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 1gc4_1_B DATA FIRST_RESID 501 DATA SEQUENCE MRGLSRRVQA MKPDAVVAVN AKALELRRQG VDLVALTAGE PDFDTPEHVK DATA SEQUENCE EAARRALAQG KTKYAPPAGI PELREALAEK FRRENGLSVT PEETIVTVGG DATA SEQUENCE SQALFNLFQA ILDPGDEVIV LSPYWVSYPE MVRFAGGVVV EVETLPEEGF DATA SEQUENCE VPDPERVRRA ITPRTKALVV NSPNNPTGAV YPKEVLEALA RLAVEHDFYL DATA SEQUENCE VSDEIYEHLL YEGEHFSPGR VAPEHTLTVN GAAKAFAMTG WRIGYACGPK DATA SEQUENCE EVIKAMASVS RQSTTSPDTI AQWATLEALT NQEASRAFVE MAREAYRRRR DATA SEQUENCE DLLLEGLTAL GLKAVRPSGA FYVLMDTSPI APDEVRAAER LLEAGVAVVP DATA SEQUENCE GTDFAAFGHV RLSYATSEEN LRKALERFAR VL 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 501 M HA 0.000 nan 4.480 nan 0.000 0.227 501 M C 0.000 176.301 176.300 0.001 0.000 1.140 501 M CA 0.000 55.300 55.300 0.001 0.000 0.988 501 M CB 0.000 32.600 32.600 0.000 0.000 1.302 502 R N 0.108 120.609 120.500 0.002 0.000 2.747 502 R HA 0.801 5.137 4.340 -0.005 0.000 0.278 502 R C 0.004 176.306 176.300 0.003 0.000 1.153 502 R CA 0.451 56.553 56.100 0.003 0.000 1.206 502 R CB 0.360 30.662 30.300 0.004 0.000 1.161 502 R HN 1.025 nan 8.270 nan 0.000 0.589 503 G N -0.132 108.671 108.800 0.005 0.000 2.465 503 G HA2 -0.015 3.941 3.960 -0.005 0.000 0.681 503 G HA3 -0.015 3.941 3.960 -0.005 0.000 0.681 503 G C -1.418 173.487 174.900 0.008 0.000 1.340 503 G CA -1.132 43.972 45.100 0.006 0.000 0.884 503 G HN 0.285 nan 8.290 nan 0.000 0.650 504 L N 1.284 122.513 121.223 0.011 0.000 2.453 504 L HA 0.602 4.939 4.340 -0.005 0.000 0.261 504 L C 1.739 178.614 176.870 0.010 0.000 1.179 504 L CA 0.293 55.143 54.840 0.016 0.000 0.813 504 L CB 0.987 43.059 42.059 0.023 0.000 1.110 504 L HN 1.052 nan 8.230 nan 0.000 0.466 505 S N 1.339 117.046 115.700 0.010 0.000 2.634 505 S HA 0.207 4.673 4.470 -0.005 0.000 0.254 505 S C 0.707 175.299 174.600 -0.012 0.000 1.299 505 S CA -0.262 57.933 58.200 -0.009 0.000 0.974 505 S CB 0.296 63.483 63.200 -0.021 0.000 1.001 505 S HN 0.645 nan 8.310 nan 0.000 0.584 506 R N -0.389 120.089 120.500 -0.036 0.000 2.472 506 R HA 0.319 4.655 4.340 -0.005 0.000 0.279 506 R C 1.657 177.926 176.300 -0.052 0.000 0.953 506 R CA -0.112 55.969 56.100 -0.033 0.000 1.088 506 R CB -0.300 29.980 30.300 -0.033 0.000 1.197 506 R HN 0.780 nan 8.270 nan 0.000 0.536 507 R N -0.620 119.820 120.500 -0.099 0.000 2.254 507 R HA 0.205 4.542 4.340 -0.005 0.000 0.193 507 R C 1.272 177.577 176.300 0.009 0.000 0.929 507 R CA 0.264 56.252 56.100 -0.188 0.000 1.038 507 R CB 0.021 30.011 30.300 -0.516 0.000 1.009 507 R HN 0.091 nan 8.270 nan 0.000 0.512 508 V N 0.586 120.568 119.914 0.114 0.000 3.590 508 V HA 0.073 4.190 4.120 -0.005 0.000 0.265 508 V C 1.575 177.753 176.094 0.140 0.000 1.239 508 V CA 0.856 63.331 62.300 0.292 0.000 1.117 508 V CB 0.419 32.398 31.823 0.260 0.000 0.818 508 V HN 0.395 nan 8.190 nan 0.000 0.451 509 Q N -0.578 119.268 119.800 0.076 0.000 2.354 509 Q HA 0.158 4.495 4.340 -0.005 0.000 0.203 509 Q C 1.943 177.967 176.000 0.039 0.000 0.933 509 Q CA 1.017 56.847 55.803 0.045 0.000 0.901 509 Q CB 0.193 28.944 28.738 0.022 0.000 1.007 509 Q HN 0.677 nan 8.270 nan 0.000 0.495 510 A N 0.535 123.381 122.820 0.044 0.000 2.238 510 A HA 0.148 4.465 4.320 -0.005 0.000 0.210 510 A C 0.984 178.595 177.584 0.046 0.000 1.179 510 A CA -0.296 51.761 52.037 0.033 0.000 0.827 510 A CB -0.203 18.806 19.000 0.015 0.000 0.856 510 A HN 0.405 nan 8.150 nan 0.000 0.488 511 M N -0.268 119.379 119.600 0.079 0.000 2.228 511 M HA 0.358 4.834 4.480 -0.005 0.000 0.351 511 M C -0.306 176.004 176.300 0.017 0.000 1.233 511 M CA 0.166 55.504 55.300 0.063 0.000 1.129 511 M CB 0.361 33.021 32.600 0.100 0.000 1.604 511 M HN -0.066 nan 8.290 nan 0.000 0.457 512 K N 3.008 123.401 120.400 -0.011 0.000 2.185 512 K HA 0.472 4.789 4.320 -0.005 0.000 0.271 512 K C -2.396 174.176 176.600 -0.047 0.000 1.013 512 K CA -1.484 54.788 56.287 -0.026 0.000 0.943 512 K CB 0.783 33.262 32.500 -0.035 0.000 0.998 512 K HN 0.445 nan 8.250 nan 0.000 0.468 513 P HA 0.040 nan 4.420 nan 0.000 0.272 513 P C -1.140 176.117 177.300 -0.072 0.000 1.230 513 P CA -0.236 62.837 63.100 -0.045 0.000 0.788 513 P CB 0.498 32.184 31.700 -0.023 0.000 0.949 514 D N -0.144 120.214 120.400 -0.071 0.000 2.351 514 D HA 0.285 4.922 4.640 -0.005 0.000 0.251 514 D C 1.041 177.313 176.300 -0.048 0.000 1.137 514 D CA 0.114 54.062 54.000 -0.087 0.000 0.879 514 D CB 0.841 41.602 40.800 -0.065 0.000 1.181 514 D HN 0.248 nan 8.370 nan 0.000 0.448 515 A N 2.892 125.673 122.820 -0.064 0.000 1.897 515 A HA -0.102 4.214 4.320 -0.005 0.000 0.215 515 A C 2.084 179.701 177.584 0.055 0.000 1.181 515 A CA 1.309 53.348 52.037 0.003 0.000 0.620 515 A CB -0.666 18.344 19.000 0.017 0.000 0.821 515 A HN 0.513 nan 8.150 nan 0.000 0.443 516 V N -0.476 119.478 119.914 0.068 0.000 2.270 516 V HA -0.172 3.945 4.120 -0.005 0.000 0.245 516 V C 2.186 178.326 176.094 0.076 0.000 1.043 516 V CA 2.611 64.980 62.300 0.115 0.000 1.014 516 V CB -0.828 31.099 31.823 0.173 0.000 0.645 516 V HN 0.245 nan 8.190 nan 0.000 0.447 517 V N 1.055 120.998 119.914 0.048 0.000 2.324 517 V HA -0.247 3.870 4.120 -0.005 0.000 0.250 517 V C 3.050 179.161 176.094 0.029 0.000 1.060 517 V CA 2.448 64.768 62.300 0.033 0.000 1.042 517 V CB -1.452 30.378 31.823 0.011 0.000 0.650 517 V HN 0.742 nan 8.190 nan 0.000 0.450 518 A N -0.609 122.226 122.820 0.025 0.000 1.898 518 A HA -0.142 4.175 4.320 -0.005 0.000 0.216 518 A C 2.369 179.974 177.584 0.035 0.000 1.181 518 A CA 1.985 54.037 52.037 0.025 0.000 0.620 518 A CB -0.586 18.426 19.000 0.020 0.000 0.819 518 A HN 0.342 nan 8.150 nan 0.000 0.442 519 V N 0.718 120.661 119.914 0.049 0.000 2.453 519 V HA -0.207 3.910 4.120 -0.005 0.000 0.247 519 V C 2.403 178.528 176.094 0.051 0.000 1.048 519 V CA 1.939 64.272 62.300 0.055 0.000 1.049 519 V CB -0.904 30.963 31.823 0.074 0.000 0.672 519 V HN 0.548 nan 8.190 nan 0.000 0.457 520 N N 0.696 119.427 118.700 0.052 0.000 2.025 520 N HA -0.165 4.571 4.740 -0.005 0.000 0.194 520 N C 1.985 177.515 175.510 0.034 0.000 1.044 520 N CA 1.904 54.981 53.050 0.045 0.000 0.851 520 N CB -0.543 37.973 38.487 0.048 0.000 1.036 520 N HN 0.432 nan 8.380 nan 0.000 0.422 521 A N 1.842 124.679 122.820 0.029 0.000 1.903 521 A HA -0.224 4.092 4.320 -0.005 0.000 0.219 521 A C 2.229 179.827 177.584 0.022 0.000 1.191 521 A CA 1.613 53.663 52.037 0.022 0.000 0.638 521 A CB -0.480 18.531 19.000 0.018 0.000 0.823 521 A HN 0.164 nan 8.150 nan 0.000 0.451 522 K N -0.481 119.934 120.400 0.026 0.000 1.978 522 K HA -0.111 4.205 4.320 -0.005 0.000 0.214 522 K C 2.393 179.008 176.600 0.026 0.000 1.049 522 K CA 1.541 57.843 56.287 0.026 0.000 0.939 522 K CB -1.100 31.418 32.500 0.030 0.000 0.721 522 K HN 0.438 nan 8.250 nan 0.000 0.441 523 A N 2.052 124.890 122.820 0.031 0.000 1.869 523 A HA -0.238 4.079 4.320 -0.005 0.000 0.218 523 A C 2.411 180.009 177.584 0.024 0.000 1.203 523 A CA 1.994 54.049 52.037 0.030 0.000 0.638 523 A CB -1.041 17.980 19.000 0.035 0.000 0.831 523 A HN 0.337 nan 8.150 nan 0.000 0.450 524 L N -0.267 120.969 121.223 0.022 0.000 1.963 524 L HA -0.324 4.012 4.340 -0.005 0.000 0.220 524 L C 2.912 179.791 176.870 0.015 0.000 1.076 524 L CA 2.714 57.564 54.840 0.017 0.000 0.772 524 L CB -0.671 41.398 42.059 0.016 0.000 0.892 524 L HN 0.834 nan 8.230 nan 0.000 0.435 525 E N -0.397 119.812 120.200 0.015 0.000 2.147 525 E HA -0.290 4.057 4.350 -0.005 0.000 0.199 525 E C 2.084 178.692 176.600 0.013 0.000 1.005 525 E CA 1.504 57.911 56.400 0.013 0.000 0.810 525 E CB -0.154 29.553 29.700 0.013 0.000 0.736 525 E HN 0.374 nan 8.360 nan 0.000 0.460 526 L N 0.971 122.203 121.223 0.016 0.000 2.072 526 L HA -0.019 4.318 4.340 -0.005 0.000 0.205 526 L C 2.621 179.499 176.870 0.014 0.000 1.079 526 L CA 1.560 56.409 54.840 0.016 0.000 0.752 526 L CB -1.328 40.742 42.059 0.019 0.000 0.906 526 L HN 0.173 nan 8.230 nan 0.000 0.436 527 R N -0.540 119.968 120.500 0.014 0.000 2.159 527 R HA -0.138 4.199 4.340 -0.005 0.000 0.237 527 R C 2.147 178.452 176.300 0.009 0.000 1.131 527 R CA 0.938 57.045 56.100 0.011 0.000 0.982 527 R CB -0.170 30.136 30.300 0.011 0.000 0.868 527 R HN 0.234 nan 8.270 nan 0.000 0.453 528 R N 0.755 121.261 120.500 0.010 0.000 2.310 528 R HA 0.008 4.345 4.340 -0.005 0.000 0.202 528 R C -0.099 176.205 176.300 0.008 0.000 0.933 528 R CA 0.404 56.509 56.100 0.008 0.000 1.054 528 R CB 0.529 30.834 30.300 0.008 0.000 0.985 528 R HN 0.225 nan 8.270 nan 0.000 0.489 529 Q N -0.288 119.518 119.800 0.009 0.000 2.965 529 Q HA 0.263 4.600 4.340 -0.005 0.000 0.288 529 Q C 0.269 176.275 176.000 0.009 0.000 0.974 529 Q CA 0.055 55.863 55.803 0.009 0.000 0.849 529 Q CB 1.553 30.297 28.738 0.009 0.000 1.280 529 Q HN 0.285 nan 8.270 nan 0.000 0.441 530 G N 0.943 109.747 108.800 0.008 0.000 2.595 530 G HA2 -0.403 3.553 3.960 -0.005 0.000 0.297 530 G HA3 -0.403 3.553 3.960 -0.005 0.000 0.297 530 G C 0.074 174.980 174.900 0.009 0.000 1.181 530 G CA -0.130 44.974 45.100 0.008 0.000 0.963 530 G HN 0.859 nan 8.290 nan 0.000 0.541 531 V N 1.903 121.823 119.914 0.010 0.000 4.492 531 V HA -0.069 4.047 4.120 -0.005 0.000 0.478 531 V C 0.420 176.521 176.094 0.012 0.000 0.803 531 V CA 1.804 64.112 62.300 0.013 0.000 1.847 531 V CB -0.704 31.128 31.823 0.015 0.000 2.145 531 V HN 1.414 nan 8.190 nan 0.000 0.499 532 D N 6.147 126.554 120.400 0.011 0.000 2.441 532 D HA 0.527 5.164 4.640 -0.005 0.000 0.231 532 D C -0.514 175.794 176.300 0.013 0.000 1.073 532 D CA -0.821 53.185 54.000 0.009 0.000 0.850 532 D CB 1.765 42.569 40.800 0.005 0.000 1.062 532 D HN 0.608 nan 8.370 nan 0.000 0.524 533 L N 0.652 121.884 121.223 0.016 0.000 2.343 533 L HA 0.490 4.827 4.340 -0.005 0.000 0.278 533 L C -0.506 176.376 176.870 0.019 0.000 0.996 533 L CA -1.206 53.648 54.840 0.023 0.000 0.831 533 L CB 1.568 43.646 42.059 0.031 0.000 1.232 533 L HN 0.034 nan 8.230 nan 0.000 0.413 534 V N 2.302 122.224 119.914 0.014 0.000 2.493 534 V HA 0.462 4.578 4.120 -0.005 0.000 0.292 534 V C 1.049 177.155 176.094 0.020 0.000 1.016 534 V CA 0.268 62.569 62.300 0.001 0.000 1.097 534 V CB 0.270 32.078 31.823 -0.024 0.000 0.947 534 V HN 0.995 nan 8.190 nan 0.000 0.479 535 A N 6.327 129.156 122.820 0.016 0.000 2.316 535 A HA 0.713 5.030 4.320 -0.005 0.000 0.324 535 A C 0.095 177.696 177.584 0.029 0.000 1.375 535 A CA -0.609 51.446 52.037 0.031 0.000 0.882 535 A CB 0.162 19.180 19.000 0.030 0.000 1.152 535 A HN 0.909 nan 8.150 nan 0.000 0.512 536 L N 2.695 123.949 121.223 0.052 0.000 2.888 536 L HA 0.182 4.518 4.340 -0.005 0.000 0.237 536 L C 1.642 178.558 176.870 0.075 0.000 1.288 536 L CA 0.288 55.160 54.840 0.053 0.000 1.110 536 L CB -1.153 40.955 42.059 0.083 0.000 1.441 536 L HN 0.738 nan 8.230 nan 0.000 0.474 537 T N -2.176 112.420 114.554 0.071 0.000 2.764 537 T HA 0.234 4.581 4.350 -0.005 0.000 0.243 537 T C 1.098 175.875 174.700 0.128 0.000 1.065 537 T CA 0.398 62.556 62.100 0.096 0.000 1.219 537 T CB -0.230 68.690 68.868 0.088 0.000 0.918 537 T HN 0.325 nan 8.240 nan 0.000 0.409 538 A N 1.267 124.151 122.820 0.107 0.000 2.445 538 A HA 0.550 4.867 4.320 -0.005 0.000 0.242 538 A C 1.114 178.792 177.584 0.157 0.000 1.075 538 A CA -0.108 52.011 52.037 0.138 0.000 0.777 538 A CB -0.324 18.734 19.000 0.098 0.000 1.013 538 A HN 0.824 nan 8.150 nan 0.000 0.493 539 G N 1.493 110.471 108.800 0.297 0.000 3.316 539 G HA2 0.454 4.411 3.960 -0.005 0.000 0.255 539 G HA3 0.454 4.411 3.960 -0.005 0.000 0.255 539 G C -0.024 175.019 174.900 0.239 0.000 0.880 539 G CA 0.130 45.490 45.100 0.433 0.000 1.956 539 G HN 0.891 nan 8.290 nan 0.000 0.634 540 E N 0.702 120.875 120.200 -0.045 0.000 2.275 540 E HA 0.500 4.847 4.350 -0.005 0.000 0.270 540 E C -2.918 173.548 176.600 -0.223 0.000 0.882 540 E CA -2.193 54.178 56.400 -0.049 0.000 0.758 540 E CB 1.995 31.720 29.700 0.042 0.000 1.195 540 E HN -0.035 nan 8.360 nan 0.000 0.419 541 P HA -0.082 nan 4.420 nan 0.000 0.271 541 P C -0.097 177.177 177.300 -0.043 0.000 1.228 541 P CA 0.169 63.231 63.100 -0.064 0.000 0.797 541 P CB 0.521 32.408 31.700 0.311 0.000 0.914 542 D N -0.486 119.845 120.400 -0.114 0.000 2.423 542 D HA -0.004 4.633 4.640 -0.005 0.000 0.212 542 D C 0.505 176.768 176.300 -0.062 0.000 1.060 542 D CA 0.183 54.095 54.000 -0.146 0.000 0.872 542 D CB -0.539 40.102 40.800 -0.265 0.000 1.012 542 D HN 0.278 nan 8.370 nan 0.000 0.503 543 F N 1.544 121.577 119.950 0.139 0.000 2.589 543 F HA 0.147 4.669 4.527 -0.007 0.000 0.352 543 F C 1.066 176.979 175.800 0.188 0.000 1.168 543 F CA -0.239 57.874 58.000 0.188 0.000 1.353 543 F CB 0.455 39.630 39.000 0.292 0.000 1.116 543 F HN -0.218 nan 8.300 nan 0.000 0.608 544 D N 0.639 121.265 120.400 0.377 0.000 2.168 544 D HA 0.083 4.720 4.640 -0.005 0.000 0.246 544 D C -0.356 176.039 176.300 0.159 0.000 1.050 544 D CA -0.373 53.765 54.000 0.230 0.000 0.857 544 D CB 1.336 42.238 40.800 0.170 0.000 1.169 544 D HN 0.475 nan 8.370 nan 0.000 0.453 545 T N 3.393 118.004 114.554 0.095 0.000 2.765 545 T HA 0.060 4.407 4.350 -0.005 0.000 0.275 545 T C -2.149 172.439 174.700 -0.186 0.000 1.007 545 T CA -0.843 61.203 62.100 -0.090 0.000 1.175 545 T CB 0.095 68.912 68.868 -0.086 0.000 0.993 545 T HN 0.210 nan 8.240 nan 0.000 0.510 546 P HA -0.021 nan 4.420 nan 0.000 0.265 546 P C 0.945 178.169 177.300 -0.126 0.000 1.167 546 P CA 0.005 62.934 63.100 -0.284 0.000 0.760 546 P CB 0.461 31.969 31.700 -0.320 0.000 0.783 547 E N 2.094 122.290 120.200 -0.005 0.000 2.077 547 E HA -0.227 4.120 4.350 -0.005 0.000 0.193 547 E C 1.803 178.397 176.600 -0.011 0.000 0.989 547 E CA 1.445 57.847 56.400 0.003 0.000 0.800 547 E CB -0.675 29.044 29.700 0.033 0.000 0.746 547 E HN 0.676 nan 8.360 nan 0.000 0.452 548 H N -0.027 118.972 119.070 -0.117 0.000 2.457 548 H HA -0.037 4.515 4.556 -0.007 0.000 0.297 548 H C 2.011 177.245 175.328 -0.156 0.000 1.092 548 H CA 1.094 57.071 56.048 -0.118 0.000 1.309 548 H CB -0.712 28.979 29.762 -0.118 0.000 1.382 548 H HN -0.029 nan 8.280 nan 0.000 0.535 549 V N 1.227 120.681 119.914 -0.767 0.000 2.535 549 V HA -0.130 3.987 4.120 -0.005 0.000 0.246 549 V C 2.578 178.445 176.094 -0.380 0.000 1.045 549 V CA 1.548 63.421 62.300 -0.711 0.000 1.058 549 V CB -0.271 31.035 31.823 -0.860 0.000 0.689 549 V HN 0.316 nan 8.190 nan 0.000 0.461 550 K N -0.573 119.693 120.400 -0.225 0.000 2.097 550 K HA -0.149 4.168 4.320 -0.005 0.000 0.205 550 K C 2.196 178.794 176.600 -0.004 0.000 1.050 550 K CA 1.078 57.347 56.287 -0.031 0.000 0.938 550 K CB -0.144 32.374 32.500 0.031 0.000 0.718 550 K HN 0.311 nan 8.250 nan 0.000 0.442 551 E N 0.809 120.986 120.200 -0.037 0.000 2.058 551 E HA -0.186 4.161 4.350 -0.005 0.000 0.194 551 E C 1.946 178.533 176.600 -0.020 0.000 0.997 551 E CA 1.388 57.777 56.400 -0.018 0.000 0.801 551 E CB -0.166 29.524 29.700 -0.017 0.000 0.746 551 E HN 0.295 nan 8.360 nan 0.000 0.450 552 A N 0.686 123.476 122.820 -0.050 0.000 2.067 552 A HA -0.022 4.294 4.320 -0.005 0.000 0.219 552 A C 2.242 179.840 177.584 0.023 0.000 1.158 552 A CA 1.653 53.672 52.037 -0.031 0.000 0.661 552 A CB -0.265 18.700 19.000 -0.059 0.000 0.801 552 A HN 0.251 nan 8.150 nan 0.000 0.452 553 A N -0.450 122.411 122.820 0.067 0.000 2.072 553 A HA 0.032 4.349 4.320 -0.005 0.000 0.216 553 A C 2.181 179.827 177.584 0.103 0.000 1.156 553 A CA 0.925 53.072 52.037 0.183 0.000 0.701 553 A CB -0.235 19.026 19.000 0.434 0.000 0.816 553 A HN 0.529 nan 8.150 nan 0.000 0.458 554 R N -0.991 119.542 120.500 0.056 0.000 2.080 554 R HA 0.049 4.385 4.340 -0.005 0.000 0.222 554 R C 2.361 178.651 176.300 -0.015 0.000 1.107 554 R CA 1.132 57.245 56.100 0.020 0.000 0.980 554 R CB -0.203 30.106 30.300 0.014 0.000 0.879 554 R HN 0.441 nan 8.270 nan 0.000 0.439 555 R N 0.800 121.283 120.500 -0.029 0.000 2.120 555 R HA -0.079 4.258 4.340 -0.005 0.000 0.234 555 R C 2.067 178.295 176.300 -0.120 0.000 1.123 555 R CA 1.400 57.459 56.100 -0.069 0.000 0.975 555 R CB -0.119 30.140 30.300 -0.069 0.000 0.866 555 R HN 0.215 nan 8.270 nan 0.000 0.446 556 A N 0.600 123.356 122.820 -0.106 0.000 1.855 556 A HA -0.096 4.221 4.320 -0.005 0.000 0.215 556 A C 2.101 179.607 177.584 -0.130 0.000 1.191 556 A CA 1.005 52.930 52.037 -0.187 0.000 0.613 556 A CB -0.545 18.421 19.000 -0.056 0.000 0.829 556 A HN 0.302 nan 8.150 nan 0.000 0.442 557 L N -0.627 120.564 121.223 -0.053 0.000 2.042 557 L HA -0.232 4.104 4.340 -0.005 0.000 0.210 557 L C 3.099 179.932 176.870 -0.061 0.000 1.076 557 L CA 1.162 55.977 54.840 -0.043 0.000 0.749 557 L CB -0.613 41.434 42.059 -0.020 0.000 0.893 557 L HN 0.466 nan 8.230 nan 0.000 0.432 558 A N -0.489 122.292 122.820 -0.065 0.000 1.978 558 A HA -0.228 4.089 4.320 -0.005 0.000 0.220 558 A C 1.979 179.513 177.584 -0.083 0.000 1.170 558 A CA 1.453 53.451 52.037 -0.065 0.000 0.636 558 A CB -0.356 18.608 19.000 -0.060 0.000 0.810 558 A HN 0.550 nan 8.150 nan 0.000 0.448 559 Q N -1.182 118.546 119.800 -0.120 0.000 2.246 559 Q HA 0.329 4.666 4.340 -0.005 0.000 0.202 559 Q C 0.726 176.649 176.000 -0.129 0.000 0.883 559 Q CA 0.141 55.862 55.803 -0.138 0.000 0.952 559 Q CB 0.172 28.789 28.738 -0.202 0.000 1.078 559 Q HN 0.760 nan 8.270 nan 0.000 0.493 560 G N 2.279 111.019 108.800 -0.101 0.000 2.366 560 G HA2 -0.270 3.687 3.960 -0.005 0.000 0.299 560 G HA3 -0.270 3.687 3.960 -0.005 0.000 0.299 560 G C 0.134 174.985 174.900 -0.082 0.000 1.020 560 G CA 0.082 45.135 45.100 -0.077 0.000 1.026 560 G HN 0.160 nan 8.290 nan 0.000 0.512 561 K N 0.724 121.055 120.400 -0.114 0.000 3.226 561 K HA 0.132 4.449 4.320 -0.005 0.000 0.268 561 K C 1.601 178.220 176.600 0.033 0.000 1.217 561 K CA 0.730 56.959 56.287 -0.097 0.000 1.242 561 K CB -0.018 32.280 32.500 -0.337 0.000 1.389 561 K HN 0.614 nan 8.250 nan 0.000 0.406 562 T N -2.356 112.205 114.554 0.012 0.000 3.243 562 T HA 0.199 4.546 4.350 -0.005 0.000 0.264 562 T C 0.498 175.193 174.700 -0.007 0.000 1.000 562 T CA -0.526 61.584 62.100 0.017 0.000 0.901 562 T CB 0.375 69.233 68.868 -0.016 0.000 1.083 562 T HN -0.118 nan 8.240 nan 0.000 0.559 563 K N 0.599 121.010 120.400 0.018 0.000 2.399 563 K HA 0.410 4.727 4.320 -0.005 0.000 0.247 563 K C -0.242 176.386 176.600 0.047 0.000 1.036 563 K CA -0.730 55.542 56.287 -0.024 0.000 0.977 563 K CB 0.308 32.816 32.500 0.014 0.000 1.272 563 K HN 0.156 nan 8.250 nan 0.000 0.501 564 Y N -0.193 120.136 120.300 0.048 0.000 2.330 564 Y HA 0.282 4.830 4.550 -0.004 0.000 0.341 564 Y C 0.636 176.566 175.900 0.052 0.000 1.278 564 Y CA -0.323 57.803 58.100 0.043 0.000 1.453 564 Y CB 0.506 38.984 38.460 0.031 0.000 1.342 564 Y HN 0.560 nan 8.280 nan 0.000 0.590 565 A N 2.198 125.154 122.820 0.226 0.000 2.479 565 A HA 0.739 5.056 4.320 -0.005 0.000 0.296 565 A C -2.804 174.814 177.584 0.058 0.000 1.121 565 A CA -2.108 49.999 52.037 0.117 0.000 0.743 565 A CB 0.946 19.993 19.000 0.079 0.000 1.323 565 A HN 0.498 nan 8.150 nan 0.000 0.415 566 P HA 0.106 nan 4.420 nan 0.000 0.267 566 P C -1.814 175.481 177.300 -0.009 0.000 1.201 566 P CA -0.743 62.359 63.100 0.002 0.000 0.775 566 P CB 0.341 32.040 31.700 -0.001 0.000 0.854 567 P HA -0.154 nan 4.420 nan 0.000 0.222 567 P C 0.668 177.965 177.300 -0.004 0.000 1.147 567 P CA 1.419 64.508 63.100 -0.018 0.000 0.790 567 P CB -0.135 31.550 31.700 -0.025 0.000 0.780 568 A N -0.683 122.134 122.820 -0.005 0.000 2.275 568 A HA 0.507 4.824 4.320 -0.005 0.000 0.212 568 A C 1.049 178.630 177.584 -0.005 0.000 1.201 568 A CA 0.601 52.638 52.037 -0.000 0.000 0.843 568 A CB -0.760 18.239 19.000 -0.002 0.000 0.873 568 A HN 0.381 nan 8.150 nan 0.000 0.492 569 G N -0.133 108.658 108.800 -0.015 0.000 2.675 569 G HA2 0.031 3.988 3.960 -0.005 0.000 0.686 569 G HA3 0.031 3.988 3.960 -0.005 0.000 0.686 569 G C -0.083 174.773 174.900 -0.073 0.000 1.215 569 G CA -0.517 44.558 45.100 -0.041 0.000 0.777 569 G HN 1.457 nan 8.290 nan 0.000 0.638 570 I N -0.047 120.443 120.570 -0.134 0.000 2.845 570 I HA 0.303 4.469 4.170 -0.005 0.000 0.296 570 I C -0.997 175.023 176.117 -0.162 0.000 1.216 570 I CA -1.092 60.102 61.300 -0.177 0.000 1.438 570 I CB 0.691 38.463 38.000 -0.380 0.000 1.342 570 I HN 0.250 nan 8.210 nan 0.000 0.577 571 P HA -0.106 nan 4.420 nan 0.000 0.223 571 P C 0.809 178.047 177.300 -0.104 0.000 1.144 571 P CA 1.318 64.372 63.100 -0.077 0.000 0.783 571 P CB 0.238 31.917 31.700 -0.035 0.000 0.771 572 E N -0.800 119.298 120.200 -0.170 0.000 2.042 572 E HA -0.021 4.325 4.350 -0.005 0.000 0.189 572 E C 1.916 178.389 176.600 -0.212 0.000 0.974 572 E CA 0.535 56.827 56.400 -0.179 0.000 0.806 572 E CB -1.006 28.554 29.700 -0.233 0.000 0.769 572 E HN 0.105 nan 8.360 nan 0.000 0.451 573 L N 0.680 121.724 121.223 -0.299 0.000 2.127 573 L HA -0.185 4.151 4.340 -0.005 0.000 0.211 573 L C 2.382 179.125 176.870 -0.212 0.000 1.089 573 L CA 1.252 55.924 54.840 -0.281 0.000 0.757 573 L CB -0.051 41.826 42.059 -0.304 0.000 0.899 573 L HN 0.081 nan 8.230 nan 0.000 0.434 574 R N -0.132 120.272 120.500 -0.160 0.000 2.115 574 R HA -0.204 4.133 4.340 -0.005 0.000 0.230 574 R C 2.103 178.355 176.300 -0.080 0.000 1.111 574 R CA 1.446 57.488 56.100 -0.097 0.000 0.976 574 R CB 0.007 30.266 30.300 -0.067 0.000 0.870 574 R HN 0.372 nan 8.270 nan 0.000 0.445 575 E N -1.163 118.982 120.200 -0.091 0.000 2.170 575 E HA -0.011 4.336 4.350 -0.005 0.000 0.191 575 E C 1.545 178.094 176.600 -0.085 0.000 0.981 575 E CA 0.697 57.057 56.400 -0.067 0.000 0.830 575 E CB 0.140 29.807 29.700 -0.054 0.000 0.775 575 E HN 0.422 nan 8.360 nan 0.000 0.470 576 A N 0.347 123.089 122.820 -0.129 0.000 2.014 576 A HA -0.079 4.238 4.320 -0.005 0.000 0.218 576 A C 1.889 179.348 177.584 -0.209 0.000 1.163 576 A CA 0.588 52.531 52.037 -0.157 0.000 0.652 576 A CB -0.183 18.704 19.000 -0.188 0.000 0.808 576 A HN 0.205 nan 8.150 nan 0.000 0.449 577 L N -0.589 120.496 121.223 -0.230 0.000 2.141 577 L HA 0.003 4.340 4.340 -0.005 0.000 0.209 577 L C 2.705 179.505 176.870 -0.117 0.000 1.094 577 L CA 1.647 56.310 54.840 -0.295 0.000 0.763 577 L CB -0.692 41.244 42.059 -0.206 0.000 0.908 577 L HN 0.377 nan 8.230 nan 0.000 0.437 578 A N -1.648 121.159 122.820 -0.021 0.000 2.206 578 A HA -0.050 4.267 4.320 -0.005 0.000 0.211 578 A C 2.022 179.624 177.584 0.031 0.000 1.158 578 A CA 0.857 52.930 52.037 0.061 0.000 0.761 578 A CB -0.219 18.804 19.000 0.038 0.000 0.801 578 A HN 0.411 nan 8.150 nan 0.000 0.473 579 E N -0.645 119.531 120.200 -0.039 0.000 2.389 579 E HA -0.016 4.331 4.350 -0.005 0.000 0.199 579 E C 1.684 178.248 176.600 -0.061 0.000 0.978 579 E CA 0.077 56.456 56.400 -0.035 0.000 0.912 579 E CB -0.006 29.664 29.700 -0.050 0.000 0.907 579 E HN 0.563 nan 8.360 nan 0.000 0.494 580 K N 1.072 121.375 120.400 -0.163 0.000 1.973 580 K HA -0.055 4.262 4.320 -0.005 0.000 0.210 580 K C 1.922 178.436 176.600 -0.142 0.000 1.045 580 K CA 0.930 57.079 56.287 -0.229 0.000 0.937 580 K CB -0.355 31.856 32.500 -0.481 0.000 0.721 580 K HN 0.035 nan 8.250 nan 0.000 0.438 581 F N 1.221 121.179 119.950 0.013 0.000 2.287 581 F HA -0.173 4.351 4.527 -0.004 0.000 0.301 581 F C 2.727 178.533 175.800 0.011 0.000 1.069 581 F CA 0.698 58.711 58.000 0.023 0.000 1.372 581 F CB 0.034 39.047 39.000 0.022 0.000 1.056 581 F HN 0.097 nan 8.300 nan 0.000 0.523 582 R N -0.118 120.473 120.500 0.151 0.000 2.048 582 R HA 0.007 4.344 4.340 -0.005 0.000 0.221 582 R C 2.341 178.678 176.300 0.062 0.000 1.174 582 R CA 0.669 56.824 56.100 0.092 0.000 0.971 582 R CB -0.510 29.827 30.300 0.062 0.000 0.863 582 R HN 0.183 nan 8.270 nan 0.000 0.439 583 R N 1.226 121.750 120.500 0.039 0.000 2.075 583 R HA -0.135 4.202 4.340 -0.005 0.000 0.230 583 R C 1.993 178.319 176.300 0.043 0.000 1.140 583 R CA 1.803 57.922 56.100 0.031 0.000 0.928 583 R CB -0.025 30.284 30.300 0.013 0.000 0.834 583 R HN 0.269 nan 8.270 nan 0.000 0.429 584 E N 0.137 120.364 120.200 0.044 0.000 2.004 584 E HA -0.116 4.231 4.350 -0.005 0.000 0.192 584 E C 1.613 178.260 176.600 0.078 0.000 0.987 584 E CA 1.054 57.490 56.400 0.059 0.000 0.822 584 E CB -0.219 29.519 29.700 0.064 0.000 0.779 584 E HN 0.354 nan 8.360 nan 0.000 0.458 585 N N -0.011 118.760 118.700 0.117 0.000 2.609 585 N HA -0.046 4.691 4.740 -0.005 0.000 0.190 585 N C 1.024 176.579 175.510 0.075 0.000 1.157 585 N CA 1.012 54.145 53.050 0.140 0.000 0.918 585 N CB 0.087 38.734 38.487 0.267 0.000 0.978 585 N HN 0.442 nan 8.380 nan 0.000 0.448 586 G N -0.628 108.213 108.800 0.068 0.000 2.228 586 G HA2 -0.311 3.646 3.960 -0.005 0.000 0.270 586 G HA3 -0.311 3.646 3.960 -0.005 0.000 0.270 586 G C 0.127 175.046 174.900 0.031 0.000 0.976 586 G CA 0.309 45.434 45.100 0.041 0.000 0.636 586 G HN 0.213 nan 8.290 nan 0.000 0.542 587 L N 0.606 121.857 121.223 0.047 0.000 2.476 587 L HA 0.569 4.906 4.340 -0.005 0.000 0.264 587 L C 0.990 177.890 176.870 0.049 0.000 1.224 587 L CA 0.364 55.222 54.840 0.031 0.000 0.821 587 L CB 1.118 43.200 42.059 0.039 0.000 1.101 587 L HN 0.078 nan 8.230 nan 0.000 0.488 588 S N 0.290 116.008 115.700 0.031 0.000 2.259 588 S HA 0.501 4.968 4.470 -0.005 0.000 0.181 588 S C -0.596 174.021 174.600 0.029 0.000 1.589 588 S CA -0.582 57.639 58.200 0.034 0.000 1.234 588 S CB 0.680 63.896 63.200 0.026 0.000 1.119 588 S HN 0.404 nan 8.310 nan 0.000 0.458 589 V N 0.685 120.626 119.914 0.045 0.000 2.815 589 V HA 0.888 5.005 4.120 -0.005 0.000 0.314 589 V C 0.079 176.199 176.094 0.043 0.000 1.064 589 V CA -0.858 61.464 62.300 0.037 0.000 0.952 589 V CB 1.545 33.393 31.823 0.042 0.000 1.020 589 V HN 0.563 nan 8.190 nan 0.000 0.439 590 T N 0.467 115.039 114.554 0.030 0.000 2.944 590 T HA 0.543 4.890 4.350 -0.005 0.000 0.284 590 T C -2.099 172.618 174.700 0.029 0.000 1.010 590 T CA -1.921 60.194 62.100 0.025 0.000 1.025 590 T CB 1.417 70.294 68.868 0.015 0.000 1.079 590 T HN 0.501 nan 8.240 nan 0.000 0.516 591 P HA -0.098 nan 4.420 nan 0.000 0.218 591 P C 1.053 178.362 177.300 0.016 0.000 1.146 591 P CA 0.941 64.051 63.100 0.018 0.000 0.813 591 P CB 0.026 31.726 31.700 0.001 0.000 0.778 592 E N -0.235 119.972 120.200 0.011 0.000 2.265 592 E HA -0.155 4.192 4.350 -0.005 0.000 0.196 592 E C 0.987 177.592 176.600 0.008 0.000 0.996 592 E CA 0.911 57.315 56.400 0.007 0.000 0.832 592 E CB -0.681 29.022 29.700 0.005 0.000 0.756 592 E HN 0.506 nan 8.360 nan 0.000 0.491 593 E N 0.082 120.289 120.200 0.012 0.000 2.423 593 E HA 0.131 4.478 4.350 -0.005 0.000 0.198 593 E C -0.346 176.262 176.600 0.014 0.000 1.038 593 E CA 0.036 56.438 56.400 0.004 0.000 1.011 593 E CB 0.590 30.288 29.700 -0.003 0.000 1.118 593 E HN -0.026 nan 8.360 nan 0.000 0.451 594 T N 1.289 115.866 114.554 0.039 0.000 2.924 594 T HA 0.650 4.997 4.350 -0.005 0.000 0.291 594 T C -0.569 174.169 174.700 0.064 0.000 1.045 594 T CA -0.595 61.556 62.100 0.085 0.000 1.015 594 T CB 2.076 71.006 68.868 0.102 0.000 1.103 594 T HN 0.116 nan 8.240 nan 0.000 0.496 595 I N 1.179 121.809 120.570 0.099 0.000 2.743 595 I HA 0.503 4.669 4.170 -0.005 0.000 0.292 595 I C -1.768 174.419 176.117 0.117 0.000 1.343 595 I CA -0.977 60.368 61.300 0.074 0.000 1.038 595 I CB 1.487 39.512 38.000 0.043 0.000 1.311 595 I HN 0.428 nan 8.210 nan 0.000 0.426 596 V N 5.125 125.088 119.914 0.082 0.000 2.394 596 V HA 0.678 4.795 4.120 -0.005 0.000 0.282 596 V C 0.365 176.508 176.094 0.081 0.000 1.031 596 V CA -0.208 62.155 62.300 0.105 0.000 0.881 596 V CB 0.970 32.823 31.823 0.050 0.000 0.982 596 V HN 0.823 nan 8.190 nan 0.000 0.451 597 T N 0.604 115.213 114.554 0.091 0.000 2.907 597 T HA 0.557 4.903 4.350 -0.005 0.000 0.290 597 T C -0.327 174.404 174.700 0.051 0.000 1.066 597 T CA -0.735 61.400 62.100 0.059 0.000 1.012 597 T CB 1.849 70.745 68.868 0.048 0.000 1.184 597 T HN 0.300 nan 8.240 nan 0.000 0.522 598 V N 2.575 122.511 119.914 0.037 0.000 2.054 598 V HA 0.536 4.653 4.120 -0.005 0.000 0.243 598 V C 1.430 177.534 176.094 0.016 0.000 1.480 598 V CA 0.815 63.132 62.300 0.029 0.000 1.440 598 V CB -1.417 30.413 31.823 0.012 0.000 1.489 598 V HN 1.480 nan 8.190 nan 0.000 0.502 599 G N 3.364 112.173 108.800 0.014 0.000 2.710 599 G HA2 0.032 3.989 3.960 -0.005 0.000 0.668 599 G HA3 0.032 3.989 3.960 -0.005 0.000 0.668 599 G C 0.654 175.525 174.900 -0.049 0.000 1.320 599 G CA -0.260 44.829 45.100 -0.018 0.000 0.860 599 G HN 0.844 nan 8.290 nan 0.000 0.538 600 G N -0.678 108.067 108.800 -0.092 0.000 2.421 600 G HA2 0.138 4.095 3.960 -0.005 0.000 0.217 600 G HA3 0.138 4.095 3.960 -0.005 0.000 0.217 600 G C 2.108 177.000 174.900 -0.013 0.000 1.143 600 G CA 2.082 47.120 45.100 -0.104 0.000 0.784 600 G HN 1.410 nan 8.290 nan 0.000 0.541 601 S N 0.436 116.152 115.700 0.027 0.000 2.365 601 S HA -0.183 4.284 4.470 -0.005 0.000 0.225 601 S C 2.266 176.932 174.600 0.110 0.000 1.039 601 S CA 1.266 59.536 58.200 0.118 0.000 1.033 601 S CB -0.325 62.935 63.200 0.101 0.000 0.887 601 S HN 0.388 nan 8.310 nan 0.000 0.447 602 Q N 0.567 120.402 119.800 0.059 0.000 2.084 602 Q HA -0.054 4.283 4.340 -0.005 0.000 0.202 602 Q C 2.515 178.572 176.000 0.095 0.000 0.978 602 Q CA 1.413 57.266 55.803 0.083 0.000 0.844 602 Q CB -0.409 28.353 28.738 0.041 0.000 0.898 602 Q HN 0.599 nan 8.270 nan 0.000 0.426 603 A N 0.300 123.144 122.820 0.040 0.000 2.070 603 A HA -0.132 4.184 4.320 -0.005 0.000 0.220 603 A C 1.992 179.544 177.584 -0.053 0.000 1.159 603 A CA 0.971 53.009 52.037 0.001 0.000 0.656 603 A CB -0.350 18.644 19.000 -0.010 0.000 0.800 603 A HN 0.295 nan 8.150 nan 0.000 0.453 604 L N -2.989 118.215 121.223 -0.033 0.000 2.145 604 L HA 0.070 4.406 4.340 -0.005 0.000 0.201 604 L C 2.322 179.079 176.870 -0.188 0.000 1.075 604 L CA 0.844 55.571 54.840 -0.189 0.000 0.773 604 L CB -0.483 41.568 42.059 -0.013 0.000 0.936 604 L HN 0.433 nan 8.230 nan 0.000 0.451 605 F N 1.443 121.355 119.950 -0.064 0.000 2.161 605 F HA -0.247 4.277 4.527 -0.005 0.000 0.300 605 F C 2.173 177.987 175.800 0.023 0.000 1.089 605 F CA 1.656 59.672 58.000 0.027 0.000 1.282 605 F CB -0.084 38.928 39.000 0.021 0.000 1.010 605 F HN 0.122 nan 8.300 nan 0.000 0.485 606 N N 0.254 119.022 118.700 0.112 0.000 2.250 606 N HA -0.105 4.631 4.740 -0.005 0.000 0.181 606 N C 1.781 177.245 175.510 -0.077 0.000 1.017 606 N CA 1.197 54.271 53.050 0.040 0.000 0.866 606 N CB -0.603 37.924 38.487 0.066 0.000 0.985 606 N HN 0.384 nan 8.380 nan 0.000 0.429 607 L N -0.196 120.937 121.223 -0.150 0.000 2.042 607 L HA -0.004 4.333 4.340 -0.005 0.000 0.210 607 L C 1.665 178.429 176.870 -0.177 0.000 1.076 607 L CA 1.637 56.336 54.840 -0.235 0.000 0.749 607 L CB -0.685 41.149 42.059 -0.375 0.000 0.893 607 L HN 0.109 nan 8.230 nan 0.000 0.432 608 F N -0.985 118.900 119.950 -0.107 0.000 2.325 608 F HA -0.096 4.428 4.527 -0.005 0.000 0.299 608 F C 2.483 178.190 175.800 -0.155 0.000 1.090 608 F CA 0.352 58.278 58.000 -0.123 0.000 1.392 608 F CB -0.069 38.857 39.000 -0.122 0.000 1.053 608 F HN 0.190 nan 8.300 nan 0.000 0.521 609 Q N -0.085 119.693 119.800 -0.038 0.000 2.311 609 Q HA -0.012 4.325 4.340 -0.005 0.000 0.203 609 Q C 2.226 178.205 176.000 -0.035 0.000 0.954 609 Q CA 1.043 56.797 55.803 -0.082 0.000 0.885 609 Q CB -0.086 28.558 28.738 -0.158 0.000 0.963 609 Q HN 0.394 nan 8.270 nan 0.000 0.471 610 A N 0.749 123.547 122.820 -0.037 0.000 2.178 610 A HA 0.069 4.386 4.320 -0.005 0.000 0.211 610 A C 1.722 179.288 177.584 -0.030 0.000 1.157 610 A CA 0.313 52.328 52.037 -0.037 0.000 0.780 610 A CB -0.086 18.879 19.000 -0.059 0.000 0.828 610 A HN 0.418 nan 8.150 nan 0.000 0.476 611 I N -4.778 115.786 120.570 -0.010 0.000 4.338 611 I HA 0.427 4.593 4.170 -0.005 0.000 0.329 611 I C -0.497 175.670 176.117 0.083 0.000 1.378 611 I CA -0.192 61.126 61.300 0.029 0.000 1.170 611 I CB 0.413 38.381 38.000 -0.053 0.000 1.206 611 I HN -0.122 nan 8.210 nan 0.000 0.432 612 L N 3.142 124.398 121.223 0.056 0.000 2.276 612 L HA 0.521 4.858 4.340 -0.005 0.000 0.286 612 L C -0.858 176.013 176.870 0.001 0.000 1.024 612 L CA -0.293 54.564 54.840 0.028 0.000 0.826 612 L CB 0.992 43.048 42.059 -0.005 0.000 1.211 612 L HN 0.120 nan 8.230 nan 0.000 0.422 613 D N 4.551 124.953 120.400 0.003 0.000 2.229 613 D HA 0.339 4.975 4.640 -0.005 0.000 0.249 613 D C -2.303 173.982 176.300 -0.026 0.000 1.027 613 D CA -1.488 52.507 54.000 -0.008 0.000 0.923 613 D CB 1.674 42.476 40.800 0.003 0.000 1.174 613 D HN 0.142 nan 8.370 nan 0.000 0.443 614 P HA 0.091 nan 4.420 nan 0.000 0.265 614 P C 0.724 177.999 177.300 -0.041 0.000 1.187 614 P CA 0.754 63.826 63.100 -0.047 0.000 0.766 614 P CB 0.510 32.182 31.700 -0.047 0.000 0.820 615 G N 1.669 110.438 108.800 -0.050 0.000 2.184 615 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.264 615 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.264 615 G C -0.046 174.826 174.900 -0.046 0.000 0.975 615 G CA -0.055 45.017 45.100 -0.046 0.000 0.642 615 G HN 0.513 nan 8.290 nan 0.000 0.536 616 D N 1.039 121.411 120.400 -0.047 0.000 2.372 616 D HA 0.496 5.133 4.640 -0.005 0.000 0.243 616 D C 0.663 176.920 176.300 -0.072 0.000 1.121 616 D CA 0.284 54.258 54.000 -0.042 0.000 0.898 616 D CB 0.592 41.379 40.800 -0.021 0.000 1.202 616 D HN 0.451 nan 8.370 nan 0.000 0.428 617 E N 0.322 120.476 120.200 -0.077 0.000 2.231 617 E HA 0.507 4.854 4.350 -0.005 0.000 0.277 617 E C -0.948 175.571 176.600 -0.135 0.000 0.999 617 E CA -0.868 55.468 56.400 -0.107 0.000 0.827 617 E CB 1.825 31.463 29.700 -0.103 0.000 1.101 617 E HN 0.096 nan 8.360 nan 0.000 0.393 618 V N 3.523 123.340 119.914 -0.163 0.000 2.577 618 V HA 0.347 4.464 4.120 -0.005 0.000 0.303 618 V C -0.253 175.741 176.094 -0.166 0.000 1.042 618 V CA -0.736 61.455 62.300 -0.181 0.000 0.872 618 V CB 1.401 33.063 31.823 -0.268 0.000 0.998 618 V HN 0.602 nan 8.190 nan 0.000 0.423 619 I N 5.433 125.910 120.570 -0.154 0.000 2.312 619 I HA 0.397 4.564 4.170 -0.005 0.000 0.291 619 I C 0.085 176.162 176.117 -0.066 0.000 1.031 619 I CA -0.505 60.731 61.300 -0.106 0.000 1.293 619 I CB 1.437 39.370 38.000 -0.112 0.000 1.403 619 I HN 0.590 nan 8.210 nan 0.000 0.484 620 V N 5.758 125.645 119.914 -0.045 0.000 2.630 620 V HA 0.589 4.706 4.120 -0.005 0.000 0.305 620 V C -0.343 175.836 176.094 0.142 0.000 1.046 620 V CA -0.858 61.438 62.300 -0.007 0.000 0.934 620 V CB 1.736 33.481 31.823 -0.129 0.000 1.003 620 V HN 0.481 nan 8.190 nan 0.000 0.451 621 L N 4.375 125.716 121.223 0.197 0.000 2.287 621 L HA 0.598 4.935 4.340 -0.005 0.000 0.287 621 L C 0.582 177.618 176.870 0.276 0.000 1.022 621 L CA -0.372 54.594 54.840 0.211 0.000 0.814 621 L CB 1.588 43.759 42.059 0.187 0.000 1.217 621 L HN 0.943 nan 8.230 nan 0.000 0.420 622 S N 2.731 118.542 115.700 0.185 0.000 2.586 622 S HA 0.573 5.039 4.470 -0.005 0.000 0.274 622 S C -2.586 172.013 174.600 -0.001 0.000 1.281 622 S CA -1.523 56.636 58.200 -0.067 0.000 1.035 622 S CB 1.137 64.215 63.200 -0.203 0.000 0.962 622 S HN 0.306 nan 8.310 nan 0.000 0.512 623 P HA 0.302 nan 4.420 nan 0.000 0.276 623 P C -1.074 176.152 177.300 -0.122 0.000 1.230 623 P CA -0.188 62.739 63.100 -0.289 0.000 0.776 623 P CB 0.071 31.596 31.700 -0.293 0.000 0.888 624 Y N 0.063 120.462 120.300 0.166 0.000 2.598 624 Y HA 0.609 5.156 4.550 -0.006 0.000 0.340 624 Y C -0.619 175.479 175.900 0.330 0.000 1.038 624 Y CA -2.457 55.806 58.100 0.271 0.000 1.100 624 Y CB 0.054 38.667 38.460 0.255 0.000 1.281 624 Y HN 0.371 nan 8.280 nan 0.000 0.488 625 W N 2.918 124.512 121.300 0.490 0.000 2.251 625 W HA 0.294 4.952 4.660 -0.005 0.000 0.327 625 W C 0.834 177.325 176.519 -0.047 0.000 1.361 625 W CA -0.776 56.660 57.345 0.152 0.000 1.234 625 W CB 0.797 30.222 29.460 -0.059 0.000 1.212 625 W HN 0.608 nan 8.180 nan 0.000 0.557 626 V N 4.696 124.090 119.914 -0.866 0.000 2.409 626 V HA -0.422 3.695 4.120 -0.005 0.000 0.261 626 V C 2.167 177.716 176.094 -0.909 0.000 1.099 626 V CA 2.786 64.518 62.300 -0.947 0.000 1.100 626 V CB -0.843 30.386 31.823 -0.990 0.000 0.677 626 V HN 0.790 nan 8.190 nan 0.000 0.460 627 S N -2.347 112.438 115.700 -1.524 0.000 2.356 627 S HA -0.083 4.384 4.470 -0.005 0.000 0.219 627 S C 1.593 175.833 174.600 -0.600 0.000 1.036 627 S CA 1.137 58.659 58.200 -1.131 0.000 0.965 627 S CB -0.379 61.889 63.200 -1.553 0.000 0.864 627 S HN 0.674 nan 8.310 nan 0.000 0.471 628 Y N 1.633 121.658 120.300 -0.458 0.000 2.136 628 Y HA -0.273 4.274 4.550 -0.005 0.000 0.271 628 Y C -0.565 175.162 175.900 -0.288 0.000 1.252 628 Y CA 1.778 59.776 58.100 -0.170 0.000 1.117 628 Y CB -2.020 36.376 38.460 -0.106 0.000 0.932 628 Y HN 0.363 nan 8.280 nan 0.000 0.512 629 P HA -0.113 nan 4.420 nan 0.000 0.215 629 P C 1.221 178.402 177.300 -0.198 0.000 1.157 629 P CA 1.564 64.481 63.100 -0.305 0.000 0.856 629 P CB 0.018 31.484 31.700 -0.390 0.000 0.786 630 E N -0.815 119.275 120.200 -0.184 0.000 2.160 630 E HA -0.163 4.184 4.350 -0.005 0.000 0.195 630 E C 1.895 178.490 176.600 -0.009 0.000 0.991 630 E CA 1.265 57.605 56.400 -0.101 0.000 0.810 630 E CB -0.364 29.241 29.700 -0.158 0.000 0.742 630 E HN 0.338 nan 8.360 nan 0.000 0.466 631 M N -0.320 119.279 119.600 -0.003 0.000 2.191 631 M HA -0.093 4.384 4.480 -0.005 0.000 0.262 631 M C 2.466 178.756 176.300 -0.017 0.000 1.083 631 M CA 0.711 56.093 55.300 0.136 0.000 1.154 631 M CB -0.192 32.630 32.600 0.371 0.000 1.344 631 M HN -0.085 nan 8.290 nan 0.000 0.431 632 V N 0.834 120.569 119.914 -0.299 0.000 2.568 632 V HA -0.268 3.848 4.120 -0.005 0.000 0.253 632 V C 2.313 178.253 176.094 -0.256 0.000 1.072 632 V CA 1.840 63.812 62.300 -0.548 0.000 1.084 632 V CB -0.675 30.755 31.823 -0.655 0.000 0.676 632 V HN 0.421 nan 8.190 nan 0.000 0.469 633 R N -1.850 118.573 120.500 -0.129 0.000 2.112 633 R HA 0.021 4.357 4.340 -0.005 0.000 0.216 633 R C 2.106 178.413 176.300 0.012 0.000 1.080 633 R CA 0.938 57.001 56.100 -0.062 0.000 0.996 633 R CB -0.279 29.997 30.300 -0.040 0.000 0.902 633 R HN 0.470 nan 8.270 nan 0.000 0.449 634 F N 1.276 121.180 119.950 -0.076 0.000 2.546 634 F HA -0.032 4.492 4.527 -0.005 0.000 0.298 634 F C 1.849 177.609 175.800 -0.068 0.000 1.120 634 F CA 0.855 58.837 58.000 -0.030 0.000 1.456 634 F CB 0.174 39.208 39.000 0.057 0.000 1.088 634 F HN -0.037 nan 8.300 nan 0.000 0.572 635 A N -1.034 121.787 122.820 0.003 0.000 2.267 635 A HA 0.477 4.794 4.320 -0.005 0.000 0.213 635 A C 1.892 179.418 177.584 -0.097 0.000 1.192 635 A CA 0.751 52.745 52.037 -0.071 0.000 0.851 635 A CB -0.646 18.313 19.000 -0.069 0.000 0.881 635 A HN 0.673 nan 8.150 nan 0.000 0.494 636 G N -1.725 107.012 108.800 -0.104 0.000 2.238 636 G HA2 -0.030 3.927 3.960 -0.005 0.000 0.217 636 G HA3 -0.030 3.927 3.960 -0.005 0.000 0.217 636 G C 0.879 175.724 174.900 -0.092 0.000 0.996 636 G CA 0.135 45.177 45.100 -0.097 0.000 0.632 636 G HN 1.328 nan 8.290 nan 0.000 0.503 637 G N -0.476 108.257 108.800 -0.112 0.000 2.683 637 G HA2 0.615 4.572 3.960 -0.005 0.000 0.260 637 G HA3 0.615 4.572 3.960 -0.005 0.000 0.260 637 G C 0.295 175.120 174.900 -0.125 0.000 1.238 637 G CA 0.744 45.768 45.100 -0.126 0.000 0.934 637 G HN 1.679 nan 8.290 nan 0.000 0.534 638 V N -2.137 117.703 119.914 -0.124 0.000 2.735 638 V HA 0.680 4.797 4.120 -0.005 0.000 0.310 638 V C -0.259 175.758 176.094 -0.128 0.000 1.061 638 V CA -1.053 61.182 62.300 -0.108 0.000 0.913 638 V CB 1.781 33.557 31.823 -0.078 0.000 1.005 638 V HN 0.533 nan 8.190 nan 0.000 0.428 639 V N 5.248 125.090 119.914 -0.120 0.000 2.389 639 V HA 0.331 4.448 4.120 -0.005 0.000 0.264 639 V C 0.171 176.219 176.094 -0.075 0.000 1.049 639 V CA -0.184 62.041 62.300 -0.125 0.000 0.932 639 V CB 1.138 32.876 31.823 -0.141 0.000 1.011 639 V HN 0.756 nan 8.190 nan 0.000 0.475 640 V N 6.458 126.326 119.914 -0.077 0.000 2.311 640 V HA 0.324 4.441 4.120 -0.005 0.000 0.275 640 V C 0.231 176.313 176.094 -0.019 0.000 1.022 640 V CA -0.629 61.642 62.300 -0.047 0.000 0.830 640 V CB 1.253 33.034 31.823 -0.071 0.000 1.012 640 V HN 1.018 nan 8.190 nan 0.000 0.452 641 E N 4.578 124.797 120.200 0.032 0.000 2.156 641 E HA 0.656 5.002 4.350 -0.005 0.000 0.279 641 E C -1.144 175.506 176.600 0.084 0.000 0.965 641 E CA -0.750 55.705 56.400 0.092 0.000 0.789 641 E CB 2.203 32.027 29.700 0.208 0.000 1.098 641 E HN 0.295 nan 8.360 nan 0.000 0.397 642 V N 3.382 123.346 119.914 0.084 0.000 2.439 642 V HA 0.120 4.237 4.120 -0.005 0.000 0.282 642 V C 0.191 176.339 176.094 0.090 0.000 1.039 642 V CA -0.565 61.776 62.300 0.067 0.000 0.913 642 V CB 1.276 33.129 31.823 0.050 0.000 0.983 642 V HN 0.739 nan 8.190 nan 0.000 0.460 643 E N 2.158 122.403 120.200 0.075 0.000 2.373 643 E HA 0.449 4.796 4.350 -0.005 0.000 0.263 643 E C -0.077 176.570 176.600 0.079 0.000 1.073 643 E CA -0.165 56.283 56.400 0.081 0.000 0.894 643 E CB 1.239 30.980 29.700 0.069 0.000 1.008 643 E HN 0.828 nan 8.360 nan 0.000 0.420 644 T N -0.037 114.585 114.554 0.113 0.000 2.881 644 T HA 0.521 4.868 4.350 -0.005 0.000 0.290 644 T C -0.654 174.116 174.700 0.118 0.000 1.000 644 T CA -0.880 61.289 62.100 0.116 0.000 0.978 644 T CB 0.467 69.442 68.868 0.177 0.000 0.997 644 T HN 0.221 nan 8.240 nan 0.000 0.443 645 L N 5.410 126.611 121.223 -0.036 0.000 2.307 645 L HA 0.423 4.759 4.340 -0.005 0.000 0.282 645 L C -1.140 175.370 176.870 -0.601 0.000 1.051 645 L CA -2.576 52.147 54.840 -0.196 0.000 0.804 645 L CB 1.653 43.640 42.059 -0.121 0.000 1.197 645 L HN 0.470 nan 8.230 nan 0.000 0.431 646 P HA -0.200 nan 4.420 nan 0.000 0.218 646 P C 0.749 177.738 177.300 -0.518 0.000 1.148 646 P CA 1.320 63.730 63.100 -1.150 0.000 0.822 646 P CB 0.168 31.574 31.700 -0.489 0.000 0.784 647 E N 0.875 120.898 120.200 -0.296 0.000 2.274 647 E HA -0.148 4.198 4.350 -0.005 0.000 0.194 647 E C 1.208 177.717 176.600 -0.152 0.000 0.996 647 E CA 0.940 57.241 56.400 -0.164 0.000 0.840 647 E CB -0.664 28.976 29.700 -0.100 0.000 0.772 647 E HN 0.463 nan 8.360 nan 0.000 0.491 648 E N 0.416 120.500 120.200 -0.192 0.000 2.474 648 E HA 0.200 4.547 4.350 -0.005 0.000 0.195 648 E C 0.513 177.038 176.600 -0.125 0.000 1.039 648 E CA 0.196 56.518 56.400 -0.131 0.000 0.881 648 E CB 0.528 30.163 29.700 -0.109 0.000 0.970 648 E HN 0.389 nan 8.360 nan 0.000 0.486 649 G N 0.993 109.669 108.800 -0.206 0.000 2.182 649 G HA2 -0.338 3.618 3.960 -0.005 0.000 0.248 649 G HA3 -0.338 3.618 3.960 -0.005 0.000 0.248 649 G C 0.457 175.395 174.900 0.065 0.000 1.042 649 G CA 0.154 45.202 45.100 -0.087 0.000 0.775 649 G HN 0.425 nan 8.290 nan 0.000 0.501 650 F N -3.810 116.157 119.950 0.029 0.000 2.841 650 F HA -0.311 4.213 4.527 -0.005 0.000 0.384 650 F C 1.583 177.385 175.800 0.003 0.000 0.622 650 F CA 1.397 59.420 58.000 0.039 0.000 1.044 650 F CB -1.484 37.563 39.000 0.078 0.000 1.571 650 F HN 0.732 nan 8.300 nan 0.000 0.296 651 V N 3.728 123.674 119.914 0.052 0.000 2.572 651 V HA 0.263 4.380 4.120 -0.005 0.000 0.291 651 V C -1.246 174.687 176.094 -0.269 0.000 1.039 651 V CA -1.377 60.760 62.300 -0.272 0.000 1.055 651 V CB 0.904 32.618 31.823 -0.183 0.000 0.969 651 V HN -0.022 nan 8.190 nan 0.000 0.482 652 P HA 0.168 nan 4.420 nan 0.000 0.272 652 P C -1.297 175.917 177.300 -0.142 0.000 1.223 652 P CA -0.097 62.882 63.100 -0.203 0.000 0.784 652 P CB 0.855 32.437 31.700 -0.198 0.000 0.923 653 D N 3.200 123.558 120.400 -0.070 0.000 2.441 653 D HA 0.192 4.829 4.640 -0.005 0.000 0.231 653 D C -1.481 174.807 176.300 -0.019 0.000 1.073 653 D CA -2.660 51.312 54.000 -0.047 0.000 0.850 653 D CB 0.754 41.533 40.800 -0.035 0.000 1.062 653 D HN 0.084 nan 8.370 nan 0.000 0.524 654 P HA -0.196 nan 4.420 nan 0.000 0.223 654 P C 0.655 177.972 177.300 0.029 0.000 1.140 654 P CA 0.850 63.962 63.100 0.020 0.000 0.783 654 P CB 0.554 32.266 31.700 0.019 0.000 0.759 655 E N -0.297 119.912 120.200 0.015 0.000 2.102 655 E HA 0.016 4.363 4.350 -0.005 0.000 0.190 655 E C 2.235 178.843 176.600 0.014 0.000 0.971 655 E CA 0.629 57.039 56.400 0.017 0.000 0.821 655 E CB -0.389 29.316 29.700 0.009 0.000 0.777 655 E HN 0.080 nan 8.360 nan 0.000 0.460 656 R N -0.361 120.144 120.500 0.009 0.000 2.120 656 R HA -0.068 4.268 4.340 -0.005 0.000 0.234 656 R C 2.150 178.457 176.300 0.013 0.000 1.123 656 R CA 1.107 57.212 56.100 0.008 0.000 0.975 656 R CB -0.189 30.116 30.300 0.008 0.000 0.866 656 R HN 0.072 nan 8.270 nan 0.000 0.446 657 V N 0.889 120.817 119.914 0.022 0.000 2.283 657 V HA -0.243 3.874 4.120 -0.005 0.000 0.243 657 V C 2.437 178.551 176.094 0.033 0.000 1.039 657 V CA 1.972 64.292 62.300 0.033 0.000 1.016 657 V CB -0.533 31.325 31.823 0.058 0.000 0.650 657 V HN 0.354 nan 8.190 nan 0.000 0.449 658 R N 0.748 121.279 120.500 0.051 0.000 2.103 658 R HA -0.259 4.078 4.340 -0.005 0.000 0.242 658 R C 2.326 178.616 176.300 -0.016 0.000 1.142 658 R CA 2.345 58.475 56.100 0.051 0.000 0.960 658 R CB -0.523 29.824 30.300 0.078 0.000 0.858 658 R HN 0.406 nan 8.270 nan 0.000 0.439 659 R N 0.050 120.545 120.500 -0.008 0.000 2.105 659 R HA -0.108 4.229 4.340 -0.005 0.000 0.239 659 R C 2.030 178.307 176.300 -0.040 0.000 1.135 659 R CA 1.682 57.769 56.100 -0.022 0.000 0.967 659 R CB -0.345 29.950 30.300 -0.009 0.000 0.861 659 R HN 0.430 nan 8.270 nan 0.000 0.442 660 A N 0.430 123.226 122.820 -0.039 0.000 2.167 660 A HA 0.095 4.412 4.320 -0.005 0.000 0.214 660 A C 0.819 178.347 177.584 -0.093 0.000 1.151 660 A CA 0.135 52.139 52.037 -0.055 0.000 0.735 660 A CB -0.207 18.767 19.000 -0.042 0.000 0.802 660 A HN 0.251 nan 8.150 nan 0.000 0.467 661 I N 2.525 123.025 120.570 -0.118 0.000 2.578 661 I HA 0.047 4.214 4.170 -0.005 0.000 0.286 661 I C 0.994 177.028 176.117 -0.137 0.000 1.126 661 I CA 0.077 61.279 61.300 -0.164 0.000 1.380 661 I CB 0.253 38.120 38.000 -0.221 0.000 1.408 661 I HN 0.341 nan 8.210 nan 0.000 0.532 662 T N 3.388 117.875 114.554 -0.112 0.000 2.922 662 T HA 0.448 4.795 4.350 -0.005 0.000 0.281 662 T C -2.078 172.596 174.700 -0.044 0.000 1.005 662 T CA -1.893 60.164 62.100 -0.071 0.000 0.982 662 T CB 1.722 70.553 68.868 -0.061 0.000 1.158 662 T HN 0.222 nan 8.240 nan 0.000 0.566 663 P HA 0.264 nan 4.420 nan 0.000 0.241 663 P C 1.092 178.395 177.300 0.005 0.000 1.191 663 P CA 0.225 63.330 63.100 0.008 0.000 0.771 663 P CB 0.136 31.841 31.700 0.009 0.000 0.929 664 R N -1.595 118.894 120.500 -0.018 0.000 2.128 664 R HA 0.118 4.455 4.340 -0.005 0.000 0.211 664 R C 0.605 176.883 176.300 -0.037 0.000 1.067 664 R CA 0.410 56.496 56.100 -0.023 0.000 1.010 664 R CB -0.884 29.394 30.300 -0.037 0.000 0.922 664 R HN -0.039 nan 8.270 nan 0.000 0.457 665 T N 1.953 116.461 114.554 -0.077 0.000 2.609 665 T HA -0.102 4.244 4.350 -0.005 0.000 0.257 665 T C 0.908 175.543 174.700 -0.108 0.000 1.032 665 T CA 0.866 62.871 62.100 -0.160 0.000 1.244 665 T CB 0.265 68.965 68.868 -0.280 0.000 1.003 665 T HN 0.120 nan 8.240 nan 0.000 0.507 666 K N 2.799 123.159 120.400 -0.067 0.000 2.244 666 K HA 0.482 4.799 4.320 -0.005 0.000 0.200 666 K C 0.468 177.158 176.600 0.149 0.000 1.052 666 K CA 0.471 56.803 56.287 0.074 0.000 0.980 666 K CB 0.591 33.149 32.500 0.098 0.000 0.838 666 K HN 0.621 nan 8.250 nan 0.000 0.481 667 A N 0.297 123.127 122.820 0.016 0.000 2.556 667 A HA 0.667 4.984 4.320 -0.005 0.000 0.294 667 A C -2.027 175.525 177.584 -0.053 0.000 1.091 667 A CA -0.745 51.360 52.037 0.114 0.000 0.704 667 A CB 1.328 20.485 19.000 0.261 0.000 1.300 667 A HN 0.170 nan 8.150 nan 0.000 0.406 668 L N 1.292 122.566 121.223 0.084 0.000 2.409 668 L HA 0.747 5.084 4.340 -0.005 0.000 0.272 668 L C -1.397 175.545 176.870 0.119 0.000 0.980 668 L CA -0.370 54.501 54.840 0.052 0.000 0.826 668 L CB 2.106 44.242 42.059 0.127 0.000 1.268 668 L HN 0.456 nan 8.230 nan 0.000 0.407 669 V N 5.810 125.751 119.914 0.046 0.000 2.333 669 V HA 0.569 4.686 4.120 -0.005 0.000 0.274 669 V C 0.077 176.171 176.094 0.000 0.000 1.028 669 V CA -0.436 61.858 62.300 -0.010 0.000 0.851 669 V CB 1.067 32.772 31.823 -0.197 0.000 1.000 669 V HN 0.679 nan 8.190 nan 0.000 0.456 670 V N 2.366 122.319 119.914 0.065 0.000 2.667 670 V HA 0.664 4.780 4.120 -0.005 0.000 0.308 670 V C -0.342 175.797 176.094 0.075 0.000 1.048 670 V CA -0.547 61.834 62.300 0.134 0.000 0.928 670 V CB 1.900 33.851 31.823 0.213 0.000 1.004 670 V HN 0.917 nan 8.190 nan 0.000 0.444 671 N N 2.660 121.379 118.700 0.032 0.000 2.648 671 N HA 0.373 5.110 4.740 -0.005 0.000 0.261 671 N C -1.318 174.037 175.510 -0.258 0.000 1.138 671 N CA -0.092 52.955 53.050 -0.006 0.000 0.804 671 N CB 1.236 39.818 38.487 0.159 0.000 1.237 671 N HN 0.930 nan 8.380 nan 0.000 0.532 672 S N 3.725 119.287 115.700 -0.230 0.000 2.659 672 S HA 0.524 4.990 4.470 -0.005 0.000 0.312 672 S C -2.682 171.945 174.600 0.044 0.000 1.114 672 S CA -1.256 56.767 58.200 -0.296 0.000 1.063 672 S CB 1.309 64.257 63.200 -0.420 0.000 0.996 672 S HN 0.318 nan 8.310 nan 0.000 0.478 673 P HA 0.137 nan 4.420 nan 0.000 0.271 673 P C -0.864 176.346 177.300 -0.150 0.000 1.233 673 P CA -0.167 62.883 63.100 -0.084 0.000 0.795 673 P CB 0.385 32.031 31.700 -0.090 0.000 0.936 674 N N 1.722 120.309 118.700 -0.189 0.000 2.400 674 N HA 0.204 4.941 4.740 -0.005 0.000 0.288 674 N C -1.135 174.270 175.510 -0.175 0.000 1.024 674 N CA -0.454 52.507 53.050 -0.149 0.000 0.894 674 N CB 0.100 38.537 38.487 -0.084 0.000 1.173 674 N HN 0.219 nan 8.380 nan 0.000 0.487 675 N N 3.365 121.993 118.700 -0.120 0.000 2.372 675 N HA 0.456 5.193 4.740 -0.005 0.000 0.291 675 N C -2.349 173.150 175.510 -0.019 0.000 1.024 675 N CA -1.999 50.927 53.050 -0.207 0.000 0.873 675 N CB 2.162 40.501 38.487 -0.248 0.000 1.206 675 N HN 0.387 nan 8.380 nan 0.000 0.486 676 P HA 0.129 nan 4.420 nan 0.000 0.268 676 P C 0.586 177.732 177.300 -0.258 0.000 1.329 676 P CA 0.271 63.167 63.100 -0.339 0.000 0.899 676 P CB 0.186 31.549 31.700 -0.562 0.000 1.378 677 T N -4.908 109.485 114.554 -0.269 0.000 3.054 677 T HA 0.226 4.573 4.350 -0.005 0.000 0.259 677 T C 1.676 176.340 174.700 -0.061 0.000 1.092 677 T CA 1.088 63.005 62.100 -0.304 0.000 1.121 677 T CB -0.985 67.513 68.868 -0.617 0.000 0.912 677 T HN 0.166 nan 8.240 nan 0.000 0.489 678 G N 1.469 110.255 108.800 -0.024 0.000 2.179 678 G HA2 -0.081 3.875 3.960 -0.005 0.000 0.260 678 G HA3 -0.081 3.875 3.960 -0.005 0.000 0.260 678 G C 0.303 175.245 174.900 0.071 0.000 0.977 678 G CA 0.009 45.128 45.100 0.033 0.000 0.641 678 G HN 1.257 nan 8.290 nan 0.000 0.533 679 A N 0.001 122.885 122.820 0.108 0.000 2.492 679 A HA 0.595 4.912 4.320 -0.005 0.000 0.254 679 A C 0.504 178.177 177.584 0.148 0.000 1.091 679 A CA 0.462 52.626 52.037 0.212 0.000 0.768 679 A CB 0.796 20.036 19.000 0.400 0.000 1.028 679 A HN 1.154 nan 8.150 nan 0.000 0.498 680 V N 5.038 125.059 119.914 0.178 0.000 2.318 680 V HA 0.135 4.251 4.120 -0.005 0.000 0.271 680 V C -0.242 176.028 176.094 0.292 0.000 1.030 680 V CA -0.316 62.063 62.300 0.130 0.000 0.844 680 V CB -0.142 31.738 31.823 0.096 0.000 1.015 680 V HN 0.771 nan 8.190 nan 0.000 0.460 681 Y N 6.674 127.009 120.300 0.059 0.000 2.544 681 Y HA 0.153 4.700 4.550 -0.005 0.000 0.330 681 Y C -1.504 174.412 175.900 0.027 0.000 1.136 681 Y CA -1.995 56.135 58.100 0.050 0.000 1.417 681 Y CB 0.849 39.345 38.460 0.060 0.000 1.229 681 Y HN 0.431 nan 8.280 nan 0.000 0.532 682 P HA 0.021 nan 4.420 nan 0.000 0.279 682 P C 0.334 177.629 177.300 -0.009 0.000 1.239 682 P CA -0.363 62.770 63.100 0.055 0.000 0.789 682 P CB 1.546 33.258 31.700 0.021 0.000 0.933 683 K N 2.405 122.741 120.400 -0.107 0.000 2.108 683 K HA -0.286 4.031 4.320 -0.005 0.000 0.219 683 K C 1.335 177.709 176.600 -0.378 0.000 1.054 683 K CA 2.561 58.605 56.287 -0.404 0.000 0.945 683 K CB -0.128 32.068 32.500 -0.507 0.000 0.728 683 K HN 0.405 nan 8.250 nan 0.000 0.462 684 E N -0.121 119.951 120.200 -0.214 0.000 2.150 684 E HA -0.113 4.233 4.350 -0.005 0.000 0.193 684 E C 1.951 178.505 176.600 -0.076 0.000 0.985 684 E CA 1.232 57.544 56.400 -0.146 0.000 0.814 684 E CB -0.010 29.628 29.700 -0.104 0.000 0.752 684 E HN 0.182 nan 8.360 nan 0.000 0.466 685 V N 0.592 120.479 119.914 -0.044 0.000 2.323 685 V HA -0.183 3.934 4.120 -0.005 0.000 0.244 685 V C 2.052 178.168 176.094 0.037 0.000 1.041 685 V CA 1.005 63.293 62.300 -0.019 0.000 1.025 685 V CB -0.455 31.337 31.823 -0.052 0.000 0.656 685 V HN 0.195 nan 8.190 nan 0.000 0.451 686 L N 0.244 121.522 121.223 0.092 0.000 2.042 686 L HA -0.182 4.154 4.340 -0.005 0.000 0.210 686 L C 2.468 179.449 176.870 0.185 0.000 1.076 686 L CA 1.934 56.891 54.840 0.195 0.000 0.749 686 L CB -1.067 41.185 42.059 0.322 0.000 0.893 686 L HN 0.463 nan 8.230 nan 0.000 0.432 687 E N -1.400 118.855 120.200 0.092 0.000 2.274 687 E HA -0.129 4.218 4.350 -0.005 0.000 0.194 687 E C 2.102 178.724 176.600 0.037 0.000 0.996 687 E CA 0.752 57.198 56.400 0.077 0.000 0.840 687 E CB 0.170 29.812 29.700 -0.097 0.000 0.772 687 E HN 0.490 nan 8.360 nan 0.000 0.491 688 A N 0.496 123.329 122.820 0.022 0.000 1.855 688 A HA -0.090 4.227 4.320 -0.005 0.000 0.213 688 A C 1.883 179.489 177.584 0.036 0.000 1.195 688 A CA 0.607 52.652 52.037 0.014 0.000 0.610 688 A CB -0.362 18.641 19.000 0.005 0.000 0.837 688 A HN 0.206 nan 8.150 nan 0.000 0.444 689 L N 0.133 121.397 121.223 0.068 0.000 2.127 689 L HA -0.168 4.169 4.340 -0.005 0.000 0.211 689 L C 2.873 179.793 176.870 0.082 0.000 1.089 689 L CA 1.777 56.679 54.840 0.105 0.000 0.757 689 L CB -1.729 40.413 42.059 0.139 0.000 0.899 689 L HN 0.430 nan 8.230 nan 0.000 0.434 690 A N -0.336 122.518 122.820 0.057 0.000 1.898 690 A HA -0.187 4.130 4.320 -0.005 0.000 0.216 690 A C 2.468 179.983 177.584 -0.116 0.000 1.181 690 A CA 1.277 53.313 52.037 -0.001 0.000 0.620 690 A CB -0.415 18.612 19.000 0.046 0.000 0.819 690 A HN 0.363 nan 8.150 nan 0.000 0.442 691 R N -0.686 119.762 120.500 -0.086 0.000 2.237 691 R HA 0.023 4.360 4.340 -0.005 0.000 0.219 691 R C 1.623 177.809 176.300 -0.191 0.000 1.080 691 R CA 0.560 56.575 56.100 -0.142 0.000 0.995 691 R CB -0.227 30.022 30.300 -0.085 0.000 0.875 691 R HN 0.335 nan 8.270 nan 0.000 0.462 692 L N 0.117 121.273 121.223 -0.112 0.000 2.072 692 L HA -0.016 4.321 4.340 -0.005 0.000 0.205 692 L C 2.433 179.077 176.870 -0.376 0.000 1.079 692 L CA 1.680 56.507 54.840 -0.021 0.000 0.752 692 L CB -1.367 40.830 42.059 0.230 0.000 0.906 692 L HN 0.152 nan 8.230 nan 0.000 0.436 693 A N -0.598 121.819 122.820 -0.671 0.000 1.902 693 A HA -0.144 4.173 4.320 -0.005 0.000 0.217 693 A C 2.410 179.362 177.584 -1.054 0.000 1.181 693 A CA 1.847 53.020 52.037 -1.441 0.000 0.623 693 A CB -0.658 17.929 19.000 -0.688 0.000 0.818 693 A HN 0.232 nan 8.150 nan 0.000 0.443 694 V N -0.268 119.153 119.914 -0.823 0.000 2.323 694 V HA -0.219 3.898 4.120 -0.005 0.000 0.244 694 V C 2.477 178.282 176.094 -0.482 0.000 1.041 694 V CA 2.091 63.898 62.300 -0.821 0.000 1.025 694 V CB -0.712 30.789 31.823 -0.537 0.000 0.656 694 V HN 0.712 nan 8.190 nan 0.000 0.451 695 E N -0.282 119.640 120.200 -0.464 0.000 2.110 695 E HA -0.220 4.127 4.350 -0.005 0.000 0.193 695 E C 1.542 177.793 176.600 -0.581 0.000 0.988 695 E CA 1.460 57.556 56.400 -0.506 0.000 0.804 695 E CB 0.012 29.346 29.700 -0.609 0.000 0.745 695 E HN 0.821 nan 8.360 nan 0.000 0.458 696 H N -0.765 118.205 119.070 -0.167 0.000 2.592 696 H HA 0.179 4.732 4.556 -0.006 0.000 0.279 696 H C -0.814 174.524 175.328 0.018 0.000 1.089 696 H CA 0.080 56.123 56.048 -0.007 0.000 1.150 696 H CB 0.561 30.444 29.762 0.201 0.000 1.575 696 H HN 0.080 nan 8.280 nan 0.000 0.547 697 D N 0.910 121.262 120.400 -0.079 0.000 3.278 697 D HA -0.197 4.440 4.640 -0.005 0.000 0.233 697 D C -1.039 175.326 176.300 0.108 0.000 1.149 697 D CA 0.945 54.954 54.000 0.016 0.000 0.957 697 D CB -0.848 39.981 40.800 0.048 0.000 0.913 697 D HN 0.504 nan 8.370 nan 0.000 0.409 698 F N -1.013 118.996 119.950 0.099 0.000 2.686 698 F HA 0.583 5.107 4.527 -0.006 0.000 0.311 698 F C -0.972 174.863 175.800 0.057 0.000 1.128 698 F CA -1.571 56.435 58.000 0.010 0.000 0.946 698 F CB 0.920 39.958 39.000 0.063 0.000 1.336 698 F HN -0.130 nan 8.300 nan 0.000 0.457 699 Y N 1.919 122.490 120.300 0.452 0.000 2.346 699 Y HA 0.445 4.993 4.550 -0.005 0.000 0.330 699 Y C -0.007 176.117 175.900 0.372 0.000 1.178 699 Y CA -0.576 57.711 58.100 0.311 0.000 1.331 699 Y CB 1.197 39.778 38.460 0.201 0.000 1.253 699 Y HN 0.608 nan 8.280 nan 0.000 0.529 700 L N 4.563 126.039 121.223 0.422 0.000 2.316 700 L HA 0.514 4.851 4.340 -0.005 0.000 0.280 700 L C -1.353 175.643 176.870 0.210 0.000 1.006 700 L CA -0.796 54.228 54.840 0.307 0.000 0.836 700 L CB 0.600 42.787 42.059 0.213 0.000 1.221 700 L HN 0.411 nan 8.230 nan 0.000 0.418 701 V N 3.513 123.534 119.914 0.178 0.000 2.498 701 V HA 0.309 4.426 4.120 -0.005 0.000 0.279 701 V C 0.318 176.460 176.094 0.081 0.000 1.048 701 V CA -0.208 62.146 62.300 0.091 0.000 0.967 701 V CB 1.467 33.334 31.823 0.074 0.000 0.988 701 V HN 0.785 nan 8.190 nan 0.000 0.473 702 S N 2.606 118.338 115.700 0.053 0.000 2.733 702 S HA 0.251 4.717 4.470 -0.005 0.000 0.307 702 S C -0.401 174.239 174.600 0.066 0.000 1.127 702 S CA -0.669 57.568 58.200 0.063 0.000 1.097 702 S CB 0.737 63.965 63.200 0.048 0.000 1.003 702 S HN 0.819 nan 8.310 nan 0.000 0.477 703 D N 4.121 124.582 120.400 0.101 0.000 2.713 703 D HA 0.065 4.702 4.640 -0.005 0.000 0.229 703 D C 0.655 177.020 176.300 0.108 0.000 1.136 703 D CA -0.357 53.719 54.000 0.126 0.000 1.010 703 D CB 0.194 41.153 40.800 0.266 0.000 1.084 703 D HN 0.790 nan 8.370 nan 0.000 0.495 704 E N 1.472 121.732 120.200 0.100 0.000 2.594 704 E HA 0.008 4.355 4.350 -0.005 0.000 0.300 704 E C 1.334 177.927 176.600 -0.011 0.000 1.568 704 E CA -0.227 56.247 56.400 0.123 0.000 1.811 704 E CB -0.023 29.841 29.700 0.273 0.000 1.458 704 E HN 0.470 nan 8.360 nan 0.000 0.470 705 I N -0.150 120.357 120.570 -0.105 0.000 2.928 705 I HA -0.158 4.009 4.170 -0.005 0.000 0.266 705 I C 0.340 176.153 176.117 -0.506 0.000 1.234 705 I CA 0.515 61.614 61.300 -0.335 0.000 1.483 705 I CB 0.252 37.964 38.000 -0.479 0.000 1.097 705 I HN 0.251 nan 8.210 nan 0.000 0.455 706 Y N 0.549 120.735 120.300 -0.190 0.000 2.607 706 Y HA 0.098 4.646 4.550 -0.005 0.000 0.266 706 Y C 2.004 177.748 175.900 -0.259 0.000 1.178 706 Y CA -0.102 57.842 58.100 -0.260 0.000 1.226 706 Y CB -0.317 37.960 38.460 -0.305 0.000 1.144 706 Y HN 0.259 nan 8.280 nan 0.000 0.528 707 E N -0.029 120.040 120.200 -0.217 0.000 2.208 707 E HA -0.322 4.025 4.350 -0.005 0.000 0.202 707 E C 0.680 176.997 176.600 -0.472 0.000 1.014 707 E CA 2.157 58.216 56.400 -0.569 0.000 0.819 707 E CB -0.251 28.883 29.700 -0.943 0.000 0.735 707 E HN 0.617 nan 8.360 nan 0.000 0.469 708 H N -0.224 118.699 119.070 -0.245 0.000 2.544 708 H HA 0.245 4.799 4.556 -0.004 0.000 0.269 708 H C 0.483 175.711 175.328 -0.167 0.000 0.970 708 H CA 0.527 56.465 56.048 -0.184 0.000 1.219 708 H CB 0.347 29.997 29.762 -0.187 0.000 1.421 708 H HN 0.092 nan 8.280 nan 0.000 0.555 709 L N 1.678 122.822 121.223 -0.133 0.000 2.648 709 L HA 0.205 4.542 4.340 -0.005 0.000 0.238 709 L C -0.733 175.782 176.870 -0.591 0.000 1.316 709 L CA -0.111 54.557 54.840 -0.288 0.000 1.241 709 L CB 0.143 42.034 42.059 -0.279 0.000 1.499 709 L HN 0.158 nan 8.230 nan 0.000 0.411 710 L N 0.070 121.013 121.223 -0.467 0.000 2.337 710 L HA 0.273 4.609 4.340 -0.005 0.000 0.269 710 L C 0.522 177.218 176.870 -0.290 0.000 1.018 710 L CA -0.372 54.243 54.840 -0.375 0.000 0.876 710 L CB 0.874 42.843 42.059 -0.151 0.000 1.236 710 L HN 0.243 nan 8.230 nan 0.000 0.436 711 Y N 1.963 122.310 120.300 0.078 0.000 2.220 711 Y HA -0.024 4.523 4.550 -0.006 0.000 0.291 711 Y C 0.718 176.653 175.900 0.058 0.000 1.129 711 Y CA 0.146 58.291 58.100 0.075 0.000 1.161 711 Y CB 0.277 38.788 38.460 0.084 0.000 0.997 711 Y HN 0.449 nan 8.280 nan 0.000 0.522 712 E N 0.123 120.428 120.200 0.176 0.000 2.294 712 E HA 0.551 4.898 4.350 -0.005 0.000 0.272 712 E C -0.367 176.286 176.600 0.089 0.000 0.896 712 E CA -0.327 56.145 56.400 0.121 0.000 0.802 712 E CB 1.800 31.575 29.700 0.124 0.000 1.267 712 E HN 0.255 nan 8.360 nan 0.000 0.406 713 G N 2.795 111.637 108.800 0.070 0.000 2.347 713 G HA2 0.113 4.069 3.960 -0.005 0.000 0.341 713 G HA3 0.113 4.069 3.960 -0.005 0.000 0.341 713 G C -1.524 173.413 174.900 0.062 0.000 1.287 713 G CA -0.380 44.759 45.100 0.065 0.000 0.984 713 G HN 0.802 nan 8.290 nan 0.000 0.526 714 E N -1.319 118.922 120.200 0.069 0.000 2.227 714 E HA 0.654 5.001 4.350 -0.005 0.000 0.268 714 E C -0.784 175.884 176.600 0.114 0.000 0.907 714 E CA -1.054 55.397 56.400 0.085 0.000 0.786 714 E CB 2.029 31.776 29.700 0.078 0.000 1.191 714 E HN 0.712 nan 8.360 nan 0.000 0.411 715 H N 2.302 121.402 119.070 0.049 0.000 2.640 715 H HA 0.307 4.861 4.556 -0.005 0.000 0.297 715 H C -1.788 173.622 175.328 0.136 0.000 1.073 715 H CA -0.718 55.365 56.048 0.059 0.000 1.305 715 H CB 0.386 30.131 29.762 -0.029 0.000 1.404 715 H HN 0.474 nan 8.280 nan 0.000 0.459 716 F N 3.784 123.496 119.950 -0.397 0.000 2.436 716 F HA 0.410 4.934 4.527 -0.005 0.000 0.340 716 F C -0.529 175.115 175.800 -0.261 0.000 1.113 716 F CA -0.617 57.260 58.000 -0.205 0.000 1.022 716 F CB 1.300 40.237 39.000 -0.105 0.000 1.128 716 F HN 0.417 nan 8.300 nan 0.000 0.466 717 S N 8.423 123.679 115.700 -0.739 0.000 2.410 717 S HA 0.231 4.697 4.470 -0.005 0.000 0.304 717 S C -1.725 172.415 174.600 -0.765 0.000 1.095 717 S CA -1.065 56.858 58.200 -0.462 0.000 1.089 717 S CB 1.236 64.311 63.200 -0.207 0.000 0.968 717 S HN 0.560 nan 8.310 nan 0.000 0.480 718 P HA -0.100 nan 4.420 nan 0.000 0.221 718 P C 1.465 178.694 177.300 -0.119 0.000 1.145 718 P CA 0.864 63.890 63.100 -0.122 0.000 0.795 718 P CB -0.089 31.647 31.700 0.061 0.000 0.775 719 G N 0.396 109.107 108.800 -0.148 0.000 2.479 719 G HA2 -0.234 3.723 3.960 -0.005 0.000 0.220 719 G HA3 -0.234 3.723 3.960 -0.005 0.000 0.220 719 G C 1.749 176.597 174.900 -0.086 0.000 1.115 719 G CA 0.285 45.331 45.100 -0.090 0.000 0.757 719 G HN 0.252 nan 8.290 nan 0.000 0.560 720 R N -0.488 119.915 120.500 -0.163 0.000 2.115 720 R HA 0.040 4.377 4.340 -0.005 0.000 0.230 720 R C 2.570 178.876 176.300 0.009 0.000 1.111 720 R CA 0.945 56.993 56.100 -0.086 0.000 0.976 720 R CB -0.314 29.902 30.300 -0.140 0.000 0.870 720 R HN 0.322 nan 8.270 nan 0.000 0.445 721 V N 0.087 120.025 119.914 0.041 0.000 2.256 721 V HA 0.018 4.134 4.120 -0.005 0.000 0.240 721 V C 1.004 177.119 176.094 0.036 0.000 1.036 721 V CA 1.487 63.837 62.300 0.083 0.000 1.008 721 V CB -0.274 31.643 31.823 0.156 0.000 0.648 721 V HN 0.310 nan 8.190 nan 0.000 0.453 722 A N 1.384 124.218 122.820 0.023 0.000 2.801 722 A HA 0.499 4.816 4.320 -0.005 0.000 0.344 722 A C -1.360 176.272 177.584 0.079 0.000 1.322 722 A CA -1.114 50.939 52.037 0.026 0.000 0.913 722 A CB 0.240 19.207 19.000 -0.054 0.000 1.140 722 A HN 0.374 nan 8.150 nan 0.000 0.487 723 P HA -0.105 nan 4.420 nan 0.000 0.229 723 P C 0.578 177.920 177.300 0.070 0.000 1.160 723 P CA 1.039 64.170 63.100 0.050 0.000 0.777 723 P CB 0.435 32.152 31.700 0.028 0.000 0.814 724 E N -1.239 119.033 120.200 0.120 0.000 2.400 724 E HA -0.052 4.295 4.350 -0.005 0.000 0.195 724 E C 1.048 177.623 176.600 -0.042 0.000 1.012 724 E CA 0.518 56.932 56.400 0.024 0.000 0.875 724 E CB -0.155 29.505 29.700 -0.065 0.000 0.859 724 E HN 0.501 nan 8.360 nan 0.000 0.498 725 H N -0.837 118.249 119.070 0.027 0.000 2.885 725 H HA 0.178 4.731 4.556 -0.006 0.000 0.260 725 H C 0.082 175.510 175.328 0.166 0.000 0.985 725 H CA 0.175 56.261 56.048 0.064 0.000 1.210 725 H CB 0.565 30.285 29.762 -0.071 0.000 1.466 725 H HN -0.140 nan 8.280 nan 0.000 0.493 726 T N 1.571 116.255 114.554 0.217 0.000 2.869 726 T HA 0.365 4.712 4.350 -0.005 0.000 0.295 726 T C -0.130 174.614 174.700 0.073 0.000 0.987 726 T CA -0.383 61.797 62.100 0.133 0.000 1.109 726 T CB 1.200 70.104 68.868 0.059 0.000 0.932 726 T HN 0.090 nan 8.240 nan 0.000 0.518 727 L N 3.433 124.682 121.223 0.044 0.000 2.417 727 L HA 0.307 4.644 4.340 -0.005 0.000 0.259 727 L C 0.026 176.853 176.870 -0.072 0.000 1.023 727 L CA -0.396 54.422 54.840 -0.038 0.000 0.901 727 L CB 0.845 42.869 42.059 -0.058 0.000 1.227 727 L HN 0.652 nan 8.230 nan 0.000 0.454 728 T N 2.522 116.990 114.554 -0.143 0.000 2.888 728 T HA 0.256 4.602 4.350 -0.005 0.000 0.301 728 T C -0.056 174.551 174.700 -0.155 0.000 1.001 728 T CA -0.031 61.964 62.100 -0.174 0.000 1.147 728 T CB 0.985 69.646 68.868 -0.346 0.000 0.931 728 T HN 0.208 nan 8.240 nan 0.000 0.541 729 V N 5.530 125.414 119.914 -0.050 0.000 2.340 729 V HA 0.325 4.441 4.120 -0.005 0.000 0.277 729 V C 0.306 176.408 176.094 0.014 0.000 1.017 729 V CA -0.951 61.340 62.300 -0.014 0.000 0.820 729 V CB 0.972 32.784 31.823 -0.018 0.000 1.028 729 V HN 0.770 nan 8.190 nan 0.000 0.436 730 N N 2.130 120.873 118.700 0.073 0.000 2.681 730 N HA 0.806 5.542 4.740 -0.005 0.000 0.311 730 N C -0.006 175.244 175.510 -0.435 0.000 1.303 730 N CA 0.262 53.282 53.050 -0.050 0.000 0.926 730 N CB 2.271 40.906 38.487 0.246 0.000 1.136 730 N HN 0.756 nan 8.380 nan 0.000 0.592 731 G N -1.798 106.560 108.800 -0.737 0.000 2.633 731 G HA2 0.468 4.424 3.960 -0.005 0.000 0.299 731 G HA3 0.468 4.424 3.960 -0.005 0.000 0.299 731 G C -0.925 173.634 174.900 -0.568 0.000 1.501 731 G CA -0.057 44.542 45.100 -0.835 0.000 0.887 731 G HN 0.533 nan 8.290 nan 0.000 0.561 732 A N 0.510 123.147 122.820 -0.305 0.000 2.359 732 A HA 0.606 4.923 4.320 -0.005 0.000 0.240 732 A C 1.899 179.553 177.584 0.116 0.000 1.306 732 A CA 1.342 53.500 52.037 0.202 0.000 0.898 732 A CB -0.213 19.089 19.000 0.503 0.000 0.956 732 A HN 1.725 nan 8.150 nan 0.000 0.497 733 A N -0.499 122.294 122.820 -0.045 0.000 2.095 733 A HA 0.144 4.460 4.320 -0.005 0.000 0.212 733 A C 1.989 179.570 177.584 -0.005 0.000 1.162 733 A CA 0.727 52.759 52.037 -0.008 0.000 0.753 733 A CB 0.057 19.033 19.000 -0.040 0.000 0.840 733 A HN 0.281 nan 8.150 nan 0.000 0.468 734 K N -0.651 119.683 120.400 -0.111 0.000 2.286 734 K HA 0.313 4.629 4.320 -0.005 0.000 0.203 734 K C 2.176 178.757 176.600 -0.032 0.000 1.078 734 K CA 1.045 57.301 56.287 -0.052 0.000 0.957 734 K CB -0.805 31.526 32.500 -0.281 0.000 1.018 734 K HN 0.282 nan 8.250 nan 0.000 0.484 735 A N 0.924 123.563 122.820 -0.303 0.000 1.933 735 A HA -0.072 4.245 4.320 -0.005 0.000 0.218 735 A C 1.318 178.612 177.584 -0.483 0.000 1.175 735 A CA 1.282 52.972 52.037 -0.577 0.000 0.628 735 A CB -0.591 17.669 19.000 -1.233 0.000 0.814 735 A HN 0.263 nan 8.150 nan 0.000 0.444 736 F N -1.737 118.294 119.950 0.135 0.000 2.708 736 F HA 0.534 5.059 4.527 -0.003 0.000 0.300 736 F C 1.317 177.118 175.800 0.002 0.000 1.118 736 F CA 0.203 58.226 58.000 0.039 0.000 1.307 736 F CB 0.073 38.979 39.000 -0.157 0.000 0.986 736 F HN 0.262 nan 8.300 nan 0.000 0.522 737 A N 0.441 123.439 122.820 0.298 0.000 2.798 737 A HA -0.305 4.012 4.320 -0.005 0.000 0.282 737 A C 0.794 178.497 177.584 0.197 0.000 1.464 737 A CA 1.210 53.420 52.037 0.288 0.000 0.844 737 A CB -2.282 16.938 19.000 0.367 0.000 1.006 737 A HN 0.535 nan 8.150 nan 0.000 0.577 738 M N 0.572 120.267 119.600 0.158 0.000 3.242 738 M HA 0.081 4.558 4.480 -0.005 0.000 0.250 738 M C 1.580 178.032 176.300 0.253 0.000 1.239 738 M CA 0.591 55.993 55.300 0.171 0.000 1.205 738 M CB -0.294 32.282 32.600 -0.041 0.000 1.189 738 M HN 0.559 nan 8.290 nan 0.000 0.531 739 T N -2.776 111.909 114.554 0.219 0.000 2.821 739 T HA -0.059 4.287 4.350 -0.005 0.000 0.267 739 T C 1.920 176.719 174.700 0.164 0.000 1.046 739 T CA 1.470 63.664 62.100 0.158 0.000 1.139 739 T CB -0.431 68.510 68.868 0.121 0.000 0.871 739 T HN 0.619 nan 8.240 nan 0.000 0.454 740 G N -0.462 108.457 108.800 0.198 0.000 2.650 740 G HA2 0.006 3.963 3.960 -0.005 0.000 0.214 740 G HA3 0.006 3.963 3.960 -0.005 0.000 0.214 740 G C 0.979 175.902 174.900 0.037 0.000 1.136 740 G CA -0.208 44.945 45.100 0.089 0.000 0.789 740 G HN 0.539 nan 8.290 nan 0.000 0.536 741 W N 0.147 121.459 121.300 0.020 0.000 2.467 741 W HA 0.213 4.861 4.660 -0.021 0.000 0.275 741 W C 0.793 177.321 176.519 0.014 0.000 1.239 741 W CA 0.130 57.486 57.345 0.017 0.000 1.266 741 W CB 0.342 29.814 29.460 0.021 0.000 1.112 741 W HN -0.013 nan 8.180 nan 0.000 0.576 742 R N -0.133 120.491 120.500 0.205 0.000 3.209 742 R HA -0.175 4.162 4.340 -0.005 0.000 0.252 742 R C -0.944 175.427 176.300 0.120 0.000 0.958 742 R CA 0.609 56.776 56.100 0.112 0.000 0.651 742 R CB -3.064 27.269 30.300 0.056 0.000 1.142 742 R HN 0.114 nan 8.270 nan 0.000 0.441 743 I N -0.226 120.425 120.570 0.135 0.000 2.465 743 I HA 0.644 4.811 4.170 -0.005 0.000 0.291 743 I C 1.072 177.218 176.117 0.048 0.000 1.014 743 I CA -0.356 61.021 61.300 0.128 0.000 1.093 743 I CB 2.094 40.204 38.000 0.183 0.000 1.267 743 I HN 0.331 nan 8.210 nan 0.000 0.431 744 G N 5.556 114.375 108.800 0.032 0.000 2.680 744 G HA2 0.795 4.752 3.960 -0.005 0.000 0.290 744 G HA3 0.795 4.752 3.960 -0.005 0.000 0.290 744 G C -1.973 172.946 174.900 0.030 0.000 1.355 744 G CA -0.423 44.591 45.100 -0.144 0.000 0.903 744 G HN 0.502 nan 8.290 nan 0.000 0.474 745 Y N -2.305 118.040 120.300 0.075 0.000 2.625 745 Y HA 0.870 5.416 4.550 -0.007 0.000 0.338 745 Y C -0.021 175.991 175.900 0.188 0.000 1.123 745 Y CA -1.227 56.948 58.100 0.126 0.000 1.046 745 Y CB 1.495 40.034 38.460 0.131 0.000 1.299 745 Y HN 1.104 nan 8.280 nan 0.000 0.464 746 A N 0.184 123.218 122.820 0.357 0.000 2.564 746 A HA 0.897 5.214 4.320 -0.005 0.000 0.291 746 A C -1.146 176.437 177.584 -0.003 0.000 1.102 746 A CA -0.301 51.810 52.037 0.124 0.000 0.660 746 A CB 0.998 20.007 19.000 0.015 0.000 1.283 746 A HN 1.927 nan 8.150 nan 0.000 0.430 747 C N -1.737 117.417 119.300 -0.243 0.000 3.306 747 C HA 1.055 5.511 4.460 -0.005 0.000 0.335 747 C C 0.277 175.140 174.990 -0.212 0.000 1.382 747 C CA 0.358 59.233 59.018 -0.239 0.000 1.254 747 C CB 1.071 28.565 27.740 -0.409 0.000 1.555 747 C HN 2.940 nan 8.230 nan 0.000 0.463 748 G N 0.201 108.921 108.800 -0.132 0.000 2.398 748 G HA2 0.532 4.488 3.960 -0.005 0.000 0.251 748 G HA3 0.532 4.488 3.960 -0.005 0.000 0.251 748 G C -3.569 171.306 174.900 -0.041 0.000 1.277 748 G CA -0.525 44.525 45.100 -0.084 0.000 0.927 748 G HN 0.655 nan 8.290 nan 0.000 0.477 749 P HA 0.178 nan 4.420 nan 0.000 0.263 749 P C 0.827 178.124 177.300 -0.005 0.000 1.195 749 P CA 0.151 63.254 63.100 0.006 0.000 0.762 749 P CB 1.073 32.801 31.700 0.048 0.000 0.799 750 K N 4.316 124.714 120.400 -0.003 0.000 2.052 750 K HA -0.297 4.019 4.320 -0.005 0.000 0.215 750 K C 1.755 178.352 176.600 -0.004 0.000 1.053 750 K CA 2.344 58.628 56.287 -0.004 0.000 0.934 750 K CB -0.152 32.348 32.500 0.000 0.000 0.717 750 K HN 0.590 nan 8.250 nan 0.000 0.450 751 E N -0.118 120.085 120.200 0.005 0.000 2.113 751 E HA -0.246 4.100 4.350 -0.005 0.000 0.210 751 E C 1.778 178.377 176.600 -0.002 0.000 1.040 751 E CA 2.145 58.551 56.400 0.010 0.000 0.847 751 E CB -0.564 29.153 29.700 0.029 0.000 0.755 751 E HN 0.205 nan 8.360 nan 0.000 0.459 752 V N 0.377 120.280 119.914 -0.018 0.000 3.129 752 V HA -0.107 4.010 4.120 -0.005 0.000 0.259 752 V C 2.181 178.234 176.094 -0.069 0.000 1.116 752 V CA 0.804 63.061 62.300 -0.072 0.000 1.127 752 V CB -0.293 31.428 31.823 -0.171 0.000 0.742 752 V HN 0.136 nan 8.190 nan 0.000 0.474 753 I N 1.267 121.811 120.570 -0.045 0.000 2.286 753 I HA -0.180 3.986 4.170 -0.005 0.000 0.245 753 I C 2.570 178.674 176.117 -0.022 0.000 1.104 753 I CA 1.625 62.904 61.300 -0.035 0.000 1.397 753 I CB -0.319 37.667 38.000 -0.023 0.000 1.072 753 I HN 0.382 nan 8.210 nan 0.000 0.417 754 K N 0.522 120.913 120.400 -0.015 0.000 2.217 754 K HA -0.007 4.310 4.320 -0.005 0.000 0.202 754 K C 1.942 178.536 176.600 -0.011 0.000 1.051 754 K CA 1.322 57.603 56.287 -0.009 0.000 0.952 754 K CB -0.476 32.021 32.500 -0.005 0.000 0.736 754 K HN 0.200 nan 8.250 nan 0.000 0.453 755 A N 1.686 124.496 122.820 -0.017 0.000 1.969 755 A HA -0.001 4.316 4.320 -0.005 0.000 0.218 755 A C 2.163 179.736 177.584 -0.018 0.000 1.169 755 A CA 1.216 53.243 52.037 -0.018 0.000 0.635 755 A CB -0.434 18.550 19.000 -0.026 0.000 0.810 755 A HN 0.326 nan 8.150 nan 0.000 0.445 756 M N -0.912 118.673 119.600 -0.026 0.000 2.349 756 M HA -0.019 4.458 4.480 -0.005 0.000 0.266 756 M C 2.422 178.722 176.300 0.001 0.000 1.076 756 M CA 1.081 56.369 55.300 -0.019 0.000 1.126 756 M CB -0.327 32.253 32.600 -0.033 0.000 1.392 756 M HN 0.479 nan 8.290 nan 0.000 0.440 757 A N -0.346 122.473 122.820 -0.002 0.000 1.968 757 A HA -0.070 4.247 4.320 -0.005 0.000 0.217 757 A C 2.300 179.886 177.584 0.003 0.000 1.169 757 A CA 1.622 53.661 52.037 0.003 0.000 0.638 757 A CB -0.475 18.524 19.000 -0.001 0.000 0.812 757 A HN 0.371 nan 8.150 nan 0.000 0.446 758 S N -0.311 115.391 115.700 0.003 0.000 2.338 758 S HA -0.121 4.346 4.470 -0.005 0.000 0.218 758 S C 1.895 176.504 174.600 0.015 0.000 1.032 758 S CA 1.494 59.697 58.200 0.004 0.000 0.999 758 S CB -0.448 62.754 63.200 0.003 0.000 0.905 758 S HN 0.341 nan 8.310 nan 0.000 0.439 759 V N 1.386 121.315 119.914 0.024 0.000 2.568 759 V HA -0.143 3.973 4.120 -0.005 0.000 0.253 759 V C 2.455 178.584 176.094 0.059 0.000 1.072 759 V CA 1.731 64.060 62.300 0.049 0.000 1.084 759 V CB -0.853 31.006 31.823 0.060 0.000 0.676 759 V HN 0.453 nan 8.190 nan 0.000 0.469 760 S N -0.036 115.689 115.700 0.042 0.000 2.356 760 S HA -0.246 4.221 4.470 -0.005 0.000 0.223 760 S C 2.204 176.815 174.600 0.018 0.000 1.032 760 S CA 2.012 60.234 58.200 0.036 0.000 1.005 760 S CB -0.221 62.994 63.200 0.024 0.000 0.867 760 S HN 0.611 nan 8.310 nan 0.000 0.449 761 R N 1.383 121.886 120.500 0.004 0.000 2.062 761 R HA 0.043 4.380 4.340 -0.005 0.000 0.231 761 R C 2.179 178.471 176.300 -0.013 0.000 1.136 761 R CA 1.863 57.952 56.100 -0.018 0.000 0.948 761 R CB -1.155 29.129 30.300 -0.027 0.000 0.845 761 R HN 0.314 nan 8.270 nan 0.000 0.430 762 Q N 0.373 120.177 119.800 0.006 0.000 2.226 762 Q HA -0.082 4.255 4.340 -0.005 0.000 0.204 762 Q C 2.038 178.054 176.000 0.025 0.000 0.975 762 Q CA 1.897 57.709 55.803 0.015 0.000 0.866 762 Q CB -0.198 28.558 28.738 0.028 0.000 0.915 762 Q HN 0.639 nan 8.270 nan 0.000 0.440 763 S N -0.409 115.313 115.700 0.036 0.000 2.371 763 S HA -0.031 4.436 4.470 -0.005 0.000 0.219 763 S C 1.940 176.547 174.600 0.013 0.000 1.040 763 S CA 1.225 59.447 58.200 0.038 0.000 0.958 763 S CB -0.221 63.020 63.200 0.069 0.000 0.860 763 S HN 0.405 nan 8.310 nan 0.000 0.487 764 T N -3.906 110.653 114.554 0.008 0.000 2.975 764 T HA 0.378 4.725 4.350 -0.005 0.000 0.261 764 T C 0.943 175.637 174.700 -0.009 0.000 0.984 764 T CA 0.781 62.882 62.100 0.002 0.000 0.911 764 T CB 0.206 69.078 68.868 0.006 0.000 1.127 764 T HN 0.367 nan 8.240 nan 0.000 0.514 765 T N 0.442 114.977 114.554 -0.030 0.000 13.126 765 T HA -0.194 4.153 4.350 -0.005 0.000 0.416 765 T C 0.154 174.824 174.700 -0.050 0.000 1.468 765 T CA 1.470 63.522 62.100 -0.080 0.000 2.402 765 T CB -1.840 66.930 68.868 -0.165 0.000 2.777 765 T HN 1.089 nan 8.240 nan 0.000 0.620 766 S N 0.956 116.649 115.700 -0.012 0.000 2.622 766 S HA 0.532 4.999 4.470 -0.005 0.000 0.275 766 S C -3.132 171.492 174.600 0.040 0.000 1.112 766 S CA -0.591 57.617 58.200 0.014 0.000 0.837 766 S CB 1.798 65.007 63.200 0.015 0.000 1.082 766 S HN 0.342 nan 8.310 nan 0.000 0.456 767 P HA 0.216 nan 4.420 nan 0.000 0.274 767 P C -0.681 176.661 177.300 0.070 0.000 1.256 767 P CA -0.281 62.851 63.100 0.053 0.000 0.795 767 P CB 0.222 31.955 31.700 0.055 0.000 1.038 768 D N -0.225 120.218 120.400 0.073 0.000 2.601 768 D HA -0.063 4.574 4.640 -0.005 0.000 0.229 768 D C 0.854 177.219 176.300 0.108 0.000 1.140 768 D CA 0.927 54.977 54.000 0.083 0.000 0.862 768 D CB 0.710 41.554 40.800 0.074 0.000 1.192 768 D HN 0.272 nan 8.370 nan 0.000 0.480 769 T N 3.500 118.135 114.554 0.135 0.000 3.031 769 T HA -0.017 4.329 4.350 -0.005 0.000 0.254 769 T C 1.937 176.827 174.700 0.316 0.000 1.060 769 T CA 0.081 62.294 62.100 0.188 0.000 1.135 769 T CB 0.210 69.210 68.868 0.220 0.000 0.896 769 T HN 0.315 nan 8.240 nan 0.000 0.472 770 I N 2.245 122.971 120.570 0.259 0.000 2.163 770 I HA -0.053 4.114 4.170 -0.005 0.000 0.240 770 I C 2.774 179.120 176.117 0.381 0.000 1.081 770 I CA 1.077 62.556 61.300 0.299 0.000 1.353 770 I CB -0.756 37.341 38.000 0.161 0.000 1.054 770 I HN 0.164 nan 8.210 nan 0.000 0.407 771 A N -0.431 122.598 122.820 0.348 0.000 1.978 771 A HA -0.266 4.051 4.320 -0.005 0.000 0.220 771 A C 2.259 180.001 177.584 0.263 0.000 1.170 771 A CA 1.673 54.015 52.037 0.509 0.000 0.636 771 A CB -0.663 18.610 19.000 0.454 0.000 0.810 771 A HN 0.558 nan 8.150 nan 0.000 0.448 772 Q N -2.060 117.809 119.800 0.115 0.000 2.172 772 Q HA -0.164 4.173 4.340 -0.005 0.000 0.200 772 Q C 1.833 177.718 176.000 -0.192 0.000 0.964 772 Q CA 1.241 56.995 55.803 -0.082 0.000 0.855 772 Q CB -0.154 28.464 28.738 -0.200 0.000 0.918 772 Q HN 0.905 nan 8.270 nan 0.000 0.444 773 W N 0.491 121.801 121.300 0.017 0.000 2.409 773 W HA -0.077 4.584 4.660 0.002 0.000 0.299 773 W C 2.496 178.964 176.519 -0.086 0.000 1.203 773 W CA 0.946 58.275 57.345 -0.026 0.000 1.298 773 W CB -0.219 29.240 29.460 -0.001 0.000 1.127 773 W HN 0.122 nan 8.180 nan 0.000 0.528 774 A N -0.095 122.801 122.820 0.127 0.000 1.883 774 A HA -0.216 4.101 4.320 -0.005 0.000 0.217 774 A C 1.856 179.250 177.584 -0.316 0.000 1.186 774 A CA 2.494 54.443 52.037 -0.147 0.000 0.624 774 A CB -1.387 17.408 19.000 -0.341 0.000 0.822 774 A HN 0.221 nan 8.150 nan 0.000 0.444 775 T N 0.299 114.694 114.554 -0.265 0.000 2.720 775 T HA -0.160 4.187 4.350 -0.005 0.000 0.268 775 T C 1.813 176.324 174.700 -0.315 0.000 1.037 775 T CA 1.360 63.282 62.100 -0.296 0.000 1.144 775 T CB -0.436 68.349 68.868 -0.138 0.000 0.864 775 T HN 0.404 nan 8.240 nan 0.000 0.444 776 L N 0.925 122.004 121.223 -0.241 0.000 2.042 776 L HA -0.179 4.158 4.340 -0.005 0.000 0.210 776 L C 2.651 179.395 176.870 -0.209 0.000 1.076 776 L CA 1.877 56.582 54.840 -0.224 0.000 0.749 776 L CB -0.289 41.664 42.059 -0.177 0.000 0.893 776 L HN 0.236 nan 8.230 nan 0.000 0.432 777 E N 0.265 120.342 120.200 -0.206 0.000 2.153 777 E HA -0.195 4.151 4.350 -0.005 0.000 0.194 777 E C 1.904 178.318 176.600 -0.310 0.000 0.988 777 E CA 1.468 57.741 56.400 -0.212 0.000 0.811 777 E CB -0.108 29.456 29.700 -0.227 0.000 0.746 777 E HN 0.537 nan 8.360 nan 0.000 0.466 778 A N 0.189 122.704 122.820 -0.509 0.000 1.968 778 A HA -0.019 4.297 4.320 -0.005 0.000 0.217 778 A C 2.107 179.353 177.584 -0.562 0.000 1.169 778 A CA 1.129 52.723 52.037 -0.739 0.000 0.638 778 A CB -0.383 17.830 19.000 -1.312 0.000 0.812 778 A HN 0.338 nan 8.150 nan 0.000 0.446 779 L N -0.593 120.389 121.223 -0.402 0.000 2.307 779 L HA -0.024 4.313 4.340 -0.005 0.000 0.211 779 L C 2.607 179.378 176.870 -0.165 0.000 1.099 779 L CA 1.526 56.208 54.840 -0.263 0.000 0.816 779 L CB -0.749 41.131 42.059 -0.299 0.000 0.952 779 L HN 0.562 nan 8.230 nan 0.000 0.455 780 T N -4.085 110.381 114.554 -0.146 0.000 3.031 780 T HA -0.004 4.343 4.350 -0.005 0.000 0.254 780 T C 1.127 175.795 174.700 -0.054 0.000 1.060 780 T CA -0.019 62.029 62.100 -0.088 0.000 1.135 780 T CB -0.255 68.569 68.868 -0.073 0.000 0.896 780 T HN 0.018 nan 8.240 nan 0.000 0.472 781 N N 2.069 120.745 118.700 -0.040 0.000 2.663 781 N HA 0.194 4.930 4.740 -0.005 0.000 0.250 781 N C 0.850 176.343 175.510 -0.028 0.000 1.129 781 N CA -0.096 52.948 53.050 -0.009 0.000 0.995 781 N CB 0.667 39.195 38.487 0.068 0.000 1.324 781 N HN 0.488 nan 8.380 nan 0.000 0.512 782 Q N 1.523 121.304 119.800 -0.031 0.000 1.942 782 Q HA -0.155 4.182 4.340 -0.005 0.000 0.203 782 Q C 1.147 177.126 176.000 -0.035 0.000 0.987 782 Q CA 1.584 57.375 55.803 -0.020 0.000 0.844 782 Q CB -0.052 28.681 28.738 -0.008 0.000 0.911 782 Q HN 0.600 nan 8.270 nan 0.000 0.423 783 E N 0.094 120.269 120.200 -0.041 0.000 2.200 783 E HA -0.312 4.035 4.350 -0.005 0.000 0.211 783 E C 1.704 178.249 176.600 -0.092 0.000 1.048 783 E CA 1.589 57.958 56.400 -0.052 0.000 0.851 783 E CB -0.150 29.521 29.700 -0.048 0.000 0.747 783 E HN 0.427 nan 8.360 nan 0.000 0.462 784 A N -0.595 122.120 122.820 -0.175 0.000 2.021 784 A HA -0.015 4.301 4.320 -0.005 0.000 0.216 784 A C 2.184 179.539 177.584 -0.381 0.000 1.163 784 A CA 1.169 52.992 52.037 -0.357 0.000 0.676 784 A CB 0.093 18.717 19.000 -0.627 0.000 0.818 784 A HN 0.144 nan 8.150 nan 0.000 0.453 785 S N -0.922 114.664 115.700 -0.190 0.000 2.421 785 S HA -0.008 4.458 4.470 -0.005 0.000 0.224 785 S C 2.059 176.756 174.600 0.162 0.000 1.035 785 S CA 0.610 58.861 58.200 0.085 0.000 0.953 785 S CB -0.239 63.069 63.200 0.179 0.000 0.810 785 S HN 0.608 nan 8.310 nan 0.000 0.497 786 R N 1.633 122.177 120.500 0.074 0.000 2.083 786 R HA -0.100 4.236 4.340 -0.005 0.000 0.237 786 R C 2.396 178.723 176.300 0.045 0.000 1.137 786 R CA 1.469 57.609 56.100 0.068 0.000 0.951 786 R CB -0.616 29.709 30.300 0.042 0.000 0.851 786 R HN 0.371 nan 8.270 nan 0.000 0.434 787 A N 0.631 123.461 122.820 0.017 0.000 1.903 787 A HA -0.251 4.066 4.320 -0.005 0.000 0.219 787 A C 2.025 179.616 177.584 0.011 0.000 1.191 787 A CA 1.753 53.789 52.037 -0.002 0.000 0.638 787 A CB -0.905 18.081 19.000 -0.024 0.000 0.823 787 A HN 0.574 nan 8.150 nan 0.000 0.451 788 F N 0.143 120.045 119.950 -0.080 0.000 2.206 788 F HA -0.068 4.459 4.527 0.001 0.000 0.298 788 F C 2.198 177.944 175.800 -0.090 0.000 1.090 788 F CA 1.580 59.528 58.000 -0.087 0.000 1.323 788 F CB -0.260 38.728 39.000 -0.020 0.000 1.028 788 F HN 0.026 nan 8.300 nan 0.000 0.492 789 V N 1.396 121.301 119.914 -0.014 0.000 2.233 789 V HA -0.305 3.812 4.120 -0.005 0.000 0.247 789 V C 2.494 178.479 176.094 -0.182 0.000 1.050 789 V CA 2.375 64.611 62.300 -0.107 0.000 1.010 789 V CB -0.700 31.130 31.823 0.011 0.000 0.637 789 V HN 0.351 nan 8.190 nan 0.000 0.444 790 E N -0.278 119.864 120.200 -0.096 0.000 2.070 790 E HA -0.305 4.042 4.350 -0.005 0.000 0.197 790 E C 2.180 178.678 176.600 -0.169 0.000 1.004 790 E CA 1.625 57.977 56.400 -0.080 0.000 0.805 790 E CB -0.701 28.974 29.700 -0.041 0.000 0.744 790 E HN 0.497 nan 8.360 nan 0.000 0.451 791 M N 1.559 121.000 119.600 -0.264 0.000 2.065 791 M HA -0.135 4.342 4.480 -0.005 0.000 0.259 791 M C 2.245 178.237 176.300 -0.514 0.000 1.069 791 M CA 2.215 57.309 55.300 -0.342 0.000 1.110 791 M CB -0.778 31.605 32.600 -0.362 0.000 1.328 791 M HN 0.081 nan 8.290 nan 0.000 0.405 792 A N 0.502 122.828 122.820 -0.824 0.000 1.877 792 A HA -0.210 4.107 4.320 -0.005 0.000 0.216 792 A C 2.350 179.559 177.584 -0.624 0.000 1.186 792 A CA 1.948 53.378 52.037 -1.012 0.000 0.620 792 A CB -0.904 17.423 19.000 -1.122 0.000 0.822 792 A HN 0.656 nan 8.150 nan 0.000 0.443 793 R N -0.393 119.984 120.500 -0.206 0.000 2.119 793 R HA -0.215 4.122 4.340 -0.005 0.000 0.246 793 R C 1.816 178.222 176.300 0.176 0.000 1.146 793 R CA 1.955 58.169 56.100 0.190 0.000 0.962 793 R CB -0.259 30.152 30.300 0.186 0.000 0.863 793 R HN 0.503 nan 8.270 nan 0.000 0.442 794 E N 0.080 120.279 120.200 -0.002 0.000 2.106 794 E HA -0.126 4.221 4.350 -0.005 0.000 0.192 794 E C 1.870 178.454 176.600 -0.026 0.000 0.984 794 E CA 1.208 57.607 56.400 -0.002 0.000 0.806 794 E CB -0.264 29.418 29.700 -0.031 0.000 0.750 794 E HN 0.493 nan 8.360 nan 0.000 0.458 795 A N 0.241 123.011 122.820 -0.083 0.000 2.019 795 A HA -0.151 4.165 4.320 -0.005 0.000 0.219 795 A C 1.976 179.590 177.584 0.050 0.000 1.164 795 A CA 0.960 52.985 52.037 -0.020 0.000 0.644 795 A CB -0.727 18.328 19.000 0.092 0.000 0.805 795 A HN 0.305 nan 8.150 nan 0.000 0.449 796 Y N -0.935 119.479 120.300 0.189 0.000 2.243 796 Y HA -0.119 4.428 4.550 -0.006 0.000 0.293 796 Y C 2.684 178.520 175.900 -0.107 0.000 1.124 796 Y CA 1.088 59.325 58.100 0.228 0.000 1.159 796 Y CB -0.113 38.648 38.460 0.501 0.000 1.008 796 Y HN 0.281 nan 8.280 nan 0.000 0.527 797 R N 1.211 121.618 120.500 -0.156 0.000 2.081 797 R HA -0.162 4.175 4.340 -0.005 0.000 0.235 797 R C 2.169 178.310 176.300 -0.265 0.000 1.131 797 R CA 1.364 57.189 56.100 -0.459 0.000 0.960 797 R CB -0.208 29.946 30.300 -0.243 0.000 0.856 797 R HN 0.272 nan 8.270 nan 0.000 0.436 798 R N 0.075 120.500 120.500 -0.126 0.000 2.091 798 R HA -0.114 4.223 4.340 -0.005 0.000 0.238 798 R C 2.510 178.739 176.300 -0.119 0.000 1.136 798 R CA 1.950 57.991 56.100 -0.098 0.000 0.959 798 R CB -0.227 30.044 30.300 -0.048 0.000 0.856 798 R HN 0.293 nan 8.270 nan 0.000 0.437 799 R N -0.064 120.384 120.500 -0.088 0.000 2.092 799 R HA -0.090 4.246 4.340 -0.005 0.000 0.231 799 R C 2.386 178.504 176.300 -0.303 0.000 1.119 799 R CA 1.100 57.148 56.100 -0.087 0.000 0.970 799 R CB -0.249 30.112 30.300 0.102 0.000 0.864 799 R HN 0.189 nan 8.270 nan 0.000 0.440 800 R N 1.213 121.351 120.500 -0.604 0.000 2.075 800 R HA -0.165 4.172 4.340 -0.005 0.000 0.230 800 R C 1.272 177.312 176.300 -0.434 0.000 1.140 800 R CA 2.189 57.724 56.100 -0.942 0.000 0.928 800 R CB -0.283 29.448 30.300 -0.948 0.000 0.834 800 R HN 0.082 nan 8.270 nan 0.000 0.429 801 D N 1.261 121.480 120.400 -0.302 0.000 2.149 801 D HA -0.224 4.413 4.640 -0.005 0.000 0.194 801 D C 1.826 178.048 176.300 -0.131 0.000 1.001 801 D CA 1.053 54.949 54.000 -0.174 0.000 0.849 801 D CB -0.381 40.340 40.800 -0.133 0.000 0.939 801 D HN 0.249 nan 8.370 nan 0.000 0.449 802 L N 0.496 121.639 121.223 -0.133 0.000 2.083 802 L HA -0.103 4.234 4.340 -0.005 0.000 0.209 802 L C 2.056 178.876 176.870 -0.084 0.000 1.083 802 L CA 1.220 56.004 54.840 -0.092 0.000 0.752 802 L CB -0.619 41.392 42.059 -0.081 0.000 0.899 802 L HN 0.117 nan 8.230 nan 0.000 0.433 803 L N -0.350 120.807 121.223 -0.110 0.000 1.993 803 L HA -0.224 4.112 4.340 -0.005 0.000 0.206 803 L C 2.726 179.574 176.870 -0.038 0.000 1.074 803 L CA 1.224 56.024 54.840 -0.067 0.000 0.746 803 L CB -0.388 41.630 42.059 -0.069 0.000 0.896 803 L HN 0.257 nan 8.230 nan 0.000 0.435 804 L N -0.051 121.133 121.223 -0.065 0.000 2.197 804 L HA -0.305 4.032 4.340 -0.005 0.000 0.215 804 L C 2.438 179.302 176.870 -0.010 0.000 1.095 804 L CA 1.525 56.349 54.840 -0.027 0.000 0.764 804 L CB -0.494 41.534 42.059 -0.053 0.000 0.897 804 L HN 0.501 nan 8.230 nan 0.000 0.436 805 E N 0.192 120.377 120.200 -0.025 0.000 2.011 805 E HA -0.131 4.215 4.350 -0.005 0.000 0.191 805 E C 2.179 178.780 176.600 0.002 0.000 0.979 805 E CA 0.902 57.294 56.400 -0.014 0.000 0.822 805 E CB -0.371 29.313 29.700 -0.026 0.000 0.782 805 E HN 0.272 nan 8.360 nan 0.000 0.459 806 G N 2.087 110.884 108.800 -0.004 0.000 2.550 806 G HA2 -0.285 3.671 3.960 -0.005 0.000 0.222 806 G HA3 -0.285 3.671 3.960 -0.005 0.000 0.222 806 G C 1.631 176.559 174.900 0.047 0.000 1.113 806 G CA 0.968 46.074 45.100 0.010 0.000 0.748 806 G HN 0.258 nan 8.290 nan 0.000 0.585 807 L N -0.111 121.149 121.223 0.062 0.000 1.994 807 L HA -0.085 4.252 4.340 -0.005 0.000 0.208 807 L C 3.097 180.010 176.870 0.072 0.000 1.071 807 L CA 2.012 56.915 54.840 0.105 0.000 0.745 807 L CB -0.956 41.168 42.059 0.109 0.000 0.892 807 L HN 0.235 nan 8.230 nan 0.000 0.431 808 T N -0.326 114.257 114.554 0.048 0.000 2.881 808 T HA -0.110 4.237 4.350 -0.005 0.000 0.270 808 T C 1.662 176.380 174.700 0.030 0.000 1.068 808 T CA 1.127 63.248 62.100 0.035 0.000 1.131 808 T CB -0.003 68.880 68.868 0.025 0.000 0.871 808 T HN 0.450 nan 8.240 nan 0.000 0.479 809 A N 0.086 122.924 122.820 0.030 0.000 2.119 809 A HA 0.182 4.499 4.320 -0.005 0.000 0.217 809 A C 1.691 179.295 177.584 0.032 0.000 1.153 809 A CA 0.861 52.913 52.037 0.025 0.000 0.692 809 A CB -0.170 18.841 19.000 0.019 0.000 0.799 809 A HN 0.434 nan 8.150 nan 0.000 0.458 810 L N -1.668 119.583 121.223 0.046 0.000 2.693 810 L HA 0.339 4.676 4.340 -0.005 0.000 0.235 810 L C 1.607 178.499 176.870 0.037 0.000 1.127 810 L CA 1.013 55.884 54.840 0.051 0.000 0.914 810 L CB 0.147 42.257 42.059 0.086 0.000 1.193 810 L HN 0.492 nan 8.230 nan 0.000 0.502 811 G N -0.095 108.724 108.800 0.032 0.000 2.162 811 G HA2 -0.284 3.673 3.960 -0.005 0.000 0.260 811 G HA3 -0.284 3.673 3.960 -0.005 0.000 0.260 811 G C 0.359 175.270 174.900 0.019 0.000 0.976 811 G CA 0.017 45.130 45.100 0.022 0.000 0.655 811 G HN 0.236 nan 8.290 nan 0.000 0.533 812 L N 0.914 122.156 121.223 0.031 0.000 2.361 812 L HA 0.286 4.623 4.340 -0.005 0.000 0.278 812 L C 1.081 177.970 176.870 0.033 0.000 1.113 812 L CA -0.311 54.542 54.840 0.022 0.000 0.849 812 L CB 0.804 42.886 42.059 0.038 0.000 1.155 812 L HN 0.003 nan 8.230 nan 0.000 0.452 813 K N 2.965 123.375 120.400 0.017 0.000 2.237 813 K HA 0.710 5.026 4.320 -0.005 0.000 0.270 813 K C -0.589 176.049 176.600 0.064 0.000 1.015 813 K CA -0.094 56.214 56.287 0.034 0.000 0.949 813 K CB 1.528 34.037 32.500 0.014 0.000 0.976 813 K HN 0.743 nan 8.250 nan 0.000 0.472 814 A N 2.317 125.198 122.820 0.103 0.000 2.594 814 A HA 0.340 4.657 4.320 -0.005 0.000 0.296 814 A C -1.300 176.384 177.584 0.167 0.000 1.056 814 A CA -0.749 51.381 52.037 0.155 0.000 0.693 814 A CB 0.941 20.022 19.000 0.135 0.000 1.278 814 A HN 0.343 nan 8.150 nan 0.000 0.408 815 V N 1.949 122.000 119.914 0.229 0.000 2.785 815 V HA 0.422 4.539 4.120 -0.005 0.000 0.300 815 V C 0.990 177.191 176.094 0.180 0.000 1.062 815 V CA -0.463 61.974 62.300 0.229 0.000 1.029 815 V CB 1.494 33.551 31.823 0.390 0.000 1.024 815 V HN 0.860 nan 8.190 nan 0.000 0.477 816 R N 5.828 126.418 120.500 0.150 0.000 2.242 816 R HA 0.285 4.622 4.340 -0.005 0.000 0.334 816 R C -2.366 174.025 176.300 0.152 0.000 1.071 816 R CA -1.264 54.909 56.100 0.121 0.000 0.922 816 R CB 0.820 31.172 30.300 0.087 0.000 1.023 816 R HN 0.528 nan 8.270 nan 0.000 0.458 817 P HA 0.141 nan 4.420 nan 0.000 0.284 817 P C -0.689 176.756 177.300 0.242 0.000 1.253 817 P CA -0.372 62.853 63.100 0.208 0.000 0.800 817 P CB 1.787 33.646 31.700 0.265 0.000 0.961 818 S N 0.437 116.273 115.700 0.226 0.000 2.578 818 S HA 0.422 4.889 4.470 -0.005 0.000 0.231 818 S C 0.690 175.399 174.600 0.183 0.000 0.994 818 S CA -0.104 58.243 58.200 0.246 0.000 0.956 818 S CB 0.391 63.688 63.200 0.162 0.000 0.870 818 S HN 0.830 nan 8.310 nan 0.000 0.494 819 G N -0.066 108.813 108.800 0.131 0.000 2.649 819 G HA2 0.691 4.648 3.960 -0.005 0.000 0.290 819 G HA3 0.691 4.648 3.960 -0.005 0.000 0.290 819 G C -0.358 174.462 174.900 -0.133 0.000 1.426 819 G CA 0.053 45.064 45.100 -0.148 0.000 0.794 819 G HN 0.643 nan 8.290 nan 0.000 0.483 820 A N -1.010 121.584 122.820 -0.377 0.000 6.069 820 A HA 0.183 4.499 4.320 -0.005 0.000 0.278 820 A C 0.259 177.494 177.584 -0.581 0.000 2.017 820 A CA 1.951 53.560 52.037 -0.714 0.000 0.717 820 A CB -1.476 16.930 19.000 -0.990 0.000 1.159 820 A HN 2.340 nan 8.150 nan 0.000 0.378 821 F N -3.279 116.171 119.950 -0.832 0.000 2.619 821 F HA 0.702 5.226 4.527 -0.006 0.000 0.382 821 F C -0.554 174.259 175.800 -1.645 0.000 1.466 821 F CA -1.034 56.147 58.000 -1.365 0.000 1.137 821 F CB -0.805 37.400 39.000 -1.326 0.000 1.205 821 F HN 0.490 nan 8.300 nan 0.000 0.525 822 Y N -0.872 119.261 120.300 -0.278 0.000 2.545 822 Y HA 0.785 5.332 4.550 -0.006 0.000 0.348 822 Y C -0.610 175.346 175.900 0.093 0.000 1.002 822 Y CA -1.849 56.183 58.100 -0.113 0.000 1.039 822 Y CB 2.479 40.854 38.460 -0.141 0.000 1.271 822 Y HN -0.109 nan 8.280 nan 0.000 0.467 823 V N 3.450 123.527 119.914 0.271 0.000 2.577 823 V HA 0.318 4.435 4.120 -0.005 0.000 0.303 823 V C -0.769 175.400 176.094 0.125 0.000 1.042 823 V CA -0.871 61.565 62.300 0.227 0.000 0.872 823 V CB 2.127 34.108 31.823 0.263 0.000 0.998 823 V HN 0.624 nan 8.190 nan 0.000 0.423 824 L N 5.757 127.021 121.223 0.068 0.000 2.261 824 L HA 0.510 4.847 4.340 -0.005 0.000 0.289 824 L C -0.062 176.922 176.870 0.190 0.000 1.059 824 L CA 0.067 54.924 54.840 0.029 0.000 0.816 824 L CB 0.949 42.922 42.059 -0.144 0.000 1.191 824 L HN 0.637 nan 8.230 nan 0.000 0.431 825 M N 5.449 125.150 119.600 0.169 0.000 2.036 825 M HA 0.164 4.640 4.480 -0.005 0.000 0.337 825 M C -0.258 176.070 176.300 0.047 0.000 1.012 825 M CA -0.650 54.732 55.300 0.136 0.000 0.962 825 M CB 0.903 33.560 32.600 0.094 0.000 1.423 825 M HN 0.473 nan 8.290 nan 0.000 0.405 826 D N 3.930 124.286 120.400 -0.074 0.000 2.581 826 D HA -0.095 4.542 4.640 -0.005 0.000 0.238 826 D C 0.642 176.835 176.300 -0.178 0.000 1.145 826 D CA 0.757 54.534 54.000 -0.371 0.000 0.866 826 D CB 1.008 41.586 40.800 -0.371 0.000 1.151 826 D HN 0.789 nan 8.370 nan 0.000 0.500 827 T N 0.362 114.823 114.554 -0.154 0.000 3.144 827 T HA -0.020 4.326 4.350 -0.005 0.000 0.249 827 T C 1.797 176.444 174.700 -0.089 0.000 1.089 827 T CA 0.374 62.408 62.100 -0.109 0.000 0.989 827 T CB 0.137 68.956 68.868 -0.081 0.000 0.992 827 T HN 0.274 nan 8.240 nan 0.000 0.540 828 S N 2.840 118.482 115.700 -0.096 0.000 2.408 828 S HA -0.129 4.338 4.470 -0.005 0.000 0.241 828 S C -0.600 173.969 174.600 -0.051 0.000 1.080 828 S CA 2.059 60.219 58.200 -0.065 0.000 1.109 828 S CB -1.092 62.068 63.200 -0.067 0.000 0.966 828 S HN 0.531 nan 8.310 nan 0.000 0.449 829 P HA 0.076 nan 4.420 nan 0.000 0.212 829 P C 1.406 178.677 177.300 -0.049 0.000 1.180 829 P CA 0.869 63.941 63.100 -0.046 0.000 0.902 829 P CB -0.113 31.559 31.700 -0.047 0.000 0.778 830 I N -1.400 119.127 120.570 -0.072 0.000 2.300 830 I HA -0.172 3.995 4.170 -0.005 0.000 0.252 830 I C 1.123 177.212 176.117 -0.047 0.000 1.119 830 I CA 1.446 62.702 61.300 -0.072 0.000 1.384 830 I CB -0.737 37.191 38.000 -0.120 0.000 1.062 830 I HN -0.014 nan 8.210 nan 0.000 0.426 831 A N -1.823 120.973 122.820 -0.041 0.000 2.522 831 A HA 0.426 4.743 4.320 -0.005 0.000 0.291 831 A C -2.164 175.408 177.584 -0.019 0.000 1.039 831 A CA -0.732 51.290 52.037 -0.024 0.000 0.643 831 A CB -0.116 18.873 19.000 -0.018 0.000 1.310 831 A HN -0.179 nan 8.150 nan 0.000 0.436 832 P HA -0.085 nan 4.420 nan 0.000 0.213 832 P C 0.187 177.493 177.300 0.009 0.000 1.170 832 P CA 2.056 65.154 63.100 -0.003 0.000 0.898 832 P CB -0.454 31.245 31.700 -0.000 0.000 0.787 833 D N -0.839 119.574 120.400 0.021 0.000 2.506 833 D HA 0.073 4.710 4.640 -0.005 0.000 0.272 833 D C 0.921 177.252 176.300 0.053 0.000 1.214 833 D CA -0.429 53.601 54.000 0.050 0.000 1.067 833 D CB 0.104 40.938 40.800 0.057 0.000 1.117 833 D HN -0.052 nan 8.370 nan 0.000 0.578 834 E N -0.765 119.489 120.200 0.090 0.000 2.216 834 E HA 0.073 4.420 4.350 -0.005 0.000 0.192 834 E C 1.936 178.571 176.600 0.058 0.000 0.973 834 E CA 0.201 56.646 56.400 0.075 0.000 0.851 834 E CB -0.278 29.486 29.700 0.108 0.000 0.804 834 E HN 0.255 nan 8.360 nan 0.000 0.477 835 V N 1.380 121.336 119.914 0.070 0.000 2.216 835 V HA -0.262 3.855 4.120 -0.005 0.000 0.243 835 V C 2.415 178.531 176.094 0.037 0.000 1.044 835 V CA 2.054 64.388 62.300 0.057 0.000 0.995 835 V CB -0.438 31.423 31.823 0.064 0.000 0.633 835 V HN 0.134 nan 8.190 nan 0.000 0.446 836 R N 1.037 121.555 120.500 0.030 0.000 2.091 836 R HA -0.134 4.203 4.340 -0.005 0.000 0.238 836 R C 2.125 178.429 176.300 0.006 0.000 1.136 836 R CA 1.990 58.101 56.100 0.018 0.000 0.959 836 R CB -1.188 29.121 30.300 0.014 0.000 0.856 836 R HN 0.478 nan 8.270 nan 0.000 0.437 837 A N 0.144 122.964 122.820 -0.001 0.000 1.917 837 A HA -0.129 4.188 4.320 -0.005 0.000 0.219 837 A C 2.389 179.956 177.584 -0.027 0.000 1.182 837 A CA 2.078 54.099 52.037 -0.026 0.000 0.633 837 A CB -1.101 17.878 19.000 -0.036 0.000 0.819 837 A HN 0.511 nan 8.150 nan 0.000 0.448 838 A N -0.684 122.134 122.820 -0.004 0.000 1.930 838 A HA -0.104 4.213 4.320 -0.005 0.000 0.217 838 A C 1.906 179.499 177.584 0.016 0.000 1.175 838 A CA 1.726 53.768 52.037 0.009 0.000 0.627 838 A CB -0.421 18.596 19.000 0.029 0.000 0.815 838 A HN 0.571 nan 8.150 nan 0.000 0.443 839 E N -0.699 119.511 120.200 0.017 0.000 2.208 839 E HA -0.080 4.267 4.350 -0.005 0.000 0.193 839 E C 2.331 178.940 176.600 0.015 0.000 0.988 839 E CA 0.581 56.993 56.400 0.020 0.000 0.828 839 E CB -0.004 29.708 29.700 0.020 0.000 0.763 839 E HN 0.426 nan 8.360 nan 0.000 0.478 840 R N 0.026 120.529 120.500 0.005 0.000 2.055 840 R HA -0.028 4.309 4.340 -0.005 0.000 0.228 840 R C 2.389 178.693 176.300 0.007 0.000 1.143 840 R CA 0.874 56.975 56.100 0.001 0.000 0.945 840 R CB -0.547 29.744 30.300 -0.016 0.000 0.841 840 R HN 0.228 nan 8.270 nan 0.000 0.429 841 L N 1.123 122.342 121.223 -0.006 0.000 2.187 841 L HA -0.181 4.155 4.340 -0.005 0.000 0.213 841 L C 2.529 179.436 176.870 0.061 0.000 1.100 841 L CA 0.790 55.639 54.840 0.014 0.000 0.765 841 L CB -0.307 41.731 42.059 -0.035 0.000 0.904 841 L HN 0.254 nan 8.230 nan 0.000 0.437 842 L N -0.325 120.926 121.223 0.047 0.000 2.156 842 L HA -0.164 4.173 4.340 -0.005 0.000 0.208 842 L C 2.409 179.308 176.870 0.048 0.000 1.095 842 L CA 1.434 56.306 54.840 0.053 0.000 0.770 842 L CB -0.229 41.855 42.059 0.043 0.000 0.914 842 L HN 0.395 nan 8.230 nan 0.000 0.439 843 E N 0.149 120.373 120.200 0.040 0.000 2.051 843 E HA -0.212 4.135 4.350 -0.005 0.000 0.192 843 E C 2.074 178.700 176.600 0.044 0.000 0.991 843 E CA 1.192 57.613 56.400 0.035 0.000 0.799 843 E CB -0.171 29.545 29.700 0.028 0.000 0.748 843 E HN 0.512 nan 8.360 nan 0.000 0.449 844 A N 0.541 123.394 122.820 0.056 0.000 2.186 844 A HA -0.027 4.289 4.320 -0.005 0.000 0.219 844 A C 1.694 179.324 177.584 0.077 0.000 1.159 844 A CA 1.300 53.381 52.037 0.074 0.000 0.680 844 A CB -0.631 18.434 19.000 0.109 0.000 0.787 844 A HN 0.414 nan 8.150 nan 0.000 0.467 845 G N -2.444 106.398 108.800 0.070 0.000 2.167 845 G HA2 -0.004 3.953 3.960 -0.005 0.000 0.194 845 G HA3 -0.004 3.953 3.960 -0.005 0.000 0.194 845 G C -0.260 174.685 174.900 0.075 0.000 1.027 845 G CA -0.113 45.022 45.100 0.059 0.000 0.717 845 G HN 1.102 nan 8.290 nan 0.000 0.501 846 V N -0.104 119.874 119.914 0.107 0.000 2.567 846 V HA 0.785 4.902 4.120 -0.005 0.000 0.298 846 V C 0.414 176.583 176.094 0.125 0.000 1.047 846 V CA -0.525 61.859 62.300 0.140 0.000 0.880 846 V CB 1.608 33.603 31.823 0.287 0.000 1.009 846 V HN 1.355 nan 8.190 nan 0.000 0.429 847 A N 5.223 128.100 122.820 0.096 0.000 2.309 847 A HA 0.838 5.154 4.320 -0.005 0.000 0.290 847 A C -0.186 177.458 177.584 0.099 0.000 1.206 847 A CA -0.326 51.761 52.037 0.084 0.000 0.850 847 A CB 0.628 19.666 19.000 0.064 0.000 1.118 847 A HN 1.314 nan 8.150 nan 0.000 0.523 848 V N 0.760 120.731 119.914 0.094 0.000 3.040 848 V HA 0.742 4.858 4.120 -0.005 0.000 0.312 848 V C -0.289 175.852 176.094 0.080 0.000 1.115 848 V CA -0.947 61.410 62.300 0.094 0.000 0.998 848 V CB 1.600 33.476 31.823 0.089 0.000 1.042 848 V HN 0.485 nan 8.190 nan 0.000 0.433 849 V N 2.910 122.870 119.914 0.077 0.000 2.350 849 V HA 0.400 4.517 4.120 -0.005 0.000 0.276 849 V C -2.305 173.832 176.094 0.071 0.000 1.028 849 V CA -1.694 60.667 62.300 0.102 0.000 0.860 849 V CB 1.270 33.185 31.823 0.153 0.000 0.990 849 V HN 0.839 nan 8.190 nan 0.000 0.453 850 P HA 0.124 nan 4.420 nan 0.000 0.268 850 P C 0.860 178.227 177.300 0.111 0.000 1.204 850 P CA 0.132 63.279 63.100 0.079 0.000 0.768 850 P CB 0.719 32.470 31.700 0.084 0.000 0.842 851 G N 1.861 110.678 108.800 0.029 0.000 3.279 851 G HA2 -0.057 3.900 3.960 -0.005 0.000 0.230 851 G HA3 -0.057 3.900 3.960 -0.005 0.000 0.230 851 G C 0.974 175.850 174.900 -0.041 0.000 1.230 851 G CA 0.067 45.169 45.100 0.003 0.000 0.891 851 G HN 0.362 nan 8.290 nan 0.000 0.518 852 T N 0.262 114.798 114.554 -0.030 0.000 2.777 852 T HA -0.092 4.255 4.350 -0.005 0.000 0.266 852 T C 1.759 176.294 174.700 -0.275 0.000 1.040 852 T CA 1.131 63.104 62.100 -0.212 0.000 1.141 852 T CB -0.025 68.858 68.868 0.026 0.000 0.868 852 T HN 0.269 nan 8.240 nan 0.000 0.444 853 D N 0.244 120.600 120.400 -0.074 0.000 2.323 853 D HA 0.055 4.691 4.640 -0.005 0.000 0.209 853 D C 1.035 177.226 176.300 -0.182 0.000 0.973 853 D CA 0.566 54.481 54.000 -0.142 0.000 0.874 853 D CB -0.015 40.659 40.800 -0.210 0.000 0.930 853 D HN 0.398 nan 8.370 nan 0.000 0.521 854 F N 0.534 120.358 119.950 -0.210 0.000 2.797 854 F HA 0.276 4.800 4.527 -0.006 0.000 0.302 854 F C 1.519 176.967 175.800 -0.586 0.000 1.130 854 F CA 0.148 57.998 58.000 -0.250 0.000 1.387 854 F CB -0.047 38.823 39.000 -0.216 0.000 1.107 854 F HN -0.140 nan 8.300 nan 0.000 0.577 855 A N 0.276 122.840 122.820 -0.427 0.000 2.969 855 A HA -0.026 4.291 4.320 -0.005 0.000 0.252 855 A C 0.789 178.115 177.584 -0.429 0.000 1.377 855 A CA 0.565 52.266 52.037 -0.560 0.000 0.859 855 A CB -2.044 16.589 19.000 -0.612 0.000 1.077 855 A HN 0.688 nan 8.150 nan 0.000 0.671 856 A N -0.144 122.436 122.820 -0.400 0.000 3.150 856 A HA 0.662 4.979 4.320 -0.005 0.000 0.328 856 A C -0.011 177.509 177.584 -0.107 0.000 1.104 856 A CA -0.461 51.428 52.037 -0.246 0.000 0.937 856 A CB -0.395 18.421 19.000 -0.307 0.000 1.073 856 A HN 0.798 nan 8.150 nan 0.000 0.497 857 F N 0.223 120.230 119.950 0.094 0.000 2.545 857 F HA 0.380 4.904 4.527 -0.005 0.000 0.348 857 F C 1.787 177.718 175.800 0.218 0.000 1.163 857 F CA 1.834 59.909 58.000 0.126 0.000 1.331 857 F CB 0.695 39.748 39.000 0.088 0.000 1.138 857 F HN 0.657 nan 8.300 nan 0.000 0.602 858 G N 0.530 109.537 108.800 0.345 0.000 2.550 858 G HA2 -0.306 3.651 3.960 -0.005 0.000 0.233 858 G HA3 -0.306 3.651 3.960 -0.005 0.000 0.233 858 G C 0.136 175.078 174.900 0.071 0.000 1.170 858 G CA 0.304 45.505 45.100 0.168 0.000 0.693 858 G HN 0.733 nan 8.290 nan 0.000 0.512 859 H N -0.615 118.487 119.070 0.054 0.000 2.490 859 H HA 0.785 5.337 4.556 -0.005 0.000 0.354 859 H C 0.166 175.475 175.328 -0.032 0.000 1.365 859 H CA 0.066 56.117 56.048 0.005 0.000 1.413 859 H CB 1.425 31.180 29.762 -0.012 0.000 1.631 859 H HN 0.485 nan 8.280 nan 0.000 0.607 860 V N 0.001 119.973 119.914 0.096 0.000 2.888 860 V HA 0.344 4.461 4.120 -0.005 0.000 0.309 860 V C -1.001 175.073 176.094 -0.034 0.000 1.114 860 V CA -0.912 61.392 62.300 0.006 0.000 0.940 860 V CB 2.030 33.850 31.823 -0.005 0.000 1.021 860 V HN 0.718 nan 8.190 nan 0.000 0.426 861 R N 5.154 125.581 120.500 -0.121 0.000 2.229 861 R HA 0.686 5.023 4.340 -0.005 0.000 0.332 861 R C -1.645 174.652 176.300 -0.004 0.000 0.989 861 R CA -0.493 55.513 56.100 -0.156 0.000 0.842 861 R CB 1.078 31.094 30.300 -0.473 0.000 1.119 861 R HN 0.587 nan 8.270 nan 0.000 0.456 862 L N 1.235 122.509 121.223 0.085 0.000 2.342 862 L HA 0.586 4.923 4.340 -0.005 0.000 0.271 862 L C -0.138 176.831 176.870 0.165 0.000 1.008 862 L CA -0.710 54.216 54.840 0.143 0.000 0.818 862 L CB 1.775 43.950 42.059 0.194 0.000 1.296 862 L HN 0.361 nan 8.230 nan 0.000 0.427 863 S N 0.437 116.204 115.700 0.111 0.000 2.451 863 S HA 0.568 5.035 4.470 -0.005 0.000 0.301 863 S C -0.253 174.302 174.600 -0.074 0.000 1.116 863 S CA -0.492 57.680 58.200 -0.047 0.000 1.093 863 S CB 0.422 63.585 63.200 -0.062 0.000 1.017 863 S HN 0.663 nan 8.310 nan 0.000 0.482 864 Y N 2.755 123.000 120.300 -0.092 0.000 2.708 864 Y HA 0.654 5.201 4.550 -0.006 0.000 0.287 864 Y C 1.052 176.872 175.900 -0.134 0.000 1.145 864 Y CA -0.384 57.667 58.100 -0.082 0.000 1.249 864 Y CB -0.558 37.884 38.460 -0.030 0.000 1.152 864 Y HN 0.597 nan 8.280 nan 0.000 0.532 865 A N -0.213 122.359 122.820 -0.413 0.000 2.251 865 A HA 0.082 4.398 4.320 -0.005 0.000 0.209 865 A C 1.418 178.842 177.584 -0.266 0.000 1.187 865 A CA 0.667 52.375 52.037 -0.549 0.000 0.823 865 A CB -0.468 17.673 19.000 -1.432 0.000 0.846 865 A HN 0.462 nan 8.150 nan 0.000 0.486 866 T N -1.096 113.350 114.554 -0.180 0.000 2.793 866 T HA 0.348 4.695 4.350 -0.005 0.000 0.299 866 T C 0.831 175.464 174.700 -0.112 0.000 1.038 866 T CA 0.386 62.402 62.100 -0.139 0.000 0.948 866 T CB 0.559 69.369 68.868 -0.097 0.000 1.231 866 T HN 0.322 nan 8.240 nan 0.000 0.538 867 S N -0.558 115.077 115.700 -0.108 0.000 2.572 867 S HA 0.020 4.487 4.470 -0.005 0.000 0.267 867 S C 1.198 175.760 174.600 -0.064 0.000 1.361 867 S CA 0.356 58.498 58.200 -0.096 0.000 1.009 867 S CB 0.311 63.465 63.200 -0.077 0.000 0.888 867 S HN 0.794 nan 8.310 nan 0.000 0.553 868 E N 0.698 120.864 120.200 -0.056 0.000 2.075 868 E HA -0.041 4.305 4.350 -0.005 0.000 0.190 868 E C 1.788 178.360 176.600 -0.047 0.000 0.969 868 E CA 0.313 56.688 56.400 -0.042 0.000 0.815 868 E CB -0.169 29.510 29.700 -0.036 0.000 0.776 868 E HN 0.734 nan 8.360 nan 0.000 0.457 869 E N 0.650 120.823 120.200 -0.046 0.000 2.171 869 E HA -0.207 4.140 4.350 -0.005 0.000 0.197 869 E C 1.525 178.093 176.600 -0.053 0.000 0.997 869 E CA 0.963 57.336 56.400 -0.044 0.000 0.810 869 E CB 0.012 29.689 29.700 -0.038 0.000 0.738 869 E HN 0.235 nan 8.360 nan 0.000 0.467 870 N N 0.115 118.781 118.700 -0.057 0.000 2.290 870 N HA -0.036 4.701 4.740 -0.005 0.000 0.179 870 N C 2.050 177.508 175.510 -0.086 0.000 1.016 870 N CA 0.395 53.407 53.050 -0.064 0.000 0.871 870 N CB -0.376 38.077 38.487 -0.056 0.000 0.987 870 N HN 0.171 nan 8.380 nan 0.000 0.431 871 L N 0.838 122.014 121.223 -0.078 0.000 2.079 871 L HA -0.114 4.222 4.340 -0.005 0.000 0.210 871 L C 2.336 179.117 176.870 -0.148 0.000 1.081 871 L CA 1.077 55.858 54.840 -0.099 0.000 0.752 871 L CB -0.256 41.769 42.059 -0.057 0.000 0.896 871 L HN 0.151 nan 8.230 nan 0.000 0.433 872 R N 0.308 120.742 120.500 -0.111 0.000 2.075 872 R HA -0.155 4.182 4.340 -0.005 0.000 0.232 872 R C 2.186 178.413 176.300 -0.121 0.000 1.126 872 R CA 1.034 57.069 56.100 -0.108 0.000 0.963 872 R CB -0.455 29.803 30.300 -0.071 0.000 0.858 872 R HN 0.335 nan 8.270 nan 0.000 0.435 873 K N 0.693 121.031 120.400 -0.103 0.000 2.209 873 K HA -0.055 4.262 4.320 -0.005 0.000 0.204 873 K C 1.921 178.444 176.600 -0.129 0.000 1.048 873 K CA 1.128 57.361 56.287 -0.089 0.000 0.940 873 K CB 0.062 32.526 32.500 -0.061 0.000 0.729 873 K HN 0.134 nan 8.250 nan 0.000 0.451 874 A N 1.004 123.697 122.820 -0.211 0.000 1.855 874 A HA -0.036 4.281 4.320 -0.005 0.000 0.213 874 A C 1.962 179.161 177.584 -0.643 0.000 1.195 874 A CA 0.730 52.546 52.037 -0.369 0.000 0.610 874 A CB -0.557 18.196 19.000 -0.412 0.000 0.837 874 A HN 0.265 nan 8.150 nan 0.000 0.444 875 L N 0.324 121.198 121.223 -0.582 0.000 2.263 875 L HA -0.257 4.080 4.340 -0.005 0.000 0.216 875 L C 2.612 179.371 176.870 -0.185 0.000 1.111 875 L CA 1.863 56.429 54.840 -0.456 0.000 0.773 875 L CB -0.389 41.530 42.059 -0.234 0.000 0.906 875 L HN 0.735 nan 8.230 nan 0.000 0.439 876 E N -0.090 120.029 120.200 -0.134 0.000 2.122 876 E HA -0.147 4.200 4.350 -0.005 0.000 0.190 876 E C 2.066 178.679 176.600 0.022 0.000 0.977 876 E CA 0.204 56.583 56.400 -0.036 0.000 0.820 876 E CB 0.109 29.788 29.700 -0.035 0.000 0.770 876 E HN 0.389 nan 8.360 nan 0.000 0.462 877 R N 0.361 120.876 120.500 0.025 0.000 2.092 877 R HA -0.028 4.309 4.340 -0.005 0.000 0.231 877 R C 2.334 178.786 176.300 0.255 0.000 1.119 877 R CA 0.996 57.166 56.100 0.117 0.000 0.970 877 R CB -1.044 29.334 30.300 0.130 0.000 0.864 877 R HN 0.329 nan 8.270 nan 0.000 0.440 878 F N 1.614 121.570 119.950 0.009 0.000 2.126 878 F HA -0.256 4.268 4.527 -0.005 0.000 0.299 878 F C 2.740 178.545 175.800 0.008 0.000 1.096 878 F CA 0.494 58.500 58.000 0.010 0.000 1.255 878 F CB -0.346 38.660 39.000 0.011 0.000 0.997 878 F HN 0.107 nan 8.300 nan 0.000 0.479 879 A N 1.319 124.269 122.820 0.216 0.000 1.852 879 A HA -0.289 4.028 4.320 -0.005 0.000 0.217 879 A C 2.138 179.771 177.584 0.081 0.000 1.215 879 A CA 2.378 54.483 52.037 0.114 0.000 0.641 879 A CB -1.086 17.956 19.000 0.071 0.000 0.838 879 A HN 0.366 nan 8.150 nan 0.000 0.450 880 R N -0.936 119.608 120.500 0.072 0.000 2.132 880 R HA -0.161 4.175 4.340 -0.005 0.000 0.233 880 R C 1.926 178.253 176.300 0.046 0.000 1.125 880 R CA 1.666 57.797 56.100 0.051 0.000 0.914 880 R CB -1.447 28.882 30.300 0.049 0.000 0.845 880 R HN 0.291 nan 8.270 nan 0.000 0.431 881 V N 1.813 121.760 119.914 0.055 0.000 2.363 881 V HA -0.202 3.915 4.120 -0.005 0.000 0.254 881 V C 1.769 177.871 176.094 0.012 0.000 1.074 881 V CA 1.402 63.721 62.300 0.031 0.000 1.069 881 V CB -0.471 31.371 31.823 0.031 0.000 0.659 881 V HN 0.189 nan 8.190 nan 0.000 0.455 882 L N 0.000 121.238 121.223 0.024 0.000 2.949 882 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 882 L CA 0.000 54.847 54.840 0.012 0.000 0.813 882 L CB 0.000 42.080 42.059 0.034 0.000 0.961 882 L HN 0.000 nan 8.230 nan 0.000 0.502