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 2jgn_1_B DATA FIRST_RESID 408 DATA SEQUENCE GSTSENITQK VVWVEESDKR SFLLDLLNAT GXXSLTLVFV ETKKGADSLE DATA SEQUENCE DFLYHEGYAC TSIHGDRSQR DREEALHQFR SGKSPILVAT AVAXXXXXIS DATA SEQUENCE NVKHVINFDL PSDIEEYVHR IGRTGRVGNL GLATSFFNER NINITKDLLD DATA SEQUENCE LLVEAKQEVP SWLENMAY 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 408 G HA2 0.000 nan 3.960 nan 0.000 0.244 408 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 408 G C 0.000 174.907 174.900 0.012 0.000 0.946 408 G CA 0.000 45.106 45.100 0.010 0.000 0.502 409 S N -0.956 114.753 115.700 0.015 0.000 2.558 409 S HA 0.234 4.704 4.470 0.001 0.000 0.291 409 S C 1.788 176.397 174.600 0.015 0.000 1.306 409 S CA 0.910 59.121 58.200 0.019 0.000 1.056 409 S CB 0.439 63.652 63.200 0.023 0.000 0.836 409 S HN 0.664 nan 8.310 nan 0.000 0.504 410 T N 3.372 117.934 114.554 0.015 0.000 2.881 410 T HA -0.102 4.248 4.350 0.001 0.000 0.270 410 T C 1.886 176.586 174.700 -0.000 0.000 1.068 410 T CA 1.592 63.692 62.100 0.000 0.000 1.131 410 T CB -0.327 68.535 68.868 -0.009 0.000 0.871 410 T HN 0.833 nan 8.240 nan 0.000 0.479 411 S N 0.564 116.275 115.700 0.018 0.000 2.603 411 S HA 0.073 4.544 4.470 0.001 0.000 0.220 411 S C 0.481 175.097 174.600 0.026 0.000 0.967 411 S CA -0.204 58.012 58.200 0.027 0.000 0.920 411 S CB -0.133 63.106 63.200 0.064 0.000 0.773 411 S HN 0.234 nan 8.310 nan 0.000 0.529 412 E N 3.040 123.251 120.200 0.019 0.000 2.452 412 E HA 0.084 4.434 4.350 0.001 0.000 0.261 412 E C 0.261 176.869 176.600 0.014 0.000 0.987 412 E CA 0.212 56.622 56.400 0.016 0.000 0.926 412 E CB -0.035 29.672 29.700 0.012 0.000 0.934 412 E HN 0.392 nan 8.360 nan 0.000 0.452 413 N N 1.122 119.831 118.700 0.015 0.000 2.747 413 N HA -0.224 4.516 4.740 0.001 0.000 0.249 413 N C -0.666 174.853 175.510 0.015 0.000 1.107 413 N CA 0.770 53.828 53.050 0.013 0.000 0.707 413 N CB -1.345 37.147 38.487 0.009 0.000 1.054 413 N HN 0.422 nan 8.380 nan 0.000 0.555 414 I N 0.594 121.176 120.570 0.021 0.000 2.418 414 I HA 0.146 4.316 4.170 0.001 0.000 0.287 414 I C 0.318 176.459 176.117 0.040 0.000 1.008 414 I CA -0.441 60.876 61.300 0.027 0.000 1.104 414 I CB 1.994 40.008 38.000 0.024 0.000 1.264 414 I HN -0.203 nan 8.210 nan 0.000 0.438 415 T N 6.113 120.690 114.554 0.039 0.000 2.779 415 T HA 0.201 4.552 4.350 0.001 0.000 0.296 415 T C -0.177 174.571 174.700 0.080 0.000 0.938 415 T CA -0.197 61.932 62.100 0.049 0.000 1.119 415 T CB 0.228 69.115 68.868 0.032 0.000 0.891 415 T HN 0.469 nan 8.240 nan 0.000 0.526 416 Q N 3.111 122.972 119.800 0.101 0.000 2.347 416 Q HA 0.340 4.680 4.340 0.001 0.000 0.262 416 Q C -0.424 175.667 176.000 0.153 0.000 0.980 416 Q CA -0.843 55.052 55.803 0.154 0.000 0.867 416 Q CB 1.301 30.154 28.738 0.192 0.000 1.242 416 Q HN 0.241 nan 8.270 nan 0.000 0.453 417 K N 2.767 123.283 120.400 0.194 0.000 2.464 417 K HA 0.361 4.681 4.320 0.001 0.000 0.252 417 K C -1.035 175.726 176.600 0.269 0.000 1.000 417 K CA -0.508 55.903 56.287 0.207 0.000 0.951 417 K CB 1.676 34.310 32.500 0.224 0.000 1.183 417 K HN 0.337 nan 8.250 nan 0.000 0.445 418 V N 3.579 123.635 119.914 0.237 0.000 2.394 418 V HA 0.404 4.524 4.120 0.001 0.000 0.282 418 V C 0.152 176.506 176.094 0.433 0.000 1.031 418 V CA -0.928 61.556 62.300 0.308 0.000 0.881 418 V CB 1.453 33.387 31.823 0.185 0.000 0.982 418 V HN 0.474 nan 8.190 nan 0.000 0.451 419 V N 1.105 121.317 119.914 0.497 0.000 2.876 419 V HA 0.606 4.726 4.120 0.001 0.000 0.312 419 V C -0.714 175.533 176.094 0.254 0.000 1.085 419 V CA -1.001 61.583 62.300 0.473 0.000 0.945 419 V CB 2.193 34.239 31.823 0.371 0.000 1.017 419 V HN 0.934 nan 8.190 nan 0.000 0.428 420 W N 3.979 125.182 121.300 -0.163 0.000 2.345 420 W HA 0.673 5.333 4.660 0.000 0.000 0.308 420 W C -1.534 174.684 176.519 -0.502 0.000 1.273 420 W CA -0.172 56.811 57.345 -0.604 0.000 1.243 420 W CB 1.512 30.395 29.460 -0.963 0.000 1.260 420 W HN 0.603 nan 8.180 nan 0.000 0.509 421 V N 6.420 125.830 119.914 -0.840 0.000 2.567 421 V HA 0.102 4.223 4.120 0.001 0.000 0.298 421 V C 0.010 175.680 176.094 -0.706 0.000 1.047 421 V CA -1.067 60.761 62.300 -0.787 0.000 0.880 421 V CB 1.531 32.643 31.823 -1.184 0.000 1.009 421 V HN 0.415 nan 8.190 nan 0.000 0.429 422 E N 2.914 122.856 120.200 -0.429 0.000 2.398 422 E HA 0.122 4.473 4.350 0.001 0.000 0.263 422 E C 0.976 177.393 176.600 -0.304 0.000 1.046 422 E CA -0.174 56.042 56.400 -0.306 0.000 0.908 422 E CB 1.060 30.697 29.700 -0.105 0.000 0.963 422 E HN 0.581 nan 8.360 nan 0.000 0.431 423 E N 1.201 121.246 120.200 -0.258 0.000 2.086 423 E HA -0.211 4.140 4.350 0.001 0.000 0.200 423 E C 1.745 178.250 176.600 -0.159 0.000 1.012 423 E CA 1.916 58.188 56.400 -0.213 0.000 0.812 423 E CB -0.386 29.225 29.700 -0.148 0.000 0.743 423 E HN 0.573 nan 8.360 nan 0.000 0.453 424 S N 0.355 115.987 115.700 -0.115 0.000 2.547 424 S HA -0.099 4.371 4.470 0.001 0.000 0.235 424 S C 0.957 175.515 174.600 -0.070 0.000 0.980 424 S CA 0.953 59.109 58.200 -0.074 0.000 0.941 424 S CB 0.091 63.262 63.200 -0.048 0.000 0.763 424 S HN 0.065 nan 8.310 nan 0.000 0.532 425 D N 0.554 120.886 120.400 -0.113 0.000 2.433 425 D HA 0.219 4.859 4.640 0.001 0.000 0.211 425 D C 1.314 177.541 176.300 -0.121 0.000 1.114 425 D CA -0.002 53.950 54.000 -0.079 0.000 0.837 425 D CB 0.183 40.944 40.800 -0.066 0.000 0.984 425 D HN 0.409 nan 8.370 nan 0.000 0.505 426 K N 0.798 121.061 120.400 -0.229 0.000 2.057 426 K HA -0.033 4.287 4.320 0.001 0.000 0.207 426 K C 2.058 178.706 176.600 0.080 0.000 1.049 426 K CA 0.863 56.941 56.287 -0.349 0.000 0.931 426 K CB 0.254 32.292 32.500 -0.769 0.000 0.714 426 K HN 0.018 nan 8.250 nan 0.000 0.440 427 R N -0.034 120.548 120.500 0.137 0.000 2.075 427 R HA -0.076 4.265 4.340 0.001 0.000 0.232 427 R C 2.591 179.044 176.300 0.256 0.000 1.126 427 R CA 1.332 57.502 56.100 0.116 0.000 0.963 427 R CB -0.358 29.626 30.300 -0.526 0.000 0.858 427 R HN 0.100 nan 8.270 nan 0.000 0.435 428 S N 0.404 116.217 115.700 0.189 0.000 2.356 428 S HA -0.155 4.315 4.470 0.001 0.000 0.223 428 S C 1.730 176.449 174.600 0.197 0.000 1.032 428 S CA 1.014 59.340 58.200 0.210 0.000 1.005 428 S CB -0.266 63.017 63.200 0.138 0.000 0.867 428 S HN 0.291 nan 8.310 nan 0.000 0.449 429 F N 1.512 121.456 119.950 -0.010 0.000 2.126 429 F HA -0.099 4.428 4.527 0.000 0.000 0.299 429 F C 1.974 177.836 175.800 0.103 0.000 1.096 429 F CA 1.604 59.556 58.000 -0.080 0.000 1.255 429 F CB -0.368 38.370 39.000 -0.435 0.000 0.997 429 F HN 0.301 nan 8.300 nan 0.000 0.479 430 L N 0.036 121.560 121.223 0.500 0.000 2.046 430 L HA -0.186 4.155 4.340 0.001 0.000 0.208 430 L C 2.049 179.101 176.870 0.303 0.000 1.077 430 L CA 1.709 56.887 54.840 0.564 0.000 0.747 430 L CB -0.845 41.607 42.059 0.655 0.000 0.896 430 L HN 0.176 nan 8.230 nan 0.000 0.432 431 L N -0.648 120.746 121.223 0.286 0.000 1.994 431 L HA -0.230 4.111 4.340 0.001 0.000 0.208 431 L C 2.325 179.284 176.870 0.149 0.000 1.071 431 L CA 1.581 56.547 54.840 0.211 0.000 0.745 431 L CB -0.950 41.267 42.059 0.264 0.000 0.892 431 L HN 0.285 nan 8.230 nan 0.000 0.431 432 D N 0.024 120.478 120.400 0.090 0.000 2.123 432 D HA -0.205 4.435 4.640 0.001 0.000 0.196 432 D C 2.029 178.339 176.300 0.018 0.000 0.992 432 D CA 1.133 55.138 54.000 0.008 0.000 0.833 432 D CB -0.182 40.543 40.800 -0.125 0.000 0.954 432 D HN 0.138 nan 8.370 nan 0.000 0.455 433 L N 0.317 121.569 121.223 0.047 0.000 2.056 433 L HA -0.048 4.293 4.340 0.001 0.000 0.207 433 L C 2.113 179.083 176.870 0.167 0.000 1.078 433 L CA 1.225 56.142 54.840 0.128 0.000 0.749 433 L CB -0.369 41.863 42.059 0.289 0.000 0.901 433 L HN 0.006 nan 8.230 nan 0.000 0.433 434 L N -0.610 120.693 121.223 0.133 0.000 2.083 434 L HA -0.211 4.130 4.340 0.001 0.000 0.209 434 L C 2.170 179.148 176.870 0.179 0.000 1.083 434 L CA 1.666 56.568 54.840 0.104 0.000 0.752 434 L CB -0.727 41.258 42.059 -0.122 0.000 0.899 434 L HN 0.423 nan 8.230 nan 0.000 0.433 435 N N -0.114 118.695 118.700 0.182 0.000 2.188 435 N HA -0.137 4.603 4.740 0.001 0.000 0.184 435 N C 1.824 177.399 175.510 0.108 0.000 1.018 435 N CA 1.010 54.155 53.050 0.159 0.000 0.858 435 N CB -0.105 38.459 38.487 0.129 0.000 0.989 435 N HN 0.311 nan 8.380 nan 0.000 0.426 436 A N 0.289 123.164 122.820 0.091 0.000 2.081 436 A HA 0.028 4.348 4.320 0.001 0.000 0.214 436 A C 2.044 179.672 177.584 0.073 0.000 1.158 436 A CA 0.840 52.916 52.037 0.065 0.000 0.724 436 A CB -0.229 18.794 19.000 0.038 0.000 0.826 436 A HN 0.164 nan 8.150 nan 0.000 0.463 437 T N -0.364 114.253 114.554 0.106 0.000 3.054 437 T HA 0.385 4.736 4.350 0.001 0.000 0.259 437 T C 1.323 176.076 174.700 0.089 0.000 1.092 437 T CA 0.657 62.813 62.100 0.093 0.000 1.121 437 T CB -0.426 68.529 68.868 0.146 0.000 0.912 437 T HN 1.236 nan 8.240 nan 0.000 0.489 442 L N 3.657 124.853 121.223 -0.046 0.000 2.597 442 L HA 0.330 4.670 4.340 0.001 0.000 0.271 442 L C 0.280 177.226 176.870 0.127 0.000 1.157 442 L CA 0.563 55.345 54.840 -0.097 0.000 0.928 442 L CB 0.216 42.109 42.059 -0.276 0.000 1.216 442 L HN 0.766 nan 8.230 nan 0.000 0.481 443 T N 4.569 119.281 114.554 0.263 0.000 2.812 443 T HA 0.494 4.844 4.350 0.001 0.000 0.282 443 T C -0.670 174.113 174.700 0.137 0.000 0.990 443 T CA -0.460 61.748 62.100 0.179 0.000 0.960 443 T CB 1.758 70.674 68.868 0.081 0.000 0.948 443 T HN 0.204 nan 8.240 nan 0.000 0.438 444 L N 5.112 126.332 121.223 -0.006 0.000 2.296 444 L HA 0.743 5.083 4.340 0.001 0.000 0.286 444 L C -1.085 175.552 176.870 -0.388 0.000 1.023 444 L CA -0.517 54.140 54.840 -0.305 0.000 0.812 444 L CB 1.202 43.072 42.059 -0.314 0.000 1.223 444 L HN 0.432 nan 8.230 nan 0.000 0.421 445 V N 5.983 125.625 119.914 -0.454 0.000 2.384 445 V HA 0.442 4.562 4.120 0.001 0.000 0.287 445 V C -0.503 175.382 176.094 -0.350 0.000 1.020 445 V CA -0.351 61.759 62.300 -0.317 0.000 0.850 445 V CB 1.178 32.855 31.823 -0.243 0.000 0.987 445 V HN 0.534 nan 8.190 nan 0.000 0.436 446 F N 4.452 124.344 119.950 -0.098 0.000 2.420 446 F HA 0.703 5.230 4.527 0.001 0.000 0.342 446 F C 0.334 176.117 175.800 -0.028 0.000 1.113 446 F CA -0.481 57.479 58.000 -0.065 0.000 1.059 446 F CB 1.957 40.931 39.000 -0.043 0.000 1.128 446 F HN 0.410 nan 8.300 nan 0.000 0.475 447 V N 0.393 120.404 119.914 0.162 0.000 3.113 447 V HA 0.526 4.646 4.120 0.001 0.000 0.316 447 V C 0.575 176.729 176.094 0.100 0.000 1.125 447 V CA -0.757 61.610 62.300 0.111 0.000 1.026 447 V CB 1.817 33.628 31.823 -0.021 0.000 1.080 447 V HN 0.822 nan 8.190 nan 0.000 0.444 448 E N 0.870 121.115 120.200 0.074 0.000 2.076 448 E HA 0.017 4.367 4.350 0.001 0.000 0.190 448 E C 0.796 177.402 176.600 0.010 0.000 0.979 448 E CA 1.408 57.828 56.400 0.034 0.000 0.807 448 E CB 0.205 29.914 29.700 0.015 0.000 0.761 448 E HN 1.018 nan 8.360 nan 0.000 0.454 449 T N -2.915 111.633 114.554 -0.010 0.000 2.916 449 T HA 0.332 4.682 4.350 0.001 0.000 0.292 449 T C 0.413 175.055 174.700 -0.097 0.000 1.055 449 T CA -0.877 61.196 62.100 -0.045 0.000 1.009 449 T CB 1.835 70.673 68.868 -0.051 0.000 1.118 449 T HN -0.103 nan 8.240 nan 0.000 0.497 450 K N 0.520 120.819 120.400 -0.168 0.000 2.044 450 K HA -0.156 4.165 4.320 0.001 0.000 0.210 450 K C 2.201 178.566 176.600 -0.392 0.000 1.049 450 K CA 1.624 57.653 56.287 -0.430 0.000 0.927 450 K CB -0.174 32.039 32.500 -0.478 0.000 0.713 450 K HN 0.573 nan 8.250 nan 0.000 0.443 451 K N 0.188 120.457 120.400 -0.218 0.000 2.097 451 K HA -0.137 4.183 4.320 0.001 0.000 0.206 451 K C 2.216 178.756 176.600 -0.100 0.000 1.049 451 K CA 1.455 57.659 56.287 -0.138 0.000 0.933 451 K CB -0.226 32.224 32.500 -0.084 0.000 0.717 451 K HN 0.316 nan 8.250 nan 0.000 0.442 452 G N 0.491 109.237 108.800 -0.090 0.000 2.421 452 G HA2 -0.261 3.699 3.960 0.001 0.000 0.216 452 G HA3 -0.261 3.699 3.960 0.001 0.000 0.216 452 G C 1.542 176.380 174.900 -0.104 0.000 1.171 452 G CA 0.958 46.012 45.100 -0.076 0.000 0.775 452 G HN 0.410 nan 8.290 nan 0.000 0.543 453 A N 1.047 123.810 122.820 -0.094 0.000 1.883 453 A HA -0.090 4.230 4.320 0.001 0.000 0.217 453 A C 2.128 179.704 177.584 -0.012 0.000 1.186 453 A CA 2.167 54.172 52.037 -0.053 0.000 0.624 453 A CB -0.573 18.455 19.000 0.047 0.000 0.822 453 A HN 0.277 nan 8.150 nan 0.000 0.444 454 D N -0.623 119.777 120.400 0.001 0.000 2.092 454 D HA -0.133 4.507 4.640 0.001 0.000 0.193 454 D C 2.334 178.659 176.300 0.042 0.000 0.994 454 D CA 1.788 55.817 54.000 0.048 0.000 0.828 454 D CB -0.361 40.453 40.800 0.024 0.000 0.963 454 D HN 0.416 nan 8.370 nan 0.000 0.450 455 S N -0.407 115.299 115.700 0.011 0.000 2.368 455 S HA -0.111 4.359 4.470 0.001 0.000 0.224 455 S C 1.897 176.531 174.600 0.058 0.000 1.029 455 S CA 0.428 58.649 58.200 0.035 0.000 0.988 455 S CB -0.258 62.941 63.200 -0.001 0.000 0.838 455 S HN 0.119 nan 8.310 nan 0.000 0.462 456 L N 2.262 123.468 121.223 -0.028 0.000 2.046 456 L HA 0.033 4.374 4.340 0.001 0.000 0.208 456 L C 2.408 179.331 176.870 0.088 0.000 1.077 456 L CA 2.369 57.182 54.840 -0.044 0.000 0.747 456 L CB -0.931 40.949 42.059 -0.298 0.000 0.896 456 L HN 0.495 nan 8.230 nan 0.000 0.432 457 E N -0.933 119.295 120.200 0.046 0.000 2.077 457 E HA -0.246 4.104 4.350 0.001 0.000 0.193 457 E C 1.548 178.250 176.600 0.170 0.000 0.989 457 E CA 1.494 57.934 56.400 0.066 0.000 0.800 457 E CB -0.021 29.688 29.700 0.015 0.000 0.746 457 E HN 0.531 nan 8.360 nan 0.000 0.452 458 D N 0.092 120.616 120.400 0.206 0.000 2.117 458 D HA -0.149 4.491 4.640 0.001 0.000 0.198 458 D C 1.659 178.184 176.300 0.375 0.000 0.982 458 D CA 0.718 54.902 54.000 0.307 0.000 0.828 458 D CB -0.537 40.424 40.800 0.267 0.000 0.967 458 D HN 0.207 nan 8.370 nan 0.000 0.464 459 F N 1.613 121.661 119.950 0.163 0.000 2.065 459 F HA -0.213 4.314 4.527 0.000 0.000 0.298 459 F C 2.155 178.069 175.800 0.190 0.000 1.112 459 F CA 1.410 59.495 58.000 0.143 0.000 1.212 459 F CB -0.428 38.611 39.000 0.066 0.000 0.975 459 F HN -0.103 nan 8.300 nan 0.000 0.476 460 L N -1.324 119.997 121.223 0.164 0.000 2.093 460 L HA -0.237 4.103 4.340 0.001 0.000 0.208 460 L C 2.368 179.368 176.870 0.218 0.000 1.085 460 L CA 1.186 56.092 54.840 0.110 0.000 0.755 460 L CB -0.982 41.145 42.059 0.112 0.000 0.904 460 L HN 0.241 nan 8.230 nan 0.000 0.435 461 Y N 0.493 120.829 120.300 0.060 0.000 2.181 461 Y HA -0.275 4.275 4.550 0.001 0.000 0.288 461 Y C 2.618 178.486 175.900 -0.053 0.000 1.146 461 Y CA 1.607 59.712 58.100 0.007 0.000 1.164 461 Y CB -0.637 37.812 38.460 -0.019 0.000 0.982 461 Y HN 0.201 nan 8.280 nan 0.000 0.515 462 H N -0.191 118.842 119.070 -0.061 0.000 2.353 462 H HA -0.100 4.457 4.556 0.000 0.000 0.300 462 H C 1.737 176.964 175.328 -0.169 0.000 1.090 462 H CA 1.805 57.748 56.048 -0.175 0.000 1.327 462 H CB 0.125 29.808 29.762 -0.132 0.000 1.383 462 H HN 0.212 nan 8.280 nan 0.000 0.508 463 E N -0.373 119.794 120.200 -0.055 0.000 2.516 463 E HA 0.026 4.376 4.350 0.001 0.000 0.199 463 E C 1.234 177.794 176.600 -0.066 0.000 1.069 463 E CA 0.729 57.083 56.400 -0.076 0.000 0.876 463 E CB 0.284 29.894 29.700 -0.150 0.000 0.843 463 E HN 0.720 nan 8.360 nan 0.000 0.530 464 G N 0.416 109.170 108.800 -0.077 0.000 2.184 464 G HA2 -0.252 3.708 3.960 0.001 0.000 0.206 464 G HA3 -0.252 3.708 3.960 0.001 0.000 0.206 464 G C -0.143 174.640 174.900 -0.195 0.000 0.995 464 G CA -0.336 44.657 45.100 -0.178 0.000 0.651 464 G HN 0.226 nan 8.290 nan 0.000 0.511 465 Y N 1.299 121.622 120.300 0.039 0.000 2.304 465 Y HA 0.594 5.145 4.550 0.001 0.000 0.328 465 Y C 0.854 176.807 175.900 0.089 0.000 1.123 465 Y CA 0.026 58.159 58.100 0.056 0.000 1.218 465 Y CB 1.528 40.015 38.460 0.046 0.000 1.207 465 Y HN 0.401 nan 8.280 nan 0.000 0.495 466 A N 3.494 126.429 122.820 0.192 0.000 2.302 466 A HA 0.606 4.926 4.320 0.001 0.000 0.295 466 A C -0.390 177.251 177.584 0.095 0.000 1.235 466 A CA -0.388 51.715 52.037 0.108 0.000 0.876 466 A CB -0.882 18.156 19.000 0.063 0.000 1.133 466 A HN 0.923 nan 8.150 nan 0.000 0.533 467 C N 0.433 119.747 119.300 0.023 0.000 3.288 467 C HA 0.968 5.429 4.460 0.001 0.000 0.318 467 C C -0.249 174.694 174.990 -0.077 0.000 1.356 467 C CA -0.242 58.777 59.018 0.003 0.000 1.359 467 C CB 1.092 28.845 27.740 0.021 0.000 1.688 467 C HN 1.013 nan 8.230 nan 0.000 0.467 468 T N 0.121 114.623 114.554 -0.086 0.000 2.778 468 T HA 0.926 5.276 4.350 0.001 0.000 0.293 468 T C -0.854 173.759 174.700 -0.145 0.000 1.144 468 T CA 0.329 62.358 62.100 -0.119 0.000 1.010 468 T CB 1.720 70.532 68.868 -0.093 0.000 1.325 468 T HN 2.179 nan 8.240 nan 0.000 0.515 469 S N 1.000 116.613 115.700 -0.145 0.000 2.541 469 S HA 0.760 5.230 4.470 0.001 0.000 0.271 469 S C -1.058 173.437 174.600 -0.175 0.000 1.133 469 S CA -0.929 57.183 58.200 -0.146 0.000 0.876 469 S CB 1.024 64.182 63.200 -0.069 0.000 1.105 469 S HN 1.019 nan 8.310 nan 0.000 0.470 470 I N 0.220 120.690 120.570 -0.168 0.000 2.498 470 I HA 0.768 4.938 4.170 0.001 0.000 0.290 470 I C -0.518 175.546 176.117 -0.088 0.000 1.032 470 I CA -0.723 60.472 61.300 -0.176 0.000 1.073 470 I CB 1.883 39.800 38.000 -0.138 0.000 1.251 470 I HN 1.042 nan 8.210 nan 0.000 0.426 471 H N 2.321 121.365 119.070 -0.043 0.000 2.928 471 H HA 0.379 4.936 4.556 0.000 0.000 0.285 471 H C 0.425 175.744 175.328 -0.016 0.000 1.438 471 H CA -0.538 55.495 56.048 -0.026 0.000 1.176 471 H CB 1.393 31.139 29.762 -0.027 0.000 1.864 471 H HN 0.648 nan 8.280 nan 0.000 0.567 472 G N -0.218 108.732 108.800 0.251 0.000 2.475 472 G HA2 -0.250 3.710 3.960 0.001 0.000 0.220 472 G HA3 -0.250 3.710 3.960 0.001 0.000 0.220 472 G C 0.476 175.471 174.900 0.159 0.000 1.125 472 G CA 1.150 46.338 45.100 0.147 0.000 0.755 472 G HN 0.615 nan 8.290 nan 0.000 0.565 473 D N -0.216 120.399 120.400 0.358 0.000 2.328 473 D HA 0.092 4.732 4.640 0.001 0.000 0.221 473 D C 0.790 177.116 176.300 0.043 0.000 1.072 473 D CA -0.034 54.089 54.000 0.206 0.000 0.850 473 D CB 0.221 41.157 40.800 0.226 0.000 0.922 473 D HN 0.083 nan 8.370 nan 0.000 0.516 474 R N 1.217 121.628 120.500 -0.150 0.000 2.340 474 R HA 0.173 4.513 4.340 0.001 0.000 0.300 474 R C 0.733 176.979 176.300 -0.090 0.000 1.069 474 R CA -0.213 55.768 56.100 -0.199 0.000 0.984 474 R CB 0.935 31.041 30.300 -0.323 0.000 1.003 474 R HN 0.061 nan 8.270 nan 0.000 0.459 475 S N 1.435 117.097 115.700 -0.063 0.000 2.569 475 S HA -0.111 4.360 4.470 0.001 0.000 0.274 475 S C 1.207 175.782 174.600 -0.042 0.000 1.353 475 S CA -0.214 57.962 58.200 -0.039 0.000 1.023 475 S CB 0.929 64.111 63.200 -0.030 0.000 0.876 475 S HN 0.610 nan 8.310 nan 0.000 0.540 476 Q N 1.512 121.295 119.800 -0.028 0.000 2.119 476 Q HA -0.045 4.295 4.340 0.001 0.000 0.201 476 Q C 2.260 178.244 176.000 -0.026 0.000 0.972 476 Q CA 1.778 57.566 55.803 -0.025 0.000 0.847 476 Q CB -0.229 28.500 28.738 -0.017 0.000 0.903 476 Q HN 0.830 nan 8.270 nan 0.000 0.433 477 R N 0.038 120.522 120.500 -0.025 0.000 2.080 477 R HA -0.153 4.188 4.340 0.001 0.000 0.236 477 R C 1.811 178.094 176.300 -0.027 0.000 1.137 477 R CA 1.659 57.745 56.100 -0.024 0.000 0.943 477 R CB -0.338 29.950 30.300 -0.021 0.000 0.846 477 R HN 0.340 nan 8.270 nan 0.000 0.431 478 D N -0.186 120.191 120.400 -0.039 0.000 2.144 478 D HA -0.123 4.517 4.640 0.001 0.000 0.199 478 D C 1.980 178.244 176.300 -0.060 0.000 0.984 478 D CA 1.114 55.083 54.000 -0.052 0.000 0.834 478 D CB -0.097 40.658 40.800 -0.075 0.000 0.955 478 D HN 0.188 nan 8.370 nan 0.000 0.465 479 R N 0.505 120.968 120.500 -0.062 0.000 2.073 479 R HA -0.064 4.277 4.340 0.001 0.000 0.234 479 R C 2.183 178.468 176.300 -0.025 0.000 1.134 479 R CA 0.944 57.008 56.100 -0.059 0.000 0.952 479 R CB -0.150 30.118 30.300 -0.054 0.000 0.850 479 R HN 0.321 nan 8.270 nan 0.000 0.433 480 E N 0.233 120.426 120.200 -0.012 0.000 2.110 480 E HA -0.222 4.128 4.350 0.001 0.000 0.193 480 E C 1.883 178.509 176.600 0.043 0.000 0.988 480 E CA 1.095 57.501 56.400 0.009 0.000 0.804 480 E CB 0.082 29.776 29.700 -0.010 0.000 0.745 480 E HN 0.239 nan 8.360 nan 0.000 0.458 481 E N 0.925 121.145 120.200 0.033 0.000 2.072 481 E HA -0.145 4.206 4.350 0.001 0.000 0.191 481 E C 1.827 178.479 176.600 0.086 0.000 0.985 481 E CA 1.290 57.735 56.400 0.076 0.000 0.801 481 E CB -0.136 29.585 29.700 0.035 0.000 0.750 481 E HN 0.216 nan 8.360 nan 0.000 0.452 482 A N 0.471 123.305 122.820 0.023 0.000 1.858 482 A HA -0.155 4.166 4.320 0.001 0.000 0.216 482 A C 2.190 179.803 177.584 0.048 0.000 1.190 482 A CA 1.531 53.566 52.037 -0.004 0.000 0.617 482 A CB -1.007 17.951 19.000 -0.069 0.000 0.827 482 A HN 0.353 nan 8.150 nan 0.000 0.443 483 L N -0.729 120.527 121.223 0.055 0.000 2.021 483 L HA -0.255 4.085 4.340 0.001 0.000 0.215 483 L C 2.487 179.480 176.870 0.206 0.000 1.074 483 L CA 2.633 57.550 54.840 0.129 0.000 0.760 483 L CB -0.815 41.297 42.059 0.089 0.000 0.889 483 L HN 0.710 nan 8.230 nan 0.000 0.433 484 H N -1.128 117.978 119.070 0.061 0.000 2.357 484 H HA -0.124 4.432 4.556 0.001 0.000 0.301 484 H C 2.167 177.522 175.328 0.046 0.000 1.082 484 H CA 1.887 57.961 56.048 0.043 0.000 1.342 484 H CB 0.074 29.846 29.762 0.017 0.000 1.389 484 H HN 0.443 nan 8.280 nan 0.000 0.511 485 Q N -1.208 118.549 119.800 -0.071 0.000 2.167 485 Q HA -0.117 4.223 4.340 0.001 0.000 0.202 485 Q C 1.972 177.958 176.000 -0.023 0.000 0.970 485 Q CA 1.107 56.832 55.803 -0.130 0.000 0.855 485 Q CB -0.191 28.522 28.738 -0.041 0.000 0.911 485 Q HN 0.434 nan 8.270 nan 0.000 0.438 486 F N 1.746 121.634 119.950 -0.102 0.000 2.051 486 F HA -0.185 4.343 4.527 0.000 0.000 0.296 486 F C 2.222 177.978 175.800 -0.074 0.000 1.122 486 F CA 1.625 59.577 58.000 -0.079 0.000 1.201 486 F CB -0.103 38.857 39.000 -0.066 0.000 0.978 486 F HN -0.153 nan 8.300 nan 0.000 0.472 487 R N -0.085 120.344 120.500 -0.119 0.000 2.075 487 R HA -0.114 4.226 4.340 0.001 0.000 0.232 487 R C 2.493 178.675 176.300 -0.196 0.000 1.126 487 R CA 1.494 57.464 56.100 -0.217 0.000 0.963 487 R CB -0.752 29.524 30.300 -0.039 0.000 0.858 487 R HN 0.448 nan 8.270 nan 0.000 0.435 488 S N -0.425 115.165 115.700 -0.184 0.000 2.500 488 S HA -0.052 4.418 4.470 0.001 0.000 0.239 488 S C 1.546 176.050 174.600 -0.160 0.000 0.989 488 S CA 1.029 59.119 58.200 -0.183 0.000 0.951 488 S CB -0.079 62.940 63.200 -0.302 0.000 0.759 488 S HN 0.579 nan 8.310 nan 0.000 0.523 489 G N 1.042 109.733 108.800 -0.182 0.000 2.179 489 G HA2 -0.316 3.644 3.960 0.001 0.000 0.260 489 G HA3 -0.316 3.644 3.960 0.001 0.000 0.260 489 G C 0.800 175.645 174.900 -0.092 0.000 0.977 489 G CA 0.539 45.552 45.100 -0.146 0.000 0.641 489 G HN 0.575 nan 8.290 nan 0.000 0.533 490 K N 0.033 120.373 120.400 -0.100 0.000 2.097 490 K HA 0.118 4.438 4.320 0.001 0.000 0.206 490 K C 0.927 177.509 176.600 -0.029 0.000 1.049 490 K CA 1.349 57.595 56.287 -0.069 0.000 0.933 490 K CB 0.011 32.454 32.500 -0.095 0.000 0.717 490 K HN 0.282 nan 8.250 nan 0.000 0.442 491 S N 1.230 116.928 115.700 -0.004 0.000 2.406 491 S HA 0.177 4.647 4.470 0.001 0.000 0.224 491 S C -2.110 172.568 174.600 0.131 0.000 1.426 491 S CA -1.125 57.104 58.200 0.048 0.000 1.179 491 S CB 1.477 64.696 63.200 0.032 0.000 1.042 491 S HN 0.065 nan 8.310 nan 0.000 0.479 492 P HA 0.017 nan 4.420 nan 0.000 0.225 492 P C -0.025 177.428 177.300 0.255 0.000 1.148 492 P CA 0.701 63.870 63.100 0.115 0.000 0.779 492 P CB 0.122 31.867 31.700 0.076 0.000 0.780 493 I N 0.538 121.235 120.570 0.212 0.000 2.354 493 I HA 0.270 4.440 4.170 0.001 0.000 0.292 493 I C -0.146 175.970 176.117 -0.001 0.000 0.989 493 I CA -1.184 60.192 61.300 0.127 0.000 1.188 493 I CB 1.839 39.852 38.000 0.021 0.000 1.342 493 I HN -0.229 nan 8.210 nan 0.000 0.457 494 L N 8.283 129.345 121.223 -0.270 0.000 2.325 494 L HA 0.540 4.881 4.340 0.001 0.000 0.281 494 L C -0.784 175.811 176.870 -0.459 0.000 1.004 494 L CA -0.403 54.112 54.840 -0.543 0.000 0.823 494 L CB 1.656 42.943 42.059 -1.288 0.000 1.236 494 L HN 0.286 nan 8.230 nan 0.000 0.415 495 V N 5.126 124.848 119.914 -0.320 0.000 2.432 495 V HA 0.861 4.982 4.120 0.001 0.000 0.275 495 V C 0.333 176.264 176.094 -0.272 0.000 1.043 495 V CA 0.038 62.167 62.300 -0.285 0.000 0.925 495 V CB 0.886 32.593 31.823 -0.192 0.000 0.985 495 V HN 0.987 nan 8.190 nan 0.000 0.466 496 A N 3.501 126.139 122.820 -0.303 0.000 2.475 496 A HA 0.855 5.176 4.320 0.001 0.000 0.301 496 A C -0.038 177.557 177.584 0.019 0.000 1.059 496 A CA -0.391 51.530 52.037 -0.192 0.000 0.710 496 A CB 1.893 20.691 19.000 -0.337 0.000 1.288 496 A HN 0.849 nan 8.150 nan 0.000 0.408 497 T N -0.913 113.700 114.554 0.098 0.000 2.874 497 T HA 0.570 4.921 4.350 0.001 0.000 0.281 497 T C 1.411 176.250 174.700 0.230 0.000 0.994 497 T CA 0.152 62.350 62.100 0.164 0.000 1.015 497 T CB 1.309 70.239 68.868 0.103 0.000 1.028 497 T HN 1.604 nan 8.240 nan 0.000 0.523 498 A N 1.036 123.957 122.820 0.169 0.000 1.892 498 A HA 0.045 4.365 4.320 0.001 0.000 0.218 498 A C 1.508 179.142 177.584 0.084 0.000 1.188 498 A CA 1.518 53.609 52.037 0.090 0.000 0.631 498 A CB -1.027 17.961 19.000 -0.021 0.000 0.822 498 A HN 1.011 nan 8.150 nan 0.000 0.447 499 V N -0.098 119.852 119.914 0.060 0.000 2.405 499 V HA 0.502 4.623 4.120 0.001 0.000 0.264 499 V C 0.131 176.260 176.094 0.058 0.000 1.048 499 V CA 0.578 62.904 62.300 0.043 0.000 0.966 499 V CB -0.826 31.012 31.823 0.025 0.000 1.015 499 V HN 1.971 nan 8.190 nan 0.000 0.477 507 S N 2.507 118.263 115.700 0.093 0.000 2.672 507 S HA 0.604 5.074 4.470 0.001 0.000 0.271 507 S C -0.242 174.385 174.600 0.045 0.000 1.171 507 S CA -0.743 57.493 58.200 0.060 0.000 0.817 507 S CB 2.053 65.269 63.200 0.028 0.000 1.150 507 S HN 0.780 nan 8.310 nan 0.000 0.478 508 N N -0.911 117.806 118.700 0.029 0.000 2.747 508 N HA -0.162 4.578 4.740 0.001 0.000 0.249 508 N C 0.093 175.610 175.510 0.011 0.000 1.107 508 N CA 0.538 53.596 53.050 0.013 0.000 0.707 508 N CB -1.778 36.708 38.487 -0.003 0.000 1.054 508 N HN 1.100 nan 8.380 nan 0.000 0.555 509 V N -1.749 118.194 119.914 0.048 0.000 2.881 509 V HA 0.181 4.301 4.120 0.001 0.000 0.303 509 V C 1.500 177.632 176.094 0.062 0.000 1.070 509 V CA -0.135 62.201 62.300 0.060 0.000 1.074 509 V CB 1.856 33.781 31.823 0.169 0.000 1.012 509 V HN 0.212 nan 8.190 nan 0.000 0.482 510 K N 1.164 121.601 120.400 0.061 0.000 2.103 510 K HA 0.017 4.337 4.320 0.001 0.000 0.204 510 K C 0.699 177.378 176.600 0.133 0.000 1.052 510 K CA 1.295 57.622 56.287 0.068 0.000 0.945 510 K CB -0.067 32.464 32.500 0.051 0.000 0.722 510 K HN 0.975 nan 8.250 nan 0.000 0.443 511 H N -0.631 118.473 119.070 0.056 0.000 2.877 511 H HA 0.300 4.856 4.556 0.000 0.000 0.347 511 H C -1.824 173.544 175.328 0.067 0.000 1.042 511 H CA -1.075 55.011 56.048 0.064 0.000 1.276 511 H CB 1.669 31.471 29.762 0.067 0.000 1.681 511 H HN -0.164 nan 8.280 nan 0.000 0.521 512 V N 7.242 127.316 119.914 0.267 0.000 2.394 512 V HA 0.284 4.404 4.120 0.001 0.000 0.282 512 V C 0.048 176.148 176.094 0.009 0.000 1.031 512 V CA -0.422 61.942 62.300 0.107 0.000 0.881 512 V CB 1.287 33.208 31.823 0.164 0.000 0.982 512 V HN 0.563 nan 8.190 nan 0.000 0.451 513 I N 5.014 125.502 120.570 -0.135 0.000 2.355 513 I HA 0.387 4.557 4.170 0.001 0.000 0.288 513 I C -0.029 176.043 176.117 -0.075 0.000 0.999 513 I CA -0.477 60.699 61.300 -0.206 0.000 1.163 513 I CB 1.331 39.115 38.000 -0.360 0.000 1.316 513 I HN 0.490 nan 8.210 nan 0.000 0.454 514 N N 6.317 124.984 118.700 -0.056 0.000 2.663 514 N HA 0.062 4.802 4.740 0.001 0.000 0.250 514 N C 0.692 176.079 175.510 -0.206 0.000 1.129 514 N CA 0.018 53.072 53.050 0.007 0.000 0.995 514 N CB 0.552 39.100 38.487 0.102 0.000 1.324 514 N HN 0.599 nan 8.380 nan 0.000 0.512 515 F N 1.363 121.107 119.950 -0.343 0.000 2.171 515 F HA -0.067 4.460 4.527 0.000 0.000 0.300 515 F C 0.122 175.858 175.800 -0.106 0.000 1.090 515 F CA 1.026 58.794 58.000 -0.386 0.000 1.293 515 F CB 0.514 39.405 39.000 -0.182 0.000 1.013 515 F HN 0.180 nan 8.300 nan 0.000 0.486 516 D N 0.597 121.081 120.400 0.140 0.000 2.498 516 D HA 0.334 4.974 4.640 0.001 0.000 0.247 516 D C -0.664 175.647 176.300 0.019 0.000 1.070 516 D CA -0.330 53.694 54.000 0.041 0.000 0.842 516 D CB 2.288 43.141 40.800 0.089 0.000 1.361 516 D HN 0.005 nan 8.370 nan 0.000 0.484 517 L N 2.656 123.855 121.223 -0.040 0.000 2.399 517 L HA 0.375 4.715 4.340 0.001 0.000 0.266 517 L C -1.753 175.096 176.870 -0.035 0.000 1.114 517 L CA -1.355 53.477 54.840 -0.012 0.000 0.804 517 L CB 0.951 42.984 42.059 -0.043 0.000 1.146 517 L HN 0.174 nan 8.230 nan 0.000 0.451 518 P HA 0.115 nan 4.420 nan 0.000 0.277 518 P C -0.030 177.246 177.300 -0.039 0.000 1.271 518 P CA -0.505 62.577 63.100 -0.030 0.000 0.795 518 P CB 0.969 32.655 31.700 -0.023 0.000 1.101 519 S N -2.352 113.323 115.700 -0.042 0.000 2.501 519 S HA 0.036 4.506 4.470 0.001 0.000 0.220 519 S C 0.511 175.097 174.600 -0.023 0.000 0.997 519 S CA 0.175 58.349 58.200 -0.044 0.000 0.919 519 S CB -0.366 62.809 63.200 -0.043 0.000 0.778 519 S HN 0.445 nan 8.310 nan 0.000 0.523 520 D N 0.583 120.978 120.400 -0.009 0.000 2.308 520 D HA 0.370 5.010 4.640 0.001 0.000 0.242 520 D C 0.599 176.921 176.300 0.037 0.000 1.059 520 D CA -0.733 53.271 54.000 0.005 0.000 0.830 520 D CB 1.525 42.324 40.800 -0.002 0.000 1.161 520 D HN 0.029 nan 8.370 nan 0.000 0.494 521 I N 3.579 124.173 120.570 0.040 0.000 2.361 521 I HA -0.158 4.012 4.170 0.001 0.000 0.251 521 I C 1.748 177.943 176.117 0.130 0.000 1.133 521 I CA 1.513 62.860 61.300 0.079 0.000 1.413 521 I CB 0.004 38.026 38.000 0.038 0.000 1.073 521 I HN 0.515 nan 8.210 nan 0.000 0.424 522 E N -0.156 120.090 120.200 0.077 0.000 2.110 522 E HA -0.292 4.058 4.350 0.001 0.000 0.193 522 E C 2.040 178.682 176.600 0.071 0.000 0.988 522 E CA 1.364 57.806 56.400 0.070 0.000 0.804 522 E CB -0.145 29.576 29.700 0.035 0.000 0.745 522 E HN 0.623 nan 8.360 nan 0.000 0.458 523 E N 0.193 120.418 120.200 0.041 0.000 2.047 523 E HA -0.235 4.116 4.350 0.001 0.000 0.191 523 E C 1.952 178.558 176.600 0.010 0.000 0.987 523 E CA 0.860 57.259 56.400 -0.002 0.000 0.799 523 E CB -0.183 29.490 29.700 -0.045 0.000 0.752 523 E HN 0.288 nan 8.360 nan 0.000 0.449 524 Y N 0.891 121.157 120.300 -0.057 0.000 2.114 524 Y HA -0.285 4.265 4.550 0.000 0.000 0.282 524 Y C 2.071 177.957 175.900 -0.024 0.000 1.165 524 Y CA 1.897 59.966 58.100 -0.050 0.000 1.148 524 Y CB -0.464 37.991 38.460 -0.008 0.000 0.972 524 Y HN -0.070 nan 8.280 nan 0.000 0.504 525 V N 0.390 120.363 119.914 0.098 0.000 2.287 525 V HA -0.377 3.743 4.120 0.001 0.000 0.248 525 V C 2.516 178.559 176.094 -0.084 0.000 1.053 525 V CA 2.459 64.757 62.300 -0.004 0.000 1.027 525 V CB -0.991 30.889 31.823 0.096 0.000 0.646 525 V HN 0.593 nan 8.190 nan 0.000 0.447 526 H N 0.322 119.330 119.070 -0.104 0.000 2.387 526 H HA -0.113 4.443 4.556 0.000 0.000 0.299 526 H C 2.611 177.853 175.328 -0.144 0.000 1.090 526 H CA 1.931 57.919 56.048 -0.100 0.000 1.332 526 H CB 0.186 29.897 29.762 -0.085 0.000 1.386 526 H HN 0.367 nan 8.280 nan 0.000 0.516 527 R N 0.210 120.596 120.500 -0.191 0.000 2.062 527 R HA -0.092 4.248 4.340 0.001 0.000 0.231 527 R C 2.745 178.953 176.300 -0.153 0.000 1.136 527 R CA 1.720 57.638 56.100 -0.305 0.000 0.948 527 R CB -0.282 29.622 30.300 -0.660 0.000 0.845 527 R HN 0.444 nan 8.270 nan 0.000 0.430 528 I N -2.240 118.148 120.570 -0.303 0.000 2.546 528 I HA 0.058 4.228 4.170 0.001 0.000 0.255 528 I C 1.973 178.017 176.117 -0.121 0.000 1.163 528 I CA 1.546 62.713 61.300 -0.222 0.000 1.457 528 I CB -0.609 37.158 38.000 -0.389 0.000 1.092 528 I HN 0.029 nan 8.210 nan 0.000 0.434 529 G N 1.317 110.026 108.800 -0.152 0.000 2.564 529 G HA2 -0.159 3.802 3.960 0.001 0.000 0.216 529 G HA3 -0.159 3.802 3.960 0.001 0.000 0.216 529 G C 1.704 176.549 174.900 -0.091 0.000 1.124 529 G CA 0.206 45.231 45.100 -0.125 0.000 0.764 529 G HN 0.452 nan 8.290 nan 0.000 0.550 530 R N -0.635 119.834 120.500 -0.051 0.000 2.276 530 R HA 0.065 4.405 4.340 0.001 0.000 0.196 530 R C 0.795 177.124 176.300 0.048 0.000 0.961 530 R CA 0.337 56.447 56.100 0.016 0.000 1.024 530 R CB 0.101 30.462 30.300 0.101 0.000 0.940 530 R HN 0.236 nan 8.270 nan 0.000 0.480 531 T N -0.065 114.514 114.554 0.043 0.000 2.837 531 T HA 0.520 4.871 4.350 0.001 0.000 0.285 531 T C -0.042 174.675 174.700 0.028 0.000 0.984 531 T CA 0.289 62.422 62.100 0.054 0.000 1.049 531 T CB 1.368 70.285 68.868 0.082 0.000 0.947 531 T HN 0.491 nan 8.240 nan 0.000 0.472 532 G N 3.069 111.884 108.800 0.025 0.000 2.650 532 G HA2 0.019 3.980 3.960 0.001 0.000 0.686 532 G HA3 0.019 3.980 3.960 0.001 0.000 0.686 532 G C -0.966 173.938 174.900 0.006 0.000 1.205 532 G CA -0.638 44.471 45.100 0.014 0.000 0.781 532 G HN 0.882 nan 8.290 nan 0.000 0.648 533 R N 0.235 120.737 120.500 0.003 0.000 2.803 533 R HA 0.686 5.027 4.340 0.001 0.000 0.276 533 R C 0.559 176.859 176.300 0.000 0.000 0.978 533 R CA -0.773 55.327 56.100 -0.000 0.000 0.939 533 R CB 1.698 31.996 30.300 -0.003 0.000 1.179 533 R HN 0.800 nan 8.270 nan 0.000 0.472 534 V N 3.154 123.067 119.914 -0.000 0.000 2.625 534 V HA 0.089 4.209 4.120 0.001 0.000 0.305 534 V C 1.431 177.525 176.094 0.000 0.000 1.055 534 V CA 1.738 64.038 62.300 0.000 0.000 1.209 534 V CB 0.440 32.264 31.823 0.001 0.000 0.877 534 V HN 1.174 nan 8.190 nan 0.000 0.489 535 G N 3.484 112.285 108.800 0.001 0.000 2.232 535 G HA2 -0.218 3.742 3.960 0.001 0.000 0.226 535 G HA3 -0.218 3.742 3.960 0.001 0.000 0.226 535 G C 0.013 174.914 174.900 0.000 0.000 0.996 535 G CA 0.238 45.338 45.100 0.001 0.000 0.626 535 G HN 1.124 nan 8.290 nan 0.000 0.509 536 N N -0.657 118.043 118.700 0.001 0.000 2.890 536 N HA 0.781 5.521 4.740 0.001 0.000 0.317 536 N C -0.864 174.648 175.510 0.003 0.000 1.355 536 N CA -1.067 51.983 53.050 0.001 0.000 0.803 536 N CB 1.126 39.613 38.487 -0.001 0.000 1.465 536 N HN 0.618 nan 8.380 nan 0.000 0.591 537 L N -0.170 121.054 121.223 0.002 0.000 2.313 537 L HA 0.795 5.135 4.340 0.001 0.000 0.283 537 L C 0.401 177.274 176.870 0.005 0.000 1.013 537 L CA -0.325 54.518 54.840 0.004 0.000 0.816 537 L CB 1.061 43.122 42.059 0.004 0.000 1.236 537 L HN 0.835 nan 8.230 nan 0.000 0.419 538 G N 3.799 112.605 108.800 0.011 0.000 2.547 538 G HA2 0.516 4.477 3.960 0.001 0.000 0.291 538 G HA3 0.516 4.477 3.960 0.001 0.000 0.291 538 G C -1.559 173.351 174.900 0.018 0.000 1.211 538 G CA -0.478 44.633 45.100 0.018 0.000 0.950 538 G HN 0.661 nan 8.290 nan 0.000 0.504 539 L N -0.096 121.146 121.223 0.031 0.000 2.476 539 L HA 0.750 5.090 4.340 0.001 0.000 0.269 539 L C -0.358 176.599 176.870 0.146 0.000 0.965 539 L CA -0.675 54.177 54.840 0.019 0.000 0.845 539 L CB 1.747 43.711 42.059 -0.159 0.000 1.259 539 L HN 0.784 nan 8.230 nan 0.000 0.403 540 A N 3.146 126.065 122.820 0.164 0.000 2.332 540 A HA 0.799 5.119 4.320 0.001 0.000 0.300 540 A C -0.615 177.126 177.584 0.262 0.000 1.153 540 A CA -0.394 51.769 52.037 0.210 0.000 0.764 540 A CB 0.911 19.968 19.000 0.096 0.000 1.174 540 A HN 0.630 nan 8.150 nan 0.000 0.467 541 T N 1.912 116.663 114.554 0.328 0.000 2.824 541 T HA 0.633 4.983 4.350 0.001 0.000 0.280 541 T C -0.026 174.802 174.700 0.213 0.000 0.995 541 T CA -0.264 62.038 62.100 0.338 0.000 1.009 541 T CB 1.271 70.437 68.868 0.497 0.000 0.955 541 T HN 0.508 nan 8.240 nan 0.000 0.452 542 S N 2.188 118.060 115.700 0.287 0.000 2.557 542 S HA 0.642 5.112 4.470 0.001 0.000 0.291 542 S C -1.066 173.747 174.600 0.356 0.000 1.116 542 S CA -0.763 57.576 58.200 0.232 0.000 0.992 542 S CB 0.604 64.013 63.200 0.349 0.000 1.028 542 S HN 0.450 nan 8.310 nan 0.000 0.484 543 F N 2.610 122.570 119.950 0.018 0.000 2.404 543 F HA 0.583 5.111 4.527 0.001 0.000 0.345 543 F C -0.168 175.538 175.800 -0.158 0.000 1.110 543 F CA -1.774 56.117 58.000 -0.182 0.000 1.130 543 F CB 0.326 39.082 39.000 -0.406 0.000 1.129 543 F HN 0.510 nan 8.300 nan 0.000 0.500 544 F N 4.273 124.067 119.950 -0.260 0.000 2.556 544 F HA 0.554 5.082 4.527 0.000 0.000 0.314 544 F C -0.744 174.413 175.800 -1.071 0.000 1.106 544 F CA -0.535 57.214 58.000 -0.419 0.000 0.911 544 F CB 1.465 40.419 39.000 -0.076 0.000 1.190 544 F HN 0.650 nan 8.300 nan 0.000 0.448 545 N N 1.552 119.594 118.700 -1.097 0.000 3.439 545 N HA 0.190 4.930 4.740 0.001 0.000 0.313 545 N C -0.291 174.700 175.510 -0.864 0.000 1.598 545 N CA -0.711 51.407 53.050 -1.552 0.000 0.830 545 N CB 0.387 38.196 38.487 -1.131 0.000 1.849 545 N HN 0.429 nan 8.380 nan 0.000 0.598 546 E N -0.064 119.890 120.200 -0.410 0.000 2.267 546 E HA -0.118 4.232 4.350 0.001 0.000 0.197 546 E C 1.003 177.499 176.600 -0.175 0.000 0.998 546 E CA 0.715 57.074 56.400 -0.068 0.000 0.830 546 E CB -0.176 29.574 29.700 0.083 0.000 0.751 546 E HN 0.447 nan 8.360 nan 0.000 0.491 547 R N 0.597 120.930 120.500 -0.279 0.000 2.249 547 R HA -0.097 4.243 4.340 0.001 0.000 0.230 547 R C 0.783 176.888 176.300 -0.325 0.000 1.121 547 R CA 1.042 56.986 56.100 -0.259 0.000 0.997 547 R CB -0.240 29.903 30.300 -0.261 0.000 0.867 547 R HN 0.225 nan 8.270 nan 0.000 0.465 548 N N -0.239 118.137 118.700 -0.541 0.000 2.204 548 N HA 0.134 4.874 4.740 0.001 0.000 0.219 548 N C 0.926 176.194 175.510 -0.403 0.000 1.151 548 N CA -0.257 52.387 53.050 -0.676 0.000 0.867 548 N CB 0.505 38.190 38.487 -1.338 0.000 1.043 548 N HN -0.015 nan 8.380 nan 0.000 0.516 549 I N 2.125 122.610 120.570 -0.141 0.000 2.236 549 I HA -0.325 3.846 4.170 0.001 0.000 0.249 549 I C 1.812 177.951 176.117 0.037 0.000 1.102 549 I CA 1.451 62.791 61.300 0.067 0.000 1.365 549 I CB -0.849 37.178 38.000 0.044 0.000 1.051 549 I HN 0.426 nan 8.210 nan 0.000 0.420 550 N N 1.450 120.133 118.700 -0.028 0.000 2.364 550 N HA -0.213 4.527 4.740 0.001 0.000 0.183 550 N C 1.591 177.101 175.510 -0.000 0.000 1.022 550 N CA 1.258 54.297 53.050 -0.018 0.000 0.883 550 N CB -0.838 37.626 38.487 -0.038 0.000 0.965 550 N HN 0.487 nan 8.380 nan 0.000 0.438 551 I N -0.417 120.162 120.570 0.015 0.000 3.956 551 I HA 0.064 4.234 4.170 0.001 0.000 0.333 551 I C 0.715 176.897 176.117 0.108 0.000 1.302 551 I CA 0.073 61.396 61.300 0.038 0.000 1.122 551 I CB -0.037 37.965 38.000 0.002 0.000 1.013 551 I HN 0.008 nan 8.210 nan 0.000 0.405 552 T N 1.397 116.056 114.554 0.175 0.000 2.652 552 T HA -0.210 4.140 4.350 0.001 0.000 0.267 552 T C 1.852 176.570 174.700 0.030 0.000 1.039 552 T CA 1.563 63.772 62.100 0.181 0.000 1.153 552 T CB -0.062 68.904 68.868 0.164 0.000 0.863 552 T HN 0.366 nan 8.240 nan 0.000 0.428 553 K N 0.885 121.288 120.400 0.005 0.000 2.026 553 K HA -0.096 4.224 4.320 0.001 0.000 0.208 553 K C 2.079 178.665 176.600 -0.022 0.000 1.048 553 K CA 1.388 57.664 56.287 -0.018 0.000 0.929 553 K CB -0.256 32.238 32.500 -0.011 0.000 0.713 553 K HN 0.299 nan 8.250 nan 0.000 0.439 554 D N 1.128 121.519 120.400 -0.015 0.000 2.183 554 D HA -0.106 4.534 4.640 0.001 0.000 0.203 554 D C 1.921 178.190 176.300 -0.053 0.000 0.969 554 D CA 0.583 54.570 54.000 -0.021 0.000 0.842 554 D CB -0.123 40.671 40.800 -0.011 0.000 0.957 554 D HN -0.004 nan 8.370 nan 0.000 0.484 555 L N 0.859 122.034 121.223 -0.080 0.000 1.994 555 L HA -0.109 4.231 4.340 0.001 0.000 0.208 555 L C 2.197 178.987 176.870 -0.134 0.000 1.071 555 L CA 1.245 55.987 54.840 -0.163 0.000 0.745 555 L CB -0.891 41.075 42.059 -0.155 0.000 0.892 555 L HN -0.012 nan 8.230 nan 0.000 0.431 556 L N -0.149 121.003 121.223 -0.118 0.000 1.997 556 L HA -0.286 4.054 4.340 0.001 0.000 0.216 556 L C 2.095 178.916 176.870 -0.081 0.000 1.074 556 L CA 2.276 57.042 54.840 -0.124 0.000 0.763 556 L CB -1.141 40.845 42.059 -0.121 0.000 0.890 556 L HN 0.357 nan 8.230 nan 0.000 0.434 557 D N -0.569 119.798 120.400 -0.054 0.000 2.149 557 D HA -0.221 4.419 4.640 0.001 0.000 0.198 557 D C 2.285 178.572 176.300 -0.021 0.000 0.990 557 D CA 1.664 55.645 54.000 -0.031 0.000 0.839 557 D CB -0.280 40.510 40.800 -0.017 0.000 0.948 557 D HN 0.480 nan 8.370 nan 0.000 0.460 558 L N 0.233 121.443 121.223 -0.021 0.000 2.027 558 L HA -0.124 4.216 4.340 0.001 0.000 0.206 558 L C 2.296 179.173 176.870 0.012 0.000 1.074 558 L CA 0.892 55.737 54.840 0.009 0.000 0.745 558 L CB -0.131 41.946 42.059 0.030 0.000 0.898 558 L HN 0.005 nan 8.230 nan 0.000 0.433 559 L N -1.110 120.103 121.223 -0.018 0.000 2.042 559 L HA -0.231 4.110 4.340 0.001 0.000 0.210 559 L C 2.465 179.322 176.870 -0.021 0.000 1.076 559 L CA 1.022 55.852 54.840 -0.017 0.000 0.749 559 L CB -0.579 41.442 42.059 -0.064 0.000 0.893 559 L HN 0.142 nan 8.230 nan 0.000 0.432 560 V N -0.606 119.288 119.914 -0.034 0.000 2.358 560 V HA -0.201 3.920 4.120 0.001 0.000 0.246 560 V C 2.493 178.579 176.094 -0.013 0.000 1.047 560 V CA 1.496 63.778 62.300 -0.030 0.000 1.035 560 V CB -0.389 31.412 31.823 -0.037 0.000 0.658 560 V HN 0.408 nan 8.190 nan 0.000 0.452 561 E N 0.426 120.623 120.200 -0.005 0.000 2.150 561 E HA -0.067 4.283 4.350 0.001 0.000 0.193 561 E C 2.068 178.674 176.600 0.010 0.000 0.985 561 E CA 1.304 57.706 56.400 0.004 0.000 0.814 561 E CB -0.313 29.393 29.700 0.009 0.000 0.752 561 E HN 0.558 nan 8.360 nan 0.000 0.466 562 A N 0.799 123.629 122.820 0.016 0.000 2.278 562 A HA 0.005 4.325 4.320 0.001 0.000 0.212 562 A C 0.449 178.043 177.584 0.016 0.000 1.213 562 A CA -0.010 52.041 52.037 0.023 0.000 0.840 562 A CB -0.359 18.666 19.000 0.042 0.000 0.866 562 A HN 0.167 nan 8.150 nan 0.000 0.489 563 K N -0.337 120.067 120.400 0.006 0.000 3.077 563 K HA -0.166 4.154 4.320 0.001 0.000 0.264 563 K C -0.455 176.147 176.600 0.003 0.000 1.008 563 K CA 0.761 57.049 56.287 0.001 0.000 0.740 563 K CB -1.081 31.420 32.500 0.003 0.000 1.273 563 K HN 0.594 nan 8.250 nan 0.000 0.477 564 Q N 0.722 120.524 119.800 0.003 0.000 2.180 564 Q HA 0.221 4.561 4.340 0.001 0.000 0.241 564 Q C 0.070 176.062 176.000 -0.013 0.000 0.970 564 Q CA -0.424 55.384 55.803 0.008 0.000 0.919 564 Q CB 0.959 29.712 28.738 0.026 0.000 1.222 564 Q HN 0.272 nan 8.270 nan 0.000 0.482 565 E N 0.117 120.312 120.200 -0.008 0.000 2.384 565 E HA 0.180 4.531 4.350 0.001 0.000 0.266 565 E C -1.102 175.452 176.600 -0.077 0.000 1.012 565 E CA -0.119 56.263 56.400 -0.030 0.000 0.901 565 E CB 0.653 30.349 29.700 -0.007 0.000 0.967 565 E HN 0.170 nan 8.360 nan 0.000 0.435 566 V N 7.090 126.935 119.914 -0.116 0.000 2.350 566 V HA 0.284 4.404 4.120 0.001 0.000 0.285 566 V C -2.119 173.802 176.094 -0.289 0.000 1.014 566 V CA -1.800 60.377 62.300 -0.204 0.000 0.831 566 V CB 1.197 32.916 31.823 -0.173 0.000 1.000 566 V HN 0.788 nan 8.190 nan 0.000 0.433 567 P HA 0.079 nan 4.420 nan 0.000 0.265 567 P C 1.061 177.982 177.300 -0.633 0.000 1.193 567 P CA 0.274 62.962 63.100 -0.687 0.000 0.765 567 P CB 0.819 31.590 31.700 -1.547 0.000 0.823 568 S N 3.147 118.628 115.700 -0.365 0.000 2.370 568 S HA -0.135 4.335 4.470 0.001 0.000 0.226 568 S C 1.522 176.012 174.600 -0.184 0.000 1.033 568 S CA 1.236 59.314 58.200 -0.204 0.000 1.011 568 S CB -0.656 62.498 63.200 -0.077 0.000 0.852 568 S HN 0.686 nan 8.310 nan 0.000 0.457 569 W N 0.656 121.892 121.300 -0.107 0.000 2.374 569 W HA -0.036 4.624 4.660 0.001 0.000 0.288 569 W C 1.719 178.155 176.519 -0.138 0.000 1.218 569 W CA 0.353 57.608 57.345 -0.151 0.000 1.245 569 W CB -1.098 28.221 29.460 -0.236 0.000 1.126 569 W HN 0.334 nan 8.180 nan 0.000 0.545 570 L N 2.006 122.834 121.223 -0.659 0.000 2.017 570 L HA -0.167 4.173 4.340 0.001 0.000 0.208 570 L C 2.597 179.311 176.870 -0.260 0.000 1.073 570 L CA 2.312 56.799 54.840 -0.588 0.000 0.745 570 L CB -0.922 40.528 42.059 -1.016 0.000 0.894 570 L HN -0.043 nan 8.230 nan 0.000 0.432 571 E N -0.816 119.239 120.200 -0.241 0.000 2.110 571 E HA -0.241 4.110 4.350 0.001 0.000 0.193 571 E C 1.953 178.530 176.600 -0.039 0.000 0.988 571 E CA 1.120 57.446 56.400 -0.124 0.000 0.804 571 E CB -0.482 29.153 29.700 -0.108 0.000 0.745 571 E HN 0.600 nan 8.360 nan 0.000 0.458 572 N N 1.199 119.891 118.700 -0.013 0.000 2.058 572 N HA -0.190 4.550 4.740 0.001 0.000 0.191 572 N C 1.907 177.473 175.510 0.094 0.000 1.037 572 N CA 1.417 54.507 53.050 0.067 0.000 0.848 572 N CB -0.024 38.503 38.487 0.067 0.000 1.021 572 N HN 0.174 nan 8.380 nan 0.000 0.422 573 M N 0.497 120.116 119.600 0.031 0.000 2.175 573 M HA -0.044 4.436 4.480 0.001 0.000 0.264 573 M C 2.478 178.585 176.300 -0.322 0.000 1.063 573 M CA 1.338 56.596 55.300 -0.069 0.000 1.119 573 M CB -0.329 32.335 32.600 0.107 0.000 1.377 573 M HN 0.217 nan 8.290 nan 0.000 0.415 574 A N -0.715 122.006 122.820 -0.164 0.000 1.933 574 A HA -0.057 4.264 4.320 0.001 0.000 0.218 574 A C 0.295 177.817 177.584 -0.103 0.000 1.175 574 A CA 1.257 53.197 52.037 -0.160 0.000 0.628 574 A CB -0.111 18.845 19.000 -0.074 0.000 0.814 574 A HN 0.533 nan 8.150 nan 0.000 0.444 575 Y N 0.000 120.307 120.300 0.012 0.000 2.660 575 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 575 Y CA 0.000 58.105 58.100 0.009 0.000 1.940 575 Y CB 0.000 38.469 38.460 0.015 0.000 1.050 575 Y HN 0.000 nan 8.280 nan 0.000 0.758