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_A 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 AAIQLSR 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 -0.001 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 1.061 121.261 120.200 -0.001 0.000 2.313 401 E HA 0.375 4.725 4.350 -0.000 0.000 0.272 401 E C -0.004 176.596 176.600 0.001 0.000 1.038 401 E CA -0.915 55.485 56.400 -0.000 0.000 0.863 401 E CB 1.514 31.214 29.700 0.000 0.000 1.060 401 E HN 0.702 nan 8.360 nan 0.000 0.402 402 L N 2.019 123.243 121.223 0.001 0.000 2.615 402 L HA 0.109 4.449 4.340 -0.000 0.000 0.284 402 L C 0.008 176.879 176.870 0.002 0.000 1.237 402 L CA 1.164 56.005 54.840 0.002 0.000 0.905 402 L CB 0.195 42.255 42.059 0.002 0.000 1.149 402 L HN 0.539 nan 8.230 nan 0.000 0.499 403 G N 6.408 115.210 108.800 0.003 0.000 2.704 403 G HA2 0.543 4.503 3.960 -0.000 0.000 0.280 403 G HA3 0.543 4.503 3.960 -0.000 0.000 0.280 403 G C -1.174 173.728 174.900 0.004 0.000 1.499 403 G CA -0.482 44.620 45.100 0.003 0.000 1.146 403 G HN 0.594 nan 8.290 nan 0.000 0.558 404 I N 3.089 123.661 120.570 0.003 0.000 2.371 404 I HA 0.232 4.402 4.170 -0.000 0.000 0.282 404 I C -0.520 175.599 176.117 0.003 0.000 1.031 404 I CA -0.753 60.549 61.300 0.003 0.000 1.180 404 I CB 1.790 39.791 38.000 0.003 0.000 1.336 404 I HN 0.275 nan 8.210 nan 0.000 0.467 405 L N 8.431 129.656 121.223 0.003 0.000 2.268 405 L HA 0.431 4.771 4.340 -0.000 0.000 0.289 405 L C -0.312 176.559 176.870 0.003 0.000 1.064 405 L CA -0.046 54.796 54.840 0.003 0.000 0.824 405 L CB 0.253 42.315 42.059 0.004 0.000 1.202 405 L HN 0.329 nan 8.230 nan 0.000 0.433 406 I N 5.721 126.293 120.570 0.002 0.000 2.337 406 I HA 0.171 4.341 4.170 -0.000 0.000 0.291 406 I C 0.902 177.021 176.117 0.002 0.000 1.046 406 I CA 0.082 61.383 61.300 0.002 0.000 1.324 406 I CB 0.969 38.970 38.000 0.001 0.000 1.409 406 I HN 0.711 nan 8.210 nan 0.000 0.494 407 K N 4.088 124.489 120.400 0.003 0.000 2.353 407 K HA 0.150 4.470 4.320 -0.000 0.000 0.195 407 K C 0.332 176.934 176.600 0.002 0.000 1.031 407 K CA 0.105 56.394 56.287 0.003 0.000 1.079 407 K CB 0.469 32.972 32.500 0.005 0.000 0.857 407 K HN 0.535 nan 8.250 nan 0.000 0.535 408 N N -0.381 118.320 118.700 0.002 0.000 2.454 408 N HA 0.208 4.947 4.740 -0.000 0.000 0.291 408 N C 0.027 175.537 175.510 0.001 0.000 1.079 408 N CA -0.186 52.865 53.050 0.001 0.000 0.893 408 N CB 1.543 40.031 38.487 0.002 0.000 1.512 408 N HN -0.041 nan 8.380 nan 0.000 0.497 409 A N 2.082 124.902 122.820 0.000 0.000 2.070 409 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 409 A C 1.316 178.900 177.584 0.000 0.000 1.159 409 A CA 1.648 53.685 52.037 0.000 0.000 0.656 409 A CB -0.217 18.783 19.000 0.000 0.000 0.800 409 A HN 0.868 nan 8.150 nan 0.000 0.453 410 D N -1.165 119.234 120.400 -0.000 0.000 2.395 410 D HA 0.355 4.995 4.640 -0.000 0.000 0.213 410 D C 1.378 177.678 176.300 -0.001 0.000 1.110 410 D CA 0.659 54.659 54.000 -0.000 0.000 0.835 410 D CB -0.148 40.651 40.800 -0.000 0.000 0.965 410 D HN 0.236 nan 8.370 nan 0.000 0.505 411 A N 1.106 123.926 122.820 -0.001 0.000 1.908 411 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 411 A C 2.350 179.932 177.584 -0.003 0.000 1.181 411 A CA 1.016 53.053 52.037 -0.001 0.000 0.627 411 A CB -0.674 18.325 19.000 -0.001 0.000 0.818 411 A HN 0.339 nan 8.150 nan 0.000 0.445 412 L N -1.210 120.012 121.223 -0.002 0.000 2.240 412 L HA -0.097 4.243 4.340 -0.000 0.000 0.211 412 L C 2.515 179.384 176.870 -0.002 0.000 1.106 412 L CA 1.317 56.155 54.840 -0.002 0.000 0.793 412 L CB -0.464 41.594 42.059 -0.001 0.000 0.927 412 L HN 0.593 nan 8.230 nan 0.000 0.446 413 E N 0.570 120.769 120.200 -0.001 0.000 2.051 413 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 413 E C 2.189 178.788 176.600 -0.002 0.000 0.991 413 E CA 1.544 57.943 56.400 -0.001 0.000 0.799 413 E CB 0.150 29.849 29.700 -0.001 0.000 0.748 413 E HN 0.229 nan 8.360 nan 0.000 0.449 414 V N 1.294 121.206 119.914 -0.002 0.000 2.343 414 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 414 V C 2.497 178.588 176.094 -0.005 0.000 1.051 414 V CA 1.722 64.020 62.300 -0.003 0.000 1.036 414 V CB -0.941 30.880 31.823 -0.002 0.000 0.654 414 V HN 0.464 nan 8.190 nan 0.000 0.451 415 A N -0.234 122.583 122.820 -0.006 0.000 1.917 415 A HA -0.340 3.980 4.320 -0.000 0.000 0.219 415 A C 2.284 179.864 177.584 -0.006 0.000 1.182 415 A CA 2.271 54.302 52.037 -0.009 0.000 0.633 415 A CB -0.636 18.359 19.000 -0.009 0.000 0.819 415 A HN 0.650 nan 8.150 nan 0.000 0.448 416 E N -0.274 119.924 120.200 -0.003 0.000 2.160 416 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 416 E C 1.588 178.187 176.600 -0.001 0.000 0.991 416 E CA 1.546 57.945 56.400 -0.002 0.000 0.810 416 E CB -0.064 29.635 29.700 -0.000 0.000 0.742 416 E HN 0.664 nan 8.360 nan 0.000 0.466 417 K N -0.147 120.252 120.400 -0.002 0.000 2.393 417 K HA 0.123 4.443 4.320 -0.000 0.000 0.193 417 K C -0.070 176.529 176.600 -0.001 0.000 1.026 417 K CA -0.221 56.066 56.287 -0.001 0.000 1.064 417 K CB 0.987 33.487 32.500 -0.000 0.000 0.833 417 K HN -0.065 nan 8.250 nan 0.000 0.521 418 V N 2.637 122.548 119.914 -0.005 0.000 2.557 418 V HA -0.100 4.020 4.120 -0.000 0.000 0.301 418 V C 1.477 177.568 176.094 -0.004 0.000 1.026 418 V CA 1.060 63.355 62.300 -0.008 0.000 1.137 418 V CB 0.892 32.704 31.823 -0.018 0.000 0.917 418 V HN 0.462 nan 8.190 nan 0.000 0.484 419 T N 1.182 115.735 114.554 -0.001 0.000 2.990 419 T HA 0.530 4.880 4.350 -0.000 0.000 0.250 419 T C 0.364 175.067 174.700 0.006 0.000 1.041 419 T CA 0.461 62.564 62.100 0.004 0.000 1.010 419 T CB 0.507 69.379 68.868 0.008 0.000 1.003 419 T HN 0.957 nan 8.240 nan 0.000 0.499 420 A N 0.808 123.628 122.820 -0.001 0.000 2.427 420 A HA 0.706 5.026 4.320 -0.000 0.000 0.298 420 A C -1.186 176.379 177.584 -0.032 0.000 1.036 420 A CA -0.645 51.392 52.037 -0.001 0.000 0.701 420 A CB 1.956 20.965 19.000 0.014 0.000 1.250 420 A HN 0.220 nan 8.150 nan 0.000 0.412 421 V N 4.117 123.995 119.914 -0.059 0.000 2.384 421 V HA 0.424 4.544 4.120 -0.000 0.000 0.287 421 V C -0.642 175.333 176.094 -0.199 0.000 1.020 421 V CA -0.463 61.725 62.300 -0.186 0.000 0.850 421 V CB 1.338 33.002 31.823 -0.264 0.000 0.987 421 V HN 0.701 nan 8.190 nan 0.000 0.436 422 I N 5.325 125.756 120.570 -0.232 0.000 2.355 422 I HA 0.447 4.617 4.170 -0.000 0.000 0.288 422 I C -0.405 175.485 176.117 -0.378 0.000 0.999 422 I CA -0.459 60.766 61.300 -0.125 0.000 1.163 422 I CB 1.196 39.243 38.000 0.080 0.000 1.316 422 I HN 0.384 nan 8.210 nan 0.000 0.454 423 F N 3.455 123.297 119.950 -0.180 0.000 2.404 423 F HA 0.224 4.751 4.527 -0.000 0.000 0.345 423 F C 0.971 176.620 175.800 -0.252 0.000 1.110 423 F CA -0.529 57.303 58.000 -0.281 0.000 1.130 423 F CB 0.767 39.667 39.000 -0.165 0.000 1.129 423 F HN 0.441 nan 8.300 nan 0.000 0.500 424 D N 2.644 122.918 120.400 -0.209 0.000 2.424 424 D HA 0.025 4.665 4.640 -0.000 0.000 0.244 424 D C 1.085 177.402 176.300 0.028 0.000 1.134 424 D CA 0.172 54.166 54.000 -0.010 0.000 0.881 424 D CB 0.939 41.761 40.800 0.038 0.000 1.191 424 D HN 0.573 nan 8.370 nan 0.000 0.445 425 K N 1.787 122.202 120.400 0.026 0.000 1.973 425 K HA -0.056 4.264 4.320 -0.000 0.000 0.210 425 K C 0.125 176.714 176.600 -0.018 0.000 1.045 425 K CA 0.770 57.053 56.287 -0.006 0.000 0.937 425 K CB -0.044 32.444 32.500 -0.020 0.000 0.721 425 K HN 0.427 nan 8.250 nan 0.000 0.438 426 T N 0.561 115.107 114.554 -0.013 0.000 2.769 426 T HA 0.249 4.599 4.350 -0.000 0.000 0.293 426 T C 0.622 175.306 174.700 -0.027 0.000 0.931 426 T CA 0.541 62.623 62.100 -0.029 0.000 1.139 426 T CB 0.848 69.690 68.868 -0.042 0.000 0.881 426 T HN 0.643 nan 8.240 nan 0.000 0.532 427 G N 3.633 112.412 108.800 -0.034 0.000 2.284 427 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.247 427 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.247 427 G C 1.113 176.000 174.900 -0.022 0.000 1.012 427 G CA 0.676 45.759 45.100 -0.029 0.000 0.618 427 G HN 0.665 nan 8.290 nan 0.000 0.521 428 T N 0.318 114.861 114.554 -0.018 0.000 2.980 428 T HA 0.313 4.663 4.350 -0.000 0.000 0.239 428 T C 2.388 177.064 174.700 -0.040 0.000 1.011 428 T CA 1.115 63.213 62.100 -0.003 0.000 1.171 428 T CB -0.043 68.838 68.868 0.021 0.000 0.873 428 T HN 0.194 nan 8.240 nan 0.000 0.431 429 L N 1.459 122.638 121.223 -0.074 0.000 2.270 429 L HA 0.133 4.473 4.340 -0.000 0.000 0.210 429 L C 1.480 178.284 176.870 -0.111 0.000 1.104 429 L CA 0.571 55.318 54.840 -0.155 0.000 0.804 429 L CB -0.342 41.608 42.059 -0.181 0.000 0.937 429 L HN 0.382 nan 8.230 nan 0.000 0.450 430 T N -4.146 110.364 114.554 -0.072 0.000 2.944 430 T HA 0.223 4.573 4.350 -0.000 0.000 0.284 430 T C 0.724 175.396 174.700 -0.048 0.000 1.010 430 T CA -0.813 61.252 62.100 -0.058 0.000 1.025 430 T CB 1.727 70.567 68.868 -0.047 0.000 1.079 430 T HN -0.039 nan 8.240 nan 0.000 0.516 431 K N 0.398 120.773 120.400 -0.042 0.000 2.442 431 K HA 0.171 4.491 4.320 -0.000 0.000 0.198 431 K C 1.429 178.011 176.600 -0.031 0.000 1.042 431 K CA 0.617 56.883 56.287 -0.035 0.000 0.958 431 K CB -0.477 32.004 32.500 -0.030 0.000 0.766 431 K HN 1.045 nan 8.250 nan 0.000 0.474 432 G N 2.234 111.013 108.800 -0.034 0.000 2.198 432 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.257 432 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.257 432 G C -0.297 174.585 174.900 -0.030 0.000 1.042 432 G CA 0.263 45.342 45.100 -0.035 0.000 0.791 432 G HN 0.324 nan 8.290 nan 0.000 0.502 433 K N 0.991 121.374 120.400 -0.028 0.000 3.022 433 K HA 0.293 4.613 4.320 -0.000 0.000 0.178 433 K C -2.418 174.170 176.600 -0.021 0.000 1.089 433 K CA -1.529 54.745 56.287 -0.023 0.000 0.916 433 K CB 1.942 34.430 32.500 -0.019 0.000 1.159 433 K HN 0.254 nan 8.250 nan 0.000 0.592 434 P HA 0.067 nan 4.420 nan 0.000 0.271 434 P C -0.678 176.613 177.300 -0.015 0.000 1.216 434 P CA 0.086 63.175 63.100 -0.018 0.000 0.776 434 P CB 1.097 32.787 31.700 -0.017 0.000 0.881 435 E N 0.480 120.672 120.200 -0.014 0.000 2.356 435 E HA 0.316 4.666 4.350 -0.000 0.000 0.275 435 E C -0.931 175.659 176.600 -0.017 0.000 0.904 435 E CA -1.190 55.200 56.400 -0.017 0.000 0.757 435 E CB 2.354 32.046 29.700 -0.014 0.000 1.232 435 E HN 0.083 nan 8.360 nan 0.000 0.442 436 V N 2.266 122.163 119.914 -0.029 0.000 2.521 436 V HA 0.006 4.126 4.120 -0.000 0.000 0.286 436 V C 1.233 177.316 176.094 -0.019 0.000 1.034 436 V CA 0.962 63.244 62.300 -0.030 0.000 1.045 436 V CB 0.800 32.589 31.823 -0.057 0.000 0.974 436 V HN 0.972 nan 8.190 nan 0.000 0.480 437 T N 0.103 114.652 114.554 -0.009 0.000 2.990 437 T HA 0.243 4.593 4.350 -0.000 0.000 0.249 437 T C 0.099 174.803 174.700 0.006 0.000 1.039 437 T CA -0.041 62.059 62.100 0.000 0.000 1.036 437 T CB 0.214 69.083 68.868 0.001 0.000 0.994 437 T HN 0.632 nan 8.240 nan 0.000 0.489 438 D N 0.138 120.539 120.400 0.003 0.000 2.947 438 D HA 0.584 5.224 4.640 -0.000 0.000 0.224 438 D C -1.581 174.722 176.300 0.005 0.000 1.230 438 D CA -0.484 53.521 54.000 0.008 0.000 0.871 438 D CB 2.226 43.031 40.800 0.008 0.000 1.671 438 D HN 0.128 nan 8.370 nan 0.000 0.507 439 L N 1.816 123.047 121.223 0.013 0.000 2.343 439 L HA 0.595 4.934 4.340 -0.000 0.000 0.278 439 L C -0.905 175.973 176.870 0.013 0.000 0.996 439 L CA -0.960 53.886 54.840 0.011 0.000 0.831 439 L CB 1.777 43.849 42.059 0.021 0.000 1.232 439 L HN 0.212 nan 8.230 nan 0.000 0.413 440 V N 4.269 124.188 119.914 0.008 0.000 2.260 440 V HA 0.265 4.385 4.120 -0.000 0.000 0.263 440 V C -2.135 173.963 176.094 0.006 0.000 1.036 440 V CA -1.349 60.955 62.300 0.008 0.000 0.874 440 V CB 0.847 32.674 31.823 0.007 0.000 1.116 440 V HN 0.546 nan 8.190 nan 0.000 0.454 441 P HA 0.271 nan 4.420 nan 0.000 0.279 441 P C 0.910 178.212 177.300 0.004 0.000 1.239 441 P CA -0.215 62.888 63.100 0.005 0.000 0.789 441 P CB 1.814 33.519 31.700 0.007 0.000 0.933 442 L N 2.379 123.604 121.223 0.003 0.000 2.376 442 L HA -0.095 4.245 4.340 -0.000 0.000 0.219 442 L C 1.791 178.663 176.870 0.003 0.000 1.133 442 L CA 1.579 56.421 54.840 0.003 0.000 0.816 442 L CB -0.781 41.280 42.059 0.002 0.000 0.933 442 L HN 0.568 nan 8.230 nan 0.000 0.449 443 N N -1.703 116.999 118.700 0.003 0.000 2.184 443 N HA 0.126 4.866 4.740 -0.000 0.000 0.206 443 N C 1.255 176.768 175.510 0.004 0.000 1.151 443 N CA 0.549 53.601 53.050 0.003 0.000 0.878 443 N CB 1.063 39.551 38.487 0.002 0.000 1.014 443 N HN 0.091 nan 8.380 nan 0.000 0.512 444 G N 0.911 109.715 108.800 0.005 0.000 2.241 444 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.244 444 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.244 444 G C -0.350 174.555 174.900 0.008 0.000 0.998 444 G CA 0.207 45.311 45.100 0.007 0.000 0.621 444 G HN 0.475 nan 8.290 nan 0.000 0.519 445 D N 1.467 121.872 120.400 0.008 0.000 2.470 445 D HA 0.356 4.996 4.640 -0.000 0.000 0.226 445 D C 1.532 177.842 176.300 0.015 0.000 1.196 445 D CA -0.059 53.947 54.000 0.010 0.000 0.979 445 D CB 0.144 40.949 40.800 0.007 0.000 1.059 445 D HN 0.582 nan 8.370 nan 0.000 0.515 446 E N 2.124 122.337 120.200 0.023 0.000 2.106 446 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 446 E C 1.794 178.421 176.600 0.045 0.000 0.984 446 E CA 0.406 56.826 56.400 0.035 0.000 0.806 446 E CB 0.357 30.086 29.700 0.048 0.000 0.750 446 E HN 0.391 nan 8.360 nan 0.000 0.458 447 R N 1.261 121.791 120.500 0.049 0.000 2.073 447 R HA -0.196 4.144 4.340 -0.000 0.000 0.234 447 R C 2.203 178.523 176.300 0.032 0.000 1.134 447 R CA 1.687 57.822 56.100 0.058 0.000 0.952 447 R CB -0.019 30.311 30.300 0.050 0.000 0.850 447 R HN -0.038 nan 8.270 nan 0.000 0.433 448 E N 0.613 120.825 120.200 0.020 0.000 2.077 448 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 448 E C 1.844 178.446 176.600 0.003 0.000 0.989 448 E CA 1.014 57.419 56.400 0.009 0.000 0.800 448 E CB -0.325 29.379 29.700 0.006 0.000 0.746 448 E HN 0.296 nan 8.360 nan 0.000 0.452 449 L N 0.089 121.315 121.223 0.004 0.000 2.013 449 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 449 L C 2.220 179.085 176.870 -0.008 0.000 1.073 449 L CA 1.848 56.687 54.840 -0.003 0.000 0.753 449 L CB -0.893 41.167 42.059 0.001 0.000 0.890 449 L HN 0.375 nan 8.230 nan 0.000 0.432 450 L N -0.530 120.691 121.223 -0.004 0.000 2.072 450 L HA -0.134 4.206 4.340 -0.000 0.000 0.205 450 L C 2.715 179.575 176.870 -0.016 0.000 1.079 450 L CA 1.695 56.525 54.840 -0.017 0.000 0.752 450 L CB -0.813 41.233 42.059 -0.022 0.000 0.906 450 L HN 0.337 nan 8.230 nan 0.000 0.436 451 R N -0.617 119.880 120.500 -0.004 0.000 2.083 451 R HA -0.171 4.169 4.340 -0.000 0.000 0.237 451 R C 2.286 178.579 176.300 -0.012 0.000 1.137 451 R CA 2.046 58.144 56.100 -0.004 0.000 0.951 451 R CB -0.410 29.892 30.300 0.003 0.000 0.851 451 R HN 0.430 nan 8.270 nan 0.000 0.434 452 L N 0.083 121.298 121.223 -0.014 0.000 2.017 452 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 452 L C 2.760 179.612 176.870 -0.029 0.000 1.073 452 L CA 1.400 56.227 54.840 -0.022 0.000 0.745 452 L CB -0.610 41.435 42.059 -0.023 0.000 0.894 452 L HN 0.320 nan 8.230 nan 0.000 0.432 453 A N 0.032 122.835 122.820 -0.029 0.000 1.902 453 A HA -0.187 4.132 4.320 -0.000 0.000 0.217 453 A C 2.506 180.071 177.584 -0.031 0.000 1.181 453 A CA 1.800 53.816 52.037 -0.034 0.000 0.623 453 A CB -0.716 18.265 19.000 -0.033 0.000 0.818 453 A HN 0.419 nan 8.150 nan 0.000 0.443 454 A N -0.236 122.568 122.820 -0.027 0.000 1.969 454 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 454 A C 2.077 179.649 177.584 -0.020 0.000 1.169 454 A CA 1.348 53.371 52.037 -0.023 0.000 0.635 454 A CB -0.576 18.412 19.000 -0.022 0.000 0.810 454 A HN 0.515 nan 8.150 nan 0.000 0.445 455 I N -0.195 120.363 120.570 -0.021 0.000 2.099 455 I HA -0.313 3.857 4.170 -0.000 0.000 0.239 455 I C 2.973 179.075 176.117 -0.025 0.000 1.066 455 I CA 1.314 62.602 61.300 -0.020 0.000 1.324 455 I CB -0.394 37.593 38.000 -0.021 0.000 1.037 455 I HN 0.346 nan 8.210 nan 0.000 0.401 456 A N -0.082 122.718 122.820 -0.034 0.000 2.019 456 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 456 A C 2.033 179.595 177.584 -0.036 0.000 1.164 456 A CA 1.446 53.457 52.037 -0.043 0.000 0.644 456 A CB -0.338 18.625 19.000 -0.062 0.000 0.805 456 A HN 0.396 nan 8.150 nan 0.000 0.449 457 E N -0.872 119.311 120.200 -0.028 0.000 2.479 457 E HA -0.001 4.349 4.350 -0.000 0.000 0.193 457 E C 1.743 178.339 176.600 -0.007 0.000 1.049 457 E CA 0.046 56.435 56.400 -0.018 0.000 0.870 457 E CB -0.002 29.689 29.700 -0.015 0.000 0.944 457 E HN 0.508 nan 8.360 nan 0.000 0.492 458 R N 1.474 121.969 120.500 -0.009 0.000 2.105 458 R HA -0.079 4.261 4.340 -0.000 0.000 0.239 458 R C 1.692 177.992 176.300 0.001 0.000 1.135 458 R CA 1.361 57.458 56.100 -0.004 0.000 0.967 458 R CB 0.078 30.375 30.300 -0.006 0.000 0.861 458 R HN -0.088 nan 8.270 nan 0.000 0.442 459 R N -0.274 120.227 120.500 0.002 0.000 2.300 459 R HA 0.248 4.587 4.340 -0.000 0.000 0.199 459 R C 0.012 176.321 176.300 0.014 0.000 0.920 459 R CA 0.164 56.268 56.100 0.006 0.000 1.046 459 R CB 0.102 30.405 30.300 0.005 0.000 0.984 459 R HN 0.014 nan 8.270 nan 0.000 0.493 460 S N 0.907 116.618 115.700 0.019 0.000 2.508 460 S HA 0.157 4.627 4.470 -0.000 0.000 0.284 460 S C 0.827 175.458 174.600 0.052 0.000 1.192 460 S CA -0.533 57.690 58.200 0.038 0.000 1.070 460 S CB 2.366 65.591 63.200 0.041 0.000 1.004 460 S HN 0.175 nan 8.310 nan 0.000 0.493 461 E N 1.224 121.459 120.200 0.058 0.000 2.502 461 E HA -0.060 4.289 4.350 -0.000 0.000 0.194 461 E C 0.229 176.860 176.600 0.052 0.000 1.062 461 E CA -0.010 56.415 56.400 0.043 0.000 0.867 461 E CB 0.185 29.901 29.700 0.027 0.000 0.888 461 E HN 0.632 nan 8.360 nan 0.000 0.510 462 H N 0.830 119.897 119.070 -0.004 0.000 2.815 462 H HA 0.000 4.556 4.556 -0.000 0.000 0.350 462 H C -1.605 173.718 175.328 -0.009 0.000 1.080 462 H CA -1.184 54.860 56.048 -0.005 0.000 1.433 462 H CB 1.439 31.196 29.762 -0.007 0.000 1.432 462 H HN 0.036 nan 8.280 nan 0.000 0.592 463 P HA -0.163 nan 4.420 nan 0.000 0.217 463 P C 1.743 179.081 177.300 0.062 0.000 1.148 463 P CA 1.206 64.243 63.100 -0.105 0.000 0.828 463 P CB 0.250 31.837 31.700 -0.187 0.000 0.783 464 I N -0.207 120.537 120.570 0.290 0.000 2.226 464 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 464 I C 2.556 178.736 176.117 0.105 0.000 1.100 464 I CA 1.505 62.922 61.300 0.194 0.000 1.374 464 I CB -0.864 37.244 38.000 0.180 0.000 1.057 464 I HN -0.082 nan 8.210 nan 0.000 0.413 465 A N 0.509 123.407 122.820 0.131 0.000 1.877 465 A HA -0.236 4.084 4.320 -0.000 0.000 0.216 465 A C 2.222 179.826 177.584 0.033 0.000 1.186 465 A CA 1.756 53.828 52.037 0.059 0.000 0.620 465 A CB -0.645 18.397 19.000 0.070 0.000 0.822 465 A HN 0.428 nan 8.150 nan 0.000 0.443 466 E N -0.345 119.876 120.200 0.035 0.000 2.085 466 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 466 E C 2.330 178.929 176.600 -0.002 0.000 0.994 466 E CA 1.061 57.466 56.400 0.009 0.000 0.801 466 E CB -0.302 29.398 29.700 -0.001 0.000 0.743 466 E HN 0.627 nan 8.360 nan 0.000 0.453 467 A N 1.012 123.832 122.820 0.001 0.000 1.877 467 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 467 A C 2.166 179.733 177.584 -0.027 0.000 1.186 467 A CA 1.140 53.170 52.037 -0.013 0.000 0.620 467 A CB -0.529 18.467 19.000 -0.006 0.000 0.822 467 A HN 0.141 nan 8.150 nan 0.000 0.443 468 I N -0.584 119.974 120.570 -0.020 0.000 2.202 468 I HA -0.185 3.985 4.170 -0.000 0.000 0.242 468 I C 2.342 178.434 176.117 -0.042 0.000 1.091 468 I CA 0.992 62.271 61.300 -0.036 0.000 1.368 468 I CB -0.237 37.747 38.000 -0.026 0.000 1.058 468 I HN 0.148 nan 8.210 nan 0.000 0.410 469 V N 1.115 121.014 119.914 -0.026 0.000 2.343 469 V HA -0.313 3.807 4.120 -0.000 0.000 0.247 469 V C 2.511 178.587 176.094 -0.030 0.000 1.051 469 V CA 1.984 64.270 62.300 -0.024 0.000 1.036 469 V CB -0.721 31.095 31.823 -0.011 0.000 0.654 469 V HN 0.435 nan 8.190 nan 0.000 0.451 470 K N 0.453 120.835 120.400 -0.031 0.000 2.057 470 K HA -0.275 4.045 4.320 -0.000 0.000 0.207 470 K C 2.231 178.796 176.600 -0.058 0.000 1.049 470 K CA 1.869 58.136 56.287 -0.033 0.000 0.931 470 K CB -0.107 32.377 32.500 -0.025 0.000 0.714 470 K HN 0.270 nan 8.250 nan 0.000 0.440 471 K N 0.849 121.191 120.400 -0.096 0.000 2.057 471 K HA -0.023 4.297 4.320 -0.000 0.000 0.206 471 K C 1.775 178.228 176.600 -0.245 0.000 1.050 471 K CA 1.520 57.688 56.287 -0.198 0.000 0.935 471 K CB -0.503 31.865 32.500 -0.220 0.000 0.715 471 K HN 0.251 nan 8.250 nan 0.000 0.439 472 A N 0.757 123.494 122.820 -0.139 0.000 1.883 472 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 472 A C 2.271 179.844 177.584 -0.018 0.000 1.186 472 A CA 1.773 53.766 52.037 -0.074 0.000 0.624 472 A CB -0.802 18.174 19.000 -0.040 0.000 0.822 472 A HN 0.327 nan 8.150 nan 0.000 0.444 473 L N -0.813 120.400 121.223 -0.016 0.000 2.046 473 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 473 L C 2.605 179.497 176.870 0.036 0.000 1.077 473 L CA 1.740 56.585 54.840 0.009 0.000 0.747 473 L CB -0.554 41.506 42.059 0.002 0.000 0.896 473 L HN 0.473 nan 8.230 nan 0.000 0.432 474 E N -0.888 119.331 120.200 0.032 0.000 2.160 474 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 474 E C 1.587 178.326 176.600 0.232 0.000 0.991 474 E CA 1.075 57.535 56.400 0.099 0.000 0.810 474 E CB -0.091 29.660 29.700 0.085 0.000 0.742 474 E HN 0.652 nan 8.360 nan 0.000 0.466 475 H N -1.205 117.864 119.070 -0.001 0.000 2.526 475 H HA 0.157 4.713 4.556 -0.000 0.000 0.274 475 H C 0.906 176.233 175.328 -0.002 0.000 0.999 475 H CA -0.123 55.924 56.048 -0.002 0.000 1.157 475 H CB 0.712 30.473 29.762 -0.002 0.000 1.407 475 H HN 0.285 nan 8.280 nan 0.000 0.568 476 G N 1.794 110.659 108.800 0.109 0.000 2.160 476 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.251 476 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.251 476 G C 0.118 175.047 174.900 0.048 0.000 1.008 476 G CA 0.006 45.140 45.100 0.056 0.000 0.724 476 G HN 0.329 nan 8.290 nan 0.000 0.514 477 I N 0.837 121.440 120.570 0.056 0.000 2.474 477 I HA 0.197 4.367 4.170 -0.000 0.000 0.287 477 I C 0.924 177.053 176.117 0.020 0.000 1.048 477 I CA -0.451 60.871 61.300 0.038 0.000 1.383 477 I CB 0.737 38.759 38.000 0.037 0.000 1.412 477 I HN 0.167 nan 8.210 nan 0.000 0.531 478 E N 6.237 126.446 120.200 0.014 0.000 2.415 478 E HA 0.156 4.506 4.350 -0.000 0.000 0.263 478 E C -0.851 175.752 176.600 0.004 0.000 0.995 478 E CA -0.152 56.253 56.400 0.008 0.000 0.915 478 E CB 0.680 30.384 29.700 0.006 0.000 0.951 478 E HN 0.399 nan 8.360 nan 0.000 0.449 479 L N 2.961 124.185 121.223 0.002 0.000 2.290 479 L HA 0.270 4.610 4.340 -0.000 0.000 0.284 479 L C 0.929 177.798 176.870 -0.002 0.000 1.078 479 L CA -0.509 54.330 54.840 -0.001 0.000 0.815 479 L CB 0.825 42.884 42.059 -0.001 0.000 1.162 479 L HN 0.604 nan 8.230 nan 0.000 0.435 480 G N 2.490 111.287 108.800 -0.004 0.000 2.599 480 G HA2 0.312 4.272 3.960 -0.000 0.000 0.264 480 G HA3 0.312 4.272 3.960 -0.000 0.000 0.264 480 G C -0.361 174.537 174.900 -0.005 0.000 1.200 480 G CA -0.384 44.713 45.100 -0.005 0.000 0.896 480 G HN 0.585 nan 8.290 nan 0.000 0.536 481 E N 1.592 121.790 120.200 -0.004 0.000 2.346 481 E HA 0.221 4.571 4.350 -0.000 0.000 0.239 481 E C -2.192 174.405 176.600 -0.005 0.000 0.943 481 E CA -1.353 55.045 56.400 -0.003 0.000 0.751 481 E CB 1.793 31.492 29.700 -0.002 0.000 1.241 481 E HN 0.368 nan 8.360 nan 0.000 0.423 482 P HA 0.086 nan 4.420 nan 0.000 0.276 482 P C 0.653 177.950 177.300 -0.004 0.000 1.230 482 P CA -0.080 63.015 63.100 -0.008 0.000 0.776 482 P CB 1.763 33.455 31.700 -0.013 0.000 0.888 483 E N 2.639 122.837 120.200 -0.003 0.000 2.077 483 E HA -0.120 4.229 4.350 -0.000 0.000 0.193 483 E C -0.123 176.478 176.600 0.001 0.000 0.989 483 E CA 1.073 57.473 56.400 -0.000 0.000 0.800 483 E CB 0.221 29.921 29.700 0.001 0.000 0.746 483 E HN 0.446 nan 8.360 nan 0.000 0.452 484 K N 0.203 120.603 120.400 0.000 0.000 2.513 484 K HA 0.432 4.752 4.320 -0.000 0.000 0.251 484 K C -1.610 174.989 176.600 -0.001 0.000 0.939 484 K CA -0.666 55.623 56.287 0.004 0.000 0.793 484 K CB 2.990 35.495 32.500 0.009 0.000 1.241 484 K HN -0.154 nan 8.250 nan 0.000 0.431 485 V N 1.675 121.590 119.914 0.001 0.000 2.588 485 V HA 0.303 4.423 4.120 -0.000 0.000 0.304 485 V C -0.593 175.505 176.094 0.006 0.000 1.042 485 V CA -0.808 61.489 62.300 -0.005 0.000 0.877 485 V CB 1.837 33.654 31.823 -0.010 0.000 0.996 485 V HN 0.762 nan 8.190 nan 0.000 0.425 486 E N 2.937 123.143 120.200 0.009 0.000 2.156 486 E HA 0.586 4.936 4.350 -0.000 0.000 0.279 486 E C -1.527 175.085 176.600 0.019 0.000 0.965 486 E CA -0.480 55.938 56.400 0.031 0.000 0.789 486 E CB 1.913 31.656 29.700 0.072 0.000 1.098 486 E HN 0.502 nan 8.360 nan 0.000 0.397 487 V N 6.777 126.703 119.914 0.020 0.000 2.347 487 V HA 0.335 4.455 4.120 -0.000 0.000 0.280 487 V C -0.015 176.091 176.094 0.020 0.000 1.021 487 V CA -0.526 61.779 62.300 0.008 0.000 0.847 487 V CB 0.955 32.783 31.823 0.008 0.000 0.990 487 V HN 0.625 nan 8.190 nan 0.000 0.444 488 I N 4.340 124.922 120.570 0.019 0.000 2.328 488 I HA 0.516 4.686 4.170 -0.000 0.000 0.287 488 I C 0.902 177.021 176.117 0.003 0.000 1.012 488 I CA -0.580 60.738 61.300 0.030 0.000 1.195 488 I CB 1.559 39.602 38.000 0.072 0.000 1.350 488 I HN 0.674 nan 8.210 nan 0.000 0.464 489 A N 4.819 127.639 122.820 0.001 0.000 2.580 489 A HA 0.339 4.658 4.320 -0.000 0.000 0.244 489 A C 1.411 178.979 177.584 -0.027 0.000 1.045 489 A CA 0.870 52.899 52.037 -0.013 0.000 0.761 489 A CB -0.505 18.483 19.000 -0.019 0.000 0.962 489 A HN 1.305 nan 8.150 nan 0.000 0.512 490 G N 1.873 110.655 108.800 -0.031 0.000 2.155 490 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.257 490 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.257 490 G C 0.385 175.269 174.900 -0.025 0.000 0.983 490 G CA 0.972 46.053 45.100 -0.031 0.000 0.676 490 G HN 0.836 nan 8.290 nan 0.000 0.528 491 E N -1.699 118.484 120.200 -0.028 0.000 2.905 491 E HA 0.472 4.822 4.350 -0.000 0.000 0.197 491 E C 1.279 177.855 176.600 -0.040 0.000 1.016 491 E CA 0.383 56.778 56.400 -0.009 0.000 1.307 491 E CB 1.019 30.740 29.700 0.035 0.000 1.255 491 E HN 1.247 nan 8.360 nan 0.000 0.527 492 G N 0.824 109.588 108.800 -0.059 0.000 2.334 492 G HA2 0.156 4.116 3.960 -0.000 0.000 0.249 492 G HA3 0.156 4.116 3.960 -0.000 0.000 0.249 492 G C -1.446 173.407 174.900 -0.078 0.000 1.327 492 G CA -0.397 44.643 45.100 -0.100 0.000 0.979 492 G HN 0.412 nan 8.290 nan 0.000 0.471 493 V N -2.455 117.405 119.914 -0.091 0.000 2.864 493 V HA 0.939 5.059 4.120 -0.000 0.000 0.314 493 V C -0.393 175.627 176.094 -0.123 0.000 1.073 493 V CA -1.095 61.156 62.300 -0.081 0.000 0.956 493 V CB 1.667 33.447 31.823 -0.072 0.000 1.023 493 V HN 1.317 nan 8.190 nan 0.000 0.435 494 V N 2.069 121.915 119.914 -0.114 0.000 2.569 494 V HA 0.893 5.013 4.120 -0.000 0.000 0.301 494 V C 0.050 176.081 176.094 -0.105 0.000 1.044 494 V CA 0.104 62.294 62.300 -0.185 0.000 0.874 494 V CB 1.403 33.082 31.823 -0.239 0.000 1.002 494 V HN 1.501 nan 8.190 nan 0.000 0.424 495 A N 3.007 125.765 122.820 -0.103 0.000 2.414 495 A HA 0.706 5.026 4.320 -0.000 0.000 0.286 495 A C -0.329 177.223 177.584 -0.054 0.000 1.073 495 A CA -0.578 51.423 52.037 -0.060 0.000 0.727 495 A CB 0.675 19.647 19.000 -0.047 0.000 1.215 495 A HN 0.894 nan 8.150 nan 0.000 0.430 496 D N 2.029 122.408 120.400 -0.035 0.000 2.704 496 D HA -0.190 4.449 4.640 -0.000 0.000 0.232 496 D C 1.245 177.524 176.300 -0.035 0.000 1.183 496 D CA 2.793 56.778 54.000 -0.025 0.000 0.647 496 D CB -1.279 39.510 40.800 -0.018 0.000 1.013 496 D HN 2.060 nan 8.370 nan 0.000 0.415 497 G N -1.233 107.536 108.800 -0.051 0.000 2.217 497 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.246 497 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.246 497 G C 0.357 175.202 174.900 -0.092 0.000 0.990 497 G CA 0.144 45.209 45.100 -0.058 0.000 0.627 497 G HN 0.546 nan 8.290 nan 0.000 0.522 498 I N 1.344 121.852 120.570 -0.103 0.000 2.359 498 I HA 0.558 4.728 4.170 -0.000 0.000 0.294 498 I C -0.168 175.849 176.117 -0.167 0.000 0.987 498 I CA -1.075 60.160 61.300 -0.108 0.000 1.225 498 I CB 1.419 39.374 38.000 -0.075 0.000 1.366 498 I HN -0.093 nan 8.210 nan 0.000 0.466 499 L N 7.412 128.528 121.223 -0.179 0.000 2.334 499 L HA 0.603 4.943 4.340 -0.000 0.000 0.276 499 L C -0.352 176.439 176.870 -0.133 0.000 1.014 499 L CA -0.677 54.032 54.840 -0.218 0.000 0.815 499 L CB 1.849 43.746 42.059 -0.269 0.000 1.268 499 L HN 0.229 nan 8.230 nan 0.000 0.428 500 V N 2.080 121.922 119.914 -0.120 0.000 2.524 500 V HA 0.975 5.095 4.120 -0.000 0.000 0.297 500 V C 0.214 176.258 176.094 -0.083 0.000 1.035 500 V CA -0.110 62.139 62.300 -0.085 0.000 0.867 500 V CB 0.980 32.760 31.823 -0.072 0.000 1.004 500 V HN 0.962 nan 8.190 nan 0.000 0.426 501 G N 4.483 113.246 108.800 -0.063 0.000 2.356 501 G HA2 0.306 4.266 3.960 -0.000 0.000 0.281 501 G HA3 0.306 4.266 3.960 -0.000 0.000 0.281 501 G C -1.273 173.610 174.900 -0.028 0.000 1.246 501 G CA -0.219 44.848 45.100 -0.055 0.000 0.889 501 G HN 0.791 nan 8.290 nan 0.000 0.486 502 N N -0.340 118.350 118.700 -0.015 0.000 2.593 502 N HA 0.381 5.121 4.740 -0.000 0.000 0.304 502 N C 0.916 176.437 175.510 0.020 0.000 1.296 502 N CA -0.361 52.691 53.050 0.004 0.000 0.950 502 N CB 0.672 39.163 38.487 0.006 0.000 1.127 502 N HN 0.543 nan 8.380 nan 0.000 0.587 503 K N -0.804 119.613 120.400 0.029 0.000 2.211 503 K HA -0.009 4.311 4.320 -0.000 0.000 0.203 503 K C 1.939 178.565 176.600 0.045 0.000 1.050 503 K CA 0.790 57.099 56.287 0.036 0.000 0.945 503 K CB -0.107 32.416 32.500 0.038 0.000 0.732 503 K HN 0.367 nan 8.250 nan 0.000 0.451 504 R N 0.754 121.280 120.500 0.043 0.000 2.081 504 R HA -0.125 4.215 4.340 -0.000 0.000 0.235 504 R C 2.160 178.501 176.300 0.069 0.000 1.131 504 R CA 1.021 57.148 56.100 0.045 0.000 0.960 504 R CB -0.225 30.095 30.300 0.034 0.000 0.856 504 R HN 0.084 nan 8.270 nan 0.000 0.436 505 L N -0.101 121.169 121.223 0.078 0.000 2.027 505 L HA -0.136 4.204 4.340 -0.000 0.000 0.206 505 L C 1.878 178.864 176.870 0.194 0.000 1.074 505 L CA 1.703 56.628 54.840 0.142 0.000 0.745 505 L CB -0.294 41.806 42.059 0.069 0.000 0.898 505 L HN 0.192 nan 8.230 nan 0.000 0.433 506 M N -0.603 119.062 119.600 0.107 0.000 2.080 506 M HA -0.249 4.231 4.480 -0.000 0.000 0.260 506 M C 2.250 178.622 176.300 0.120 0.000 1.068 506 M CA 1.812 57.173 55.300 0.102 0.000 1.109 506 M CB -1.447 31.186 32.600 0.054 0.000 1.342 506 M HN 0.439 nan 8.290 nan 0.000 0.405 507 E N 0.164 120.415 120.200 0.084 0.000 2.085 507 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 507 E C 1.743 178.370 176.600 0.044 0.000 0.994 507 E CA 1.367 57.800 56.400 0.056 0.000 0.801 507 E CB -0.042 29.680 29.700 0.037 0.000 0.743 507 E HN 0.348 nan 8.360 nan 0.000 0.453 508 D N -0.591 119.843 120.400 0.056 0.000 2.190 508 D HA -0.170 4.470 4.640 -0.000 0.000 0.200 508 D C 0.960 177.136 176.300 -0.207 0.000 0.992 508 D CA 0.977 54.943 54.000 -0.056 0.000 0.854 508 D CB -0.030 40.767 40.800 -0.005 0.000 0.936 508 D HN 0.227 nan 8.370 nan 0.000 0.462 509 F N -1.044 118.904 119.950 -0.003 0.000 2.653 509 F HA 0.287 4.814 4.527 -0.000 0.000 0.304 509 F C 1.573 177.372 175.800 -0.002 0.000 1.092 509 F CA 0.231 58.229 58.000 -0.003 0.000 1.279 509 F CB 0.887 39.884 39.000 -0.005 0.000 1.044 509 F HN -0.046 nan 8.300 nan 0.000 0.564 510 G N 1.421 110.286 108.800 0.109 0.000 2.246 510 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.273 510 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.273 510 G C -0.229 174.715 174.900 0.074 0.000 1.055 510 G CA 0.099 45.238 45.100 0.066 0.000 0.851 510 G HN 0.144 nan 8.290 nan 0.000 0.500 511 V N 0.663 120.630 119.914 0.089 0.000 2.383 511 V HA 0.683 4.803 4.120 -0.000 0.000 0.275 511 V C 0.996 177.116 176.094 0.043 0.000 1.036 511 V CA -0.338 61.999 62.300 0.062 0.000 0.889 511 V CB 1.290 33.148 31.823 0.059 0.000 0.985 511 V HN 1.086 nan 8.190 nan 0.000 0.459 512 A N 5.300 128.138 122.820 0.031 0.000 2.450 512 A HA 0.511 4.831 4.320 -0.000 0.000 0.255 512 A C -0.168 177.428 177.584 0.020 0.000 1.096 512 A CA -0.130 51.921 52.037 0.024 0.000 0.778 512 A CB 0.311 19.323 19.000 0.019 0.000 1.031 512 A HN 0.692 nan 8.150 nan 0.000 0.494 513 V N 4.162 124.088 119.914 0.020 0.000 2.311 513 V HA 0.302 4.422 4.120 -0.000 0.000 0.275 513 V C 0.839 176.941 176.094 0.014 0.000 1.022 513 V CA 0.001 62.311 62.300 0.017 0.000 0.830 513 V CB 0.713 32.548 31.823 0.020 0.000 1.012 513 V HN 1.110 nan 8.190 nan 0.000 0.452 514 S N 4.186 119.894 115.700 0.012 0.000 2.608 514 S HA 0.156 4.626 4.470 -0.000 0.000 0.261 514 S C 1.133 175.739 174.600 0.010 0.000 1.314 514 S CA -0.349 57.858 58.200 0.010 0.000 0.992 514 S CB 0.579 63.784 63.200 0.009 0.000 0.935 514 S HN 0.616 nan 8.310 nan 0.000 0.564 515 N N 1.281 119.986 118.700 0.009 0.000 2.104 515 N HA -0.162 4.578 4.740 -0.000 0.000 0.190 515 N C 1.685 177.200 175.510 0.008 0.000 1.024 515 N CA 1.727 54.782 53.050 0.008 0.000 0.853 515 N CB -0.751 37.740 38.487 0.007 0.000 1.008 515 N HN 0.914 nan 8.380 nan 0.000 0.424 516 E N 0.692 120.897 120.200 0.008 0.000 2.085 516 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 516 E C 1.670 178.275 176.600 0.008 0.000 0.994 516 E CA 1.049 57.453 56.400 0.007 0.000 0.801 516 E CB 0.128 29.832 29.700 0.006 0.000 0.743 516 E HN 0.054 nan 8.360 nan 0.000 0.453 517 V N 1.670 121.590 119.914 0.009 0.000 2.307 517 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 517 V C 2.370 178.472 176.094 0.012 0.000 1.045 517 V CA 1.893 64.199 62.300 0.010 0.000 1.024 517 V CB -0.530 31.299 31.823 0.010 0.000 0.651 517 V HN 0.269 nan 8.190 nan 0.000 0.449 518 E N 0.154 120.362 120.200 0.013 0.000 2.097 518 E HA -0.227 4.122 4.350 -0.000 0.000 0.196 518 E C 2.216 178.825 176.600 0.015 0.000 1.000 518 E CA 1.373 57.783 56.400 0.016 0.000 0.804 518 E CB -0.339 29.370 29.700 0.015 0.000 0.740 518 E HN 0.518 nan 8.360 nan 0.000 0.454 519 L N 0.285 121.516 121.223 0.013 0.000 2.056 519 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 519 L C 2.585 179.462 176.870 0.012 0.000 1.078 519 L CA 1.099 55.946 54.840 0.012 0.000 0.749 519 L CB -0.488 41.576 42.059 0.009 0.000 0.901 519 L HN 0.067 nan 8.230 nan 0.000 0.433 520 A N 0.062 122.889 122.820 0.012 0.000 1.940 520 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 520 A C 2.238 179.830 177.584 0.014 0.000 1.176 520 A CA 1.458 53.502 52.037 0.011 0.000 0.631 520 A CB -0.690 18.316 19.000 0.010 0.000 0.814 520 A HN 0.366 nan 8.150 nan 0.000 0.446 521 L N -0.996 120.236 121.223 0.016 0.000 2.046 521 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 521 L C 2.651 179.536 176.870 0.025 0.000 1.077 521 L CA 1.850 56.702 54.840 0.021 0.000 0.747 521 L CB -0.518 41.556 42.059 0.024 0.000 0.896 521 L HN 0.609 nan 8.230 nan 0.000 0.432 522 E N 0.721 120.935 120.200 0.024 0.000 2.051 522 E HA -0.296 4.054 4.350 -0.000 0.000 0.192 522 E C 2.248 178.861 176.600 0.022 0.000 0.991 522 E CA 1.496 57.912 56.400 0.025 0.000 0.799 522 E CB 0.053 29.766 29.700 0.021 0.000 0.748 522 E HN 0.276 nan 8.360 nan 0.000 0.449 523 K N 0.159 120.570 120.400 0.017 0.000 2.026 523 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 523 K C 2.227 178.836 176.600 0.016 0.000 1.048 523 K CA 1.434 57.730 56.287 0.015 0.000 0.929 523 K CB -0.084 32.423 32.500 0.012 0.000 0.713 523 K HN 0.183 nan 8.250 nan 0.000 0.439 524 L N 0.589 121.822 121.223 0.016 0.000 2.072 524 L HA -0.119 4.221 4.340 -0.000 0.000 0.205 524 L C 2.268 179.148 176.870 0.018 0.000 1.079 524 L CA 1.257 56.106 54.840 0.015 0.000 0.752 524 L CB -0.307 41.760 42.059 0.013 0.000 0.906 524 L HN 0.236 nan 8.230 nan 0.000 0.436 525 E N 0.305 120.519 120.200 0.023 0.000 2.153 525 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 525 E C 2.138 178.756 176.600 0.031 0.000 0.988 525 E CA 1.060 57.478 56.400 0.029 0.000 0.811 525 E CB -0.111 29.614 29.700 0.041 0.000 0.746 525 E HN 0.468 nan 8.360 nan 0.000 0.466 526 R N 1.367 121.884 120.500 0.029 0.000 2.193 526 R HA -0.114 4.226 4.340 -0.000 0.000 0.229 526 R C 1.088 177.400 176.300 0.020 0.000 1.110 526 R CA 1.324 57.441 56.100 0.027 0.000 0.988 526 R CB -0.159 30.155 30.300 0.024 0.000 0.871 526 R HN 0.108 nan 8.270 nan 0.000 0.458 527 E N 0.574 120.784 120.200 0.016 0.000 2.445 527 E HA 0.180 4.530 4.350 -0.000 0.000 0.189 527 E C -0.042 176.563 176.600 0.009 0.000 1.069 527 E CA 0.328 56.734 56.400 0.011 0.000 0.871 527 E CB 0.564 30.270 29.700 0.009 0.000 0.991 527 E HN 0.499 nan 8.360 nan 0.000 0.481 528 A N 1.293 124.120 122.820 0.012 0.000 2.846 528 A HA -0.263 4.057 4.320 -0.000 0.000 0.287 528 A C -0.233 177.353 177.584 0.004 0.000 1.469 528 A CA 1.053 53.094 52.037 0.008 0.000 0.757 528 A CB -1.834 17.166 19.000 0.001 0.000 1.033 528 A HN 0.216 nan 8.150 nan 0.000 0.516 529 K N -0.365 120.040 120.400 0.009 0.000 2.267 529 K HA 0.635 4.955 4.320 -0.000 0.000 0.246 529 K C -0.148 176.458 176.600 0.010 0.000 0.954 529 K CA -0.536 55.756 56.287 0.007 0.000 0.824 529 K CB 1.569 34.073 32.500 0.007 0.000 1.167 529 K HN 0.229 nan 8.250 nan 0.000 0.431 530 T N 1.504 116.064 114.554 0.010 0.000 2.749 530 T HA 0.355 4.704 4.350 -0.000 0.000 0.295 530 T C -0.629 174.078 174.700 0.011 0.000 0.936 530 T CA -0.431 61.677 62.100 0.013 0.000 1.060 530 T CB 0.727 69.608 68.868 0.021 0.000 0.904 530 T HN 0.594 nan 8.240 nan 0.000 0.500 531 A N 3.941 126.768 122.820 0.011 0.000 2.293 531 A HA 0.653 4.973 4.320 -0.000 0.000 0.312 531 A C 0.207 177.793 177.584 0.003 0.000 1.309 531 A CA -0.791 51.251 52.037 0.007 0.000 0.839 531 A CB 0.285 19.291 19.000 0.011 0.000 1.155 531 A HN 0.804 nan 8.150 nan 0.000 0.501 532 V N 1.085 120.997 119.914 -0.004 0.000 2.617 532 V HA 0.719 4.839 4.120 -0.000 0.000 0.298 532 V C -0.071 176.015 176.094 -0.014 0.000 1.048 532 V CA -0.781 61.511 62.300 -0.013 0.000 0.964 532 V CB 1.023 32.831 31.823 -0.025 0.000 1.004 532 V HN 0.597 nan 8.190 nan 0.000 0.466 533 I N 3.324 123.884 120.570 -0.016 0.000 2.353 533 I HA 0.462 4.632 4.170 -0.000 0.000 0.293 533 I C -0.362 175.738 176.117 -0.029 0.000 0.992 533 I CA -0.660 60.630 61.300 -0.016 0.000 1.268 533 I CB 1.774 39.770 38.000 -0.008 0.000 1.387 533 I HN 0.430 nan 8.210 nan 0.000 0.478 534 V N 5.695 125.592 119.914 -0.028 0.000 2.398 534 V HA 0.745 4.864 4.120 -0.000 0.000 0.286 534 V C 0.202 176.274 176.094 -0.037 0.000 1.026 534 V CA -0.407 61.870 62.300 -0.038 0.000 0.868 534 V CB 1.258 33.062 31.823 -0.032 0.000 0.982 534 V HN 0.859 nan 8.190 nan 0.000 0.443 535 A N 5.726 128.514 122.820 -0.053 0.000 2.401 535 A HA 0.990 5.310 4.320 -0.000 0.000 0.310 535 A C -0.424 177.125 177.584 -0.058 0.000 1.075 535 A CA -0.911 51.097 52.037 -0.048 0.000 0.746 535 A CB 1.717 20.689 19.000 -0.048 0.000 1.277 535 A HN 0.955 nan 8.150 nan 0.000 0.425 536 R N 1.550 122.025 120.500 -0.041 0.000 2.621 536 R HA 0.496 4.836 4.340 -0.000 0.000 0.284 536 R C -1.100 175.185 176.300 -0.025 0.000 0.998 536 R CA -0.696 55.380 56.100 -0.040 0.000 0.895 536 R CB 0.821 31.102 30.300 -0.031 0.000 1.195 536 R HN 0.586 nan 8.270 nan 0.000 0.450 537 N N 1.727 120.413 118.700 -0.024 0.000 2.714 537 N HA -0.221 4.519 4.740 -0.000 0.000 0.252 537 N C 0.761 176.273 175.510 0.003 0.000 1.014 537 N CA 1.792 54.838 53.050 -0.007 0.000 0.735 537 N CB -1.168 37.317 38.487 -0.003 0.000 0.924 537 N HN 1.180 nan 8.380 nan 0.000 0.540 538 G N -1.327 107.475 108.800 0.003 0.000 2.189 538 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.267 538 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.267 538 G C 0.027 174.935 174.900 0.014 0.000 0.975 538 G CA 0.602 45.714 45.100 0.020 0.000 0.644 538 G HN 0.506 nan 8.290 nan 0.000 0.537 539 R N -0.019 120.483 120.500 0.002 0.000 2.494 539 R HA 0.493 4.833 4.340 -0.000 0.000 0.305 539 R C 0.179 176.476 176.300 -0.005 0.000 0.959 539 R CA -0.730 55.371 56.100 0.002 0.000 0.864 539 R CB 1.977 32.278 30.300 0.001 0.000 1.159 539 R HN 0.098 nan 8.270 nan 0.000 0.446 540 V N 4.226 124.139 119.914 -0.002 0.000 2.540 540 V HA -0.069 4.051 4.120 -0.000 0.000 0.297 540 V C 1.421 177.511 176.094 -0.006 0.000 1.024 540 V CA 0.773 63.070 62.300 -0.005 0.000 1.105 540 V CB 0.591 32.414 31.823 0.000 0.000 0.938 540 V HN 0.689 nan 8.190 nan 0.000 0.482 541 E N 2.953 123.147 120.200 -0.011 0.000 2.251 541 E HA 0.283 4.633 4.350 -0.000 0.000 0.194 541 E C 0.861 177.457 176.600 -0.006 0.000 0.964 541 E CA 0.969 57.363 56.400 -0.009 0.000 0.868 541 E CB 1.050 30.742 29.700 -0.013 0.000 0.828 541 E HN 0.909 nan 8.360 nan 0.000 0.481 542 G N 0.178 108.974 108.800 -0.007 0.000 2.323 542 G HA2 0.409 4.369 3.960 -0.000 0.000 0.291 542 G HA3 0.409 4.369 3.960 -0.000 0.000 0.291 542 G C -1.614 173.282 174.900 -0.006 0.000 1.278 542 G CA -0.867 44.231 45.100 -0.004 0.000 0.860 542 G HN -0.016 nan 8.290 nan 0.000 0.504 543 I N 0.345 120.913 120.570 -0.003 0.000 2.582 543 I HA 0.534 4.704 4.170 -0.000 0.000 0.292 543 I C -0.696 175.419 176.117 -0.004 0.000 1.066 543 I CA -0.808 60.490 61.300 -0.003 0.000 1.053 543 I CB 2.356 40.356 38.000 0.001 0.000 1.241 543 I HN 0.296 nan 8.210 nan 0.000 0.421 544 I N 4.604 125.170 120.570 -0.008 0.000 2.436 544 I HA 0.589 4.759 4.170 -0.000 0.000 0.289 544 I C -0.074 176.039 176.117 -0.005 0.000 1.010 544 I CA -0.567 60.728 61.300 -0.009 0.000 1.098 544 I CB 2.004 39.994 38.000 -0.017 0.000 1.266 544 I HN 0.586 nan 8.210 nan 0.000 0.434 545 A N 6.402 129.220 122.820 -0.003 0.000 2.317 545 A HA 0.827 5.146 4.320 -0.000 0.000 0.327 545 A C -0.764 176.819 177.584 -0.002 0.000 1.178 545 A CA -0.474 51.563 52.037 0.000 0.000 0.817 545 A CB 1.291 20.293 19.000 0.003 0.000 1.189 545 A HN 0.454 nan 8.150 nan 0.000 0.489 546 V N 2.128 122.043 119.914 0.002 0.000 2.588 546 V HA 0.698 4.818 4.120 -0.000 0.000 0.304 546 V C 0.112 176.208 176.094 0.002 0.000 1.042 546 V CA -0.133 62.168 62.300 0.002 0.000 0.877 546 V CB 1.931 33.760 31.823 0.010 0.000 0.996 546 V HN 1.200 nan 8.190 nan 0.000 0.425 547 S N 2.181 117.880 115.700 -0.003 0.000 2.599 547 S HA 0.820 5.289 4.470 -0.000 0.000 0.294 547 S C -1.453 173.141 174.600 -0.010 0.000 1.094 547 S CA -0.696 57.501 58.200 -0.005 0.000 0.931 547 S CB 2.431 65.627 63.200 -0.006 0.000 1.093 547 S HN 0.682 nan 8.310 nan 0.000 0.488 548 D N 0.949 121.340 120.400 -0.015 0.000 2.686 548 D HA 0.422 5.062 4.640 -0.000 0.000 0.249 548 D C -0.754 175.531 176.300 -0.026 0.000 1.260 548 D CA -0.044 53.943 54.000 -0.021 0.000 0.910 548 D CB 1.945 42.729 40.800 -0.026 0.000 1.323 548 D HN 0.574 nan 8.370 nan 0.000 0.561 549 T N 3.435 117.974 114.554 -0.026 0.000 2.930 549 T HA 0.202 4.552 4.350 -0.000 0.000 0.306 549 T C 0.823 175.499 174.700 -0.039 0.000 1.045 549 T CA -0.275 61.808 62.100 -0.028 0.000 1.134 549 T CB 0.332 69.186 68.868 -0.025 0.000 0.961 549 T HN 0.256 nan 8.240 nan 0.000 0.545 550 L N 2.981 124.177 121.223 -0.045 0.000 2.485 550 L HA 0.113 4.453 4.340 -0.000 0.000 0.275 550 L C 1.115 177.949 176.870 -0.062 0.000 1.207 550 L CA -0.030 54.773 54.840 -0.063 0.000 0.855 550 L CB 0.198 42.214 42.059 -0.071 0.000 1.114 550 L HN 0.541 nan 8.230 nan 0.000 0.485 551 K N 2.400 122.756 120.400 -0.074 0.000 2.414 551 K HA -0.042 4.278 4.320 -0.000 0.000 0.272 551 K C 0.990 177.550 176.600 -0.066 0.000 0.993 551 K CA -0.092 56.155 56.287 -0.066 0.000 0.964 551 K CB 0.537 32.992 32.500 -0.075 0.000 0.925 551 K HN 0.537 nan 8.250 nan 0.000 0.487 552 E N 0.677 120.847 120.200 -0.050 0.000 2.130 552 E HA -0.237 4.113 4.350 -0.000 0.000 0.196 552 E C 1.681 178.249 176.600 -0.052 0.000 0.998 552 E CA 1.927 58.300 56.400 -0.045 0.000 0.806 552 E CB 0.014 29.694 29.700 -0.033 0.000 0.738 552 E HN 0.646 nan 8.360 nan 0.000 0.459 553 S N 0.044 115.709 115.700 -0.059 0.000 2.522 553 S HA 0.130 4.600 4.470 -0.000 0.000 0.227 553 S C 1.993 176.534 174.600 -0.099 0.000 0.986 553 S CA 0.440 58.603 58.200 -0.063 0.000 0.929 553 S CB 0.301 63.472 63.200 -0.049 0.000 0.769 553 S HN 0.277 nan 8.310 nan 0.000 0.529 554 A N 2.750 125.490 122.820 -0.133 0.000 1.845 554 A HA -0.083 4.237 4.320 -0.000 0.000 0.215 554 A C 2.208 179.688 177.584 -0.174 0.000 1.195 554 A CA 1.773 53.683 52.037 -0.212 0.000 0.616 554 A CB -0.862 18.003 19.000 -0.224 0.000 0.832 554 A HN 0.563 nan 8.150 nan 0.000 0.443 555 K N -0.330 120.002 120.400 -0.114 0.000 2.009 555 K HA -0.126 4.193 4.320 -0.000 0.000 0.210 555 K C -0.760 175.804 176.600 -0.059 0.000 1.049 555 K CA 1.759 57.998 56.287 -0.080 0.000 0.929 555 K CB -0.785 31.681 32.500 -0.055 0.000 0.714 555 K HN 0.402 nan 8.250 nan 0.000 0.440 556 P HA -0.136 nan 4.420 nan 0.000 0.218 556 P C 0.927 178.213 177.300 -0.023 0.000 1.149 556 P CA 1.731 64.813 63.100 -0.030 0.000 0.817 556 P CB -0.013 31.672 31.700 -0.025 0.000 0.785 557 A N 0.153 122.950 122.820 -0.039 0.000 1.873 557 A HA -0.109 4.211 4.320 -0.000 0.000 0.215 557 A C 2.490 180.085 177.584 0.018 0.000 1.186 557 A CA 1.838 53.870 52.037 -0.008 0.000 0.616 557 A CB -1.651 17.332 19.000 -0.028 0.000 0.823 557 A HN 0.044 nan 8.150 nan 0.000 0.442 558 V N 0.155 120.048 119.914 -0.035 0.000 2.332 558 V HA -0.346 3.774 4.120 -0.000 0.000 0.248 558 V C 2.668 178.776 176.094 0.024 0.000 1.055 558 V CA 2.324 64.630 62.300 0.009 0.000 1.038 558 V CB -1.013 30.781 31.823 -0.049 0.000 0.651 558 V HN 0.638 nan 8.190 nan 0.000 0.450 559 Q N -0.644 119.157 119.800 0.002 0.000 2.061 559 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 559 Q C 2.398 178.409 176.000 0.017 0.000 0.984 559 Q CA 1.611 57.418 55.803 0.007 0.000 0.846 559 Q CB -0.204 28.533 28.738 -0.002 0.000 0.902 559 Q HN 0.623 nan 8.270 nan 0.000 0.421 560 E N 0.623 120.835 120.200 0.019 0.000 2.072 560 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 560 E C 2.171 178.791 176.600 0.033 0.000 0.985 560 E CA 0.737 57.151 56.400 0.023 0.000 0.801 560 E CB -0.120 29.593 29.700 0.022 0.000 0.750 560 E HN 0.374 nan 8.360 nan 0.000 0.452 561 L N 0.817 122.071 121.223 0.051 0.000 2.012 561 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 561 L C 2.516 179.413 176.870 0.044 0.000 1.073 561 L CA 1.414 56.289 54.840 0.058 0.000 0.748 561 L CB -0.369 41.751 42.059 0.101 0.000 0.891 561 L HN 0.052 nan 8.230 nan 0.000 0.431 562 K N -0.283 120.144 120.400 0.044 0.000 2.063 562 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 562 K C 2.249 178.864 176.600 0.025 0.000 1.048 562 K CA 1.323 57.631 56.287 0.034 0.000 0.928 562 K CB -0.205 32.314 32.500 0.032 0.000 0.713 562 K HN 0.138 nan 8.250 nan 0.000 0.442 563 R N 0.617 121.130 120.500 0.022 0.000 2.152 563 R HA -0.035 4.305 4.340 -0.000 0.000 0.232 563 R C 1.797 178.106 176.300 0.016 0.000 1.117 563 R CA 1.248 57.358 56.100 0.016 0.000 0.981 563 R CB 0.001 30.310 30.300 0.014 0.000 0.870 563 R HN 0.161 nan 8.270 nan 0.000 0.451 564 M N -1.173 118.438 119.600 0.018 0.000 2.618 564 M HA 0.145 4.625 4.480 -0.000 0.000 0.240 564 M C 0.873 177.181 176.300 0.014 0.000 1.123 564 M CA 0.833 56.143 55.300 0.015 0.000 1.060 564 M CB 1.072 33.681 32.600 0.016 0.000 1.535 564 M HN 0.421 nan 8.290 nan 0.000 0.507 565 G N 1.480 110.290 108.800 0.017 0.000 2.132 565 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.234 565 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.234 565 G C -0.000 174.910 174.900 0.017 0.000 0.989 565 G CA -0.369 44.741 45.100 0.016 0.000 0.676 565 G HN 0.452 nan 8.290 nan 0.000 0.522 566 I N 0.860 121.443 120.570 0.021 0.000 2.353 566 I HA 0.307 4.476 4.170 -0.000 0.000 0.293 566 I C 0.711 176.847 176.117 0.030 0.000 0.992 566 I CA -0.758 60.555 61.300 0.021 0.000 1.268 566 I CB 1.252 39.262 38.000 0.017 0.000 1.387 566 I HN -0.060 nan 8.210 nan 0.000 0.478 567 K N 5.066 125.482 120.400 0.028 0.000 2.368 567 K HA 0.387 4.707 4.320 -0.000 0.000 0.282 567 K C -0.917 175.713 176.600 0.050 0.000 1.035 567 K CA -0.312 55.998 56.287 0.038 0.000 0.973 567 K CB 1.090 33.611 32.500 0.035 0.000 0.957 567 K HN 0.301 nan 8.250 nan 0.000 0.474 568 V N 2.075 122.033 119.914 0.074 0.000 2.495 568 V HA 0.582 4.702 4.120 -0.000 0.000 0.298 568 V C 0.417 176.585 176.094 0.123 0.000 1.031 568 V CA -0.731 61.641 62.300 0.120 0.000 0.871 568 V CB 1.702 33.627 31.823 0.170 0.000 0.988 568 V HN 0.993 nan 8.190 nan 0.000 0.432 569 G N 3.294 112.181 108.800 0.145 0.000 2.798 569 G HA2 0.806 4.766 3.960 -0.000 0.000 0.286 569 G HA3 0.806 4.766 3.960 -0.000 0.000 0.286 569 G C -1.422 173.578 174.900 0.166 0.000 1.389 569 G CA -0.735 44.441 45.100 0.127 0.000 0.894 569 G HN 0.635 nan 8.290 nan 0.000 0.488 570 M N 0.497 120.165 119.600 0.113 0.000 2.446 570 M HA 0.738 5.218 4.480 -0.000 0.000 0.294 570 M C -2.035 174.298 176.300 0.055 0.000 1.158 570 M CA -0.946 54.413 55.300 0.098 0.000 0.899 570 M CB 2.481 35.114 32.600 0.055 0.000 1.687 570 M HN 0.529 nan 8.290 nan 0.000 0.455 571 I N 2.645 123.257 120.570 0.070 0.000 2.545 571 I HA 0.709 4.879 4.170 -0.000 0.000 0.292 571 I C -1.346 174.783 176.117 0.020 0.000 1.040 571 I CA 0.024 61.353 61.300 0.049 0.000 1.068 571 I CB 2.296 40.382 38.000 0.142 0.000 1.251 571 I HN 0.815 nan 8.210 nan 0.000 0.424 572 T N 3.171 117.689 114.554 -0.059 0.000 2.942 572 T HA 0.398 4.748 4.350 -0.000 0.000 0.327 572 T C 0.467 175.102 174.700 -0.108 0.000 1.360 572 T CA -0.000 62.058 62.100 -0.069 0.000 1.055 572 T CB 1.429 70.241 68.868 -0.092 0.000 1.261 572 T HN 0.737 nan 8.240 nan 0.000 0.485 573 G N 1.744 110.507 108.800 -0.061 0.000 2.813 573 G HA2 0.148 4.108 3.960 -0.000 0.000 0.209 573 G HA3 0.148 4.108 3.960 -0.000 0.000 0.209 573 G C 0.237 175.090 174.900 -0.079 0.000 1.150 573 G CA 0.027 45.089 45.100 -0.064 0.000 0.785 573 G HN 0.666 nan 8.290 nan 0.000 0.535 574 D N 0.486 120.834 120.400 -0.087 0.000 2.398 574 D HA 0.161 4.801 4.640 -0.000 0.000 0.247 574 D C 0.660 176.883 176.300 -0.129 0.000 1.227 574 D CA -0.388 53.569 54.000 -0.072 0.000 0.980 574 D CB 0.529 41.302 40.800 -0.045 0.000 1.106 574 D HN 0.379 nan 8.370 nan 0.000 0.493 575 N N -1.122 117.539 118.700 -0.064 0.000 2.453 575 N HA -0.029 4.711 4.740 -0.000 0.000 0.253 575 N C 0.511 176.002 175.510 -0.033 0.000 1.252 575 N CA -0.389 52.645 53.050 -0.026 0.000 0.917 575 N CB 0.543 39.054 38.487 0.040 0.000 1.117 575 N HN 0.476 nan 8.380 nan 0.000 0.442 576 W N 0.253 121.563 121.300 0.016 0.000 2.338 576 W HA -0.068 4.592 4.660 -0.000 0.000 0.304 576 W C 2.666 179.193 176.519 0.013 0.000 1.212 576 W CA 0.916 58.271 57.345 0.016 0.000 1.264 576 W CB -0.122 29.346 29.460 0.014 0.000 1.142 576 W HN 0.628 nan 8.180 nan 0.000 0.512 577 R N -0.004 120.645 120.500 0.248 0.000 2.081 577 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 577 R C 2.474 178.834 176.300 0.100 0.000 1.131 577 R CA 1.850 58.041 56.100 0.153 0.000 0.960 577 R CB -0.748 29.615 30.300 0.105 0.000 0.856 577 R HN 0.061 nan 8.270 nan 0.000 0.436 578 S N -0.305 115.436 115.700 0.068 0.000 2.368 578 S HA -0.094 4.376 4.470 -0.000 0.000 0.224 578 S C 1.974 176.589 174.600 0.024 0.000 1.029 578 S CA 1.123 59.343 58.200 0.034 0.000 0.988 578 S CB -0.202 63.006 63.200 0.014 0.000 0.838 578 S HN 0.515 nan 8.310 nan 0.000 0.462 579 A N 1.441 124.266 122.820 0.010 0.000 1.940 579 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 579 A C 2.096 179.705 177.584 0.043 0.000 1.176 579 A CA 1.597 53.623 52.037 -0.018 0.000 0.631 579 A CB -0.563 18.360 19.000 -0.129 0.000 0.814 579 A HN 0.594 nan 8.150 nan 0.000 0.446 580 E N -0.375 119.891 120.200 0.109 0.000 2.285 580 E HA 0.033 4.383 4.350 -0.000 0.000 0.194 580 E C 2.239 178.883 176.600 0.073 0.000 0.997 580 E CA 0.843 57.318 56.400 0.125 0.000 0.845 580 E CB -0.325 29.483 29.700 0.179 0.000 0.782 580 E HN 0.595 nan 8.360 nan 0.000 0.491 581 A N 1.397 124.250 122.820 0.055 0.000 1.898 581 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 581 A C 2.254 179.848 177.584 0.018 0.000 1.181 581 A CA 0.897 52.954 52.037 0.033 0.000 0.620 581 A CB -0.555 18.461 19.000 0.026 0.000 0.819 581 A HN 0.141 nan 8.150 nan 0.000 0.442 582 I N -0.753 119.824 120.570 0.011 0.000 2.286 582 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 582 I C 2.795 178.912 176.117 -0.000 0.000 1.115 582 I CA 1.386 62.682 61.300 -0.007 0.000 1.392 582 I CB -0.252 37.735 38.000 -0.021 0.000 1.065 582 I HN 0.392 nan 8.210 nan 0.000 0.418 583 S N 0.747 116.460 115.700 0.022 0.000 2.370 583 S HA -0.259 4.211 4.470 -0.000 0.000 0.226 583 S C 2.284 176.899 174.600 0.026 0.000 1.033 583 S CA 1.605 59.825 58.200 0.033 0.000 1.011 583 S CB -0.277 62.962 63.200 0.065 0.000 0.852 583 S HN 0.346 nan 8.310 nan 0.000 0.457 584 R N 0.631 121.147 120.500 0.026 0.000 2.073 584 R HA -0.098 4.242 4.340 -0.000 0.000 0.234 584 R C 2.134 178.437 176.300 0.006 0.000 1.134 584 R CA 1.934 58.046 56.100 0.019 0.000 0.952 584 R CB -0.436 29.876 30.300 0.020 0.000 0.850 584 R HN 0.552 nan 8.270 nan 0.000 0.433 585 E N 0.255 120.454 120.200 -0.001 0.000 2.118 585 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 585 E C 1.841 178.429 176.600 -0.020 0.000 0.992 585 E CA 1.330 57.723 56.400 -0.012 0.000 0.804 585 E CB -0.018 29.670 29.700 -0.020 0.000 0.741 585 E HN 0.413 nan 8.360 nan 0.000 0.458 586 L N 0.092 121.301 121.223 -0.022 0.000 2.616 586 L HA 0.112 4.452 4.340 -0.000 0.000 0.229 586 L C 0.552 177.416 176.870 -0.011 0.000 1.110 586 L CA -0.214 54.606 54.840 -0.032 0.000 0.884 586 L CB -0.288 41.736 42.059 -0.057 0.000 1.115 586 L HN 0.187 nan 8.230 nan 0.000 0.481 587 N N 1.752 120.453 118.700 0.002 0.000 2.688 587 N HA -0.191 4.549 4.740 -0.000 0.000 0.258 587 N C -0.219 175.306 175.510 0.024 0.000 1.016 587 N CA -0.312 52.746 53.050 0.014 0.000 0.747 587 N CB -0.493 38.001 38.487 0.012 0.000 0.895 587 N HN 0.291 nan 8.380 nan 0.000 0.543 588 L N 0.454 121.696 121.223 0.031 0.000 2.473 588 L HA 0.071 4.411 4.340 -0.000 0.000 0.268 588 L C 1.472 178.375 176.870 0.055 0.000 1.215 588 L CA -0.244 54.625 54.840 0.048 0.000 0.823 588 L CB 0.365 42.457 42.059 0.055 0.000 1.099 588 L HN 0.260 nan 8.230 nan 0.000 0.483 589 D N 1.384 121.821 120.400 0.062 0.000 2.327 589 D HA 0.210 4.850 4.640 -0.000 0.000 0.205 589 D C -0.004 176.338 176.300 0.069 0.000 0.989 589 D CA 0.909 54.944 54.000 0.059 0.000 0.873 589 D CB 0.650 41.482 40.800 0.053 0.000 0.955 589 D HN 0.230 nan 8.370 nan 0.000 0.515 590 L N 0.571 121.843 121.223 0.082 0.000 2.493 590 L HA 0.389 4.729 4.340 -0.000 0.000 0.265 590 L C -1.130 175.804 176.870 0.107 0.000 0.954 590 L CA -0.745 54.153 54.840 0.096 0.000 0.844 590 L CB 3.181 45.292 42.059 0.087 0.000 1.302 590 L HN -0.387 nan 8.230 nan 0.000 0.405 591 V N 4.010 124.010 119.914 0.143 0.000 2.588 591 V HA 0.542 4.662 4.120 -0.000 0.000 0.304 591 V C -0.415 175.748 176.094 0.116 0.000 1.042 591 V CA -0.308 62.063 62.300 0.118 0.000 0.877 591 V CB 2.334 34.260 31.823 0.172 0.000 0.996 591 V HN 0.517 nan 8.190 nan 0.000 0.425 592 I N 4.338 124.879 120.570 -0.047 0.000 2.466 592 I HA 0.762 4.932 4.170 -0.000 0.000 0.279 592 I C 0.208 176.083 176.117 -0.404 0.000 1.033 592 I CA -0.228 61.010 61.300 -0.102 0.000 1.123 592 I CB 1.544 39.555 38.000 0.018 0.000 1.237 592 I HN 0.685 nan 8.210 nan 0.000 0.460 593 A N 3.851 126.051 122.820 -1.033 0.000 2.346 593 A HA 0.721 5.040 4.320 -0.000 0.000 0.313 593 A C 0.333 177.425 177.584 -0.821 0.000 1.140 593 A CA -0.416 50.966 52.037 -1.092 0.000 0.826 593 A CB 0.805 18.866 19.000 -1.566 0.000 1.332 593 A HN 0.772 nan 8.150 nan 0.000 0.457 594 E N -1.152 118.743 120.200 -0.510 0.000 2.476 594 E HA -0.146 4.204 4.350 -0.000 0.000 0.251 594 E C -0.596 175.946 176.600 -0.097 0.000 1.130 594 E CA 0.509 56.781 56.400 -0.212 0.000 0.736 594 E CB -1.801 27.854 29.700 -0.075 0.000 1.298 594 E HN 0.393 nan 8.360 nan 0.000 0.400 595 V N 1.688 121.533 119.914 -0.116 0.000 2.479 595 V HA 0.032 4.152 4.120 -0.000 0.000 0.281 595 V C 1.092 177.156 176.094 -0.049 0.000 1.031 595 V CA 0.261 62.527 62.300 -0.057 0.000 1.038 595 V CB 0.504 32.295 31.823 -0.052 0.000 0.981 595 V HN 0.191 nan 8.190 nan 0.000 0.478 596 L N 7.372 128.570 121.223 -0.043 0.000 2.473 596 L HA 0.230 4.570 4.340 -0.000 0.000 0.268 596 L C -1.907 174.878 176.870 -0.143 0.000 1.215 596 L CA -1.493 53.300 54.840 -0.079 0.000 0.823 596 L CB 0.098 42.115 42.059 -0.070 0.000 1.099 596 L HN 0.427 nan 8.230 nan 0.000 0.483 597 P HA -0.075 nan 4.420 nan 0.000 0.263 597 P C -0.266 176.680 177.300 -0.589 0.000 1.175 597 P CA 0.428 63.342 63.100 -0.310 0.000 0.761 597 P CB 0.087 31.592 31.700 -0.325 0.000 0.794 598 H N 0.612 119.677 119.070 -0.008 0.000 2.845 598 H HA -0.223 4.333 4.556 -0.000 0.000 0.296 598 H C 0.377 175.689 175.328 -0.028 0.000 1.116 598 H CA 1.286 57.321 56.048 -0.021 0.000 1.162 598 H CB -2.726 27.026 29.762 -0.017 0.000 1.338 598 H HN 0.414 nan 8.280 nan 0.000 0.370 599 Q N 0.344 120.167 119.800 0.037 0.000 2.356 599 Q HA 0.159 4.499 4.340 -0.000 0.000 0.205 599 Q C 1.718 177.718 176.000 0.001 0.000 0.901 599 Q CA 0.567 56.393 55.803 0.039 0.000 0.938 599 Q CB 0.244 28.984 28.738 0.003 0.000 1.081 599 Q HN 0.702 nan 8.270 nan 0.000 0.517 600 K N 0.584 120.969 120.400 -0.025 0.000 2.057 600 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 600 K C 2.150 178.673 176.600 -0.127 0.000 1.049 600 K CA 1.688 57.933 56.287 -0.070 0.000 0.931 600 K CB 0.011 32.455 32.500 -0.092 0.000 0.714 600 K HN 0.170 nan 8.250 nan 0.000 0.440 601 S N 0.894 116.516 115.700 -0.129 0.000 2.402 601 S HA -0.138 4.332 4.470 -0.000 0.000 0.229 601 S C 1.940 176.493 174.600 -0.077 0.000 1.021 601 S CA 1.056 59.169 58.200 -0.146 0.000 0.974 601 S CB -0.068 63.058 63.200 -0.123 0.000 0.800 601 S HN 0.178 nan 8.310 nan 0.000 0.484 602 E N 1.514 121.694 120.200 -0.034 0.000 2.106 602 E HA -0.072 4.278 4.350 -0.000 0.000 0.192 602 E C 2.104 178.700 176.600 -0.006 0.000 0.984 602 E CA 1.177 57.571 56.400 -0.009 0.000 0.806 602 E CB -0.193 29.518 29.700 0.018 0.000 0.750 602 E HN 0.507 nan 8.360 nan 0.000 0.458 603 E N -0.280 119.916 120.200 -0.008 0.000 2.072 603 E HA -0.095 4.255 4.350 -0.000 0.000 0.190 603 E C 2.237 178.841 176.600 0.007 0.000 0.982 603 E CA 0.780 57.187 56.400 0.011 0.000 0.803 603 E CB -0.330 29.382 29.700 0.021 0.000 0.755 603 E HN 0.168 nan 8.360 nan 0.000 0.453 604 V N 1.931 121.830 119.914 -0.025 0.000 2.287 604 V HA -0.285 3.834 4.120 -0.000 0.000 0.248 604 V C 2.578 178.664 176.094 -0.012 0.000 1.053 604 V CA 2.131 64.418 62.300 -0.022 0.000 1.027 604 V CB -0.489 31.279 31.823 -0.092 0.000 0.646 604 V HN 0.241 nan 8.190 nan 0.000 0.447 605 K N 0.062 120.448 120.400 -0.022 0.000 2.057 605 K HA -0.228 4.092 4.320 -0.000 0.000 0.207 605 K C 2.237 178.837 176.600 0.001 0.000 1.049 605 K CA 1.636 57.916 56.287 -0.013 0.000 0.931 605 K CB -0.130 32.360 32.500 -0.017 0.000 0.714 605 K HN 0.417 nan 8.250 nan 0.000 0.440 606 K N 0.393 120.798 120.400 0.008 0.000 2.026 606 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 606 K C 2.119 178.732 176.600 0.021 0.000 1.048 606 K CA 1.301 57.598 56.287 0.017 0.000 0.929 606 K CB -0.224 32.291 32.500 0.025 0.000 0.713 606 K HN 0.100 nan 8.250 nan 0.000 0.439 607 L N 1.959 123.197 121.223 0.025 0.000 2.083 607 L HA -0.185 4.154 4.340 -0.000 0.000 0.209 607 L C 1.975 178.858 176.870 0.021 0.000 1.083 607 L CA 1.669 56.526 54.840 0.029 0.000 0.752 607 L CB -0.358 41.724 42.059 0.038 0.000 0.899 607 L HN 0.161 nan 8.230 nan 0.000 0.433 608 Q N -0.865 118.944 119.800 0.015 0.000 2.368 608 Q HA -0.156 4.183 4.340 -0.000 0.000 0.210 608 Q C 2.162 178.168 176.000 0.009 0.000 0.982 608 Q CA 1.002 56.811 55.803 0.010 0.000 0.884 608 Q CB -0.310 28.430 28.738 0.004 0.000 0.933 608 Q HN 0.691 nan 8.270 nan 0.000 0.460 609 A N 2.075 124.901 122.820 0.010 0.000 2.024 609 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 609 A C 1.942 179.532 177.584 0.010 0.000 1.164 609 A CA 1.849 53.891 52.037 0.010 0.000 0.643 609 A CB -0.190 18.816 19.000 0.011 0.000 0.806 609 A HN 0.418 nan 8.150 nan 0.000 0.451 610 K N -1.972 118.436 120.400 0.013 0.000 2.450 610 K HA 0.222 4.542 4.320 -0.000 0.000 0.206 610 K C -0.468 176.140 176.600 0.013 0.000 1.148 610 K CA -0.167 56.127 56.287 0.013 0.000 1.014 610 K CB 0.531 33.040 32.500 0.015 0.000 0.966 610 K HN 0.229 nan 8.250 nan 0.000 0.566 611 E N 1.331 121.540 120.200 0.014 0.000 2.299 611 E HA 0.293 4.643 4.350 -0.000 0.000 0.265 611 E C -0.956 175.650 176.600 0.010 0.000 0.911 611 E CA -0.993 55.415 56.400 0.013 0.000 0.789 611 E CB 2.675 32.385 29.700 0.017 0.000 1.246 611 E HN -0.097 nan 8.360 nan 0.000 0.427 612 V N 1.828 121.746 119.914 0.007 0.000 2.348 612 V HA 0.195 4.315 4.120 -0.000 0.000 0.270 612 V C -0.107 175.989 176.094 0.004 0.000 1.037 612 V CA -0.608 61.694 62.300 0.005 0.000 0.872 612 V CB 1.151 32.976 31.823 0.002 0.000 1.002 612 V HN 0.331 nan 8.190 nan 0.000 0.464 613 V N 4.697 124.616 119.914 0.008 0.000 2.398 613 V HA 0.704 4.824 4.120 -0.000 0.000 0.286 613 V C 0.489 176.590 176.094 0.012 0.000 1.026 613 V CA -0.557 61.750 62.300 0.013 0.000 0.868 613 V CB 1.666 33.508 31.823 0.031 0.000 0.982 613 V HN 0.919 nan 8.190 nan 0.000 0.443 614 A N 5.210 128.021 122.820 -0.016 0.000 2.274 614 A HA 0.753 5.073 4.320 -0.000 0.000 0.309 614 A C -0.960 176.604 177.584 -0.033 0.000 1.226 614 A CA -0.309 51.708 52.037 -0.034 0.000 0.853 614 A CB 0.376 19.318 19.000 -0.097 0.000 1.146 614 A HN 0.753 nan 8.150 nan 0.000 0.518 615 F N 3.543 123.417 119.950 -0.126 0.000 2.436 615 F HA 0.596 5.122 4.527 -0.000 0.000 0.340 615 F C -0.626 175.079 175.800 -0.157 0.000 1.113 615 F CA -0.620 57.298 58.000 -0.136 0.000 1.022 615 F CB 1.671 40.625 39.000 -0.076 0.000 1.128 615 F HN 0.302 nan 8.300 nan 0.000 0.466 616 V N 6.394 125.697 119.914 -1.018 0.000 2.378 616 V HA 0.848 4.968 4.120 -0.000 0.000 0.288 616 V C 0.167 175.779 176.094 -0.803 0.000 1.016 616 V CA -0.015 61.860 62.300 -0.708 0.000 0.840 616 V CB 0.543 31.945 31.823 -0.702 0.000 0.994 616 V HN 1.064 nan 8.190 nan 0.000 0.431 617 G N 3.015 111.587 108.800 -0.381 0.000 2.846 617 G HA2 0.432 4.392 3.960 -0.000 0.000 0.299 617 G HA3 0.432 4.392 3.960 -0.000 0.000 0.299 617 G C -1.759 173.145 174.900 0.007 0.000 1.242 617 G CA -0.393 44.615 45.100 -0.153 0.000 0.800 617 G HN 0.508 nan 8.290 nan 0.000 0.538 618 D N 0.025 120.468 120.400 0.072 0.000 2.274 618 D HA 0.418 5.057 4.640 -0.000 0.000 0.239 618 D C 1.305 177.652 176.300 0.078 0.000 1.104 618 D CA -0.032 54.002 54.000 0.056 0.000 0.840 618 D CB 1.241 42.072 40.800 0.052 0.000 1.100 618 D HN 0.499 nan 8.370 nan 0.000 0.477 619 G N 3.575 112.408 108.800 0.055 0.000 2.990 619 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.206 619 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.206 619 G C 1.063 175.988 174.900 0.043 0.000 1.169 619 G CA 0.129 45.262 45.100 0.055 0.000 0.819 619 G HN 0.566 nan 8.290 nan 0.000 0.517 620 I N -0.181 120.414 120.570 0.041 0.000 3.570 620 I HA 0.085 4.255 4.170 -0.000 0.000 0.270 620 I C 1.419 177.556 176.117 0.033 0.000 1.162 620 I CA 0.385 61.702 61.300 0.030 0.000 1.413 620 I CB -0.701 37.311 38.000 0.020 0.000 1.437 620 I HN 0.003 nan 8.210 nan 0.000 0.457 621 N N 1.111 119.835 118.700 0.040 0.000 2.422 621 N HA -0.031 4.709 4.740 -0.000 0.000 0.181 621 N C -0.020 175.523 175.510 0.054 0.000 1.080 621 N CA 0.744 53.818 53.050 0.040 0.000 0.893 621 N CB 0.465 38.972 38.487 0.033 0.000 0.973 621 N HN 0.352 nan 8.380 nan 0.000 0.456 622 D N -0.084 120.364 120.400 0.080 0.000 2.623 622 D HA 0.242 4.882 4.640 -0.000 0.000 0.252 622 D C 1.199 177.524 176.300 0.042 0.000 1.294 622 D CA -0.152 53.904 54.000 0.094 0.000 0.824 622 D CB 0.470 41.442 40.800 0.287 0.000 1.070 622 D HN 0.008 nan 8.370 nan 0.000 0.487 623 A N 1.705 124.541 122.820 0.025 0.000 1.908 623 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 623 A C -0.258 177.303 177.584 -0.038 0.000 1.181 623 A CA 1.318 53.360 52.037 0.008 0.000 0.627 623 A CB -1.134 17.872 19.000 0.009 0.000 0.818 623 A HN 0.167 nan 8.150 nan 0.000 0.445 624 P HA -0.104 nan 4.420 nan 0.000 0.216 624 P C 1.698 178.900 177.300 -0.163 0.000 1.150 624 P CA 1.869 64.916 63.100 -0.088 0.000 0.837 624 P CB -0.086 31.571 31.700 -0.072 0.000 0.786 625 A N -0.814 121.829 122.820 -0.294 0.000 1.929 625 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 625 A C 2.181 179.486 177.584 -0.465 0.000 1.176 625 A CA 1.184 52.868 52.037 -0.589 0.000 0.628 625 A CB -1.587 16.653 19.000 -1.266 0.000 0.816 625 A HN 0.097 nan 8.150 nan 0.000 0.444 626 L N -0.694 120.406 121.223 -0.205 0.000 2.083 626 L HA -0.207 4.133 4.340 -0.000 0.000 0.209 626 L C 3.059 179.928 176.870 -0.002 0.000 1.083 626 L CA 1.133 56.003 54.840 0.050 0.000 0.752 626 L CB -0.453 41.680 42.059 0.124 0.000 0.899 626 L HN 0.436 nan 8.230 nan 0.000 0.433 627 A N -0.632 122.164 122.820 -0.040 0.000 1.898 627 A HA -0.245 4.075 4.320 -0.000 0.000 0.216 627 A C 2.206 179.765 177.584 -0.041 0.000 1.181 627 A CA 1.619 53.637 52.037 -0.031 0.000 0.620 627 A CB -0.447 18.532 19.000 -0.035 0.000 0.819 627 A HN 0.389 nan 8.150 nan 0.000 0.442 628 Q N 0.513 120.269 119.800 -0.074 0.000 2.079 628 Q HA 0.138 4.478 4.340 -0.000 0.000 0.200 628 Q C 1.084 177.056 176.000 -0.045 0.000 0.974 628 Q CA 1.064 56.827 55.803 -0.068 0.000 0.840 628 Q CB -0.759 27.919 28.738 -0.099 0.000 0.898 628 Q HN 0.586 nan 8.270 nan 0.000 0.430 629 A N 0.874 123.670 122.820 -0.041 0.000 2.507 629 A HA -0.054 4.266 4.320 -0.000 0.000 0.235 629 A C 0.634 178.223 177.584 0.008 0.000 1.070 629 A CA 0.431 52.472 52.037 0.006 0.000 0.768 629 A CB -0.025 19.021 19.000 0.075 0.000 1.011 629 A HN 0.505 nan 8.150 nan 0.000 0.502 630 D N -0.596 119.810 120.400 0.010 0.000 2.144 630 D HA -0.084 4.556 4.640 -0.000 0.000 0.199 630 D C 0.092 176.397 176.300 0.007 0.000 0.984 630 D CA 1.512 55.516 54.000 0.005 0.000 0.834 630 D CB 0.029 40.831 40.800 0.003 0.000 0.955 630 D HN 0.305 nan 8.370 nan 0.000 0.465 631 L N 0.264 121.495 121.223 0.013 0.000 2.404 631 L HA 0.485 4.825 4.340 -0.000 0.000 0.272 631 L C -0.472 176.417 176.870 0.031 0.000 0.980 631 L CA -0.465 54.382 54.840 0.011 0.000 0.836 631 L CB 2.095 44.151 42.059 -0.006 0.000 1.238 631 L HN -0.164 nan 8.230 nan 0.000 0.408 632 G N 5.975 114.799 108.800 0.040 0.000 2.335 632 G HA2 0.627 4.587 3.960 -0.000 0.000 0.316 632 G HA3 0.627 4.587 3.960 -0.000 0.000 0.316 632 G C -0.861 174.062 174.900 0.038 0.000 1.129 632 G CA -0.374 44.774 45.100 0.080 0.000 0.899 632 G HN 0.564 nan 8.290 nan 0.000 0.448 633 I N 2.055 122.633 120.570 0.012 0.000 2.410 633 I HA 0.445 4.615 4.170 -0.000 0.000 0.286 633 I C 0.443 176.548 176.117 -0.020 0.000 1.009 633 I CA -0.814 60.472 61.300 -0.024 0.000 1.111 633 I CB 2.029 39.985 38.000 -0.074 0.000 1.262 633 I HN 0.533 nan 8.210 nan 0.000 0.443 634 A N 6.496 129.319 122.820 0.005 0.000 2.309 634 A HA 0.762 5.082 4.320 -0.000 0.000 0.298 634 A C -0.469 177.117 177.584 0.004 0.000 1.165 634 A CA -0.397 51.647 52.037 0.012 0.000 0.821 634 A CB 1.029 20.044 19.000 0.026 0.000 1.102 634 A HN 0.471 nan 8.150 nan 0.000 0.500 635 V N 1.268 121.185 119.914 0.005 0.000 2.555 635 V HA 0.668 4.788 4.120 -0.000 0.000 0.302 635 V C 0.973 177.073 176.094 0.010 0.000 1.038 635 V CA 0.611 62.918 62.300 0.011 0.000 0.887 635 V CB 1.322 33.159 31.823 0.024 0.000 0.991 635 V HN 1.974 nan 8.190 nan 0.000 0.434 636 G N 3.715 112.520 108.800 0.008 0.000 2.289 636 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.280 636 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.280 636 G C 0.907 175.810 174.900 0.004 0.000 1.089 636 G CA 0.684 45.786 45.100 0.004 0.000 0.939 636 G HN 1.246 nan 8.290 nan 0.000 0.499 637 S N -0.587 115.116 115.700 0.005 0.000 2.423 637 S HA 0.394 4.863 4.470 -0.000 0.000 0.231 637 S C 2.138 176.740 174.600 0.004 0.000 1.014 637 S CA 1.290 59.493 58.200 0.006 0.000 0.965 637 S CB -0.030 63.174 63.200 0.007 0.000 0.785 637 S HN 2.609 nan 8.310 nan 0.000 0.495 638 G N 0.951 109.752 108.800 0.002 0.000 2.741 638 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.222 638 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.222 638 G C 0.565 175.466 174.900 0.002 0.000 1.364 638 G CA 0.409 45.510 45.100 0.001 0.000 0.866 638 G HN 1.290 nan 8.290 nan 0.000 0.555 639 S N -0.885 114.816 115.700 0.001 0.000 2.522 639 S HA 0.142 4.612 4.470 -0.000 0.000 0.227 639 S C 0.610 175.211 174.600 0.002 0.000 0.986 639 S CA 1.496 59.697 58.200 0.001 0.000 0.929 639 S CB 0.247 63.448 63.200 0.001 0.000 0.769 639 S HN 0.846 nan 8.310 nan 0.000 0.529 640 D N 2.027 122.429 120.400 0.002 0.000 2.329 640 D HA 0.271 4.911 4.640 -0.000 0.000 0.232 640 D C 0.642 176.944 176.300 0.004 0.000 1.088 640 D CA -0.321 53.681 54.000 0.003 0.000 0.835 640 D CB 1.972 42.774 40.800 0.002 0.000 1.078 640 D HN 0.190 nan 8.370 nan 0.000 0.495 641 V N 1.952 121.868 119.914 0.004 0.000 3.271 641 V HA 0.353 4.473 4.120 -0.000 0.000 0.327 641 V C 1.731 177.828 176.094 0.005 0.000 1.389 641 V CA 0.448 62.751 62.300 0.005 0.000 1.156 641 V CB 0.019 31.845 31.823 0.005 0.000 1.103 641 V HN 0.476 nan 8.190 nan 0.000 0.453 642 A N 1.923 124.746 122.820 0.005 0.000 1.892 642 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 642 A C 2.157 179.744 177.584 0.005 0.000 1.188 642 A CA 2.868 54.908 52.037 0.004 0.000 0.631 642 A CB -0.554 18.448 19.000 0.004 0.000 0.822 642 A HN 1.438 nan 8.150 nan 0.000 0.447 643 V N -3.425 116.493 119.914 0.007 0.000 3.605 643 V HA 0.283 4.402 4.120 -0.000 0.000 0.284 643 V C 0.086 176.187 176.094 0.010 0.000 1.386 643 V CA 0.046 62.351 62.300 0.008 0.000 1.053 643 V CB -0.405 31.422 31.823 0.007 0.000 0.857 643 V HN 0.289 nan 8.190 nan 0.000 0.436 644 E N 2.371 122.577 120.200 0.012 0.000 2.366 644 E HA 0.385 4.735 4.350 -0.000 0.000 0.266 644 E C 0.318 176.929 176.600 0.017 0.000 1.015 644 E CA 0.332 56.742 56.400 0.016 0.000 0.906 644 E CB 0.915 30.625 29.700 0.015 0.000 0.979 644 E HN 0.521 nan 8.360 nan 0.000 0.443 645 S N 1.463 117.177 115.700 0.023 0.000 2.617 645 S HA 0.792 5.262 4.470 -0.000 0.000 0.269 645 S C 0.190 174.808 174.600 0.031 0.000 1.292 645 S CA 0.003 58.217 58.200 0.024 0.000 1.010 645 S CB 1.318 64.534 63.200 0.025 0.000 0.944 645 S HN 0.732 nan 8.310 nan 0.000 0.536 646 G N 0.947 109.763 108.800 0.028 0.000 2.334 646 G HA2 0.031 3.991 3.960 -0.000 0.000 0.566 646 G HA3 0.031 3.991 3.960 -0.000 0.000 0.566 646 G C -0.490 174.421 174.900 0.019 0.000 1.413 646 G CA -0.696 44.423 45.100 0.032 0.000 0.993 646 G HN 0.545 nan 8.290 nan 0.000 0.642 647 D N -0.665 119.745 120.400 0.017 0.000 2.194 647 D HA 0.057 4.697 4.640 -0.000 0.000 0.204 647 D C 1.089 177.393 176.300 0.006 0.000 0.964 647 D CA 1.262 55.268 54.000 0.009 0.000 0.846 647 D CB 0.649 41.453 40.800 0.007 0.000 0.962 647 D HN 0.369 nan 8.370 nan 0.000 0.490 648 I N 0.921 121.495 120.570 0.006 0.000 2.533 648 I HA 0.206 4.376 4.170 -0.000 0.000 0.290 648 I C -0.902 175.218 176.117 0.004 0.000 1.056 648 I CA -0.769 60.532 61.300 0.002 0.000 1.057 648 I CB 3.130 41.127 38.000 -0.004 0.000 1.240 648 I HN -0.397 nan 8.210 nan 0.000 0.423 649 V N 6.759 126.676 119.914 0.005 0.000 2.487 649 V HA 0.440 4.560 4.120 -0.000 0.000 0.298 649 V C -0.184 175.913 176.094 0.005 0.000 1.028 649 V CA -0.562 61.742 62.300 0.007 0.000 0.860 649 V CB 1.961 33.789 31.823 0.009 0.000 0.991 649 V HN 0.453 nan 8.190 nan 0.000 0.427 650 L N 5.357 126.583 121.223 0.006 0.000 2.264 650 L HA 0.422 4.762 4.340 -0.000 0.000 0.289 650 L C 1.067 177.941 176.870 0.006 0.000 1.044 650 L CA -0.635 54.209 54.840 0.007 0.000 0.807 650 L CB 1.309 43.373 42.059 0.010 0.000 1.192 650 L HN 0.496 nan 8.230 nan 0.000 0.425 651 I N 1.441 122.015 120.570 0.005 0.000 2.179 651 I HA -0.094 4.076 4.170 -0.000 0.000 0.242 651 I C 1.572 177.690 176.117 0.003 0.000 1.088 651 I CA 1.269 62.572 61.300 0.004 0.000 1.357 651 I CB -0.726 37.276 38.000 0.003 0.000 1.051 651 I HN 0.664 nan 8.210 nan 0.000 0.409 652 R N 1.154 121.656 120.500 0.003 0.000 2.543 652 R HA 0.093 4.433 4.340 -0.000 0.000 0.268 652 R C 0.709 177.010 176.300 0.003 0.000 1.067 652 R CA -0.536 55.565 56.100 0.002 0.000 1.142 652 R CB 0.682 30.982 30.300 0.001 0.000 1.110 652 R HN 0.112 nan 8.270 nan 0.000 0.549 653 D N 0.215 120.614 120.400 -0.002 0.000 2.323 653 D HA -0.083 4.557 4.640 -0.000 0.000 0.209 653 D C -0.048 176.249 176.300 -0.006 0.000 0.973 653 D CA 0.878 54.876 54.000 -0.004 0.000 0.874 653 D CB 0.031 40.825 40.800 -0.010 0.000 0.930 653 D HN 0.403 nan 8.370 nan 0.000 0.521 654 D N 0.986 121.384 120.400 -0.004 0.000 2.382 654 D HA -0.019 4.621 4.640 -0.000 0.000 0.259 654 D C 1.388 177.690 176.300 0.003 0.000 1.224 654 D CA -0.053 53.943 54.000 -0.007 0.000 0.894 654 D CB 0.872 41.668 40.800 -0.006 0.000 1.127 654 D HN 0.058 nan 8.370 nan 0.000 0.487 655 L N 3.890 125.109 121.223 -0.007 0.000 2.456 655 L HA -0.050 4.290 4.340 -0.000 0.000 0.224 655 L C 2.383 179.277 176.870 0.039 0.000 1.148 655 L CA 0.443 55.296 54.840 0.022 0.000 0.825 655 L CB -0.116 41.913 42.059 -0.050 0.000 0.937 655 L HN 0.302 nan 8.230 nan 0.000 0.450 656 R N 0.000 120.508 120.500 0.013 0.000 2.193 656 R HA -0.139 4.201 4.340 -0.000 0.000 0.229 656 R C 1.425 177.741 176.300 0.026 0.000 1.110 656 R CA 1.052 57.163 56.100 0.019 0.000 0.988 656 R CB -0.233 30.070 30.300 0.005 0.000 0.871 656 R HN 0.337 nan 8.270 nan 0.000 0.458 657 D N -0.184 120.231 120.400 0.025 0.000 2.269 657 D HA -0.086 4.554 4.640 -0.000 0.000 0.208 657 D C 1.750 178.067 176.300 0.029 0.000 0.963 657 D CA 0.689 54.703 54.000 0.022 0.000 0.864 657 D CB 0.047 40.856 40.800 0.016 0.000 0.936 657 D HN 0.004 nan 8.370 nan 0.000 0.505 658 V N 0.396 120.341 119.914 0.051 0.000 2.307 658 V HA -0.194 3.926 4.120 -0.000 0.000 0.245 658 V C 2.580 178.699 176.094 0.041 0.000 1.045 658 V CA 0.967 63.298 62.300 0.052 0.000 1.024 658 V CB -0.395 31.500 31.823 0.120 0.000 0.651 658 V HN 0.076 nan 8.190 nan 0.000 0.449 659 V N 0.503 120.451 119.914 0.057 0.000 2.287 659 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 659 V C 2.749 178.857 176.094 0.023 0.000 1.053 659 V CA 2.099 64.424 62.300 0.042 0.000 1.027 659 V CB -1.264 30.584 31.823 0.043 0.000 0.646 659 V HN 0.558 nan 8.190 nan 0.000 0.447 660 A N 0.040 122.872 122.820 0.020 0.000 1.908 660 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 660 A C 2.433 180.022 177.584 0.009 0.000 1.181 660 A CA 2.356 54.400 52.037 0.012 0.000 0.627 660 A CB -0.837 18.169 19.000 0.011 0.000 0.818 660 A HN 0.598 nan 8.150 nan 0.000 0.445 661 A N -0.163 122.662 122.820 0.008 0.000 1.877 661 A HA -0.072 4.248 4.320 -0.000 0.000 0.216 661 A C 2.126 179.710 177.584 -0.000 0.000 1.186 661 A CA 1.553 53.591 52.037 0.002 0.000 0.620 661 A CB -0.596 18.404 19.000 -0.001 0.000 0.822 661 A HN 0.505 nan 8.150 nan 0.000 0.443 662 I N -0.724 119.846 120.570 -0.001 0.000 2.315 662 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 662 I C 2.656 178.774 176.117 0.001 0.000 1.117 662 I CA 1.323 62.621 61.300 -0.003 0.000 1.404 662 I CB -0.399 37.597 38.000 -0.006 0.000 1.071 662 I HN 0.414 nan 8.210 nan 0.000 0.419 663 Q N 0.510 120.313 119.800 0.005 0.000 2.291 663 Q HA -0.131 4.208 4.340 -0.000 0.000 0.206 663 Q C 2.323 178.325 176.000 0.004 0.000 0.976 663 Q CA 1.005 56.812 55.803 0.006 0.000 0.875 663 Q CB -0.059 28.684 28.738 0.008 0.000 0.927 663 Q HN 0.548 nan 8.270 nan 0.000 0.450 664 L N 0.333 121.557 121.223 0.003 0.000 2.189 664 L HA -0.203 4.137 4.340 -0.000 0.000 0.214 664 L C 2.263 179.134 176.870 0.001 0.000 1.097 664 L CA 1.411 56.252 54.840 0.002 0.000 0.764 664 L CB -0.385 41.675 42.059 0.002 0.000 0.900 664 L HN 0.280 nan 8.230 nan 0.000 0.436 665 S N -1.731 113.970 115.700 0.001 0.000 2.556 665 S HA 0.194 4.664 4.470 -0.000 0.000 0.216 665 S C 0.801 175.402 174.600 0.001 0.000 0.970 665 S CA -0.580 57.621 58.200 0.001 0.000 0.912 665 S CB 0.321 63.521 63.200 -0.001 0.000 0.790 665 S HN 0.303 nan 8.310 nan 0.000 0.504 666 R N 0.000 120.501 120.500 0.002 0.000 2.786 666 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 666 R CA 0.000 56.102 56.100 0.003 0.000 0.921 666 R CB 0.000 30.302 30.300 0.004 0.000 0.687 666 R HN 0.000 nan 8.270 nan 0.000 0.535