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 3oir_1_B DATA FIRST_RESID 435 DATA SEQUENCE GLEGXDDPDA TSKKVVPLGV EIYEINGPFF FGVADRLKGV LDVIEETPKV DATA SEQUENCE FILRXRRVPV IDATGXHALW EFQESCEKRG TILLLSGVSD RLYGALNRFG DATA SEQUENCE FIEALGEERV FDHIDKALAY AKLLVETA 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 435 G HA2 0.000 nan 3.960 nan 0.000 0.244 435 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 435 G C 0.000 174.896 174.900 -0.007 0.000 0.946 435 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 436 L N 2.246 123.465 121.223 -0.008 0.000 3.141 436 L HA 0.293 4.633 4.340 -0.000 0.000 0.263 436 L C 1.783 178.648 176.870 -0.009 0.000 1.312 436 L CA -0.074 54.761 54.840 -0.008 0.000 1.012 436 L CB 0.607 42.660 42.059 -0.009 0.000 1.408 436 L HN 0.427 nan 8.230 nan 0.000 0.559 437 E N -0.425 119.771 120.200 -0.008 0.000 2.152 437 E HA -0.013 4.336 4.350 -0.000 0.000 0.192 437 E C 1.328 177.924 176.600 -0.007 0.000 0.983 437 E CA 0.545 56.941 56.400 -0.008 0.000 0.818 437 E CB 0.020 29.716 29.700 -0.007 0.000 0.758 437 E HN 0.375 nan 8.360 nan 0.000 0.467 441 D N 2.450 122.839 120.400 -0.017 0.000 2.342 441 D HA 0.145 4.784 4.640 -0.000 0.000 0.260 441 D C -1.278 175.014 176.300 -0.012 0.000 1.278 441 D CA -1.667 52.323 54.000 -0.018 0.000 0.910 441 D CB 1.142 41.925 40.800 -0.029 0.000 1.079 441 D HN 0.000 nan 8.370 nan 0.000 0.496 442 P HA -0.041 nan 4.420 nan 0.000 0.230 442 P C -0.016 177.292 177.300 0.013 0.000 1.158 442 P CA 0.665 63.770 63.100 0.008 0.000 0.769 442 P CB 0.499 32.211 31.700 0.020 0.000 0.807 443 D N -0.741 119.658 120.400 -0.001 0.000 2.462 443 D HA 0.223 4.863 4.640 -0.000 0.000 0.221 443 D C 0.630 176.900 176.300 -0.049 0.000 1.173 443 D CA -0.218 53.771 54.000 -0.019 0.000 0.831 443 D CB 0.378 41.145 40.800 -0.055 0.000 1.001 443 D HN 0.063 nan 8.370 nan 0.000 0.499 444 A N 0.300 123.095 122.820 -0.041 0.000 2.520 444 A HA 0.118 4.438 4.320 -0.000 0.000 0.235 444 A C 1.653 179.207 177.584 -0.051 0.000 1.065 444 A CA 0.238 52.245 52.037 -0.051 0.000 0.764 444 A CB 0.402 19.376 19.000 -0.045 0.000 1.002 444 A HN 0.077 nan 8.150 nan 0.000 0.502 445 T N 1.592 116.109 114.554 -0.062 0.000 2.803 445 T HA -0.185 4.165 4.350 -0.000 0.000 0.269 445 T C 2.205 176.875 174.700 -0.049 0.000 1.052 445 T CA 2.075 64.138 62.100 -0.061 0.000 1.136 445 T CB -0.389 68.433 68.868 -0.077 0.000 0.864 445 T HN 1.092 nan 8.240 nan 0.000 0.467 446 S N 1.402 117.074 115.700 -0.048 0.000 2.440 446 S HA -0.085 4.385 4.470 -0.000 0.000 0.238 446 S C 1.730 176.313 174.600 -0.030 0.000 1.010 446 S CA 0.686 58.862 58.200 -0.039 0.000 0.972 446 S CB -0.254 62.922 63.200 -0.039 0.000 0.774 446 S HN 0.321 nan 8.310 nan 0.000 0.501 447 K N 0.913 121.298 120.400 -0.026 0.000 2.444 447 K HA 0.250 4.570 4.320 -0.000 0.000 0.193 447 K C 0.120 176.712 176.600 -0.013 0.000 1.024 447 K CA 0.338 56.615 56.287 -0.017 0.000 1.077 447 K CB 0.099 32.593 32.500 -0.010 0.000 0.833 447 K HN 0.402 nan 8.250 nan 0.000 0.517 448 K N 0.904 121.293 120.400 -0.019 0.000 2.166 448 K HA 0.331 4.651 4.320 -0.000 0.000 0.245 448 K C -0.165 176.423 176.600 -0.021 0.000 0.967 448 K CA -0.905 55.372 56.287 -0.017 0.000 0.863 448 K CB 1.992 34.480 32.500 -0.020 0.000 1.107 448 K HN -0.332 nan 8.250 nan 0.000 0.436 449 V N 2.246 122.149 119.914 -0.019 0.000 2.334 449 V HA 0.146 4.266 4.120 -0.000 0.000 0.267 449 V C -0.222 175.856 176.094 -0.026 0.000 1.040 449 V CA -0.797 61.490 62.300 -0.021 0.000 0.866 449 V CB 1.097 32.910 31.823 -0.017 0.000 1.019 449 V HN 0.348 nan 8.190 nan 0.000 0.468 450 V N 7.949 127.845 119.914 -0.031 0.000 2.350 450 V HA 0.347 4.467 4.120 -0.000 0.000 0.276 450 V C -1.930 174.145 176.094 -0.032 0.000 1.028 450 V CA -1.655 60.623 62.300 -0.037 0.000 0.860 450 V CB 1.291 33.086 31.823 -0.047 0.000 0.990 450 V HN 0.737 nan 8.190 nan 0.000 0.453 451 P HA 0.179 nan 4.420 nan 0.000 0.269 451 P C -0.431 176.856 177.300 -0.022 0.000 1.215 451 P CA -0.509 62.577 63.100 -0.024 0.000 0.780 451 P CB 0.359 32.045 31.700 -0.023 0.000 0.898 452 L N 1.778 122.991 121.223 -0.017 0.000 2.485 452 L HA 0.189 4.529 4.340 -0.000 0.000 0.275 452 L C 1.800 178.665 176.870 -0.008 0.000 1.207 452 L CA 1.532 56.365 54.840 -0.012 0.000 0.855 452 L CB -0.986 41.068 42.059 -0.009 0.000 1.114 452 L HN 0.904 nan 8.230 nan 0.000 0.485 453 G N 2.720 111.518 108.800 -0.003 0.000 2.176 453 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.232 453 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.232 453 G C -0.073 174.832 174.900 0.009 0.000 0.986 453 G CA -0.028 45.076 45.100 0.008 0.000 0.643 453 G HN 0.435 nan 8.290 nan 0.000 0.522 454 V N 1.678 121.585 119.914 -0.012 0.000 2.409 454 V HA 0.597 4.717 4.120 -0.000 0.000 0.291 454 V C -0.237 175.809 176.094 -0.080 0.000 1.020 454 V CA -1.094 61.189 62.300 -0.029 0.000 0.848 454 V CB 1.788 33.591 31.823 -0.033 0.000 0.990 454 V HN 0.254 nan 8.190 nan 0.000 0.430 455 E N 4.538 124.649 120.200 -0.148 0.000 2.231 455 E HA 0.561 4.911 4.350 -0.000 0.000 0.277 455 E C -0.978 175.298 176.600 -0.540 0.000 0.999 455 E CA -0.555 55.650 56.400 -0.325 0.000 0.827 455 E CB 2.512 31.981 29.700 -0.386 0.000 1.101 455 E HN 0.364 nan 8.360 nan 0.000 0.393 456 I N 2.441 122.749 120.570 -0.437 0.000 2.498 456 I HA 0.307 4.477 4.170 -0.000 0.000 0.290 456 I C -0.786 175.170 176.117 -0.268 0.000 1.032 456 I CA -0.814 60.279 61.300 -0.346 0.000 1.073 456 I CB 1.180 39.072 38.000 -0.179 0.000 1.251 456 I HN 0.506 nan 8.210 nan 0.000 0.426 457 Y N 4.391 124.518 120.300 -0.289 0.000 2.338 457 Y HA 0.429 4.979 4.550 -0.000 0.000 0.333 457 Y C -0.278 175.574 175.900 -0.080 0.000 0.968 457 Y CA -0.557 57.483 58.100 -0.102 0.000 1.123 457 Y CB 1.720 40.254 38.460 0.124 0.000 1.165 457 Y HN 0.678 nan 8.280 nan 0.000 0.452 458 E N 6.345 126.419 120.200 -0.211 0.000 2.166 458 E HA 0.456 4.806 4.350 -0.000 0.000 0.275 458 E C -1.224 175.288 176.600 -0.147 0.000 0.941 458 E CA -0.600 55.727 56.400 -0.121 0.000 0.784 458 E CB 0.997 30.603 29.700 -0.157 0.000 1.115 458 E HN 0.698 nan 8.360 nan 0.000 0.399 459 I N 4.212 124.747 120.570 -0.059 0.000 2.440 459 I HA 0.080 4.249 4.170 -0.000 0.000 0.294 459 I C 1.473 177.499 176.117 -0.151 0.000 0.995 459 I CA -0.471 60.755 61.300 -0.123 0.000 1.306 459 I CB 1.105 38.968 38.000 -0.229 0.000 1.407 459 I HN 0.648 nan 8.210 nan 0.000 0.501 460 N N 4.363 122.960 118.700 -0.172 0.000 2.463 460 N HA 0.077 4.817 4.740 -0.000 0.000 0.181 460 N C 0.320 175.745 175.510 -0.142 0.000 1.078 460 N CA 0.658 53.619 53.050 -0.150 0.000 0.902 460 N CB 0.843 39.242 38.487 -0.147 0.000 0.970 460 N HN 0.810 nan 8.380 nan 0.000 0.451 461 G N -0.571 108.127 108.800 -0.171 0.000 2.356 461 G HA2 0.252 4.212 3.960 -0.000 0.000 0.281 461 G HA3 0.252 4.212 3.960 -0.000 0.000 0.281 461 G C -3.137 171.619 174.900 -0.239 0.000 1.246 461 G CA -0.831 44.165 45.100 -0.173 0.000 0.889 461 G HN -0.014 nan 8.290 nan 0.000 0.486 462 P HA 0.145 nan 4.420 nan 0.000 0.263 462 P C -0.659 176.291 177.300 -0.584 0.000 1.175 462 P CA 0.372 63.122 63.100 -0.583 0.000 0.761 462 P CB 0.226 31.279 31.700 -1.079 0.000 0.794 463 F N 4.663 124.311 119.950 -0.503 0.000 2.499 463 F HA 0.244 4.771 4.527 -0.000 0.000 0.353 463 F C -0.355 175.434 175.800 -0.018 0.000 1.196 463 F CA -0.644 57.214 58.000 -0.236 0.000 1.244 463 F CB -0.261 38.663 39.000 -0.127 0.000 1.577 463 F HN 0.163 nan 8.300 nan 0.000 0.614 464 F N 2.745 122.851 119.950 0.261 0.000 2.809 464 F HA 0.267 4.794 4.527 -0.000 0.000 0.347 464 F C 1.212 177.117 175.800 0.175 0.000 1.306 464 F CA -1.281 56.837 58.000 0.196 0.000 1.084 464 F CB -0.947 38.160 39.000 0.179 0.000 1.761 464 F HN 0.230 nan 8.300 nan 0.000 0.485 465 F N 0.362 120.514 119.950 0.337 0.000 2.216 465 F HA 0.147 4.674 4.527 -0.000 0.000 0.300 465 F C 1.833 177.730 175.800 0.161 0.000 1.085 465 F CA 1.305 59.423 58.000 0.197 0.000 1.326 465 F CB -1.461 37.616 39.000 0.128 0.000 1.027 465 F HN 0.286 nan 8.300 nan 0.000 0.497 466 G N 1.161 109.342 108.800 -1.032 0.000 2.421 466 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.216 466 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.216 466 G C 1.637 176.371 174.900 -0.277 0.000 1.171 466 G CA 1.471 46.126 45.100 -0.743 0.000 0.775 466 G HN 0.368 nan 8.290 nan 0.000 0.543 467 V N 1.513 121.306 119.914 -0.202 0.000 2.379 467 V HA -0.049 4.071 4.120 -0.000 0.000 0.245 467 V C 3.315 179.357 176.094 -0.086 0.000 1.044 467 V CA 1.736 63.909 62.300 -0.211 0.000 1.036 467 V CB -0.826 30.730 31.823 -0.445 0.000 0.664 467 V HN 0.481 nan 8.190 nan 0.000 0.453 468 A N -0.221 122.695 122.820 0.159 0.000 1.903 468 A HA -0.364 3.956 4.320 -0.000 0.000 0.219 468 A C 2.191 179.840 177.584 0.108 0.000 1.191 468 A CA 2.361 54.540 52.037 0.237 0.000 0.638 468 A CB -0.831 18.332 19.000 0.271 0.000 0.823 468 A HN 0.568 nan 8.150 nan 0.000 0.451 469 D N -1.070 119.385 120.400 0.091 0.000 2.123 469 D HA -0.149 4.491 4.640 -0.000 0.000 0.196 469 D C 2.226 178.548 176.300 0.037 0.000 0.992 469 D CA 1.219 55.267 54.000 0.080 0.000 0.833 469 D CB -0.051 40.807 40.800 0.096 0.000 0.954 469 D HN 0.466 nan 8.370 nan 0.000 0.455 470 R N -0.191 120.311 120.500 0.003 0.000 2.119 470 R HA -0.060 4.280 4.340 -0.000 0.000 0.222 470 R C 2.225 178.511 176.300 -0.023 0.000 1.088 470 R CA 0.260 56.370 56.100 0.016 0.000 0.984 470 R CB -0.111 30.209 30.300 0.033 0.000 0.884 470 R HN 0.148 nan 8.270 nan 0.000 0.447 471 L N 1.508 122.645 121.223 -0.143 0.000 2.270 471 L HA 0.056 4.396 4.340 -0.000 0.000 0.210 471 L C 0.672 177.425 176.870 -0.195 0.000 1.104 471 L CA 1.110 55.722 54.840 -0.381 0.000 0.804 471 L CB -0.149 41.581 42.059 -0.548 0.000 0.937 471 L HN -0.164 nan 8.230 nan 0.000 0.450 472 K N -0.069 120.302 120.400 -0.048 0.000 2.436 472 K HA 0.280 4.600 4.320 -0.000 0.000 0.282 472 K C 1.021 177.644 176.600 0.039 0.000 1.044 472 K CA 0.819 57.119 56.287 0.022 0.000 1.028 472 K CB -0.118 32.413 32.500 0.051 0.000 0.919 472 K HN 0.390 nan 8.250 nan 0.000 0.474 473 G N 2.402 111.242 108.800 0.066 0.000 2.162 473 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.260 473 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.260 473 G C 0.732 175.683 174.900 0.085 0.000 0.976 473 G CA 0.266 45.406 45.100 0.066 0.000 0.655 473 G HN 0.501 nan 8.290 nan 0.000 0.533 474 V N 0.035 120.007 119.914 0.096 0.000 2.332 474 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 474 V C 2.743 178.951 176.094 0.190 0.000 1.055 474 V CA 2.444 64.821 62.300 0.128 0.000 1.038 474 V CB -0.365 31.474 31.823 0.026 0.000 0.651 474 V HN 0.471 nan 8.190 nan 0.000 0.450 475 L N 0.165 121.502 121.223 0.190 0.000 2.083 475 L HA -0.157 4.182 4.340 -0.000 0.000 0.209 475 L C 2.031 178.949 176.870 0.081 0.000 1.083 475 L CA 1.924 56.828 54.840 0.107 0.000 0.752 475 L CB -0.710 41.292 42.059 -0.095 0.000 0.899 475 L HN 0.341 nan 8.230 nan 0.000 0.433 476 D N -0.931 119.505 120.400 0.060 0.000 2.310 476 D HA -0.099 4.541 4.640 -0.000 0.000 0.212 476 D C 1.939 178.276 176.300 0.060 0.000 0.965 476 D CA 1.497 55.526 54.000 0.047 0.000 0.879 476 D CB -0.007 40.815 40.800 0.036 0.000 0.921 476 D HN 0.456 nan 8.370 nan 0.000 0.510 477 V N -1.654 118.310 119.914 0.082 0.000 3.647 477 V HA 0.255 4.375 4.120 -0.000 0.000 0.279 477 V C 0.735 176.884 176.094 0.092 0.000 1.314 477 V CA -0.247 62.101 62.300 0.080 0.000 1.125 477 V CB -0.448 31.423 31.823 0.081 0.000 0.907 477 V HN -0.096 nan 8.190 nan 0.000 0.434 478 I N 1.780 122.416 120.570 0.109 0.000 2.304 478 I HA 0.279 4.449 4.170 -0.000 0.000 0.291 478 I C 1.485 177.650 176.117 0.081 0.000 1.018 478 I CA -0.035 61.333 61.300 0.113 0.000 1.260 478 I CB 1.640 39.741 38.000 0.168 0.000 1.390 478 I HN 0.247 nan 8.210 nan 0.000 0.475 479 E N 5.389 125.627 120.200 0.063 0.000 2.028 479 E HA -0.168 4.181 4.350 -0.000 0.000 0.191 479 E C 0.742 177.368 176.600 0.045 0.000 0.988 479 E CA 0.926 57.354 56.400 0.047 0.000 0.799 479 E CB 0.263 29.986 29.700 0.037 0.000 0.755 479 E HN 0.650 nan 8.360 nan 0.000 0.447 480 E N 1.036 121.265 120.200 0.048 0.000 2.229 480 E HA 0.070 4.420 4.350 -0.000 0.000 0.283 480 E C -1.113 175.521 176.600 0.056 0.000 1.030 480 E CA -0.338 56.088 56.400 0.043 0.000 0.836 480 E CB 0.942 30.663 29.700 0.036 0.000 1.068 480 E HN -0.013 nan 8.360 nan 0.000 0.401 481 T N 7.248 121.830 114.554 0.048 0.000 2.792 481 T HA 0.080 4.430 4.350 -0.000 0.000 0.286 481 T C -2.279 172.461 174.700 0.067 0.000 0.970 481 T CA -0.794 61.340 62.100 0.055 0.000 1.187 481 T CB 0.290 69.180 68.868 0.037 0.000 0.915 481 T HN 0.390 nan 8.240 nan 0.000 0.529 482 P HA 0.323 nan 4.420 nan 0.000 0.275 482 P C 0.422 177.777 177.300 0.092 0.000 1.227 482 P CA -0.641 62.523 63.100 0.107 0.000 0.781 482 P CB 0.868 32.680 31.700 0.186 0.000 0.906 483 K N 0.841 121.281 120.400 0.066 0.000 2.097 483 K HA 0.058 4.377 4.320 -0.000 0.000 0.205 483 K C 0.343 176.993 176.600 0.082 0.000 1.050 483 K CA 1.177 57.497 56.287 0.056 0.000 0.938 483 K CB -0.144 32.375 32.500 0.031 0.000 0.718 483 K HN 0.258 nan 8.250 nan 0.000 0.442 484 V N 0.319 120.293 119.914 0.101 0.000 2.760 484 V HA 0.370 4.490 4.120 -0.000 0.000 0.309 484 V C -1.456 174.753 176.094 0.192 0.000 1.077 484 V CA -1.022 61.362 62.300 0.141 0.000 0.910 484 V CB 1.954 33.836 31.823 0.099 0.000 1.008 484 V HN -0.008 nan 8.190 nan 0.000 0.424 485 F N 4.842 124.866 119.950 0.122 0.000 2.449 485 F HA 0.707 5.234 4.527 -0.000 0.000 0.342 485 F C -0.369 175.546 175.800 0.192 0.000 1.127 485 F CA -0.535 57.567 58.000 0.170 0.000 0.975 485 F CB 1.193 40.328 39.000 0.225 0.000 1.146 485 F HN 0.346 nan 8.300 nan 0.000 0.444 486 I N 7.408 128.025 120.570 0.078 0.000 2.339 486 I HA 0.300 4.470 4.170 -0.000 0.000 0.290 486 I C -0.882 175.368 176.117 0.221 0.000 0.994 486 I CA -0.770 60.637 61.300 0.178 0.000 1.191 486 I CB 1.748 39.779 38.000 0.052 0.000 1.343 486 I HN 0.488 nan 8.210 nan 0.000 0.458 487 L N 7.598 129.035 121.223 0.357 0.000 2.255 487 L HA 0.454 4.794 4.340 -0.000 0.000 0.289 487 L C 0.279 177.257 176.870 0.180 0.000 1.046 487 L CA -0.322 54.701 54.840 0.306 0.000 0.816 487 L CB 0.203 42.445 42.059 0.305 0.000 1.197 487 L HN 0.636 nan 8.230 nan 0.000 0.427 491 R N 1.381 121.859 120.500 -0.036 0.000 2.334 491 R HA 0.308 4.648 4.340 -0.000 0.000 0.220 491 R C -0.384 175.886 176.300 -0.051 0.000 0.917 491 R CA 0.198 56.269 56.100 -0.048 0.000 1.073 491 R CB 1.330 31.588 30.300 -0.070 0.000 1.056 491 R HN -0.084 nan 8.270 nan 0.000 0.506 492 V N 3.042 122.940 119.914 -0.028 0.000 2.294 492 V HA 0.180 4.300 4.120 -0.000 0.000 0.272 492 V C -1.664 174.440 176.094 0.016 0.000 1.027 492 V CA -1.116 61.172 62.300 -0.018 0.000 0.823 492 V CB 1.522 33.357 31.823 0.021 0.000 1.030 492 V HN 0.073 nan 8.190 nan 0.000 0.457 493 P HA 0.151 nan 4.420 nan 0.000 0.259 493 P C -0.039 177.301 177.300 0.066 0.000 1.233 493 P CA 0.416 63.537 63.100 0.036 0.000 0.827 493 P CB 0.909 32.625 31.700 0.026 0.000 1.154 494 V N -2.798 117.155 119.914 0.065 0.000 3.147 494 V HA 0.700 4.820 4.120 -0.000 0.000 0.306 494 V C -1.223 174.974 176.094 0.172 0.000 1.209 494 V CA -1.358 61.028 62.300 0.143 0.000 1.023 494 V CB 2.812 34.764 31.823 0.215 0.000 1.059 494 V HN -0.077 nan 8.190 nan 0.000 0.435 495 I N 2.331 123.073 120.570 0.288 0.000 2.692 495 I HA 0.612 4.782 4.170 -0.000 0.000 0.293 495 I C -1.269 175.069 176.117 0.369 0.000 1.200 495 I CA -0.199 61.263 61.300 0.269 0.000 1.036 495 I CB 2.106 40.116 38.000 0.018 0.000 1.258 495 I HN 1.141 nan 8.210 nan 0.000 0.421 496 D N 5.986 126.606 120.400 0.368 0.000 2.567 496 D HA 0.407 5.047 4.640 -0.000 0.000 0.275 496 D C 0.845 177.186 176.300 0.068 0.000 1.195 496 D CA 0.060 54.184 54.000 0.207 0.000 1.087 496 D CB 1.063 41.862 40.800 -0.002 0.000 1.165 496 D HN 0.519 nan 8.370 nan 0.000 0.609 497 A N -0.511 122.345 122.820 0.061 0.000 1.930 497 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 497 A C 2.147 179.694 177.584 -0.061 0.000 1.175 497 A CA 2.143 54.167 52.037 -0.021 0.000 0.627 497 A CB -1.197 17.831 19.000 0.047 0.000 0.815 497 A HN 0.639 nan 8.150 nan 0.000 0.443 498 T N 0.216 114.774 114.554 0.007 0.000 2.737 498 T HA 0.122 4.471 4.350 -0.000 0.000 0.265 498 T C 1.382 176.091 174.700 0.014 0.000 1.038 498 T CA 0.824 62.962 62.100 0.063 0.000 1.144 498 T CB -0.726 68.224 68.868 0.138 0.000 0.866 498 T HN 0.613 nan 8.240 nan 0.000 0.434 502 A N 1.065 123.815 122.820 -0.117 0.000 1.930 502 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 502 A C 2.097 179.623 177.584 -0.097 0.000 1.175 502 A CA 1.730 53.717 52.037 -0.083 0.000 0.627 502 A CB -0.636 18.414 19.000 0.082 0.000 0.815 502 A HN 0.371 nan 8.150 nan 0.000 0.443 503 L N -1.585 119.455 121.223 -0.304 0.000 2.072 503 L HA -0.018 4.321 4.340 -0.000 0.000 0.205 503 L C 2.137 178.844 176.870 -0.272 0.000 1.079 503 L CA 1.631 56.263 54.840 -0.348 0.000 0.752 503 L CB -0.878 40.714 42.059 -0.780 0.000 0.906 503 L HN 0.582 nan 8.230 nan 0.000 0.436 504 W N 0.582 121.686 121.300 -0.327 0.000 2.317 504 W HA -0.239 4.420 4.660 -0.000 0.000 0.318 504 W C 2.583 179.045 176.519 -0.094 0.000 1.227 504 W CA 1.651 58.925 57.345 -0.119 0.000 1.269 504 W CB -0.127 29.249 29.460 -0.140 0.000 1.155 504 W HN 0.194 nan 8.180 nan 0.000 0.484 505 E N -0.875 119.356 120.200 0.051 0.000 2.110 505 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 505 E C 1.893 178.505 176.600 0.019 0.000 0.988 505 E CA 1.250 57.631 56.400 -0.032 0.000 0.804 505 E CB -0.521 29.076 29.700 -0.173 0.000 0.745 505 E HN 0.260 nan 8.360 nan 0.000 0.458 506 F N 2.199 122.093 119.950 -0.093 0.000 2.134 506 F HA -0.211 4.316 4.527 -0.000 0.000 0.299 506 F C 2.534 178.286 175.800 -0.081 0.000 1.097 506 F CA 1.521 59.442 58.000 -0.132 0.000 1.264 506 F CB -0.137 38.748 39.000 -0.192 0.000 1.001 506 F HN -0.071 nan 8.300 nan 0.000 0.479 507 Q N 0.780 120.577 119.800 -0.003 0.000 2.124 507 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 507 Q C 2.015 177.982 176.000 -0.055 0.000 0.977 507 Q CA 2.073 57.882 55.803 0.011 0.000 0.850 507 Q CB -0.311 28.630 28.738 0.339 0.000 0.901 507 Q HN 0.602 nan 8.270 nan 0.000 0.429 508 E N 0.219 120.423 120.200 0.008 0.000 2.106 508 E HA -0.139 4.210 4.350 -0.000 0.000 0.192 508 E C 2.126 178.666 176.600 -0.099 0.000 0.984 508 E CA 1.383 57.776 56.400 -0.013 0.000 0.806 508 E CB -0.037 29.674 29.700 0.018 0.000 0.750 508 E HN 0.477 nan 8.360 nan 0.000 0.458 509 S N 0.503 116.095 115.700 -0.180 0.000 2.368 509 S HA -0.182 4.288 4.470 -0.000 0.000 0.225 509 S C 2.311 176.753 174.600 -0.263 0.000 1.030 509 S CA 1.159 59.230 58.200 -0.214 0.000 0.999 509 S CB -0.692 62.360 63.200 -0.245 0.000 0.844 509 S HN 0.316 nan 8.310 nan 0.000 0.459 510 C N 1.859 120.913 119.300 -0.410 0.000 2.413 510 C HA -0.047 4.412 4.460 -0.000 0.000 0.277 510 C C 2.835 177.739 174.990 -0.143 0.000 1.228 510 C CA 1.234 60.063 59.018 -0.315 0.000 1.731 510 C CB -1.532 25.988 27.740 -0.368 0.000 2.042 510 C HN 0.804 nan 8.230 nan 0.000 0.468 511 E N 0.846 120.982 120.200 -0.107 0.000 2.097 511 E HA -0.252 4.098 4.350 -0.000 0.000 0.196 511 E C 2.123 178.697 176.600 -0.043 0.000 1.000 511 E CA 1.352 57.723 56.400 -0.048 0.000 0.804 511 E CB -0.103 29.584 29.700 -0.022 0.000 0.740 511 E HN 0.570 nan 8.360 nan 0.000 0.454 512 K N -0.095 120.271 120.400 -0.056 0.000 2.057 512 K HA -0.159 4.160 4.320 -0.000 0.000 0.207 512 K C 2.378 178.957 176.600 -0.035 0.000 1.049 512 K CA 1.235 57.498 56.287 -0.041 0.000 0.931 512 K CB -0.125 32.348 32.500 -0.045 0.000 0.714 512 K HN 0.030 nan 8.250 nan 0.000 0.440 513 R N -0.337 120.134 120.500 -0.048 0.000 2.246 513 R HA -0.040 4.299 4.340 -0.000 0.000 0.199 513 R C 0.559 176.849 176.300 -0.017 0.000 0.984 513 R CA 0.863 56.944 56.100 -0.032 0.000 1.015 513 R CB 0.382 30.657 30.300 -0.041 0.000 0.930 513 R HN 0.363 nan 8.270 nan 0.000 0.475 514 G N 0.544 109.333 108.800 -0.019 0.000 2.132 514 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.228 514 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.228 514 G C -0.126 174.779 174.900 0.010 0.000 1.000 514 G CA 0.293 45.391 45.100 -0.003 0.000 0.693 514 G HN 0.324 nan 8.290 nan 0.000 0.515 515 T N 0.861 115.417 114.554 0.003 0.000 2.845 515 T HA 0.566 4.916 4.350 -0.000 0.000 0.288 515 T C 0.866 175.594 174.700 0.046 0.000 0.980 515 T CA -0.105 62.017 62.100 0.037 0.000 1.071 515 T CB 1.269 70.160 68.868 0.038 0.000 0.941 515 T HN 0.304 nan 8.240 nan 0.000 0.487 516 I N 3.772 124.396 120.570 0.090 0.000 2.371 516 I HA 0.242 4.412 4.170 -0.000 0.000 0.290 516 I C -0.140 176.085 176.117 0.180 0.000 1.028 516 I CA -0.599 60.772 61.300 0.117 0.000 1.345 516 I CB 0.852 38.930 38.000 0.130 0.000 1.407 516 I HN 0.335 nan 8.210 nan 0.000 0.501 517 L N 8.733 130.056 121.223 0.167 0.000 2.275 517 L HA 0.541 4.881 4.340 -0.000 0.000 0.288 517 L C -0.880 176.155 176.870 0.275 0.000 1.046 517 L CA 0.126 55.114 54.840 0.248 0.000 0.805 517 L CB 0.603 42.774 42.059 0.186 0.000 1.193 517 L HN 0.426 nan 8.230 nan 0.000 0.426 518 L N 5.755 127.184 121.223 0.342 0.000 2.342 518 L HA 0.567 4.906 4.340 -0.000 0.000 0.271 518 L C -0.777 176.305 176.870 0.354 0.000 1.008 518 L CA -0.828 54.230 54.840 0.363 0.000 0.818 518 L CB 1.831 44.144 42.059 0.424 0.000 1.296 518 L HN 0.517 nan 8.230 nan 0.000 0.427 519 L N 1.260 122.686 121.223 0.338 0.000 2.325 519 L HA 0.594 4.934 4.340 -0.000 0.000 0.278 519 L C -0.064 177.001 176.870 0.326 0.000 1.023 519 L CA -0.283 54.733 54.840 0.294 0.000 0.811 519 L CB 1.856 44.063 42.059 0.246 0.000 1.249 519 L HN 0.580 nan 8.230 nan 0.000 0.431 520 S N 0.529 116.371 115.700 0.237 0.000 2.600 520 S HA 0.702 5.172 4.470 -0.000 0.000 0.300 520 S C 0.556 175.234 174.600 0.130 0.000 1.087 520 S CA 0.313 58.634 58.200 0.201 0.000 0.965 520 S CB 1.678 64.943 63.200 0.108 0.000 1.089 520 S HN 1.021 nan 8.310 nan 0.000 0.496 521 G N 1.311 110.176 108.800 0.108 0.000 2.198 521 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.260 521 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.260 521 G C -0.011 174.939 174.900 0.084 0.000 1.025 521 G CA 0.285 45.416 45.100 0.053 0.000 0.769 521 G HN 1.067 nan 8.290 nan 0.000 0.507 522 V N 1.959 121.950 119.914 0.127 0.000 2.415 522 V HA 0.436 4.556 4.120 -0.000 0.000 0.267 522 V C 1.346 177.515 176.094 0.126 0.000 1.042 522 V CA 0.116 62.500 62.300 0.139 0.000 1.000 522 V CB 0.713 32.649 31.823 0.187 0.000 1.015 522 V HN 0.894 nan 8.190 nan 0.000 0.478 523 S N 3.093 118.856 115.700 0.105 0.000 2.589 523 S HA 0.090 4.560 4.470 -0.000 0.000 0.265 523 S C 0.865 175.529 174.600 0.105 0.000 1.342 523 S CA -0.425 57.826 58.200 0.085 0.000 1.005 523 S CB 0.776 64.017 63.200 0.068 0.000 0.909 523 S HN 0.662 nan 8.310 nan 0.000 0.555 524 D N 0.642 121.082 120.400 0.066 0.000 2.123 524 D HA -0.106 4.534 4.640 -0.000 0.000 0.196 524 D C 2.002 178.371 176.300 0.115 0.000 0.992 524 D CA 1.241 55.278 54.000 0.062 0.000 0.833 524 D CB -0.311 40.498 40.800 0.016 0.000 0.954 524 D HN 0.627 nan 8.370 nan 0.000 0.455 525 R N 0.088 120.642 120.500 0.091 0.000 2.073 525 R HA -0.122 4.218 4.340 -0.000 0.000 0.234 525 R C 2.256 178.623 176.300 0.111 0.000 1.134 525 R CA 0.800 56.953 56.100 0.089 0.000 0.952 525 R CB -0.417 29.924 30.300 0.068 0.000 0.850 525 R HN 0.147 nan 8.270 nan 0.000 0.433 526 L N 0.199 121.495 121.223 0.121 0.000 2.093 526 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 526 L C 2.023 178.980 176.870 0.146 0.000 1.085 526 L CA 1.663 56.577 54.840 0.124 0.000 0.755 526 L CB -0.789 41.340 42.059 0.117 0.000 0.904 526 L HN 0.205 nan 8.230 nan 0.000 0.435 527 Y N 0.186 120.517 120.300 0.052 0.000 2.128 527 Y HA -0.204 4.346 4.550 -0.000 0.000 0.284 527 Y C 2.305 178.231 175.900 0.043 0.000 1.154 527 Y CA 2.096 60.224 58.100 0.047 0.000 1.149 527 Y CB -0.759 37.717 38.460 0.026 0.000 0.976 527 Y HN 0.230 nan 8.280 nan 0.000 0.505 528 G N -0.299 108.646 108.800 0.241 0.000 2.440 528 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.218 528 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.218 528 G C 1.795 176.700 174.900 0.010 0.000 1.154 528 G CA 1.151 46.329 45.100 0.130 0.000 0.767 528 G HN 0.631 nan 8.290 nan 0.000 0.552 529 A N 0.780 123.610 122.820 0.016 0.000 1.858 529 A HA 0.036 4.356 4.320 -0.000 0.000 0.216 529 A C 2.464 180.072 177.584 0.039 0.000 1.190 529 A CA 1.488 53.511 52.037 -0.025 0.000 0.617 529 A CB -0.564 18.485 19.000 0.081 0.000 0.827 529 A HN 0.351 nan 8.150 nan 0.000 0.443 530 L N -0.482 120.787 121.223 0.076 0.000 2.079 530 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 530 L C 2.530 179.405 176.870 0.008 0.000 1.081 530 L CA 1.660 56.549 54.840 0.081 0.000 0.752 530 L CB -0.688 41.373 42.059 0.003 0.000 0.896 530 L HN 0.470 nan 8.230 nan 0.000 0.433 531 N N 0.415 119.022 118.700 -0.155 0.000 2.106 531 N HA -0.204 4.535 4.740 -0.000 0.000 0.188 531 N C 1.936 177.430 175.510 -0.027 0.000 1.029 531 N CA 1.161 54.117 53.050 -0.155 0.000 0.848 531 N CB -0.042 38.322 38.487 -0.205 0.000 1.007 531 N HN 0.017 nan 8.380 nan 0.000 0.423 532 R N -0.622 119.845 120.500 -0.056 0.000 2.120 532 R HA 0.042 4.382 4.340 -0.000 0.000 0.234 532 R C 1.478 177.756 176.300 -0.037 0.000 1.123 532 R CA 1.149 57.196 56.100 -0.089 0.000 0.975 532 R CB -0.756 29.425 30.300 -0.198 0.000 0.866 532 R HN 0.207 nan 8.270 nan 0.000 0.446 533 F N -0.620 119.363 119.950 0.056 0.000 2.604 533 F HA 0.194 4.721 4.527 -0.000 0.000 0.298 533 F C 1.811 177.766 175.800 0.259 0.000 1.131 533 F CA 1.261 59.341 58.000 0.133 0.000 1.457 533 F CB -0.073 38.974 39.000 0.078 0.000 1.095 533 F HN 0.342 nan 8.300 nan 0.000 0.574 534 G N -1.005 108.003 108.800 0.347 0.000 2.157 534 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.239 534 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.239 534 G C 1.058 176.156 174.900 0.330 0.000 0.982 534 G CA 0.280 45.577 45.100 0.330 0.000 0.650 534 G HN 0.355 nan 8.290 nan 0.000 0.527 535 F N 1.277 121.209 119.950 -0.031 0.000 2.234 535 F HA 0.185 4.712 4.527 -0.000 0.000 0.296 535 F C 2.407 178.061 175.800 -0.243 0.000 1.089 535 F CA 1.477 59.226 58.000 -0.419 0.000 1.343 535 F CB -0.058 38.511 39.000 -0.718 0.000 1.040 535 F HN 0.156 nan 8.300 nan 0.000 0.498 536 I N 0.717 121.156 120.570 -0.217 0.000 2.163 536 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 536 I C 2.440 178.417 176.117 -0.234 0.000 1.085 536 I CA 1.754 62.873 61.300 -0.301 0.000 1.347 536 I CB -1.566 36.202 38.000 -0.386 0.000 1.044 536 I HN 0.314 nan 8.210 nan 0.000 0.408 537 E N 1.083 121.210 120.200 -0.123 0.000 2.051 537 E HA -0.214 4.135 4.350 -0.000 0.000 0.192 537 E C 2.283 178.834 176.600 -0.082 0.000 0.991 537 E CA 1.569 57.931 56.400 -0.063 0.000 0.799 537 E CB 0.020 29.722 29.700 0.004 0.000 0.748 537 E HN 0.420 nan 8.360 nan 0.000 0.449 538 A N 0.782 123.556 122.820 -0.077 0.000 1.933 538 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 538 A C 2.103 179.562 177.584 -0.208 0.000 1.175 538 A CA 1.293 53.309 52.037 -0.034 0.000 0.628 538 A CB -0.498 18.667 19.000 0.276 0.000 0.814 538 A HN 0.392 nan 8.150 nan 0.000 0.444 539 L N -1.597 119.334 121.223 -0.487 0.000 2.127 539 L HA 0.368 4.708 4.340 -0.000 0.000 0.203 539 L C 0.993 177.724 176.870 -0.231 0.000 1.080 539 L CA 1.762 56.322 54.840 -0.467 0.000 0.768 539 L CB -0.217 41.372 42.059 -0.783 0.000 0.924 539 L HN 0.798 nan 8.230 nan 0.000 0.444 540 G N -0.139 108.537 108.800 -0.207 0.000 3.363 540 G HA2 -0.161 3.798 3.960 -0.000 0.000 0.685 540 G HA3 -0.161 3.798 3.960 -0.000 0.000 0.685 540 G C 0.211 175.027 174.900 -0.140 0.000 1.199 540 G CA 0.033 45.059 45.100 -0.123 0.000 0.946 540 G HN 0.275 nan 8.290 nan 0.000 0.558 541 E N 0.757 120.895 120.200 -0.103 0.000 2.147 541 E HA -0.254 4.096 4.350 -0.000 0.000 0.199 541 E C 2.328 178.804 176.600 -0.207 0.000 1.005 541 E CA 1.810 58.157 56.400 -0.088 0.000 0.810 541 E CB 0.104 29.788 29.700 -0.028 0.000 0.736 541 E HN 0.680 nan 8.360 nan 0.000 0.460 542 E N 0.607 120.677 120.200 -0.216 0.000 2.409 542 E HA -0.194 4.156 4.350 -0.000 0.000 0.198 542 E C 1.257 177.488 176.600 -0.614 0.000 1.024 542 E CA 0.808 56.993 56.400 -0.357 0.000 0.861 542 E CB -0.167 29.427 29.700 -0.176 0.000 0.788 542 E HN 0.300 nan 8.360 nan 0.000 0.521 543 R N 0.646 120.908 120.500 -0.396 0.000 2.359 543 R HA 0.253 4.593 4.340 -0.000 0.000 0.231 543 R C -0.186 175.924 176.300 -0.317 0.000 0.913 543 R CA -0.042 55.901 56.100 -0.262 0.000 1.075 543 R CB 0.956 31.250 30.300 -0.010 0.000 1.087 543 R HN -0.047 nan 8.270 nan 0.000 0.515 544 V N 1.498 121.070 119.914 -0.570 0.000 2.448 544 V HA 0.426 4.545 4.120 -0.000 0.000 0.295 544 V C -0.717 175.027 176.094 -0.584 0.000 1.025 544 V CA -0.591 61.522 62.300 -0.311 0.000 0.859 544 V CB 1.359 33.148 31.823 -0.057 0.000 0.988 544 V HN -0.031 nan 8.190 nan 0.000 0.431 545 F N 2.118 122.103 119.950 0.059 0.000 2.576 545 F HA 0.448 4.975 4.527 -0.000 0.000 0.313 545 F C 0.666 176.509 175.800 0.072 0.000 1.078 545 F CA -1.026 57.001 58.000 0.045 0.000 0.921 545 F CB 1.970 40.994 39.000 0.040 0.000 1.232 545 F HN 0.626 nan 8.300 nan 0.000 0.459 546 D N -0.966 119.586 120.400 0.254 0.000 2.339 546 D HA 0.020 4.659 4.640 -0.000 0.000 0.217 546 D C -0.061 176.372 176.300 0.221 0.000 1.050 546 D CA 0.719 54.830 54.000 0.185 0.000 0.856 546 D CB -0.034 40.837 40.800 0.118 0.000 0.922 546 D HN 0.432 nan 8.370 nan 0.000 0.518 547 H N -0.495 118.658 119.070 0.137 0.000 3.085 547 H HA 0.133 4.688 4.556 -0.000 0.000 0.356 547 H C 0.103 175.456 175.328 0.042 0.000 1.178 547 H CA -0.722 55.370 56.048 0.074 0.000 1.214 547 H CB 1.795 31.586 29.762 0.049 0.000 1.881 547 H HN -0.111 nan 8.280 nan 0.000 0.538 548 I N 2.705 123.184 120.570 -0.152 0.000 2.335 548 I HA -0.213 3.957 4.170 -0.000 0.000 0.251 548 I C 1.396 177.549 176.117 0.060 0.000 1.129 548 I CA 1.676 62.944 61.300 -0.054 0.000 1.402 548 I CB -0.247 37.678 38.000 -0.125 0.000 1.069 548 I HN 0.557 nan 8.210 nan 0.000 0.424 549 D N 0.611 121.209 120.400 0.330 0.000 2.117 549 D HA -0.181 4.458 4.640 -0.000 0.000 0.197 549 D C 2.185 178.486 176.300 0.001 0.000 0.987 549 D CA 1.273 55.360 54.000 0.145 0.000 0.829 549 D CB -0.202 40.663 40.800 0.108 0.000 0.961 549 D HN 0.428 nan 8.370 nan 0.000 0.460 550 K N 0.657 121.057 120.400 -0.000 0.000 2.057 550 K HA 0.004 4.324 4.320 -0.000 0.000 0.206 550 K C 2.181 178.408 176.600 -0.621 0.000 1.050 550 K CA 1.047 57.253 56.287 -0.136 0.000 0.935 550 K CB -0.070 32.485 32.500 0.092 0.000 0.715 550 K HN 0.017 nan 8.250 nan 0.000 0.439 551 A N 1.609 123.974 122.820 -0.758 0.000 1.877 551 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 551 A C 2.152 179.493 177.584 -0.405 0.000 1.186 551 A CA 1.305 52.764 52.037 -0.963 0.000 0.620 551 A CB -0.690 18.096 19.000 -0.358 0.000 0.822 551 A HN 0.155 nan 8.150 nan 0.000 0.443 552 L N -0.853 120.247 121.223 -0.206 0.000 2.083 552 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 552 L C 3.089 179.911 176.870 -0.080 0.000 1.083 552 L CA 0.950 55.729 54.840 -0.102 0.000 0.752 552 L CB -0.506 41.517 42.059 -0.060 0.000 0.899 552 L HN 0.449 nan 8.230 nan 0.000 0.433 553 A N -0.811 121.957 122.820 -0.087 0.000 1.902 553 A HA -0.288 4.032 4.320 -0.000 0.000 0.217 553 A C 2.169 179.760 177.584 0.011 0.000 1.181 553 A CA 1.599 53.617 52.037 -0.031 0.000 0.623 553 A CB -0.819 18.174 19.000 -0.013 0.000 0.818 553 A HN 0.446 nan 8.150 nan 0.000 0.443 554 Y N 0.318 120.515 120.300 -0.171 0.000 2.220 554 Y HA 0.023 4.573 4.550 -0.000 0.000 0.291 554 Y C 2.688 178.570 175.900 -0.030 0.000 1.129 554 Y CA 0.883 58.943 58.100 -0.067 0.000 1.161 554 Y CB -0.460 37.969 38.460 -0.050 0.000 0.997 554 Y HN 0.311 nan 8.280 nan 0.000 0.522 555 A N 0.220 123.057 122.820 0.028 0.000 1.902 555 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 555 A C 2.294 179.847 177.584 -0.052 0.000 1.181 555 A CA 1.968 54.001 52.037 -0.007 0.000 0.623 555 A CB -0.731 18.273 19.000 0.008 0.000 0.818 555 A HN 0.487 nan 8.150 nan 0.000 0.443 556 K N -0.888 119.482 120.400 -0.049 0.000 2.057 556 K HA -0.130 4.189 4.320 -0.000 0.000 0.207 556 K C 1.801 178.361 176.600 -0.066 0.000 1.049 556 K CA 1.357 57.615 56.287 -0.047 0.000 0.931 556 K CB -0.267 32.212 32.500 -0.035 0.000 0.714 556 K HN 0.293 nan 8.250 nan 0.000 0.440 557 L N 1.423 122.588 121.223 -0.097 0.000 2.017 557 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 557 L C 2.187 178.961 176.870 -0.161 0.000 1.073 557 L CA 1.473 56.236 54.840 -0.129 0.000 0.745 557 L CB -0.574 41.383 42.059 -0.169 0.000 0.894 557 L HN 0.221 nan 8.230 nan 0.000 0.432 558 L N -1.857 119.234 121.223 -0.220 0.000 2.012 558 L HA -0.248 4.091 4.340 -0.000 0.000 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