39.693 39.000 -0.238 0.000 1.230 514 F HN 0.241 nan 8.300 nan 0.000 0.484 515 R N 4.052 124.297 120.500 -0.424 0.000 2.310 515 R HA 0.509 4.850 4.340 0.001 0.000 0.324 515 R C -1.610 174.371 176.300 -0.531 0.000 0.955 515 R CA -0.514 55.378 56.100 -0.347 0.000 0.830 515 R CB 0.554 30.734 30.300 -0.199 0.000 1.154 515 R HN 0.406 nan 8.270 nan 0.000 0.458 516 F N 5.611 125.337 119.950 -0.374 0.000 2.410 516 F HA 0.438 4.966 4.527 0.001 0.000 0.349 516 F C -0.050 175.598 175.800 -0.253 0.000 1.117 516 F CA -0.398 57.356 58.000 -0.410 0.000 1.104 516 F CB 1.048 39.662 39.000 -0.643 0.000 1.122 516 F HN 0.228 nan 8.300 nan 0.000 0.483 517 L N 2.648 123.777 121.223 -0.157 0.000 2.409 517 L HA 0.436 4.777 4.340 0.001 0.000 0.255 517 L C -0.457 176.302 176.870 -0.184 0.000 1.027 517 L CA -1.184 53.612 54.840 -0.074 0.000 0.834 517 L CB 1.935 43.958 42.059 -0.059 0.000 1.426 517 L HN 0.537 nan 8.230 nan 0.000 0.411 518 N N 0.939 119.630 118.700 -0.016 0.000 2.738 518 N HA -0.224 4.517 4.740 0.001 0.000 0.249 518 N C 0.393 175.875 175.510 -0.047 0.000 1.047 518 N CA 0.773 53.817 53.050 -0.011 0.000 0.707 518 N CB -1.283 37.184 38.487 -0.034 0.000 0.937 518 N HN 0.522 nan 8.380 nan 0.000 0.545 519 F N 1.194 121.173 119.950 0.048 0.000 2.333 519 F HA -0.117 4.410 4.527 0.002 0.000 0.300 519 F C 2.240 178.063 175.800 0.038 0.000 1.083 519 F CA 1.278 59.308 58.000 0.050 0.000 1.395 519 F CB -0.127 38.896 39.000 0.038 0.000 1.056 519 F HN 0.331 nan 8.300 nan 0.000 0.529 520 N N 1.306 120.120 118.700 0.190 0.000 2.519 520 N HA -0.181 4.560 4.740 0.001 0.000 0.186 520 N C 1.454 177.009 175.510 0.075 0.000 1.062 520 N CA 0.785 53.902 53.050 0.112 0.000 0.910 520 N CB -0.556 37.982 38.487 0.084 0.000 0.958 520 N HN 0.333 nan 8.380 nan 0.000 0.445 521 R N 0.038 120.573 120.500 0.059 0.000 2.189 521 R HA 0.161 4.502 4.340 0.001 0.000 0.223 521 R C 0.537 176.866 176.300 0.048 0.000 1.092 521 R CA 0.202 56.325 56.100 0.038 0.000 0.989 521 R CB -0.079 30.229 30.300 0.013 0.000 0.876 521 R HN 0.242 nan 8.270 nan 0.000 0.457 522 L N 1.116 122.383 121.223 0.073 0.000 2.426 522 L HA 0.001 4.342 4.340 0.001 0.000 0.271 522 L C 1.559 178.468 176.870 0.065 0.000 1.169 522 L CA -0.123 54.765 54.840 0.081 0.000 0.836 522 L CB 1.236 43.369 42.059 0.124 0.000 1.112 522 L HN 0.124 nan 8.230 nan 0.000 0.465 523 S N 0.131 115.864 115.700 0.054 0.000 2.527 523 S HA 0.292 4.763 4.470 0.001 0.000 0.222 523 S C 0.655 175.279 174.600 0.041 0.000 0.985 523 S CA 0.163 58.389 58.200 0.042 0.000 0.921 523 S CB 0.188 63.409 63.200 0.034 0.000 0.772 523 S HN 0.940 nan 8.310 nan 0.000 0.529 524 G N -0.417 108.413 108.800 0.050 0.000 2.321 524 G HA2 0.459 4.420 3.960 0.001 0.000 0.296 524 G HA3 0.459 4.420 3.960 0.001 0.000 0.296 524 G C -0.380 174.552 174.900 0.053 0.000 1.287 524 G CA -0.494 44.632 45.100 0.043 0.000 0.846 524 G HN 0.535 nan 8.290 nan 0.000 0.508 525 G N -0.243 108.581 108.800 0.039 0.000 2.225 525 G HA2 0.481 4.441 3.960 0.001 0.000 0.245 525 G HA3 0.481 4.441 3.960 0.001 0.000 0.245 525 G C -0.091 174.845 174.900 0.061 0.000 1.249 525 G CA 1.095 46.220 45.100 0.041 0.000 0.919 525 G HN 0.819 nan 8.290 nan 0.000 0.486 526 T N 3.184 117.792 114.554 0.090 0.000 2.916 526 T HA 0.299 4.650 4.350 0.001 0.000 0.298 526 T C 0.278 175.065 174.700 0.146 0.000 1.031 526 T CA -0.631 61.537 62.100 0.113 0.000 0.993 526 T CB 1.622 70.573 68.868 0.139 0.000 1.045 526 T HN 0.416 nan 8.240 nan 0.000 0.454 527 L N 2.970 124.268 121.223 0.124 0.000 2.559 527 L HA 0.135 4.476 4.340 0.001 0.000 0.274 527 L C 0.059 177.065 176.870 0.225 0.000 1.205 527 L CA -0.041 54.884 54.840 0.142 0.000 0.907 527 L CB 0.053 42.166 42.059 0.090 0.000 1.153 527 L HN 0.659 nan 8.230 nan 0.000 0.490 528 F N 5.693 125.695 119.950 0.087 0.000 2.659 528 F HA 0.139 4.666 4.527 0.001 0.000 0.360 528 F C 0.524 176.382 175.800 0.095 0.000 1.218 528 F CA -0.428 57.640 58.000 0.114 0.000 1.317 528 F CB -0.319 38.766 39.000 0.142 0.000 1.697 528 F HN 0.297 nan 8.300 nan 0.000 0.637 529 K N 3.412 123.791 120.400 -0.035 0.000 2.527 529 K HA 0.244 4.564 4.320 0.001 0.000 0.240 529 K C -0.080 176.464 176.600 -0.094 0.000 0.989 529 K CA -0.438 55.799 56.287 -0.084 0.000 0.985 529 K CB 0.489 32.982 32.500 -0.012 0.000 1.221 529 K HN 0.446 nan 8.250 nan 0.000 0.458 530 T N 0.481 114.941 114.554 -0.157 0.000 2.868 530 T HA 0.158 4.509 4.350 0.001 0.000 0.292 530 T C 0.287 174.992 174.700 0.008 0.000 1.028 530 T CA -0.608 61.465 62.100 -0.045 0.000 1.059 530 T CB 0.775 69.678 68.868 0.058 0.000 0.991 530 T HN 0.391 nan 8.240 nan 0.000 0.531 531 D N 0.671 121.093 120.400 0.037 0.000 2.364 531 D HA 0.143 4.784 4.640 0.001 0.000 0.236 531 D C 0.098 176.425 176.300 0.046 0.000 1.221 531 D CA -0.350 53.668 54.000 0.030 0.000 0.891 531 D CB 0.325 41.143 40.800 0.030 0.000 1.190 531 D HN 0.447 nan 8.370 nan 0.000 0.449 532 V N 2.130 122.056 119.914 0.019 0.000 2.450 532 V HA 0.044 4.165 4.120 0.001 0.000 0.281 532 V C 0.423 176.536 176.094 0.032 0.000 1.019 532 V CA 0.085 62.403 62.300 0.031 0.000 1.062 532 V CB -0.343 31.484 31.823 0.008 0.000 0.979 532 V HN 0.207 nan 8.190 nan 0.000 0.477 533 L N 5.174 126.439 121.223 0.070 0.000 2.325 533 L HA 0.655 4.996 4.340 0.001 0.000 0.278 533 L C 0.140 176.976 176.870 -0.056 0.000 1.023 533 L CA -0.259 54.579 54.840 -0.004 0.000 0.811 533 L CB 1.918 44.071 42.059 0.157 0.000 1.249 533 L HN 0.536 nan 8.230 nan 0.000 0.431 534 T N 1.937 116.319 114.554 -0.287 0.000 2.861 534 T HA 0.713 5.064 4.350 0.001 0.000 0.287 534 T C -0.873 173.521 174.700 -0.511 0.000 1.003 534 T CA -0.404 61.571 62.100 -0.209 0.000 0.977 534 T CB 1.271 70.077 68.868 -0.103 0.000 0.996 534 T HN 0.156 nan 8.240 nan 0.000 0.448 535 F N 0.452 120.460 119.950 0.097 0.000 2.629 535 F HA 0.720 5.248 4.527 0.001 0.000 0.316 535 F C 0.325 176.140 175.800 0.025 0.000 1.081 535 F CA -0.858 57.186 58.000 0.073 0.000 0.954 535 F CB 2.483 41.541 39.000 0.097 0.000 1.337 535 F HN 0.348 nan 8.300 nan 0.000 0.474 536 T N 1.086 115.775 114.554 0.226 0.000 2.916 536 T HA 0.614 4.965 4.350 0.001 0.000 0.298 536 T C -1.740 173.040 174.700 0.134 0.000 1.031 536 T CA -0.752 61.388 62.100 0.066 0.000 0.993 536 T CB 1.556 70.455 68.868 0.052 0.000 1.045 536 T HN 0.533 nan 8.240 nan 0.000 0.454 537 Y N -0.730 119.613 120.300 0.072 0.000 2.625 537 Y HA 0.776 5.327 4.550 0.001 0.000 0.338 537 Y C -1.036 174.968 175.900 0.172 0.000 1.123 537 Y CA -1.708 56.455 58.100 0.105 0.000 1.046 537 Y CB 0.237 38.629 38.460 -0.114 0.000 1.299 537 Y HN 0.333 nan 8.280 nan 0.000 0.464 538 V N 2.734 123.001 119.914 0.589 0.000 2.508 538 V HA 0.465 4.586 4.120 0.001 0.000 0.281 538 V C 0.953 177.304 176.094 0.429 0.000 1.041 538 V CA 0.306 62.821 62.300 0.359 0.000 1.016 538 V CB 0.355 32.295 31.823 0.195 0.000 0.984 538 V HN 1.045 nan 8.190 nan 0.000 0.478 539 G N 3.128 112.058 108.800 0.216 0.000 2.539 539 G HA2 0.389 4.350 3.960 0.001 0.000 0.258 539 G HA3 0.389 4.350 3.960 0.001 0.000 0.258 539 G C -0.191 174.791 174.900 0.135 0.000 1.202 539 G CA -0.255 44.951 45.100 0.177 0.000 0.851 539 G HN 0.758 nan 8.290 nan 0.000 0.556 540 E N 0.210 120.463 120.200 0.089 0.000 2.390 540 E HA 0.073 4.424 4.350 0.001 0.000 0.261 540 E C 0.291 176.931 176.600 0.066 0.000 1.076 540 E CA -0.384 56.058 56.400 0.070 0.000 0.905 540 E CB 0.398 30.096 29.700 -0.002 0.000 0.984 540 E HN 0.384 nan 8.360 nan 0.000 0.427 541 N N 2.930 121.675 118.700 0.074 0.000 2.529 541 N HA 0.019 4.760 4.740 0.001 0.000 0.278 541 N C -0.040 175.517 175.510 0.079 0.000 1.146 541 N CA -0.257 52.832 53.050 0.065 0.000 0.980 541 N CB 0.915 39.435 38.487 0.055 0.000 1.124 541 N HN 0.581 nan 8.380 nan 0.000 0.458 542 Q N 0.000 119.844 119.800 0.074 0.000 2.315 542 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 542 Q CA 0.000 55.856 55.803 0.088 0.000 1.022 542 Q CB 0.000 28.778 28.738 0.067 0.000 1.108 542 Q HN 0.000 nan 8.270 nan 0.000 0.481