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 3a1e_1_A DATA FIRST_RESID 400 DATA SEQUENCE AELGILIKNA DALEVAEKVT AVIFDKTGTL TKGKPEVTDL VPLNGDEREL DATA SEQUENCE LRLAAIAERR SEQPIAEAIV 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 AAIQLSRK 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 0.000 177.585 177.584 0.001 0.000 1.274 400 A CA 0.000 52.037 52.037 0.001 0.000 0.836 400 A CB 0.000 19.000 19.000 0.000 0.000 0.831 401 E N 2.399 122.600 120.200 0.001 0.000 2.248 401 E HA 0.621 4.971 4.350 -0.000 0.000 0.272 401 E C -0.070 176.532 176.600 0.003 0.000 1.008 401 E CA -0.976 55.425 56.400 0.002 0.000 0.856 401 E CB 1.543 31.244 29.700 0.002 0.000 1.120 401 E HN 0.794 nan 8.360 nan 0.000 0.397 402 L N 1.724 122.949 121.223 0.003 0.000 2.615 402 L HA 0.176 4.516 4.340 -0.000 0.000 0.284 402 L C -0.077 176.796 176.870 0.004 0.000 1.237 402 L CA 1.349 56.191 54.840 0.004 0.000 0.905 402 L CB 0.181 42.242 42.059 0.004 0.000 1.149 402 L HN 0.717 nan 8.230 nan 0.000 0.499 403 G N 6.424 115.227 108.800 0.005 0.000 2.704 403 G HA2 0.551 4.511 3.960 -0.000 0.000 0.280 403 G HA3 0.551 4.511 3.960 -0.000 0.000 0.280 403 G C -1.150 173.754 174.900 0.005 0.000 1.499 403 G CA -0.480 44.623 45.100 0.005 0.000 1.146 403 G HN 0.598 nan 8.290 nan 0.000 0.558 404 I N 3.055 123.628 120.570 0.005 0.000 2.371 404 I HA 0.235 4.405 4.170 -0.000 0.000 0.282 404 I C -0.501 175.619 176.117 0.004 0.000 1.031 404 I CA -0.743 60.560 61.300 0.005 0.000 1.180 404 I CB 1.777 39.780 38.000 0.004 0.000 1.336 404 I HN 0.278 nan 8.210 nan 0.000 0.467 405 L N 8.630 129.855 121.223 0.004 0.000 2.261 405 L HA 0.486 4.826 4.340 -0.000 0.000 0.289 405 L C -0.357 176.516 176.870 0.004 0.000 1.059 405 L CA 0.121 54.964 54.840 0.004 0.000 0.816 405 L CB 0.387 42.449 42.059 0.005 0.000 1.191 405 L HN 0.390 nan 8.230 nan 0.000 0.431 406 I N 5.873 126.445 120.570 0.003 0.000 2.325 406 I HA 0.200 4.370 4.170 -0.000 0.000 0.291 406 I C 0.805 176.924 176.117 0.003 0.000 1.019 406 I CA -0.050 61.252 61.300 0.003 0.000 1.302 406 I CB 0.774 38.775 38.000 0.002 0.000 1.401 406 I HN 0.664 nan 8.210 nan 0.000 0.485 407 K N 3.709 124.111 120.400 0.003 0.000 2.355 407 K HA 0.179 4.499 4.320 -0.000 0.000 0.198 407 K C 0.249 176.851 176.600 0.003 0.000 1.039 407 K CA 0.064 56.353 56.287 0.004 0.000 1.075 407 K CB 0.359 32.862 32.500 0.005 0.000 0.870 407 K HN 0.493 nan 8.250 nan 0.000 0.540 408 N N -0.041 118.660 118.700 0.002 0.000 2.397 408 N HA 0.176 4.916 4.740 -0.000 0.000 0.291 408 N C -0.137 175.374 175.510 0.001 0.000 1.065 408 N CA 0.006 53.057 53.050 0.002 0.000 0.884 408 N CB 1.954 40.442 38.487 0.002 0.000 1.551 408 N HN -0.033 nan 8.380 nan 0.000 0.487 409 A N 2.323 125.143 122.820 0.001 0.000 2.076 409 A HA -0.110 4.210 4.320 -0.000 0.000 0.220 409 A C 0.916 178.500 177.584 -0.000 0.000 1.160 409 A CA 1.334 53.371 52.037 0.000 0.000 0.653 409 A CB -0.015 18.985 19.000 0.000 0.000 0.801 409 A HN 0.739 nan 8.150 nan 0.000 0.455 410 D N -0.901 119.498 120.400 -0.000 0.000 2.395 410 D HA 0.331 4.971 4.640 -0.000 0.000 0.213 410 D C 1.816 178.115 176.300 -0.001 0.000 1.110 410 D CA 0.719 54.719 54.000 -0.001 0.000 0.835 410 D CB 0.263 41.062 40.800 -0.001 0.000 0.965 410 D HN 0.406 nan 8.370 nan 0.000 0.505 411 A N 0.963 123.782 122.820 -0.001 0.000 1.917 411 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 411 A C 2.192 179.775 177.584 -0.003 0.000 1.182 411 A CA 1.028 53.064 52.037 -0.002 0.000 0.633 411 A CB -0.551 18.449 19.000 -0.001 0.000 0.819 411 A HN 0.229 nan 8.150 nan 0.000 0.448 412 L N -1.116 120.105 121.223 -0.002 0.000 2.179 412 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 412 L C 2.585 179.454 176.870 -0.002 0.000 1.096 412 L CA 1.316 56.155 54.840 -0.002 0.000 0.779 412 L CB -0.503 41.556 42.059 -0.001 0.000 0.922 412 L HN 0.621 nan 8.230 nan 0.000 0.443 413 E N 0.729 120.928 120.200 -0.002 0.000 2.077 413 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 413 E C 2.151 178.750 176.600 -0.002 0.000 0.989 413 E CA 1.563 57.962 56.400 -0.002 0.000 0.800 413 E CB 0.163 29.862 29.700 -0.001 0.000 0.746 413 E HN 0.277 nan 8.360 nan 0.000 0.452 414 V N 1.471 121.383 119.914 -0.003 0.000 2.358 414 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 414 V C 2.597 178.687 176.094 -0.006 0.000 1.047 414 V CA 1.688 63.986 62.300 -0.004 0.000 1.035 414 V CB -0.935 30.885 31.823 -0.004 0.000 0.658 414 V HN 0.441 nan 8.190 nan 0.000 0.452 415 A N 0.013 122.829 122.820 -0.007 0.000 1.948 415 A HA -0.335 3.985 4.320 -0.000 0.000 0.220 415 A C 2.289 179.869 177.584 -0.007 0.000 1.177 415 A CA 2.271 54.302 52.037 -0.010 0.000 0.636 415 A CB -0.610 18.384 19.000 -0.009 0.000 0.815 415 A HN 0.682 nan 8.150 nan 0.000 0.449 416 E N -0.081 120.116 120.200 -0.004 0.000 2.160 416 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 416 E C 1.644 178.242 176.600 -0.002 0.000 0.991 416 E CA 1.486 57.885 56.400 -0.002 0.000 0.810 416 E CB -0.091 29.609 29.700 -0.001 0.000 0.742 416 E HN 0.661 nan 8.360 nan 0.000 0.466 417 K N 0.140 120.539 120.400 -0.003 0.000 2.379 417 K HA 0.112 4.432 4.320 -0.000 0.000 0.194 417 K C 0.115 176.713 176.600 -0.003 0.000 1.031 417 K CA -0.123 56.163 56.287 -0.002 0.000 1.037 417 K CB 0.833 33.332 32.500 -0.002 0.000 0.824 417 K HN -0.030 nan 8.250 nan 0.000 0.516 418 V N 2.774 122.685 119.914 -0.006 0.000 2.617 418 V HA -0.104 4.016 4.120 -0.000 0.000 0.304 418 V C 1.534 177.625 176.094 -0.006 0.000 1.040 418 V CA 1.090 63.385 62.300 -0.009 0.000 1.149 418 V CB 0.883 32.695 31.823 -0.019 0.000 0.914 418 V HN 0.461 nan 8.190 nan 0.000 0.487 419 T N 0.987 115.539 114.554 -0.003 0.000 2.971 419 T HA 0.542 4.892 4.350 -0.000 0.000 0.252 419 T C 0.329 175.031 174.700 0.004 0.000 1.022 419 T CA 0.456 62.557 62.100 0.002 0.000 0.980 419 T CB 0.522 69.393 68.868 0.005 0.000 1.044 419 T HN 0.990 nan 8.240 nan 0.000 0.501 420 A N 0.850 123.668 122.820 -0.002 0.000 2.427 420 A HA 0.705 5.024 4.320 -0.000 0.000 0.298 420 A C -1.156 176.409 177.584 -0.032 0.000 1.036 420 A CA -0.632 51.404 52.037 -0.002 0.000 0.701 420 A CB 1.929 20.936 19.000 0.011 0.000 1.250 420 A HN 0.225 nan 8.150 nan 0.000 0.412 421 V N 4.196 124.077 119.914 -0.055 0.000 2.384 421 V HA 0.418 4.537 4.120 -0.000 0.000 0.287 421 V C -0.604 175.378 176.094 -0.186 0.000 1.020 421 V CA -0.453 61.742 62.300 -0.176 0.000 0.850 421 V CB 1.283 32.959 31.823 -0.245 0.000 0.987 421 V HN 0.699 nan 8.190 nan 0.000 0.436 422 I N 5.404 125.840 120.570 -0.223 0.000 2.355 422 I HA 0.452 4.621 4.170 -0.000 0.000 0.288 422 I C -0.384 175.513 176.117 -0.367 0.000 0.999 422 I CA -0.479 60.751 61.300 -0.117 0.000 1.163 422 I CB 1.225 39.274 38.000 0.083 0.000 1.316 422 I HN 0.382 nan 8.210 nan 0.000 0.454 423 F N 3.469 123.312 119.950 -0.180 0.000 2.394 423 F HA 0.237 4.764 4.527 -0.000 0.000 0.340 423 F C 0.958 176.598 175.800 -0.267 0.000 1.105 423 F CA -0.522 57.306 58.000 -0.286 0.000 1.124 423 F CB 0.845 39.745 39.000 -0.167 0.000 1.145 423 F HN 0.444 nan 8.300 nan 0.000 0.505 424 D N 2.360 122.622 120.400 -0.230 0.000 2.382 424 D HA 0.050 4.690 4.640 -0.000 0.000 0.245 424 D C 1.036 177.349 176.300 0.023 0.000 1.120 424 D CA 0.068 54.051 54.000 -0.028 0.000 0.890 424 D CB 0.994 41.803 40.800 0.015 0.000 1.201 424 D HN 0.580 nan 8.370 nan 0.000 0.433 425 K N 1.561 121.974 120.400 0.023 0.000 1.980 425 K HA -0.067 4.252 4.320 -0.000 0.000 0.208 425 K C 0.305 176.898 176.600 -0.011 0.000 1.043 425 K CA 0.923 57.207 56.287 -0.005 0.000 0.938 425 K CB -0.236 32.252 32.500 -0.019 0.000 0.724 425 K HN 0.616 nan 8.250 nan 0.000 0.438 426 T N -1.408 113.146 114.554 -0.000 0.000 2.752 426 T HA 0.391 4.741 4.350 -0.000 0.000 0.295 426 T C 0.907 175.607 174.700 0.000 0.000 0.923 426 T CA -0.053 62.044 62.100 -0.004 0.000 1.112 426 T CB 0.956 69.823 68.868 -0.002 0.000 0.884 426 T HN 0.594 nan 8.240 nan 0.000 0.525 427 G N 3.185 111.979 108.800 -0.009 0.000 2.253 427 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.251 427 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.251 427 G C 0.897 175.793 174.900 -0.007 0.000 0.998 427 G CA 0.592 45.688 45.100 -0.006 0.000 0.621 427 G HN 0.793 nan 8.290 nan 0.000 0.524 428 T N 0.273 114.823 114.554 -0.007 0.000 2.980 428 T HA 0.302 4.652 4.350 -0.000 0.000 0.239 428 T C 2.394 177.071 174.700 -0.039 0.000 1.011 428 T CA 1.135 63.237 62.100 0.003 0.000 1.171 428 T CB -0.045 68.839 68.868 0.028 0.000 0.873 428 T HN 0.195 nan 8.240 nan 0.000 0.431 429 L N 1.429 122.605 121.223 -0.077 0.000 2.270 429 L HA 0.138 4.477 4.340 -0.000 0.000 0.210 429 L C 1.482 178.286 176.870 -0.110 0.000 1.104 429 L CA 0.557 55.301 54.840 -0.161 0.000 0.804 429 L CB -0.318 41.625 42.059 -0.193 0.000 0.937 429 L HN 0.379 nan 8.230 nan 0.000 0.450 430 T N -4.219 110.294 114.554 -0.068 0.000 2.952 430 T HA 0.233 4.583 4.350 -0.000 0.000 0.286 430 T C 0.689 175.366 174.700 -0.038 0.000 1.024 430 T CA -0.830 61.239 62.100 -0.051 0.000 1.029 430 T CB 1.675 70.520 68.868 -0.038 0.000 1.094 430 T HN -0.042 nan 8.240 nan 0.000 0.515 431 K N 0.242 120.623 120.400 -0.032 0.000 2.504 431 K HA 0.186 4.506 4.320 -0.000 0.000 0.195 431 K C 1.470 178.059 176.600 -0.017 0.000 1.036 431 K CA 0.551 56.824 56.287 -0.024 0.000 0.984 431 K CB -0.442 32.045 32.500 -0.022 0.000 0.788 431 K HN 1.036 nan 8.250 nan 0.000 0.488 432 G N 2.320 111.111 108.800 -0.016 0.000 2.160 432 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.251 432 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.251 432 G C -0.134 174.760 174.900 -0.010 0.000 1.008 432 G CA 0.343 45.436 45.100 -0.011 0.000 0.724 432 G HN 0.334 nan 8.290 nan 0.000 0.514 433 K N 1.063 121.456 120.400 -0.012 0.000 2.961 433 K HA 0.284 4.603 4.320 -0.000 0.000 0.187 433 K C -2.393 174.199 176.600 -0.012 0.000 1.110 433 K CA -1.491 54.790 56.287 -0.011 0.000 0.968 433 K CB 1.794 34.288 32.500 -0.011 0.000 1.287 433 K HN 0.263 nan 8.250 nan 0.000 0.578 434 P HA 0.079 nan 4.420 nan 0.000 0.271 434 P C -0.727 176.563 177.300 -0.016 0.000 1.218 434 P CA 0.024 63.115 63.100 -0.015 0.000 0.780 434 P CB 1.105 32.796 31.700 -0.015 0.000 0.901 435 E N 0.716 120.906 120.200 -0.017 0.000 2.343 435 E HA 0.293 4.643 4.350 -0.000 0.000 0.278 435 E C -1.052 175.534 176.600 -0.022 0.000 0.910 435 E CA -1.018 55.371 56.400 -0.019 0.000 0.757 435 E CB 2.395 32.087 29.700 -0.013 0.000 1.218 435 E HN 0.068 nan 8.360 nan 0.000 0.435 436 V N 3.179 123.073 119.914 -0.034 0.000 2.485 436 V HA -0.005 4.115 4.120 -0.000 0.000 0.287 436 V C 1.263 177.344 176.094 -0.022 0.000 1.022 436 V CA 1.252 63.530 62.300 -0.036 0.000 1.067 436 V CB 0.783 32.566 31.823 -0.066 0.000 0.967 436 V HN 0.952 nan 8.190 nan 0.000 0.479 437 T N 0.173 114.719 114.554 -0.012 0.000 2.990 437 T HA 0.237 4.587 4.350 -0.000 0.000 0.249 437 T C 0.079 174.781 174.700 0.004 0.000 1.039 437 T CA -0.060 62.039 62.100 -0.002 0.000 1.036 437 T CB 0.246 69.113 68.868 -0.001 0.000 0.994 437 T HN 0.633 nan 8.240 nan 0.000 0.489 438 D N 0.281 120.681 120.400 -0.001 0.000 2.947 438 D HA 0.573 5.213 4.640 -0.000 0.000 0.224 438 D C -1.529 174.771 176.300 0.000 0.000 1.230 438 D CA -0.475 53.528 54.000 0.005 0.000 0.871 438 D CB 2.183 42.986 40.800 0.005 0.000 1.671 438 D HN 0.138 nan 8.370 nan 0.000 0.507 439 L N 1.840 123.068 121.223 0.007 0.000 2.319 439 L HA 0.590 4.930 4.340 -0.000 0.000 0.281 439 L C -0.831 176.045 176.870 0.009 0.000 1.005 439 L CA -0.974 53.869 54.840 0.005 0.000 0.828 439 L CB 1.660 43.726 42.059 0.012 0.000 1.227 439 L HN 0.212 nan 8.230 nan 0.000 0.415 440 V N 4.213 124.130 119.914 0.005 0.000 2.260 440 V HA 0.262 4.382 4.120 -0.000 0.000 0.263 440 V C -2.130 173.967 176.094 0.005 0.000 1.036 440 V CA -1.354 60.950 62.300 0.006 0.000 0.874 440 V CB 0.776 32.603 31.823 0.006 0.000 1.116 440 V HN 0.554 nan 8.190 nan 0.000 0.454 441 P HA 0.274 nan 4.420 nan 0.000 0.279 441 P C 0.707 178.010 177.300 0.005 0.000 1.239 441 P CA -0.198 62.904 63.100 0.004 0.000 0.789 441 P CB 1.792 33.496 31.700 0.006 0.000 0.933 442 L N 1.858 123.083 121.223 0.004 0.000 2.610 442 L HA -0.023 4.317 4.340 -0.000 0.000 0.232 442 L C 1.526 178.398 176.870 0.004 0.000 1.149 442 L CA 0.780 55.622 54.840 0.004 0.000 0.872 442 L CB -0.742 41.319 42.059 0.004 0.000 0.992 442 L HN 0.489 nan 8.230 nan 0.000 0.447 443 N N -1.035 117.667 118.700 0.004 0.000 2.166 443 N HA 0.073 4.812 4.740 -0.000 0.000 0.213 443 N C 1.113 176.626 175.510 0.005 0.000 1.222 443 N CA 0.744 53.797 53.050 0.004 0.000 0.900 443 N CB 1.029 39.518 38.487 0.003 0.000 1.055 443 N HN 0.101 nan 8.380 nan 0.000 0.515 444 G N 0.207 109.011 108.800 0.006 0.000 2.232 444 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.226 444 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.226 444 G C -0.493 174.412 174.900 0.009 0.000 0.996 444 G CA 0.160 45.265 45.100 0.007 0.000 0.626 444 G HN 0.468 nan 8.290 nan 0.000 0.509 445 D N 1.482 121.888 120.400 0.009 0.000 2.470 445 D HA 0.367 5.007 4.640 -0.000 0.000 0.226 445 D C 1.552 177.861 176.300 0.015 0.000 1.196 445 D CA -0.076 53.931 54.000 0.011 0.000 0.979 445 D CB 0.154 40.958 40.800 0.008 0.000 1.059 445 D HN 0.580 nan 8.370 nan 0.000 0.515 446 E N 1.992 122.206 120.200 0.022 0.000 2.106 446 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 446 E C 1.788 178.411 176.600 0.039 0.000 0.984 446 E CA 0.481 56.900 56.400 0.031 0.000 0.806 446 E CB 0.335 30.063 29.700 0.046 0.000 0.750 446 E HN 0.381 nan 8.360 nan 0.000 0.458 447 R N 1.203 121.732 120.500 0.047 0.000 2.066 447 R HA -0.191 4.149 4.340 -0.000 0.000 0.232 447 R C 2.188 178.503 176.300 0.026 0.000 1.131 447 R CA 1.640 57.771 56.100 0.053 0.000 0.955 447 R CB -0.001 30.331 30.300 0.052 0.000 0.851 447 R HN -0.037 nan 8.270 nan 0.000 0.432 448 E N 0.549 120.759 120.200 0.016 0.000 2.106 448 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 448 E C 1.830 178.430 176.600 -0.000 0.000 0.984 448 E CA 0.927 57.331 56.400 0.007 0.000 0.806 448 E CB -0.273 29.430 29.700 0.004 0.000 0.750 448 E HN 0.299 nan 8.360 nan 0.000 0.458 449 L N 0.063 121.287 121.223 0.000 0.000 2.012 449 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 449 L C 2.195 179.056 176.870 -0.014 0.000 1.073 449 L CA 1.752 56.588 54.840 -0.007 0.000 0.748 449 L CB -0.846 41.211 42.059 -0.004 0.000 0.891 449 L HN 0.353 nan 8.230 nan 0.000 0.431 450 L N -0.358 120.856 121.223 -0.014 0.000 2.056 450 L HA -0.167 4.172 4.340 -0.000 0.000 0.207 450 L C 2.733 179.587 176.870 -0.027 0.000 1.078 450 L CA 1.813 56.635 54.840 -0.030 0.000 0.749 450 L CB -0.809 41.223 42.059 -0.046 0.000 0.901 450 L HN 0.357 nan 8.230 nan 0.000 0.433 451 R N -0.782 119.710 120.500 -0.013 0.000 2.081 451 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 451 R C 2.289 178.579 176.300 -0.016 0.000 1.131 451 R CA 1.837 57.931 56.100 -0.011 0.000 0.960 451 R CB -0.326 29.974 30.300 -0.002 0.000 0.856 451 R HN 0.426 nan 8.270 nan 0.000 0.436 452 L N 0.035 121.248 121.223 -0.017 0.000 2.017 452 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 452 L C 2.720 179.573 176.870 -0.029 0.000 1.073 452 L CA 1.385 56.211 54.840 -0.023 0.000 0.745 452 L CB -0.541 41.504 42.059 -0.023 0.000 0.894 452 L HN 0.299 nan 8.230 nan 0.000 0.432 453 A N -0.083 122.719 122.820 -0.030 0.000 1.933 453 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 453 A C 2.501 180.064 177.584 -0.034 0.000 1.175 453 A CA 1.590 53.606 52.037 -0.034 0.000 0.628 453 A CB -0.650 18.329 19.000 -0.034 0.000 0.814 453 A HN 0.402 nan 8.150 nan 0.000 0.444 454 A N -0.114 122.687 122.820 -0.032 0.000 1.969 454 A HA -0.038 4.282 4.320 -0.000 0.000 0.218 454 A C 2.054 179.623 177.584 -0.025 0.000 1.169 454 A CA 1.356 53.376 52.037 -0.029 0.000 0.635 454 A CB -0.573 18.410 19.000 -0.029 0.000 0.810 454 A HN 0.500 nan 8.150 nan 0.000 0.445 455 I N -0.163 120.392 120.570 -0.024 0.000 2.127 455 I HA -0.310 3.860 4.170 -0.000 0.000 0.241 455 I C 2.919 179.021 176.117 -0.026 0.000 1.075 455 I CA 1.335 62.622 61.300 -0.023 0.000 1.334 455 I CB -0.292 37.695 38.000 -0.023 0.000 1.040 455 I HN 0.338 nan 8.210 nan 0.000 0.405 456 A N -0.328 122.473 122.820 -0.033 0.000 2.015 456 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 456 A C 2.012 179.577 177.584 -0.032 0.000 1.163 456 A CA 1.311 53.325 52.037 -0.038 0.000 0.646 456 A CB -0.267 18.702 19.000 -0.052 0.000 0.806 456 A HN 0.356 nan 8.150 nan 0.000 0.448 457 E N -0.879 119.304 120.200 -0.028 0.000 2.474 457 E HA 0.029 4.379 4.350 -0.000 0.000 0.195 457 E C 1.705 178.293 176.600 -0.020 0.000 1.039 457 E CA -0.040 56.345 56.400 -0.024 0.000 0.881 457 E CB 0.062 29.746 29.700 -0.026 0.000 0.970 457 E HN 0.452 nan 8.360 nan 0.000 0.486 458 R N 1.378 121.867 120.500 -0.018 0.000 2.091 458 R HA -0.054 4.286 4.340 -0.000 0.000 0.238 458 R C 1.708 178.001 176.300 -0.012 0.000 1.136 458 R CA 1.364 57.456 56.100 -0.015 0.000 0.959 458 R CB 0.071 30.362 30.300 -0.014 0.000 0.856 458 R HN -0.085 nan 8.270 nan 0.000 0.437 459 R N -0.320 120.173 120.500 -0.011 0.000 2.297 459 R HA 0.243 4.583 4.340 -0.000 0.000 0.197 459 R C 0.021 176.316 176.300 -0.007 0.000 0.943 459 R CA 0.187 56.282 56.100 -0.008 0.000 1.038 459 R CB 0.042 30.338 30.300 -0.007 0.000 0.957 459 R HN 0.005 nan 8.270 nan 0.000 0.484 460 S N 0.845 116.540 115.700 -0.009 0.000 2.462 460 S HA 0.182 4.651 4.470 -0.000 0.000 0.294 460 S C 0.767 175.363 174.600 -0.006 0.000 1.144 460 S CA -0.535 57.660 58.200 -0.007 0.000 1.088 460 S CB 2.369 65.564 63.200 -0.009 0.000 1.009 460 S HN 0.156 nan 8.310 nan 0.000 0.484 461 E N 1.412 121.610 120.200 -0.004 0.000 2.502 461 E HA -0.018 4.332 4.350 -0.000 0.000 0.194 461 E C 0.517 177.115 176.600 -0.002 0.000 1.062 461 E CA 0.102 56.501 56.400 -0.003 0.000 0.867 461 E CB 0.271 29.970 29.700 -0.000 0.000 0.888 461 E HN 0.505 nan 8.360 nan 0.000 0.510 462 Q N 0.828 120.626 119.800 -0.003 0.000 2.361 462 Q HA -0.019 4.321 4.340 -0.000 0.000 0.276 462 Q C -1.685 174.311 176.000 -0.006 0.000 1.022 462 Q CA -1.368 54.433 55.803 -0.003 0.000 0.898 462 Q CB 1.082 29.818 28.738 -0.004 0.000 1.246 462 Q HN 0.091 nan 8.270 nan 0.000 0.410 463 P HA -0.196 nan 4.420 nan 0.000 0.216 463 P C 1.196 178.489 177.300 -0.012 0.000 1.154 463 P CA 1.534 64.629 63.100 -0.008 0.000 0.865 463 P CB 0.062 31.758 31.700 -0.007 0.000 0.789 464 I N -0.073 120.490 120.570 -0.012 0.000 2.179 464 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 464 I C 2.666 178.772 176.117 -0.019 0.000 1.088 464 I CA 1.513 62.804 61.300 -0.016 0.000 1.357 464 I CB -0.952 37.039 38.000 -0.014 0.000 1.051 464 I HN -0.099 nan 8.210 nan 0.000 0.409 465 A N 0.584 123.393 122.820 -0.017 0.000 1.883 465 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 465 A C 2.240 179.812 177.584 -0.021 0.000 1.186 465 A CA 1.951 53.977 52.037 -0.019 0.000 0.624 465 A CB -0.673 18.317 19.000 -0.015 0.000 0.822 465 A HN 0.481 nan 8.150 nan 0.000 0.444 466 E N -0.329 119.861 120.200 -0.017 0.000 2.106 466 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 466 E C 2.326 178.912 176.600 -0.022 0.000 0.984 466 E CA 0.854 57.244 56.400 -0.017 0.000 0.806 466 E CB -0.307 29.385 29.700 -0.013 0.000 0.750 466 E HN 0.624 nan 8.360 nan 0.000 0.458 467 A N 1.421 124.227 122.820 -0.024 0.000 1.902 467 A HA -0.168 4.151 4.320 -0.000 0.000 0.217 467 A C 2.190 179.748 177.584 -0.044 0.000 1.181 467 A CA 1.073 53.091 52.037 -0.031 0.000 0.623 467 A CB -0.546 18.437 19.000 -0.028 0.000 0.818 467 A HN 0.122 nan 8.150 nan 0.000 0.443 468 I N -0.545 119.999 120.570 -0.043 0.000 2.202 468 I HA -0.193 3.977 4.170 -0.000 0.000 0.242 468 I C 2.350 178.433 176.117 -0.056 0.000 1.091 468 I CA 1.052 62.320 61.300 -0.054 0.000 1.368 468 I CB -0.276 37.698 38.000 -0.043 0.000 1.058 468 I HN 0.153 nan 8.210 nan 0.000 0.410 469 V N 0.977 120.866 119.914 -0.041 0.000 2.295 469 V HA -0.319 3.801 4.120 -0.000 0.000 0.246 469 V C 2.517 178.589 176.094 -0.037 0.000 1.049 469 V CA 1.921 64.201 62.300 -0.035 0.000 1.024 469 V CB -0.728 31.081 31.823 -0.024 0.000 0.648 469 V HN 0.409 nan 8.190 nan 0.000 0.447 470 K N 0.326 120.704 120.400 -0.036 0.000 2.032 470 K HA -0.299 4.020 4.320 -0.000 0.000 0.209 470 K C 2.277 178.845 176.600 -0.053 0.000 1.048 470 K CA 2.079 58.346 56.287 -0.033 0.000 0.927 470 K CB -0.145 32.339 32.500 -0.027 0.000 0.712 470 K HN 0.254 nan 8.250 nan 0.000 0.441 471 K N 0.653 120.998 120.400 -0.092 0.000 2.057 471 K HA -0.064 4.256 4.320 -0.000 0.000 0.207 471 K C 1.743 178.202 176.600 -0.235 0.000 1.049 471 K CA 1.568 57.744 56.287 -0.186 0.000 0.931 471 K CB -0.492 31.874 32.500 -0.224 0.000 0.714 471 K HN 0.264 nan 8.250 nan 0.000 0.440 472 A N 0.687 123.421 122.820 -0.144 0.000 1.883 472 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 472 A C 2.260 179.833 177.584 -0.017 0.000 1.186 472 A CA 1.811 53.798 52.037 -0.083 0.000 0.624 472 A CB -0.814 18.156 19.000 -0.050 0.000 0.822 472 A HN 0.324 nan 8.150 nan 0.000 0.444 473 L N -0.838 120.377 121.223 -0.013 0.000 2.046 473 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 473 L C 2.610 179.505 176.870 0.043 0.000 1.077 473 L CA 1.785 56.633 54.840 0.013 0.000 0.747 473 L CB -0.589 41.472 42.059 0.004 0.000 0.896 473 L HN 0.470 nan 8.230 nan 0.000 0.432 474 E N -0.834 119.395 120.200 0.049 0.000 2.160 474 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 474 E C 1.704 178.445 176.600 0.234 0.000 0.991 474 E CA 1.167 57.639 56.400 0.119 0.000 0.810 474 E CB -0.094 29.681 29.700 0.126 0.000 0.742 474 E HN 0.646 nan 8.360 nan 0.000 0.466 475 H N -1.311 117.757 119.070 -0.004 0.000 2.539 475 H HA 0.149 4.705 4.556 -0.000 0.000 0.269 475 H C 0.884 176.210 175.328 -0.004 0.000 0.980 475 H CA -0.067 55.979 56.048 -0.004 0.000 1.152 475 H CB 0.733 30.493 29.762 -0.004 0.000 1.407 475 H HN 0.285 nan 8.280 nan 0.000 0.564 476 G N 1.819 110.684 108.800 0.108 0.000 2.176 476 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.252 476 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.252 476 G C 0.059 174.987 174.900 0.047 0.000 1.024 476 G CA -0.018 45.115 45.100 0.055 0.000 0.755 476 G HN 0.314 nan 8.290 nan 0.000 0.507 477 I N 0.453 121.055 120.570 0.052 0.000 2.428 477 I HA 0.225 4.395 4.170 -0.000 0.000 0.289 477 I C 0.990 177.117 176.117 0.017 0.000 1.019 477 I CA -0.508 60.812 61.300 0.033 0.000 1.351 477 I CB 1.206 39.224 38.000 0.030 0.000 1.412 477 I HN 0.276 nan 8.210 nan 0.000 0.513 478 E N 6.510 126.717 120.200 0.011 0.000 2.366 478 E HA 0.121 4.471 4.350 -0.000 0.000 0.266 478 E C -0.934 175.666 176.600 0.001 0.000 1.015 478 E CA -0.395 56.009 56.400 0.005 0.000 0.906 478 E CB 0.619 30.322 29.700 0.004 0.000 0.979 478 E HN 0.435 nan 8.360 nan 0.000 0.443 479 L N 4.661 125.883 121.223 -0.001 0.000 2.313 479 L HA 0.271 4.611 4.340 -0.000 0.000 0.282 479 L C 0.977 177.844 176.870 -0.006 0.000 1.092 479 L CA -0.469 54.368 54.840 -0.005 0.000 0.831 479 L CB 0.809 42.865 42.059 -0.006 0.000 1.159 479 L HN 0.638 nan 8.230 nan 0.000 0.442 480 G N 2.759 111.554 108.800 -0.008 0.000 2.572 480 G HA2 0.265 4.224 3.960 -0.000 0.000 0.261 480 G HA3 0.265 4.224 3.960 -0.000 0.000 0.261 480 G C -0.325 174.570 174.900 -0.008 0.000 1.197 480 G CA -0.426 44.669 45.100 -0.008 0.000 0.870 480 G HN 0.567 nan 8.290 nan 0.000 0.548 481 E N 1.669 121.864 120.200 -0.007 0.000 2.183 481 E HA 0.234 4.584 4.350 -0.000 0.000 0.250 481 E C -2.128 174.467 176.600 -0.008 0.000 0.901 481 E CA -1.402 54.994 56.400 -0.007 0.000 0.741 481 E CB 1.822 31.519 29.700 -0.005 0.000 1.182 481 E HN 0.341 nan 8.360 nan 0.000 0.425 482 P HA 0.107 nan 4.420 nan 0.000 0.275 482 P C 0.614 177.909 177.300 -0.008 0.000 1.227 482 P CA -0.133 62.961 63.100 -0.011 0.000 0.781 482 P CB 1.681 33.371 31.700 -0.015 0.000 0.906 483 E N 2.640 122.836 120.200 -0.006 0.000 2.072 483 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 483 E C -0.145 176.454 176.600 -0.002 0.000 0.985 483 E CA 1.060 57.458 56.400 -0.003 0.000 0.801 483 E CB 0.201 29.900 29.700 -0.002 0.000 0.750 483 E HN 0.420 nan 8.360 nan 0.000 0.452 484 K N 0.198 120.596 120.400 -0.003 0.000 2.468 484 K HA 0.447 4.766 4.320 -0.000 0.000 0.252 484 K C -1.667 174.930 176.600 -0.005 0.000 0.932 484 K CA -0.734 55.553 56.287 -0.000 0.000 0.794 484 K CB 3.012 35.515 32.500 0.005 0.000 1.241 484 K HN -0.146 nan 8.250 nan 0.000 0.428 485 V N 1.689 121.601 119.914 -0.003 0.000 2.588 485 V HA 0.301 4.421 4.120 -0.000 0.000 0.304 485 V C -0.634 175.462 176.094 0.003 0.000 1.042 485 V CA -0.790 61.505 62.300 -0.008 0.000 0.877 485 V CB 1.807 33.623 31.823 -0.012 0.000 0.996 485 V HN 0.770 nan 8.190 nan 0.000 0.425 486 E N 3.198 123.403 120.200 0.008 0.000 2.151 486 E HA 0.587 4.936 4.350 -0.000 0.000 0.275 486 E C -1.566 175.047 176.600 0.022 0.000 0.936 486 E CA -0.495 55.922 56.400 0.028 0.000 0.777 486 E CB 1.969 31.709 29.700 0.066 0.000 1.108 486 E HN 0.496 nan 8.360 nan 0.000 0.401 487 V N 6.788 126.714 119.914 0.019 0.000 2.347 487 V HA 0.335 4.455 4.120 -0.000 0.000 0.280 487 V C 0.019 176.127 176.094 0.022 0.000 1.021 487 V CA -0.514 61.794 62.300 0.014 0.000 0.847 487 V CB 0.914 32.740 31.823 0.005 0.000 0.990 487 V HN 0.622 nan 8.190 nan 0.000 0.444 488 I N 4.366 124.957 120.570 0.034 0.000 2.328 488 I HA 0.532 4.702 4.170 -0.000 0.000 0.287 488 I C 0.875 177.002 176.117 0.017 0.000 1.012 488 I CA -0.550 60.772 61.300 0.037 0.000 1.195 488 I CB 1.559 39.609 38.000 0.084 0.000 1.350 488 I HN 0.667 nan 8.210 nan 0.000 0.464 489 A N 4.720 127.535 122.820 -0.008 0.000 2.567 489 A HA 0.368 4.688 4.320 -0.000 0.000 0.240 489 A C 1.407 178.988 177.584 -0.005 0.000 1.053 489 A CA 0.814 52.839 52.037 -0.019 0.000 0.755 489 A CB -0.414 18.549 19.000 -0.062 0.000 0.978 489 A HN 1.300 nan 8.150 nan 0.000 0.507 490 G N 1.743 110.548 108.800 0.009 0.000 2.168 490 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.263 490 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.263 490 G C 0.388 175.306 174.900 0.030 0.000 0.977 490 G CA 1.026 46.139 45.100 0.023 0.000 0.659 490 G HN 0.842 nan 8.290 nan 0.000 0.533 491 E N -1.829 118.390 120.200 0.032 0.000 3.203 491 E HA 0.471 4.821 4.350 -0.000 0.000 0.200 491 E C 1.278 177.900 176.600 0.037 0.000 1.089 491 E CA 0.389 56.818 56.400 0.048 0.000 1.430 491 E CB 1.020 30.765 29.700 0.075 0.000 1.328 491 E HN 1.230 nan 8.360 nan 0.000 0.580 492 G N 0.811 109.629 108.800 0.029 0.000 2.347 492 G HA2 0.155 4.115 3.960 -0.000 0.000 0.224 492 G HA3 0.155 4.115 3.960 -0.000 0.000 0.224 492 G C -1.466 173.435 174.900 0.001 0.000 1.318 492 G CA -0.387 44.718 45.100 0.008 0.000 1.016 492 G HN 0.432 nan 8.290 nan 0.000 0.469 493 V N -2.367 117.531 119.914 -0.026 0.000 2.864 493 V HA 0.933 5.052 4.120 -0.000 0.000 0.314 493 V C -0.423 175.614 176.094 -0.094 0.000 1.073 493 V CA -1.087 61.189 62.300 -0.039 0.000 0.956 493 V CB 1.677 33.480 31.823 -0.034 0.000 1.023 493 V HN 1.292 nan 8.190 nan 0.000 0.435 494 V N 2.286 122.142 119.914 -0.097 0.000 2.482 494 V HA 0.893 5.012 4.120 -0.000 0.000 0.295 494 V C 0.104 176.140 176.094 -0.096 0.000 1.026 494 V CA 0.109 62.306 62.300 -0.172 0.000 0.856 494 V CB 1.332 33.012 31.823 -0.239 0.000 1.001 494 V HN 1.488 nan 8.190 nan 0.000 0.424 495 A N 2.874 125.636 122.820 -0.095 0.000 2.375 495 A HA 0.718 5.038 4.320 -0.000 0.000 0.295 495 A C -0.222 177.330 177.584 -0.053 0.000 1.066 495 A CA -0.548 51.455 52.037 -0.056 0.000 0.722 495 A CB 0.765 19.738 19.000 -0.044 0.000 1.206 495 A HN 0.856 nan 8.150 nan 0.000 0.435 496 D N 1.882 122.261 120.400 -0.035 0.000 2.692 496 D HA -0.187 4.453 4.640 -0.000 0.000 0.233 496 D C 1.266 177.544 176.300 -0.036 0.000 1.172 496 D CA 2.954 56.938 54.000 -0.026 0.000 0.636 496 D CB -1.194 39.594 40.800 -0.020 0.000 1.028 496 D HN 2.039 nan 8.370 nan 0.000 0.419 497 G N -1.370 107.398 108.800 -0.053 0.000 2.199 497 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.254 497 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.254 497 G C 0.381 175.224 174.900 -0.095 0.000 0.982 497 G CA 0.145 45.206 45.100 -0.064 0.000 0.632 497 G HN 0.541 nan 8.290 nan 0.000 0.529 498 I N 1.028 121.538 120.570 -0.100 0.000 2.353 498 I HA 0.560 4.730 4.170 -0.000 0.000 0.293 498 I C -0.066 175.959 176.117 -0.153 0.000 0.992 498 I CA -1.023 60.215 61.300 -0.103 0.000 1.268 498 I CB 1.385 39.343 38.000 -0.070 0.000 1.387 498 I HN -0.082 nan 8.210 nan 0.000 0.478 499 L N 7.294 128.420 121.223 -0.161 0.000 2.329 499 L HA 0.582 4.921 4.340 -0.000 0.000 0.279 499 L C -0.465 176.339 176.870 -0.110 0.000 1.014 499 L CA -0.575 54.150 54.840 -0.192 0.000 0.814 499 L CB 1.862 43.773 42.059 -0.247 0.000 1.257 499 L HN 0.225 nan 8.230 nan 0.000 0.424 500 V N 2.151 122.010 119.914 -0.091 0.000 2.447 500 V HA 0.983 5.103 4.120 -0.000 0.000 0.292 500 V C 0.218 176.289 176.094 -0.038 0.000 1.021 500 V CA -0.141 62.126 62.300 -0.054 0.000 0.850 500 V CB 0.906 32.702 31.823 -0.045 0.000 1.005 500 V HN 0.947 nan 8.190 nan 0.000 0.426 501 G N 4.374 113.160 108.800 -0.022 0.000 2.356 501 G HA2 0.320 4.280 3.960 -0.000 0.000 0.281 501 G HA3 0.320 4.280 3.960 -0.000 0.000 0.281 501 G C -1.265 173.641 174.900 0.010 0.000 1.246 501 G CA -0.291 44.807 45.100 -0.004 0.000 0.889 501 G HN 0.778 nan 8.290 nan 0.000 0.486 502 N N -0.254 118.460 118.700 0.023 0.000 2.495 502 N HA 0.350 5.090 4.740 -0.000 0.000 0.294 502 N C 0.932 176.468 175.510 0.044 0.000 1.276 502 N CA -0.339 52.730 53.050 0.032 0.000 0.973 502 N CB 0.722 39.230 38.487 0.034 0.000 1.143 502 N HN 0.548 nan 8.380 nan 0.000 0.589 503 K N -0.796 119.633 120.400 0.049 0.000 2.147 503 K HA -0.035 4.285 4.320 -0.000 0.000 0.205 503 K C 1.942 178.579 176.600 0.063 0.000 1.049 503 K CA 0.792 57.111 56.287 0.054 0.000 0.936 503 K CB -0.078 32.454 32.500 0.054 0.000 0.722 503 K HN 0.412 nan 8.250 nan 0.000 0.446 504 R N 0.815 121.354 120.500 0.065 0.000 2.081 504 R HA -0.144 4.195 4.340 -0.000 0.000 0.235 504 R C 2.246 178.599 176.300 0.089 0.000 1.131 504 R CA 1.121 57.262 56.100 0.068 0.000 0.960 504 R CB -0.200 30.138 30.300 0.063 0.000 0.856 504 R HN 0.104 nan 8.270 nan 0.000 0.436 505 L N 0.481 121.763 121.223 0.099 0.000 2.027 505 L HA -0.174 4.166 4.340 -0.000 0.000 0.206 505 L C 2.128 179.122 176.870 0.206 0.000 1.074 505 L CA 1.700 56.635 54.840 0.158 0.000 0.745 505 L CB -0.309 41.809 42.059 0.099 0.000 0.898 505 L HN 0.176 nan 8.230 nan 0.000 0.433 506 M N -0.624 119.050 119.600 0.124 0.000 2.080 506 M HA -0.254 4.226 4.480 -0.000 0.000 0.260 506 M C 2.254 178.633 176.300 0.131 0.000 1.068 506 M CA 1.855 57.225 55.300 0.117 0.000 1.109 506 M CB -1.468 31.173 32.600 0.067 0.000 1.342 506 M HN 0.457 nan 8.290 nan 0.000 0.405 507 E N 0.340 120.598 120.200 0.097 0.000 2.058 507 E HA -0.258 4.092 4.350 -0.000 0.000 0.194 507 E C 1.672 178.306 176.600 0.055 0.000 0.997 507 E CA 1.579 58.020 56.400 0.067 0.000 0.801 507 E CB -0.044 29.685 29.700 0.049 0.000 0.746 507 E HN 0.345 nan 8.360 nan 0.000 0.450 508 D N -0.583 119.858 120.400 0.067 0.000 2.190 508 D HA -0.175 4.465 4.640 -0.000 0.000 0.200 508 D C 0.923 177.107 176.300 -0.192 0.000 0.992 508 D CA 1.005 54.978 54.000 -0.045 0.000 0.854 508 D CB -0.109 40.689 40.800 -0.003 0.000 0.936 508 D HN 0.220 nan 8.370 nan 0.000 0.462 509 F N -1.177 118.776 119.950 0.005 0.000 2.639 509 F HA 0.318 4.845 4.527 -0.000 0.000 0.302 509 F C 1.663 177.466 175.800 0.005 0.000 1.097 509 F CA 0.193 58.195 58.000 0.004 0.000 1.294 509 F CB 0.799 39.800 39.000 0.003 0.000 1.027 509 F HN -0.002 nan 8.300 nan 0.000 0.550 510 G N 1.342 110.212 108.800 0.116 0.000 2.249 510 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.273 510 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.273 510 G C -0.116 174.833 174.900 0.082 0.000 1.036 510 G CA 0.151 45.295 45.100 0.074 0.000 0.824 510 G HN 0.151 nan 8.290 nan 0.000 0.504 511 V N 0.682 120.655 119.914 0.098 0.000 2.432 511 V HA 0.643 4.762 4.120 -0.000 0.000 0.271 511 V C 1.045 177.169 176.094 0.050 0.000 1.046 511 V CA -0.321 62.020 62.300 0.068 0.000 0.945 511 V CB 1.144 33.005 31.823 0.063 0.000 0.992 511 V HN 1.047 nan 8.190 nan 0.000 0.471 512 A N 5.313 128.155 122.820 0.037 0.000 2.440 512 A HA 0.513 4.833 4.320 -0.000 0.000 0.251 512 A C -0.165 177.435 177.584 0.026 0.000 1.089 512 A CA -0.150 51.904 52.037 0.029 0.000 0.779 512 A CB 0.333 19.347 19.000 0.023 0.000 1.022 512 A HN 0.704 nan 8.150 nan 0.000 0.492 513 V N 4.088 124.017 119.914 0.026 0.000 2.313 513 V HA 0.304 4.424 4.120 -0.000 0.000 0.278 513 V C 0.775 176.881 176.094 0.019 0.000 1.017 513 V CA -0.026 62.288 62.300 0.023 0.000 0.823 513 V CB 0.647 32.487 31.823 0.027 0.000 1.010 513 V HN 1.107 nan 8.190 nan 0.000 0.443 514 S N 3.990 119.700 115.700 0.016 0.000 2.608 514 S HA 0.185 4.655 4.470 -0.000 0.000 0.261 514 S C 1.110 175.718 174.600 0.013 0.000 1.314 514 S CA -0.383 57.825 58.200 0.014 0.000 0.992 514 S CB 0.608 63.815 63.200 0.012 0.000 0.935 514 S HN 0.605 nan 8.310 nan 0.000 0.564 515 N N 1.227 119.934 118.700 0.012 0.000 2.104 515 N HA -0.147 4.593 4.740 -0.000 0.000 0.190 515 N C 1.653 177.169 175.510 0.011 0.000 1.024 515 N CA 1.675 54.731 53.050 0.011 0.000 0.853 515 N CB -0.747 37.745 38.487 0.009 0.000 1.008 515 N HN 0.906 nan 8.380 nan 0.000 0.424 516 E N 0.779 120.985 120.200 0.010 0.000 2.085 516 E HA -0.138 4.211 4.350 -0.000 0.000 0.194 516 E C 1.641 178.248 176.600 0.011 0.000 0.994 516 E CA 1.040 57.446 56.400 0.010 0.000 0.801 516 E CB 0.105 29.810 29.700 0.008 0.000 0.743 516 E HN 0.049 nan 8.360 nan 0.000 0.453 517 V N 1.710 121.631 119.914 0.012 0.000 2.261 517 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 517 V C 2.400 178.504 176.094 0.016 0.000 1.047 517 V CA 1.997 64.305 62.300 0.013 0.000 1.015 517 V CB -0.547 31.285 31.823 0.014 0.000 0.642 517 V HN 0.286 nan 8.190 nan 0.000 0.446 518 E N 0.035 120.245 120.200 0.017 0.000 2.118 518 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 518 E C 2.223 178.834 176.600 0.018 0.000 0.992 518 E CA 1.316 57.728 56.400 0.019 0.000 0.804 518 E CB -0.317 29.394 29.700 0.019 0.000 0.741 518 E HN 0.521 nan 8.360 nan 0.000 0.458 519 L N 0.279 121.511 121.223 0.015 0.000 2.046 519 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 519 L C 2.561 179.439 176.870 0.014 0.000 1.077 519 L CA 1.129 55.977 54.840 0.013 0.000 0.747 519 L CB -0.450 41.616 42.059 0.011 0.000 0.896 519 L HN 0.070 nan 8.230 nan 0.000 0.432 520 A N -0.073 122.755 122.820 0.013 0.000 1.930 520 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 520 A C 2.226 179.819 177.584 0.015 0.000 1.175 520 A CA 1.276 53.321 52.037 0.013 0.000 0.627 520 A CB -0.621 18.385 19.000 0.011 0.000 0.815 520 A HN 0.355 nan 8.150 nan 0.000 0.443 521 L N -0.850 120.384 121.223 0.018 0.000 2.083 521 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 521 L C 2.628 179.513 176.870 0.026 0.000 1.083 521 L CA 1.815 56.669 54.840 0.022 0.000 0.752 521 L CB -0.442 41.633 42.059 0.027 0.000 0.899 521 L HN 0.612 nan 8.230 nan 0.000 0.433 522 E N 0.678 120.893 120.200 0.025 0.000 2.077 522 E HA -0.286 4.063 4.350 -0.000 0.000 0.193 522 E C 2.251 178.864 176.600 0.022 0.000 0.989 522 E CA 1.330 57.746 56.400 0.026 0.000 0.800 522 E CB 0.063 29.777 29.700 0.022 0.000 0.746 522 E HN 0.286 nan 8.360 nan 0.000 0.452 523 K N 0.251 120.662 120.400 0.018 0.000 2.057 523 K HA -0.149 4.170 4.320 -0.000 0.000 0.207 523 K C 2.214 178.823 176.600 0.015 0.000 1.049 523 K CA 1.291 57.587 56.287 0.015 0.000 0.931 523 K CB -0.061 32.446 32.500 0.012 0.000 0.714 523 K HN 0.190 nan 8.250 nan 0.000 0.440 524 L N 0.619 121.851 121.223 0.015 0.000 2.044 524 L HA -0.123 4.217 4.340 -0.000 0.000 0.205 524 L C 2.269 179.148 176.870 0.016 0.000 1.075 524 L CA 1.303 56.151 54.840 0.014 0.000 0.747 524 L CB -0.307 41.759 42.059 0.012 0.000 0.903 524 L HN 0.233 nan 8.230 nan 0.000 0.435 525 E N -0.088 120.125 120.200 0.022 0.000 2.150 525 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 525 E C 2.183 178.801 176.600 0.029 0.000 0.985 525 E CA 0.652 57.068 56.400 0.028 0.000 0.814 525 E CB -0.100 29.624 29.700 0.040 0.000 0.752 525 E HN 0.319 nan 8.360 nan 0.000 0.466 526 R N 1.629 122.145 120.500 0.028 0.000 2.152 526 R HA -0.155 4.185 4.340 -0.000 0.000 0.232 526 R C 1.102 177.414 176.300 0.019 0.000 1.117 526 R CA 1.258 57.373 56.100 0.026 0.000 0.981 526 R CB 0.057 30.370 30.300 0.023 0.000 0.870 526 R HN 0.110 nan 8.270 nan 0.000 0.451 527 E N -0.170 120.039 120.200 0.015 0.000 2.463 527 E HA 0.112 4.461 4.350 -0.000 0.000 0.191 527 E C 0.041 176.645 176.600 0.007 0.000 1.083 527 E CA 0.401 56.807 56.400 0.010 0.000 0.872 527 E CB 0.504 30.208 29.700 0.008 0.000 0.966 527 E HN 0.472 nan 8.360 nan 0.000 0.491 528 A N 1.118 123.944 122.820 0.010 0.000 2.914 528 A HA -0.262 4.057 4.320 -0.000 0.000 0.280 528 A C -0.208 177.377 177.584 0.001 0.000 1.447 528 A CA 1.049 53.089 52.037 0.006 0.000 0.759 528 A CB -1.848 17.152 19.000 -0.000 0.000 1.034 528 A HN 0.207 nan 8.150 nan 0.000 0.529 529 K N -0.250 120.152 120.400 0.004 0.000 2.267 529 K HA 0.621 4.940 4.320 -0.000 0.000 0.246 529 K C -0.116 176.485 176.600 0.002 0.000 0.954 529 K CA -0.497 55.790 56.287 0.001 0.000 0.824 529 K CB 1.548 34.049 32.500 0.002 0.000 1.167 529 K HN 0.241 nan 8.250 nan 0.000 0.431 530 T N 1.529 116.081 114.554 -0.003 0.000 2.794 530 T HA 0.379 4.729 4.350 -0.000 0.000 0.296 530 T C -0.535 174.165 174.700 0.000 0.000 0.949 530 T CA -0.443 61.656 62.100 -0.002 0.000 1.101 530 T CB 0.870 69.734 68.868 -0.007 0.000 0.905 530 T HN 0.608 nan 8.240 nan 0.000 0.516 531 A N 3.298 126.121 122.820 0.005 0.000 2.331 531 A HA 0.766 5.085 4.320 -0.000 0.000 0.320 531 A C -0.045 177.542 177.584 0.005 0.000 1.138 531 A CA -0.780 51.260 52.037 0.005 0.000 0.790 531 A CB 0.796 19.802 19.000 0.011 0.000 1.206 531 A HN 0.827 nan 8.150 nan 0.000 0.470 532 V N 0.558 120.472 119.914 -0.000 0.000 2.815 532 V HA 0.773 4.893 4.120 -0.000 0.000 0.314 532 V C -0.350 175.743 176.094 -0.003 0.000 1.064 532 V CA -0.880 61.419 62.300 -0.001 0.000 0.952 532 V CB 1.344 33.162 31.823 -0.008 0.000 1.020 532 V HN 0.667 nan 8.190 nan 0.000 0.439 533 I N 2.787 123.356 120.570 -0.002 0.000 2.385 533 I HA 0.513 4.682 4.170 -0.000 0.000 0.294 533 I C -0.371 175.737 176.117 -0.016 0.000 0.988 533 I CA -0.719 60.579 61.300 -0.004 0.000 1.265 533 I CB 1.814 39.816 38.000 0.004 0.000 1.388 533 I HN 0.435 nan 8.210 nan 0.000 0.480 534 V N 5.555 125.458 119.914 -0.019 0.000 2.398 534 V HA 0.771 4.891 4.120 -0.000 0.000 0.286 534 V C 0.164 176.240 176.094 -0.029 0.000 1.026 534 V CA -0.422 61.860 62.300 -0.030 0.000 0.868 534 V CB 1.293 33.100 31.823 -0.027 0.000 0.982 534 V HN 0.858 nan 8.190 nan 0.000 0.443 535 A N 5.575 128.369 122.820 -0.045 0.000 2.435 535 A HA 0.973 5.293 4.320 -0.000 0.000 0.304 535 A C -0.463 177.089 177.584 -0.054 0.000 1.064 535 A CA -0.900 51.112 52.037 -0.042 0.000 0.727 535 A CB 1.720 20.696 19.000 -0.040 0.000 1.284 535 A HN 0.952 nan 8.150 nan 0.000 0.415 536 R N 1.832 122.309 120.500 -0.038 0.000 2.574 536 R HA 0.507 4.847 4.340 -0.000 0.000 0.288 536 R C -1.109 175.176 176.300 -0.024 0.000 1.004 536 R CA -0.605 55.472 56.100 -0.039 0.000 0.895 536 R CB 0.838 31.120 30.300 -0.031 0.000 1.191 536 R HN 0.624 nan 8.270 nan 0.000 0.444 537 N N 2.037 120.723 118.700 -0.023 0.000 2.738 537 N HA -0.193 4.547 4.740 -0.000 0.000 0.249 537 N C 0.661 176.175 175.510 0.005 0.000 1.047 537 N CA 1.682 54.728 53.050 -0.006 0.000 0.707 537 N CB -1.216 37.270 38.487 -0.002 0.000 0.937 537 N HN 1.199 nan 8.380 nan 0.000 0.545 538 G N -1.039 107.766 108.800 0.008 0.000 2.155 538 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.257 538 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.257 538 G C -0.000 174.911 174.900 0.018 0.000 0.983 538 G CA 0.664 45.779 45.100 0.026 0.000 0.676 538 G HN 0.525 nan 8.290 nan 0.000 0.528 539 R N -0.187 120.316 120.500 0.006 0.000 2.513 539 R HA 0.461 4.801 4.340 -0.000 0.000 0.301 539 R C 0.108 176.407 176.300 -0.001 0.000 0.968 539 R CA -0.728 55.376 56.100 0.005 0.000 0.872 539 R CB 2.066 32.369 30.300 0.004 0.000 1.177 539 R HN 0.098 nan 8.270 nan 0.000 0.444 540 V N 4.227 124.142 119.914 0.003 0.000 2.557 540 V HA -0.074 4.046 4.120 -0.000 0.000 0.301 540 V C 1.432 177.524 176.094 -0.003 0.000 1.026 540 V CA 0.789 63.089 62.300 -0.001 0.000 1.137 540 V CB 0.645 32.471 31.823 0.005 0.000 0.917 540 V HN 0.697 nan 8.190 nan 0.000 0.484 541 E N 2.888 123.084 120.200 -0.008 0.000 2.216 541 E HA 0.273 4.622 4.350 -0.000 0.000 0.192 541 E C 0.877 177.475 176.600 -0.004 0.000 0.973 541 E CA 0.974 57.370 56.400 -0.007 0.000 0.851 541 E CB 0.990 30.683 29.700 -0.012 0.000 0.804 541 E HN 0.929 nan 8.360 nan 0.000 0.477 542 G N 0.190 108.987 108.800 -0.005 0.000 2.323 542 G HA2 0.363 4.323 3.960 -0.000 0.000 0.291 542 G HA3 0.363 4.323 3.960 -0.000 0.000 0.291 542 G C -1.622 173.276 174.900 -0.003 0.000 1.278 542 G CA -0.889 44.210 45.100 -0.002 0.000 0.860 542 G HN -0.012 nan 8.290 nan 0.000 0.504 543 I N 0.382 120.951 120.570 -0.002 0.000 2.545 543 I HA 0.541 4.711 4.170 -0.000 0.000 0.292 543 I C -0.576 175.539 176.117 -0.005 0.000 1.040 543 I CA -0.779 60.520 61.300 -0.002 0.000 1.068 543 I CB 2.291 40.293 38.000 0.003 0.000 1.251 543 I HN 0.310 nan 8.210 nan 0.000 0.424 544 I N 4.800 125.365 120.570 -0.008 0.000 2.406 544 I HA 0.608 4.777 4.170 -0.000 0.000 0.290 544 I C -0.056 176.055 176.117 -0.010 0.000 0.999 544 I CA -0.524 60.768 61.300 -0.013 0.000 1.124 544 I CB 1.921 39.908 38.000 -0.022 0.000 1.289 544 I HN 0.602 nan 8.210 nan 0.000 0.441 545 A N 6.469 129.283 122.820 -0.009 0.000 2.317 545 A HA 0.835 5.155 4.320 -0.000 0.000 0.327 545 A C -0.777 176.801 177.584 -0.011 0.000 1.178 545 A CA -0.481 51.552 52.037 -0.007 0.000 0.817 545 A CB 1.333 20.332 19.000 -0.001 0.000 1.189 545 A HN 0.449 nan 8.150 nan 0.000 0.489 546 V N 1.335 121.243 119.914 -0.011 0.000 2.656 546 V HA 0.684 4.803 4.120 -0.000 0.000 0.307 546 V C 0.116 176.203 176.094 -0.011 0.000 1.051 546 V CA -0.449 61.842 62.300 -0.014 0.000 0.893 546 V CB 1.952 33.765 31.823 -0.017 0.000 0.999 546 V HN 0.935 nan 8.190 nan 0.000 0.426 547 S N 2.377 118.070 115.700 -0.012 0.000 2.500 547 S HA 0.633 5.103 4.470 -0.000 0.000 0.301 547 S C -1.500 173.092 174.600 -0.014 0.000 1.092 547 S CA -0.517 57.676 58.200 -0.011 0.000 1.030 547 S CB 1.520 64.714 63.200 -0.009 0.000 1.031 547 S HN 0.855 nan 8.310 nan 0.000 0.483 548 D N 2.305 122.695 120.400 -0.016 0.000 2.593 548 D HA 0.416 5.056 4.640 -0.000 0.000 0.251 548 D C -0.564 175.722 176.300 -0.022 0.000 1.140 548 D CA -0.061 53.928 54.000 -0.018 0.000 0.855 548 D CB 1.713 42.502 40.800 -0.019 0.000 1.267 548 D HN 0.456 nan 8.370 nan 0.000 0.532 549 T N 3.235 117.776 114.554 -0.022 0.000 2.919 549 T HA 0.211 4.561 4.350 -0.000 0.000 0.302 549 T C 0.830 175.509 174.700 -0.035 0.000 1.031 549 T CA -0.390 61.695 62.100 -0.025 0.000 1.127 549 T CB 0.389 69.244 68.868 -0.022 0.000 0.952 549 T HN 0.251 nan 8.240 nan 0.000 0.540 550 L N 2.742 123.940 121.223 -0.042 0.000 2.514 550 L HA 0.105 4.445 4.340 -0.000 0.000 0.280 550 L C 1.128 177.964 176.870 -0.058 0.000 1.223 550 L CA -0.036 54.768 54.840 -0.060 0.000 0.864 550 L CB 0.187 42.205 42.059 -0.068 0.000 1.118 550 L HN 0.543 nan 8.230 nan 0.000 0.494 551 K N 2.290 122.648 120.400 -0.070 0.000 2.469 551 K HA -0.084 4.236 4.320 -0.000 0.000 0.274 551 K C 1.056 177.619 176.600 -0.062 0.000 0.983 551 K CA 0.033 56.283 56.287 -0.062 0.000 0.974 551 K CB 0.545 33.003 32.500 -0.070 0.000 0.913 551 K HN 0.573 nan 8.250 nan 0.000 0.493 552 E N 1.487 121.660 120.200 -0.046 0.000 2.171 552 E HA -0.237 4.112 4.350 -0.000 0.000 0.197 552 E C 1.304 177.875 176.600 -0.048 0.000 0.997 552 E CA 1.841 58.216 56.400 -0.041 0.000 0.810 552 E CB 0.138 29.821 29.700 -0.029 0.000 0.738 552 E HN 0.663 nan 8.360 nan 0.000 0.467 553 S N -0.470 115.197 115.700 -0.054 0.000 2.522 553 S HA 0.120 4.590 4.470 -0.000 0.000 0.227 553 S C 1.941 176.486 174.600 -0.091 0.000 0.986 553 S CA 0.485 58.651 58.200 -0.057 0.000 0.929 553 S CB 0.335 63.509 63.200 -0.043 0.000 0.769 553 S HN 0.368 nan 8.310 nan 0.000 0.529 554 A N 2.854 125.598 122.820 -0.126 0.000 1.858 554 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 554 A C 2.174 179.660 177.584 -0.164 0.000 1.190 554 A CA 1.882 53.798 52.037 -0.202 0.000 0.617 554 A CB -0.844 18.023 19.000 -0.221 0.000 0.827 554 A HN 0.554 nan 8.150 nan 0.000 0.443 555 K N 0.228 120.563 120.400 -0.107 0.000 2.009 555 K HA -0.091 4.229 4.320 -0.000 0.000 0.210 555 K C -0.794 175.773 176.600 -0.056 0.000 1.049 555 K CA 1.897 58.138 56.287 -0.076 0.000 0.929 555 K CB -1.076 31.392 32.500 -0.053 0.000 0.714 555 K HN 0.400 nan 8.250 nan 0.000 0.440 556 P HA -0.134 nan 4.420 nan 0.000 0.218 556 P C 0.920 178.208 177.300 -0.020 0.000 1.149 556 P CA 1.876 64.959 63.100 -0.027 0.000 0.817 556 P CB -0.106 31.581 31.700 -0.023 0.000 0.785 557 A N 0.099 122.898 122.820 -0.035 0.000 1.873 557 A HA -0.110 4.209 4.320 -0.000 0.000 0.215 557 A C 2.489 180.086 177.584 0.022 0.000 1.186 557 A CA 1.851 53.886 52.037 -0.003 0.000 0.616 557 A CB -1.653 17.338 19.000 -0.016 0.000 0.823 557 A HN 0.036 nan 8.150 nan 0.000 0.442 558 V N 0.232 120.128 119.914 -0.030 0.000 2.287 558 V HA -0.368 3.751 4.120 -0.000 0.000 0.248 558 V C 2.687 178.796 176.094 0.025 0.000 1.053 558 V CA 2.384 64.690 62.300 0.010 0.000 1.027 558 V CB -1.060 30.733 31.823 -0.050 0.000 0.646 558 V HN 0.635 nan 8.190 nan 0.000 0.447 559 Q N -0.529 119.273 119.800 0.004 0.000 2.061 559 Q HA -0.301 4.039 4.340 -0.000 0.000 0.204 559 Q C 2.367 178.377 176.000 0.018 0.000 0.984 559 Q CA 2.076 57.884 55.803 0.009 0.000 0.846 559 Q CB -0.215 28.523 28.738 -0.000 0.000 0.902 559 Q HN 0.648 nan 8.270 nan 0.000 0.421 560 E N 0.493 120.705 120.200 0.020 0.000 2.072 560 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 560 E C 1.734 178.353 176.600 0.032 0.000 0.985 560 E CA 0.653 57.067 56.400 0.023 0.000 0.801 560 E CB -0.110 29.603 29.700 0.021 0.000 0.750 560 E HN 0.116 nan 8.360 nan 0.000 0.452 561 L N 1.095 122.347 121.223 0.050 0.000 2.012 561 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 561 L C 2.117 179.013 176.870 0.043 0.000 1.073 561 L CA 1.882 56.755 54.840 0.056 0.000 0.748 561 L CB -0.892 41.227 42.059 0.099 0.000 0.891 561 L HN 0.132 nan 8.230 nan 0.000 0.431 562 K N -1.027 119.400 120.400 0.044 0.000 2.063 562 K HA -0.178 4.142 4.320 -0.000 0.000 0.208 562 K C 2.157 178.772 176.600 0.024 0.000 1.048 562 K CA 1.313 57.621 56.287 0.034 0.000 0.928 562 K CB -0.213 32.305 32.500 0.031 0.000 0.713 562 K HN 0.216 nan 8.250 nan 0.000 0.442 563 R N 0.309 120.821 120.500 0.021 0.000 2.159 563 R HA -0.043 4.297 4.340 -0.000 0.000 0.237 563 R C 1.942 178.251 176.300 0.015 0.000 1.131 563 R CA 1.218 57.328 56.100 0.016 0.000 0.982 563 R CB -0.114 30.194 30.300 0.014 0.000 0.868 563 R HN 0.241 nan 8.270 nan 0.000 0.453 564 M N -1.044 118.567 119.600 0.018 0.000 2.618 564 M HA 0.115 4.595 4.480 -0.000 0.000 0.240 564 M C 0.903 177.211 176.300 0.014 0.000 1.123 564 M CA 0.738 56.047 55.300 0.015 0.000 1.060 564 M CB 0.867 33.476 32.600 0.016 0.000 1.535 564 M HN 0.369 nan 8.290 nan 0.000 0.507 565 G N 1.644 110.453 108.800 0.016 0.000 2.132 565 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.234 565 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.234 565 G C -0.017 174.893 174.900 0.016 0.000 0.989 565 G CA -0.380 44.729 45.100 0.015 0.000 0.676 565 G HN 0.456 nan 8.290 nan 0.000 0.522 566 I N 0.786 121.368 120.570 0.020 0.000 2.353 566 I HA 0.292 4.462 4.170 -0.000 0.000 0.293 566 I C 0.757 176.891 176.117 0.029 0.000 0.992 566 I CA -0.725 60.587 61.300 0.020 0.000 1.268 566 I CB 1.211 39.221 38.000 0.017 0.000 1.387 566 I HN -0.062 nan 8.210 nan 0.000 0.478 567 K N 5.063 125.479 120.400 0.027 0.000 2.368 567 K HA 0.362 4.682 4.320 -0.000 0.000 0.282 567 K C -0.901 175.728 176.600 0.048 0.000 1.035 567 K CA -0.272 56.036 56.287 0.036 0.000 0.973 567 K CB 1.060 33.579 32.500 0.032 0.000 0.957 567 K HN 0.308 nan 8.250 nan 0.000 0.474 568 V N 2.167 122.124 119.914 0.070 0.000 2.495 568 V HA 0.581 4.701 4.120 -0.000 0.000 0.298 568 V C 0.450 176.615 176.094 0.119 0.000 1.031 568 V CA -0.707 61.662 62.300 0.115 0.000 0.871 568 V CB 1.679 33.598 31.823 0.160 0.000 0.988 568 V HN 0.995 nan 8.190 nan 0.000 0.432 569 G N 3.341 112.226 108.800 0.143 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 -1.440 173.559 174.900 0.164 0.000 1.389 569 G CA -0.730 44.445 45.100 0.125 0.000 0.894 569 G HN 0.637 nan 8.290 nan 0.000 0.488 570 M N 0.503 120.170 119.600 0.111 0.000 2.433 570 M HA 0.723 5.203 4.480 -0.000 0.000 0.290 570 M C -2.061 174.272 176.300 0.055 0.000 1.173 570 M CA -0.903 54.456 55.300 0.097 0.000 0.905 570 M CB 2.439 35.071 32.600 0.055 0.000 1.692 570 M HN 0.536 nan 8.290 nan 0.000 0.462 571 I N 2.683 123.294 120.570 0.069 0.000 2.569 571 I HA 0.735 4.905 4.170 -0.000 0.000 0.296 571 I C -1.247 174.881 176.117 0.017 0.000 1.028 571 I CA 0.010 61.338 61.300 0.047 0.000 1.082 571 I CB 2.303 40.389 38.000 0.142 0.000 1.264 571 I HN 0.821 nan 8.210 nan 0.000 0.429 572 T N 3.105 117.624 114.554 -0.058 0.000 2.942 572 T HA 0.383 4.733 4.350 -0.000 0.000 0.327 572 T C 0.467 175.105 174.700 -0.104 0.000 1.360 572 T CA -0.003 62.057 62.100 -0.067 0.000 1.055 572 T CB 1.372 70.187 68.868 -0.088 0.000 1.261 572 T HN 0.741 nan 8.240 nan 0.000 0.485 573 G N 1.694 110.458 108.800 -0.060 0.000 2.813 573 G HA2 0.133 4.093 3.960 -0.000 0.000 0.209 573 G HA3 0.133 4.093 3.960 -0.000 0.000 0.209 573 G C 0.252 175.102 174.900 -0.082 0.000 1.150 573 G CA 0.037 45.101 45.100 -0.060 0.000 0.785 573 G HN 0.682 nan 8.290 nan 0.000 0.535 574 D N 0.614 120.957 120.400 -0.095 0.000 2.371 574 D HA 0.136 4.776 4.640 -0.000 0.000 0.242 574 D C 0.743 176.964 176.300 -0.131 0.000 1.218 574 D CA -0.296 53.654 54.000 -0.083 0.000 0.945 574 D CB 0.493 41.253 40.800 -0.066 0.000 1.137 574 D HN 0.419 nan 8.370 nan 0.000 0.464 575 N N -0.860 117.800 118.700 -0.066 0.000 2.416 575 N HA -0.049 4.691 4.740 -0.000 0.000 0.246 575 N C 0.521 176.013 175.510 -0.031 0.000 1.260 575 N CA -0.357 52.679 53.050 -0.023 0.000 0.897 575 N CB 0.478 38.992 38.487 0.044 0.000 1.110 575 N HN 0.483 nan 8.380 nan 0.000 0.439 576 W N 0.229 121.541 121.300 0.019 0.000 2.338 576 W HA -0.086 4.574 4.660 -0.000 0.000 0.304 576 W C 2.684 179.211 176.519 0.014 0.000 1.212 576 W CA 0.956 58.311 57.345 0.018 0.000 1.264 576 W CB -0.146 29.323 29.460 0.017 0.000 1.142 576 W HN 0.628 nan 8.180 nan 0.000 0.512 577 R N 0.047 120.694 120.500 0.244 0.000 2.073 577 R HA -0.185 4.155 4.340 -0.000 0.000 0.234 577 R C 2.492 178.851 176.300 0.097 0.000 1.134 577 R CA 1.869 58.059 56.100 0.149 0.000 0.952 577 R CB -0.780 29.582 30.300 0.104 0.000 0.850 577 R HN 0.065 nan 8.270 nan 0.000 0.433 578 S N -0.286 115.454 115.700 0.066 0.000 2.368 578 S HA -0.117 4.353 4.470 -0.000 0.000 0.225 578 S C 1.978 176.591 174.600 0.022 0.000 1.030 578 S CA 1.222 59.441 58.200 0.032 0.000 0.999 578 S CB -0.231 62.975 63.200 0.011 0.000 0.844 578 S HN 0.521 nan 8.310 nan 0.000 0.459 579 A N 1.377 124.202 122.820 0.009 0.000 1.933 579 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 579 A C 2.098 179.705 177.584 0.039 0.000 1.175 579 A CA 1.543 53.568 52.037 -0.019 0.000 0.628 579 A CB -0.553 18.371 19.000 -0.126 0.000 0.814 579 A HN 0.596 nan 8.150 nan 0.000 0.444 580 E N -0.325 119.938 120.200 0.105 0.000 2.285 580 E HA 0.020 4.370 4.350 -0.000 0.000 0.194 580 E C 2.217 178.859 176.600 0.071 0.000 0.997 580 E CA 0.860 57.333 56.400 0.122 0.000 0.845 580 E CB -0.318 29.488 29.700 0.176 0.000 0.782 580 E HN 0.595 nan 8.360 nan 0.000 0.491 581 A N 1.156 124.008 122.820 0.054 0.000 1.930 581 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 581 A C 2.230 179.824 177.584 0.017 0.000 1.175 581 A CA 0.825 52.881 52.037 0.032 0.000 0.627 581 A CB -0.474 18.541 19.000 0.026 0.000 0.815 581 A HN 0.132 nan 8.150 nan 0.000 0.443 582 I N -0.878 119.698 120.570 0.010 0.000 2.252 582 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 582 I C 2.774 178.890 176.117 -0.002 0.000 1.102 582 I CA 1.342 62.637 61.300 -0.007 0.000 1.385 582 I CB -0.213 37.774 38.000 -0.022 0.000 1.064 582 I HN 0.366 nan 8.210 nan 0.000 0.414 583 S N 0.748 116.459 115.700 0.019 0.000 2.387 583 S HA -0.271 4.199 4.470 -0.000 0.000 0.230 583 S C 2.302 176.917 174.600 0.025 0.000 1.035 583 S CA 1.679 59.898 58.200 0.031 0.000 1.014 583 S CB -0.293 62.945 63.200 0.063 0.000 0.836 583 S HN 0.348 nan 8.310 nan 0.000 0.466 584 R N 0.599 121.114 120.500 0.025 0.000 2.070 584 R HA -0.084 4.256 4.340 -0.000 0.000 0.233 584 R C 2.188 178.491 176.300 0.005 0.000 1.137 584 R CA 1.901 58.012 56.100 0.018 0.000 0.945 584 R CB -0.463 29.849 30.300 0.019 0.000 0.845 584 R HN 0.544 nan 8.270 nan 0.000 0.430 585 E N 0.224 120.423 120.200 -0.002 0.000 2.118 585 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 585 E C 1.844 178.432 176.600 -0.021 0.000 0.992 585 E CA 1.369 57.761 56.400 -0.013 0.000 0.804 585 E CB -0.014 29.674 29.700 -0.020 0.000 0.741 585 E HN 0.423 nan 8.360 nan 0.000 0.458 586 L N -0.052 121.158 121.223 -0.023 0.000 2.616 586 L HA 0.107 4.446 4.340 -0.000 0.000 0.229 586 L C 0.592 177.454 176.870 -0.012 0.000 1.110 586 L CA -0.200 54.620 54.840 -0.033 0.000 0.884 586 L CB -0.228 41.796 42.059 -0.059 0.000 1.115 586 L HN 0.171 nan 8.230 nan 0.000 0.481 587 N N 1.735 120.436 118.700 0.001 0.000 2.688 587 N HA -0.190 4.550 4.740 -0.000 0.000 0.258 587 N C -0.262 175.261 175.510 0.022 0.000 1.016 587 N CA -0.307 52.750 53.050 0.013 0.000 0.747 587 N CB -0.514 37.979 38.487 0.011 0.000 0.895 587 N HN 0.281 nan 8.380 nan 0.000 0.543 588 L N 0.617 121.857 121.223 0.029 0.000 2.467 588 L HA 0.067 4.407 4.340 -0.000 0.000 0.270 588 L C 1.529 178.430 176.870 0.052 0.000 1.205 588 L CA -0.259 54.609 54.840 0.046 0.000 0.828 588 L CB 0.389 42.479 42.059 0.052 0.000 1.101 588 L HN 0.269 nan 8.230 nan 0.000 0.479 589 D N 1.593 122.028 120.400 0.059 0.000 2.289 589 D HA 0.133 4.772 4.640 -0.000 0.000 0.207 589 D C 0.054 176.393 176.300 0.065 0.000 0.966 589 D CA 0.793 54.826 54.000 0.055 0.000 0.868 589 D CB 0.441 41.272 40.800 0.051 0.000 0.943 589 D HN 0.352 nan 8.370 nan 0.000 0.514 590 L N -3.309 117.961 121.223 0.077 0.000 2.710 590 L HA 0.581 4.921 4.340 -0.000 0.000 0.260 590 L C -1.541 175.390 176.870 0.102 0.000 0.993 590 L CA -1.038 53.859 54.840 0.094 0.000 0.877 590 L CB 2.278 44.390 42.059 0.089 0.000 1.461 590 L HN -0.419 nan 8.230 nan 0.000 0.413 591 V N 2.332 122.327 119.914 0.136 0.000 2.577 591 V HA 0.570 4.689 4.120 -0.000 0.000 0.303 591 V C -0.532 175.628 176.094 0.110 0.000 1.042 591 V CA -0.172 62.193 62.300 0.109 0.000 0.872 591 V CB 1.955 33.871 31.823 0.156 0.000 0.998 591 V HN 0.642 nan 8.190 nan 0.000 0.423 592 I N 4.289 124.833 120.570 -0.043 0.000 2.420 592 I HA 0.777 4.947 4.170 -0.000 0.000 0.282 592 I C 0.269 176.137 176.117 -0.416 0.000 1.019 592 I CA -0.256 60.975 61.300 -0.115 0.000 1.130 592 I CB 1.585 39.590 38.000 0.008 0.000 1.262 592 I HN 0.683 nan 8.210 nan 0.000 0.454 593 A N 3.851 126.031 122.820 -1.067 0.000 2.309 593 A HA 0.706 5.026 4.320 -0.000 0.000 0.317 593 A C 0.371 177.461 177.584 -0.824 0.000 1.134 593 A CA -0.419 50.972 52.037 -1.075 0.000 0.866 593 A CB 0.710 18.835 19.000 -1.458 0.000 1.329 593 A HN 0.782 nan 8.150 nan 0.000 0.477 594 E N -1.344 118.554 120.200 -0.503 0.000 2.476 594 E HA -0.144 4.206 4.350 -0.000 0.000 0.251 594 E C -0.694 175.857 176.600 -0.081 0.000 1.130 594 E CA 0.521 56.798 56.400 -0.205 0.000 0.736 594 E CB -1.678 27.970 29.700 -0.086 0.000 1.298 594 E HN 0.384 nan 8.360 nan 0.000 0.400 595 V N 1.603 121.458 119.914 -0.097 0.000 2.432 595 V HA 0.138 4.258 4.120 -0.000 0.000 0.271 595 V C 0.880 176.985 176.094 0.017 0.000 1.046 595 V CA -0.251 62.031 62.300 -0.031 0.000 0.945 595 V CB 0.791 32.588 31.823 -0.043 0.000 0.992 595 V HN 0.171 nan 8.190 nan 0.000 0.471 596 L N 7.751 129.018 121.223 0.073 0.000 2.514 596 L HA 0.075 4.415 4.340 -0.000 0.000 0.280 596 L C -1.089 175.896 176.870 0.191 0.000 1.223 596 L CA -0.780 54.160 54.840 0.166 0.000 0.864 596 L CB 0.047 42.321 42.059 0.360 0.000 1.118 596 L HN 0.440 nan 8.230 nan 0.000 0.494 597 P HA -0.221 nan 4.420 nan 0.000 0.216 597 P C 1.256 178.645 177.300 0.149 0.000 1.153 597 P CA 1.512 64.680 63.100 0.114 0.000 0.858 597 P CB -0.143 31.598 31.700 0.068 0.000 0.789 598 H N -1.244 117.815 119.070 -0.019 0.000 2.545 598 H HA 0.019 4.575 4.556 -0.000 0.000 0.282 598 H C 1.297 176.605 175.328 -0.034 0.000 1.020 598 H CA 1.029 57.061 56.048 -0.027 0.000 1.243 598 H CB -0.901 28.850 29.762 -0.018 0.000 1.377 598 H HN 0.172 nan 8.280 nan 0.000 0.581 599 Q N 0.581 120.224 119.800 -0.262 0.000 2.319 599 Q HA 0.094 4.434 4.340 -0.000 0.000 0.202 599 Q C 1.673 177.583 176.000 -0.151 0.000 0.896 599 Q CA -0.081 55.537 55.803 -0.308 0.000 0.942 599 Q CB 0.484 29.047 28.738 -0.292 0.000 1.083 599 Q HN 0.457 nan 8.270 nan 0.000 0.510 600 K N 0.640 120.977 120.400 -0.105 0.000 2.063 600 K HA -0.104 4.216 4.320 -0.000 0.000 0.208 600 K C 2.074 178.556 176.600 -0.196 0.000 1.048 600 K CA 1.704 57.918 56.287 -0.121 0.000 0.928 600 K CB -0.172 32.259 32.500 -0.115 0.000 0.713 600 K HN 0.222 nan 8.250 nan 0.000 0.442 601 S N 1.136 116.715 115.700 -0.203 0.000 2.402 601 S HA -0.072 4.397 4.470 -0.000 0.000 0.229 601 S C 1.746 176.259 174.600 -0.145 0.000 1.021 601 S CA 0.665 58.741 58.200 -0.207 0.000 0.974 601 S CB -0.044 63.053 63.200 -0.172 0.000 0.800 601 S HN 0.167 nan 8.310 nan 0.000 0.484 602 E N 1.426 121.548 120.200 -0.129 0.000 2.150 602 E HA -0.051 4.299 4.350 -0.000 0.000 0.193 602 E C 2.079 178.633 176.600 -0.076 0.000 0.985 602 E CA 0.880 57.219 56.400 -0.101 0.000 0.814 602 E CB -0.244 29.386 29.700 -0.117 0.000 0.752 602 E HN 0.621 nan 8.360 nan 0.000 0.466 603 E N 0.435 120.590 120.200 -0.076 0.000 2.107 603 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 603 E C 2.357 178.939 176.600 -0.031 0.000 0.982 603 E CA 0.346 56.724 56.400 -0.037 0.000 0.809 603 E CB -0.194 29.493 29.700 -0.021 0.000 0.756 603 E HN 0.077 nan 8.360 nan 0.000 0.459 604 V N 1.954 121.829 119.914 -0.065 0.000 2.287 604 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 604 V C 2.585 178.655 176.094 -0.040 0.000 1.053 604 V CA 2.093 64.361 62.300 -0.055 0.000 1.027 604 V CB -0.482 31.261 31.823 -0.132 0.000 0.646 604 V HN 0.234 nan 8.190 nan 0.000 0.447 605 K N 0.093 120.460 120.400 -0.056 0.000 2.063 605 K HA -0.246 4.074 4.320 -0.000 0.000 0.208 605 K C 2.255 178.840 176.600 -0.024 0.000 1.048 605 K CA 1.762 58.025 56.287 -0.041 0.000 0.928 605 K CB -0.159 32.312 32.500 -0.048 0.000 0.713 605 K HN 0.397 nan 8.250 nan 0.000 0.442 606 K N 0.378 120.766 120.400 -0.021 0.000 2.032 606 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 606 K C 2.143 178.744 176.600 0.002 0.000 1.048 606 K CA 1.424 57.707 56.287 -0.007 0.000 0.927 606 K CB -0.255 32.244 32.500 -0.002 0.000 0.712 606 K HN 0.108 nan 8.250 nan 0.000 0.441 607 L N 1.936 123.163 121.223 0.006 0.000 2.083 607 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 607 L C 1.974 178.849 176.870 0.009 0.000 1.083 607 L CA 1.672 56.521 54.840 0.015 0.000 0.752 607 L CB -0.312 41.762 42.059 0.025 0.000 0.899 607 L HN 0.172 nan 8.230 nan 0.000 0.433 608 Q N -1.022 118.779 119.800 0.001 0.000 2.439 608 Q HA -0.116 4.224 4.340 -0.000 0.000 0.211 608 Q C 2.183 178.183 176.000 -0.002 0.000 0.978 608 Q CA 0.877 56.679 55.803 -0.002 0.000 0.897 608 Q CB -0.267 28.466 28.738 -0.009 0.000 0.956 608 Q HN 0.682 nan 8.270 nan 0.000 0.483 609 A N 2.212 125.031 122.820 -0.001 0.000 1.978 609 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 609 A C 1.954 179.539 177.584 0.002 0.000 1.170 609 A CA 1.902 53.939 52.037 -0.000 0.000 0.636 609 A CB -0.199 18.801 19.000 0.001 0.000 0.810 609 A HN 0.414 nan 8.150 nan 0.000 0.448 610 K N -2.040 118.363 120.400 0.005 0.000 2.450 610 K HA 0.229 4.549 4.320 -0.000 0.000 0.206 610 K C -0.468 176.136 176.600 0.007 0.000 1.148 610 K CA -0.164 56.127 56.287 0.007 0.000 1.014 610 K CB 0.544 33.049 32.500 0.009 0.000 0.966 610 K HN 0.237 nan 8.250 nan 0.000 0.566 611 E N 1.294 121.499 120.200 0.007 0.000 2.299 611 E HA 0.295 4.645 4.350 -0.000 0.000 0.265 611 E C -0.974 175.628 176.600 0.004 0.000 0.911 611 E CA -0.997 55.407 56.400 0.007 0.000 0.789 611 E CB 2.666 32.373 29.700 0.011 0.000 1.246 611 E HN -0.096 nan 8.360 nan 0.000 0.427 612 V N 1.763 121.678 119.914 0.003 0.000 2.348 612 V HA 0.201 4.321 4.120 -0.000 0.000 0.270 612 V C -0.100 175.994 176.094 -0.000 0.000 1.037 612 V CA -0.632 61.668 62.300 0.000 0.000 0.872 612 V CB 1.116 32.938 31.823 -0.001 0.000 1.002 612 V HN 0.329 nan 8.190 nan 0.000 0.464 613 V N 4.653 124.569 119.914 0.003 0.000 2.398 613 V HA 0.706 4.826 4.120 -0.000 0.000 0.286 613 V C 0.510 176.609 176.094 0.009 0.000 1.026 613 V CA -0.525 61.780 62.300 0.008 0.000 0.868 613 V CB 1.655 33.492 31.823 0.023 0.000 0.982 613 V HN 0.918 nan 8.190 nan 0.000 0.443 614 A N 5.262 128.072 122.820 -0.016 0.000 2.274 614 A HA 0.758 5.078 4.320 -0.000 0.000 0.309 614 A C -0.974 176.593 177.584 -0.027 0.000 1.226 614 A CA -0.317 51.700 52.037 -0.033 0.000 0.853 614 A CB 0.395 19.339 19.000 -0.094 0.000 1.146 614 A HN 0.757 nan 8.150 nan 0.000 0.518 615 F N 3.539 123.410 119.950 -0.131 0.000 2.436 615 F HA 0.601 5.128 4.527 -0.000 0.000 0.340 615 F C -0.665 175.039 175.800 -0.160 0.000 1.113 615 F CA -0.600 57.315 58.000 -0.141 0.000 1.022 615 F CB 1.686 40.637 39.000 -0.082 0.000 1.128 615 F HN 0.310 nan 8.300 nan 0.000 0.466 616 V N 6.297 125.641 119.914 -0.949 0.000 2.409 616 V HA 0.873 4.993 4.120 -0.000 0.000 0.291 616 V C 0.146 175.781 176.094 -0.763 0.000 1.020 616 V CA -0.016 61.881 62.300 -0.671 0.000 0.848 616 V CB 0.600 32.002 31.823 -0.702 0.000 0.990 616 V HN 1.070 nan 8.190 nan 0.000 0.430 617 G N 3.014 111.596 108.800 -0.364 0.000 2.731 617 G HA2 0.353 4.313 3.960 -0.000 0.000 0.309 617 G HA3 0.353 4.313 3.960 -0.000 0.000 0.309 617 G C -1.769 173.134 174.900 0.005 0.000 1.273 617 G CA -0.409 44.590 45.100 -0.170 0.000 0.798 617 G HN 0.525 nan 8.290 nan 0.000 0.509 618 D N 0.193 120.635 120.400 0.070 0.000 2.249 618 D HA 0.370 5.009 4.640 -0.000 0.000 0.246 618 D C 1.243 177.592 176.300 0.081 0.000 1.114 618 D CA -0.005 54.032 54.000 0.061 0.000 0.854 618 D CB 1.535 42.370 40.800 0.058 0.000 1.132 618 D HN 0.472 nan 8.370 nan 0.000 0.461 619 G N 3.742 112.577 108.800 0.058 0.000 2.956 619 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.207 619 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.207 619 G C 1.204 176.131 174.900 0.046 0.000 1.162 619 G CA 0.140 45.274 45.100 0.057 0.000 0.796 619 G HN 0.556 nan 8.290 nan 0.000 0.527 620 I N 0.162 120.759 120.570 0.045 0.000 3.136 620 I HA 0.080 4.250 4.170 -0.000 0.000 0.262 620 I C 1.452 177.592 176.117 0.038 0.000 1.132 620 I CA 0.457 61.778 61.300 0.034 0.000 1.450 620 I CB -0.769 37.247 38.000 0.026 0.000 1.315 620 I HN -0.004 nan 8.210 nan 0.000 0.460 621 N N 1.012 119.741 118.700 0.047 0.000 2.422 621 N HA -0.036 4.704 4.740 -0.000 0.000 0.181 621 N C 0.089 175.635 175.510 0.060 0.000 1.080 621 N CA 0.718 53.796 53.050 0.047 0.000 0.893 621 N CB 0.360 38.874 38.487 0.046 0.000 0.973 621 N HN 0.343 nan 8.380 nan 0.000 0.456 622 D N -0.289 120.164 120.400 0.089 0.000 2.571 622 D HA 0.254 4.894 4.640 -0.000 0.000 0.239 622 D C 1.239 177.573 176.300 0.058 0.000 1.267 622 D CA -0.152 53.916 54.000 0.113 0.000 0.823 622 D CB 0.456 41.449 40.800 0.322 0.000 1.056 622 D HN 0.007 nan 8.370 nan 0.000 0.494 623 A N 1.690 124.530 122.820 0.033 0.000 1.908 623 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 623 A C -0.257 177.306 177.584 -0.035 0.000 1.181 623 A CA 1.339 53.383 52.037 0.013 0.000 0.627 623 A CB -1.182 17.825 19.000 0.013 0.000 0.818 623 A HN 0.164 nan 8.150 nan 0.000 0.445 624 P HA -0.112 nan 4.420 nan 0.000 0.215 624 P C 1.686 178.881 177.300 -0.175 0.000 1.153 624 P CA 1.893 64.938 63.100 -0.091 0.000 0.853 624 P CB -0.083 31.570 31.700 -0.078 0.000 0.788 625 A N -0.946 121.688 122.820 -0.310 0.000 1.929 625 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 625 A C 2.169 179.458 177.584 -0.492 0.000 1.176 625 A CA 1.119 52.784 52.037 -0.620 0.000 0.628 625 A CB -1.545 16.660 19.000 -1.325 0.000 0.816 625 A HN 0.094 nan 8.150 nan 0.000 0.444 626 L N -0.664 120.435 121.223 -0.207 0.000 2.046 626 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 626 L C 3.084 179.951 176.870 -0.005 0.000 1.077 626 L CA 1.187 56.056 54.840 0.048 0.000 0.747 626 L CB -0.494 41.639 42.059 0.123 0.000 0.896 626 L HN 0.427 nan 8.230 nan 0.000 0.432 627 A N -0.588 122.208 122.820 -0.040 0.000 1.898 627 A HA -0.261 4.059 4.320 -0.000 0.000 0.216 627 A C 2.209 179.765 177.584 -0.047 0.000 1.181 627 A CA 1.735 53.752 52.037 -0.034 0.000 0.620 627 A CB -0.496 18.484 19.000 -0.034 0.000 0.819 627 A HN 0.400 nan 8.150 nan 0.000 0.442 628 Q N 0.495 120.245 119.800 -0.083 0.000 2.084 628 Q HA 0.115 4.455 4.340 -0.000 0.000 0.202 628 Q C 1.086 177.050 176.000 -0.060 0.000 0.978 628 Q CA 1.097 56.850 55.803 -0.082 0.000 0.844 628 Q CB -0.776 27.889 28.738 -0.122 0.000 0.898 628 Q HN 0.596 nan 8.270 nan 0.000 0.426 629 A N 0.821 123.607 122.820 -0.057 0.000 2.507 629 A HA -0.044 4.276 4.320 -0.000 0.000 0.235 629 A C 0.637 178.221 177.584 -0.001 0.000 1.070 629 A CA 0.402 52.434 52.037 -0.008 0.000 0.768 629 A CB -0.010 19.026 19.000 0.059 0.000 1.011 629 A HN 0.496 nan 8.150 nan 0.000 0.502 630 D N -0.612 119.790 120.400 0.003 0.000 2.144 630 D HA -0.077 4.563 4.640 -0.000 0.000 0.199 630 D C 0.066 176.368 176.300 0.003 0.000 0.984 630 D CA 1.513 55.513 54.000 0.000 0.000 0.834 630 D CB 0.037 40.836 40.800 -0.001 0.000 0.955 630 D HN 0.298 nan 8.370 nan 0.000 0.465 631 L N 0.334 121.562 121.223 0.009 0.000 2.446 631 L HA 0.472 4.812 4.340 -0.000 0.000 0.268 631 L C -0.495 176.391 176.870 0.026 0.000 0.975 631 L CA -0.465 54.380 54.840 0.008 0.000 0.848 631 L CB 2.003 44.057 42.059 -0.008 0.000 1.225 631 L HN -0.165 nan 8.230 nan 0.000 0.410 632 G N 6.055 114.877 108.800 0.037 0.000 2.319 632 G HA2 0.609 4.569 3.960 -0.000 0.000 0.308 632 G HA3 0.609 4.569 3.960 -0.000 0.000 0.308 632 G C -0.774 174.148 174.900 0.037 0.000 1.117 632 G CA -0.365 44.780 45.100 0.075 0.000 0.903 632 G HN 0.566 nan 8.290 nan 0.000 0.436 633 I N 2.189 122.767 120.570 0.012 0.000 2.382 633 I HA 0.439 4.609 4.170 -0.000 0.000 0.286 633 I C 0.487 176.592 176.117 -0.019 0.000 1.002 633 I CA -0.794 60.492 61.300 -0.023 0.000 1.135 633 I CB 1.984 39.941 38.000 -0.072 0.000 1.288 633 I HN 0.518 nan 8.210 nan 0.000 0.448 634 A N 6.539 129.363 122.820 0.006 0.000 2.309 634 A HA 0.746 5.066 4.320 -0.000 0.000 0.298 634 A C -0.440 177.148 177.584 0.007 0.000 1.165 634 A CA -0.392 51.653 52.037 0.014 0.000 0.821 634 A CB 0.984 20.001 19.000 0.028 0.000 1.102 634 A HN 0.478 nan 8.150 nan 0.000 0.500 635 V N 1.399 121.318 119.914 0.009 0.000 2.555 635 V HA 0.669 4.789 4.120 -0.000 0.000 0.302 635 V C 0.965 177.068 176.094 0.015 0.000 1.038 635 V CA 0.639 62.949 62.300 0.016 0.000 0.887 635 V CB 1.301 33.142 31.823 0.029 0.000 0.991 635 V HN 1.968 nan 8.190 nan 0.000 0.434 636 G N 3.729 112.537 108.800 0.013 0.000 2.248 636 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.263 636 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.263 636 G C 0.912 175.818 174.900 0.010 0.000 1.082 636 G CA 0.691 45.797 45.100 0.010 0.000 0.863 636 G HN 1.239 nan 8.290 nan 0.000 0.495 637 S N -0.539 115.167 115.700 0.010 0.000 2.428 637 S HA 0.415 4.885 4.470 -0.000 0.000 0.230 637 S C 2.069 176.674 174.600 0.008 0.000 1.014 637 S CA 1.331 59.537 58.200 0.010 0.000 0.957 637 S CB 0.023 63.230 63.200 0.011 0.000 0.784 637 S HN 2.602 nan 8.310 nan 0.000 0.499 638 G N 0.872 109.676 108.800 0.007 0.000 2.782 638 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.228 638 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.228 638 G C 0.538 175.441 174.900 0.005 0.000 1.372 638 G CA 0.291 45.394 45.100 0.005 0.000 0.862 638 G HN 1.267 nan 8.290 nan 0.000 0.547 639 S N -0.909 114.794 115.700 0.004 0.000 2.515 639 S HA 0.107 4.577 4.470 -0.000 0.000 0.231 639 S C 0.631 175.233 174.600 0.004 0.000 0.987 639 S CA 1.588 59.791 58.200 0.004 0.000 0.936 639 S CB 0.230 63.432 63.200 0.003 0.000 0.766 639 S HN 0.840 nan 8.310 nan 0.000 0.528 640 D N 1.970 122.373 120.400 0.005 0.000 2.329 640 D HA 0.280 4.920 4.640 -0.000 0.000 0.232 640 D C 0.619 176.923 176.300 0.006 0.000 1.088 640 D CA -0.338 53.665 54.000 0.005 0.000 0.835 640 D CB 1.947 42.750 40.800 0.005 0.000 1.078 640 D HN 0.176 nan 8.370 nan 0.000 0.495 641 V N 1.998 121.915 119.914 0.006 0.000 3.271 641 V HA 0.354 4.474 4.120 -0.000 0.000 0.327 641 V C 1.743 177.841 176.094 0.007 0.000 1.389 641 V CA 0.485 62.789 62.300 0.007 0.000 1.156 641 V CB 0.027 31.854 31.823 0.007 0.000 1.103 641 V HN 0.465 nan 8.190 nan 0.000 0.453 642 A N 1.969 124.793 122.820 0.007 0.000 1.892 642 A HA -0.130 4.189 4.320 -0.000 0.000 0.218 642 A C 2.127 179.715 177.584 0.007 0.000 1.188 642 A CA 2.914 54.955 52.037 0.006 0.000 0.631 642 A CB -0.628 18.376 19.000 0.005 0.000 0.822 642 A HN 1.466 nan 8.150 nan 0.000 0.447 643 V N -3.320 116.600 119.914 0.009 0.000 3.528 643 V HA 0.225 4.345 4.120 -0.000 0.000 0.294 643 V C -0.123 175.978 176.094 0.013 0.000 1.404 643 V CA -0.314 61.992 62.300 0.010 0.000 1.065 643 V CB -0.297 31.532 31.823 0.009 0.000 0.904 643 V HN 0.331 nan 8.190 nan 0.000 0.435 644 E N 2.305 122.513 120.200 0.014 0.000 2.324 644 E HA 0.338 4.688 4.350 -0.000 0.000 0.271 644 E C -0.019 176.592 176.600 0.019 0.000 1.028 644 E CA 0.188 56.599 56.400 0.018 0.000 0.890 644 E CB 1.421 31.132 29.700 0.018 0.000 1.004 644 E HN 0.475 nan 8.360 nan 0.000 0.431 645 S N 0.902 116.617 115.700 0.025 0.000 2.632 645 S HA 0.720 5.189 4.470 -0.000 0.000 0.271 645 S C 0.358 174.978 174.600 0.032 0.000 1.260 645 S CA 0.044 58.260 58.200 0.025 0.000 1.010 645 S CB 1.462 64.678 63.200 0.026 0.000 0.965 645 S HN 0.750 nan 8.310 nan 0.000 0.534 646 G N 0.890 109.707 108.800 0.028 0.000 2.335 646 G HA2 0.011 3.971 3.960 -0.000 0.000 0.592 646 G HA3 0.011 3.971 3.960 -0.000 0.000 0.592 646 G C -0.467 174.445 174.900 0.019 0.000 1.442 646 G CA -0.682 44.436 45.100 0.031 0.000 0.976 646 G HN 0.551 nan 8.290 nan 0.000 0.652 647 D N -0.636 119.774 120.400 0.017 0.000 2.194 647 D HA 0.049 4.689 4.640 -0.000 0.000 0.204 647 D C 1.111 177.415 176.300 0.006 0.000 0.964 647 D CA 1.283 55.289 54.000 0.009 0.000 0.846 647 D CB 0.630 41.434 40.800 0.007 0.000 0.962 647 D HN 0.380 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 0.191 4.361 4.170 -0.000 0.000 0.290 648 I C -0.885 175.235 176.117 0.006 0.000 1.056 648 I CA -0.765 60.536 61.300 0.003 0.000 1.057 648 I CB 3.123 41.122 38.000 -0.003 0.000 1.240 648 I HN -0.395 nan 8.210 nan 0.000 0.423 649 V N 6.816 126.734 119.914 0.007 0.000 2.448 649 V HA 0.450 4.570 4.120 -0.000 0.000 0.295 649 V C -0.167 175.931 176.094 0.007 0.000 1.025 649 V CA -0.566 61.739 62.300 0.009 0.000 0.859 649 V CB 1.896 33.725 31.823 0.011 0.000 0.988 649 V HN 0.452 nan 8.190 nan 0.000 0.431 650 L N 5.306 126.535 121.223 0.008 0.000 2.282 650 L HA 0.431 4.770 4.340 -0.000 0.000 0.288 650 L C 1.077 177.953 176.870 0.009 0.000 1.033 650 L CA -0.643 54.203 54.840 0.009 0.000 0.807 650 L CB 1.411 43.478 42.059 0.012 0.000 1.209 650 L HN 0.498 nan 8.230 nan 0.000 0.423 651 I N 1.371 121.945 120.570 0.008 0.000 2.179 651 I HA -0.110 4.060 4.170 -0.000 0.000 0.242 651 I C 1.544 177.665 176.117 0.007 0.000 1.088 651 I CA 1.330 62.635 61.300 0.007 0.000 1.357 651 I CB -0.719 37.285 38.000 0.006 0.000 1.051 651 I HN 0.671 nan 8.210 nan 0.000 0.409 652 R N 1.195 121.699 120.500 0.007 0.000 2.543 652 R HA 0.093 4.433 4.340 -0.000 0.000 0.268 652 R C 0.680 176.984 176.300 0.007 0.000 1.067 652 R CA -0.542 55.562 56.100 0.006 0.000 1.142 652 R CB 0.701 31.004 30.300 0.005 0.000 1.110 652 R HN 0.114 nan 8.270 nan 0.000 0.549 653 D N 0.223 120.625 120.400 0.004 0.000 2.347 653 D HA -0.079 4.561 4.640 -0.000 0.000 0.213 653 D C -0.059 176.241 176.300 0.000 0.000 0.985 653 D CA 0.886 54.887 54.000 0.002 0.000 0.879 653 D CB 0.038 40.836 40.800 -0.004 0.000 0.919 653 D HN 0.397 nan 8.370 nan 0.000 0.526 654 D N 0.935 121.335 120.400 0.001 0.000 2.382 654 D HA -0.015 4.625 4.640 -0.000 0.000 0.259 654 D C 1.384 177.689 176.300 0.008 0.000 1.224 654 D CA -0.058 53.941 54.000 -0.002 0.000 0.894 654 D CB 0.926 41.725 40.800 -0.001 0.000 1.127 654 D HN 0.061 nan 8.370 nan 0.000 0.487 655 L N 3.948 125.171 121.223 -0.000 0.000 2.465 655 L HA -0.033 4.306 4.340 -0.000 0.000 0.224 655 L C 2.365 179.261 176.870 0.044 0.000 1.145 655 L CA 0.392 55.249 54.840 0.029 0.000 0.834 655 L CB -0.100 41.935 42.059 -0.040 0.000 0.944 655 L HN 0.289 nan 8.230 nan 0.000 0.451 656 R N 0.002 120.513 120.500 0.018 0.000 2.189 656 R HA -0.130 4.209 4.340 -0.000 0.000 0.223 656 R C 1.398 177.715 176.300 0.028 0.000 1.092 656 R CA 1.009 57.122 56.100 0.022 0.000 0.989 656 R CB -0.255 30.049 30.300 0.008 0.000 0.876 656 R HN 0.336 nan 8.270 nan 0.000 0.457 657 D N 0.005 120.422 120.400 0.027 0.000 2.219 657 D HA -0.089 4.551 4.640 -0.000 0.000 0.205 657 D C 1.811 178.129 176.300 0.030 0.000 0.970 657 D CA 0.713 54.728 54.000 0.024 0.000 0.851 657 D CB -0.000 40.811 40.800 0.019 0.000 0.943 657 D HN -0.007 nan 8.370 nan 0.000 0.488 658 V N 0.488 120.434 119.914 0.052 0.000 2.295 658 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 658 V C 2.594 178.713 176.094 0.041 0.000 1.049 658 V CA 1.055 63.386 62.300 0.052 0.000 1.024 658 V CB -0.460 31.434 31.823 0.118 0.000 0.648 658 V HN 0.078 nan 8.190 nan 0.000 0.447 659 V N 0.506 120.455 119.914 0.058 0.000 2.287 659 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 659 V C 2.739 178.847 176.094 0.024 0.000 1.053 659 V CA 2.102 64.428 62.300 0.042 0.000 1.027 659 V CB -1.316 30.533 31.823 0.044 0.000 0.646 659 V HN 0.558 nan 8.190 nan 0.000 0.447 660 A N 0.035 122.868 122.820 0.021 0.000 1.908 660 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 660 A C 2.434 180.024 177.584 0.009 0.000 1.181 660 A CA 2.265 54.310 52.037 0.013 0.000 0.627 660 A CB -0.808 18.199 19.000 0.012 0.000 0.818 660 A HN 0.593 nan 8.150 nan 0.000 0.445 661 A N -0.051 122.774 122.820 0.009 0.000 1.877 661 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 661 A C 2.124 179.708 177.584 -0.000 0.000 1.186 661 A CA 1.568 53.607 52.037 0.003 0.000 0.620 661 A CB -0.613 18.387 19.000 -0.000 0.000 0.822 661 A HN 0.500 nan 8.150 nan 0.000 0.443 662 I N -0.782 119.788 120.570 -0.001 0.000 2.315 662 I HA -0.284 3.886 4.170 -0.000 0.000 0.248 662 I C 2.696 178.814 176.117 0.002 0.000 1.117 662 I CA 1.387 62.685 61.300 -0.003 0.000 1.404 662 I CB -0.398 37.599 38.000 -0.006 0.000 1.071 662 I HN 0.417 nan 8.210 nan 0.000 0.419 663 Q N 0.498 120.301 119.800 0.005 0.000 2.291 663 Q HA -0.141 4.199 4.340 -0.000 0.000 0.206 663 Q C 2.348 178.351 176.000 0.004 0.000 0.976 663 Q CA 1.025 56.831 55.803 0.006 0.000 0.875 663 Q CB -0.041 28.702 28.738 0.008 0.000 0.927 663 Q HN 0.547 nan 8.270 nan 0.000 0.450 664 L N 0.214 121.439 121.223 0.003 0.000 2.129 664 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 664 L C 2.296 179.167 176.870 0.002 0.000 1.087 664 L CA 1.532 56.374 54.840 0.002 0.000 0.757 664 L CB -0.421 41.639 42.059 0.002 0.000 0.896 664 L HN 0.299 nan 8.230 nan 0.000 0.434 665 S N -1.759 113.942 115.700 0.001 0.000 2.556 665 S HA 0.155 4.625 4.470 -0.000 0.000 0.216 665 S C 0.799 175.400 174.600 0.001 0.000 0.970 665 S CA -0.503 57.698 58.200 0.000 0.000 0.912 665 S CB 0.246 63.445 63.200 -0.001 0.000 0.790 665 S HN 0.284 nan 8.310 nan 0.000 0.504 666 R N 0.454 120.956 120.500 0.002 0.000 2.854 666 R HA 0.621 4.961 4.340 -0.000 0.000 0.271 666 R C -0.711 175.590 176.300 0.003 0.000 0.996 666 R CA -0.807 55.295 56.100 0.003 0.000 0.961 666 R CB 1.535 31.837 30.300 0.003 0.000 1.182 666 R HN 0.115 nan 8.270 nan 0.000 0.479 667 K N 0.000 120.402 120.400 0.003 0.000 2.780 667 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 667 K CA 0.000 56.289 56.287 0.003 0.000 0.838 667 K CB 0.000 32.502 32.500 0.003 0.000 1.064 667 K HN 0.000 nan 8.250 nan 0.000 0.543