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 3a1c_1_B DATA FIRST_RESID 400 DATA SEQUENCE AELGILIKNA DALEVAEKVT AVIFDKTGTL TKGKPEVTDL VPLNGDEREL DATA SEQUENCE LRLAAIAERR SEHPIAEAIV KKALEHGIEL GEPEKVEVIA GEGVVADGIL DATA SEQUENCE VGNKRLMEDF GVAVSNEVEL ALEKLEREAK TAVIVARNGR VEGIIAVSDT DATA SEQUENCE LKESAKPAVQ ELKRMGIKVG MITGDNWRSA EAISRELNLD LVIAEVLPHQ DATA SEQUENCE KSEEVKKLQA KEVVAFVGDG INDAPALAQA DLGIAVGSGS DVAVESGDIV DATA SEQUENCE LIRDDLRDVV AAIQLSRKTM SKI 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 400 A HA 0.000 nan 4.320 nan 0.000 0.244 400 A C 0.000 177.583 177.584 -0.002 0.000 1.274 400 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 400 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 401 E N 0.647 120.846 120.200 -0.001 0.000 2.331 401 E HA 0.352 4.702 4.350 0.000 0.000 0.272 401 E C -0.147 176.454 176.600 0.001 0.000 1.036 401 E CA -0.752 55.648 56.400 0.000 0.000 0.864 401 E CB 1.241 30.941 29.700 0.000 0.000 1.035 401 E HN 0.624 nan 8.360 nan 0.000 0.408 402 L N 2.279 123.503 121.223 0.002 0.000 2.578 402 L HA 0.120 4.460 4.340 0.000 0.000 0.279 402 L C 0.066 176.938 176.870 0.003 0.000 1.227 402 L CA 1.139 55.981 54.840 0.003 0.000 0.900 402 L CB 0.219 42.280 42.059 0.003 0.000 1.144 402 L HN 0.540 nan 8.230 nan 0.000 0.496 403 G N 6.520 115.322 108.800 0.004 0.000 2.753 403 G HA2 0.543 4.503 3.960 0.000 0.000 0.282 403 G HA3 0.543 4.503 3.960 0.000 0.000 0.282 403 G C -1.129 173.774 174.900 0.005 0.000 1.512 403 G CA -0.469 44.634 45.100 0.004 0.000 1.076 403 G HN 0.587 nan 8.290 nan 0.000 0.545 404 I N 3.042 123.615 120.570 0.005 0.000 2.359 404 I HA 0.247 4.417 4.170 0.000 0.000 0.284 404 I C -0.531 175.588 176.117 0.005 0.000 1.018 404 I CA -0.764 60.539 61.300 0.005 0.000 1.173 404 I CB 1.814 39.817 38.000 0.005 0.000 1.326 404 I HN 0.270 nan 8.210 nan 0.000 0.462 405 L N 8.630 129.856 121.223 0.005 0.000 2.261 405 L HA 0.494 4.834 4.340 0.000 0.000 0.289 405 L C -0.410 176.463 176.870 0.005 0.000 1.059 405 L CA 0.118 54.961 54.840 0.005 0.000 0.816 405 L CB 0.465 42.527 42.059 0.006 0.000 1.191 405 L HN 0.401 nan 8.230 nan 0.000 0.431 406 I N 6.003 126.576 120.570 0.004 0.000 2.325 406 I HA 0.232 4.402 4.170 0.000 0.000 0.291 406 I C 0.806 176.925 176.117 0.004 0.000 1.019 406 I CA -0.145 61.157 61.300 0.004 0.000 1.302 406 I CB 0.825 38.827 38.000 0.003 0.000 1.401 406 I HN 0.646 nan 8.210 nan 0.000 0.485 407 K N 4.037 124.440 120.400 0.005 0.000 2.358 407 K HA 0.198 4.518 4.320 0.000 0.000 0.200 407 K C 0.104 176.706 176.600 0.004 0.000 1.030 407 K CA 0.019 56.309 56.287 0.005 0.000 1.097 407 K CB 0.304 32.808 32.500 0.007 0.000 0.862 407 K HN 0.509 nan 8.250 nan 0.000 0.534 408 N N -0.054 118.648 118.700 0.003 0.000 2.455 408 N HA 0.159 4.899 4.740 0.000 0.000 0.285 408 N C -0.230 175.281 175.510 0.002 0.000 1.080 408 N CA 0.012 53.064 53.050 0.003 0.000 0.932 408 N CB 1.988 40.477 38.487 0.003 0.000 1.610 408 N HN -0.055 nan 8.380 nan 0.000 0.493 409 A N 2.215 125.036 122.820 0.002 0.000 2.070 409 A HA -0.103 4.217 4.320 0.000 0.000 0.220 409 A C 0.772 178.356 177.584 0.001 0.000 1.159 409 A CA 1.420 53.458 52.037 0.001 0.000 0.656 409 A CB -0.040 18.960 19.000 0.001 0.000 0.800 409 A HN 0.681 nan 8.150 nan 0.000 0.453 410 D N -0.851 119.550 120.400 0.001 0.000 2.363 410 D HA 0.351 4.991 4.640 0.000 0.000 0.214 410 D C 1.779 178.079 176.300 0.001 0.000 1.093 410 D CA 0.714 54.714 54.000 0.001 0.000 0.837 410 D CB 0.093 40.893 40.800 0.001 0.000 0.948 410 D HN 0.376 nan 8.370 nan 0.000 0.507 411 A N 0.568 123.389 122.820 0.001 0.000 1.908 411 A HA -0.140 4.180 4.320 0.000 0.000 0.218 411 A C 2.128 179.712 177.584 -0.000 0.000 1.181 411 A CA 0.969 53.006 52.037 0.001 0.000 0.627 411 A CB -0.512 18.489 19.000 0.001 0.000 0.818 411 A HN 0.248 nan 8.150 nan 0.000 0.445 412 L N -1.207 120.016 121.223 0.000 0.000 2.131 412 L HA -0.126 4.214 4.340 0.000 0.000 0.206 412 L C 2.608 179.478 176.870 -0.000 0.000 1.087 412 L CA 1.515 56.355 54.840 -0.000 0.000 0.767 412 L CB -0.623 41.437 42.059 0.001 0.000 0.917 412 L HN 0.601 nan 8.230 nan 0.000 0.441 413 E N 0.601 120.801 120.200 0.000 0.000 2.070 413 E HA -0.216 4.134 4.350 0.000 0.000 0.197 413 E C 2.186 178.786 176.600 -0.000 0.000 1.004 413 E CA 1.807 58.208 56.400 0.000 0.000 0.805 413 E CB 0.102 29.802 29.700 0.001 0.000 0.744 413 E HN 0.232 nan 8.360 nan 0.000 0.451 414 V N 1.157 121.071 119.914 -0.000 0.000 2.358 414 V HA -0.242 3.878 4.120 0.000 0.000 0.246 414 V C 2.490 178.582 176.094 -0.003 0.000 1.047 414 V CA 1.687 63.986 62.300 -0.001 0.000 1.035 414 V CB -0.846 30.977 31.823 -0.001 0.000 0.658 414 V HN 0.476 nan 8.190 nan 0.000 0.452 415 A N -0.396 122.422 122.820 -0.004 0.000 1.917 415 A HA -0.293 4.027 4.320 0.000 0.000 0.219 415 A C 2.316 179.897 177.584 -0.005 0.000 1.182 415 A CA 2.056 54.088 52.037 -0.007 0.000 0.633 415 A CB -0.514 18.483 19.000 -0.006 0.000 0.819 415 A HN 0.520 nan 8.150 nan 0.000 0.448 416 E N 0.146 120.345 120.200 -0.002 0.000 2.268 416 E HA -0.128 4.222 4.350 0.000 0.000 0.195 416 E C 1.544 178.144 176.600 0.000 0.000 0.995 416 E CA 1.030 57.429 56.400 -0.000 0.000 0.836 416 E CB -0.096 29.605 29.700 0.001 0.000 0.763 416 E HN 0.681 nan 8.360 nan 0.000 0.491 417 K N -0.070 120.330 120.400 -0.001 0.000 2.400 417 K HA 0.093 4.413 4.320 0.000 0.000 0.194 417 K C 0.516 177.116 176.600 -0.000 0.000 1.033 417 K CA -0.136 56.151 56.287 0.000 0.000 1.021 417 K CB 0.671 33.172 32.500 0.001 0.000 0.808 417 K HN -0.098 nan 8.250 nan 0.000 0.505 418 V N 2.382 122.294 119.914 -0.004 0.000 2.599 418 V HA -0.090 4.030 4.120 0.000 0.000 0.300 418 V C 1.464 177.556 176.094 -0.003 0.000 1.034 418 V CA 0.992 63.288 62.300 -0.007 0.000 1.115 418 V CB 1.073 32.886 31.823 -0.017 0.000 0.934 418 V HN 0.449 nan 8.190 nan 0.000 0.485 419 T N 0.981 115.535 114.554 -0.001 0.000 2.971 419 T HA 0.528 4.878 4.350 0.000 0.000 0.252 419 T C 0.342 175.046 174.700 0.006 0.000 1.022 419 T CA 0.467 62.570 62.100 0.005 0.000 0.980 419 T CB 0.527 69.399 68.868 0.008 0.000 1.044 419 T HN 0.946 nan 8.240 nan 0.000 0.501 420 A N 0.894 123.714 122.820 0.000 0.000 2.427 420 A HA 0.720 5.040 4.320 0.000 0.000 0.298 420 A C -1.164 176.401 177.584 -0.032 0.000 1.036 420 A CA -0.647 51.390 52.037 -0.000 0.000 0.701 420 A CB 1.975 20.984 19.000 0.015 0.000 1.250 420 A HN 0.231 nan 8.150 nan 0.000 0.412 421 V N 4.045 123.923 119.914 -0.060 0.000 2.384 421 V HA 0.433 4.553 4.120 0.000 0.000 0.287 421 V C -0.689 175.276 176.094 -0.214 0.000 1.020 421 V CA -0.478 61.707 62.300 -0.192 0.000 0.850 421 V CB 1.327 32.992 31.823 -0.264 0.000 0.987 421 V HN 0.695 nan 8.190 nan 0.000 0.436 422 I N 5.250 125.665 120.570 -0.258 0.000 2.362 422 I HA 0.464 4.634 4.170 0.000 0.000 0.289 422 I C -0.483 175.404 176.117 -0.384 0.000 0.994 422 I CA -0.637 60.575 61.300 -0.146 0.000 1.158 422 I CB 1.177 39.206 38.000 0.048 0.000 1.315 422 I HN 0.378 nan 8.210 nan 0.000 0.451 423 F N 3.426 123.270 119.950 -0.176 0.000 2.408 423 F HA 0.252 4.779 4.527 0.000 0.000 0.344 423 F C 0.910 176.557 175.800 -0.256 0.000 1.112 423 F CA -0.627 57.214 58.000 -0.265 0.000 1.096 423 F CB 0.956 39.863 39.000 -0.155 0.000 1.129 423 F HN 0.447 nan 8.300 nan 0.000 0.486 424 D N 2.879 123.147 120.400 -0.220 0.000 2.425 424 D HA 0.033 4.673 4.640 0.000 0.000 0.247 424 D C 1.127 177.428 176.300 0.002 0.000 1.147 424 D CA 0.152 54.109 54.000 -0.072 0.000 0.879 424 D CB 0.936 41.698 40.800 -0.063 0.000 1.179 424 D HN 0.580 nan 8.370 nan 0.000 0.456 425 K N 1.789 122.195 120.400 0.011 0.000 1.973 425 K HA -0.143 4.177 4.320 0.000 0.000 0.210 425 K C 1.517 178.104 176.600 -0.022 0.000 1.045 425 K CA 1.409 57.691 56.287 -0.010 0.000 0.937 425 K CB -0.075 32.414 32.500 -0.019 0.000 0.721 425 K HN 0.455 nan 8.250 nan 0.000 0.438 426 T N 0.001 114.542 114.554 -0.021 0.000 2.821 426 T HA -0.056 4.294 4.350 0.000 0.000 0.267 426 T C 1.680 176.362 174.700 -0.030 0.000 1.046 426 T CA 1.236 63.314 62.100 -0.037 0.000 1.139 426 T CB -0.388 68.445 68.868 -0.058 0.000 0.871 426 T HN 0.552 nan 8.240 nan 0.000 0.454 427 G N -0.286 108.509 108.800 -0.009 0.000 2.535 427 G HA2 -0.069 3.891 3.960 0.000 0.000 0.218 427 G HA3 -0.069 3.891 3.960 0.000 0.000 0.218 427 G C 1.243 176.138 174.900 -0.007 0.000 1.122 427 G CA 1.411 46.511 45.100 -0.001 0.000 0.769 427 G HN 0.498 nan 8.290 nan 0.000 0.549 428 T N -1.627 112.920 114.554 -0.011 0.000 3.555 428 T HA 0.105 4.455 4.350 0.000 0.000 0.290 428 T C 1.848 176.527 174.700 -0.034 0.000 0.893 428 T CA -0.343 61.761 62.100 0.006 0.000 1.029 428 T CB -0.240 68.662 68.868 0.056 0.000 1.188 428 T HN 0.054 nan 8.240 nan 0.000 0.526 429 L N 2.074 123.260 121.223 -0.061 0.000 2.416 429 L HA 0.261 4.601 4.340 0.000 0.000 0.216 429 L C 1.313 178.126 176.870 -0.095 0.000 1.098 429 L CA 0.689 55.455 54.840 -0.123 0.000 0.840 429 L CB -0.022 41.956 42.059 -0.134 0.000 0.981 429 L HN 0.352 nan 8.230 nan 0.000 0.462 430 T N -4.101 110.414 114.554 -0.066 0.000 2.952 430 T HA 0.243 4.593 4.350 0.000 0.000 0.286 430 T C 0.679 175.350 174.700 -0.049 0.000 1.024 430 T CA -0.795 61.271 62.100 -0.056 0.000 1.029 430 T CB 1.786 70.626 68.868 -0.047 0.000 1.094 430 T HN -0.055 nan 8.240 nan 0.000 0.515 431 K N 0.171 120.545 120.400 -0.043 0.000 2.486 431 K HA 0.204 4.524 4.320 0.000 0.000 0.194 431 K C 1.407 177.986 176.600 -0.035 0.000 1.033 431 K CA 0.514 56.779 56.287 -0.037 0.000 1.004 431 K CB -0.372 32.108 32.500 -0.033 0.000 0.798 431 K HN 1.037 nan 8.250 nan 0.000 0.495 432 G N 2.510 111.287 108.800 -0.039 0.000 2.176 432 G HA2 -0.282 3.678 3.960 0.000 0.000 0.252 432 G HA3 -0.282 3.678 3.960 0.000 0.000 0.252 432 G C -0.266 174.613 174.900 -0.036 0.000 1.024 432 G CA 0.228 45.303 45.100 -0.040 0.000 0.755 432 G HN 0.329 nan 8.290 nan 0.000 0.507 433 K N 0.893 121.273 120.400 -0.033 0.000 2.800 433 K HA 0.275 4.595 4.320 0.000 0.000 0.185 433 K C -2.614 173.970 176.600 -0.026 0.000 1.082 433 K CA -1.550 54.721 56.287 -0.028 0.000 0.978 433 K CB 2.107 34.592 32.500 -0.024 0.000 1.364 433 K HN 0.262 nan 8.250 nan 0.000 0.592 434 P HA -0.006 nan 4.420 nan 0.000 0.275 434 P C -0.766 176.523 177.300 -0.018 0.000 1.227 434 P CA 0.143 63.230 63.100 -0.022 0.000 0.781 434 P CB 0.839 32.525 31.700 -0.023 0.000 0.906 435 E N 0.635 120.826 120.200 -0.014 0.000 2.413 435 E HA 0.408 4.758 4.350 0.000 0.000 0.277 435 E C -1.282 175.311 176.600 -0.011 0.000 0.958 435 E CA -1.238 55.152 56.400 -0.016 0.000 0.779 435 E CB 1.267 30.956 29.700 -0.019 0.000 1.278 435 E HN -0.001 nan 8.360 nan 0.000 0.456 436 V N 2.243 122.148 119.914 -0.015 0.000 2.521 436 V HA 0.056 4.176 4.120 0.000 0.000 0.286 436 V C 1.159 177.254 176.094 0.001 0.000 1.034 436 V CA 1.037 63.333 62.300 -0.007 0.000 1.045 436 V CB 0.756 32.570 31.823 -0.015 0.000 0.974 436 V HN 0.994 nan 8.190 nan 0.000 0.480 437 T N -0.056 114.503 114.554 0.008 0.000 2.969 437 T HA 0.247 4.597 4.350 0.000 0.000 0.250 437 T C 0.098 174.809 174.700 0.017 0.000 1.021 437 T CA -0.064 62.043 62.100 0.012 0.000 1.003 437 T CB 0.237 69.110 68.868 0.008 0.000 1.040 437 T HN 0.625 nan 8.240 nan 0.000 0.492 438 D N 0.249 120.660 120.400 0.018 0.000 2.934 438 D HA 0.602 5.242 4.640 0.000 0.000 0.230 438 D C -1.561 174.752 176.300 0.022 0.000 1.204 438 D CA -0.462 53.550 54.000 0.020 0.000 0.873 438 D CB 2.307 43.116 40.800 0.016 0.000 1.645 438 D HN 0.138 nan 8.370 nan 0.000 0.502 439 L N 1.903 123.142 121.223 0.027 0.000 2.343 439 L HA 0.575 4.915 4.340 0.000 0.000 0.278 439 L C -0.955 175.927 176.870 0.019 0.000 0.996 439 L CA -0.949 53.907 54.840 0.027 0.000 0.831 439 L CB 1.711 43.795 42.059 0.042 0.000 1.232 439 L HN 0.218 nan 8.230 nan 0.000 0.413 440 V N 3.857 123.779 119.914 0.014 0.000 2.266 440 V HA 0.282 4.402 4.120 0.000 0.000 0.266 440 V C -2.164 173.934 176.094 0.007 0.000 1.036 440 V CA -1.435 60.871 62.300 0.010 0.000 0.828 440 V CB 0.735 32.564 31.823 0.009 0.000 1.081 440 V HN 0.536 nan 8.190 nan 0.000 0.449 441 P HA 0.279 nan 4.420 nan 0.000 0.275 441 P C 0.939 178.241 177.300 0.003 0.000 1.227 441 P CA -0.208 62.894 63.100 0.004 0.000 0.781 441 P CB 1.896 33.599 31.700 0.004 0.000 0.906 442 L N 1.786 123.010 121.223 0.002 0.000 2.156 442 L HA -0.126 4.214 4.340 0.000 0.000 0.208 442 L C 1.719 178.589 176.870 0.001 0.000 1.095 442 L CA 1.331 56.172 54.840 0.002 0.000 0.770 442 L CB -0.689 41.371 42.059 0.002 0.000 0.914 442 L HN 0.354 nan 8.230 nan 0.000 0.439 443 N N 0.037 118.738 118.700 0.001 0.000 2.376 443 N HA -0.021 4.719 4.740 0.000 0.000 0.177 443 N C 1.543 177.052 175.510 -0.001 0.000 1.024 443 N CA 1.191 54.240 53.050 -0.000 0.000 0.893 443 N CB 0.188 38.674 38.487 -0.001 0.000 0.980 443 N HN 0.360 nan 8.380 nan 0.000 0.439 444 G N 0.003 108.803 108.800 -0.000 0.000 2.194 444 G HA2 -0.231 3.729 3.960 0.000 0.000 0.236 444 G HA3 -0.231 3.729 3.960 0.000 0.000 0.236 444 G C -0.304 174.595 174.900 -0.003 0.000 0.987 444 G CA 0.065 45.164 45.100 -0.001 0.000 0.635 444 G HN 0.363 nan 8.290 nan 0.000 0.520 445 D N 1.171 121.570 120.400 -0.001 0.000 2.453 445 D HA 0.353 4.993 4.640 0.000 0.000 0.223 445 D C 1.476 177.778 176.300 0.003 0.000 1.183 445 D CA -0.135 53.864 54.000 -0.001 0.000 0.933 445 D CB 0.271 41.070 40.800 -0.001 0.000 1.038 445 D HN 0.554 nan 8.370 nan 0.000 0.513 446 E N 2.044 122.246 120.200 0.003 0.000 2.072 446 E HA -0.160 4.190 4.350 0.000 0.000 0.191 446 E C 1.752 178.368 176.600 0.027 0.000 0.985 446 E CA 0.508 56.917 56.400 0.014 0.000 0.801 446 E CB 0.342 30.048 29.700 0.010 0.000 0.750 446 E HN 0.356 nan 8.360 nan 0.000 0.452 447 R N 0.744 121.255 120.500 0.018 0.000 2.115 447 R HA -0.166 4.174 4.340 0.000 0.000 0.230 447 R C 2.065 178.382 176.300 0.029 0.000 1.111 447 R CA 1.273 57.392 56.100 0.033 0.000 0.976 447 R CB 0.101 30.408 30.300 0.012 0.000 0.870 447 R HN -0.019 nan 8.270 nan 0.000 0.445 448 E N 0.227 120.436 120.200 0.015 0.000 2.158 448 E HA -0.123 4.227 4.350 0.000 0.000 0.191 448 E C 1.704 178.309 176.600 0.008 0.000 0.982 448 E CA 0.495 56.901 56.400 0.010 0.000 0.823 448 E CB -0.105 29.597 29.700 0.004 0.000 0.766 448 E HN 0.199 nan 8.360 nan 0.000 0.468 449 L N 0.255 121.484 121.223 0.010 0.000 2.012 449 L HA -0.112 4.228 4.340 0.000 0.000 0.210 449 L C 2.173 179.049 176.870 0.010 0.000 1.073 449 L CA 1.643 56.487 54.840 0.007 0.000 0.748 449 L CB -0.543 41.521 42.059 0.009 0.000 0.891 449 L HN 0.280 nan 8.230 nan 0.000 0.431 450 L N -0.619 120.618 121.223 0.024 0.000 2.046 450 L HA -0.255 4.085 4.340 0.000 0.000 0.208 450 L C 2.877 179.756 176.870 0.015 0.000 1.077 450 L CA 1.721 56.577 54.840 0.026 0.000 0.747 450 L CB -0.355 41.741 42.059 0.062 0.000 0.896 450 L HN 0.389 nan 8.230 nan 0.000 0.432 451 R N -0.336 120.175 120.500 0.018 0.000 2.083 451 R HA -0.243 4.097 4.340 0.000 0.000 0.237 451 R C 2.298 178.597 176.300 -0.001 0.000 1.137 451 R CA 1.768 57.874 56.100 0.010 0.000 0.951 451 R CB -0.321 29.986 30.300 0.011 0.000 0.851 451 R HN 0.235 nan 8.270 nan 0.000 0.434 452 L N 0.638 121.858 121.223 -0.004 0.000 2.017 452 L HA -0.082 4.258 4.340 0.000 0.000 0.208 452 L C 2.467 179.325 176.870 -0.019 0.000 1.073 452 L CA 2.140 56.972 54.840 -0.014 0.000 0.745 452 L CB -0.708 41.342 42.059 -0.016 0.000 0.894 452 L HN 0.321 nan 8.230 nan 0.000 0.432 453 A N -0.982 121.828 122.820 -0.017 0.000 1.902 453 A HA -0.146 4.174 4.320 0.000 0.000 0.217 453 A C 2.419 179.992 177.584 -0.020 0.000 1.181 453 A CA 1.744 53.768 52.037 -0.022 0.000 0.623 453 A CB -1.026 17.964 19.000 -0.017 0.000 0.818 453 A HN 0.476 nan 8.150 nan 0.000 0.443 454 A N -0.183 122.629 122.820 -0.014 0.000 1.972 454 A HA -0.051 4.269 4.320 0.000 0.000 0.219 454 A C 2.084 179.660 177.584 -0.013 0.000 1.169 454 A CA 1.451 53.480 52.037 -0.013 0.000 0.635 454 A CB -0.572 18.421 19.000 -0.011 0.000 0.810 454 A HN 0.510 nan 8.150 nan 0.000 0.446 455 I N -0.359 120.203 120.570 -0.014 0.000 2.252 455 I HA -0.252 3.918 4.170 0.000 0.000 0.245 455 I C 2.913 179.019 176.117 -0.019 0.000 1.102 455 I CA 1.113 62.405 61.300 -0.014 0.000 1.385 455 I CB -0.271 37.720 38.000 -0.014 0.000 1.064 455 I HN 0.338 nan 8.210 nan 0.000 0.414 456 A N -0.007 122.797 122.820 -0.027 0.000 1.968 456 A HA -0.123 4.197 4.320 0.000 0.000 0.217 456 A C 2.127 179.694 177.584 -0.028 0.000 1.169 456 A CA 1.248 53.265 52.037 -0.035 0.000 0.638 456 A CB -0.263 18.706 19.000 -0.052 0.000 0.812 456 A HN 0.330 nan 8.150 nan 0.000 0.446 457 E N -0.602 119.585 120.200 -0.022 0.000 2.442 457 E HA -0.058 4.292 4.350 0.000 0.000 0.195 457 E C 1.873 178.471 176.600 -0.004 0.000 1.030 457 E CA 0.336 56.729 56.400 -0.013 0.000 0.869 457 E CB -0.126 29.569 29.700 -0.009 0.000 0.857 457 E HN 0.530 nan 8.360 nan 0.000 0.505 458 R N 2.052 122.548 120.500 -0.007 0.000 2.140 458 R HA -0.167 4.173 4.340 0.000 0.000 0.250 458 R C 1.866 178.166 176.300 0.001 0.000 1.150 458 R CA 1.796 57.894 56.100 -0.004 0.000 0.966 458 R CB -0.177 30.119 30.300 -0.005 0.000 0.869 458 R HN 0.041 nan 8.270 nan 0.000 0.445 459 R N -0.388 120.113 120.500 0.002 0.000 2.246 459 R HA 0.137 4.477 4.340 0.000 0.000 0.199 459 R C 0.621 176.929 176.300 0.013 0.000 0.984 459 R CA 0.501 56.605 56.100 0.006 0.000 1.015 459 R CB 0.057 30.360 30.300 0.005 0.000 0.930 459 R HN 0.101 nan 8.270 nan 0.000 0.475 460 S N 0.933 116.644 115.700 0.018 0.000 2.565 460 S HA -0.013 4.457 4.470 0.000 0.000 0.276 460 S C 0.829 175.457 174.600 0.046 0.000 1.326 460 S CA -0.411 57.810 58.200 0.035 0.000 1.045 460 S CB 1.496 64.719 63.200 0.040 0.000 0.918 460 S HN 0.298 nan 8.310 nan 0.000 0.505 461 E N 2.332 122.565 120.200 0.055 0.000 2.489 461 E HA -0.018 4.332 4.350 0.000 0.000 0.193 461 E C 0.309 176.938 176.600 0.048 0.000 1.057 461 E CA -0.121 56.302 56.400 0.039 0.000 0.866 461 E CB 0.070 29.785 29.700 0.026 0.000 0.916 461 E HN 0.766 nan 8.360 nan 0.000 0.500 462 H N 0.534 119.599 119.070 -0.009 0.000 2.732 462 H HA 0.027 4.583 4.556 0.000 0.000 0.351 462 H C -1.764 173.557 175.328 -0.013 0.000 1.090 462 H CA -1.398 54.643 56.048 -0.011 0.000 1.431 462 H CB 1.513 31.268 29.762 -0.012 0.000 1.447 462 H HN 0.012 nan 8.280 nan 0.000 0.582 463 P HA -0.190 nan 4.420 nan 0.000 0.216 463 P C 1.618 178.948 177.300 0.051 0.000 1.154 463 P CA 1.435 64.460 63.100 -0.125 0.000 0.865 463 P CB 0.172 31.737 31.700 -0.223 0.000 0.789 464 I N -0.976 119.759 120.570 0.275 0.000 2.226 464 I HA -0.262 3.908 4.170 0.000 0.000 0.245 464 I C 2.355 178.533 176.117 0.103 0.000 1.100 464 I CA 1.563 62.976 61.300 0.187 0.000 1.374 464 I CB -0.816 37.290 38.000 0.176 0.000 1.057 464 I HN -0.077 nan 8.210 nan 0.000 0.413 465 A N 0.358 123.253 122.820 0.125 0.000 1.873 465 A HA -0.265 4.056 4.320 0.000 0.000 0.215 465 A C 2.340 179.943 177.584 0.031 0.000 1.186 465 A CA 1.866 53.938 52.037 0.058 0.000 0.616 465 A CB -0.719 18.320 19.000 0.065 0.000 0.823 465 A HN 0.512 nan 8.150 nan 0.000 0.442 466 E N 0.118 120.336 120.200 0.030 0.000 2.097 466 E HA -0.207 4.143 4.350 0.000 0.000 0.196 466 E C 2.089 178.686 176.600 -0.006 0.000 1.000 466 E CA 1.380 57.782 56.400 0.004 0.000 0.804 466 E CB -0.299 29.396 29.700 -0.008 0.000 0.740 466 E HN 0.516 nan 8.360 nan 0.000 0.454 467 A N 1.058 123.878 122.820 -0.001 0.000 1.877 467 A HA -0.147 4.173 4.320 0.000 0.000 0.216 467 A C 2.218 179.788 177.584 -0.022 0.000 1.186 467 A CA 1.501 53.531 52.037 -0.012 0.000 0.620 467 A CB -0.630 18.368 19.000 -0.002 0.000 0.822 467 A HN 0.349 nan 8.150 nan 0.000 0.443 468 I N -0.462 120.101 120.570 -0.012 0.000 2.179 468 I HA -0.215 3.955 4.170 0.000 0.000 0.242 468 I C 2.384 178.482 176.117 -0.033 0.000 1.088 468 I CA 1.205 62.492 61.300 -0.021 0.000 1.357 468 I CB -0.380 37.614 38.000 -0.010 0.000 1.051 468 I HN 0.154 nan 8.210 nan 0.000 0.409 469 V N 1.020 120.920 119.914 -0.023 0.000 2.287 469 V HA -0.340 3.780 4.120 0.000 0.000 0.248 469 V C 2.538 178.608 176.094 -0.041 0.000 1.053 469 V CA 2.068 64.352 62.300 -0.026 0.000 1.027 469 V CB -0.762 31.052 31.823 -0.015 0.000 0.646 469 V HN 0.427 nan 8.190 nan 0.000 0.447 470 K N 0.228 120.603 120.400 -0.043 0.000 2.063 470 K HA -0.299 4.021 4.320 0.000 0.000 0.208 470 K C 2.258 178.800 176.600 -0.096 0.000 1.048 470 K CA 2.021 58.275 56.287 -0.055 0.000 0.928 470 K CB -0.121 32.351 32.500 -0.046 0.000 0.713 470 K HN 0.268 nan 8.250 nan 0.000 0.442 471 K N 0.694 121.022 120.400 -0.120 0.000 2.057 471 K HA -0.025 4.295 4.320 0.000 0.000 0.206 471 K C 1.737 178.154 176.600 -0.304 0.000 1.050 471 K CA 1.576 57.725 56.287 -0.229 0.000 0.935 471 K CB -0.491 31.902 32.500 -0.179 0.000 0.715 471 K HN 0.234 nan 8.250 nan 0.000 0.439 472 A N 0.488 123.218 122.820 -0.150 0.000 1.972 472 A HA -0.097 4.223 4.320 0.000 0.000 0.219 472 A C 2.120 179.669 177.584 -0.059 0.000 1.169 472 A CA 1.521 53.510 52.037 -0.081 0.000 0.635 472 A CB -0.630 18.352 19.000 -0.031 0.000 0.810 472 A HN 0.366 nan 8.150 nan 0.000 0.446 473 L N -0.076 121.107 121.223 -0.067 0.000 2.056 473 L HA -0.109 4.231 4.340 0.000 0.000 0.207 473 L C 2.118 178.965 176.870 -0.039 0.000 1.078 473 L CA 2.291 57.107 54.840 -0.040 0.000 0.749 473 L CB -0.469 41.568 42.059 -0.036 0.000 0.901 473 L HN 0.488 nan 8.230 nan 0.000 0.433 474 E N -1.317 118.826 120.200 -0.095 0.000 2.150 474 E HA -0.202 4.148 4.350 0.000 0.000 0.193 474 E C 1.392 178.019 176.600 0.045 0.000 0.985 474 E CA 1.365 57.722 56.400 -0.071 0.000 0.814 474 E CB -0.148 29.464 29.700 -0.147 0.000 0.752 474 E HN 0.712 nan 8.360 nan 0.000 0.466 475 H N -1.178 117.891 119.070 -0.002 0.000 2.526 475 H HA 0.202 4.758 4.556 0.000 0.000 0.274 475 H C 0.875 176.202 175.328 -0.002 0.000 0.999 475 H CA -0.197 55.849 56.048 -0.002 0.000 1.157 475 H CB 0.729 30.490 29.762 -0.002 0.000 1.407 475 H HN 0.238 nan 8.280 nan 0.000 0.568 476 G N 1.806 110.663 108.800 0.095 0.000 2.249 476 G HA2 -0.310 3.650 3.960 0.000 0.000 0.273 476 G HA3 -0.310 3.650 3.960 0.000 0.000 0.273 476 G C 0.086 175.013 174.900 0.045 0.000 1.036 476 G CA -0.025 45.107 45.100 0.052 0.000 0.824 476 G HN 0.386 nan 8.290 nan 0.000 0.504 477 I N 0.817 121.417 120.570 0.049 0.000 2.452 477 I HA 0.131 4.301 4.170 0.000 0.000 0.287 477 I C 0.887 177.015 176.117 0.019 0.000 1.079 477 I CA 0.009 61.331 61.300 0.037 0.000 1.387 477 I CB 0.557 38.583 38.000 0.043 0.000 1.404 477 I HN 0.193 nan 8.210 nan 0.000 0.522 478 E N 6.252 126.461 120.200 0.015 0.000 2.257 478 E HA 0.206 4.556 4.350 0.000 0.000 0.278 478 E C -0.793 175.811 176.600 0.006 0.000 1.049 478 E CA -0.593 55.812 56.400 0.009 0.000 0.876 478 E CB 0.889 30.593 29.700 0.008 0.000 1.035 478 E HN 0.323 nan 8.360 nan 0.000 0.419 479 L N 2.198 123.423 121.223 0.003 0.000 2.395 479 L HA 0.249 4.589 4.340 0.000 0.000 0.269 479 L C 0.954 177.824 176.870 -0.000 0.000 1.133 479 L CA 0.246 55.086 54.840 0.000 0.000 0.812 479 L CB 1.018 43.076 42.059 -0.002 0.000 1.125 479 L HN 0.538 nan 8.230 nan 0.000 0.452 480 G N 1.281 110.080 108.800 -0.002 0.000 2.365 480 G HA2 0.180 4.140 3.960 0.000 0.000 0.249 480 G HA3 0.180 4.140 3.960 0.000 0.000 0.249 480 G C -0.231 174.668 174.900 -0.003 0.000 1.288 480 G CA -0.493 44.605 45.100 -0.003 0.000 0.887 480 G HN 0.701 nan 8.290 nan 0.000 0.524 481 E N 2.335 122.534 120.200 -0.002 0.000 2.760 481 E HA -0.052 4.298 4.350 0.000 0.000 0.268 481 E C -1.870 174.729 176.600 -0.002 0.000 0.935 481 E CA -0.390 56.009 56.400 -0.001 0.000 0.960 481 E CB 0.164 29.863 29.700 -0.001 0.000 0.931 481 E HN 0.265 nan 8.360 nan 0.000 0.483 482 P HA -0.161 nan 4.420 nan 0.000 0.252 482 P C -0.724 176.575 177.300 -0.002 0.000 1.147 482 P CA 1.000 64.099 63.100 -0.002 0.000 0.779 482 P CB 0.282 31.982 31.700 -0.000 0.000 0.733 483 E N 2.209 122.407 120.200 -0.004 0.000 2.250 483 E HA 0.188 4.538 4.350 0.000 0.000 0.269 483 E C 0.073 176.671 176.600 -0.003 0.000 1.018 483 E CA -1.121 55.276 56.400 -0.004 0.000 0.873 483 E CB 0.987 30.682 29.700 -0.009 0.000 1.134 483 E HN 0.089 nan 8.360 nan 0.000 0.403 484 K N 1.594 121.993 120.400 -0.000 0.000 2.402 484 K HA 0.101 4.421 4.320 0.000 0.000 0.285 484 K C -1.318 175.282 176.600 0.001 0.000 1.054 484 K CA 0.091 56.379 56.287 0.003 0.000 1.001 484 K CB 0.100 32.604 32.500 0.007 0.000 0.946 484 K HN 0.123 nan 8.250 nan 0.000 0.473 485 V N 4.896 124.810 119.914 0.001 0.000 2.487 485 V HA 0.301 4.421 4.120 0.000 0.000 0.298 485 V C -0.313 175.785 176.094 0.006 0.000 1.028 485 V CA -0.849 61.449 62.300 -0.003 0.000 0.860 485 V CB 1.462 33.280 31.823 -0.009 0.000 0.991 485 V HN 0.829 nan 8.190 nan 0.000 0.427 486 E N 3.505 123.712 120.200 0.012 0.000 2.191 486 E HA 0.631 4.981 4.350 0.000 0.000 0.278 486 E C -1.473 175.140 176.600 0.021 0.000 0.972 486 E CA -0.510 55.907 56.400 0.027 0.000 0.804 486 E CB 2.032 31.764 29.700 0.053 0.000 1.110 486 E HN 0.472 nan 8.360 nan 0.000 0.394 487 V N 5.831 125.759 119.914 0.023 0.000 2.435 487 V HA 0.384 4.504 4.120 0.000 0.000 0.290 487 V C -0.045 176.065 176.094 0.027 0.000 1.030 487 V CA -0.588 61.720 62.300 0.013 0.000 0.881 487 V CB 1.361 33.190 31.823 0.010 0.000 0.983 487 V HN 0.609 nan 8.190 nan 0.000 0.445 488 I N 3.885 124.469 120.570 0.023 0.000 2.382 488 I HA 0.537 4.707 4.170 0.000 0.000 0.285 488 I C 0.658 176.776 176.117 0.002 0.000 1.007 488 I CA -0.640 60.680 61.300 0.033 0.000 1.142 488 I CB 1.664 39.708 38.000 0.073 0.000 1.289 488 I HN 0.692 nan 8.210 nan 0.000 0.453 489 A N 4.531 127.350 122.820 -0.002 0.000 2.567 489 A HA 0.398 4.718 4.320 0.000 0.000 0.240 489 A C 1.380 178.938 177.584 -0.043 0.000 1.053 489 A CA 0.843 52.861 52.037 -0.031 0.000 0.755 489 A CB -0.363 18.609 19.000 -0.047 0.000 0.978 489 A HN 1.317 nan 8.150 nan 0.000 0.507 490 G N 1.735 110.500 108.800 -0.059 0.000 2.155 490 G HA2 -0.257 3.703 3.960 0.000 0.000 0.257 490 G HA3 -0.257 3.703 3.960 0.000 0.000 0.257 490 G C 0.361 175.236 174.900 -0.042 0.000 0.983 490 G CA 1.015 46.083 45.100 -0.055 0.000 0.676 490 G HN 0.846 nan 8.290 nan 0.000 0.528 491 E N -1.873 118.300 120.200 -0.044 0.000 3.203 491 E HA 0.472 4.822 4.350 0.000 0.000 0.200 491 E C 1.205 177.777 176.600 -0.046 0.000 1.089 491 E CA 0.352 56.739 56.400 -0.021 0.000 1.430 491 E CB 1.047 30.762 29.700 0.025 0.000 1.328 491 E HN 1.190 nan 8.360 nan 0.000 0.580 492 G N 0.792 109.556 108.800 -0.059 0.000 2.356 492 G HA2 0.228 4.188 3.960 0.000 0.000 0.266 492 G HA3 0.228 4.188 3.960 0.000 0.000 0.266 492 G C -1.513 173.348 174.900 -0.065 0.000 1.312 492 G CA -0.363 44.684 45.100 -0.088 0.000 0.922 492 G HN 0.388 nan 8.290 nan 0.000 0.480 493 V N -2.299 117.569 119.914 -0.077 0.000 2.815 493 V HA 0.935 5.055 4.120 0.000 0.000 0.314 493 V C -0.387 175.647 176.094 -0.100 0.000 1.064 493 V CA -1.095 61.166 62.300 -0.065 0.000 0.952 493 V CB 1.645 33.434 31.823 -0.057 0.000 1.020 493 V HN 1.238 nan 8.190 nan 0.000 0.439 494 V N 2.542 122.406 119.914 -0.083 0.000 2.524 494 V HA 0.891 5.011 4.120 0.000 0.000 0.297 494 V C 0.390 176.438 176.094 -0.078 0.000 1.035 494 V CA 0.350 62.570 62.300 -0.134 0.000 0.867 494 V CB 0.888 32.647 31.823 -0.106 0.000 1.004 494 V HN 1.486 nan 8.190 nan 0.000 0.426 495 A N 2.798 125.563 122.820 -0.093 0.000 2.468 495 A HA 0.745 5.065 4.320 0.000 0.000 0.270 495 A C -0.347 177.206 177.584 -0.052 0.000 1.217 495 A CA -0.640 51.365 52.037 -0.054 0.000 0.908 495 A CB 0.622 19.595 19.000 -0.045 0.000 1.423 495 A HN 0.660 nan 8.150 nan 0.000 0.459 496 D N 0.720 121.102 120.400 -0.030 0.000 2.380 496 D HA 0.373 5.013 4.640 0.000 0.000 0.270 496 D C 1.210 177.491 176.300 -0.032 0.000 1.363 496 D CA 1.960 55.948 54.000 -0.021 0.000 1.057 496 D CB -0.214 40.581 40.800 -0.009 0.000 1.096 496 D HN 1.144 nan 8.370 nan 0.000 0.524 497 G N 2.684 111.457 108.800 -0.044 0.000 2.148 497 G HA2 -0.276 3.684 3.960 0.000 0.000 0.254 497 G HA3 -0.276 3.684 3.960 0.000 0.000 0.254 497 G C 0.398 175.253 174.900 -0.075 0.000 0.981 497 G CA -0.048 45.022 45.100 -0.051 0.000 0.670 497 G HN 0.535 nan 8.290 nan 0.000 0.528 498 I N -0.371 120.140 120.570 -0.098 0.000 2.465 498 I HA 0.691 4.861 4.170 0.000 0.000 0.291 498 I C -0.602 175.415 176.117 -0.166 0.000 1.014 498 I CA -1.221 60.015 61.300 -0.106 0.000 1.093 498 I CB 1.929 39.886 38.000 -0.072 0.000 1.267 498 I HN -0.039 nan 8.210 nan 0.000 0.431 499 L N 6.959 128.081 121.223 -0.169 0.000 2.438 499 L HA 0.592 4.932 4.340 0.000 0.000 0.270 499 L C -0.885 175.905 176.870 -0.133 0.000 0.972 499 L CA -0.489 54.220 54.840 -0.218 0.000 0.831 499 L CB 2.126 44.010 42.059 -0.292 0.000 1.273 499 L HN 0.280 nan 8.230 nan 0.000 0.405 500 V N 3.564 123.408 119.914 -0.116 0.000 2.409 500 V HA 1.009 5.129 4.120 0.000 0.000 0.290 500 V C 0.238 176.286 176.094 -0.078 0.000 1.017 500 V CA 0.037 62.290 62.300 -0.080 0.000 0.841 500 V CB 0.922 32.706 31.823 -0.065 0.000 1.003 500 V HN 0.930 nan 8.190 nan 0.000 0.426 501 G N 4.337 113.100 108.800 -0.060 0.000 2.335 501 G HA2 0.315 4.275 3.960 0.000 0.000 0.291 501 G HA3 0.315 4.275 3.960 0.000 0.000 0.291 501 G C -1.303 173.579 174.900 -0.030 0.000 1.261 501 G CA -0.402 44.665 45.100 -0.054 0.000 0.871 501 G HN 0.794 nan 8.290 nan 0.000 0.491 502 N N -0.281 118.406 118.700 -0.020 0.000 2.418 502 N HA 0.335 5.075 4.740 0.000 0.000 0.283 502 N C 0.980 176.498 175.510 0.015 0.000 1.267 502 N CA -0.361 52.688 53.050 -0.003 0.000 0.975 502 N CB 0.821 39.306 38.487 -0.003 0.000 1.167 502 N HN 0.557 nan 8.380 nan 0.000 0.581 503 K N -0.610 119.804 120.400 0.023 0.000 2.209 503 K HA -0.025 4.295 4.320 0.000 0.000 0.204 503 K C 1.779 178.404 176.600 0.042 0.000 1.048 503 K CA 1.003 57.309 56.287 0.033 0.000 0.940 503 K CB -0.079 32.441 32.500 0.034 0.000 0.729 503 K HN 0.402 nan 8.250 nan 0.000 0.451 504 R N 0.342 120.865 120.500 0.039 0.000 2.096 504 R HA -0.139 4.201 4.340 0.000 0.000 0.235 504 R C 2.287 178.630 176.300 0.071 0.000 1.127 504 R CA 1.011 57.138 56.100 0.045 0.000 0.968 504 R CB -0.343 29.977 30.300 0.033 0.000 0.861 504 R HN 0.109 nan 8.270 nan 0.000 0.440 505 L N 0.541 121.810 121.223 0.077 0.000 2.056 505 L HA -0.130 4.210 4.340 0.000 0.000 0.207 505 L C 2.118 179.107 176.870 0.199 0.000 1.078 505 L CA 1.691 56.615 54.840 0.139 0.000 0.749 505 L CB -0.218 41.882 42.059 0.068 0.000 0.901 505 L HN 0.102 nan 8.230 nan 0.000 0.433 506 M N -0.778 118.887 119.600 0.110 0.000 2.117 506 M HA -0.203 4.277 4.480 0.000 0.000 0.262 506 M C 2.227 178.605 176.300 0.130 0.000 1.065 506 M CA 1.558 56.922 55.300 0.106 0.000 1.114 506 M CB -1.363 31.270 32.600 0.054 0.000 1.361 506 M HN 0.428 nan 8.290 nan 0.000 0.408 507 E N 0.469 120.725 120.200 0.094 0.000 2.110 507 E HA -0.223 4.127 4.350 0.000 0.000 0.193 507 E C 1.218 177.851 176.600 0.055 0.000 0.988 507 E CA 1.299 57.738 56.400 0.065 0.000 0.804 507 E CB 0.081 29.806 29.700 0.042 0.000 0.745 507 E HN 0.365 nan 8.360 nan 0.000 0.458 508 D N -0.769 119.675 120.400 0.073 0.000 2.218 508 D HA -0.136 4.505 4.640 0.000 0.000 0.204 508 D C 0.744 176.918 176.300 -0.211 0.000 0.976 508 D CA 0.917 54.888 54.000 -0.048 0.000 0.853 508 D CB -0.040 40.747 40.800 -0.021 0.000 0.939 508 D HN 0.213 nan 8.370 nan 0.000 0.481 509 F N -1.214 118.735 119.950 -0.001 0.000 2.661 509 F HA 0.312 4.839 4.527 0.000 0.000 0.306 509 F C 1.630 177.430 175.800 0.000 0.000 1.094 509 F CA 0.023 58.022 58.000 -0.001 0.000 1.254 509 F CB 0.719 39.718 39.000 -0.002 0.000 1.040 509 F HN -0.070 nan 8.300 nan 0.000 0.562 510 G N 1.237 110.107 108.800 0.117 0.000 2.198 510 G HA2 -0.259 3.701 3.960 0.000 0.000 0.260 510 G HA3 -0.259 3.701 3.960 0.000 0.000 0.260 510 G C -0.088 174.858 174.900 0.078 0.000 1.025 510 G CA 0.148 45.291 45.100 0.072 0.000 0.769 510 G HN 0.145 nan 8.290 nan 0.000 0.507 511 V N 0.752 120.723 119.914 0.095 0.000 2.432 511 V HA 0.630 4.750 4.120 0.000 0.000 0.271 511 V C 1.041 177.162 176.094 0.045 0.000 1.046 511 V CA -0.209 62.130 62.300 0.065 0.000 0.945 511 V CB 1.237 33.095 31.823 0.059 0.000 0.992 511 V HN 1.067 nan 8.190 nan 0.000 0.471 512 A N 5.562 128.402 122.820 0.032 0.000 2.454 512 A HA 0.554 4.874 4.320 0.000 0.000 0.260 512 A C -0.272 177.325 177.584 0.021 0.000 1.106 512 A CA -0.171 51.881 52.037 0.025 0.000 0.780 512 A CB 0.286 19.298 19.000 0.020 0.000 1.044 512 A HN 0.698 nan 8.150 nan 0.000 0.498 513 V N 3.984 123.911 119.914 0.021 0.000 2.350 513 V HA 0.340 4.460 4.120 0.000 0.000 0.285 513 V C 0.626 176.729 176.094 0.016 0.000 1.014 513 V CA -0.236 62.075 62.300 0.018 0.000 0.831 513 V CB 1.122 32.958 31.823 0.021 0.000 1.000 513 V HN 1.087 nan 8.190 nan 0.000 0.433 514 S N 3.031 118.739 115.700 0.013 0.000 2.593 514 S HA 0.174 4.644 4.470 0.000 0.000 0.269 514 S C 1.011 175.618 174.600 0.012 0.000 1.334 514 S CA -0.127 58.080 58.200 0.012 0.000 1.015 514 S CB 0.386 63.592 63.200 0.010 0.000 0.912 514 S HN 0.703 nan 8.310 nan 0.000 0.541 515 N N 0.926 119.633 118.700 0.011 0.000 2.094 515 N HA -0.215 4.525 4.740 0.000 0.000 0.191 515 N C 1.843 177.360 175.510 0.011 0.000 1.023 515 N CA 1.498 54.554 53.050 0.011 0.000 0.857 515 N CB -0.233 38.259 38.487 0.009 0.000 1.013 515 N HN 0.881 nan 8.380 nan 0.000 0.426 516 E N 0.899 121.105 120.200 0.009 0.000 2.077 516 E HA -0.172 4.178 4.350 0.000 0.000 0.193 516 E C 1.837 178.442 176.600 0.010 0.000 0.989 516 E CA 1.037 57.442 56.400 0.009 0.000 0.800 516 E CB 0.147 29.851 29.700 0.007 0.000 0.746 516 E HN 0.127 nan 8.360 nan 0.000 0.452 517 V N 1.110 121.030 119.914 0.010 0.000 2.307 517 V HA -0.221 3.899 4.120 0.000 0.000 0.245 517 V C 2.441 178.543 176.094 0.014 0.000 1.045 517 V CA 2.107 64.414 62.300 0.011 0.000 1.024 517 V CB -0.599 31.230 31.823 0.010 0.000 0.651 517 V HN 0.310 nan 8.190 nan 0.000 0.449 518 E N 0.579 120.788 120.200 0.015 0.000 2.085 518 E HA -0.209 4.141 4.350 0.000 0.000 0.194 518 E C 2.011 178.622 176.600 0.019 0.000 0.994 518 E CA 1.608 58.019 56.400 0.019 0.000 0.801 518 E CB -0.448 29.264 29.700 0.019 0.000 0.743 518 E HN 0.554 nan 8.360 nan 0.000 0.453 519 L N -0.284 120.949 121.223 0.016 0.000 2.056 519 L HA -0.094 4.246 4.340 0.000 0.000 0.207 519 L C 2.504 179.383 176.870 0.015 0.000 1.078 519 L CA 1.074 55.923 54.840 0.015 0.000 0.749 519 L CB -0.559 41.507 42.059 0.012 0.000 0.901 519 L HN 0.240 nan 8.230 nan 0.000 0.433 520 A N -0.331 122.497 122.820 0.014 0.000 1.933 520 A HA -0.201 4.120 4.320 0.000 0.000 0.218 520 A C 2.156 179.750 177.584 0.016 0.000 1.175 520 A CA 1.349 53.394 52.037 0.013 0.000 0.628 520 A CB -0.560 18.447 19.000 0.011 0.000 0.814 520 A HN 0.255 nan 8.150 nan 0.000 0.444 521 L N 0.172 121.406 121.223 0.017 0.000 2.012 521 L HA -0.174 4.166 4.340 0.000 0.000 0.210 521 L C 2.377 179.262 176.870 0.025 0.000 1.073 521 L CA 2.219 57.071 54.840 0.020 0.000 0.748 521 L CB -0.940 41.132 42.059 0.022 0.000 0.891 521 L HN 0.515 nan 8.230 nan 0.000 0.431 522 E N -0.966 119.250 120.200 0.027 0.000 2.110 522 E HA -0.270 4.080 4.350 0.000 0.000 0.193 522 E C 2.148 178.765 176.600 0.028 0.000 0.988 522 E CA 1.101 57.520 56.400 0.032 0.000 0.804 522 E CB -0.116 29.602 29.700 0.030 0.000 0.745 522 E HN 0.397 nan 8.360 nan 0.000 0.458 523 K N 1.170 121.583 120.400 0.022 0.000 2.032 523 K HA -0.177 4.143 4.320 0.000 0.000 0.209 523 K C 2.148 178.760 176.600 0.019 0.000 1.048 523 K CA 1.070 57.368 56.287 0.019 0.000 0.927 523 K CB -0.072 32.437 32.500 0.015 0.000 0.712 523 K HN 0.076 nan 8.250 nan 0.000 0.441 524 L N 0.879 122.113 121.223 0.019 0.000 2.027 524 L HA -0.166 4.174 4.340 0.000 0.000 0.206 524 L C 2.394 179.277 176.870 0.022 0.000 1.074 524 L CA 1.460 56.310 54.840 0.018 0.000 0.745 524 L CB -0.409 41.660 42.059 0.017 0.000 0.898 524 L HN 0.267 nan 8.230 nan 0.000 0.433 525 E N 0.092 120.308 120.200 0.027 0.000 2.118 525 E HA -0.244 4.106 4.350 0.000 0.000 0.195 525 E C 2.252 178.874 176.600 0.037 0.000 0.992 525 E CA 1.102 57.523 56.400 0.034 0.000 0.804 525 E CB -0.110 29.617 29.700 0.045 0.000 0.741 525 E HN 0.412 nan 8.360 nan 0.000 0.458 526 R N 0.792 121.313 120.500 0.035 0.000 2.237 526 R HA -0.087 4.253 4.340 0.000 0.000 0.219 526 R C 1.181 177.496 176.300 0.025 0.000 1.080 526 R CA 0.721 56.841 56.100 0.033 0.000 0.995 526 R CB -0.004 30.313 30.300 0.029 0.000 0.875 526 R HN 0.233 nan 8.270 nan 0.000 0.462 527 E N 0.346 120.558 120.200 0.021 0.000 2.403 527 E HA 0.161 4.511 4.350 0.000 0.000 0.187 527 E C -0.060 176.548 176.600 0.014 0.000 1.073 527 E CA 0.189 56.599 56.400 0.015 0.000 0.888 527 E CB 0.606 30.314 29.700 0.013 0.000 1.035 527 E HN 0.282 nan 8.360 nan 0.000 0.471 528 A N 1.572 124.403 122.820 0.018 0.000 2.734 528 A HA -0.261 4.059 4.320 0.000 0.000 0.296 528 A C -0.259 177.332 177.584 0.011 0.000 1.474 528 A CA 1.099 53.145 52.037 0.015 0.000 0.735 528 A CB -1.739 17.267 19.000 0.009 0.000 1.062 528 A HN 0.237 nan 8.150 nan 0.000 0.463 529 K N -0.541 119.867 120.400 0.015 0.000 2.395 529 K HA 0.681 5.001 4.320 0.000 0.000 0.247 529 K C -0.321 176.288 176.600 0.015 0.000 0.973 529 K CA -0.610 55.685 56.287 0.012 0.000 0.828 529 K CB 1.704 34.212 32.500 0.013 0.000 1.272 529 K HN 0.237 nan 8.250 nan 0.000 0.439 530 T N 1.374 115.937 114.554 0.015 0.000 2.733 530 T HA 0.424 4.774 4.350 0.000 0.000 0.294 530 T C -0.742 173.967 174.700 0.016 0.000 0.956 530 T CA -0.556 61.554 62.100 0.017 0.000 0.987 530 T CB 0.947 69.830 68.868 0.026 0.000 0.920 530 T HN 0.595 nan 8.240 nan 0.000 0.470 531 A N 3.552 126.380 122.820 0.014 0.000 2.287 531 A HA 0.755 5.075 4.320 0.000 0.000 0.317 531 A C 0.097 177.684 177.584 0.006 0.000 1.220 531 A CA -0.751 51.293 52.037 0.011 0.000 0.835 531 A CB 0.525 19.534 19.000 0.015 0.000 1.180 531 A HN 0.827 nan 8.150 nan 0.000 0.500 532 V N 0.854 120.768 119.914 0.000 0.000 2.815 532 V HA 0.783 4.903 4.120 0.000 0.000 0.314 532 V C -0.315 175.773 176.094 -0.009 0.000 1.064 532 V CA -0.934 61.361 62.300 -0.009 0.000 0.952 532 V CB 1.357 33.167 31.823 -0.021 0.000 1.020 532 V HN 0.653 nan 8.190 nan 0.000 0.439 533 I N 2.658 123.220 120.570 -0.013 0.000 2.385 533 I HA 0.520 4.690 4.170 0.000 0.000 0.294 533 I C -0.435 175.666 176.117 -0.026 0.000 0.988 533 I CA -0.745 60.547 61.300 -0.013 0.000 1.265 533 I CB 1.828 39.824 38.000 -0.007 0.000 1.388 533 I HN 0.433 nan 8.210 nan 0.000 0.480 534 V N 5.545 125.444 119.914 -0.024 0.000 2.384 534 V HA 0.705 4.825 4.120 0.000 0.000 0.287 534 V C 0.172 176.246 176.094 -0.034 0.000 1.020 534 V CA -0.466 61.814 62.300 -0.033 0.000 0.850 534 V CB 1.246 33.054 31.823 -0.025 0.000 0.987 534 V HN 0.846 nan 8.190 nan 0.000 0.436 535 A N 5.407 128.197 122.820 -0.051 0.000 2.350 535 A HA 0.887 5.207 4.320 0.000 0.000 0.324 535 A C -0.382 177.169 177.584 -0.055 0.000 1.118 535 A CA -0.825 51.184 52.037 -0.047 0.000 0.783 535 A CB 1.446 20.415 19.000 -0.052 0.000 1.236 535 A HN 0.773 nan 8.150 nan 0.000 0.457 536 R N 2.154 122.632 120.500 -0.037 0.000 2.534 536 R HA 0.328 4.668 4.340 0.000 0.000 0.301 536 R C -0.684 175.600 176.300 -0.025 0.000 0.961 536 R CA -0.484 55.595 56.100 -0.035 0.000 0.871 536 R CB 0.538 30.823 30.300 -0.023 0.000 1.170 536 R HN 0.857 nan 8.270 nan 0.000 0.446 537 N N 2.700 121.384 118.700 -0.027 0.000 2.710 537 N HA -0.225 4.515 4.740 0.000 0.000 0.249 537 N C 0.559 176.068 175.510 -0.001 0.000 1.059 537 N CA 1.641 54.684 53.050 -0.011 0.000 0.720 537 N CB -1.095 37.389 38.487 -0.005 0.000 0.983 537 N HN 1.081 nan 8.380 nan 0.000 0.544 538 G N -1.871 106.926 108.800 -0.005 0.000 2.176 538 G HA2 -0.357 3.603 3.960 0.000 0.000 0.253 538 G HA3 -0.357 3.603 3.960 0.000 0.000 0.253 538 G C 0.139 175.045 174.900 0.011 0.000 0.979 538 G CA 0.625 45.734 45.100 0.015 0.000 0.641 538 G HN 0.548 nan 8.290 nan 0.000 0.530 539 R N -0.551 119.949 120.500 -0.000 0.000 2.670 539 R HA 0.645 4.985 4.340 0.000 0.000 0.289 539 R C 0.272 176.568 176.300 -0.006 0.000 0.965 539 R CA -0.611 55.490 56.100 0.001 0.000 0.899 539 R CB 1.834 32.136 30.300 0.002 0.000 1.173 539 R HN 0.172 nan 8.270 nan 0.000 0.456 540 V N 4.199 124.112 119.914 -0.002 0.000 2.540 540 V HA -0.019 4.101 4.120 0.000 0.000 0.297 540 V C 0.993 177.084 176.094 -0.006 0.000 1.024 540 V CA 0.565 62.862 62.300 -0.005 0.000 1.105 540 V CB 0.921 32.744 31.823 0.001 0.000 0.938 540 V HN 0.741 nan 8.190 nan 0.000 0.482 541 E N 2.952 123.146 120.200 -0.009 0.000 2.127 541 E HA 0.271 4.621 4.350 0.000 0.000 0.191 541 E C 0.872 177.469 176.600 -0.004 0.000 0.964 541 E CA 1.035 57.430 56.400 -0.007 0.000 0.832 541 E CB 0.883 30.576 29.700 -0.011 0.000 0.790 541 E HN 0.902 nan 8.360 nan 0.000 0.465 542 G N 0.768 109.565 108.800 -0.004 0.000 2.325 542 G HA2 0.381 4.341 3.960 0.000 0.000 0.295 542 G HA3 0.381 4.341 3.960 0.000 0.000 0.295 542 G C -1.477 173.423 174.900 -0.001 0.000 1.274 542 G CA -0.444 44.656 45.100 -0.001 0.000 0.857 542 G HN 0.074 nan 8.290 nan 0.000 0.499 543 I N -1.869 118.703 120.570 0.002 0.000 2.689 543 I HA 0.830 5.000 4.170 0.000 0.000 0.299 543 I C -0.982 175.137 176.117 0.005 0.000 1.059 543 I CA -1.346 59.956 61.300 0.003 0.000 1.055 543 I CB 2.257 40.260 38.000 0.006 0.000 1.243 543 I HN 0.421 nan 8.210 nan 0.000 0.425 544 I N 4.229 124.800 120.570 0.003 0.000 2.465 544 I HA 0.660 4.830 4.170 0.000 0.000 0.291 544 I C -0.045 176.076 176.117 0.007 0.000 1.014 544 I CA -0.699 60.604 61.300 0.006 0.000 1.093 544 I CB 2.067 40.069 38.000 0.002 0.000 1.267 544 I HN 0.818 nan 8.210 nan 0.000 0.431 545 A N 6.189 129.015 122.820 0.010 0.000 2.330 545 A HA 0.840 5.160 4.320 0.000 0.000 0.327 545 A C -0.837 176.753 177.584 0.010 0.000 1.155 545 A CA -0.497 51.547 52.037 0.011 0.000 0.803 545 A CB 1.487 20.494 19.000 0.012 0.000 1.208 545 A HN 0.445 nan 8.150 nan 0.000 0.477 546 V N 1.160 121.081 119.914 0.012 0.000 2.735 546 V HA 0.756 4.876 4.120 0.000 0.000 0.310 546 V C 0.082 176.181 176.094 0.009 0.000 1.061 546 V CA -0.367 61.940 62.300 0.011 0.000 0.913 546 V CB 2.052 33.887 31.823 0.019 0.000 1.005 546 V HN 0.950 nan 8.190 nan 0.000 0.428 547 S N 1.971 117.672 115.700 0.003 0.000 2.549 547 S HA 0.554 5.024 4.470 0.000 0.000 0.280 547 S C -1.227 173.368 174.600 -0.009 0.000 1.109 547 S CA -0.556 57.643 58.200 -0.002 0.000 0.905 547 S CB 1.846 65.045 63.200 -0.001 0.000 1.081 547 S HN 0.869 nan 8.310 nan 0.000 0.477 548 D N 0.830 121.221 120.400 -0.014 0.000 2.487 548 D HA 0.605 5.245 4.640 0.000 0.000 0.262 548 D C -0.614 175.673 176.300 -0.022 0.000 1.130 548 D CA -0.013 53.974 54.000 -0.022 0.000 1.038 548 D CB 1.921 42.703 40.800 -0.029 0.000 1.142 548 D HN 0.484 nan 8.370 nan 0.000 0.575 549 T N 0.566 115.104 114.554 -0.027 0.000 2.885 549 T HA 0.432 4.783 4.350 0.000 0.000 0.285 549 T C -0.003 174.674 174.700 -0.038 0.000 1.019 549 T CA -0.603 61.480 62.100 -0.028 0.000 1.010 549 T CB 0.923 69.776 68.868 -0.025 0.000 1.022 549 T HN 0.153 nan 8.240 nan 0.000 0.466 550 L N 2.632 123.830 121.223 -0.043 0.000 2.456 550 L HA 0.230 4.570 4.340 0.000 0.000 0.272 550 L C 0.979 177.813 176.870 -0.060 0.000 1.189 550 L CA -0.267 54.538 54.840 -0.059 0.000 0.846 550 L CB 0.250 42.270 42.059 -0.066 0.000 1.111 550 L HN 0.478 nan 8.230 nan 0.000 0.475 551 K N 2.463 122.819 120.400 -0.073 0.000 2.469 551 K HA -0.049 4.271 4.320 0.000 0.000 0.274 551 K C 0.921 177.480 176.600 -0.068 0.000 0.983 551 K CA -0.365 55.882 56.287 -0.068 0.000 0.974 551 K CB 0.615 33.068 32.500 -0.079 0.000 0.913 551 K HN 0.490 nan 8.250 nan 0.000 0.493 552 E N 0.827 120.995 120.200 -0.053 0.000 2.209 552 E HA -0.170 4.180 4.350 0.000 0.000 0.196 552 E C 1.671 178.237 176.600 -0.056 0.000 0.993 552 E CA 1.610 57.982 56.400 -0.048 0.000 0.819 552 E CB -0.123 29.556 29.700 -0.035 0.000 0.745 552 E HN 0.657 nan 8.360 nan 0.000 0.477 553 S N 0.004 115.665 115.700 -0.064 0.000 2.562 553 S HA 0.231 4.701 4.470 0.000 0.000 0.221 553 S C 2.014 176.549 174.600 -0.110 0.000 0.975 553 S CA 0.454 58.612 58.200 -0.070 0.000 0.918 553 S CB 0.263 63.429 63.200 -0.057 0.000 0.772 553 S HN 0.242 nan 8.310 nan 0.000 0.531 554 A N 2.770 125.506 122.820 -0.140 0.000 1.855 554 A HA -0.038 4.282 4.320 0.000 0.000 0.215 554 A C 2.167 179.643 177.584 -0.180 0.000 1.191 554 A CA 1.843 53.747 52.037 -0.221 0.000 0.613 554 A CB -0.845 18.023 19.000 -0.219 0.000 0.829 554 A HN 0.482 nan 8.150 nan 0.000 0.442 555 K N 0.343 120.674 120.400 -0.116 0.000 2.020 555 K HA -0.112 4.208 4.320 0.000 0.000 0.212 555 K C -0.750 175.812 176.600 -0.064 0.000 1.050 555 K CA 2.172 58.411 56.287 -0.081 0.000 0.929 555 K CB -1.170 31.297 32.500 -0.055 0.000 0.714 555 K HN 0.416 nan 8.250 nan 0.000 0.443 556 P HA -0.097 nan 4.420 nan 0.000 0.218 556 P C 0.912 178.194 177.300 -0.030 0.000 1.149 556 P CA 1.778 64.857 63.100 -0.035 0.000 0.817 556 P CB -0.115 31.568 31.700 -0.028 0.000 0.785 557 A N 0.196 122.985 122.820 -0.051 0.000 1.877 557 A HA -0.128 4.192 4.320 0.000 0.000 0.216 557 A C 2.481 180.066 177.584 0.001 0.000 1.186 557 A CA 1.981 54.002 52.037 -0.026 0.000 0.620 557 A CB -1.681 17.280 19.000 -0.065 0.000 0.822 557 A HN 0.059 nan 8.150 nan 0.000 0.443 558 V N -0.140 119.743 119.914 -0.052 0.000 2.295 558 V HA -0.327 3.793 4.120 0.000 0.000 0.246 558 V C 2.653 178.759 176.094 0.019 0.000 1.049 558 V CA 2.280 64.578 62.300 -0.003 0.000 1.024 558 V CB -0.994 30.798 31.823 -0.051 0.000 0.648 558 V HN 0.635 nan 8.190 nan 0.000 0.447 559 Q N -0.453 119.346 119.800 -0.002 0.000 2.061 559 Q HA -0.287 4.053 4.340 0.000 0.000 0.204 559 Q C 2.369 178.378 176.000 0.015 0.000 0.984 559 Q CA 2.052 57.858 55.803 0.005 0.000 0.846 559 Q CB -0.185 28.551 28.738 -0.004 0.000 0.902 559 Q HN 0.616 nan 8.270 nan 0.000 0.421 560 E N 0.414 120.623 120.200 0.016 0.000 2.072 560 E HA -0.153 4.197 4.350 0.000 0.000 0.191 560 E C 1.686 178.305 176.600 0.032 0.000 0.985 560 E CA 0.683 57.095 56.400 0.021 0.000 0.801 560 E CB -0.139 29.572 29.700 0.019 0.000 0.750 560 E HN 0.127 nan 8.360 nan 0.000 0.452 561 L N 1.061 122.314 121.223 0.050 0.000 2.012 561 L HA -0.154 4.186 4.340 0.000 0.000 0.210 561 L C 2.079 178.976 176.870 0.045 0.000 1.073 561 L CA 1.864 56.740 54.840 0.059 0.000 0.748 561 L CB -0.809 41.311 42.059 0.102 0.000 0.891 561 L HN 0.137 nan 8.230 nan 0.000 0.431 562 K N -1.132 119.294 120.400 0.043 0.000 2.097 562 K HA -0.177 4.143 4.320 0.000 0.000 0.206 562 K C 2.207 178.822 176.600 0.024 0.000 1.049 562 K CA 1.175 57.482 56.287 0.034 0.000 0.933 562 K CB -0.166 32.353 32.500 0.031 0.000 0.717 562 K HN 0.112 nan 8.250 nan 0.000 0.442 563 R N 0.642 121.155 120.500 0.021 0.000 2.120 563 R HA -0.007 4.333 4.340 0.000 0.000 0.234 563 R C 1.870 178.180 176.300 0.016 0.000 1.123 563 R CA 1.299 57.409 56.100 0.016 0.000 0.975 563 R CB -0.016 30.293 30.300 0.013 0.000 0.866 563 R HN 0.151 nan 8.270 nan 0.000 0.446 564 M N -1.093 118.518 119.600 0.019 0.000 2.659 564 M HA 0.149 4.629 4.480 0.000 0.000 0.243 564 M C 0.862 177.172 176.300 0.016 0.000 1.111 564 M CA 0.855 56.165 55.300 0.017 0.000 1.070 564 M CB 0.863 33.474 32.600 0.018 0.000 1.525 564 M HN 0.393 nan 8.290 nan 0.000 0.517 565 G N 1.634 110.445 108.800 0.018 0.000 2.136 565 G HA2 -0.235 3.725 3.960 0.000 0.000 0.242 565 G HA3 -0.235 3.725 3.960 0.000 0.000 0.242 565 G C -0.038 174.873 174.900 0.018 0.000 0.989 565 G CA -0.328 44.782 45.100 0.017 0.000 0.682 565 G HN 0.467 nan 8.290 nan 0.000 0.522 566 I N 0.549 121.132 120.570 0.022 0.000 2.359 566 I HA 0.332 4.502 4.170 0.000 0.000 0.294 566 I C 0.717 176.853 176.117 0.032 0.000 0.987 566 I CA -0.776 60.538 61.300 0.023 0.000 1.225 566 I CB 1.319 39.332 38.000 0.021 0.000 1.366 566 I HN -0.056 nan 8.210 nan 0.000 0.466 567 K N 4.667 125.085 120.400 0.030 0.000 2.326 567 K HA 0.467 4.787 4.320 0.000 0.000 0.275 567 K C -0.973 175.658 176.600 0.051 0.000 1.018 567 K CA -0.335 55.975 56.287 0.039 0.000 0.962 567 K CB 1.213 33.733 32.500 0.034 0.000 0.953 567 K HN 0.298 nan 8.250 nan 0.000 0.475 568 V N 1.692 121.650 119.914 0.074 0.000 2.588 568 V HA 0.601 4.721 4.120 0.000 0.000 0.304 568 V C 0.276 176.443 176.094 0.122 0.000 1.042 568 V CA -0.837 61.534 62.300 0.118 0.000 0.877 568 V CB 1.798 33.722 31.823 0.169 0.000 0.996 568 V HN 0.977 nan 8.190 nan 0.000 0.425 569 G N 3.030 111.914 108.800 0.141 0.000 2.730 569 G HA2 0.803 4.763 3.960 0.000 0.000 0.289 569 G HA3 0.803 4.763 3.960 0.000 0.000 0.289 569 G C -1.374 173.628 174.900 0.171 0.000 1.341 569 G CA -0.761 44.417 45.100 0.131 0.000 0.932 569 G HN 0.645 nan 8.290 nan 0.000 0.481 570 M N 0.536 120.211 119.600 0.124 0.000 2.518 570 M HA 0.766 5.246 4.480 0.000 0.000 0.300 570 M C -1.891 174.453 176.300 0.072 0.000 1.175 570 M CA -0.984 54.380 55.300 0.106 0.000 0.890 570 M CB 2.401 35.042 32.600 0.068 0.000 1.710 570 M HN 0.510 nan 8.290 nan 0.000 0.453 571 I N 2.468 123.079 120.570 0.068 0.000 2.608 571 I HA 0.701 4.871 4.170 0.000 0.000 0.295 571 I C -1.341 174.789 176.117 0.023 0.000 1.049 571 I CA -0.019 61.315 61.300 0.055 0.000 1.063 571 I CB 2.422 40.513 38.000 0.152 0.000 1.248 571 I HN 0.826 nan 8.210 nan 0.000 0.424 572 T N 2.935 117.458 114.554 -0.051 0.000 2.886 572 T HA 0.378 4.728 4.350 0.000 0.000 0.330 572 T C 0.446 175.074 174.700 -0.120 0.000 1.488 572 T CA 0.054 62.114 62.100 -0.067 0.000 1.054 572 T CB 1.395 70.216 68.868 -0.079 0.000 1.348 572 T HN 0.740 nan 8.240 nan 0.000 0.489 573 G N 1.415 110.168 108.800 -0.078 0.000 2.712 573 G HA2 0.127 4.087 3.960 0.000 0.000 0.212 573 G HA3 0.127 4.087 3.960 0.000 0.000 0.212 573 G C 0.478 175.314 174.900 -0.107 0.000 1.142 573 G CA 0.151 45.196 45.100 -0.092 0.000 0.789 573 G HN 0.686 nan 8.290 nan 0.000 0.535 574 D N 0.669 121.008 120.400 -0.101 0.000 2.414 574 D HA 0.121 4.761 4.640 0.000 0.000 0.251 574 D C 0.783 176.992 176.300 -0.152 0.000 1.252 574 D CA -0.622 53.328 54.000 -0.085 0.000 0.999 574 D CB 0.435 41.209 40.800 -0.044 0.000 1.093 574 D HN 0.302 nan 8.370 nan 0.000 0.515 575 N N -0.707 117.943 118.700 -0.084 0.000 2.482 575 N HA 0.031 4.771 4.740 0.000 0.000 0.260 575 N C 0.624 176.112 175.510 -0.036 0.000 1.236 575 N CA -0.356 52.661 53.050 -0.055 0.000 0.938 575 N CB 0.369 38.871 38.487 0.026 0.000 1.128 575 N HN 0.519 nan 8.380 nan 0.000 0.448 576 W N 0.286 121.597 121.300 0.018 0.000 2.358 576 W HA -0.023 4.638 4.660 0.000 0.000 0.303 576 W C 2.344 178.872 176.519 0.015 0.000 1.208 576 W CA 0.434 57.789 57.345 0.017 0.000 1.274 576 W CB -0.038 29.431 29.460 0.016 0.000 1.138 576 W HN 0.551 nan 8.180 nan 0.000 0.515 577 R N -0.388 120.267 120.500 0.259 0.000 2.081 577 R HA -0.168 4.172 4.340 0.000 0.000 0.235 577 R C 2.446 178.812 176.300 0.111 0.000 1.131 577 R CA 1.689 57.882 56.100 0.156 0.000 0.960 577 R CB -0.889 29.476 30.300 0.107 0.000 0.856 577 R HN 0.047 nan 8.270 nan 0.000 0.436 578 S N 0.198 115.948 115.700 0.084 0.000 2.368 578 S HA -0.094 4.376 4.470 0.000 0.000 0.224 578 S C 2.032 176.663 174.600 0.051 0.000 1.029 578 S CA 1.109 59.339 58.200 0.050 0.000 0.988 578 S CB -0.086 63.130 63.200 0.026 0.000 0.838 578 S HN 0.425 nan 8.310 nan 0.000 0.462 579 A N 1.066 123.922 122.820 0.060 0.000 1.933 579 A HA -0.069 4.251 4.320 0.000 0.000 0.218 579 A C 2.001 179.651 177.584 0.109 0.000 1.175 579 A CA 2.010 54.080 52.037 0.055 0.000 0.628 579 A CB -0.910 18.088 19.000 -0.003 0.000 0.814 579 A HN 0.650 nan 8.150 nan 0.000 0.444 580 E N 0.519 120.817 120.200 0.164 0.000 2.106 580 E HA -0.042 4.308 4.350 0.000 0.000 0.192 580 E C 1.936 178.585 176.600 0.082 0.000 0.984 580 E CA 1.610 58.096 56.400 0.142 0.000 0.806 580 E CB -0.512 29.277 29.700 0.148 0.000 0.750 580 E HN 0.439 nan 8.360 nan 0.000 0.458 581 A N 0.664 123.524 122.820 0.067 0.000 1.902 581 A HA -0.139 4.181 4.320 0.000 0.000 0.217 581 A C 2.384 179.986 177.584 0.030 0.000 1.181 581 A CA 1.619 53.681 52.037 0.042 0.000 0.623 581 A CB -0.725 18.296 19.000 0.034 0.000 0.818 581 A HN 0.377 nan 8.150 nan 0.000 0.443 582 I N -0.905 119.683 120.570 0.029 0.000 2.252 582 I HA -0.196 3.975 4.170 0.000 0.000 0.245 582 I C 2.824 178.952 176.117 0.018 0.000 1.102 582 I CA 1.410 62.718 61.300 0.013 0.000 1.385 582 I CB -0.259 37.742 38.000 0.003 0.000 1.064 582 I HN 0.412 nan 8.210 nan 0.000 0.414 583 S N 0.824 116.548 115.700 0.040 0.000 2.368 583 S HA -0.190 4.280 4.470 0.000 0.000 0.225 583 S C 2.191 176.812 174.600 0.035 0.000 1.030 583 S CA 1.414 59.642 58.200 0.048 0.000 0.999 583 S CB -0.144 63.104 63.200 0.079 0.000 0.844 583 S HN 0.315 nan 8.310 nan 0.000 0.459 584 R N 0.408 120.928 120.500 0.034 0.000 2.073 584 R HA -0.095 4.245 4.340 0.000 0.000 0.234 584 R C 2.474 178.782 176.300 0.013 0.000 1.134 584 R CA 1.694 57.808 56.100 0.024 0.000 0.952 584 R CB -0.433 29.881 30.300 0.023 0.000 0.850 584 R HN 0.435 nan 8.270 nan 0.000 0.433 585 E N 1.149 121.354 120.200 0.008 0.000 2.051 585 E HA -0.130 4.221 4.350 0.000 0.000 0.192 585 E C 1.548 178.143 176.600 -0.009 0.000 0.991 585 E CA 1.290 57.688 56.400 -0.002 0.000 0.799 585 E CB -0.079 29.617 29.700 -0.007 0.000 0.748 585 E HN 0.271 nan 8.360 nan 0.000 0.449 586 L N 0.355 121.572 121.223 -0.011 0.000 2.591 586 L HA 0.117 4.457 4.340 0.000 0.000 0.228 586 L C -0.042 176.824 176.870 -0.005 0.000 1.133 586 L CA 0.049 54.876 54.840 -0.022 0.000 0.880 586 L CB -0.307 41.727 42.059 -0.041 0.000 1.033 586 L HN 0.121 nan 8.230 nan 0.000 0.450 587 N N 0.408 119.112 118.700 0.007 0.000 2.740 587 N HA -0.165 4.575 4.740 0.000 0.000 0.248 587 N C -0.340 175.185 175.510 0.026 0.000 1.062 587 N CA 0.484 53.543 53.050 0.015 0.000 0.704 587 N CB -1.293 37.201 38.487 0.011 0.000 0.968 587 N HN 0.067 nan 8.380 nan 0.000 0.547 588 L N 1.229 122.472 121.223 0.034 0.000 2.483 588 L HA 0.049 4.389 4.340 0.000 0.000 0.276 588 L C 1.896 178.798 176.870 0.054 0.000 1.213 588 L CA 0.508 55.378 54.840 0.051 0.000 0.843 588 L CB 0.311 42.407 42.059 0.062 0.000 1.107 588 L HN 0.159 nan 8.230 nan 0.000 0.487 589 D N 1.321 121.757 120.400 0.059 0.000 2.234 589 D HA 0.032 4.672 4.640 0.000 0.000 0.205 589 D C 0.135 176.472 176.300 0.062 0.000 0.962 589 D CA 1.028 55.060 54.000 0.054 0.000 0.855 589 D CB 0.417 41.248 40.800 0.051 0.000 0.951 589 D HN 0.360 nan 8.370 nan 0.000 0.500 590 L N -3.024 118.246 121.223 0.078 0.000 2.710 590 L HA 0.629 4.969 4.340 0.000 0.000 0.260 590 L C -1.314 175.626 176.870 0.117 0.000 0.993 590 L CA -1.067 53.830 54.840 0.095 0.000 0.877 590 L CB 2.462 44.574 42.059 0.089 0.000 1.461 590 L HN -0.318 nan 8.230 nan 0.000 0.413 591 V N 2.199 122.209 119.914 0.159 0.000 2.808 591 V HA 0.717 4.837 4.120 0.000 0.000 0.308 591 V C -1.348 174.898 176.094 0.253 0.000 1.099 591 V CA -0.253 62.154 62.300 0.179 0.000 0.920 591 V CB 2.118 34.052 31.823 0.184 0.000 1.014 591 V HN 0.772 nan 8.190 nan 0.000 0.425 592 I N 6.240 126.869 120.570 0.099 0.000 2.439 592 I HA 0.830 5.001 4.170 0.000 0.000 0.285 592 I C 0.092 175.987 176.117 -0.369 0.000 1.021 592 I CA -0.265 61.038 61.300 0.006 0.000 1.091 592 I CB 1.753 39.794 38.000 0.069 0.000 1.242 592 I HN 0.791 nan 8.210 nan 0.000 0.439 593 A N 3.825 125.978 122.820 -1.112 0.000 2.483 593 A HA 0.694 5.014 4.320 0.000 0.000 0.286 593 A C 0.101 177.058 177.584 -1.046 0.000 1.207 593 A CA -0.474 50.892 52.037 -1.119 0.000 0.764 593 A CB 0.943 19.206 19.000 -1.229 0.000 1.341 593 A HN 0.771 nan 8.150 nan 0.000 0.428 594 E N -1.144 118.643 120.200 -0.688 0.000 2.494 594 E HA -0.156 4.194 4.350 0.000 0.000 0.249 594 E C -0.555 175.938 176.600 -0.179 0.000 1.184 594 E CA 0.549 56.738 56.400 -0.353 0.000 0.727 594 E CB -1.652 27.878 29.700 -0.284 0.000 1.281 594 E HN 0.404 nan 8.360 nan 0.000 0.405 595 V N 1.574 121.384 119.914 -0.173 0.000 2.479 595 V HA 0.032 4.152 4.120 0.000 0.000 0.281 595 V C 1.068 177.126 176.094 -0.060 0.000 1.031 595 V CA 0.205 62.455 62.300 -0.083 0.000 1.038 595 V CB 0.573 32.354 31.823 -0.070 0.000 0.981 595 V HN 0.190 nan 8.190 nan 0.000 0.478 596 L N 7.263 128.468 121.223 -0.031 0.000 2.482 596 L HA 0.212 4.552 4.340 0.000 0.000 0.273 596 L C -1.900 174.929 176.870 -0.068 0.000 1.228 596 L CA -1.461 53.359 54.840 -0.033 0.000 0.827 596 L CB 0.072 42.130 42.059 -0.001 0.000 1.099 596 L HN 0.436 nan 8.230 nan 0.000 0.494 597 P HA -0.080 nan 4.420 nan 0.000 0.261 597 P C -0.379 176.761 177.300 -0.268 0.000 1.173 597 P CA 0.653 63.568 63.100 -0.308 0.000 0.760 597 P CB 0.131 31.625 31.700 -0.343 0.000 0.783 598 H N 0.724 119.787 119.070 -0.013 0.000 3.642 598 H HA -0.140 4.416 4.556 0.000 0.000 0.185 598 H C 0.619 175.927 175.328 -0.033 0.000 0.992 598 H CA 0.781 56.815 56.048 -0.024 0.000 1.216 598 H CB -1.440 28.311 29.762 -0.018 0.000 1.055 598 H HN 0.517 nan 8.280 nan 0.000 0.351 599 Q N 0.965 120.783 119.800 0.030 0.000 2.360 599 Q HA 0.155 4.495 4.340 0.000 0.000 0.202 599 Q C 1.898 177.887 176.000 -0.017 0.000 0.915 599 Q CA 0.116 55.927 55.803 0.014 0.000 0.943 599 Q CB 0.282 29.029 28.738 0.014 0.000 1.064 599 Q HN 0.525 nan 8.270 nan 0.000 0.511 600 K N 0.302 120.675 120.400 -0.045 0.000 2.103 600 K HA -0.066 4.254 4.320 0.000 0.000 0.207 600 K C 2.099 178.619 176.600 -0.134 0.000 1.048 600 K CA 1.280 57.516 56.287 -0.084 0.000 0.930 600 K CB 0.082 32.509 32.500 -0.122 0.000 0.716 600 K HN 0.016 nan 8.250 nan 0.000 0.444 601 S N 1.151 116.768 115.700 -0.139 0.000 2.383 601 S HA -0.189 4.281 4.470 0.000 0.000 0.229 601 S C 1.887 176.444 174.600 -0.071 0.000 1.030 601 S CA 1.491 59.612 58.200 -0.131 0.000 1.002 601 S CB -0.166 62.974 63.200 -0.100 0.000 0.829 601 S HN 0.294 nan 8.310 nan 0.000 0.467 602 E N 1.182 121.359 120.200 -0.038 0.000 2.107 602 E HA -0.084 4.266 4.350 0.000 0.000 0.191 602 E C 2.042 178.640 176.600 -0.003 0.000 0.982 602 E CA 0.906 57.297 56.400 -0.014 0.000 0.809 602 E CB -0.084 29.617 29.700 0.001 0.000 0.756 602 E HN 0.319 nan 8.360 nan 0.000 0.459 603 E N -0.123 120.076 120.200 -0.002 0.000 2.077 603 E HA -0.124 4.226 4.350 0.000 0.000 0.193 603 E C 2.220 178.832 176.600 0.019 0.000 0.989 603 E CA 1.039 57.452 56.400 0.021 0.000 0.800 603 E CB -0.323 29.396 29.700 0.031 0.000 0.746 603 E HN 0.190 nan 8.360 nan 0.000 0.452 604 V N 1.863 121.772 119.914 -0.009 0.000 2.343 604 V HA -0.263 3.857 4.120 0.000 0.000 0.247 604 V C 2.576 178.668 176.094 -0.003 0.000 1.051 604 V CA 2.021 64.318 62.300 -0.005 0.000 1.036 604 V CB -0.478 31.307 31.823 -0.063 0.000 0.654 604 V HN 0.242 nan 8.190 nan 0.000 0.451 605 K N 0.530 120.921 120.400 -0.014 0.000 2.057 605 K HA -0.288 4.032 4.320 0.000 0.000 0.207 605 K C 2.203 178.806 176.600 0.005 0.000 1.049 605 K CA 2.045 58.327 56.287 -0.008 0.000 0.931 605 K CB -0.132 32.360 32.500 -0.012 0.000 0.714 605 K HN 0.354 nan 8.250 nan 0.000 0.440 606 K N 1.063 121.470 120.400 0.012 0.000 2.057 606 K HA -0.094 4.226 4.320 0.000 0.000 0.207 606 K C 1.929 178.543 176.600 0.024 0.000 1.049 606 K CA 1.374 57.673 56.287 0.020 0.000 0.931 606 K CB -0.254 32.264 32.500 0.029 0.000 0.714 606 K HN 0.202 nan 8.250 nan 0.000 0.440 607 L N 0.638 121.878 121.223 0.029 0.000 2.131 607 L HA -0.178 4.162 4.340 0.000 0.000 0.210 607 L C 2.429 179.312 176.870 0.023 0.000 1.092 607 L CA 1.337 56.196 54.840 0.031 0.000 0.759 607 L CB -0.390 41.694 42.059 0.041 0.000 0.903 607 L HN 0.344 nan 8.230 nan 0.000 0.435 608 Q N -0.468 119.342 119.800 0.017 0.000 2.437 608 Q HA -0.130 4.211 4.340 0.000 0.000 0.210 608 Q C 2.305 178.311 176.000 0.010 0.000 0.972 608 Q CA 0.866 56.676 55.803 0.011 0.000 0.903 608 Q CB -0.117 28.625 28.738 0.006 0.000 0.967 608 Q HN 0.556 nan 8.270 nan 0.000 0.486 609 A N 1.148 123.975 122.820 0.011 0.000 1.972 609 A HA -0.191 4.129 4.320 0.000 0.000 0.219 609 A C 1.751 179.341 177.584 0.011 0.000 1.169 609 A CA 1.453 53.496 52.037 0.010 0.000 0.635 609 A CB 0.049 19.056 19.000 0.012 0.000 0.810 609 A HN 0.165 nan 8.150 nan 0.000 0.446 610 K N -1.321 119.087 120.400 0.013 0.000 2.425 610 K HA 0.164 4.484 4.320 0.000 0.000 0.201 610 K C -0.464 176.144 176.600 0.013 0.000 1.128 610 K CA 0.064 56.359 56.287 0.013 0.000 1.000 610 K CB 0.694 33.204 32.500 0.015 0.000 0.961 610 K HN 0.266 nan 8.250 nan 0.000 0.555 611 E N 0.947 121.156 120.200 0.014 0.000 2.277 611 E HA 0.251 4.601 4.350 0.000 0.000 0.266 611 E C -0.883 175.724 176.600 0.011 0.000 0.901 611 E CA -0.801 55.607 56.400 0.014 0.000 0.782 611 E CB 2.597 32.307 29.700 0.018 0.000 1.228 611 E HN -0.242 nan 8.360 nan 0.000 0.424 612 V N 2.173 122.092 119.914 0.008 0.000 2.368 612 V HA 0.168 4.288 4.120 0.000 0.000 0.266 612 V C -0.015 176.082 176.094 0.005 0.000 1.045 612 V CA -0.553 61.751 62.300 0.005 0.000 0.899 612 V CB 1.026 32.851 31.823 0.003 0.000 1.006 612 V HN 0.337 nan 8.190 nan 0.000 0.470 613 V N 4.792 124.711 119.914 0.009 0.000 2.398 613 V HA 0.702 4.822 4.120 0.000 0.000 0.286 613 V C 0.491 176.592 176.094 0.012 0.000 1.026 613 V CA -0.544 61.764 62.300 0.013 0.000 0.868 613 V CB 1.647 33.488 31.823 0.030 0.000 0.982 613 V HN 0.919 nan 8.190 nan 0.000 0.443 614 A N 5.197 128.008 122.820 -0.015 0.000 2.274 614 A HA 0.758 5.078 4.320 0.000 0.000 0.309 614 A C -0.974 176.590 177.584 -0.033 0.000 1.226 614 A CA -0.330 51.687 52.037 -0.033 0.000 0.853 614 A CB 0.404 19.348 19.000 -0.093 0.000 1.146 614 A HN 0.773 nan 8.150 nan 0.000 0.518 615 F N 3.669 123.544 119.950 -0.124 0.000 2.427 615 F HA 0.590 5.117 4.527 0.000 0.000 0.346 615 F C -0.674 175.036 175.800 -0.150 0.000 1.120 615 F CA -0.601 57.321 58.000 -0.131 0.000 1.033 615 F CB 1.635 40.592 39.000 -0.072 0.000 1.126 615 F HN 0.303 nan 8.300 nan 0.000 0.462 616 V N 6.548 125.921 119.914 -0.902 0.000 2.357 616 V HA 0.820 4.940 4.120 0.000 0.000 0.284 616 V C 0.232 175.897 176.094 -0.716 0.000 1.018 616 V CA -0.097 61.822 62.300 -0.635 0.000 0.841 616 V CB 0.518 31.956 31.823 -0.641 0.000 0.991 616 V HN 1.036 nan 8.190 nan 0.000 0.437 617 G N 3.018 111.618 108.800 -0.333 0.000 2.911 617 G HA2 0.490 4.450 3.960 0.000 0.000 0.299 617 G HA3 0.490 4.450 3.960 0.000 0.000 0.299 617 G C -0.071 174.830 174.900 0.002 0.000 1.283 617 G CA 0.174 45.191 45.100 -0.138 0.000 0.805 617 G HN 0.577 nan 8.290 nan 0.000 0.548 618 D N -1.870 118.562 120.400 0.053 0.000 2.348 618 D HA 0.235 4.875 4.640 0.000 0.000 0.211 618 D C 1.710 178.040 176.300 0.049 0.000 0.998 618 D CA 1.179 55.202 54.000 0.039 0.000 0.873 618 D CB -0.002 40.815 40.800 0.027 0.000 0.925 618 D HN 1.582 nan 8.370 nan 0.000 0.524 619 G N 0.243 109.090 108.800 0.078 0.000 2.179 619 G HA2 -0.274 3.686 3.960 0.000 0.000 0.260 619 G HA3 -0.274 3.686 3.960 0.000 0.000 0.260 619 G C 0.849 175.779 174.900 0.050 0.000 0.977 619 G CA 0.616 45.755 45.100 0.065 0.000 0.641 619 G HN 0.376 nan 8.290 nan 0.000 0.533 620 I N -0.370 120.229 120.570 0.048 0.000 3.570 620 I HA 0.158 4.328 4.170 0.000 0.000 0.270 620 I C 1.867 178.008 176.117 0.041 0.000 1.162 620 I CA 1.352 62.674 61.300 0.036 0.000 1.413 620 I CB -1.022 36.993 38.000 0.026 0.000 1.437 620 I HN 0.155 nan 8.210 nan 0.000 0.457 621 N N 1.150 119.879 118.700 0.048 0.000 2.280 621 N HA -0.043 4.697 4.740 0.000 0.000 0.192 621 N C -0.434 175.114 175.510 0.064 0.000 1.109 621 N CA 0.339 53.419 53.050 0.049 0.000 0.855 621 N CB 0.287 38.796 38.487 0.037 0.000 0.974 621 N HN 0.400 nan 8.380 nan 0.000 0.482 622 D N -1.091 119.362 120.400 0.088 0.000 2.760 622 D HA 0.280 4.920 4.640 0.000 0.000 0.314 622 D C 0.955 177.284 176.300 0.048 0.000 1.464 622 D CA -0.472 53.584 54.000 0.093 0.000 0.797 622 D CB -0.262 40.692 40.800 0.256 0.000 1.149 622 D HN 0.005 nan 8.370 nan 0.000 0.455 623 A N 1.362 124.204 122.820 0.036 0.000 1.917 623 A HA -0.095 4.226 4.320 0.000 0.000 0.219 623 A C -0.191 177.373 177.584 -0.034 0.000 1.182 623 A CA 1.420 53.466 52.037 0.015 0.000 0.633 623 A CB -1.389 17.622 19.000 0.017 0.000 0.819 623 A HN 0.282 nan 8.150 nan 0.000 0.448 624 P HA -0.109 nan 4.420 nan 0.000 0.215 624 P C 1.740 178.938 177.300 -0.171 0.000 1.153 624 P CA 1.895 64.944 63.100 -0.084 0.000 0.853 624 P CB -0.129 31.537 31.700 -0.057 0.000 0.788 625 A N -0.666 121.963 122.820 -0.318 0.000 1.902 625 A HA -0.152 4.168 4.320 0.000 0.000 0.217 625 A C 2.213 179.482 177.584 -0.526 0.000 1.181 625 A CA 1.341 52.992 52.037 -0.644 0.000 0.623 625 A CB -1.656 16.510 19.000 -1.390 0.000 0.818 625 A HN 0.100 nan 8.150 nan 0.000 0.443 626 L N -0.745 120.324 121.223 -0.258 0.000 2.042 626 L HA -0.233 4.107 4.340 0.000 0.000 0.210 626 L C 3.091 179.953 176.870 -0.012 0.000 1.076 626 L CA 1.190 56.047 54.840 0.029 0.000 0.749 626 L CB -0.515 41.613 42.059 0.116 0.000 0.893 626 L HN 0.446 nan 8.230 nan 0.000 0.432 627 A N -0.573 122.218 122.820 -0.047 0.000 1.898 627 A HA -0.263 4.057 4.320 0.000 0.000 0.216 627 A C 2.207 179.764 177.584 -0.045 0.000 1.181 627 A CA 1.741 53.757 52.037 -0.035 0.000 0.620 627 A CB -0.492 18.487 19.000 -0.036 0.000 0.819 627 A HN 0.403 nan 8.150 nan 0.000 0.442 628 Q N 0.457 120.209 119.800 -0.080 0.000 2.124 628 Q HA 0.122 4.462 4.340 0.000 0.000 0.202 628 Q C 1.071 177.043 176.000 -0.047 0.000 0.977 628 Q CA 1.087 56.848 55.803 -0.071 0.000 0.850 628 Q CB -0.737 27.940 28.738 -0.102 0.000 0.901 628 Q HN 0.594 nan 8.270 nan 0.000 0.429 629 A N 0.827 123.621 122.820 -0.044 0.000 2.466 629 A HA -0.038 4.282 4.320 0.000 0.000 0.238 629 A C 0.643 178.232 177.584 0.008 0.000 1.074 629 A CA 0.337 52.377 52.037 0.005 0.000 0.774 629 A CB -0.009 19.034 19.000 0.072 0.000 1.015 629 A HN 0.494 nan 8.150 nan 0.000 0.498 630 D N -0.573 119.833 120.400 0.010 0.000 2.123 630 D HA -0.114 4.526 4.640 0.000 0.000 0.196 630 D C 0.165 176.470 176.300 0.008 0.000 0.992 630 D CA 1.662 55.666 54.000 0.006 0.000 0.833 630 D CB 0.009 40.812 40.800 0.005 0.000 0.954 630 D HN 0.322 nan 8.370 nan 0.000 0.455 631 L N 0.085 121.317 121.223 0.014 0.000 2.406 631 L HA 0.493 4.833 4.340 0.000 0.000 0.272 631 L C -0.457 176.432 176.870 0.032 0.000 0.980 631 L CA -0.463 54.384 54.840 0.012 0.000 0.831 631 L CB 2.154 44.211 42.059 -0.003 0.000 1.253 631 L HN -0.151 nan 8.230 nan 0.000 0.406 632 G N 5.972 114.797 108.800 0.041 0.000 2.335 632 G HA2 0.620 4.580 3.960 0.000 0.000 0.316 632 G HA3 0.620 4.580 3.960 0.000 0.000 0.316 632 G C -0.852 174.074 174.900 0.043 0.000 1.129 632 G CA -0.369 44.779 45.100 0.080 0.000 0.899 632 G HN 0.566 nan 8.290 nan 0.000 0.448 633 I N 2.071 122.654 120.570 0.021 0.000 2.389 633 I HA 0.458 4.628 4.170 0.000 0.000 0.288 633 I C 0.479 176.589 176.117 -0.011 0.000 0.999 633 I CA -0.798 60.493 61.300 -0.015 0.000 1.129 633 I CB 2.050 40.011 38.000 -0.065 0.000 1.288 633 I HN 0.524 nan 8.210 nan 0.000 0.444 634 A N 6.448 129.275 122.820 0.011 0.000 2.309 634 A HA 0.750 5.070 4.320 0.000 0.000 0.298 634 A C -0.454 177.135 177.584 0.009 0.000 1.165 634 A CA -0.411 51.636 52.037 0.017 0.000 0.821 634 A CB 1.015 20.032 19.000 0.030 0.000 1.102 634 A HN 0.476 nan 8.150 nan 0.000 0.500 635 V N 1.381 121.301 119.914 0.010 0.000 2.581 635 V HA 0.661 4.781 4.120 0.000 0.000 0.303 635 V C 1.012 177.113 176.094 0.012 0.000 1.041 635 V CA 0.699 63.009 62.300 0.016 0.000 0.907 635 V CB 1.322 33.164 31.823 0.031 0.000 0.994 635 V HN 1.964 nan 8.190 nan 0.000 0.442 636 G N 3.751 112.557 108.800 0.010 0.000 2.256 636 G HA2 -0.244 3.716 3.960 0.000 0.000 0.272 636 G HA3 -0.244 3.716 3.960 0.000 0.000 0.272 636 G C 0.899 175.802 174.900 0.004 0.000 1.076 636 G CA 0.664 45.767 45.100 0.005 0.000 0.882 636 G HN 1.224 nan 8.290 nan 0.000 0.497 637 S N -0.622 115.082 115.700 0.006 0.000 2.423 637 S HA 0.385 4.855 4.470 0.000 0.000 0.231 637 S C 2.200 176.802 174.600 0.004 0.000 1.014 637 S CA 1.282 59.486 58.200 0.007 0.000 0.965 637 S CB -0.061 63.144 63.200 0.008 0.000 0.785 637 S HN 2.603 nan 8.310 nan 0.000 0.495 638 G N 0.609 109.410 108.800 0.003 0.000 2.698 638 G HA2 -0.237 3.723 3.960 0.000 0.000 0.233 638 G HA3 -0.237 3.723 3.960 0.000 0.000 0.233 638 G C 0.565 175.466 174.900 0.002 0.000 1.352 638 G CA -0.060 45.041 45.100 0.001 0.000 0.879 638 G HN 0.541 nan 8.290 nan 0.000 0.567 639 S N 0.153 115.853 115.700 0.001 0.000 2.481 639 S HA 0.069 4.539 4.470 0.000 0.000 0.231 639 S C 0.796 175.398 174.600 0.002 0.000 0.996 639 S CA 1.257 59.458 58.200 0.002 0.000 0.942 639 S CB -0.034 63.166 63.200 0.001 0.000 0.768 639 S HN 0.688 nan 8.310 nan 0.000 0.520 640 D N 1.595 121.996 120.400 0.003 0.000 2.280 640 D HA 0.247 4.887 4.640 0.000 0.000 0.236 640 D C 0.344 176.646 176.300 0.005 0.000 1.082 640 D CA -0.187 53.815 54.000 0.003 0.000 0.834 640 D CB 1.728 42.530 40.800 0.003 0.000 1.100 640 D HN 0.130 nan 8.370 nan 0.000 0.486 641 V N 1.884 121.801 119.914 0.005 0.000 3.214 641 V HA 0.382 4.502 4.120 0.000 0.000 0.330 641 V C 1.584 177.682 176.094 0.007 0.000 1.403 641 V CA 0.401 62.705 62.300 0.006 0.000 1.143 641 V CB 0.068 31.895 31.823 0.006 0.000 1.098 641 V HN 0.479 nan 8.190 nan 0.000 0.463 642 A N 1.885 124.708 122.820 0.006 0.000 1.883 642 A HA -0.083 4.237 4.320 0.000 0.000 0.217 642 A C 2.198 179.786 177.584 0.007 0.000 1.186 642 A CA 2.768 54.808 52.037 0.006 0.000 0.624 642 A CB -0.585 18.418 19.000 0.005 0.000 0.822 642 A HN 1.323 nan 8.150 nan 0.000 0.444 643 V N -2.917 117.002 119.914 0.009 0.000 3.307 643 V HA 0.177 4.297 4.120 0.000 0.000 0.253 643 V C 0.311 176.413 176.094 0.013 0.000 1.149 643 V CA 0.328 62.634 62.300 0.010 0.000 1.112 643 V CB -0.758 31.071 31.823 0.010 0.000 0.777 643 V HN 0.325 nan 8.190 nan 0.000 0.464 644 E N 2.463 122.672 120.200 0.014 0.000 2.417 644 E HA 0.337 4.687 4.350 0.000 0.000 0.261 644 E C 0.315 176.927 176.600 0.021 0.000 1.000 644 E CA 0.327 56.739 56.400 0.019 0.000 0.919 644 E CB 0.749 30.460 29.700 0.018 0.000 0.955 644 E HN 0.518 nan 8.360 nan 0.000 0.455 645 S N 1.366 117.082 115.700 0.027 0.000 2.652 645 S HA 0.817 5.287 4.470 0.000 0.000 0.270 645 S C 0.219 174.840 174.600 0.034 0.000 1.243 645 S CA -0.005 58.211 58.200 0.027 0.000 0.999 645 S CB 1.339 64.555 63.200 0.027 0.000 0.973 645 S HN 0.750 nan 8.310 nan 0.000 0.544 646 G N 0.668 109.486 108.800 0.030 0.000 2.362 646 G HA2 -0.003 3.957 3.960 0.000 0.000 0.656 646 G HA3 -0.003 3.957 3.960 0.000 0.000 0.656 646 G C -0.487 174.426 174.900 0.021 0.000 1.376 646 G CA -0.634 44.487 45.100 0.034 0.000 0.971 646 G HN 0.554 nan 8.290 nan 0.000 0.636 647 D N -0.652 119.759 120.400 0.019 0.000 2.234 647 D HA 0.066 4.706 4.640 0.000 0.000 0.205 647 D C 1.127 177.432 176.300 0.009 0.000 0.962 647 D CA 1.266 55.273 54.000 0.012 0.000 0.855 647 D CB 0.651 41.456 40.800 0.010 0.000 0.951 647 D HN 0.385 nan 8.370 nan 0.000 0.500 648 I N 0.928 121.504 120.570 0.009 0.000 2.533 648 I HA 0.204 4.374 4.170 0.000 0.000 0.290 648 I C -0.913 175.209 176.117 0.008 0.000 1.056 648 I CA -0.786 60.518 61.300 0.006 0.000 1.057 648 I CB 3.155 41.155 38.000 0.000 0.000 1.240 648 I HN -0.397 nan 8.210 nan 0.000 0.423 649 V N 6.783 126.702 119.914 0.008 0.000 2.444 649 V HA 0.443 4.563 4.120 0.000 0.000 0.294 649 V C -0.197 175.902 176.094 0.008 0.000 1.022 649 V CA -0.542 61.764 62.300 0.010 0.000 0.850 649 V CB 1.935 33.764 31.823 0.011 0.000 0.992 649 V HN 0.454 nan 8.190 nan 0.000 0.426 650 L N 5.392 126.621 121.223 0.009 0.000 2.272 650 L HA 0.426 4.766 4.340 0.000 0.000 0.289 650 L C 1.081 177.957 176.870 0.009 0.000 1.032 650 L CA -0.614 54.232 54.840 0.010 0.000 0.810 650 L CB 1.389 43.457 42.059 0.014 0.000 1.205 650 L HN 0.500 nan 8.230 nan 0.000 0.422 651 I N 1.354 121.929 120.570 0.007 0.000 2.226 651 I HA -0.097 4.073 4.170 0.000 0.000 0.245 651 I C 1.545 177.665 176.117 0.004 0.000 1.100 651 I CA 1.255 62.558 61.300 0.005 0.000 1.374 651 I CB -0.745 37.258 38.000 0.004 0.000 1.057 651 I HN 0.661 nan 8.210 nan 0.000 0.413 652 R N 1.269 121.772 120.500 0.004 0.000 2.577 652 R HA 0.072 4.412 4.340 0.000 0.000 0.269 652 R C 0.733 177.034 176.300 0.003 0.000 1.084 652 R CA -0.504 55.598 56.100 0.002 0.000 1.163 652 R CB 0.673 30.974 30.300 0.002 0.000 1.100 652 R HN 0.108 nan 8.270 nan 0.000 0.547 653 D N 0.252 120.651 120.400 -0.002 0.000 2.317 653 D HA -0.089 4.551 4.640 0.000 0.000 0.211 653 D C 0.005 176.301 176.300 -0.008 0.000 0.966 653 D CA 0.911 54.907 54.000 -0.006 0.000 0.876 653 D CB -0.048 40.744 40.800 -0.013 0.000 0.927 653 D HN 0.407 nan 8.370 nan 0.000 0.519 654 D N 0.965 121.361 120.400 -0.007 0.000 2.389 654 D HA -0.039 4.601 4.640 0.000 0.000 0.263 654 D C 1.429 177.729 176.300 -0.001 0.000 1.255 654 D CA -0.001 53.993 54.000 -0.010 0.000 0.914 654 D CB 0.684 41.479 40.800 -0.007 0.000 1.116 654 D HN 0.069 nan 8.370 nan 0.000 0.502 655 L N 3.848 125.061 121.223 -0.016 0.000 2.362 655 L HA -0.094 4.246 4.340 0.000 0.000 0.219 655 L C 2.339 179.230 176.870 0.035 0.000 1.134 655 L CA 0.621 55.465 54.840 0.006 0.000 0.807 655 L CB -0.148 41.846 42.059 -0.107 0.000 0.927 655 L HN 0.313 nan 8.230 nan 0.000 0.447 656 R N -0.110 120.396 120.500 0.009 0.000 2.237 656 R HA -0.126 4.214 4.340 0.000 0.000 0.219 656 R C 1.392 177.710 176.300 0.029 0.000 1.080 656 R CA 0.835 56.947 56.100 0.019 0.000 0.995 656 R CB -0.251 30.051 30.300 0.003 0.000 0.875 656 R HN 0.331 nan 8.270 nan 0.000 0.462 657 D N -0.065 120.353 120.400 0.029 0.000 2.219 657 D HA -0.090 4.550 4.640 0.000 0.000 0.205 657 D C 1.779 178.101 176.300 0.037 0.000 0.970 657 D CA 0.729 54.745 54.000 0.027 0.000 0.851 657 D CB 0.033 40.845 40.800 0.020 0.000 0.943 657 D HN -0.008 nan 8.370 nan 0.000 0.488 658 V N 0.457 120.410 119.914 0.064 0.000 2.295 658 V HA -0.213 3.907 4.120 0.000 0.000 0.246 658 V C 2.609 178.734 176.094 0.052 0.000 1.049 658 V CA 1.054 63.393 62.300 0.066 0.000 1.024 658 V CB -0.491 31.419 31.823 0.144 0.000 0.648 658 V HN 0.078 nan 8.190 nan 0.000 0.447 659 V N 0.419 120.374 119.914 0.068 0.000 2.332 659 V HA -0.292 3.828 4.120 0.000 0.000 0.248 659 V C 2.726 178.837 176.094 0.028 0.000 1.055 659 V CA 2.112 64.441 62.300 0.049 0.000 1.038 659 V CB -1.225 30.626 31.823 0.047 0.000 0.651 659 V HN 0.568 nan 8.190 nan 0.000 0.450 660 A N -0.022 122.813 122.820 0.025 0.000 1.908 660 A HA -0.143 4.177 4.320 0.000 0.000 0.218 660 A C 2.439 180.031 177.584 0.012 0.000 1.181 660 A CA 2.197 54.243 52.037 0.016 0.000 0.627 660 A CB -0.812 18.196 19.000 0.014 0.000 0.818 660 A HN 0.588 nan 8.150 nan 0.000 0.445 661 A N -0.168 122.660 122.820 0.013 0.000 1.902 661 A HA -0.084 4.236 4.320 0.000 0.000 0.217 661 A C 2.119 179.706 177.584 0.004 0.000 1.181 661 A CA 1.601 53.642 52.037 0.007 0.000 0.623 661 A CB -0.580 18.422 19.000 0.004 0.000 0.818 661 A HN 0.509 nan 8.150 nan 0.000 0.443 662 I N -0.813 119.760 120.570 0.005 0.000 2.353 662 I HA -0.258 3.912 4.170 0.000 0.000 0.248 662 I C 2.743 178.864 176.117 0.006 0.000 1.119 662 I CA 1.186 62.488 61.300 0.003 0.000 1.417 662 I CB -0.400 37.601 38.000 0.002 0.000 1.078 662 I HN 0.410 nan 8.210 nan 0.000 0.421 663 Q N 0.261 120.066 119.800 0.009 0.000 2.124 663 Q HA -0.238 4.102 4.340 0.000 0.000 0.202 663 Q C 2.307 178.310 176.000 0.006 0.000 0.977 663 Q CA 1.419 57.227 55.803 0.009 0.000 0.850 663 Q CB -0.229 28.515 28.738 0.010 0.000 0.901 663 Q HN 0.376 nan 8.270 nan 0.000 0.429 664 L N 0.832 122.059 121.223 0.006 0.000 2.042 664 L HA -0.211 4.129 4.340 0.000 0.000 0.210 664 L C 2.409 179.281 176.870 0.003 0.000 1.076 664 L CA 2.281 57.124 54.840 0.005 0.000 0.749 664 L CB -0.735 41.327 42.059 0.004 0.000 0.893 664 L HN 0.229 nan 8.230 nan 0.000 0.432 665 S N -0.759 114.943 115.700 0.003 0.000 2.368 665 S HA -0.222 4.248 4.470 0.000 0.000 0.225 665 S C 2.144 176.746 174.600 0.002 0.000 1.030 665 S CA 1.098 59.299 58.200 0.002 0.000 0.999 665 S CB -0.598 62.603 63.200 0.001 0.000 0.844 665 S HN 0.537 nan 8.310 nan 0.000 0.459 666 R N 1.299 121.801 120.500 0.003 0.000 2.073 666 R HA 0.015 4.355 4.340 0.000 0.000 0.234 666 R C 2.641 178.943 176.300 0.004 0.000 1.134 666 R CA 1.615 57.717 56.100 0.004 0.000 0.952 666 R CB -0.357 29.946 30.300 0.005 0.000 0.850 666 R HN 0.516 nan 8.270 nan 0.000 0.433 667 K N 0.483 120.886 120.400 0.004 0.000 2.097 667 K HA -0.139 4.181 4.320 0.000 0.000 0.206 667 K C 2.069 178.671 176.600 0.003 0.000 1.049 667 K CA 1.907 58.196 56.287 0.003 0.000 0.933 667 K CB -0.021 32.481 32.500 0.004 0.000 0.717 667 K HN 0.288 nan 8.250 nan 0.000 0.442 668 T N -1.544 113.011 114.554 0.003 0.000 2.942 668 T HA -0.027 4.323 4.350 0.000 0.000 0.265 668 T C 1.778 176.479 174.700 0.002 0.000 1.062 668 T CA 0.474 62.575 62.100 0.002 0.000 1.139 668 T CB 0.053 68.922 68.868 0.002 0.000 0.883 668 T HN 0.018 nan 8.240 nan 0.000 0.468 669 M N 2.521 122.122 119.600 0.002 0.000 2.447 669 M HA 0.184 4.664 4.480 0.000 0.000 0.264 669 M C 2.572 178.873 176.300 0.002 0.000 1.095 669 M CA 1.064 56.365 55.300 0.002 0.000 1.125 669 M CB -1.120 31.482 32.600 0.002 0.000 1.389 669 M HN 0.609 nan 8.290 nan 0.000 0.459 670 S N -0.169 115.532 115.700 0.002 0.000 2.500 670 S HA -0.067 4.403 4.470 0.000 0.000 0.239 670 S C 1.674 176.275 174.600 0.002 0.000 0.989 670 S CA 0.792 58.994 58.200 0.002 0.000 0.951 670 S CB -0.088 63.114 63.200 0.003 0.000 0.759 670 S HN 0.313 nan 8.310 nan 0.000 0.523 671 K N 0.186 120.587 120.400 0.002 0.000 2.370 671 K HA 0.452 4.772 4.320 0.000 0.000 0.194 671 K C 0.731 177.332 176.600 0.002 0.000 1.070 671 K CA 0.082 56.370 56.287 0.002 0.000 0.998 671 K CB 0.251 32.752 32.500 0.002 0.000 0.911 671 K HN 0.462 nan 8.250 nan 0.000 0.533 672 I N 0.000 120.571 120.570 0.002 0.000 2.984 672 I HA 0.000 4.170 4.170 0.000 0.000 0.288 672 I CA 0.000 61.301 61.300 0.001 0.000 1.566 672 I CB 0.000 38.001 38.000 0.001 0.000 1.214 672 I HN 0.000 nan 8.210 nan 0.000 0.494