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 2b8e_1_C DATA FIRST_RESID 410 DATA SEQUENCE DALEVAEKVT AVIFDKTGTL TKGKPEVTDL VPLNGDEREL LRLAAIAERR DATA SEQUENCE SEHPIAEAIV KKALEHGIEL GEPEKVEVIA GEGVVADGIL VGNKRLXEDF DATA SEQUENCE GVAVSNEVEL ALEKLEREAK TAVIVARNGR VEGIIAVSDT LKESAKPAVQ DATA SEQUENCE ELKRXGIKVG XITGDNWRSA EAISRELNLD LVIAEVLPHQ KSEEVKKLQA DATA SEQUENCE KEVVAFVGDG INDAPALAQA DLGIAVGSGX XXXXXSGDIV LIRDDLRDVV DATA SEQUENCE AAIQLSRKT 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 410 D HA 0.000 nan 4.640 nan 0.000 0.175 410 D C 0.000 176.301 176.300 0.001 0.000 2.045 410 D CA 0.000 54.001 54.000 0.001 0.000 0.868 410 D CB 0.000 40.800 40.800 0.001 0.000 0.688 411 A N 3.206 126.027 122.820 0.002 0.000 1.883 411 A HA -0.124 4.196 4.320 0.000 0.000 0.217 411 A C 1.954 179.539 177.584 0.001 0.000 1.186 411 A CA 1.249 53.287 52.037 0.002 0.000 0.624 411 A CB -0.588 18.414 19.000 0.004 0.000 0.822 411 A HN 0.659 nan 8.150 nan 0.000 0.444 412 L N -1.044 120.179 121.223 0.001 0.000 2.291 412 L HA -0.131 4.210 4.340 0.000 0.000 0.214 412 L C 2.534 179.403 176.870 -0.001 0.000 1.120 412 L CA 1.393 56.233 54.840 0.000 0.000 0.799 412 L CB -0.400 41.659 42.059 0.001 0.000 0.925 412 L HN 0.603 nan 8.230 nan 0.000 0.446 413 E N 0.295 120.495 120.200 -0.000 0.000 2.046 413 E HA -0.163 4.187 4.350 0.000 0.000 0.190 413 E C 2.200 178.799 176.600 -0.001 0.000 0.982 413 E CA 1.170 57.570 56.400 -0.001 0.000 0.800 413 E CB 0.202 29.902 29.700 -0.000 0.000 0.756 413 E HN 0.243 nan 8.360 nan 0.000 0.449 414 V N 1.350 121.263 119.914 -0.002 0.000 2.407 414 V HA -0.237 3.884 4.120 0.000 0.000 0.248 414 V C 2.450 178.541 176.094 -0.005 0.000 1.055 414 V CA 1.579 63.877 62.300 -0.002 0.000 1.049 414 V CB -0.810 31.012 31.823 -0.001 0.000 0.662 414 V HN 0.414 nan 8.190 nan 0.000 0.455 415 A N 1.402 124.219 122.820 -0.005 0.000 1.948 415 A HA -0.273 4.047 4.320 0.000 0.000 0.220 415 A C 2.143 179.721 177.584 -0.009 0.000 1.177 415 A CA 2.199 54.231 52.037 -0.009 0.000 0.636 415 A CB -0.459 18.536 19.000 -0.007 0.000 0.815 415 A HN 0.765 nan 8.150 nan 0.000 0.449 416 E N 0.091 120.288 120.200 -0.005 0.000 2.435 416 E HA -0.035 4.315 4.350 0.000 0.000 0.195 416 E C 1.297 177.894 176.600 -0.004 0.000 1.029 416 E CA 1.308 57.705 56.400 -0.004 0.000 0.865 416 E CB -0.219 29.480 29.700 -0.002 0.000 0.833 416 E HN 0.571 nan 8.360 nan 0.000 0.510 417 K N 0.330 120.727 120.400 -0.005 0.000 2.374 417 K HA 0.216 4.536 4.320 0.000 0.000 0.196 417 K C -0.397 176.200 176.600 -0.006 0.000 1.023 417 K CA -0.137 56.148 56.287 -0.004 0.000 1.103 417 K CB 0.994 33.493 32.500 -0.002 0.000 0.848 417 K HN -0.039 nan 8.250 nan 0.000 0.528 418 V N 2.080 121.988 119.914 -0.010 0.000 2.655 418 V HA -0.053 4.067 4.120 0.000 0.000 0.300 418 V C 1.396 177.481 176.094 -0.014 0.000 1.044 418 V CA 0.831 63.122 62.300 -0.015 0.000 1.095 418 V CB 1.231 33.038 31.823 -0.026 0.000 0.952 418 V HN 0.460 nan 8.190 nan 0.000 0.485 419 T N 0.470 115.016 114.554 -0.013 0.000 2.958 419 T HA 0.529 4.879 4.350 0.000 0.000 0.256 419 T C 0.283 174.975 174.700 -0.013 0.000 0.983 419 T CA 0.474 62.569 62.100 -0.009 0.000 0.924 419 T CB 0.546 69.412 68.868 -0.002 0.000 1.136 419 T HN 0.944 nan 8.240 nan 0.000 0.506 420 A N 0.942 123.748 122.820 -0.023 0.000 2.398 420 A HA 0.732 5.052 4.320 0.000 0.000 0.301 420 A C -1.185 176.354 177.584 -0.076 0.000 1.041 420 A CA -0.636 51.382 52.037 -0.033 0.000 0.711 420 A CB 1.993 20.985 19.000 -0.013 0.000 1.240 420 A HN 0.242 nan 8.150 nan 0.000 0.420 421 V N 4.211 124.051 119.914 -0.124 0.000 2.409 421 V HA 0.411 4.531 4.120 0.000 0.000 0.291 421 V C -0.660 175.228 176.094 -0.344 0.000 1.020 421 V CA -0.475 61.661 62.300 -0.274 0.000 0.848 421 V CB 1.310 32.912 31.823 -0.368 0.000 0.990 421 V HN 0.714 nan 8.190 nan 0.000 0.430 422 I N 5.233 125.577 120.570 -0.376 0.000 2.378 422 I HA 0.482 4.652 4.170 0.000 0.000 0.291 422 I C -0.448 175.291 176.117 -0.630 0.000 0.992 422 I CA -0.523 60.580 61.300 -0.329 0.000 1.154 422 I CB 1.349 39.283 38.000 -0.110 0.000 1.315 422 I HN 0.377 nan 8.210 nan 0.000 0.448 423 F N 3.519 123.276 119.950 -0.323 0.000 2.421 423 F HA 0.284 4.811 4.527 0.000 0.000 0.337 423 F C 0.822 176.394 175.800 -0.380 0.000 1.105 423 F CA -0.628 57.146 58.000 -0.376 0.000 1.049 423 F CB 0.917 39.791 39.000 -0.209 0.000 1.139 423 F HN 0.351 nan 8.300 nan 0.000 0.479 424 D N 3.145 123.391 120.400 -0.256 0.000 2.312 424 D HA 0.065 4.705 4.640 0.000 0.000 0.252 424 D C 0.908 177.201 176.300 -0.012 0.000 1.150 424 D CA 0.042 53.990 54.000 -0.087 0.000 0.870 424 D CB 1.135 41.958 40.800 0.038 0.000 1.153 424 D HN 0.611 nan 8.370 nan 0.000 0.457 425 K N 2.083 122.476 120.400 -0.011 0.000 1.969 425 K HA -0.091 4.229 4.320 0.000 0.000 0.216 425 K C 0.245 176.829 176.600 -0.027 0.000 1.048 425 K CA 0.888 57.156 56.287 -0.031 0.000 0.948 425 K CB -0.299 32.175 32.500 -0.044 0.000 0.726 425 K HN 0.378 nan 8.250 nan 0.000 0.442 426 T N 0.561 115.106 114.554 -0.015 0.000 2.792 426 T HA 0.191 4.541 4.350 0.000 0.000 0.286 426 T C 0.709 175.406 174.700 -0.004 0.000 0.970 426 T CA 0.684 62.777 62.100 -0.012 0.000 1.187 426 T CB 0.413 69.279 68.868 -0.005 0.000 0.915 426 T HN 0.699 nan 8.240 nan 0.000 0.529 427 G N 3.549 112.341 108.800 -0.013 0.000 2.527 427 G HA2 -0.358 3.602 3.960 0.000 0.000 0.218 427 G HA3 -0.358 3.602 3.960 0.000 0.000 0.218 427 G C 1.298 176.191 174.900 -0.012 0.000 1.177 427 G CA 0.999 46.095 45.100 -0.008 0.000 0.695 427 G HN 0.937 nan 8.290 nan 0.000 0.517 428 T N -0.723 113.825 114.554 -0.011 0.000 3.010 428 T HA 0.430 4.780 4.350 0.000 0.000 0.252 428 T C 2.371 177.024 174.700 -0.078 0.000 1.047 428 T CA 1.407 63.498 62.100 -0.015 0.000 1.140 428 T CB 0.015 68.903 68.868 0.034 0.000 0.885 428 T HN 0.410 nan 8.240 nan 0.000 0.464 429 L N 1.811 122.971 121.223 -0.106 0.000 2.529 429 L HA 0.307 4.647 4.340 0.000 0.000 0.223 429 L C 1.082 177.876 176.870 -0.127 0.000 1.113 429 L CA 0.372 55.101 54.840 -0.184 0.000 0.861 429 L CB 0.233 42.170 42.059 -0.204 0.000 1.012 429 L HN 0.500 nan 8.230 nan 0.000 0.461 430 T N -5.232 109.273 114.554 -0.082 0.000 2.924 430 T HA 0.267 4.617 4.350 0.000 0.000 0.291 430 T C 0.697 175.368 174.700 -0.047 0.000 1.045 430 T CA -0.839 61.223 62.100 -0.062 0.000 1.015 430 T CB 2.046 70.884 68.868 -0.049 0.000 1.103 430 T HN -0.113 nan 8.240 nan 0.000 0.496 431 K N 0.513 120.889 120.400 -0.041 0.000 2.211 431 K HA 0.071 4.391 4.320 0.000 0.000 0.204 431 K C 1.651 178.237 176.600 -0.024 0.000 1.047 431 K CA 1.384 57.653 56.287 -0.031 0.000 0.935 431 K CB -0.515 31.969 32.500 -0.027 0.000 0.728 431 K HN 1.063 nan 8.250 nan 0.000 0.452 432 G N 1.709 110.495 108.800 -0.024 0.000 2.201 432 G HA2 -0.264 3.696 3.960 0.000 0.000 0.212 432 G HA3 -0.264 3.696 3.960 0.000 0.000 0.212 432 G C -0.174 174.717 174.900 -0.016 0.000 0.994 432 G CA 0.192 45.281 45.100 -0.018 0.000 0.644 432 G HN 0.390 nan 8.290 nan 0.000 0.508 433 K N 1.417 121.807 120.400 -0.016 0.000 2.296 433 K HA 0.568 4.888 4.320 0.000 0.000 0.257 433 K C -2.520 174.072 176.600 -0.014 0.000 1.088 433 K CA -1.807 54.472 56.287 -0.014 0.000 0.980 433 K CB 1.922 34.415 32.500 -0.012 0.000 1.430 433 K HN 0.190 nan 8.250 nan 0.000 0.441 434 P HA 0.063 nan 4.420 nan 0.000 0.271 434 P C -0.870 176.422 177.300 -0.013 0.000 1.216 434 P CA 0.028 63.121 63.100 -0.012 0.000 0.776 434 P CB 0.974 32.669 31.700 -0.008 0.000 0.881 435 E N 0.455 120.647 120.200 -0.013 0.000 2.356 435 E HA 0.302 4.652 4.350 0.000 0.000 0.275 435 E C -0.945 175.645 176.600 -0.016 0.000 0.904 435 E CA -1.188 55.203 56.400 -0.015 0.000 0.757 435 E CB 2.395 32.088 29.700 -0.011 0.000 1.232 435 E HN 0.091 nan 8.360 nan 0.000 0.442 436 V N 2.650 122.550 119.914 -0.023 0.000 2.421 436 V HA -0.000 4.120 4.120 0.000 0.000 0.271 436 V C 1.211 177.298 176.094 -0.012 0.000 1.031 436 V CA 0.919 63.204 62.300 -0.025 0.000 1.032 436 V CB 0.359 32.154 31.823 -0.047 0.000 1.009 436 V HN 0.930 nan 8.190 nan 0.000 0.477 437 T N 0.106 114.656 114.554 -0.006 0.000 2.990 437 T HA 0.216 4.566 4.350 0.000 0.000 0.249 437 T C 0.104 174.807 174.700 0.006 0.000 1.039 437 T CA -0.066 62.034 62.100 0.001 0.000 1.036 437 T CB 0.263 69.130 68.868 -0.001 0.000 0.994 437 T HN 0.589 nan 8.240 nan 0.000 0.489 438 D N 0.334 120.735 120.400 0.003 0.000 2.964 438 D HA 0.546 5.187 4.640 0.000 0.000 0.234 438 D C -1.503 174.800 176.300 0.005 0.000 1.223 438 D CA -0.381 53.623 54.000 0.006 0.000 0.889 438 D CB 2.103 42.906 40.800 0.005 0.000 1.609 438 D HN 0.132 nan 8.370 nan 0.000 0.523 439 L N 2.257 123.486 121.223 0.010 0.000 2.366 439 L HA 0.442 4.783 4.340 0.000 0.000 0.266 439 L C -0.677 176.200 176.870 0.010 0.000 1.010 439 L CA -0.901 53.945 54.840 0.009 0.000 0.879 439 L CB 1.642 43.712 42.059 0.018 0.000 1.228 439 L HN 0.231 nan 8.230 nan 0.000 0.439 440 V N 6.225 126.143 119.914 0.006 0.000 2.220 440 V HA 0.430 4.550 4.120 0.000 0.000 0.265 440 V C -2.064 174.033 176.094 0.005 0.000 1.078 440 V CA -1.803 60.501 62.300 0.006 0.000 0.872 440 V CB 1.169 32.995 31.823 0.006 0.000 1.121 440 V HN 0.414 nan 8.190 nan 0.000 0.460 441 P HA 0.191 nan 4.420 nan 0.000 0.276 441 P C 0.838 178.141 177.300 0.004 0.000 1.230 441 P CA -0.139 62.964 63.100 0.004 0.000 0.776 441 P CB 1.983 33.687 31.700 0.006 0.000 0.888 442 L N 2.434 123.659 121.223 0.003 0.000 2.095 442 L HA -0.087 4.253 4.340 0.000 0.000 0.204 442 L C 2.527 179.400 176.870 0.004 0.000 1.080 442 L CA 1.193 56.035 54.840 0.004 0.000 0.759 442 L CB -0.752 41.309 42.059 0.003 0.000 0.914 442 L HN 0.493 nan 8.230 nan 0.000 0.439 443 N N 0.416 119.118 118.700 0.003 0.000 2.223 443 N HA -0.159 4.581 4.740 0.000 0.000 0.185 443 N C 1.391 176.904 175.510 0.004 0.000 1.016 443 N CA 1.984 55.036 53.050 0.004 0.000 0.863 443 N CB 0.425 38.914 38.487 0.003 0.000 0.983 443 N HN 0.403 nan 8.380 nan 0.000 0.429 444 G N -0.180 108.623 108.800 0.005 0.000 2.617 444 G HA2 -0.200 3.760 3.960 0.000 0.000 0.197 444 G HA3 -0.200 3.760 3.960 0.000 0.000 0.197 444 G C -0.538 174.366 174.900 0.007 0.000 1.017 444 G CA 0.178 45.282 45.100 0.006 0.000 0.713 444 G HN 0.560 nan 8.290 nan 0.000 0.481 445 D N 1.308 121.713 120.400 0.007 0.000 2.347 445 D HA 0.504 5.144 4.640 0.000 0.000 0.235 445 D C 1.349 177.657 176.300 0.014 0.000 1.149 445 D CA -0.164 53.842 54.000 0.010 0.000 0.850 445 D CB 0.908 41.713 40.800 0.009 0.000 1.061 445 D HN 0.472 nan 8.370 nan 0.000 0.487 446 E N 2.905 123.117 120.200 0.019 0.000 2.007 446 E HA -0.184 4.166 4.350 0.000 0.000 0.194 446 E C 1.758 178.378 176.600 0.033 0.000 0.999 446 E CA 0.557 56.973 56.400 0.027 0.000 0.811 446 E CB 0.139 29.862 29.700 0.039 0.000 0.762 446 E HN 0.431 nan 8.360 nan 0.000 0.450 447 R N 0.963 121.491 120.500 0.046 0.000 2.113 447 R HA -0.277 4.063 4.340 0.000 0.000 0.244 447 R C 2.319 178.636 176.300 0.029 0.000 1.142 447 R CA 2.056 58.189 56.100 0.055 0.000 0.953 447 R CB -0.143 30.190 30.300 0.054 0.000 0.860 447 R HN 0.032 nan 8.270 nan 0.000 0.438 448 E N 0.504 120.716 120.200 0.019 0.000 2.077 448 E HA -0.204 4.146 4.350 0.000 0.000 0.193 448 E C 1.845 178.447 176.600 0.004 0.000 0.989 448 E CA 1.346 57.752 56.400 0.010 0.000 0.800 448 E CB -0.366 29.339 29.700 0.008 0.000 0.746 448 E HN 0.339 nan 8.360 nan 0.000 0.452 449 L N -0.068 121.158 121.223 0.004 0.000 2.046 449 L HA -0.073 4.267 4.340 0.000 0.000 0.208 449 L C 2.211 179.076 176.870 -0.009 0.000 1.077 449 L CA 1.665 56.503 54.840 -0.003 0.000 0.747 449 L CB -0.813 41.246 42.059 -0.001 0.000 0.896 449 L HN 0.358 nan 8.230 nan 0.000 0.432 450 L N -0.127 121.092 121.223 -0.006 0.000 2.046 450 L HA -0.188 4.152 4.340 0.000 0.000 0.208 450 L C 2.756 179.613 176.870 -0.022 0.000 1.077 450 L CA 1.959 56.786 54.840 -0.021 0.000 0.747 450 L CB -0.800 41.243 42.059 -0.027 0.000 0.896 450 L HN 0.369 nan 8.230 nan 0.000 0.432 451 R N -0.830 119.665 120.500 -0.010 0.000 2.073 451 R HA -0.161 4.179 4.340 0.000 0.000 0.234 451 R C 2.354 178.646 176.300 -0.013 0.000 1.134 451 R CA 1.918 58.013 56.100 -0.009 0.000 0.952 451 R CB -0.381 29.919 30.300 0.000 0.000 0.850 451 R HN 0.427 nan 8.270 nan 0.000 0.433 452 L N 0.002 121.217 121.223 -0.013 0.000 2.012 452 L HA -0.197 4.143 4.340 0.000 0.000 0.210 452 L C 2.691 179.546 176.870 -0.024 0.000 1.073 452 L CA 1.548 56.378 54.840 -0.018 0.000 0.748 452 L CB -0.545 41.504 42.059 -0.017 0.000 0.891 452 L HN 0.350 nan 8.230 nan 0.000 0.431 453 A N -0.345 122.459 122.820 -0.026 0.000 1.898 453 A HA -0.134 4.186 4.320 0.000 0.000 0.216 453 A C 2.495 180.061 177.584 -0.031 0.000 1.181 453 A CA 1.634 53.652 52.037 -0.032 0.000 0.620 453 A CB -0.703 18.278 19.000 -0.031 0.000 0.819 453 A HN 0.417 nan 8.150 nan 0.000 0.442 454 A N 0.098 122.901 122.820 -0.029 0.000 1.902 454 A HA -0.075 4.245 4.320 0.000 0.000 0.217 454 A C 2.118 179.689 177.584 -0.022 0.000 1.181 454 A CA 1.481 53.502 52.037 -0.027 0.000 0.623 454 A CB -0.627 18.355 19.000 -0.030 0.000 0.818 454 A HN 0.496 nan 8.150 nan 0.000 0.443 455 I N -0.173 120.385 120.570 -0.020 0.000 2.163 455 I HA -0.316 3.855 4.170 0.000 0.000 0.243 455 I C 2.954 179.059 176.117 -0.020 0.000 1.085 455 I CA 1.273 62.563 61.300 -0.017 0.000 1.347 455 I CB -0.442 37.549 38.000 -0.015 0.000 1.044 455 I HN 0.366 nan 8.210 nan 0.000 0.408 456 A N 0.031 122.834 122.820 -0.027 0.000 1.972 456 A HA -0.153 4.167 4.320 0.000 0.000 0.219 456 A C 2.050 179.614 177.584 -0.034 0.000 1.169 456 A CA 1.384 53.399 52.037 -0.036 0.000 0.635 456 A CB -0.304 18.666 19.000 -0.049 0.000 0.810 456 A HN 0.388 nan 8.150 nan 0.000 0.446 457 E N -0.736 119.448 120.200 -0.028 0.000 2.479 457 E HA 0.026 4.376 4.350 0.000 0.000 0.193 457 E C 1.634 178.228 176.600 -0.009 0.000 1.049 457 E CA -0.278 56.109 56.400 -0.021 0.000 0.870 457 E CB -0.163 29.525 29.700 -0.020 0.000 0.944 457 E HN 0.375 nan 8.360 nan 0.000 0.492 458 R N 0.999 121.492 120.500 -0.010 0.000 2.134 458 R HA -0.185 4.155 4.340 0.000 0.000 0.248 458 R C 2.077 178.379 176.300 0.003 0.000 1.143 458 R CA 2.153 58.250 56.100 -0.005 0.000 0.957 458 R CB -0.344 29.952 30.300 -0.006 0.000 0.867 458 R HN 0.163 nan 8.270 nan 0.000 0.441 459 R N 0.114 120.617 120.500 0.005 0.000 2.393 459 R HA 0.201 4.541 4.340 0.000 0.000 0.244 459 R C 0.493 176.810 176.300 0.029 0.000 0.920 459 R CA 0.197 56.305 56.100 0.014 0.000 1.076 459 R CB -0.087 30.219 30.300 0.010 0.000 1.119 459 R HN 0.055 nan 8.270 nan 0.000 0.524 460 S N 0.814 116.535 115.700 0.035 0.000 2.452 460 S HA 0.206 4.676 4.470 0.000 0.000 0.284 460 S C 0.256 174.928 174.600 0.119 0.000 1.171 460 S CA -0.443 57.805 58.200 0.080 0.000 1.064 460 S CB 1.574 64.799 63.200 0.042 0.000 0.967 460 S HN 0.568 nan 8.310 nan 0.000 0.484 461 E N 1.753 122.051 120.200 0.162 0.000 2.511 461 E HA -0.002 4.348 4.350 0.000 0.000 0.196 461 E C -0.394 176.225 176.600 0.031 0.000 1.066 461 E CA 0.389 56.833 56.400 0.072 0.000 0.871 461 E CB 0.000 29.707 29.700 0.012 0.000 0.863 461 E HN 0.614 nan 8.360 nan 0.000 0.520 462 H N -0.066 119.002 119.070 -0.003 0.000 2.629 462 H HA 0.069 4.625 4.556 0.000 0.000 0.357 462 H C -1.345 173.979 175.328 -0.008 0.000 1.121 462 H CA -1.616 54.430 56.048 -0.003 0.000 1.406 462 H CB 0.442 30.203 29.762 -0.002 0.000 1.456 462 H HN -0.024 nan 8.280 nan 0.000 0.579 463 P HA -0.245 nan 4.420 nan 0.000 0.211 463 P C 1.590 178.911 177.300 0.036 0.000 1.181 463 P CA 1.967 65.089 63.100 0.036 0.000 0.929 463 P CB 0.155 31.867 31.700 0.019 0.000 0.789 464 I N -1.799 118.796 120.570 0.042 0.000 2.185 464 I HA -0.273 3.897 4.170 0.000 0.000 0.246 464 I C 2.436 178.561 176.117 0.014 0.000 1.088 464 I CA 2.310 63.622 61.300 0.020 0.000 1.347 464 I CB -1.595 36.413 38.000 0.015 0.000 1.041 464 I HN -0.117 nan 8.210 nan 0.000 0.415 465 A N 1.282 124.120 122.820 0.030 0.000 1.877 465 A HA -0.207 4.113 4.320 0.000 0.000 0.216 465 A C 2.249 179.839 177.584 0.010 0.000 1.186 465 A CA 2.041 54.088 52.037 0.016 0.000 0.620 465 A CB -0.808 18.209 19.000 0.030 0.000 0.822 465 A HN 0.637 nan 8.150 nan 0.000 0.443 466 E N -0.286 119.927 120.200 0.021 0.000 2.150 466 E HA -0.056 4.294 4.350 0.000 0.000 0.193 466 E C 2.257 178.854 176.600 -0.007 0.000 0.985 466 E CA 0.771 57.175 56.400 0.007 0.000 0.814 466 E CB -0.279 29.427 29.700 0.010 0.000 0.752 466 E HN 0.620 nan 8.360 nan 0.000 0.466 467 A N 1.178 123.995 122.820 -0.006 0.000 1.908 467 A HA -0.188 4.132 4.320 0.000 0.000 0.218 467 A C 2.150 179.716 177.584 -0.030 0.000 1.181 467 A CA 1.126 53.154 52.037 -0.016 0.000 0.627 467 A CB -0.503 18.490 19.000 -0.012 0.000 0.818 467 A HN 0.139 nan 8.150 nan 0.000 0.445 468 I N -0.697 119.856 120.570 -0.028 0.000 2.193 468 I HA -0.179 3.991 4.170 0.000 0.000 0.240 468 I C 2.355 178.442 176.117 -0.050 0.000 1.084 468 I CA 1.011 62.285 61.300 -0.042 0.000 1.365 468 I CB -0.365 37.615 38.000 -0.033 0.000 1.064 468 I HN 0.142 nan 8.210 nan 0.000 0.410 469 V N 1.539 121.433 119.914 -0.034 0.000 2.332 469 V HA -0.361 3.760 4.120 0.000 0.000 0.248 469 V C 3.040 179.109 176.094 -0.041 0.000 1.055 469 V CA 2.623 64.904 62.300 -0.032 0.000 1.038 469 V CB -1.352 30.461 31.823 -0.017 0.000 0.651 469 V HN 0.555 nan 8.190 nan 0.000 0.450 470 K N 0.198 120.576 120.400 -0.038 0.000 2.063 470 K HA -0.276 4.045 4.320 0.000 0.000 0.208 470 K C 2.082 178.641 176.600 -0.069 0.000 1.048 470 K CA 2.179 58.442 56.287 -0.039 0.000 0.928 470 K CB -0.644 31.839 32.500 -0.029 0.000 0.713 470 K HN 0.439 nan 8.250 nan 0.000 0.442 471 K N 0.201 120.539 120.400 -0.104 0.000 2.002 471 K HA 0.071 4.391 4.320 0.000 0.000 0.209 471 K C 2.378 178.811 176.600 -0.279 0.000 1.048 471 K CA 1.640 57.804 56.287 -0.205 0.000 0.930 471 K CB -0.779 31.594 32.500 -0.210 0.000 0.714 471 K HN 0.384 nan 8.250 nan 0.000 0.438 472 A N 0.674 123.387 122.820 -0.179 0.000 1.892 472 A HA -0.165 4.155 4.320 0.000 0.000 0.218 472 A C 2.005 179.553 177.584 -0.059 0.000 1.188 472 A CA 1.589 53.552 52.037 -0.123 0.000 0.631 472 A CB -0.709 18.252 19.000 -0.066 0.000 0.822 472 A HN 0.284 nan 8.150 nan 0.000 0.447 473 L N -0.120 121.077 121.223 -0.043 0.000 2.131 473 L HA -0.156 4.184 4.340 0.000 0.000 0.210 473 L C 2.371 179.249 176.870 0.015 0.000 1.092 473 L CA 1.855 56.690 54.840 -0.009 0.000 0.759 473 L CB -1.578 40.475 42.059 -0.009 0.000 0.903 473 L HN 0.557 nan 8.230 nan 0.000 0.435 474 E N -0.726 119.477 120.200 0.005 0.000 2.031 474 E HA -0.193 4.157 4.350 0.000 0.000 0.193 474 E C 1.374 178.084 176.600 0.184 0.000 0.994 474 E CA 0.903 57.347 56.400 0.074 0.000 0.800 474 E CB -0.175 29.571 29.700 0.076 0.000 0.752 474 E HN 0.651 nan 8.360 nan 0.000 0.447 475 H N 0.003 119.071 119.070 -0.002 0.000 2.611 475 H HA 0.117 4.673 4.556 0.000 0.000 0.283 475 H C 0.568 175.895 175.328 -0.002 0.000 1.075 475 H CA -0.338 55.709 56.048 -0.002 0.000 1.184 475 H CB -0.308 29.453 29.762 -0.002 0.000 1.294 475 H HN 0.246 nan 8.280 nan 0.000 0.619 476 G N 2.003 110.870 108.800 0.111 0.000 2.395 476 G HA2 -0.298 3.662 3.960 0.000 0.000 0.292 476 G HA3 -0.298 3.662 3.960 0.000 0.000 0.292 476 G C 0.019 174.950 174.900 0.052 0.000 0.953 476 G CA 0.116 45.251 45.100 0.059 0.000 1.207 476 G HN 0.463 nan 8.290 nan 0.000 0.503 477 I N 0.339 120.938 120.570 0.048 0.000 2.342 477 I HA 0.486 4.656 4.170 0.000 0.000 0.291 477 I C 0.999 177.127 176.117 0.017 0.000 1.010 477 I CA -0.134 61.187 61.300 0.034 0.000 1.308 477 I CB 1.193 39.210 38.000 0.028 0.000 1.400 477 I HN 0.406 nan 8.210 nan 0.000 0.488 478 E N 8.337 128.546 120.200 0.015 0.000 1.985 478 E HA 0.307 4.657 4.350 0.000 0.000 0.268 478 E C -0.569 176.033 176.600 0.005 0.000 1.219 478 E CA -0.084 56.321 56.400 0.009 0.000 0.942 478 E CB -0.226 29.479 29.700 0.008 0.000 1.045 478 E HN 0.512 nan 8.360 nan 0.000 0.413 479 L N 2.628 123.852 121.223 0.002 0.000 2.276 479 L HA 0.597 4.937 4.340 0.000 0.000 0.286 479 L C 1.120 177.989 176.870 -0.002 0.000 1.061 479 L CA -0.917 53.922 54.840 -0.002 0.000 0.807 479 L CB 1.822 43.878 42.059 -0.006 0.000 1.177 479 L HN 0.653 nan 8.230 nan 0.000 0.429 480 G N 1.330 110.129 108.800 -0.003 0.000 2.477 480 G HA2 0.547 4.507 3.960 0.000 0.000 0.304 480 G HA3 0.547 4.507 3.960 0.000 0.000 0.304 480 G C -0.451 174.446 174.900 -0.004 0.000 1.175 480 G CA -0.205 44.894 45.100 -0.002 0.000 0.907 480 G HN 0.664 nan 8.290 nan 0.000 0.509 481 E N 1.008 121.207 120.200 -0.002 0.000 2.174 481 E HA 0.607 4.957 4.350 0.000 0.000 0.282 481 E C -2.227 174.371 176.600 -0.003 0.000 0.992 481 E CA -1.646 54.752 56.400 -0.003 0.000 0.803 481 E CB 0.425 30.125 29.700 -0.001 0.000 1.090 481 E HN 0.507 nan 8.360 nan 0.000 0.396 482 P HA 0.194 nan 4.420 nan 0.000 0.280 482 P C 0.464 177.762 177.300 -0.003 0.000 1.278 482 P CA -0.212 62.884 63.100 -0.006 0.000 0.787 482 P CB 0.830 32.523 31.700 -0.011 0.000 1.163 483 E N -0.770 119.429 120.200 -0.002 0.000 2.419 483 E HA 0.079 4.429 4.350 0.000 0.000 0.197 483 E C -0.268 176.334 176.600 0.003 0.000 0.920 483 E CA 0.106 56.507 56.400 0.001 0.000 1.085 483 E CB 0.325 30.027 29.700 0.003 0.000 1.084 483 E HN 0.247 nan 8.360 nan 0.000 0.490 484 K N 1.500 121.901 120.400 0.003 0.000 2.253 484 K HA 0.396 4.716 4.320 0.000 0.000 0.277 484 K C -1.316 175.284 176.600 -0.000 0.000 1.053 484 K CA -0.386 55.905 56.287 0.006 0.000 0.892 484 K CB 2.413 34.920 32.500 0.012 0.000 1.102 484 K HN -0.082 nan 8.250 nan 0.000 0.469 485 V N 2.812 122.727 119.914 0.001 0.000 2.525 485 V HA 0.226 4.346 4.120 0.000 0.000 0.299 485 V C -0.635 175.458 176.094 -0.001 0.000 1.034 485 V CA -0.779 61.516 62.300 -0.008 0.000 0.863 485 V CB 1.561 33.378 31.823 -0.010 0.000 0.999 485 V HN 0.767 nan 8.190 nan 0.000 0.423 486 E N 4.063 124.259 120.200 -0.006 0.000 2.145 486 E HA 0.565 4.915 4.350 0.000 0.000 0.262 486 E C -1.442 175.152 176.600 -0.010 0.000 0.883 486 E CA -0.444 55.963 56.400 0.012 0.000 0.748 486 E CB 1.842 31.575 29.700 0.054 0.000 1.140 486 E HN 0.506 nan 8.360 nan 0.000 0.417 487 V N 6.466 126.373 119.914 -0.012 0.000 2.439 487 V HA 0.351 4.471 4.120 0.000 0.000 0.282 487 V C 0.178 176.261 176.094 -0.018 0.000 1.039 487 V CA -0.428 61.848 62.300 -0.040 0.000 0.913 487 V CB 1.166 32.951 31.823 -0.063 0.000 0.983 487 V HN 0.651 nan 8.190 nan 0.000 0.460 488 I N 4.330 124.887 120.570 -0.021 0.000 2.437 488 I HA 0.490 4.660 4.170 0.000 0.000 0.279 488 I C 0.677 176.790 176.117 -0.007 0.000 1.028 488 I CA -0.581 60.727 61.300 0.012 0.000 1.142 488 I CB 1.493 39.530 38.000 0.062 0.000 1.266 488 I HN 0.686 nan 8.210 nan 0.000 0.461 489 A N 4.328 127.147 122.820 -0.003 0.000 2.565 489 A HA 0.394 4.714 4.320 0.000 0.000 0.237 489 A C 1.379 178.979 177.584 0.026 0.000 1.053 489 A CA 0.945 52.984 52.037 0.004 0.000 0.755 489 A CB -0.246 18.782 19.000 0.047 0.000 0.980 489 A HN 1.315 nan 8.150 nan 0.000 0.506 490 G N 1.429 110.241 108.800 0.019 0.000 2.143 490 G HA2 -0.222 3.738 3.960 0.000 0.000 0.248 490 G HA3 -0.222 3.738 3.960 0.000 0.000 0.248 490 G C 0.262 175.181 174.900 0.032 0.000 0.991 490 G CA 0.920 46.040 45.100 0.033 0.000 0.689 490 G HN 0.877 nan 8.290 nan 0.000 0.522 491 E N -2.430 117.780 120.200 0.016 0.000 3.777 491 E HA 0.446 4.797 4.350 0.000 0.000 0.247 491 E C 1.228 177.821 176.600 -0.011 0.000 1.256 491 E CA 0.349 56.761 56.400 0.021 0.000 1.786 491 E CB 0.705 30.435 29.700 0.051 0.000 1.722 491 E HN 1.185 nan 8.360 nan 0.000 0.810 492 G N 0.954 109.732 108.800 -0.036 0.000 2.553 492 G HA2 0.262 4.222 3.960 0.000 0.000 0.106 492 G HA3 0.262 4.222 3.960 0.000 0.000 0.106 492 G C -1.828 173.016 174.900 -0.093 0.000 1.126 492 G CA 0.036 45.094 45.100 -0.069 0.000 1.075 492 G HN 0.313 nan 8.290 nan 0.000 0.472 493 V N -0.603 119.240 119.914 -0.118 0.000 3.087 493 V HA 0.739 4.859 4.120 0.000 0.000 0.306 493 V C -1.366 174.614 176.094 -0.190 0.000 1.187 493 V CA -0.607 61.617 62.300 -0.128 0.000 0.999 493 V CB 2.070 33.834 31.823 -0.098 0.000 1.049 493 V HN 1.145 nan 8.190 nan 0.000 0.431 494 V N 5.337 125.136 119.914 -0.191 0.000 2.380 494 V HA 0.797 4.917 4.120 0.000 0.000 0.286 494 V C 0.156 176.179 176.094 -0.119 0.000 1.015 494 V CA 0.064 62.220 62.300 -0.241 0.000 0.834 494 V CB 1.340 32.938 31.823 -0.374 0.000 1.009 494 V HN 1.173 nan 8.190 nan 0.000 0.428 495 A N 3.424 126.186 122.820 -0.097 0.000 2.328 495 A HA 0.685 5.005 4.320 0.000 0.000 0.318 495 A C 0.066 177.625 177.584 -0.042 0.000 1.347 495 A CA -0.427 51.578 52.037 -0.054 0.000 0.842 495 A CB 0.061 19.034 19.000 -0.046 0.000 1.148 495 A HN 0.862 nan 8.150 nan 0.000 0.499 496 D N 1.879 122.264 120.400 -0.025 0.000 2.716 496 D HA -0.194 4.446 4.640 0.000 0.000 0.239 496 D C 1.170 177.460 176.300 -0.017 0.000 1.125 496 D CA 2.439 56.431 54.000 -0.013 0.000 0.681 496 D CB -1.385 39.408 40.800 -0.011 0.000 1.070 496 D HN 1.865 nan 8.370 nan 0.000 0.432 497 G N -1.380 107.407 108.800 -0.022 0.000 2.304 497 G HA2 -0.363 3.597 3.960 0.000 0.000 0.252 497 G HA3 -0.363 3.597 3.960 0.000 0.000 0.252 497 G C 0.320 175.186 174.900 -0.056 0.000 1.014 497 G CA 0.303 45.391 45.100 -0.021 0.000 0.619 497 G HN 0.456 nan 8.290 nan 0.000 0.525 498 I N 1.722 122.253 120.570 -0.066 0.000 2.416 498 I HA 0.540 4.711 4.170 0.000 0.000 0.288 498 I C 0.296 176.337 176.117 -0.127 0.000 1.051 498 I CA -0.518 60.736 61.300 -0.076 0.000 1.375 498 I CB 1.182 39.148 38.000 -0.056 0.000 1.407 498 I HN 0.049 nan 8.210 nan 0.000 0.516 499 L N 7.384 128.523 121.223 -0.139 0.000 2.325 499 L HA 0.676 5.016 4.340 0.000 0.000 0.278 499 L C -0.369 176.427 176.870 -0.123 0.000 1.023 499 L CA -0.452 54.274 54.840 -0.190 0.000 0.811 499 L CB 1.794 43.714 42.059 -0.231 0.000 1.249 499 L HN 0.229 nan 8.230 nan 0.000 0.431 500 V N 2.160 122.000 119.914 -0.122 0.000 2.555 500 V HA 0.871 4.991 4.120 0.000 0.000 0.283 500 V C 0.079 176.126 176.094 -0.079 0.000 1.020 500 V CA -0.060 62.192 62.300 -0.081 0.000 0.883 500 V CB 0.910 32.693 31.823 -0.068 0.000 1.030 500 V HN 0.947 nan 8.190 nan 0.000 0.448 501 G N 4.345 113.110 108.800 -0.059 0.000 2.450 501 G HA2 0.421 4.381 3.960 0.000 0.000 0.273 501 G HA3 0.421 4.381 3.960 0.000 0.000 0.273 501 G C -1.316 173.572 174.900 -0.019 0.000 1.221 501 G CA -0.217 44.858 45.100 -0.042 0.000 0.900 501 G HN 0.709 nan 8.290 nan 0.000 0.483 502 N N -0.269 118.430 118.700 -0.002 0.000 2.538 502 N HA 0.341 5.082 4.740 0.000 0.000 0.292 502 N C 1.018 176.542 175.510 0.023 0.000 1.262 502 N CA -0.452 52.606 53.050 0.013 0.000 0.976 502 N CB 1.190 39.692 38.487 0.025 0.000 1.161 502 N HN 0.602 nan 8.380 nan 0.000 0.598 503 K N -0.751 119.666 120.400 0.029 0.000 2.103 503 K HA -0.167 4.153 4.320 0.000 0.000 0.207 503 K C 1.873 178.500 176.600 0.045 0.000 1.048 503 K CA 1.132 57.439 56.287 0.034 0.000 0.930 503 K CB -0.048 32.472 32.500 0.032 0.000 0.716 503 K HN 0.447 nan 8.250 nan 0.000 0.444 504 R N 0.892 121.421 120.500 0.048 0.000 2.091 504 R HA -0.056 4.284 4.340 0.000 0.000 0.238 504 R C 1.169 177.518 176.300 0.083 0.000 1.136 504 R CA 1.026 57.161 56.100 0.058 0.000 0.959 504 R CB -0.547 29.786 30.300 0.056 0.000 0.856 504 R HN 0.162 nan 8.270 nan 0.000 0.437 508 D N -0.991 119.477 120.400 0.112 0.000 2.239 508 D HA -0.065 4.575 4.640 0.000 0.000 0.202 508 D C 0.709 176.993 176.300 -0.026 0.000 0.993 508 D CA 1.218 55.263 54.000 0.075 0.000 0.874 508 D CB -0.094 40.810 40.800 0.173 0.000 0.922 508 D HN 0.491 nan 8.370 nan 0.000 0.464 509 F N -1.151 118.800 119.950 0.002 0.000 2.683 509 F HA 0.282 4.809 4.527 0.000 0.000 0.306 509 F C 1.308 177.108 175.800 0.001 0.000 1.102 509 F CA 0.133 58.133 58.000 0.001 0.000 1.244 509 F CB 1.209 40.209 39.000 -0.000 0.000 1.029 509 F HN -0.070 nan 8.300 nan 0.000 0.545 510 G N 1.610 110.480 108.800 0.116 0.000 2.298 510 G HA2 -0.220 3.740 3.960 0.000 0.000 0.287 510 G HA3 -0.220 3.740 3.960 0.000 0.000 0.287 510 G C -0.526 174.422 174.900 0.080 0.000 1.075 510 G CA 0.002 45.145 45.100 0.073 0.000 0.960 510 G HN 0.140 nan 8.290 nan 0.000 0.502 511 V N 0.508 120.474 119.914 0.086 0.000 2.347 511 V HA 0.732 4.852 4.120 0.000 0.000 0.280 511 V C 0.900 177.019 176.094 0.042 0.000 1.021 511 V CA -0.479 61.857 62.300 0.061 0.000 0.847 511 V CB 1.416 33.273 31.823 0.057 0.000 0.990 511 V HN 1.238 nan 8.190 nan 0.000 0.444 512 A N 5.148 127.987 122.820 0.031 0.000 2.491 512 A HA 0.485 4.805 4.320 0.000 0.000 0.261 512 A C -0.061 177.536 177.584 0.021 0.000 1.101 512 A CA -0.080 51.972 52.037 0.024 0.000 0.772 512 A CB 0.139 19.151 19.000 0.019 0.000 1.043 512 A HN 0.754 nan 8.150 nan 0.000 0.501 513 V N 4.514 124.440 119.914 0.020 0.000 2.288 513 V HA 0.248 4.368 4.120 0.000 0.000 0.266 513 V C 0.778 176.880 176.094 0.014 0.000 1.048 513 V CA -0.091 62.219 62.300 0.017 0.000 0.842 513 V CB 0.315 32.150 31.823 0.020 0.000 1.064 513 V HN 1.015 nan 8.190 nan 0.000 0.472 514 S N 3.715 119.422 115.700 0.012 0.000 2.576 514 S HA 0.149 4.619 4.470 0.000 0.000 0.276 514 S C 1.113 175.718 174.600 0.010 0.000 1.339 514 S CA -0.543 57.663 58.200 0.010 0.000 1.039 514 S CB 0.625 63.831 63.200 0.009 0.000 0.902 514 S HN 0.636 nan 8.310 nan 0.000 0.516 515 N N 1.817 120.522 118.700 0.009 0.000 2.348 515 N HA -0.176 4.564 4.740 0.000 0.000 0.185 515 N C 1.588 177.103 175.510 0.008 0.000 1.019 515 N CA 1.328 54.384 53.050 0.009 0.000 0.880 515 N CB -0.485 38.006 38.487 0.007 0.000 0.965 515 N HN 0.928 nan 8.380 nan 0.000 0.437 516 E N 1.333 121.537 120.200 0.008 0.000 2.051 516 E HA -0.156 4.194 4.350 0.000 0.000 0.192 516 E C 1.879 178.484 176.600 0.008 0.000 0.991 516 E CA 1.798 58.203 56.400 0.007 0.000 0.799 516 E CB 0.103 29.807 29.700 0.007 0.000 0.748 516 E HN 0.239 nan 8.360 nan 0.000 0.449 517 V N -0.946 118.973 119.914 0.008 0.000 2.649 517 V HA -0.062 4.058 4.120 0.000 0.000 0.248 517 V C 2.239 178.339 176.094 0.010 0.000 1.054 517 V CA 1.869 64.174 62.300 0.008 0.000 1.073 517 V CB -0.353 31.475 31.823 0.008 0.000 0.699 517 V HN 0.093 nan 8.190 nan 0.000 0.463 518 E N 1.014 121.220 120.200 0.011 0.000 2.150 518 E HA -0.087 4.263 4.350 0.000 0.000 0.193 518 E C 1.901 178.508 176.600 0.013 0.000 0.985 518 E CA 1.705 58.113 56.400 0.013 0.000 0.814 518 E CB -0.533 29.175 29.700 0.013 0.000 0.752 518 E HN 0.717 nan 8.360 nan 0.000 0.466 519 L N -0.694 120.536 121.223 0.011 0.000 2.179 519 L HA 0.073 4.413 4.340 0.000 0.000 0.208 519 L C 2.386 179.262 176.870 0.011 0.000 1.096 519 L CA 0.778 55.624 54.840 0.011 0.000 0.779 519 L CB -0.430 41.635 42.059 0.009 0.000 0.922 519 L HN 0.156 nan 8.230 nan 0.000 0.443 520 A N 0.991 123.817 122.820 0.010 0.000 1.898 520 A HA -0.171 4.149 4.320 0.000 0.000 0.216 520 A C 2.172 179.762 177.584 0.010 0.000 1.181 520 A CA 1.751 53.794 52.037 0.009 0.000 0.620 520 A CB -0.554 18.450 19.000 0.008 0.000 0.819 520 A HN 0.416 nan 8.150 nan 0.000 0.442 521 L N -1.643 119.586 121.223 0.011 0.000 2.156 521 L HA 0.073 4.413 4.340 0.000 0.000 0.208 521 L C 1.755 178.635 176.870 0.016 0.000 1.095 521 L CA 2.227 57.075 54.840 0.013 0.000 0.770 521 L CB -1.028 41.039 42.059 0.013 0.000 0.914 521 L HN 0.360 nan 8.230 nan 0.000 0.439 522 E N 0.706 120.917 120.200 0.018 0.000 2.072 522 E HA -0.245 4.105 4.350 0.000 0.000 0.191 522 E C 2.111 178.722 176.600 0.019 0.000 0.985 522 E CA 1.337 57.750 56.400 0.022 0.000 0.801 522 E CB -0.147 29.566 29.700 0.021 0.000 0.750 522 E HN 0.623 nan 8.360 nan 0.000 0.452 523 K N 0.712 121.121 120.400 0.015 0.000 2.063 523 K HA -0.202 4.118 4.320 0.000 0.000 0.208 523 K C 2.056 178.663 176.600 0.012 0.000 1.048 523 K CA 0.963 57.257 56.287 0.013 0.000 0.928 523 K CB -0.013 32.493 32.500 0.010 0.000 0.713 523 K HN 0.015 nan 8.250 nan 0.000 0.442 524 L N 2.137 123.367 121.223 0.011 0.000 2.027 524 L HA -0.117 4.223 4.340 0.000 0.000 0.206 524 L C 2.109 178.985 176.870 0.011 0.000 1.074 524 L CA 1.752 56.598 54.840 0.009 0.000 0.745 524 L CB -0.685 41.379 42.059 0.008 0.000 0.898 524 L HN 0.264 nan 8.230 nan 0.000 0.433 525 E N -0.914 119.295 120.200 0.016 0.000 2.077 525 E HA -0.219 4.131 4.350 0.000 0.000 0.193 525 E C 2.145 178.758 176.600 0.021 0.000 0.989 525 E CA 0.846 57.258 56.400 0.020 0.000 0.800 525 E CB -0.147 29.572 29.700 0.031 0.000 0.746 525 E HN 0.410 nan 8.360 nan 0.000 0.452 526 R N 0.793 121.307 120.500 0.022 0.000 2.328 526 R HA -0.082 4.258 4.340 0.000 0.000 0.207 526 R C 0.886 177.194 176.300 0.014 0.000 1.056 526 R CA 0.607 56.720 56.100 0.022 0.000 1.016 526 R CB 0.015 30.328 30.300 0.022 0.000 0.872 526 R HN 0.244 nan 8.270 nan 0.000 0.471 527 E N 0.112 120.318 120.200 0.010 0.000 2.394 527 E HA 0.163 4.513 4.350 0.000 0.000 0.191 527 E C -0.071 176.529 176.600 -0.000 0.000 1.044 527 E CA 0.048 56.451 56.400 0.004 0.000 0.939 527 E CB 0.737 30.439 29.700 0.004 0.000 1.089 527 E HN 0.238 nan 8.360 nan 0.000 0.456 528 A N 1.599 124.419 122.820 0.000 0.000 2.739 528 A HA -0.271 4.049 4.320 0.000 0.000 0.296 528 A C -0.187 177.391 177.584 -0.009 0.000 1.488 528 A CA 1.211 53.243 52.037 -0.007 0.000 0.746 528 A CB -1.640 17.352 19.000 -0.014 0.000 1.047 528 A HN 0.239 nan 8.150 nan 0.000 0.477 529 K N -0.907 119.490 120.400 -0.004 0.000 2.395 529 K HA 0.699 5.020 4.320 0.000 0.000 0.247 529 K C -0.178 176.420 176.600 -0.003 0.000 0.973 529 K CA -0.134 56.150 56.287 -0.005 0.000 0.828 529 K CB 1.990 34.489 32.500 -0.002 0.000 1.272 529 K HN 0.412 nan 8.250 nan 0.000 0.439 530 T N 0.372 114.924 114.554 -0.004 0.000 2.772 530 T HA 0.585 4.935 4.350 0.000 0.000 0.288 530 T C -1.201 173.499 174.700 -0.001 0.000 0.994 530 T CA -0.493 61.606 62.100 -0.002 0.000 0.951 530 T CB 0.580 69.445 68.868 -0.005 0.000 0.933 530 T HN 0.586 nan 8.240 nan 0.000 0.447 531 A N 4.931 127.753 122.820 0.003 0.000 2.303 531 A HA 0.758 5.078 4.320 0.000 0.000 0.320 531 A C 0.122 177.707 177.584 0.001 0.000 1.192 531 A CA -0.709 51.329 52.037 0.002 0.000 0.821 531 A CB 0.797 19.800 19.000 0.005 0.000 1.188 531 A HN 1.149 nan 8.150 nan 0.000 0.492 532 V N 0.831 120.742 119.914 -0.005 0.000 2.850 532 V HA 0.746 4.866 4.120 0.000 0.000 0.315 532 V C -0.156 175.931 176.094 -0.011 0.000 1.064 532 V CA -0.873 61.421 62.300 -0.010 0.000 0.979 532 V CB 1.285 33.097 31.823 -0.019 0.000 1.039 532 V HN 0.662 nan 8.190 nan 0.000 0.452 533 I N 2.372 122.933 120.570 -0.014 0.000 2.412 533 I HA 0.514 4.685 4.170 0.000 0.000 0.296 533 I C -0.698 175.403 176.117 -0.027 0.000 0.987 533 I CA -0.880 60.411 61.300 -0.015 0.000 1.180 533 I CB 1.995 39.990 38.000 -0.008 0.000 1.340 533 I HN 0.418 nan 8.210 nan 0.000 0.455 534 V N 5.522 125.422 119.914 -0.025 0.000 2.384 534 V HA 0.776 4.896 4.120 0.000 0.000 0.287 534 V C 0.162 176.238 176.094 -0.029 0.000 1.020 534 V CA -0.315 61.966 62.300 -0.033 0.000 0.850 534 V CB 1.177 32.984 31.823 -0.027 0.000 0.987 534 V HN 0.887 nan 8.190 nan 0.000 0.436 535 A N 5.235 128.031 122.820 -0.041 0.000 2.532 535 A HA 1.031 5.351 4.320 0.000 0.000 0.290 535 A C -0.630 176.932 177.584 -0.037 0.000 1.143 535 A CA -0.943 51.075 52.037 -0.031 0.000 0.728 535 A CB 2.246 21.231 19.000 -0.024 0.000 1.317 535 A HN 0.816 nan 8.150 nan 0.000 0.414 536 R N 1.118 121.607 120.500 -0.019 0.000 2.536 536 R HA 0.347 4.688 4.340 0.000 0.000 0.269 536 R C -0.694 175.608 176.300 0.003 0.000 1.113 536 R CA -0.064 56.028 56.100 -0.014 0.000 0.948 536 R CB 0.851 31.143 30.300 -0.013 0.000 1.237 536 R HN 1.120 nan 8.270 nan 0.000 0.441 537 N N 2.811 121.518 118.700 0.012 0.000 2.669 537 N HA -0.239 4.501 4.740 0.000 0.000 0.266 537 N C 0.604 176.130 175.510 0.026 0.000 1.024 537 N CA 1.184 54.248 53.050 0.024 0.000 0.766 537 N CB -0.579 37.918 38.487 0.017 0.000 0.898 537 N HN 1.097 nan 8.380 nan 0.000 0.548 538 G N -1.440 107.382 108.800 0.037 0.000 2.196 538 G HA2 -0.317 3.643 3.960 0.000 0.000 0.268 538 G HA3 -0.317 3.643 3.960 0.000 0.000 0.268 538 G C 0.122 175.036 174.900 0.024 0.000 0.975 538 G CA 1.337 46.459 45.100 0.036 0.000 0.648 538 G HN 1.010 nan 8.290 nan 0.000 0.538 539 R N -0.443 120.067 120.500 0.016 0.000 2.534 539 R HA 0.825 5.165 4.340 0.000 0.000 0.301 539 R C -0.021 176.282 176.300 0.005 0.000 0.961 539 R CA 0.055 56.161 56.100 0.011 0.000 0.871 539 R CB 1.392 31.697 30.300 0.009 0.000 1.170 539 R HN 0.941 nan 8.270 nan 0.000 0.446 540 V N 2.806 122.723 119.914 0.005 0.000 2.637 540 V HA 0.105 4.225 4.120 0.000 0.000 0.296 540 V C 0.682 176.775 176.094 -0.001 0.000 1.046 540 V CA -0.126 62.174 62.300 0.000 0.000 1.066 540 V CB 1.572 33.396 31.823 0.003 0.000 0.968 540 V HN 1.017 nan 8.190 nan 0.000 0.483 541 E N 2.599 122.796 120.200 -0.006 0.000 2.251 541 E HA 0.287 4.637 4.350 0.000 0.000 0.194 541 E C 0.808 177.406 176.600 -0.003 0.000 0.964 541 E CA 0.944 57.341 56.400 -0.005 0.000 0.868 541 E CB 1.081 30.776 29.700 -0.009 0.000 0.828 541 E HN 0.913 nan 8.360 nan 0.000 0.481 542 G N 0.256 109.053 108.800 -0.005 0.000 2.321 542 G HA2 0.409 4.369 3.960 0.000 0.000 0.296 542 G HA3 0.409 4.369 3.960 0.000 0.000 0.296 542 G C -1.626 173.271 174.900 -0.005 0.000 1.287 542 G CA -0.879 44.219 45.100 -0.003 0.000 0.846 542 G HN -0.019 nan 8.290 nan 0.000 0.508 543 I N 0.422 120.991 120.570 -0.003 0.000 2.545 543 I HA 0.525 4.695 4.170 0.000 0.000 0.292 543 I C -0.685 175.429 176.117 -0.005 0.000 1.040 543 I CA -0.795 60.503 61.300 -0.003 0.000 1.068 543 I CB 2.264 40.264 38.000 0.001 0.000 1.251 543 I HN 0.267 nan 8.210 nan 0.000 0.424 544 I N 5.055 125.621 120.570 -0.008 0.000 2.410 544 I HA 0.535 4.705 4.170 0.000 0.000 0.286 544 I C -0.055 176.056 176.117 -0.009 0.000 1.009 544 I CA -0.493 60.801 61.300 -0.010 0.000 1.111 544 I CB 1.896 39.885 38.000 -0.017 0.000 1.262 544 I HN 0.584 nan 8.210 nan 0.000 0.443 545 A N 6.595 129.411 122.820 -0.006 0.000 2.305 545 A HA 0.831 5.152 4.320 0.000 0.000 0.322 545 A C -0.661 176.918 177.584 -0.008 0.000 1.187 545 A CA -0.457 51.577 52.037 -0.005 0.000 0.825 545 A CB 1.305 20.304 19.000 -0.001 0.000 1.164 545 A HN 0.451 nan 8.150 nan 0.000 0.498 546 V N 1.296 121.205 119.914 -0.008 0.000 2.680 546 V HA 0.736 4.856 4.120 0.000 0.000 0.309 546 V C 0.129 176.217 176.094 -0.009 0.000 1.052 546 V CA -0.407 61.888 62.300 -0.010 0.000 0.908 546 V CB 2.022 33.839 31.823 -0.010 0.000 1.001 546 V HN 0.974 nan 8.190 nan 0.000 0.431 547 S N 2.150 117.844 115.700 -0.011 0.000 2.538 547 S HA 0.526 4.996 4.470 0.000 0.000 0.288 547 S C -1.556 173.035 174.600 -0.015 0.000 1.108 547 S CA -0.587 57.605 58.200 -0.013 0.000 0.971 547 S CB 1.604 64.797 63.200 -0.011 0.000 1.041 547 S HN 0.828 nan 8.310 nan 0.000 0.483 548 D N 3.117 123.505 120.400 -0.019 0.000 2.414 548 D HA 0.366 5.006 4.640 0.000 0.000 0.232 548 D C -0.357 175.927 176.300 -0.027 0.000 1.070 548 D CA -0.041 53.946 54.000 -0.022 0.000 0.839 548 D CB 1.420 42.206 40.800 -0.024 0.000 1.079 548 D HN 0.513 nan 8.370 nan 0.000 0.521 549 T N 3.669 118.207 114.554 -0.026 0.000 2.930 549 T HA 0.182 4.532 4.350 0.000 0.000 0.306 549 T C 0.954 175.630 174.700 -0.040 0.000 1.045 549 T CA -0.317 61.765 62.100 -0.030 0.000 1.134 549 T CB 0.537 69.389 68.868 -0.025 0.000 0.961 549 T HN 0.249 nan 8.240 nan 0.000 0.545 550 L N 2.543 123.737 121.223 -0.048 0.000 2.452 550 L HA 0.254 4.594 4.340 0.000 0.000 0.267 550 L C 1.061 177.891 176.870 -0.065 0.000 1.188 550 L CA -0.423 54.379 54.840 -0.065 0.000 0.821 550 L CB 0.360 42.376 42.059 -0.072 0.000 1.102 550 L HN 0.525 nan 8.230 nan 0.000 0.470 551 K N 1.390 121.740 120.400 -0.083 0.000 2.295 551 K HA -0.021 4.299 4.320 0.000 0.000 0.270 551 K C 0.942 177.497 176.600 -0.075 0.000 1.011 551 K CA -0.341 55.900 56.287 -0.076 0.000 0.953 551 K CB 0.848 33.293 32.500 -0.092 0.000 0.956 551 K HN 0.491 nan 8.250 nan 0.000 0.477 552 E N 1.704 121.869 120.200 -0.058 0.000 2.110 552 E HA -0.176 4.174 4.350 0.000 0.000 0.193 552 E C 1.351 177.914 176.600 -0.061 0.000 0.988 552 E CA 1.946 58.316 56.400 -0.051 0.000 0.804 552 E CB 0.070 29.747 29.700 -0.037 0.000 0.745 552 E HN 0.651 nan 8.360 nan 0.000 0.458 553 S N -0.008 115.651 115.700 -0.068 0.000 2.481 553 S HA 0.076 4.546 4.470 0.000 0.000 0.231 553 S C 2.117 176.647 174.600 -0.117 0.000 0.996 553 S CA 0.794 58.949 58.200 -0.075 0.000 0.942 553 S CB -0.154 63.008 63.200 -0.064 0.000 0.768 553 S HN 0.367 nan 8.310 nan 0.000 0.520 554 A N 3.128 125.857 122.820 -0.151 0.000 1.842 554 A HA -0.180 4.140 4.320 0.000 0.000 0.217 554 A C 2.160 179.636 177.584 -0.180 0.000 1.206 554 A CA 2.206 54.108 52.037 -0.225 0.000 0.630 554 A CB -1.100 17.773 19.000 -0.212 0.000 0.839 554 A HN 0.505 nan 8.150 nan 0.000 0.447 555 K N 0.393 120.722 120.400 -0.118 0.000 2.015 555 K HA -0.145 4.175 4.320 0.000 0.000 0.216 555 K C -0.495 176.068 176.600 -0.062 0.000 1.052 555 K CA 2.345 58.583 56.287 -0.081 0.000 0.937 555 K CB -1.324 31.142 32.500 -0.057 0.000 0.719 555 K HN 0.455 nan 8.250 nan 0.000 0.446 556 P HA -0.137 nan 4.420 nan 0.000 0.217 556 P C 1.001 178.287 177.300 -0.023 0.000 1.150 556 P CA 1.982 65.063 63.100 -0.032 0.000 0.832 556 P CB -0.151 31.532 31.700 -0.028 0.000 0.787 557 A N 0.221 123.017 122.820 -0.040 0.000 1.908 557 A HA -0.133 4.187 4.320 0.000 0.000 0.218 557 A C 2.510 180.117 177.584 0.039 0.000 1.181 557 A CA 2.074 54.109 52.037 -0.003 0.000 0.627 557 A CB -1.688 17.288 19.000 -0.039 0.000 0.818 557 A HN 0.088 nan 8.150 nan 0.000 0.445 558 V N -0.222 119.691 119.914 -0.002 0.000 2.407 558 V HA -0.269 3.851 4.120 0.000 0.000 0.248 558 V C 3.259 179.378 176.094 0.041 0.000 1.055 558 V CA 2.520 64.852 62.300 0.052 0.000 1.049 558 V CB -1.508 30.318 31.823 0.005 0.000 0.662 558 V HN 0.815 nan 8.190 nan 0.000 0.455 559 Q N -0.195 119.614 119.800 0.014 0.000 2.020 559 Q HA -0.295 4.046 4.340 0.000 0.000 0.202 559 Q C 2.176 178.188 176.000 0.020 0.000 0.982 559 Q CA 1.986 57.797 55.803 0.013 0.000 0.838 559 Q CB -0.756 27.983 28.738 0.001 0.000 0.899 559 Q HN 0.688 nan 8.270 nan 0.000 0.423 560 E N 0.234 120.447 120.200 0.021 0.000 2.085 560 E HA -0.122 4.228 4.350 0.000 0.000 0.194 560 E C 2.218 178.836 176.600 0.029 0.000 0.994 560 E CA 1.317 57.731 56.400 0.023 0.000 0.801 560 E CB -0.199 29.514 29.700 0.023 0.000 0.743 560 E HN 0.650 nan 8.360 nan 0.000 0.453 561 L N 0.793 122.044 121.223 0.046 0.000 2.012 561 L HA -0.222 4.119 4.340 0.000 0.000 0.210 561 L C 2.531 179.420 176.870 0.032 0.000 1.073 561 L CA 1.398 56.265 54.840 0.045 0.000 0.748 561 L CB -0.329 41.776 42.059 0.077 0.000 0.891 561 L HN 0.049 nan 8.230 nan 0.000 0.431 562 K N 0.108 120.528 120.400 0.035 0.000 2.097 562 K HA -0.127 4.194 4.320 0.000 0.000 0.206 562 K C 1.549 178.159 176.600 0.018 0.000 1.049 562 K CA 0.906 57.209 56.287 0.026 0.000 0.933 562 K CB -0.436 32.080 32.500 0.026 0.000 0.717 562 K HN 0.297 nan 8.250 nan 0.000 0.442 566 I N 1.173 121.748 120.570 0.008 0.000 2.378 566 I HA 0.339 4.509 4.170 0.000 0.000 0.291 566 I C 0.053 176.174 176.117 0.007 0.000 0.992 566 I CA -0.885 60.416 61.300 0.002 0.000 1.154 566 I CB 2.046 40.043 38.000 -0.004 0.000 1.315 566 I HN -0.106 nan 8.210 nan 0.000 0.448 567 K N 5.146 125.548 120.400 0.004 0.000 2.416 567 K HA 0.301 4.621 4.320 0.000 0.000 0.283 567 K C -0.807 175.798 176.600 0.008 0.000 1.037 567 K CA -0.241 56.053 56.287 0.012 0.000 0.995 567 K CB 0.938 33.445 32.500 0.012 0.000 0.938 567 K HN 0.306 nan 8.250 nan 0.000 0.475 568 V N 2.695 122.628 119.914 0.032 0.000 2.398 568 V HA 0.477 4.597 4.120 0.000 0.000 0.286 568 V C 0.641 176.775 176.094 0.067 0.000 1.026 568 V CA -0.648 61.688 62.300 0.059 0.000 0.868 568 V CB 1.384 33.281 31.823 0.124 0.000 0.982 568 V HN 0.972 nan 8.190 nan 0.000 0.443 572 T N 3.092 117.581 114.554 -0.109 0.000 2.821 572 T HA 0.552 4.902 4.350 0.000 0.000 0.306 572 T C 0.386 175.007 174.700 -0.131 0.000 1.313 572 T CA 0.199 62.237 62.100 -0.104 0.000 1.012 572 T CB 1.615 70.410 68.868 -0.122 0.000 1.298 572 T HN 0.780 nan 8.240 nan 0.000 0.502 573 G N 1.194 109.942 108.800 -0.086 0.000 3.042 573 G HA2 0.240 4.200 3.960 0.000 0.000 0.212 573 G HA3 0.240 4.200 3.960 0.000 0.000 0.212 573 G C -0.040 174.814 174.900 -0.077 0.000 1.166 573 G CA -0.176 44.879 45.100 -0.075 0.000 0.767 573 G HN 0.648 nan 8.290 nan 0.000 0.546 574 D N 0.713 121.052 120.400 -0.102 0.000 2.344 574 D HA 0.231 4.871 4.640 0.000 0.000 0.244 574 D C 0.676 176.907 176.300 -0.116 0.000 1.134 574 D CA -0.365 53.584 54.000 -0.084 0.000 0.930 574 D CB 0.673 41.425 40.800 -0.080 0.000 1.175 574 D HN 0.367 nan 8.370 nan 0.000 0.437 575 N N -0.308 118.365 118.700 -0.045 0.000 2.416 575 N HA -0.064 4.676 4.740 0.000 0.000 0.246 575 N C 0.299 175.808 175.510 -0.001 0.000 1.260 575 N CA -0.286 52.774 53.050 0.016 0.000 0.897 575 N CB 0.370 38.895 38.487 0.064 0.000 1.110 575 N HN 0.481 nan 8.380 nan 0.000 0.439 576 W N 0.335 121.641 121.300 0.009 0.000 2.342 576 W HA -0.058 4.602 4.660 0.000 0.000 0.297 576 W C 2.573 179.096 176.519 0.008 0.000 1.213 576 W CA 1.037 58.388 57.345 0.010 0.000 1.251 576 W CB -0.204 29.261 29.460 0.010 0.000 1.136 576 W HN 0.640 nan 8.180 nan 0.000 0.526 577 R N 0.278 120.911 120.500 0.222 0.000 2.075 577 R HA -0.151 4.189 4.340 0.000 0.000 0.232 577 R C 2.514 178.859 176.300 0.076 0.000 1.126 577 R CA 1.961 58.141 56.100 0.133 0.000 0.963 577 R CB -0.637 29.722 30.300 0.098 0.000 0.858 577 R HN 0.230 nan 8.270 nan 0.000 0.435 578 S N 0.449 116.177 115.700 0.047 0.000 2.357 578 S HA -0.031 4.439 4.470 0.000 0.000 0.221 578 S C 2.089 176.684 174.600 -0.009 0.000 1.031 578 S CA 1.172 59.379 58.200 0.012 0.000 0.982 578 S CB -0.452 62.746 63.200 -0.004 0.000 0.853 578 S HN 0.461 nan 8.310 nan 0.000 0.458 579 A N 0.887 123.684 122.820 -0.039 0.000 1.908 579 A HA -0.123 4.197 4.320 0.000 0.000 0.218 579 A C 2.055 179.623 177.584 -0.027 0.000 1.181 579 A CA 2.329 54.314 52.037 -0.088 0.000 0.627 579 A CB -0.627 18.230 19.000 -0.239 0.000 0.818 579 A HN 0.524 nan 8.150 nan 0.000 0.445 580 E N -0.152 120.074 120.200 0.044 0.000 2.204 580 E HA 0.017 4.367 4.350 0.000 0.000 0.194 580 E C 1.950 178.578 176.600 0.047 0.000 0.989 580 E CA 1.196 57.645 56.400 0.082 0.000 0.824 580 E CB -0.364 29.424 29.700 0.147 0.000 0.756 580 E HN 0.513 nan 8.360 nan 0.000 0.477 581 A N 0.139 122.977 122.820 0.031 0.000 1.929 581 A HA -0.047 4.274 4.320 0.000 0.000 0.216 581 A C 2.196 179.782 177.584 0.003 0.000 1.176 581 A CA 0.973 53.021 52.037 0.018 0.000 0.628 581 A CB -0.448 18.560 19.000 0.015 0.000 0.816 581 A HN 0.300 nan 8.150 nan 0.000 0.444 582 I N -0.695 119.870 120.570 -0.008 0.000 2.315 582 I HA -0.180 3.990 4.170 0.000 0.000 0.248 582 I C 2.725 178.832 176.117 -0.017 0.000 1.117 582 I CA 1.339 62.626 61.300 -0.022 0.000 1.404 582 I CB -0.243 37.734 38.000 -0.038 0.000 1.071 582 I HN 0.383 nan 8.210 nan 0.000 0.419 583 S N 0.780 116.478 115.700 -0.004 0.000 2.400 583 S HA -0.165 4.305 4.470 0.000 0.000 0.232 583 S C 2.168 176.775 174.600 0.011 0.000 1.025 583 S CA 1.350 59.555 58.200 0.008 0.000 0.993 583 S CB -0.173 63.045 63.200 0.029 0.000 0.808 583 S HN 0.338 nan 8.310 nan 0.000 0.478 584 R N 0.208 120.715 120.500 0.012 0.000 2.148 584 R HA 0.041 4.381 4.340 0.000 0.000 0.223 584 R C 2.235 178.536 176.300 0.002 0.000 1.088 584 R CA 1.249 57.355 56.100 0.011 0.000 0.985 584 R CB -0.066 30.242 30.300 0.014 0.000 0.880 584 R HN 0.599 nan 8.270 nan 0.000 0.451 585 E N 0.413 120.609 120.200 -0.006 0.000 2.042 585 E HA -0.076 4.274 4.350 0.000 0.000 0.189 585 E C 1.763 178.351 176.600 -0.020 0.000 0.974 585 E CA 0.759 57.150 56.400 -0.014 0.000 0.806 585 E CB 0.065 29.752 29.700 -0.022 0.000 0.769 585 E HN 0.241 nan 8.360 nan 0.000 0.451 586 L N 0.995 122.203 121.223 -0.026 0.000 2.610 586 L HA 0.035 4.375 4.340 0.000 0.000 0.232 586 L C 0.556 177.419 176.870 -0.012 0.000 1.149 586 L CA 0.037 54.858 54.840 -0.033 0.000 0.872 586 L CB -0.592 41.435 42.059 -0.053 0.000 0.992 586 L HN 0.226 nan 8.230 nan 0.000 0.447 587 N N 0.398 119.098 118.700 -0.001 0.000 2.725 587 N HA -0.219 4.521 4.740 0.000 0.000 0.249 587 N C -0.162 175.360 175.510 0.019 0.000 1.103 587 N CA 0.293 53.348 53.050 0.009 0.000 0.707 587 N CB -1.420 37.072 38.487 0.007 0.000 1.043 587 N HN 0.271 nan 8.380 nan 0.000 0.553 588 L N -0.211 121.025 121.223 0.022 0.000 2.499 588 L HA -0.016 4.324 4.340 0.000 0.000 0.281 588 L C 1.415 178.309 176.870 0.040 0.000 1.234 588 L CA 0.088 54.950 54.840 0.037 0.000 0.839 588 L CB 0.224 42.304 42.059 0.035 0.000 1.104 588 L HN 0.196 nan 8.230 nan 0.000 0.500 589 D N 1.419 121.846 120.400 0.045 0.000 2.249 589 D HA 0.148 4.788 4.640 0.000 0.000 0.205 589 D C 0.129 176.460 176.300 0.051 0.000 0.962 589 D CA 0.796 54.822 54.000 0.043 0.000 0.860 589 D CB 0.276 41.099 40.800 0.037 0.000 0.955 589 D HN 0.392 nan 8.370 nan 0.000 0.505 590 L N -3.378 117.879 121.223 0.057 0.000 2.710 590 L HA 0.639 4.979 4.340 0.000 0.000 0.260 590 L C -1.490 175.418 176.870 0.064 0.000 0.993 590 L CA -0.989 53.896 54.840 0.074 0.000 0.877 590 L CB 2.175 44.278 42.059 0.075 0.000 1.461 590 L HN -0.400 nan 8.230 nan 0.000 0.413 591 V N 1.822 121.788 119.914 0.087 0.000 2.876 591 V HA 0.590 4.710 4.120 0.000 0.000 0.312 591 V C -0.521 175.541 176.094 -0.054 0.000 1.085 591 V CA -0.296 62.000 62.300 -0.006 0.000 0.945 591 V CB 2.241 34.044 31.823 -0.034 0.000 1.017 591 V HN 0.650 nan 8.190 nan 0.000 0.428 592 I N 3.237 123.673 120.570 -0.224 0.000 2.493 592 I HA 0.699 4.870 4.170 0.000 0.000 0.279 592 I C 0.196 175.977 176.117 -0.560 0.000 1.045 592 I CA -0.270 60.876 61.300 -0.257 0.000 1.106 592 I CB 1.567 39.547 38.000 -0.034 0.000 1.216 592 I HN 0.735 nan 8.210 nan 0.000 0.459 593 A N 4.157 126.202 122.820 -1.293 0.000 2.284 593 A HA 0.707 5.028 4.320 0.000 0.000 0.317 593 A C 0.427 177.664 177.584 -0.579 0.000 1.120 593 A CA -0.261 51.097 52.037 -1.132 0.000 0.900 593 A CB 0.602 18.542 19.000 -1.766 0.000 1.319 593 A HN 0.668 nan 8.150 nan 0.000 0.494 594 E N -1.660 118.333 120.200 -0.345 0.000 2.328 594 E HA -0.141 4.210 4.350 0.000 0.000 0.233 594 E C -0.767 175.820 176.600 -0.020 0.000 1.219 594 E CA 0.870 57.234 56.400 -0.061 0.000 0.717 594 E CB -2.145 27.648 29.700 0.155 0.000 1.210 594 E HN 0.425 nan 8.360 nan 0.000 0.381 595 V N 1.361 121.228 119.914 -0.077 0.000 2.370 595 V HA 0.300 4.420 4.120 0.000 0.000 0.283 595 V C 1.057 177.093 176.094 -0.097 0.000 1.023 595 V CA -0.613 61.648 62.300 -0.066 0.000 0.857 595 V CB 1.493 33.279 31.823 -0.061 0.000 0.985 595 V HN 0.160 nan 8.190 nan 0.000 0.443 596 L N 6.658 127.785 121.223 -0.161 0.000 2.452 596 L HA 0.213 4.553 4.340 0.000 0.000 0.267 596 L C -1.194 175.505 176.870 -0.284 0.000 1.188 596 L CA -1.344 53.355 54.840 -0.236 0.000 0.821 596 L CB 0.616 42.441 42.059 -0.390 0.000 1.102 596 L HN 0.409 nan 8.230 nan 0.000 0.470 597 P HA -0.221 nan 4.420 nan 0.000 0.216 597 P C 1.176 178.415 177.300 -0.103 0.000 1.157 597 P CA 1.672 64.721 63.100 -0.086 0.000 0.880 597 P CB -0.091 31.606 31.700 -0.005 0.000 0.791 598 H N -0.531 118.543 119.070 0.006 0.000 2.561 598 H HA -0.061 4.495 4.556 0.000 0.000 0.278 598 H C 1.234 176.556 175.328 -0.010 0.000 1.014 598 H CA 0.972 57.018 56.048 -0.004 0.000 1.211 598 H CB -1.234 28.530 29.762 0.004 0.000 1.365 598 H HN 0.327 nan 8.280 nan 0.000 0.594 599 Q N 0.204 119.846 119.800 -0.263 0.000 2.159 599 Q HA 0.234 4.574 4.340 0.000 0.000 0.217 599 Q C 0.970 176.921 176.000 -0.080 0.000 0.818 599 Q CA -0.435 55.306 55.803 -0.104 0.000 1.008 599 Q CB 0.375 29.031 28.738 -0.136 0.000 1.148 599 Q HN 0.263 nan 8.270 nan 0.000 0.491 600 K N 0.882 121.227 120.400 -0.093 0.000 2.097 600 K HA -0.084 4.236 4.320 0.000 0.000 0.205 600 K C 2.141 178.670 176.600 -0.118 0.000 1.050 600 K CA 1.435 57.678 56.287 -0.074 0.000 0.938 600 K CB 0.011 32.471 32.500 -0.066 0.000 0.718 600 K HN 0.177 nan 8.250 nan 0.000 0.442 601 S N 1.115 116.730 115.700 -0.142 0.000 2.400 601 S HA -0.204 4.266 4.470 0.000 0.000 0.232 601 S C 1.967 176.519 174.600 -0.080 0.000 1.025 601 S CA 1.623 59.732 58.200 -0.152 0.000 0.993 601 S CB -0.082 63.049 63.200 -0.115 0.000 0.808 601 S HN 0.261 nan 8.310 nan 0.000 0.478 602 E N 1.057 121.234 120.200 -0.039 0.000 2.072 602 E HA -0.071 4.279 4.350 0.000 0.000 0.190 602 E C 2.079 178.679 176.600 0.000 0.000 0.982 602 E CA 1.291 57.686 56.400 -0.008 0.000 0.803 602 E CB -0.274 29.435 29.700 0.015 0.000 0.755 602 E HN 0.412 nan 8.360 nan 0.000 0.453 603 E N -0.007 120.196 120.200 0.003 0.000 2.110 603 E HA -0.125 4.226 4.350 0.000 0.000 0.193 603 E C 2.214 178.833 176.600 0.031 0.000 0.988 603 E CA 1.006 57.424 56.400 0.029 0.000 0.804 603 E CB -0.362 29.364 29.700 0.042 0.000 0.745 603 E HN 0.202 nan 8.360 nan 0.000 0.458 604 V N 1.657 121.576 119.914 0.009 0.000 2.295 604 V HA -0.252 3.868 4.120 0.000 0.000 0.246 604 V C 2.568 178.666 176.094 0.007 0.000 1.049 604 V CA 1.933 64.244 62.300 0.018 0.000 1.024 604 V CB -0.444 31.350 31.823 -0.047 0.000 0.648 604 V HN 0.245 nan 8.190 nan 0.000 0.447 605 K N 0.389 120.782 120.400 -0.011 0.000 2.020 605 K HA -0.272 4.048 4.320 0.000 0.000 0.212 605 K C 2.222 178.827 176.600 0.009 0.000 1.050 605 K CA 1.995 58.279 56.287 -0.005 0.000 0.929 605 K CB -0.182 32.313 32.500 -0.009 0.000 0.714 605 K HN 0.429 nan 8.250 nan 0.000 0.443 606 K N 0.446 120.855 120.400 0.016 0.000 2.032 606 K HA -0.187 4.133 4.320 0.000 0.000 0.209 606 K C 2.146 178.762 176.600 0.027 0.000 1.048 606 K CA 1.488 57.790 56.287 0.024 0.000 0.927 606 K CB -0.322 32.198 32.500 0.033 0.000 0.712 606 K HN 0.099 nan 8.250 nan 0.000 0.441 607 L N 1.969 123.212 121.223 0.033 0.000 2.127 607 L HA -0.187 4.154 4.340 0.000 0.000 0.211 607 L C 1.836 178.721 176.870 0.026 0.000 1.089 607 L CA 1.681 56.542 54.840 0.036 0.000 0.757 607 L CB -0.373 41.714 42.059 0.047 0.000 0.899 607 L HN 0.175 nan 8.230 nan 0.000 0.434 608 Q N -1.340 118.472 119.800 0.020 0.000 2.541 608 Q HA -0.042 4.298 4.340 0.000 0.000 0.215 608 Q C 2.001 178.008 176.000 0.012 0.000 0.977 608 Q CA 0.574 56.385 55.803 0.014 0.000 0.934 608 Q CB -0.062 28.681 28.738 0.009 0.000 0.988 608 Q HN 0.672 nan 8.270 nan 0.000 0.521 609 A N 0.772 123.601 122.820 0.014 0.000 1.930 609 A HA -0.084 4.237 4.320 0.000 0.000 0.215 609 A C 2.053 179.644 177.584 0.012 0.000 1.176 609 A CA 1.714 53.758 52.037 0.012 0.000 0.632 609 A CB -0.205 18.803 19.000 0.014 0.000 0.819 609 A HN 0.271 nan 8.150 nan 0.000 0.445 610 K N -0.067 120.342 120.400 0.014 0.000 2.447 610 K HA 0.401 4.721 4.320 0.000 0.000 0.205 610 K C -0.050 176.557 176.600 0.012 0.000 1.059 610 K CA 0.095 56.389 56.287 0.013 0.000 1.065 610 K CB 0.262 32.771 32.500 0.015 0.000 0.885 610 K HN 0.478 nan 8.250 nan 0.000 0.545 611 E N -0.739 119.468 120.200 0.012 0.000 2.408 611 E HA 0.408 4.758 4.350 0.000 0.000 0.275 611 E C -1.326 175.278 176.600 0.007 0.000 0.935 611 E CA -1.004 55.401 56.400 0.009 0.000 0.775 611 E CB 2.192 31.899 29.700 0.011 0.000 1.277 611 E HN -0.047 nan 8.360 nan 0.000 0.455 612 V N 1.816 121.732 119.914 0.003 0.000 2.334 612 V HA 0.192 4.312 4.120 0.000 0.000 0.267 612 V C -0.030 176.063 176.094 -0.001 0.000 1.040 612 V CA -0.643 61.658 62.300 0.001 0.000 0.866 612 V CB 1.028 32.850 31.823 -0.002 0.000 1.019 612 V HN 0.348 nan 8.190 nan 0.000 0.468 613 V N 4.463 124.380 119.914 0.006 0.000 2.439 613 V HA 0.686 4.806 4.120 0.000 0.000 0.282 613 V C 0.580 176.681 176.094 0.012 0.000 1.039 613 V CA -0.431 61.875 62.300 0.010 0.000 0.913 613 V CB 1.519 33.363 31.823 0.034 0.000 0.983 613 V HN 0.904 nan 8.190 nan 0.000 0.460 614 A N 5.255 128.062 122.820 -0.021 0.000 2.258 614 A HA 0.735 5.055 4.320 0.000 0.000 0.316 614 A C -1.003 176.551 177.584 -0.051 0.000 1.279 614 A CA -0.347 51.665 52.037 -0.041 0.000 0.876 614 A CB 0.340 19.279 19.000 -0.103 0.000 1.170 614 A HN 0.734 nan 8.150 nan 0.000 0.520 615 F N 3.912 123.791 119.950 -0.118 0.000 2.388 615 F HA 0.546 5.074 4.527 0.000 0.000 0.358 615 F C -0.543 175.186 175.800 -0.119 0.000 1.122 615 F CA -0.596 57.331 58.000 -0.121 0.000 1.056 615 F CB 1.588 40.547 39.000 -0.069 0.000 1.155 615 F HN 0.287 nan 8.300 nan 0.000 0.461 616 V N 6.784 126.282 119.914 -0.693 0.000 2.328 616 V HA 0.763 4.883 4.120 0.000 0.000 0.278 616 V C 0.346 176.216 176.094 -0.373 0.000 1.021 616 V CA -0.110 61.960 62.300 -0.384 0.000 0.838 616 V CB 0.332 31.940 31.823 -0.357 0.000 0.999 616 V HN 0.973 nan 8.190 nan 0.000 0.447 617 G N 3.211 111.986 108.800 -0.041 0.000 2.975 617 G HA2 0.487 4.448 3.960 0.000 0.000 0.291 617 G HA3 0.487 4.448 3.960 0.000 0.000 0.291 617 G C 0.022 174.988 174.900 0.110 0.000 1.334 617 G CA 0.119 45.277 45.100 0.097 0.000 0.843 617 G HN 0.650 nan 8.290 nan 0.000 0.548 618 D N -2.402 118.065 120.400 0.113 0.000 2.289 618 D HA 0.266 4.906 4.640 0.000 0.000 0.207 618 D C 1.785 178.127 176.300 0.071 0.000 0.966 618 D CA 1.369 55.412 54.000 0.072 0.000 0.868 618 D CB 0.150 40.982 40.800 0.053 0.000 0.943 618 D HN 1.385 nan 8.370 nan 0.000 0.514 619 G N 0.063 108.920 108.800 0.095 0.000 2.267 619 G HA2 -0.406 3.554 3.960 0.000 0.000 0.257 619 G HA3 -0.406 3.554 3.960 0.000 0.000 0.257 619 G C 1.386 176.310 174.900 0.041 0.000 0.998 619 G CA 0.983 46.124 45.100 0.068 0.000 0.620 619 G HN 0.820 nan 8.290 nan 0.000 0.529 620 I N -0.023 120.569 120.570 0.037 0.000 2.628 620 I HA 0.276 4.446 4.170 0.000 0.000 0.255 620 I C 2.154 178.282 176.117 0.018 0.000 1.119 620 I CA 2.204 63.517 61.300 0.021 0.000 1.448 620 I CB -0.752 37.258 38.000 0.016 0.000 1.133 620 I HN 0.359 nan 8.210 nan 0.000 0.438 621 N N 0.707 119.422 118.700 0.025 0.000 2.414 621 N HA -0.009 4.731 4.740 0.000 0.000 0.177 621 N C 0.414 175.937 175.510 0.022 0.000 1.062 621 N CA 1.228 54.289 53.050 0.019 0.000 0.890 621 N CB 0.123 38.620 38.487 0.017 0.000 1.070 621 N HN 0.831 nan 8.380 nan 0.000 0.454 622 D N 0.249 120.675 120.400 0.043 0.000 2.525 622 D HA 0.327 4.967 4.640 0.000 0.000 0.229 622 D C 1.205 177.484 176.300 -0.035 0.000 1.202 622 D CA -0.357 53.657 54.000 0.022 0.000 0.828 622 D CB 0.091 40.975 40.800 0.140 0.000 1.008 622 D HN 0.015 nan 8.370 nan 0.000 0.493 623 A N 2.570 125.380 122.820 -0.016 0.000 1.884 623 A HA -0.162 4.159 4.320 0.000 0.000 0.219 623 A C 0.087 177.620 177.584 -0.084 0.000 1.197 623 A CA 1.630 53.649 52.037 -0.029 0.000 0.637 623 A CB -1.740 17.253 19.000 -0.013 0.000 0.827 623 A HN 0.346 nan 8.150 nan 0.000 0.450 624 P HA -0.180 nan 4.420 nan 0.000 0.218 624 P C 1.432 178.608 177.300 -0.207 0.000 1.146 624 P CA 1.957 64.990 63.100 -0.112 0.000 0.813 624 P CB -0.169 31.485 31.700 -0.077 0.000 0.778 625 A N 0.073 122.683 122.820 -0.351 0.000 1.897 625 A HA -0.076 4.244 4.320 0.000 0.000 0.215 625 A C 2.449 179.635 177.584 -0.664 0.000 1.181 625 A CA 1.004 52.608 52.037 -0.722 0.000 0.620 625 A CB -1.437 16.738 19.000 -1.375 0.000 0.821 625 A HN 0.117 nan 8.150 nan 0.000 0.443 626 L N -0.723 120.275 121.223 -0.376 0.000 2.046 626 L HA -0.197 4.144 4.340 0.000 0.000 0.208 626 L C 3.101 179.931 176.870 -0.067 0.000 1.077 626 L CA 1.064 55.859 54.840 -0.074 0.000 0.747 626 L CB -0.542 41.546 42.059 0.048 0.000 0.896 626 L HN 0.458 nan 8.230 nan 0.000 0.432 627 A N -0.982 121.785 122.820 -0.088 0.000 1.902 627 A HA -0.230 4.091 4.320 0.000 0.000 0.217 627 A C 2.265 179.810 177.584 -0.064 0.000 1.181 627 A CA 1.290 53.292 52.037 -0.059 0.000 0.623 627 A CB -0.439 18.528 19.000 -0.054 0.000 0.818 627 A HN 0.333 nan 8.150 nan 0.000 0.443 628 Q N 0.103 119.842 119.800 -0.103 0.000 2.084 628 Q HA -0.002 4.338 4.340 0.000 0.000 0.202 628 Q C 1.383 177.348 176.000 -0.058 0.000 0.978 628 Q CA 1.047 56.798 55.803 -0.085 0.000 0.844 628 Q CB -0.880 27.787 28.738 -0.119 0.000 0.898 628 Q HN 0.605 nan 8.270 nan 0.000 0.426 629 A N 1.243 124.028 122.820 -0.059 0.000 2.475 629 A HA -0.062 4.258 4.320 0.000 0.000 0.239 629 A C 0.861 178.448 177.584 0.006 0.000 1.087 629 A CA 0.325 52.363 52.037 0.001 0.000 0.779 629 A CB 0.077 19.123 19.000 0.076 0.000 1.036 629 A HN 0.278 nan 8.150 nan 0.000 0.506 630 D N -1.098 119.310 120.400 0.013 0.000 2.183 630 D HA -0.008 4.632 4.640 0.000 0.000 0.203 630 D C 0.012 176.317 176.300 0.008 0.000 0.969 630 D CA 1.366 55.370 54.000 0.007 0.000 0.842 630 D CB 0.044 40.847 40.800 0.005 0.000 0.957 630 D HN 0.273 nan 8.370 nan 0.000 0.484 631 L N 0.329 121.562 121.223 0.016 0.000 2.441 631 L HA 0.498 4.838 4.340 0.000 0.000 0.270 631 L C -0.569 176.324 176.870 0.039 0.000 0.973 631 L CA -0.508 54.341 54.840 0.015 0.000 0.842 631 L CB 2.033 44.092 42.059 -0.000 0.000 1.239 631 L HN -0.154 nan 8.230 nan 0.000 0.406 632 G N 6.078 114.904 108.800 0.045 0.000 2.319 632 G HA2 0.614 4.574 3.960 0.000 0.000 0.308 632 G HA3 0.614 4.574 3.960 0.000 0.000 0.308 632 G C -0.795 174.144 174.900 0.064 0.000 1.117 632 G CA -0.361 44.789 45.100 0.083 0.000 0.903 632 G HN 0.578 nan 8.290 nan 0.000 0.436 633 I N 2.045 122.658 120.570 0.071 0.000 2.389 633 I HA 0.473 4.643 4.170 0.000 0.000 0.288 633 I C 0.334 176.486 176.117 0.057 0.000 0.999 633 I CA -0.803 60.519 61.300 0.037 0.000 1.129 633 I CB 2.101 40.096 38.000 -0.008 0.000 1.288 633 I HN 0.517 nan 8.210 nan 0.000 0.444 634 A N 6.792 129.645 122.820 0.054 0.000 2.292 634 A HA 0.815 5.135 4.320 0.000 0.000 0.319 634 A C -0.447 177.164 177.584 0.044 0.000 1.206 634 A CA -0.433 51.639 52.037 0.059 0.000 0.835 634 A CB 1.001 20.033 19.000 0.054 0.000 1.164 634 A HN 0.466 nan 8.150 nan 0.000 0.505 635 V N 1.035 120.976 119.914 0.045 0.000 3.019 635 V HA 0.749 4.869 4.120 0.000 0.000 0.317 635 V C 1.217 177.327 176.094 0.027 0.000 1.094 635 V CA 0.237 62.559 62.300 0.038 0.000 1.000 635 V CB 1.469 33.321 31.823 0.048 0.000 1.060 635 V HN 1.936 nan 8.190 nan 0.000 0.443 636 G N 1.848 110.659 108.800 0.019 0.000 2.366 636 G HA2 -0.199 3.761 3.960 0.000 0.000 0.299 636 G HA3 -0.199 3.761 3.960 0.000 0.000 0.299 636 G C 0.050 174.958 174.900 0.012 0.000 1.020 636 G CA 0.807 45.914 45.100 0.011 0.000 1.026 636 G HN 1.022 nan 8.290 nan 0.000 0.512 637 S N -0.936 114.772 115.700 0.013 0.000 2.526 637 S HA 0.856 5.326 4.470 0.000 0.000 0.293 637 S C 0.683 175.288 174.600 0.010 0.000 1.092 637 S CA 0.489 58.696 58.200 0.013 0.000 0.980 637 S CB 1.641 64.851 63.200 0.017 0.000 1.048 637 S HN 1.408 nan 8.310 nan 0.000 0.483 646 G N 0.474 109.287 108.800 0.022 0.000 2.702 646 G HA2 0.471 4.431 3.960 0.000 0.000 0.296 646 G HA3 0.471 4.431 3.960 0.000 0.000 0.296 646 G C -0.325 174.587 174.900 0.020 0.000 1.463 646 G CA -0.650 44.468 45.100 0.029 0.000 0.890 646 G HN 0.202 nan 8.290 nan 0.000 0.534 647 D N -0.079 120.333 120.400 0.020 0.000 2.144 647 D HA -0.037 4.604 4.640 0.000 0.000 0.200 647 D C 0.858 177.166 176.300 0.013 0.000 0.978 647 D CA 1.348 55.356 54.000 0.013 0.000 0.833 647 D CB 0.606 41.414 40.800 0.012 0.000 0.961 647 D HN 0.306 nan 8.370 nan 0.000 0.470 648 I N 0.959 121.539 120.570 0.017 0.000 2.499 648 I HA 0.194 4.364 4.170 0.000 0.000 0.288 648 I C -0.899 175.230 176.117 0.020 0.000 1.048 648 I CA -0.707 60.602 61.300 0.015 0.000 1.062 648 I CB 3.004 41.011 38.000 0.011 0.000 1.238 648 I HN -0.391 nan 8.210 nan 0.000 0.426 649 V N 7.004 126.929 119.914 0.018 0.000 2.407 649 V HA 0.409 4.529 4.120 0.000 0.000 0.291 649 V C -0.448 175.656 176.094 0.018 0.000 1.018 649 V CA -0.563 61.749 62.300 0.020 0.000 0.842 649 V CB 1.767 33.601 31.823 0.018 0.000 0.996 649 V HN 0.362 nan 8.190 nan 0.000 0.426 650 L N 5.589 126.824 121.223 0.020 0.000 2.295 650 L HA 0.479 4.819 4.340 0.000 0.000 0.285 650 L C 1.067 177.947 176.870 0.016 0.000 1.035 650 L CA 0.013 54.864 54.840 0.018 0.000 0.806 650 L CB 1.367 43.439 42.059 0.022 0.000 1.214 650 L HN 0.385 nan 8.230 nan 0.000 0.426 651 I N 0.952 121.530 120.570 0.012 0.000 2.193 651 I HA -0.040 4.130 4.170 0.000 0.000 0.240 651 I C 1.313 177.435 176.117 0.009 0.000 1.084 651 I CA 0.887 62.193 61.300 0.010 0.000 1.365 651 I CB -0.615 37.389 38.000 0.007 0.000 1.064 651 I HN 0.642 nan 8.210 nan 0.000 0.410 652 R N 2.043 122.548 120.500 0.008 0.000 2.738 652 R HA -0.023 4.317 4.340 0.000 0.000 0.268 652 R C 0.970 177.273 176.300 0.006 0.000 1.062 652 R CA 0.211 56.314 56.100 0.005 0.000 1.158 652 R CB 0.310 30.612 30.300 0.003 0.000 1.046 652 R HN 0.272 nan 8.270 nan 0.000 0.493 653 D N -0.780 119.620 120.400 -0.000 0.000 2.350 653 D HA -0.092 4.549 4.640 0.000 0.000 0.213 653 D C -0.016 176.277 176.300 -0.011 0.000 1.031 653 D CA 0.023 54.021 54.000 -0.003 0.000 0.861 653 D CB -0.043 40.751 40.800 -0.009 0.000 0.926 653 D HN 0.309 nan 8.370 nan 0.000 0.520 654 D N 1.017 121.411 120.400 -0.009 0.000 2.450 654 D HA -0.042 4.598 4.640 0.000 0.000 0.247 654 D C 1.334 177.629 176.300 -0.008 0.000 1.162 654 D CA -0.051 53.939 54.000 -0.016 0.000 0.879 654 D CB 1.004 41.798 40.800 -0.010 0.000 1.163 654 D HN 0.094 nan 8.370 nan 0.000 0.472 655 L N 3.872 125.079 121.223 -0.027 0.000 2.291 655 L HA -0.040 4.300 4.340 0.000 0.000 0.214 655 L C 2.468 179.356 176.870 0.029 0.000 1.120 655 L CA 0.371 55.208 54.840 -0.004 0.000 0.799 655 L CB -0.128 41.868 42.059 -0.104 0.000 0.925 655 L HN 0.339 nan 8.230 nan 0.000 0.446 656 R N 0.210 120.714 120.500 0.007 0.000 2.152 656 R HA -0.158 4.183 4.340 0.000 0.000 0.232 656 R C 1.679 177.995 176.300 0.026 0.000 1.117 656 R CA 1.313 57.423 56.100 0.017 0.000 0.981 656 R CB -0.183 30.119 30.300 0.003 0.000 0.870 656 R HN 0.333 nan 8.270 nan 0.000 0.451 657 D N -0.330 120.085 120.400 0.023 0.000 2.144 657 D HA -0.122 4.518 4.640 0.000 0.000 0.199 657 D C 1.816 178.136 176.300 0.032 0.000 0.984 657 D CA 0.948 54.962 54.000 0.023 0.000 0.834 657 D CB -0.149 40.662 40.800 0.019 0.000 0.955 657 D HN 0.007 nan 8.370 nan 0.000 0.465 658 V N 0.575 120.520 119.914 0.052 0.000 2.343 658 V HA -0.205 3.915 4.120 0.000 0.000 0.247 658 V C 2.588 178.710 176.094 0.047 0.000 1.051 658 V CA 1.069 63.403 62.300 0.057 0.000 1.036 658 V CB -0.473 31.416 31.823 0.111 0.000 0.654 658 V HN 0.082 nan 8.190 nan 0.000 0.451 659 V N 0.376 120.328 119.914 0.063 0.000 2.407 659 V HA -0.239 3.882 4.120 0.000 0.000 0.248 659 V C 2.666 178.777 176.094 0.027 0.000 1.055 659 V CA 1.986 64.316 62.300 0.050 0.000 1.049 659 V CB -1.180 30.677 31.823 0.058 0.000 0.662 659 V HN 0.553 nan 8.190 nan 0.000 0.455 660 A N 0.079 122.913 122.820 0.023 0.000 1.873 660 A HA -0.019 4.301 4.320 0.000 0.000 0.215 660 A C 2.454 180.045 177.584 0.012 0.000 1.186 660 A CA 1.830 53.877 52.037 0.015 0.000 0.616 660 A CB -0.818 18.189 19.000 0.013 0.000 0.823 660 A HN 0.545 nan 8.150 nan 0.000 0.442 661 A N 0.034 122.862 122.820 0.013 0.000 1.908 661 A HA -0.140 4.181 4.320 0.000 0.000 0.218 661 A C 2.140 179.727 177.584 0.005 0.000 1.181 661 A CA 1.667 53.709 52.037 0.009 0.000 0.627 661 A CB -0.628 18.377 19.000 0.009 0.000 0.818 661 A HN 0.505 nan 8.150 nan 0.000 0.445 662 I N -1.187 119.385 120.570 0.004 0.000 2.202 662 I HA -0.276 3.894 4.170 0.000 0.000 0.242 662 I C 2.796 178.914 176.117 0.002 0.000 1.091 662 I CA 1.750 63.049 61.300 -0.001 0.000 1.368 662 I CB -0.342 37.654 38.000 -0.007 0.000 1.058 662 I HN 0.467 nan 8.210 nan 0.000 0.410 663 Q N 0.420 120.223 119.800 0.006 0.000 2.226 663 Q HA -0.233 4.108 4.340 0.000 0.000 0.204 663 Q C 2.099 178.101 176.000 0.004 0.000 0.975 663 Q CA 1.318 57.124 55.803 0.006 0.000 0.866 663 Q CB 0.015 28.758 28.738 0.009 0.000 0.915 663 Q HN 0.348 nan 8.270 nan 0.000 0.440 664 L N -0.437 120.788 121.223 0.004 0.000 2.291 664 L HA -0.010 4.331 4.340 0.000 0.000 0.214 664 L C 1.857 178.729 176.870 0.002 0.000 1.120 664 L CA 1.468 56.310 54.840 0.004 0.000 0.799 664 L CB -0.323 41.738 42.059 0.004 0.000 0.925 664 L HN 0.041 nan 8.230 nan 0.000 0.446 665 S N -0.478 115.223 115.700 0.002 0.000 2.357 665 S HA -0.073 4.397 4.470 0.000 0.000 0.221 665 S C 1.967 176.567 174.600 0.000 0.000 1.031 665 S CA 0.860 59.061 58.200 0.001 0.000 0.982 665 S CB -0.158 63.041 63.200 -0.001 0.000 0.853 665 S HN 0.446 nan 8.310 nan 0.000 0.458 666 R N 0.960 121.460 120.500 0.000 0.000 2.105 666 R HA -0.092 4.248 4.340 0.000 0.000 0.239 666 R C 2.282 178.582 176.300 0.001 0.000 1.135 666 R CA 1.270 57.370 56.100 0.001 0.000 0.967 666 R CB -0.176 30.124 30.300 0.001 0.000 0.861 666 R HN 0.118 nan 8.270 nan 0.000 0.442 667 K N 0.598 120.999 120.400 0.002 0.000 1.991 667 K HA -0.054 4.266 4.320 0.000 0.000 0.207 667 K C 1.027 177.628 176.600 0.002 0.000 1.045 667 K CA 1.518 57.806 56.287 0.002 0.000 0.937 667 K CB -0.539 31.962 32.500 0.002 0.000 0.720 667 K HN 0.241 nan 8.250 nan 0.000 0.438 668 T N 0.000 114.555 114.554 0.002 0.000 3.816 668 T HA 0.000 4.350 4.350 0.000 0.000 0.228 668 T CA 0.000 62.101 62.100 0.001 0.000 1.349 668 T CB 0.000 68.869 68.868 0.002 0.000 0.612 668 T HN 0.000 nan 8.240 nan 0.000 0.658