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 3ael_1_B DATA FIRST_RESID 503 DATA SEQUENCE AQDITTTLLH PKGDHVLHSH AYPIFQTSTF CFDSTQQGAD LFMGKGEGHI DATA SEQUENCE YSRLGNPTVE QFEEMVCSIE GAAGSAAFGS GMGAISSSTL AFLQKGDHLI DATA SEQUENCE AGDTLYGCTV SLFTHWLPRF GIEVDLIDTS DVEKVKAAWK PNTKMVYLES DATA SEQUENCE PANPTCKVSD IKGIAVVCHE RGARLVVDAT FTSPCFLKPL ELGADIALHS DATA SEQUENCE VSKYINGHGD VIGGVSSAKT AEDIATIKFY RKDAGSLMAP MDAFLCARGM DATA SEQUENCE KTLPIRMQIH MENGLKVAKF LEQHEKIVKV NHPGLESFPG HDIAKKQMTG DATA SEQUENCE YGSTFLFEMK SFEAAKKLME HLKVCTLAVS LGCVDTLIEH PASMTHAAVP DATA SEQUENCE ENIMRKQGIT PELVRISVGI ENVDDIIADL KQALEL 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 503 A HA 0.000 nan 4.320 nan 0.000 0.244 503 A C 0.000 177.585 177.584 0.001 0.000 1.274 503 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 503 A CB 0.000 19.000 19.000 0.000 0.000 0.831 504 Q N 1.033 120.833 119.800 0.000 0.000 2.310 504 Q HA 0.051 4.396 4.340 0.008 0.000 0.315 504 Q C 0.012 176.017 176.000 0.007 0.000 1.081 504 Q CA 0.688 56.493 55.803 0.003 0.000 0.981 504 Q CB 0.427 29.166 28.738 0.002 0.000 1.184 504 Q HN 0.698 nan 8.270 nan 0.000 0.389 505 D N 2.387 122.795 120.400 0.013 0.000 2.341 505 D HA -0.025 4.620 4.640 0.008 0.000 0.245 505 D C 0.916 177.225 176.300 0.014 0.000 1.106 505 D CA -0.375 53.633 54.000 0.014 0.000 0.905 505 D CB 0.677 41.488 40.800 0.019 0.000 1.202 505 D HN 0.586 nan 8.370 nan 0.000 0.426 506 I N 2.456 123.027 120.570 0.003 0.000 2.264 506 I HA -0.241 3.934 4.170 0.008 0.000 0.248 506 I C 2.145 178.259 176.117 -0.004 0.000 1.111 506 I CA 2.111 63.405 61.300 -0.009 0.000 1.382 506 I CB -0.892 37.090 38.000 -0.029 0.000 1.060 506 I HN 0.757 nan 8.210 nan 0.000 0.418 507 T N -2.780 111.777 114.554 0.005 0.000 2.665 507 T HA -0.228 4.127 4.350 0.008 0.000 0.268 507 T C 1.871 176.596 174.700 0.041 0.000 1.035 507 T CA 2.317 64.426 62.100 0.015 0.000 1.151 507 T CB -1.489 67.392 68.868 0.022 0.000 0.862 507 T HN 0.374 nan 8.240 nan 0.000 0.438 508 T N 1.587 116.181 114.554 0.067 0.000 2.777 508 T HA -0.066 4.289 4.350 0.008 0.000 0.266 508 T C 2.297 177.093 174.700 0.159 0.000 1.040 508 T CA 1.714 63.898 62.100 0.141 0.000 1.141 508 T CB -0.972 67.956 68.868 0.099 0.000 0.868 508 T HN 0.514 nan 8.240 nan 0.000 0.444 509 T N 2.656 117.256 114.554 0.076 0.000 2.652 509 T HA -0.008 4.347 4.350 0.008 0.000 0.267 509 T C 1.978 176.692 174.700 0.024 0.000 1.039 509 T CA 1.021 63.152 62.100 0.050 0.000 1.153 509 T CB -0.557 68.317 68.868 0.011 0.000 0.863 509 T HN 0.243 nan 8.240 nan 0.000 0.428 510 L N 0.292 121.513 121.223 -0.004 0.000 2.131 510 L HA -0.018 4.327 4.340 0.008 0.000 0.210 510 L C 2.286 179.119 176.870 -0.061 0.000 1.092 510 L CA 1.008 55.825 54.840 -0.037 0.000 0.759 510 L CB -0.475 41.560 42.059 -0.040 0.000 0.903 510 L HN 0.263 nan 8.230 nan 0.000 0.435 511 L N -1.600 119.581 121.223 -0.069 0.000 2.418 511 L HA -0.064 4.281 4.340 0.008 0.000 0.218 511 L C 0.342 176.930 176.870 -0.469 0.000 1.125 511 L CA 0.391 55.100 54.840 -0.218 0.000 0.835 511 L CB -0.125 41.820 42.059 -0.191 0.000 0.953 511 L HN 0.288 nan 8.230 nan 0.000 0.454 512 H N -0.960 118.115 119.070 0.008 0.000 2.386 512 H HA 0.247 4.806 4.556 0.006 0.000 0.232 512 H C -2.278 173.042 175.328 -0.015 0.000 1.416 512 H CA -1.738 54.318 56.048 0.015 0.000 1.285 512 H CB 0.053 29.832 29.762 0.029 0.000 1.625 512 H HN -0.003 nan 8.280 nan 0.000 0.521 513 P HA 0.043 nan 4.420 nan 0.000 0.269 513 P C -0.035 177.248 177.300 -0.028 0.000 1.215 513 P CA -0.397 62.685 63.100 -0.031 0.000 0.780 513 P CB 1.098 32.752 31.700 -0.077 0.000 0.898 514 K N 0.978 121.354 120.400 -0.040 0.000 2.380 514 K HA 0.503 4.828 4.320 0.008 0.000 0.267 514 K C 0.620 177.179 176.600 -0.068 0.000 0.990 514 K CA 0.830 57.090 56.287 -0.044 0.000 0.946 514 K CB -0.125 32.350 32.500 -0.041 0.000 0.937 514 K HN 0.858 nan 8.250 nan 0.000 0.491 515 G N 1.406 110.168 108.800 -0.063 0.000 2.375 515 G HA2 -0.071 3.894 3.960 0.008 0.000 0.663 515 G HA3 -0.071 3.894 3.960 0.008 0.000 0.663 515 G C -1.682 173.171 174.900 -0.079 0.000 1.391 515 G CA -1.077 43.991 45.100 -0.053 0.000 0.949 515 G HN 0.517 nan 8.290 nan 0.000 0.646 516 D N 0.476 120.862 120.400 -0.024 0.000 2.341 516 D HA 0.366 5.011 4.640 0.008 0.000 0.245 516 D C 0.796 177.074 176.300 -0.036 0.000 1.106 516 D CA 0.312 54.290 54.000 -0.037 0.000 0.905 516 D CB 0.553 41.366 40.800 0.020 0.000 1.202 516 D HN 0.457 nan 8.370 nan 0.000 0.426 517 H N -0.668 118.438 119.070 0.060 0.000 2.771 517 H HA 0.186 4.746 4.556 0.007 0.000 0.364 517 H C -0.106 175.212 175.328 -0.017 0.000 1.133 517 H CA -0.171 55.899 56.048 0.036 0.000 1.423 517 H CB 0.693 30.453 29.762 -0.003 0.000 1.425 517 H HN -0.032 nan 8.280 nan 0.000 0.606 518 V N 4.195 124.141 119.914 0.054 0.000 2.350 518 V HA 0.005 4.130 4.120 0.008 0.000 0.276 518 V C 0.207 176.315 176.094 0.023 0.000 1.028 518 V CA -0.526 61.778 62.300 0.007 0.000 0.860 518 V CB 0.931 32.703 31.823 -0.085 0.000 0.990 518 V HN 0.711 nan 8.190 nan 0.000 0.453 519 L N 6.079 127.332 121.223 0.049 0.000 3.737 519 L HA -0.263 4.082 4.340 0.008 0.000 0.418 519 L C 0.844 177.832 176.870 0.197 0.000 1.216 519 L CA 1.626 56.532 54.840 0.110 0.000 0.915 519 L CB -1.921 40.172 42.059 0.057 0.000 1.834 519 L HN 1.077 nan 8.230 nan 0.000 0.943 520 H N -2.564 116.539 119.070 0.056 0.000 3.179 520 H HA -0.174 4.387 4.556 0.007 0.000 0.250 520 H C 1.089 176.406 175.328 -0.018 0.000 1.142 520 H CA 1.158 57.217 56.048 0.019 0.000 1.165 520 H CB -1.287 28.472 29.762 -0.005 0.000 1.253 520 H HN 0.622 nan 8.280 nan 0.000 0.325 521 S N -0.506 115.250 115.700 0.094 0.000 2.549 521 S HA -0.034 4.441 4.470 0.008 0.000 0.283 521 S C 1.568 176.228 174.600 0.100 0.000 1.320 521 S CA 0.115 58.358 58.200 0.071 0.000 1.058 521 S CB 0.699 63.909 63.200 0.017 0.000 0.882 521 S HN 0.557 nan 8.310 nan 0.000 0.498 522 H N 3.761 122.830 119.070 -0.001 0.000 2.307 522 H HA 0.121 4.681 4.556 0.007 0.000 0.303 522 H C 0.968 176.377 175.328 0.134 0.000 1.073 522 H CA 1.043 57.099 56.048 0.015 0.000 1.338 522 H CB -0.241 29.522 29.762 0.001 0.000 1.389 522 H HN 0.729 nan 8.280 nan 0.000 0.503 523 A N 0.543 123.377 122.820 0.024 0.000 2.371 523 A HA 0.148 4.473 4.320 0.008 0.000 0.257 523 A C -1.028 176.641 177.584 0.142 0.000 1.089 523 A CA -0.313 51.747 52.037 0.040 0.000 0.794 523 A CB -0.219 18.865 19.000 0.140 0.000 1.029 523 A HN 0.523 nan 8.150 nan 0.000 0.488 524 Y N 3.041 123.409 120.300 0.113 0.000 2.465 524 Y HA 0.335 4.889 4.550 0.007 0.000 0.331 524 Y C -1.861 174.165 175.900 0.209 0.000 1.102 524 Y CA -1.256 56.944 58.100 0.167 0.000 1.358 524 Y CB 0.333 38.880 38.460 0.144 0.000 1.213 524 Y HN 0.508 nan 8.280 nan 0.000 0.525 525 P HA 0.059 nan 4.420 nan 0.000 0.268 525 P C -0.820 176.506 177.300 0.044 0.000 1.208 525 P CA 0.213 63.221 63.100 -0.153 0.000 0.777 525 P CB 0.552 31.983 31.700 -0.449 0.000 0.875 526 I N 2.247 122.748 120.570 -0.115 0.000 2.291 526 I HA 0.154 4.329 4.170 0.008 0.000 0.292 526 I C 0.123 176.167 176.117 -0.122 0.000 1.064 526 I CA -0.235 61.042 61.300 -0.038 0.000 1.269 526 I CB -0.219 37.649 38.000 -0.219 0.000 1.418 526 I HN 0.232 nan 8.210 nan 0.000 0.485 527 F N 4.957 124.921 119.950 0.023 0.000 2.652 527 F HA 0.126 4.657 4.527 0.007 0.000 0.352 527 F C 1.134 176.901 175.800 -0.054 0.000 1.259 527 F CA -0.320 57.673 58.000 -0.012 0.000 1.249 527 F CB 0.058 39.098 39.000 0.065 0.000 1.628 527 F HN 0.478 nan 8.300 nan 0.000 0.654 528 Q N 2.537 122.318 119.800 -0.032 0.000 3.026 528 Q HA 0.147 4.492 4.340 0.008 0.000 0.258 528 Q C -0.248 175.698 176.000 -0.091 0.000 1.388 528 Q CA 0.108 55.876 55.803 -0.058 0.000 1.000 528 Q CB 0.143 28.824 28.738 -0.096 0.000 1.634 528 Q HN 0.430 nan 8.270 nan 0.000 0.571 529 T N -0.435 114.066 114.554 -0.089 0.000 2.900 529 T HA 0.453 4.808 4.350 0.008 0.000 0.303 529 T C 0.665 175.246 174.700 -0.199 0.000 1.142 529 T CA 0.058 62.049 62.100 -0.183 0.000 1.007 529 T CB 1.220 69.890 68.868 -0.331 0.000 1.156 529 T HN 0.442 nan 8.240 nan 0.000 0.490 530 S N 1.937 117.507 115.700 -0.216 0.000 2.412 530 S HA 0.228 4.703 4.470 0.008 0.000 0.223 530 S C 1.040 175.468 174.600 -0.286 0.000 1.048 530 S CA 0.318 58.351 58.200 -0.278 0.000 0.954 530 S CB -0.182 62.925 63.200 -0.155 0.000 0.840 530 S HN 0.715 nan 8.310 nan 0.000 0.503 531 T N 0.446 114.892 114.554 -0.180 0.000 2.940 531 T HA 0.706 5.061 4.350 0.008 0.000 0.288 531 T C -1.839 172.621 174.700 -0.401 0.000 1.045 531 T CA -0.804 61.289 62.100 -0.012 0.000 1.018 531 T CB 0.862 69.819 68.868 0.147 0.000 1.151 531 T HN 0.176 nan 8.240 nan 0.000 0.529 532 F N 0.489 120.403 119.950 -0.060 0.000 2.577 532 F HA 0.563 5.094 4.527 0.008 0.000 0.318 532 F C 0.297 175.924 175.800 -0.289 0.000 1.065 532 F CA -0.817 57.120 58.000 -0.105 0.000 0.929 532 F CB 1.253 40.234 39.000 -0.031 0.000 1.237 532 F HN 0.511 nan 8.300 nan 0.000 0.468 533 C N 2.154 121.425 119.300 -0.047 0.000 2.466 533 C HA 0.556 5.021 4.460 0.008 0.000 0.379 533 C C -0.312 174.646 174.990 -0.053 0.000 1.251 533 C CA -0.714 58.232 59.018 -0.120 0.000 2.263 533 C CB -0.293 27.448 27.740 0.002 0.000 2.511 533 C HN 0.414 nan 8.230 nan 0.000 0.573 534 F N 1.290 121.316 119.950 0.127 0.000 2.425 534 F HA 0.298 4.830 4.527 0.008 0.000 0.331 534 F C 1.354 177.204 175.800 0.083 0.000 1.085 534 F CA -0.766 57.299 58.000 0.108 0.000 1.028 534 F CB 0.591 39.658 39.000 0.111 0.000 1.177 534 F HN 0.569 nan 8.300 nan 0.000 0.487 535 D N 0.100 120.672 120.400 0.287 0.000 2.224 535 D HA -0.009 4.636 4.640 0.008 0.000 0.205 535 D C 0.416 176.798 176.300 0.136 0.000 0.965 535 D CA 1.112 55.211 54.000 0.165 0.000 0.852 535 D CB 0.243 41.115 40.800 0.120 0.000 0.947 535 D HN 0.434 nan 8.370 nan 0.000 0.494 536 S N -2.654 113.131 115.700 0.142 0.000 2.615 536 S HA 0.203 4.678 4.470 0.008 0.000 0.268 536 S C 0.729 175.365 174.600 0.059 0.000 1.146 536 S CA -0.626 57.626 58.200 0.087 0.000 0.818 536 S CB 1.358 64.587 63.200 0.047 0.000 1.111 536 S HN -0.137 nan 8.310 nan 0.000 0.465 537 T N 1.225 115.802 114.554 0.038 0.000 2.665 537 T HA -0.185 4.170 4.350 0.008 0.000 0.268 537 T C 1.759 176.420 174.700 -0.066 0.000 1.035 537 T CA 2.294 64.392 62.100 -0.002 0.000 1.151 537 T CB -0.570 68.301 68.868 0.006 0.000 0.862 537 T HN 0.661 nan 8.240 nan 0.000 0.438 538 Q N 0.950 120.724 119.800 -0.043 0.000 2.084 538 Q HA -0.105 4.240 4.340 0.008 0.000 0.202 538 Q C 2.375 178.321 176.000 -0.090 0.000 0.978 538 Q CA 1.557 57.328 55.803 -0.054 0.000 0.844 538 Q CB -0.469 28.253 28.738 -0.026 0.000 0.898 538 Q HN 0.499 nan 8.270 nan 0.000 0.426 539 Q N -0.957 118.791 119.800 -0.087 0.000 2.084 539 Q HA -0.117 4.227 4.340 0.008 0.000 0.202 539 Q C 1.812 177.636 176.000 -0.293 0.000 0.978 539 Q CA 1.731 57.470 55.803 -0.107 0.000 0.844 539 Q CB -0.474 28.256 28.738 -0.013 0.000 0.898 539 Q HN 0.520 nan 8.270 nan 0.000 0.426 540 G N 0.405 108.846 108.800 -0.598 0.000 2.404 540 G HA2 -0.195 3.770 3.960 0.008 0.000 0.215 540 G HA3 -0.195 3.770 3.960 0.008 0.000 0.215 540 G C 1.540 176.145 174.900 -0.493 0.000 1.174 540 G CA 1.163 45.395 45.100 -1.446 0.000 0.780 540 G HN 0.503 nan 8.290 nan 0.000 0.537 541 A N 1.099 123.773 122.820 -0.243 0.000 1.908 541 A HA -0.090 4.235 4.320 0.008 0.000 0.218 541 A C 2.104 179.676 177.584 -0.020 0.000 1.181 541 A CA 2.218 54.216 52.037 -0.066 0.000 0.627 541 A CB -0.464 18.494 19.000 -0.070 0.000 0.818 541 A HN 0.286 nan 8.150 nan 0.000 0.445 542 D N 0.011 120.367 120.400 -0.073 0.000 2.117 542 D HA -0.104 4.540 4.640 0.008 0.000 0.197 542 D C 1.977 178.247 176.300 -0.050 0.000 0.987 542 D CA 0.942 54.913 54.000 -0.048 0.000 0.829 542 D CB -0.371 40.395 40.800 -0.056 0.000 0.961 542 D HN 0.438 nan 8.370 nan 0.000 0.460 543 L N -0.392 120.767 121.223 -0.107 0.000 2.042 543 L HA -0.176 4.169 4.340 0.008 0.000 0.210 543 L C 2.355 179.146 176.870 -0.131 0.000 1.076 543 L CA 0.935 55.691 54.840 -0.139 0.000 0.749 543 L CB -0.452 41.499 42.059 -0.179 0.000 0.893 543 L HN 0.002 nan 8.230 nan 0.000 0.432 544 F N -0.577 119.322 119.950 -0.084 0.000 2.333 544 F HA -0.189 4.343 4.527 0.009 0.000 0.300 544 F C 2.261 178.047 175.800 -0.023 0.000 1.083 544 F CA 1.103 59.082 58.000 -0.035 0.000 1.395 544 F CB -0.195 38.782 39.000 -0.039 0.000 1.056 544 F HN 0.064 nan 8.300 nan 0.000 0.529 545 M N -0.885 118.786 119.600 0.118 0.000 2.431 545 M HA 0.261 4.746 4.480 0.008 0.000 0.237 545 M C 1.316 177.632 176.300 0.027 0.000 1.130 545 M CA 0.555 55.896 55.300 0.069 0.000 1.002 545 M CB 0.137 32.762 32.600 0.041 0.000 1.524 545 M HN 0.174 nan 8.290 nan 0.000 0.482 546 G N 2.254 111.053 108.800 -0.003 0.000 2.160 546 G HA2 -0.275 3.690 3.960 0.008 0.000 0.244 546 G HA3 -0.275 3.690 3.960 0.008 0.000 0.244 546 G C -0.098 174.781 174.900 -0.036 0.000 1.022 546 G CA 0.194 45.277 45.100 -0.029 0.000 0.741 546 G HN 0.482 nan 8.290 nan 0.000 0.508 547 K N 0.227 120.604 120.400 -0.038 0.000 2.244 547 K HA 0.608 4.933 4.320 0.008 0.000 0.260 547 K C 0.871 177.441 176.600 -0.049 0.000 0.951 547 K CA 0.369 56.635 56.287 -0.036 0.000 0.826 547 K CB 1.067 33.552 32.500 -0.024 0.000 1.108 547 K HN 1.629 nan 8.250 nan 0.000 0.433 548 G N 2.334 111.106 108.800 -0.046 0.000 2.760 548 G HA2 -0.163 3.802 3.960 0.008 0.000 0.246 548 G HA3 -0.163 3.802 3.960 0.008 0.000 0.246 548 G C -1.282 173.575 174.900 -0.072 0.000 1.359 548 G CA -0.740 44.331 45.100 -0.048 0.000 0.861 548 G HN 0.562 nan 8.290 nan 0.000 0.541 549 E N 0.246 120.404 120.200 -0.070 0.000 2.195 549 E HA 0.726 5.081 4.350 0.008 0.000 0.271 549 E C 0.581 177.110 176.600 -0.118 0.000 0.923 549 E CA 0.379 56.717 56.400 -0.104 0.000 0.790 549 E CB 1.567 31.225 29.700 -0.070 0.000 1.155 549 E HN 2.104 nan 8.360 nan 0.000 0.402 550 G N 1.636 110.293 108.800 -0.238 0.000 2.362 550 G HA2 0.130 4.095 3.960 0.008 0.000 0.288 550 G HA3 0.130 4.095 3.960 0.008 0.000 0.288 550 G C -1.641 172.918 174.900 -0.569 0.000 1.305 550 G CA -0.968 43.988 45.100 -0.240 0.000 0.910 550 G HN 0.510 nan 8.290 nan 0.000 0.518 551 H N -1.616 117.272 119.070 -0.303 0.000 2.797 551 H HA 0.776 5.337 4.556 0.008 0.000 0.372 551 H C 0.932 176.067 175.328 -0.323 0.000 1.168 551 H CA -0.596 55.101 56.048 -0.584 0.000 1.163 551 H CB 2.181 31.048 29.762 -1.492 0.000 1.778 551 H HN 0.381 nan 8.280 nan 0.000 0.551 552 I N -0.602 119.894 120.570 -0.124 0.000 3.739 552 I HA 0.179 4.353 4.170 0.008 0.000 0.272 552 I C -0.958 175.389 176.117 0.383 0.000 1.167 552 I CA 0.014 61.387 61.300 0.121 0.000 1.386 552 I CB 0.921 38.846 38.000 -0.125 0.000 1.490 552 I HN 0.364 nan 8.210 nan 0.000 0.452 553 Y N -0.204 120.202 120.300 0.177 0.000 2.474 553 Y HA 0.238 4.793 4.550 0.009 0.000 0.326 553 Y C 0.639 176.661 175.900 0.202 0.000 1.160 553 Y CA -0.916 57.331 58.100 0.244 0.000 1.056 553 Y CB 1.564 40.101 38.460 0.129 0.000 1.330 553 Y HN -0.140 nan 8.280 nan 0.000 0.447 554 S N 3.432 119.011 115.700 -0.201 0.000 2.400 554 S HA -0.182 4.293 4.470 0.008 0.000 0.232 554 S C 1.892 176.426 174.600 -0.111 0.000 1.025 554 S CA 1.701 59.846 58.200 -0.092 0.000 0.993 554 S CB -0.191 62.942 63.200 -0.113 0.000 0.808 554 S HN 0.739 nan 8.310 nan 0.000 0.478 555 R N 0.954 121.351 120.500 -0.171 0.000 2.105 555 R HA -0.031 4.314 4.340 0.008 0.000 0.239 555 R C 1.904 178.237 176.300 0.056 0.000 1.135 555 R CA 1.147 57.262 56.100 0.024 0.000 0.967 555 R CB -0.280 30.128 30.300 0.180 0.000 0.861 555 R HN 0.379 nan 8.270 nan 0.000 0.442 556 L N -1.164 120.124 121.223 0.107 0.000 2.179 556 L HA 0.187 4.531 4.340 0.008 0.000 0.208 556 L C 0.872 177.735 176.870 -0.011 0.000 1.096 556 L CA 0.588 55.448 54.840 0.034 0.000 0.779 556 L CB 0.052 42.124 42.059 0.023 0.000 0.922 556 L HN 0.381 nan 8.230 nan 0.000 0.443 557 G N -0.044 108.757 108.800 0.003 0.000 2.299 557 G HA2 0.090 4.054 3.960 0.008 0.000 0.312 557 G HA3 0.090 4.054 3.960 0.008 0.000 0.312 557 G C -1.973 172.943 174.900 0.027 0.000 1.654 557 G CA -0.619 44.484 45.100 0.005 0.000 0.912 557 G HN -0.058 nan 8.290 nan 0.000 0.667 558 N N 2.930 121.623 118.700 -0.012 0.000 2.354 558 N HA 0.481 5.226 4.740 0.008 0.000 0.287 558 N C -2.004 173.408 175.510 -0.164 0.000 1.016 558 N CA -1.960 51.055 53.050 -0.057 0.000 0.871 558 N CB 3.490 41.996 38.487 0.032 0.000 1.299 558 N HN 0.051 nan 8.380 nan 0.000 0.482 559 P HA -0.040 nan 4.420 nan 0.000 0.217 559 P C 1.024 178.258 177.300 -0.110 0.000 1.150 559 P CA 1.420 64.282 63.100 -0.398 0.000 0.832 559 P CB 0.303 31.484 31.700 -0.866 0.000 0.787 560 T N -0.779 113.850 114.554 0.124 0.000 2.777 560 T HA -0.080 4.275 4.350 0.008 0.000 0.266 560 T C 1.848 176.589 174.700 0.068 0.000 1.040 560 T CA 1.201 63.434 62.100 0.221 0.000 1.141 560 T CB -1.014 68.086 68.868 0.385 0.000 0.868 560 T HN -0.102 nan 8.240 nan 0.000 0.444 561 V N 1.720 121.670 119.914 0.060 0.000 2.295 561 V HA -0.182 3.943 4.120 0.008 0.000 0.246 561 V C 2.450 178.570 176.094 0.043 0.000 1.049 561 V CA 1.699 64.038 62.300 0.065 0.000 1.024 561 V CB -0.703 31.139 31.823 0.033 0.000 0.648 561 V HN 0.535 nan 8.190 nan 0.000 0.447 562 E N -0.280 119.900 120.200 -0.033 0.000 2.118 562 E HA -0.283 4.072 4.350 0.008 0.000 0.195 562 E C 2.316 178.840 176.600 -0.127 0.000 0.992 562 E CA 1.267 57.625 56.400 -0.070 0.000 0.804 562 E CB -0.197 29.466 29.700 -0.062 0.000 0.741 562 E HN 0.577 nan 8.360 nan 0.000 0.458 563 Q N 0.101 119.771 119.800 -0.217 0.000 2.084 563 Q HA -0.195 4.150 4.340 0.008 0.000 0.202 563 Q C 2.022 177.944 176.000 -0.130 0.000 0.978 563 Q CA 1.308 56.932 55.803 -0.298 0.000 0.844 563 Q CB -0.136 28.215 28.738 -0.644 0.000 0.898 563 Q HN 0.347 nan 8.270 nan 0.000 0.426 564 F N 1.477 121.331 119.950 -0.159 0.000 2.146 564 F HA -0.165 4.366 4.527 0.007 0.000 0.298 564 F C 1.916 177.666 175.800 -0.084 0.000 1.096 564 F CA 1.583 59.520 58.000 -0.105 0.000 1.275 564 F CB 0.054 39.011 39.000 -0.071 0.000 1.008 564 F HN 0.110 nan 8.300 nan 0.000 0.480 565 E N 0.202 120.286 120.200 -0.194 0.000 2.097 565 E HA -0.274 4.081 4.350 0.008 0.000 0.196 565 E C 2.022 178.466 176.600 -0.258 0.000 1.000 565 E CA 1.861 58.104 56.400 -0.260 0.000 0.804 565 E CB -0.257 29.380 29.700 -0.105 0.000 0.740 565 E HN 0.602 nan 8.360 nan 0.000 0.454 566 E N 0.228 120.307 120.200 -0.202 0.000 2.077 566 E HA -0.174 4.181 4.350 0.008 0.000 0.193 566 E C 2.073 178.561 176.600 -0.186 0.000 0.989 566 E CA 1.051 57.352 56.400 -0.165 0.000 0.800 566 E CB -0.029 29.588 29.700 -0.140 0.000 0.746 566 E HN 0.255 nan 8.360 nan 0.000 0.452 567 M N 0.086 119.544 119.600 -0.238 0.000 2.080 567 M HA -0.190 4.295 4.480 0.008 0.000 0.260 567 M C 2.360 178.505 176.300 -0.258 0.000 1.068 567 M CA 1.242 56.406 55.300 -0.226 0.000 1.109 567 M CB -0.203 32.266 32.600 -0.218 0.000 1.342 567 M HN 0.032 nan 8.290 nan 0.000 0.405 568 V N -0.540 119.132 119.914 -0.404 0.000 2.295 568 V HA -0.313 3.812 4.120 0.008 0.000 0.246 568 V C 2.464 178.449 176.094 -0.181 0.000 1.049 568 V CA 1.828 63.930 62.300 -0.329 0.000 1.024 568 V CB -0.778 30.782 31.823 -0.438 0.000 0.648 568 V HN 0.693 nan 8.190 nan 0.000 0.447 569 C N 1.099 120.300 119.300 -0.164 0.000 2.401 569 C HA -0.195 4.270 4.460 0.008 0.000 0.276 569 C C 3.386 178.331 174.990 -0.075 0.000 1.233 569 C CA 1.746 60.708 59.018 -0.094 0.000 1.753 569 C CB -1.113 26.575 27.740 -0.086 0.000 2.029 569 C HN 0.796 nan 8.230 nan 0.000 0.478 570 S N 0.382 116.029 115.700 -0.088 0.000 2.359 570 S HA -0.219 4.256 4.470 0.008 0.000 0.224 570 S C 1.889 176.454 174.600 -0.058 0.000 1.035 570 S CA 1.890 60.050 58.200 -0.066 0.000 1.018 570 S CB -0.900 62.261 63.200 -0.066 0.000 0.876 570 S HN 0.750 nan 8.310 nan 0.000 0.448 571 I N 1.395 121.920 120.570 -0.075 0.000 2.439 571 I HA -0.084 4.091 4.170 0.008 0.000 0.251 571 I C 2.219 178.311 176.117 -0.041 0.000 1.139 571 I CA 1.324 62.585 61.300 -0.065 0.000 1.438 571 I CB -0.125 37.821 38.000 -0.090 0.000 1.085 571 I HN 0.225 nan 8.210 nan 0.000 0.427 572 E N 0.976 121.156 120.200 -0.033 0.000 2.274 572 E HA -0.046 4.309 4.350 0.008 0.000 0.194 572 E C 1.455 178.054 176.600 -0.002 0.000 0.996 572 E CA 0.868 57.269 56.400 0.001 0.000 0.840 572 E CB -0.234 29.478 29.700 0.021 0.000 0.772 572 E HN 0.641 nan 8.360 nan 0.000 0.491 573 G N 1.564 110.355 108.800 -0.015 0.000 2.246 573 G HA2 -0.263 3.702 3.960 0.008 0.000 0.273 573 G HA3 -0.263 3.702 3.960 0.008 0.000 0.273 573 G C 0.336 175.231 174.900 -0.008 0.000 1.055 573 G CA 0.426 45.519 45.100 -0.013 0.000 0.851 573 G HN 0.506 nan 8.290 nan 0.000 0.500 574 A N -0.803 122.012 122.820 -0.008 0.000 2.252 574 A HA 0.944 5.269 4.320 0.008 0.000 0.305 574 A C 1.574 179.157 177.584 -0.001 0.000 1.097 574 A CA 0.548 52.586 52.037 0.001 0.000 0.849 574 A CB 0.794 19.800 19.000 0.009 0.000 1.142 574 A HN 1.652 nan 8.150 nan 0.000 0.499 575 A N -0.438 122.387 122.820 0.008 0.000 2.016 575 A HA 0.480 4.805 4.320 0.008 0.000 0.217 575 A C 1.096 178.683 177.584 0.005 0.000 1.162 575 A CA 1.507 53.549 52.037 0.008 0.000 0.662 575 A CB -0.456 18.555 19.000 0.018 0.000 0.812 575 A HN 2.201 nan 8.150 nan 0.000 0.450 576 G N -2.498 106.308 108.800 0.011 0.000 2.489 576 G HA2 0.487 4.452 3.960 0.008 0.000 0.291 576 G HA3 0.487 4.452 3.960 0.008 0.000 0.291 576 G C -1.255 173.655 174.900 0.016 0.000 1.487 576 G CA 0.038 45.141 45.100 0.004 0.000 0.795 576 G HN 0.306 nan 8.290 nan 0.000 0.513 577 S N -1.141 114.557 115.700 -0.005 0.000 2.548 577 S HA 0.883 5.358 4.470 0.008 0.000 0.286 577 S C -0.244 174.354 174.600 -0.003 0.000 1.098 577 S CA -0.133 58.072 58.200 0.007 0.000 0.930 577 S CB 1.893 65.061 63.200 -0.054 0.000 1.070 577 S HN 1.707 nan 8.310 nan 0.000 0.480 578 A N 1.377 124.217 122.820 0.033 0.000 2.330 578 A HA 0.863 5.188 4.320 0.008 0.000 0.313 578 A C -0.255 177.211 177.584 -0.197 0.000 1.124 578 A CA -0.696 51.273 52.037 -0.113 0.000 0.774 578 A CB 0.915 19.853 19.000 -0.103 0.000 1.198 578 A HN 1.037 nan 8.150 nan 0.000 0.465 579 A N 1.633 124.298 122.820 -0.258 0.000 2.295 579 A HA 0.905 5.230 4.320 0.008 0.000 0.318 579 A C -0.787 176.500 177.584 -0.495 0.000 1.134 579 A CA -0.188 51.791 52.037 -0.095 0.000 0.827 579 A CB 0.257 19.361 19.000 0.173 0.000 1.136 579 A HN 0.755 nan 8.150 nan 0.000 0.493 580 F N -0.693 119.339 119.950 0.135 0.000 2.675 580 F HA 0.546 5.078 4.527 0.008 0.000 0.324 580 F C 1.502 177.343 175.800 0.069 0.000 1.106 580 F CA 0.001 58.060 58.000 0.099 0.000 0.970 580 F CB 1.685 40.752 39.000 0.110 0.000 1.385 580 F HN 0.600 nan 8.300 nan 0.000 0.489 581 G N -0.433 108.532 108.800 0.274 0.000 2.598 581 G HA2 0.303 4.268 3.960 0.008 0.000 0.215 581 G HA3 0.303 4.268 3.960 0.008 0.000 0.215 581 G C -0.244 174.733 174.900 0.129 0.000 1.131 581 G CA 0.880 46.068 45.100 0.148 0.000 0.785 581 G HN 0.650 nan 8.290 nan 0.000 0.539 582 S N -3.542 112.259 115.700 0.169 0.000 2.595 582 S HA 0.486 4.961 4.470 0.008 0.000 0.270 582 S C 0.995 175.663 174.600 0.112 0.000 1.145 582 S CA 0.170 58.435 58.200 0.109 0.000 0.825 582 S CB 0.975 64.218 63.200 0.071 0.000 1.107 582 S HN 0.419 nan 8.310 nan 0.000 0.461 583 G N 0.824 109.671 108.800 0.078 0.000 2.442 583 G HA2 -0.157 3.808 3.960 0.008 0.000 0.219 583 G HA3 -0.157 3.808 3.960 0.008 0.000 0.219 583 G C 1.129 176.042 174.900 0.022 0.000 1.141 583 G CA 1.243 46.380 45.100 0.063 0.000 0.763 583 G HN 0.558 nan 8.290 nan 0.000 0.554 584 M N 1.129 120.745 119.600 0.027 0.000 2.159 584 M HA 0.033 4.517 4.480 0.008 0.000 0.263 584 M C 2.796 179.068 176.300 -0.047 0.000 1.063 584 M CA 1.041 56.350 55.300 0.014 0.000 1.110 584 M CB -1.699 30.930 32.600 0.048 0.000 1.374 584 M HN 0.258 nan 8.290 nan 0.000 0.411 585 G N -0.003 108.769 108.800 -0.047 0.000 2.440 585 G HA2 -0.116 3.849 3.960 0.008 0.000 0.218 585 G HA3 -0.116 3.849 3.960 0.008 0.000 0.218 585 G C 1.679 176.195 174.900 -0.640 0.000 1.154 585 G CA 1.342 46.356 45.100 -0.143 0.000 0.767 585 G HN 0.543 nan 8.290 nan 0.000 0.552 586 A N 0.673 123.096 122.820 -0.661 0.000 1.902 586 A HA 0.050 4.375 4.320 0.008 0.000 0.217 586 A C 2.420 179.775 177.584 -0.381 0.000 1.181 586 A CA 1.338 52.850 52.037 -0.874 0.000 0.623 586 A CB -0.357 18.543 19.000 -0.167 0.000 0.818 586 A HN 0.381 nan 8.150 nan 0.000 0.443 587 I N -0.650 119.835 120.570 -0.142 0.000 2.179 587 I HA -0.233 3.942 4.170 0.008 0.000 0.242 587 I C 2.792 178.894 176.117 -0.025 0.000 1.088 587 I CA 1.464 62.774 61.300 0.016 0.000 1.357 587 I CB -0.369 37.655 38.000 0.038 0.000 1.051 587 I HN 0.239 nan 8.210 nan 0.000 0.409 588 S N 0.319 115.970 115.700 -0.081 0.000 2.353 588 S HA -0.190 4.285 4.470 0.008 0.000 0.222 588 S C 2.146 176.618 174.600 -0.214 0.000 1.035 588 S CA 1.965 60.132 58.200 -0.056 0.000 1.025 588 S CB -0.192 63.011 63.200 0.006 0.000 0.902 588 S HN 0.397 nan 8.310 nan 0.000 0.440 589 S N 0.973 116.500 115.700 -0.289 0.000 2.453 589 S HA 0.043 4.518 4.470 0.008 0.000 0.231 589 S C 1.786 176.199 174.600 -0.311 0.000 1.005 589 S CA 0.576 58.526 58.200 -0.416 0.000 0.949 589 S CB -0.078 63.044 63.200 -0.130 0.000 0.774 589 S HN 0.411 nan 8.310 nan 0.000 0.510 590 S N 0.744 116.374 115.700 -0.116 0.000 2.548 590 S HA 0.034 4.509 4.470 0.008 0.000 0.215 590 S C 1.917 176.653 174.600 0.228 0.000 0.976 590 S CA 0.803 59.081 58.200 0.129 0.000 0.908 590 S CB 0.108 63.414 63.200 0.176 0.000 0.781 590 S HN 0.826 nan 8.310 nan 0.000 0.519 591 T N -0.295 114.300 114.554 0.068 0.000 3.151 591 T HA 0.288 4.643 4.350 0.008 0.000 0.239 591 T C 1.589 176.283 174.700 -0.011 0.000 0.979 591 T CA -0.155 62.007 62.100 0.102 0.000 1.194 591 T CB -0.673 68.242 68.868 0.078 0.000 0.982 591 T HN 0.184 nan 8.240 nan 0.000 0.428 592 L N 1.565 122.686 121.223 -0.169 0.000 2.456 592 L HA 0.228 4.573 4.340 0.008 0.000 0.224 592 L C 3.018 179.635 176.870 -0.423 0.000 1.148 592 L CA 0.743 55.458 54.840 -0.209 0.000 0.825 592 L CB -0.530 41.464 42.059 -0.107 0.000 0.937 592 L HN 0.454 nan 8.230 nan 0.000 0.450 593 A N -0.607 121.764 122.820 -0.748 0.000 2.121 593 A HA -0.089 4.236 4.320 0.008 0.000 0.218 593 A C 1.748 178.915 177.584 -0.695 0.000 1.154 593 A CA 1.316 52.919 52.037 -0.723 0.000 0.679 593 A CB -0.317 18.174 19.000 -0.848 0.000 0.795 593 A HN 0.405 nan 8.150 nan 0.000 0.458 594 F N -1.278 118.632 119.950 -0.067 0.000 2.577 594 F HA 0.350 4.881 4.527 0.008 0.000 0.276 594 F C 0.541 176.329 175.800 -0.021 0.000 1.032 594 F CA -0.431 57.554 58.000 -0.025 0.000 1.297 594 F CB 0.025 39.011 39.000 -0.022 0.000 1.061 594 F HN -0.128 nan 8.300 nan 0.000 0.680 595 L N 2.512 123.815 121.223 0.134 0.000 2.380 595 L HA 0.295 4.640 4.340 0.008 0.000 0.273 595 L C -0.138 176.766 176.870 0.057 0.000 1.138 595 L CA -0.130 54.753 54.840 0.072 0.000 0.832 595 L CB 0.736 42.813 42.059 0.029 0.000 1.124 595 L HN 0.232 nan 8.230 nan 0.000 0.454 596 Q N 2.194 122.026 119.800 0.054 0.000 2.605 596 Q HA 0.391 4.736 4.340 0.008 0.000 0.296 596 Q C -1.001 175.034 176.000 0.059 0.000 1.056 596 Q CA -1.222 54.614 55.803 0.055 0.000 0.778 596 Q CB 1.794 30.557 28.738 0.041 0.000 1.497 596 Q HN 0.370 nan 8.270 nan 0.000 0.443 597 K N -0.349 120.090 120.400 0.066 0.000 2.530 597 K HA 0.078 4.403 4.320 0.008 0.000 0.280 597 K C 0.650 177.275 176.600 0.043 0.000 1.004 597 K CA 1.847 58.173 56.287 0.064 0.000 1.071 597 K CB -0.552 31.985 32.500 0.063 0.000 0.876 597 K HN 0.915 nan 8.250 nan 0.000 0.487 598 G N 3.035 111.857 108.800 0.036 0.000 2.241 598 G HA2 -0.210 3.755 3.960 0.008 0.000 0.244 598 G HA3 -0.210 3.755 3.960 0.008 0.000 0.244 598 G C -0.331 174.582 174.900 0.023 0.000 0.998 598 G CA 0.214 45.328 45.100 0.023 0.000 0.621 598 G HN 0.724 nan 8.290 nan 0.000 0.519 599 D N 0.147 120.564 120.400 0.028 0.000 2.344 599 D HA 0.564 5.209 4.640 0.008 0.000 0.244 599 D C 0.206 176.529 176.300 0.039 0.000 1.134 599 D CA 0.199 54.213 54.000 0.023 0.000 0.930 599 D CB 1.012 41.819 40.800 0.012 0.000 1.175 599 D HN 0.435 nan 8.370 nan 0.000 0.437 600 H N -0.018 118.981 119.070 -0.118 0.000 2.538 600 H HA 0.537 5.098 4.556 0.008 0.000 0.353 600 H C -1.653 173.545 175.328 -0.216 0.000 1.109 600 H CA -0.947 55.003 56.048 -0.163 0.000 1.192 600 H CB 0.955 30.603 29.762 -0.189 0.000 1.555 600 H HN 0.166 nan 8.280 nan 0.000 0.518 601 L N 5.846 126.682 121.223 -0.645 0.000 2.341 601 L HA 0.536 4.881 4.340 0.008 0.000 0.278 601 L C -1.472 174.936 176.870 -0.769 0.000 1.005 601 L CA -0.428 54.040 54.840 -0.620 0.000 0.818 601 L CB 1.056 42.825 42.059 -0.483 0.000 1.259 601 L HN 0.731 nan 8.230 nan 0.000 0.418 602 I N 5.160 125.380 120.570 -0.584 0.000 2.321 602 I HA 0.692 4.866 4.170 0.008 0.000 0.291 602 I C -0.051 175.966 176.117 -0.167 0.000 0.998 602 I CA -0.316 60.773 61.300 -0.352 0.000 1.227 602 I CB 1.517 39.358 38.000 -0.264 0.000 1.368 602 I HN 0.846 nan 8.210 nan 0.000 0.466 603 A N 4.699 127.471 122.820 -0.080 0.000 2.413 603 A HA 0.806 5.131 4.320 0.008 0.000 0.307 603 A C 0.088 177.752 177.584 0.132 0.000 1.087 603 A CA -0.633 51.454 52.037 0.082 0.000 0.750 603 A CB 1.253 20.319 19.000 0.110 0.000 1.296 603 A HN 0.748 nan 8.150 nan 0.000 0.423 604 G N 0.303 109.220 108.800 0.195 0.000 2.484 604 G HA2 0.308 4.273 3.960 0.008 0.000 0.235 604 G HA3 0.308 4.273 3.960 0.008 0.000 0.235 604 G C 0.349 175.328 174.900 0.132 0.000 1.282 604 G CA 0.550 45.736 45.100 0.143 0.000 0.857 604 G HN 0.858 nan 8.290 nan 0.000 0.571 605 D N -0.576 119.878 120.400 0.091 0.000 2.317 605 D HA -0.028 4.617 4.640 0.008 0.000 0.211 605 D C 0.877 177.219 176.300 0.071 0.000 0.966 605 D CA 0.608 54.653 54.000 0.074 0.000 0.876 605 D CB 0.001 40.833 40.800 0.052 0.000 0.927 605 D HN 0.173 nan 8.370 nan 0.000 0.519 606 T N 0.968 115.567 114.554 0.075 0.000 2.893 606 T HA 0.560 4.915 4.350 0.008 0.000 0.324 606 T C -0.222 174.528 174.700 0.083 0.000 1.082 606 T CA -0.622 61.516 62.100 0.063 0.000 0.983 606 T CB 0.835 69.726 68.868 0.038 0.000 1.005 606 T HN 0.031 nan 8.240 nan 0.000 0.475 607 L N 1.955 123.243 121.223 0.108 0.000 2.350 607 L HA 0.551 4.896 4.340 0.008 0.000 0.260 607 L C -0.456 176.509 176.870 0.159 0.000 1.015 607 L CA -1.677 53.231 54.840 0.112 0.000 0.821 607 L CB 1.555 43.653 42.059 0.063 0.000 1.370 607 L HN 0.509 nan 8.230 nan 0.000 0.416 608 Y N 0.922 121.230 120.300 0.013 0.000 2.904 608 Y HA -0.038 4.518 4.550 0.009 0.000 0.336 608 Y C 1.262 177.023 175.900 -0.233 0.000 1.263 608 Y CA 0.711 58.771 58.100 -0.067 0.000 1.547 608 Y CB 1.036 39.458 38.460 -0.063 0.000 1.272 608 Y HN 0.715 nan 8.280 nan 0.000 0.596 609 G N 3.478 111.497 108.800 -1.302 0.000 2.529 609 G HA2 -0.333 3.632 3.960 0.008 0.000 0.219 609 G HA3 -0.333 3.632 3.960 0.008 0.000 0.219 609 G C 1.521 175.913 174.900 -0.846 0.000 1.177 609 G CA 1.230 45.700 45.100 -1.050 0.000 0.773 609 G HN 0.823 nan 8.290 nan 0.000 0.573 610 C N 0.481 119.084 119.300 -1.162 0.000 2.432 610 C HA 0.043 4.508 4.460 0.008 0.000 0.280 610 C C 3.189 177.973 174.990 -0.344 0.000 1.353 610 C CA 1.309 60.029 59.018 -0.497 0.000 1.766 610 C CB -1.068 26.556 27.740 -0.194 0.000 1.924 610 C HN 0.465 nan 8.230 nan 0.000 0.509 611 T N 1.012 115.333 114.554 -0.388 0.000 2.788 611 T HA -0.129 4.226 4.350 0.008 0.000 0.268 611 T C 1.887 176.198 174.700 -0.648 0.000 1.044 611 T CA 1.431 63.213 62.100 -0.530 0.000 1.139 611 T CB -0.249 68.369 68.868 -0.417 0.000 0.867 611 T HN 0.385 nan 8.240 nan 0.000 0.454 612 V N 1.360 121.032 119.914 -0.404 0.000 2.295 612 V HA -0.182 3.943 4.120 0.008 0.000 0.246 612 V C 2.735 178.730 176.094 -0.165 0.000 1.049 612 V CA 2.031 64.188 62.300 -0.237 0.000 1.024 612 V CB -0.870 30.853 31.823 -0.166 0.000 0.648 612 V HN 0.530 nan 8.190 nan 0.000 0.447 613 S N -0.209 115.383 115.700 -0.180 0.000 2.359 613 S HA -0.224 4.251 4.470 0.008 0.000 0.224 613 S C 1.991 176.612 174.600 0.036 0.000 1.035 613 S CA 2.117 60.263 58.200 -0.090 0.000 1.018 613 S CB -0.403 62.740 63.200 -0.095 0.000 0.876 613 S HN 0.424 nan 8.310 nan 0.000 0.448 614 L N 0.747 121.984 121.223 0.024 0.000 2.012 614 L HA 0.059 4.404 4.340 0.008 0.000 0.210 614 L C 2.056 179.089 176.870 0.271 0.000 1.073 614 L CA 2.015 56.972 54.840 0.194 0.000 0.748 614 L CB -0.804 41.249 42.059 -0.009 0.000 0.891 614 L HN 0.514 nan 8.230 nan 0.000 0.431 615 F N -2.011 117.931 119.950 -0.014 0.000 2.456 615 F HA -0.108 4.424 4.527 0.008 0.000 0.298 615 F C 2.098 177.865 175.800 -0.054 0.000 1.104 615 F CA 0.710 58.677 58.000 -0.054 0.000 1.435 615 F CB -0.075 38.860 39.000 -0.108 0.000 1.078 615 F HN 0.105 nan 8.300 nan 0.000 0.546 616 T N -2.533 112.098 114.554 0.129 0.000 3.000 616 T HA -0.043 4.311 4.350 0.008 0.000 0.248 616 T C 1.274 175.950 174.700 -0.041 0.000 1.034 616 T CA 0.558 62.677 62.100 0.032 0.000 1.060 616 T CB 0.046 68.922 68.868 0.013 0.000 0.983 616 T HN 0.259 nan 8.240 nan 0.000 0.482 617 H N -1.405 117.544 119.070 -0.202 0.000 2.393 617 H HA 0.200 4.760 4.556 0.008 0.000 0.307 617 H C 1.548 176.562 175.328 -0.523 0.000 1.038 617 H CA 0.949 56.727 56.048 -0.448 0.000 1.351 617 H CB 0.088 29.421 29.762 -0.715 0.000 1.464 617 H HN 0.313 nan 8.280 nan 0.000 0.575 618 W N -0.228 120.992 121.300 -0.133 0.000 2.480 618 W HA 0.062 4.727 4.660 0.008 0.000 0.299 618 W C 1.863 178.065 176.519 -0.528 0.000 1.187 618 W CA -0.096 57.021 57.345 -0.380 0.000 1.347 618 W CB -0.270 29.111 29.460 -0.130 0.000 1.121 618 W HN 0.130 nan 8.180 nan 0.000 0.533 619 L N 0.607 121.858 121.223 0.047 0.000 2.043 619 L HA -0.165 4.180 4.340 0.008 0.000 0.212 619 L C -0.617 176.223 176.870 -0.050 0.000 1.075 619 L CA 2.128 57.009 54.840 0.068 0.000 0.752 619 L CB -2.141 39.976 42.059 0.096 0.000 0.891 619 L HN -0.160 nan 8.230 nan 0.000 0.432 620 P HA -0.092 nan 4.420 nan 0.000 0.223 620 P C 1.369 178.570 177.300 -0.164 0.000 1.151 620 P CA 1.082 64.113 63.100 -0.114 0.000 0.787 620 P CB -0.002 31.624 31.700 -0.124 0.000 0.788 621 R N -1.248 119.048 120.500 -0.339 0.000 2.189 621 R HA 0.013 4.358 4.340 0.008 0.000 0.223 621 R C 1.301 177.528 176.300 -0.122 0.000 1.092 621 R CA 0.933 56.833 56.100 -0.334 0.000 0.989 621 R CB -0.596 29.387 30.300 -0.528 0.000 0.876 621 R HN 0.300 nan 8.270 nan 0.000 0.457 622 F N -0.393 119.591 119.950 0.056 0.000 2.645 622 F HA 0.248 4.780 4.527 0.008 0.000 0.300 622 F C 1.355 177.175 175.800 0.034 0.000 1.115 622 F CA -0.176 57.860 58.000 0.059 0.000 1.355 622 F CB 0.857 39.908 39.000 0.085 0.000 1.026 622 F HN 0.139 nan 8.300 nan 0.000 0.536 623 G N 1.666 110.551 108.800 0.142 0.000 2.143 623 G HA2 -0.326 3.639 3.960 0.008 0.000 0.248 623 G HA3 -0.326 3.639 3.960 0.008 0.000 0.248 623 G C 0.002 174.943 174.900 0.069 0.000 0.991 623 G CA -0.246 44.904 45.100 0.083 0.000 0.689 623 G HN 0.364 nan 8.290 nan 0.000 0.522 624 I N 1.250 121.864 120.570 0.074 0.000 2.315 624 I HA 0.319 4.494 4.170 0.008 0.000 0.291 624 I C 0.500 176.624 176.117 0.012 0.000 1.006 624 I CA -0.588 60.738 61.300 0.043 0.000 1.265 624 I CB 1.029 39.058 38.000 0.049 0.000 1.387 624 I HN 0.147 nan 8.210 nan 0.000 0.475 625 E N 5.573 125.790 120.200 0.028 0.000 2.313 625 E HA 0.448 4.803 4.350 0.008 0.000 0.276 625 E C -1.073 175.549 176.600 0.037 0.000 1.031 625 E CA -0.513 55.923 56.400 0.060 0.000 0.857 625 E CB 1.713 31.481 29.700 0.113 0.000 1.040 625 E HN 0.254 nan 8.360 nan 0.000 0.408 626 V N 3.346 123.261 119.914 0.001 0.000 2.577 626 V HA 0.236 4.361 4.120 0.008 0.000 0.303 626 V C -0.829 175.247 176.094 -0.030 0.000 1.042 626 V CA -0.934 61.304 62.300 -0.103 0.000 0.872 626 V CB 1.960 33.715 31.823 -0.112 0.000 0.998 626 V HN 0.663 nan 8.190 nan 0.000 0.423 627 D N 4.470 124.832 120.400 -0.063 0.000 2.391 627 D HA 0.498 5.143 4.640 0.008 0.000 0.245 627 D C -0.604 175.689 176.300 -0.013 0.000 1.069 627 D CA -0.273 53.736 54.000 0.014 0.000 0.831 627 D CB 2.725 43.588 40.800 0.105 0.000 1.204 627 D HN 0.331 nan 8.370 nan 0.000 0.503 628 L N 3.782 125.018 121.223 0.023 0.000 2.265 628 L HA 0.511 4.856 4.340 0.008 0.000 0.288 628 L C 0.348 177.244 176.870 0.044 0.000 1.058 628 L CA -0.604 54.263 54.840 0.045 0.000 0.809 628 L CB 0.431 42.528 42.059 0.062 0.000 1.179 628 L HN 0.322 nan 8.230 nan 0.000 0.429 629 I N -1.163 119.437 120.570 0.050 0.000 3.074 629 I HA 0.475 4.650 4.170 0.008 0.000 0.310 629 I C -0.639 175.511 176.117 0.055 0.000 1.153 629 I CA -1.006 60.324 61.300 0.050 0.000 0.993 629 I CB 2.092 40.124 38.000 0.055 0.000 1.237 629 I HN 0.270 nan 8.210 nan 0.000 0.443 630 D N 2.327 122.756 120.400 0.048 0.000 2.383 630 D HA 0.128 4.773 4.640 0.008 0.000 0.245 630 D C 1.129 177.459 176.300 0.050 0.000 1.263 630 D CA 0.193 54.219 54.000 0.045 0.000 0.936 630 D CB 0.752 41.571 40.800 0.033 0.000 1.053 630 D HN 0.736 nan 8.370 nan 0.000 0.507 631 T N -0.518 114.070 114.554 0.057 0.000 3.148 631 T HA -0.092 4.263 4.350 0.008 0.000 0.253 631 T C 1.697 176.427 174.700 0.050 0.000 1.134 631 T CA 0.464 62.600 62.100 0.060 0.000 1.051 631 T CB -0.266 68.642 68.868 0.068 0.000 0.959 631 T HN 0.251 nan 8.240 nan 0.000 0.525 632 S N 0.472 116.197 115.700 0.042 0.000 2.555 632 S HA 0.002 4.477 4.470 0.008 0.000 0.230 632 S C 0.368 174.982 174.600 0.024 0.000 0.978 632 S CA 0.037 58.256 58.200 0.031 0.000 0.934 632 S CB -0.316 62.895 63.200 0.019 0.000 0.766 632 S HN 0.493 nan 8.310 nan 0.000 0.533 633 D N 0.653 121.070 120.400 0.029 0.000 2.469 633 D HA 0.349 4.994 4.640 0.008 0.000 0.251 633 D C 0.905 177.227 176.300 0.037 0.000 1.173 633 D CA -0.630 53.386 54.000 0.026 0.000 0.882 633 D CB 1.698 42.511 40.800 0.022 0.000 1.129 633 D HN -0.058 nan 8.370 nan 0.000 0.549 634 V N 3.656 123.590 119.914 0.032 0.000 2.490 634 V HA -0.172 3.953 4.120 0.008 0.000 0.250 634 V C 2.156 178.274 176.094 0.040 0.000 1.061 634 V CA 1.283 63.605 62.300 0.038 0.000 1.064 634 V CB -0.302 31.533 31.823 0.020 0.000 0.670 634 V HN 0.534 nan 8.190 nan 0.000 0.461 635 E N 0.575 120.793 120.200 0.029 0.000 2.160 635 E HA -0.212 4.143 4.350 0.008 0.000 0.195 635 E C 2.208 178.837 176.600 0.049 0.000 0.991 635 E CA 1.169 57.586 56.400 0.029 0.000 0.810 635 E CB -0.241 29.470 29.700 0.018 0.000 0.742 635 E HN 0.619 nan 8.360 nan 0.000 0.466 636 K N 0.301 120.733 120.400 0.054 0.000 2.148 636 K HA -0.041 4.283 4.320 0.008 0.000 0.204 636 K C 2.205 178.865 176.600 0.100 0.000 1.050 636 K CA 0.771 57.097 56.287 0.066 0.000 0.942 636 K CB 0.023 32.556 32.500 0.054 0.000 0.724 636 K HN -0.057 nan 8.250 nan 0.000 0.446 637 V N 1.933 121.918 119.914 0.118 0.000 2.343 637 V HA -0.265 3.860 4.120 0.008 0.000 0.247 637 V C 2.013 178.272 176.094 0.276 0.000 1.051 637 V CA 1.712 64.128 62.300 0.193 0.000 1.036 637 V CB -0.389 31.551 31.823 0.195 0.000 0.654 637 V HN 0.283 nan 8.190 nan 0.000 0.451 638 K N 0.409 120.909 120.400 0.167 0.000 2.057 638 K HA -0.130 4.195 4.320 0.008 0.000 0.207 638 K C 2.294 178.999 176.600 0.174 0.000 1.049 638 K CA 1.542 57.905 56.287 0.127 0.000 0.931 638 K CB -0.430 32.080 32.500 0.017 0.000 0.714 638 K HN 0.475 nan 8.250 nan 0.000 0.440 639 A N 1.260 124.159 122.820 0.131 0.000 1.969 639 A HA -0.039 4.286 4.320 0.008 0.000 0.218 639 A C 2.233 179.900 177.584 0.137 0.000 1.169 639 A CA 1.614 53.718 52.037 0.111 0.000 0.635 639 A CB -0.443 18.601 19.000 0.073 0.000 0.810 639 A HN 0.327 nan 8.150 nan 0.000 0.445 640 A N -1.963 120.958 122.820 0.170 0.000 2.167 640 A HA 0.063 4.388 4.320 0.008 0.000 0.214 640 A C 0.905 178.612 177.584 0.205 0.000 1.151 640 A CA -0.320 51.813 52.037 0.160 0.000 0.735 640 A CB -0.385 18.702 19.000 0.145 0.000 0.802 640 A HN 0.676 nan 8.150 nan 0.000 0.467 641 W N 1.647 122.990 121.300 0.071 0.000 2.193 641 W HA 0.251 4.915 4.660 0.008 0.000 0.338 641 W C -0.251 176.286 176.519 0.031 0.000 1.310 641 W CA 0.676 58.068 57.345 0.078 0.000 1.243 641 W CB 0.426 29.913 29.460 0.046 0.000 1.165 641 W HN 0.111 nan 8.180 nan 0.000 0.566 642 K N 4.243 124.610 120.400 -0.056 0.000 2.433 642 K HA 0.261 4.586 4.320 0.008 0.000 0.252 642 K C -1.825 174.803 176.600 0.046 0.000 1.015 642 K CA -1.588 54.666 56.287 -0.054 0.000 0.860 642 K CB 1.839 34.146 32.500 -0.322 0.000 1.359 642 K HN 0.026 nan 8.250 nan 0.000 0.452 643 P HA -0.127 nan 4.420 nan 0.000 0.222 643 P C 0.304 177.633 177.300 0.049 0.000 1.147 643 P CA 1.184 64.333 63.100 0.081 0.000 0.790 643 P CB 0.128 31.852 31.700 0.040 0.000 0.780 644 N N -2.121 116.572 118.700 -0.012 0.000 2.251 644 N HA 0.017 4.762 4.740 0.008 0.000 0.217 644 N C -0.427 175.071 175.510 -0.021 0.000 1.124 644 N CA 0.183 53.228 53.050 -0.007 0.000 0.843 644 N CB -0.960 37.520 38.487 -0.012 0.000 1.024 644 N HN -0.123 nan 8.380 nan 0.000 0.501 645 T N 1.561 116.051 114.554 -0.108 0.000 2.799 645 T HA 0.146 4.501 4.350 0.008 0.000 0.296 645 T C 0.912 175.480 174.700 -0.220 0.000 0.947 645 T CA -0.048 61.867 62.100 -0.308 0.000 1.141 645 T CB 1.265 69.488 68.868 -1.074 0.000 0.891 645 T HN 0.080 nan 8.240 nan 0.000 0.533 646 K N 2.140 122.425 120.400 -0.192 0.000 2.425 646 K HA 0.332 4.656 4.320 0.008 0.000 0.201 646 K C 0.170 176.708 176.600 -0.103 0.000 1.128 646 K CA 0.166 56.402 56.287 -0.085 0.000 1.000 646 K CB 0.786 33.262 32.500 -0.040 0.000 0.961 646 K HN 0.582 nan 8.250 nan 0.000 0.555 647 M N 0.857 120.340 119.600 -0.196 0.000 2.365 647 M HA 0.274 4.759 4.480 0.008 0.000 0.287 647 M C -1.806 174.377 176.300 -0.195 0.000 1.154 647 M CA -0.633 54.579 55.300 -0.145 0.000 0.941 647 M CB 2.267 34.800 32.600 -0.113 0.000 1.704 647 M HN -0.303 nan 8.290 nan 0.000 0.479 648 V N 4.206 124.076 119.914 -0.072 0.000 2.459 648 V HA 0.455 4.579 4.120 0.008 0.000 0.295 648 V C -1.450 174.670 176.094 0.043 0.000 1.029 648 V CA -0.532 61.752 62.300 -0.027 0.000 0.874 648 V CB 1.601 33.465 31.823 0.069 0.000 0.985 648 V HN 0.759 nan 8.190 nan 0.000 0.438 649 Y N 5.900 126.162 120.300 -0.064 0.000 2.341 649 Y HA 0.774 5.329 4.550 0.008 0.000 0.338 649 Y C -0.952 174.987 175.900 0.065 0.000 0.965 649 Y CA -0.807 57.301 58.100 0.014 0.000 1.108 649 Y CB 1.392 39.873 38.460 0.033 0.000 1.180 649 Y HN 0.536 nan 8.280 nan 0.000 0.458 650 L N 5.375 126.440 121.223 -0.263 0.000 2.388 650 L HA 0.576 4.921 4.340 0.008 0.000 0.264 650 L C -0.953 175.785 176.870 -0.220 0.000 0.998 650 L CA -0.947 53.829 54.840 -0.106 0.000 0.817 650 L CB 2.538 44.560 42.059 -0.063 0.000 1.338 650 L HN 0.559 nan 8.230 nan 0.000 0.414 651 E N 1.093 121.263 120.200 -0.049 0.000 2.187 651 E HA 0.570 4.925 4.350 0.008 0.000 0.268 651 E C -1.296 175.288 176.600 -0.026 0.000 0.896 651 E CA -0.367 55.998 56.400 -0.059 0.000 0.766 651 E CB 2.326 32.011 29.700 -0.026 0.000 1.142 651 E HN 0.394 nan 8.360 nan 0.000 0.408 652 S N 3.515 119.207 115.700 -0.013 0.000 2.649 652 S HA 0.434 4.909 4.470 0.008 0.000 0.274 652 S C -2.793 171.858 174.600 0.085 0.000 1.176 652 S CA -1.455 56.769 58.200 0.041 0.000 0.988 652 S CB 1.046 64.274 63.200 0.046 0.000 1.071 652 S HN 0.180 nan 8.310 nan 0.000 0.478 653 P HA 0.348 nan 4.420 nan 0.000 0.271 653 P C -0.866 176.437 177.300 0.004 0.000 1.218 653 P CA -0.286 62.895 63.100 0.135 0.000 0.780 653 P CB 0.516 32.338 31.700 0.203 0.000 0.901 654 A N 2.477 125.288 122.820 -0.014 0.000 2.351 654 A HA 0.248 4.573 4.320 0.008 0.000 0.257 654 A C 0.384 177.767 177.584 -0.335 0.000 1.087 654 A CA -0.187 51.771 52.037 -0.131 0.000 0.798 654 A CB -0.231 18.762 19.000 -0.012 0.000 1.033 654 A HN 0.563 nan 8.150 nan 0.000 0.488 655 N N 1.506 119.920 118.700 -0.478 0.000 2.414 655 N HA 0.383 5.128 4.740 0.008 0.000 0.256 655 N C -2.187 173.284 175.510 -0.065 0.000 1.029 655 N CA -2.054 50.722 53.050 -0.456 0.000 0.948 655 N CB 1.529 39.763 38.487 -0.423 0.000 1.102 655 N HN 0.300 nan 8.380 nan 0.000 0.496 656 P HA 0.130 nan 4.420 nan 0.000 0.289 656 P C 0.599 177.959 177.300 0.099 0.000 1.303 656 P CA 0.240 63.372 63.100 0.053 0.000 0.946 656 P CB 0.300 31.975 31.700 -0.041 0.000 1.454 657 T N -3.760 110.819 114.554 0.041 0.000 3.113 657 T HA -0.023 4.332 4.350 0.008 0.000 0.263 657 T C 1.062 175.887 174.700 0.208 0.000 1.143 657 T CA 0.535 62.704 62.100 0.115 0.000 1.090 657 T CB -1.628 67.298 68.868 0.096 0.000 0.922 657 T HN 0.064 nan 8.240 nan 0.000 0.521 658 C N 0.848 120.256 119.300 0.180 0.000 4.392 658 C HA -0.136 4.329 4.460 0.008 0.000 0.280 658 C C 0.706 175.899 174.990 0.338 0.000 1.381 658 C CA 0.308 59.439 59.018 0.188 0.000 1.871 658 C CB -2.661 25.073 27.740 -0.010 0.000 1.323 658 C HN 0.844 nan 8.230 nan 0.000 0.772 659 K N 0.679 121.260 120.400 0.301 0.000 2.489 659 K HA 0.298 4.622 4.320 0.008 0.000 0.278 659 K C -0.025 176.701 176.600 0.210 0.000 1.000 659 K CA 0.316 56.763 56.287 0.267 0.000 1.012 659 K CB 0.489 33.071 32.500 0.136 0.000 0.903 659 K HN 0.279 nan 8.250 nan 0.000 0.485 660 V N 3.867 123.906 119.914 0.208 0.000 2.435 660 V HA 0.228 4.353 4.120 0.008 0.000 0.290 660 V C -0.480 175.672 176.094 0.096 0.000 1.030 660 V CA -0.533 61.869 62.300 0.170 0.000 0.881 660 V CB 1.799 33.757 31.823 0.225 0.000 0.983 660 V HN 0.883 nan 8.190 nan 0.000 0.445 661 S N 2.342 118.087 115.700 0.076 0.000 2.578 661 S HA 0.333 4.808 4.470 0.008 0.000 0.301 661 S C -0.392 174.234 174.600 0.044 0.000 1.091 661 S CA -0.609 57.623 58.200 0.053 0.000 1.032 661 S CB 1.554 64.781 63.200 0.045 0.000 1.064 661 S HN 0.834 nan 8.310 nan 0.000 0.508 662 D N 1.522 121.943 120.400 0.034 0.000 2.508 662 D HA 0.183 4.827 4.640 0.008 0.000 0.224 662 D C 0.944 177.256 176.300 0.020 0.000 1.171 662 D CA -0.239 53.776 54.000 0.024 0.000 1.006 662 D CB -0.506 40.306 40.800 0.019 0.000 1.073 662 D HN 0.459 nan 8.370 nan 0.000 0.513 663 I N 2.043 122.623 120.570 0.016 0.000 2.194 663 I HA -0.283 3.892 4.170 0.008 0.000 0.246 663 I C 2.445 178.563 176.117 0.003 0.000 1.093 663 I CA 0.967 62.272 61.300 0.007 0.000 1.355 663 I CB -0.052 37.948 38.000 -0.000 0.000 1.046 663 I HN 0.317 nan 8.210 nan 0.000 0.413 664 K N 0.881 121.280 120.400 -0.001 0.000 2.026 664 K HA -0.146 4.179 4.320 0.008 0.000 0.208 664 K C 2.165 178.759 176.600 -0.010 0.000 1.048 664 K CA 1.589 57.870 56.287 -0.010 0.000 0.929 664 K CB -0.390 32.102 32.500 -0.013 0.000 0.713 664 K HN 0.397 nan 8.250 nan 0.000 0.439 665 G N 1.177 109.974 108.800 -0.004 0.000 2.418 665 G HA2 -0.222 3.743 3.960 0.008 0.000 0.217 665 G HA3 -0.222 3.743 3.960 0.008 0.000 0.217 665 G C 1.491 176.391 174.900 0.000 0.000 1.158 665 G CA 0.823 45.920 45.100 -0.005 0.000 0.771 665 G HN 0.240 nan 8.290 nan 0.000 0.545 666 I N 1.362 121.942 120.570 0.016 0.000 2.315 666 I HA -0.141 4.034 4.170 0.008 0.000 0.248 666 I C 3.265 179.405 176.117 0.039 0.000 1.117 666 I CA 0.848 62.170 61.300 0.038 0.000 1.404 666 I CB -0.164 37.871 38.000 0.058 0.000 1.071 666 I HN 0.238 nan 8.210 nan 0.000 0.419 667 A N 0.475 123.309 122.820 0.023 0.000 1.940 667 A HA -0.156 4.169 4.320 0.008 0.000 0.219 667 A C 2.435 180.036 177.584 0.029 0.000 1.176 667 A CA 1.698 53.750 52.037 0.024 0.000 0.631 667 A CB -0.926 18.073 19.000 -0.002 0.000 0.814 667 A HN 0.245 nan 8.150 nan 0.000 0.446 668 V N -0.397 119.519 119.914 0.002 0.000 2.287 668 V HA -0.254 3.871 4.120 0.008 0.000 0.248 668 V C 2.572 178.665 176.094 -0.002 0.000 1.053 668 V CA 2.089 64.392 62.300 0.004 0.000 1.027 668 V CB -0.850 30.960 31.823 -0.021 0.000 0.646 668 V HN 0.384 nan 8.190 nan 0.000 0.447 669 V N -0.984 118.895 119.914 -0.059 0.000 2.343 669 V HA -0.296 3.829 4.120 0.008 0.000 0.247 669 V C 2.537 178.491 176.094 -0.232 0.000 1.051 669 V CA 2.261 64.446 62.300 -0.192 0.000 1.036 669 V CB -0.761 30.929 31.823 -0.221 0.000 0.654 669 V HN 0.653 nan 8.190 nan 0.000 0.451 670 C N -0.627 118.660 119.300 -0.022 0.000 2.432 670 C HA -0.183 4.282 4.460 0.008 0.000 0.277 670 C C 2.743 177.783 174.990 0.083 0.000 1.249 670 C CA 1.422 60.514 59.018 0.125 0.000 1.725 670 C CB -1.214 26.637 27.740 0.186 0.000 2.028 670 C HN 0.768 nan 8.230 nan 0.000 0.477 671 H N 1.294 120.351 119.070 -0.021 0.000 2.290 671 H HA -0.143 4.418 4.556 0.008 0.000 0.298 671 H C 2.076 177.376 175.328 -0.046 0.000 1.087 671 H CA 2.217 58.249 56.048 -0.027 0.000 1.291 671 H CB -0.239 29.503 29.762 -0.032 0.000 1.369 671 H HN 0.552 nan 8.280 nan 0.000 0.492 672 E N -0.165 119.991 120.200 -0.073 0.000 2.110 672 E HA -0.144 4.211 4.350 0.008 0.000 0.193 672 E C 1.741 178.234 176.600 -0.179 0.000 0.988 672 E CA 1.067 57.377 56.400 -0.150 0.000 0.804 672 E CB 0.059 29.682 29.700 -0.128 0.000 0.745 672 E HN 0.505 nan 8.360 nan 0.000 0.458 673 R N -0.640 119.749 120.500 -0.185 0.000 2.432 673 R HA 0.162 4.507 4.340 0.008 0.000 0.260 673 R C 0.489 176.844 176.300 0.093 0.000 0.935 673 R CA 0.386 56.407 56.100 -0.132 0.000 1.080 673 R CB 1.133 31.131 30.300 -0.503 0.000 1.155 673 R HN 0.160 nan 8.270 nan 0.000 0.531 674 G N 1.226 110.052 108.800 0.042 0.000 2.256 674 G HA2 -0.255 3.710 3.960 0.008 0.000 0.272 674 G HA3 -0.255 3.710 3.960 0.008 0.000 0.272 674 G C -0.174 174.809 174.900 0.137 0.000 1.076 674 G CA 0.220 45.358 45.100 0.063 0.000 0.882 674 G HN 0.472 nan 8.290 nan 0.000 0.497 675 A N -0.357 122.583 122.820 0.200 0.000 2.374 675 A HA 0.898 5.223 4.320 0.008 0.000 0.317 675 A C 0.401 178.035 177.584 0.084 0.000 1.094 675 A CA -0.730 51.413 52.037 0.176 0.000 0.765 675 A CB 1.122 20.329 19.000 0.344 0.000 1.268 675 A HN 0.459 nan 8.150 nan 0.000 0.438 676 R N 0.188 120.681 120.500 -0.012 0.000 2.438 676 R HA 0.353 4.698 4.340 0.008 0.000 0.287 676 R C -1.024 175.260 176.300 -0.027 0.000 1.077 676 R CA -0.467 55.589 56.100 -0.073 0.000 1.034 676 R CB 0.844 31.009 30.300 -0.225 0.000 0.993 676 R HN 0.541 nan 8.270 nan 0.000 0.459 677 L N 3.967 125.178 121.223 -0.019 0.000 2.296 677 L HA 0.364 4.709 4.340 0.008 0.000 0.286 677 L C -1.112 175.728 176.870 -0.049 0.000 1.023 677 L CA -0.393 54.441 54.840 -0.010 0.000 0.812 677 L CB 1.832 43.898 42.059 0.012 0.000 1.223 677 L HN 0.264 nan 8.230 nan 0.000 0.421 678 V N 5.944 125.819 119.914 -0.065 0.000 2.448 678 V HA 0.576 4.701 4.120 0.008 0.000 0.295 678 V C -0.511 175.413 176.094 -0.284 0.000 1.025 678 V CA -0.658 61.577 62.300 -0.109 0.000 0.859 678 V CB 1.839 33.674 31.823 0.021 0.000 0.988 678 V HN 0.529 nan 8.190 nan 0.000 0.431 679 V N 3.357 123.119 119.914 -0.253 0.000 2.487 679 V HA 0.400 4.525 4.120 0.008 0.000 0.298 679 V C -0.471 175.438 176.094 -0.309 0.000 1.028 679 V CA -0.598 61.525 62.300 -0.295 0.000 0.860 679 V CB 2.011 33.738 31.823 -0.160 0.000 0.991 679 V HN 0.890 nan 8.190 nan 0.000 0.427 680 D N 4.219 124.397 120.400 -0.370 0.000 2.365 680 D HA 0.423 5.067 4.640 0.008 0.000 0.237 680 D C 0.525 176.719 176.300 -0.177 0.000 1.190 680 D CA -0.147 53.714 54.000 -0.233 0.000 0.867 680 D CB 1.810 42.544 40.800 -0.109 0.000 1.050 680 D HN 0.645 nan 8.370 nan 0.000 0.491 681 A N 3.246 125.893 122.820 -0.289 0.000 2.500 681 A HA 0.117 4.442 4.320 0.008 0.000 0.267 681 A C 1.830 179.464 177.584 0.083 0.000 1.290 681 A CA -0.204 51.749 52.037 -0.139 0.000 0.928 681 A CB -0.060 18.861 19.000 -0.132 0.000 1.066 681 A HN 0.561 nan 8.150 nan 0.000 0.516 682 T N 0.014 114.639 114.554 0.119 0.000 2.649 682 T HA -0.212 4.143 4.350 0.008 0.000 0.268 682 T C 1.307 176.319 174.700 0.521 0.000 1.036 682 T CA 1.925 64.249 62.100 0.373 0.000 1.157 682 T CB -0.435 68.600 68.868 0.278 0.000 0.861 682 T HN 0.466 nan 8.240 nan 0.000 0.445 683 F N 1.355 121.425 119.950 0.200 0.000 2.451 683 F HA 0.005 4.538 4.527 0.009 0.000 0.299 683 F C 2.431 178.345 175.800 0.189 0.000 1.101 683 F CA 0.657 58.800 58.000 0.240 0.000 1.436 683 F CB -0.556 38.540 39.000 0.161 0.000 1.074 683 F HN 0.171 nan 8.300 nan 0.000 0.553 684 T N -1.895 112.833 114.554 0.291 0.000 2.964 684 T HA 0.163 4.518 4.350 0.008 0.000 0.249 684 T C 0.353 175.075 174.700 0.036 0.000 1.000 684 T CA 0.703 62.891 62.100 0.147 0.000 0.992 684 T CB -0.077 68.910 68.868 0.198 0.000 1.087 684 T HN 0.240 nan 8.240 nan 0.000 0.489 685 S N 1.480 117.253 115.700 0.121 0.000 3.493 685 S HA -0.073 4.401 4.470 0.008 0.000 0.825 685 S C -2.673 171.935 174.600 0.014 0.000 1.181 685 S CA -0.109 58.101 58.200 0.017 0.000 1.045 685 S CB -1.226 61.858 63.200 -0.195 0.000 0.630 685 S HN 0.177 nan 8.310 nan 0.000 0.345 686 P HA 0.200 nan 4.420 nan 0.000 0.242 686 P C 1.439 178.671 177.300 -0.113 0.000 1.197 686 P CA 0.880 63.951 63.100 -0.048 0.000 0.765 686 P CB -0.573 31.059 31.700 -0.114 0.000 0.936 687 C N -1.682 117.460 119.300 -0.263 0.000 2.435 687 C HA 0.024 4.488 4.460 0.008 0.000 0.279 687 C C 2.299 177.129 174.990 -0.267 0.000 1.321 687 C CA 0.783 59.562 59.018 -0.399 0.000 1.752 687 C CB -1.833 25.438 27.740 -0.781 0.000 1.959 687 C HN 0.209 nan 8.230 nan 0.000 0.500 688 F N -1.725 118.193 119.950 -0.053 0.000 2.740 688 F HA 0.358 4.889 4.527 0.006 0.000 0.304 688 F C 0.299 176.060 175.800 -0.065 0.000 1.098 688 F CA -0.425 57.526 58.000 -0.082 0.000 1.258 688 F CB 0.469 39.396 39.000 -0.121 0.000 1.061 688 F HN -0.017 nan 8.300 nan 0.000 0.598 689 L N 1.359 122.670 121.223 0.147 0.000 2.404 689 L HA 0.432 4.777 4.340 0.008 0.000 0.272 689 L C -1.070 175.850 176.870 0.084 0.000 0.980 689 L CA -0.533 54.366 54.840 0.099 0.000 0.836 689 L CB 1.458 43.581 42.059 0.108 0.000 1.238 689 L HN -0.094 nan 8.230 nan 0.000 0.408 690 K N 6.484 126.916 120.400 0.052 0.000 2.540 690 K HA 0.401 4.725 4.320 0.008 0.000 0.218 690 K C -2.093 174.520 176.600 0.023 0.000 1.017 690 K CA -1.449 54.863 56.287 0.042 0.000 1.029 690 K CB 1.408 33.923 32.500 0.025 0.000 1.348 690 K HN 0.346 nan 8.250 nan 0.000 0.508 691 P HA -0.149 nan 4.420 nan 0.000 0.218 691 P C 0.838 178.133 177.300 -0.009 0.000 1.148 691 P CA 1.003 64.100 63.100 -0.005 0.000 0.822 691 P CB 0.258 31.941 31.700 -0.028 0.000 0.784 692 L N -0.534 120.688 121.223 -0.002 0.000 2.201 692 L HA -0.132 4.213 4.340 0.008 0.000 0.212 692 L C 2.057 178.920 176.870 -0.012 0.000 1.105 692 L CA 1.371 56.207 54.840 -0.006 0.000 0.775 692 L CB -0.906 41.154 42.059 0.001 0.000 0.913 692 L HN 0.076 nan 8.230 nan 0.000 0.440 693 E N 0.257 120.453 120.200 -0.008 0.000 2.358 693 E HA -0.087 4.268 4.350 0.008 0.000 0.195 693 E C 1.978 178.566 176.600 -0.019 0.000 1.010 693 E CA 0.598 56.990 56.400 -0.013 0.000 0.856 693 E CB 0.099 29.794 29.700 -0.008 0.000 0.795 693 E HN 0.530 nan 8.360 nan 0.000 0.504 694 L N -0.775 120.437 121.223 -0.017 0.000 2.567 694 L HA 0.204 4.549 4.340 0.008 0.000 0.225 694 L C 1.391 178.243 176.870 -0.030 0.000 1.119 694 L CA 0.398 55.225 54.840 -0.021 0.000 0.871 694 L CB 0.414 42.465 42.059 -0.013 0.000 1.036 694 L HN 0.252 nan 8.230 nan 0.000 0.459 695 G N -0.330 108.450 108.800 -0.033 0.000 2.184 695 G HA2 -0.186 3.778 3.960 0.008 0.000 0.206 695 G HA3 -0.186 3.778 3.960 0.008 0.000 0.206 695 G C 0.388 175.273 174.900 -0.025 0.000 0.995 695 G CA -0.185 44.890 45.100 -0.043 0.000 0.651 695 G HN 0.413 nan 8.290 nan 0.000 0.511 696 A N 0.141 122.949 122.820 -0.021 0.000 2.406 696 A HA 0.555 4.880 4.320 0.008 0.000 0.243 696 A C 1.136 178.707 177.584 -0.023 0.000 1.082 696 A CA 0.888 52.912 52.037 -0.022 0.000 0.786 696 A CB 0.330 19.309 19.000 -0.033 0.000 1.029 696 A HN 0.185 nan 8.150 nan 0.000 0.495 697 D N -0.218 120.162 120.400 -0.033 0.000 2.277 697 D HA 0.183 4.828 4.640 0.008 0.000 0.209 697 D C -0.012 176.266 176.300 -0.037 0.000 0.970 697 D CA 1.208 55.181 54.000 -0.045 0.000 0.874 697 D CB 0.297 41.045 40.800 -0.086 0.000 0.982 697 D HN 0.480 nan 8.370 nan 0.000 0.504 698 I N 0.411 120.961 120.570 -0.033 0.000 2.656 698 I HA 0.421 4.596 4.170 0.008 0.000 0.292 698 I C -1.126 174.981 176.117 -0.017 0.000 1.144 698 I CA -0.863 60.437 61.300 -0.000 0.000 1.038 698 I CB 2.554 40.569 38.000 0.026 0.000 1.244 698 I HN -0.235 nan 8.210 nan 0.000 0.420 699 A N 6.773 129.596 122.820 0.005 0.000 2.343 699 A HA 0.932 5.257 4.320 0.008 0.000 0.308 699 A C -1.134 176.438 177.584 -0.021 0.000 1.092 699 A CA -0.433 51.583 52.037 -0.036 0.000 0.751 699 A CB 1.210 20.210 19.000 0.000 0.000 1.203 699 A HN 0.610 nan 8.150 nan 0.000 0.452 700 L N -0.207 120.929 121.223 -0.146 0.000 2.376 700 L HA 0.826 5.171 4.340 0.008 0.000 0.258 700 L C -0.695 175.992 176.870 -0.305 0.000 1.013 700 L CA -0.533 54.273 54.840 -0.057 0.000 0.822 700 L CB 1.730 43.819 42.059 0.049 0.000 1.388 700 L HN 0.653 nan 8.230 nan 0.000 0.413 701 H N -0.397 118.749 119.070 0.125 0.000 2.930 701 H HA 0.335 4.896 4.556 0.009 0.000 0.371 701 H C -1.058 174.350 175.328 0.132 0.000 1.169 701 H CA -0.805 55.321 56.048 0.129 0.000 1.157 701 H CB 2.372 32.218 29.762 0.140 0.000 1.789 701 H HN 0.794 nan 8.280 nan 0.000 0.547 702 S N 1.804 117.630 115.700 0.211 0.000 2.437 702 S HA 0.046 4.521 4.470 0.008 0.000 0.304 702 S C 1.323 176.030 174.600 0.178 0.000 1.167 702 S CA -0.517 57.771 58.200 0.146 0.000 1.106 702 S CB -0.318 62.909 63.200 0.044 0.000 1.099 702 S HN 0.424 nan 8.310 nan 0.000 0.524 703 V N 5.428 125.455 119.914 0.189 0.000 2.720 703 V HA -0.120 4.005 4.120 0.008 0.000 0.256 703 V C 2.331 178.469 176.094 0.073 0.000 1.082 703 V CA 1.981 64.379 62.300 0.164 0.000 1.101 703 V CB -0.850 31.090 31.823 0.196 0.000 0.693 703 V HN 0.898 nan 8.190 nan 0.000 0.479 704 S N -0.415 115.311 115.700 0.044 0.000 2.440 704 S HA -0.173 4.302 4.470 0.008 0.000 0.240 704 S C 1.530 176.109 174.600 -0.034 0.000 1.014 704 S CA 1.162 59.361 58.200 -0.001 0.000 0.980 704 S CB -0.144 63.047 63.200 -0.014 0.000 0.775 704 S HN 0.546 nan 8.310 nan 0.000 0.499 705 K N 0.774 121.155 120.400 -0.033 0.000 3.844 705 K HA 0.278 4.603 4.320 0.008 0.000 0.187 705 K C 1.503 178.009 176.600 -0.157 0.000 1.145 705 K CA 0.160 56.353 56.287 -0.156 0.000 1.712 705 K CB -1.204 31.201 32.500 -0.159 0.000 2.385 705 K HN 0.165 nan 8.250 nan 0.000 0.570 706 Y N 1.324 121.605 120.300 -0.031 0.000 2.207 706 Y HA -0.082 4.472 4.550 0.007 0.000 0.287 706 Y C 2.409 178.307 175.900 -0.002 0.000 1.156 706 Y CA 1.055 59.124 58.100 -0.051 0.000 1.182 706 Y CB -0.712 37.696 38.460 -0.086 0.000 0.979 706 Y HN 0.184 nan 8.280 nan 0.000 0.521 707 I N -0.157 120.506 120.570 0.155 0.000 2.142 707 I HA -0.353 3.822 4.170 0.008 0.000 0.240 707 I C 2.335 178.530 176.117 0.129 0.000 1.078 707 I CA 1.986 63.354 61.300 0.114 0.000 1.343 707 I CB -0.375 37.689 38.000 0.107 0.000 1.046 707 I HN 0.231 nan 8.210 nan 0.000 0.405 708 N N 0.537 119.297 118.700 0.100 0.000 2.135 708 N HA -0.112 4.633 4.740 0.008 0.000 0.186 708 N C 1.490 177.118 175.510 0.196 0.000 1.027 708 N CA 1.853 54.955 53.050 0.087 0.000 0.849 708 N CB -0.120 38.379 38.487 0.020 0.000 1.002 708 N HN 0.383 nan 8.380 nan 0.000 0.425 709 G N -1.384 107.483 108.800 0.112 0.000 2.189 709 G HA2 -0.321 3.644 3.960 0.008 0.000 0.267 709 G HA3 -0.321 3.644 3.960 0.008 0.000 0.267 709 G C 0.441 175.293 174.900 -0.081 0.000 0.975 709 G CA 1.148 46.278 45.100 0.050 0.000 0.644 709 G HN 0.622 nan 8.290 nan 0.000 0.537 710 H N -0.490 118.578 119.070 -0.002 0.000 2.672 710 H HA 0.447 5.007 4.556 0.006 0.000 0.277 710 H C 1.922 177.243 175.328 -0.013 0.000 1.074 710 H CA 0.540 56.586 56.048 -0.003 0.000 1.173 710 H CB 0.488 30.247 29.762 -0.006 0.000 1.558 710 H HN 1.143 nan 8.280 nan 0.000 0.539 711 G N 1.887 110.712 108.800 0.041 0.000 2.225 711 G HA2 -0.320 3.645 3.960 0.008 0.000 0.267 711 G HA3 -0.320 3.645 3.960 0.008 0.000 0.267 711 G C 0.255 175.169 174.900 0.024 0.000 1.024 711 G CA 0.892 45.997 45.100 0.008 0.000 0.784 711 G HN 0.613 nan 8.290 nan 0.000 0.507 712 D N -1.709 118.714 120.400 0.038 0.000 2.540 712 D HA 0.389 5.034 4.640 0.008 0.000 0.229 712 D C 0.301 176.609 176.300 0.012 0.000 1.250 712 D CA -0.046 53.971 54.000 0.028 0.000 0.817 712 D CB 0.542 41.367 40.800 0.041 0.000 1.060 712 D HN 0.455 nan 8.370 nan 0.000 0.508 713 V N 0.670 120.585 119.914 0.002 0.000 2.932 713 V HA 0.415 4.540 4.120 0.008 0.000 0.307 713 V C -0.659 175.428 176.094 -0.011 0.000 1.147 713 V CA -0.838 61.455 62.300 -0.013 0.000 0.951 713 V CB 2.671 34.468 31.823 -0.043 0.000 1.031 713 V HN 0.048 nan 8.190 nan 0.000 0.426 714 I N 2.871 123.438 120.570 -0.005 0.000 2.377 714 I HA 0.846 5.021 4.170 0.008 0.000 0.293 714 I C 0.541 176.668 176.117 0.016 0.000 0.987 714 I CA -0.032 61.272 61.300 0.007 0.000 1.185 714 I CB 1.869 39.878 38.000 0.015 0.000 1.341 714 I HN 0.822 nan 8.210 nan 0.000 0.455 715 G N 3.338 112.159 108.800 0.036 0.000 2.576 715 G HA2 0.660 4.624 3.960 0.008 0.000 0.290 715 G HA3 0.660 4.624 3.960 0.008 0.000 0.290 715 G C -1.505 173.480 174.900 0.142 0.000 1.442 715 G CA -0.581 44.562 45.100 0.072 0.000 0.792 715 G HN 0.791 nan 8.290 nan 0.000 0.491 716 G N -1.765 107.182 108.800 0.245 0.000 2.574 716 G HA2 0.804 4.769 3.960 0.008 0.000 0.299 716 G HA3 0.804 4.769 3.960 0.008 0.000 0.299 716 G C -1.697 173.488 174.900 0.475 0.000 1.298 716 G CA -0.652 44.641 45.100 0.322 0.000 0.952 716 G HN 1.512 nan 8.290 nan 0.000 0.477 717 V N -0.178 120.009 119.914 0.455 0.000 2.932 717 V HA 0.823 4.948 4.120 0.008 0.000 0.307 717 V C -0.872 175.465 176.094 0.404 0.000 1.147 717 V CA -0.555 62.024 62.300 0.465 0.000 0.951 717 V CB 2.274 34.309 31.823 0.354 0.000 1.031 717 V HN 1.024 nan 8.190 nan 0.000 0.426 718 S N 3.649 119.605 115.700 0.427 0.000 2.538 718 S HA 0.842 5.317 4.470 0.008 0.000 0.288 718 S C -0.872 173.862 174.600 0.225 0.000 1.108 718 S CA -0.356 58.028 58.200 0.308 0.000 0.971 718 S CB 1.843 65.250 63.200 0.345 0.000 1.041 718 S HN 0.902 nan 8.310 nan 0.000 0.483 719 S N 2.357 118.151 115.700 0.157 0.000 2.521 719 S HA 0.836 5.311 4.470 0.008 0.000 0.295 719 S C -0.704 173.950 174.600 0.090 0.000 1.098 719 S CA -0.659 57.604 58.200 0.104 0.000 0.999 719 S CB 1.648 64.892 63.200 0.074 0.000 1.034 719 S HN 1.004 nan 8.310 nan 0.000 0.483 720 A N 1.765 124.635 122.820 0.082 0.000 2.355 720 A HA 0.612 4.936 4.320 0.008 0.000 0.324 720 A C 0.909 178.517 177.584 0.041 0.000 1.117 720 A CA -0.761 51.317 52.037 0.069 0.000 0.785 720 A CB 1.026 20.090 19.000 0.107 0.000 1.254 720 A HN 0.873 nan 8.150 nan 0.000 0.453 721 K N 0.374 120.787 120.400 0.022 0.000 2.097 721 K HA -0.086 4.238 4.320 0.008 0.000 0.206 721 K C 0.782 177.393 176.600 0.018 0.000 1.049 721 K CA 1.881 58.175 56.287 0.013 0.000 0.933 721 K CB -0.109 32.392 32.500 0.002 0.000 0.717 721 K HN 0.864 nan 8.250 nan 0.000 0.442 722 T N -3.835 110.736 114.554 0.028 0.000 2.918 722 T HA 0.547 4.902 4.350 0.008 0.000 0.286 722 T C 0.909 175.638 174.700 0.048 0.000 1.026 722 T CA -0.468 61.652 62.100 0.033 0.000 1.031 722 T CB 1.887 70.774 68.868 0.031 0.000 1.046 722 T HN 0.069 nan 8.240 nan 0.000 0.479 723 A N 1.691 124.535 122.820 0.039 0.000 1.933 723 A HA -0.091 4.234 4.320 0.008 0.000 0.218 723 A C 2.240 179.862 177.584 0.063 0.000 1.175 723 A CA 1.478 53.541 52.037 0.043 0.000 0.628 723 A CB -0.707 18.310 19.000 0.028 0.000 0.814 723 A HN 0.943 nan 8.150 nan 0.000 0.444 724 E N 0.597 120.836 120.200 0.065 0.000 2.106 724 E HA -0.198 4.157 4.350 0.008 0.000 0.192 724 E C 1.002 177.687 176.600 0.141 0.000 0.984 724 E CA 1.373 57.822 56.400 0.083 0.000 0.806 724 E CB -0.778 28.962 29.700 0.066 0.000 0.750 724 E HN 0.532 nan 8.360 nan 0.000 0.458 725 D N 0.831 121.329 120.400 0.163 0.000 2.144 725 D HA -0.075 4.570 4.640 0.008 0.000 0.200 725 D C 1.956 178.432 176.300 0.294 0.000 0.978 725 D CA 0.498 54.673 54.000 0.290 0.000 0.833 725 D CB -0.246 40.659 40.800 0.174 0.000 0.961 725 D HN 0.147 nan 8.370 nan 0.000 0.470 726 I N 0.643 121.323 120.570 0.184 0.000 2.394 726 I HA -0.119 4.056 4.170 0.008 0.000 0.251 726 I C 1.989 178.195 176.117 0.149 0.000 1.136 726 I CA 0.702 62.101 61.300 0.165 0.000 1.425 726 I CB -0.280 37.785 38.000 0.109 0.000 1.079 726 I HN -0.081 nan 8.210 nan 0.000 0.425 727 A N -0.669 122.228 122.820 0.129 0.000 1.877 727 A HA -0.219 4.106 4.320 0.008 0.000 0.216 727 A C 2.345 180.025 177.584 0.160 0.000 1.186 727 A CA 2.487 54.599 52.037 0.125 0.000 0.620 727 A CB -1.402 17.654 19.000 0.093 0.000 0.822 727 A HN 0.443 nan 8.150 nan 0.000 0.443 728 T N 0.457 115.092 114.554 0.134 0.000 2.684 728 T HA -0.145 4.210 4.350 0.008 0.000 0.267 728 T C 1.799 176.546 174.700 0.078 0.000 1.036 728 T CA 1.636 63.775 62.100 0.066 0.000 1.148 728 T CB -0.475 68.376 68.868 -0.029 0.000 0.863 728 T HN 0.423 nan 8.240 nan 0.000 0.436 729 I N 0.728 121.360 120.570 0.104 0.000 2.163 729 I HA -0.222 3.953 4.170 0.008 0.000 0.243 729 I C 2.510 178.789 176.117 0.270 0.000 1.085 729 I CA 1.497 62.901 61.300 0.172 0.000 1.347 729 I CB -0.278 37.886 38.000 0.273 0.000 1.044 729 I HN 0.211 nan 8.210 nan 0.000 0.408 730 K N -0.204 120.323 120.400 0.212 0.000 2.217 730 K HA -0.137 4.188 4.320 0.008 0.000 0.202 730 K C 2.060 178.757 176.600 0.162 0.000 1.051 730 K CA 1.161 57.540 56.287 0.153 0.000 0.952 730 K CB -0.176 32.374 32.500 0.085 0.000 0.736 730 K HN 0.162 nan 8.250 nan 0.000 0.453 731 F N 0.478 120.475 119.950 0.078 0.000 2.146 731 F HA -0.243 4.289 4.527 0.008 0.000 0.298 731 F C 2.258 178.104 175.800 0.076 0.000 1.096 731 F CA 1.292 59.327 58.000 0.059 0.000 1.275 731 F CB -0.213 38.810 39.000 0.039 0.000 1.008 731 F HN 0.006 nan 8.300 nan 0.000 0.480 732 Y N 0.917 121.334 120.300 0.195 0.000 2.181 732 Y HA -0.237 4.318 4.550 0.008 0.000 0.288 732 Y C 2.763 178.699 175.900 0.060 0.000 1.146 732 Y CA 2.069 60.227 58.100 0.095 0.000 1.164 732 Y CB -0.530 37.952 38.460 0.037 0.000 0.982 732 Y HN -0.013 nan 8.280 nan 0.000 0.515 733 R N 0.859 121.538 120.500 0.297 0.000 2.105 733 R HA -0.231 4.114 4.340 0.008 0.000 0.239 733 R C 2.425 178.731 176.300 0.010 0.000 1.135 733 R CA 1.918 58.157 56.100 0.231 0.000 0.967 733 R CB -0.324 30.124 30.300 0.246 0.000 0.861 733 R HN 0.372 nan 8.270 nan 0.000 0.442 734 K N -0.073 120.280 120.400 -0.079 0.000 2.113 734 K HA -0.180 4.144 4.320 0.008 0.000 0.208 734 K C 0.813 177.306 176.600 -0.179 0.000 1.047 734 K CA 2.180 58.374 56.287 -0.154 0.000 0.928 734 K CB 0.075 32.388 32.500 -0.311 0.000 0.716 734 K HN 0.196 nan 8.250 nan 0.000 0.446 735 D N -0.663 119.585 120.400 -0.254 0.000 2.324 735 D HA 0.063 4.708 4.640 0.008 0.000 0.212 735 D C 1.631 177.775 176.300 -0.259 0.000 0.984 735 D CA 0.963 54.811 54.000 -0.254 0.000 0.885 735 D CB 0.116 40.745 40.800 -0.285 0.000 0.996 735 D HN 0.311 nan 8.370 nan 0.000 0.505 736 A N 0.204 122.810 122.820 -0.356 0.000 1.930 736 A HA 0.345 4.670 4.320 0.008 0.000 0.215 736 A C 1.848 179.375 177.584 -0.096 0.000 1.176 736 A CA 1.631 53.485 52.037 -0.305 0.000 0.632 736 A CB -0.425 18.304 19.000 -0.452 0.000 0.819 736 A HN 0.278 nan 8.150 nan 0.000 0.445 737 G N -0.966 107.817 108.800 -0.029 0.000 2.132 737 G HA2 -0.188 3.777 3.960 0.008 0.000 0.228 737 G HA3 -0.188 3.777 3.960 0.008 0.000 0.228 737 G C 0.358 175.302 174.900 0.072 0.000 1.000 737 G CA 0.619 45.730 45.100 0.019 0.000 0.693 737 G HN 1.164 nan 8.290 nan 0.000 0.515 738 S N 0.475 116.268 115.700 0.154 0.000 2.494 738 S HA 0.646 5.121 4.470 0.008 0.000 0.312 738 S C 0.597 175.338 174.600 0.235 0.000 1.121 738 S CA -0.516 57.814 58.200 0.218 0.000 1.068 738 S CB -0.217 63.160 63.200 0.294 0.000 1.141 738 S HN 0.459 nan 8.310 nan 0.000 0.527 739 L N 4.593 125.883 121.223 0.111 0.000 2.331 739 L HA 0.564 4.909 4.340 0.008 0.000 0.275 739 L C 0.287 177.181 176.870 0.040 0.000 1.022 739 L CA -0.745 54.117 54.840 0.038 0.000 0.812 739 L CB 1.765 43.828 42.059 0.007 0.000 1.257 739 L HN 0.526 nan 8.230 nan 0.000 0.435 740 M N 2.566 122.170 119.600 0.007 0.000 2.162 740 M HA 0.425 4.909 4.480 0.008 0.000 0.356 740 M C 0.182 176.479 176.300 -0.005 0.000 1.303 740 M CA -0.197 55.106 55.300 0.005 0.000 1.116 740 M CB 1.073 33.667 32.600 -0.010 0.000 1.632 740 M HN 0.758 nan 8.290 nan 0.000 0.469 741 A N 6.995 129.813 122.820 -0.003 0.000 2.425 741 A HA 0.331 4.656 4.320 0.008 0.000 0.242 741 A C -2.014 175.577 177.584 0.011 0.000 1.077 741 A CA -1.235 50.800 52.037 -0.002 0.000 0.781 741 A CB -0.451 18.547 19.000 -0.003 0.000 1.020 741 A HN 0.763 nan 8.150 nan 0.000 0.494 742 P HA -0.204 nan 4.420 nan 0.000 0.216 742 P C 1.611 178.961 177.300 0.083 0.000 1.153 742 P CA 1.776 64.917 63.100 0.069 0.000 0.858 742 P CB -0.040 31.701 31.700 0.068 0.000 0.789 743 M N -0.348 119.278 119.600 0.043 0.000 2.132 743 M HA -0.120 4.364 4.480 0.008 0.000 0.263 743 M C 1.146 177.509 176.300 0.106 0.000 1.065 743 M CA 1.886 57.221 55.300 0.059 0.000 1.122 743 M CB -1.215 31.386 32.600 0.001 0.000 1.365 743 M HN -0.257 nan 8.290 nan 0.000 0.411 744 D N 0.232 120.651 120.400 0.032 0.000 2.144 744 D HA -0.024 4.621 4.640 0.008 0.000 0.200 744 D C 2.006 178.245 176.300 -0.102 0.000 0.978 744 D CA 1.633 55.618 54.000 -0.025 0.000 0.833 744 D CB -0.397 40.375 40.800 -0.047 0.000 0.961 744 D HN 0.502 nan 8.370 nan 0.000 0.470 745 A N 0.400 123.173 122.820 -0.078 0.000 1.902 745 A HA -0.155 4.170 4.320 0.008 0.000 0.217 745 A C 2.097 179.648 177.584 -0.055 0.000 1.181 745 A CA 0.980 52.926 52.037 -0.151 0.000 0.623 745 A CB -1.018 17.976 19.000 -0.011 0.000 0.818 745 A HN 0.289 nan 8.150 nan 0.000 0.443 746 F N 0.749 120.668 119.950 -0.052 0.000 2.095 746 F HA -0.183 4.349 4.527 0.009 0.000 0.298 746 F C 1.805 177.568 175.800 -0.061 0.000 1.104 746 F CA 1.983 59.975 58.000 -0.013 0.000 1.232 746 F CB -0.261 38.746 39.000 0.011 0.000 0.987 746 F HN 0.142 nan 8.300 nan 0.000 0.475 747 L N -0.760 120.424 121.223 -0.065 0.000 2.141 747 L HA -0.227 4.118 4.340 0.008 0.000 0.209 747 L C 2.554 179.269 176.870 -0.259 0.000 1.094 747 L CA 0.943 55.665 54.840 -0.197 0.000 0.763 747 L CB -0.949 41.089 42.059 -0.034 0.000 0.908 747 L HN 0.312 nan 8.230 nan 0.000 0.437 748 C N -0.372 118.747 119.300 -0.303 0.000 2.466 748 C HA -0.026 4.439 4.460 0.008 0.000 0.278 748 C C 3.139 178.014 174.990 -0.192 0.000 1.288 748 C CA 0.597 59.385 59.018 -0.384 0.000 1.722 748 C CB -0.879 26.290 27.740 -0.952 0.000 2.017 748 C HN 0.599 nan 8.230 nan 0.000 0.488 749 A N 0.518 123.257 122.820 -0.136 0.000 1.902 749 A HA -0.201 4.124 4.320 0.008 0.000 0.217 749 A C 2.311 179.830 177.584 -0.107 0.000 1.181 749 A CA 1.627 53.692 52.037 0.048 0.000 0.623 749 A CB -0.632 18.385 19.000 0.028 0.000 0.818 749 A HN 0.631 nan 8.150 nan 0.000 0.443 750 R N -0.570 119.756 120.500 -0.289 0.000 2.073 750 R HA -0.123 4.222 4.340 0.008 0.000 0.234 750 R C 2.311 178.478 176.300 -0.221 0.000 1.134 750 R CA 1.636 57.536 56.100 -0.333 0.000 0.952 750 R CB -0.760 29.201 30.300 -0.564 0.000 0.850 750 R HN 0.464 nan 8.270 nan 0.000 0.433 751 G N 0.836 109.510 108.800 -0.210 0.000 2.442 751 G HA2 -0.306 3.659 3.960 0.008 0.000 0.219 751 G HA3 -0.306 3.659 3.960 0.008 0.000 0.219 751 G C 1.428 176.355 174.900 0.046 0.000 1.141 751 G CA 0.780 45.832 45.100 -0.079 0.000 0.763 751 G HN 0.342 nan 8.290 nan 0.000 0.554 752 M N 0.071 119.692 119.600 0.035 0.000 2.476 752 M HA 0.068 4.553 4.480 0.008 0.000 0.262 752 M C 2.029 178.338 176.300 0.016 0.000 1.079 752 M CA 0.825 56.161 55.300 0.060 0.000 1.104 752 M CB 0.055 32.725 32.600 0.117 0.000 1.409 752 M HN -0.009 nan 8.290 nan 0.000 0.467 753 K N -0.191 120.201 120.400 -0.013 0.000 2.209 753 K HA -0.083 4.242 4.320 0.008 0.000 0.204 753 K C 1.630 178.229 176.600 -0.002 0.000 1.048 753 K CA 1.827 58.096 56.287 -0.029 0.000 0.940 753 K CB -0.784 31.680 32.500 -0.060 0.000 0.729 753 K HN 0.512 nan 8.250 nan 0.000 0.451 754 T N -1.644 112.929 114.554 0.031 0.000 3.134 754 T HA 0.122 4.477 4.350 0.008 0.000 0.260 754 T C 1.548 176.278 174.700 0.049 0.000 1.027 754 T CA -0.310 61.819 62.100 0.048 0.000 0.913 754 T CB 0.029 68.948 68.868 0.084 0.000 1.046 754 T HN -0.077 nan 8.240 nan 0.000 0.553 755 L N 2.311 123.555 121.223 0.035 0.000 2.012 755 L HA 0.120 4.465 4.340 0.008 0.000 0.210 755 L C -0.950 175.901 176.870 -0.032 0.000 1.073 755 L CA 1.997 56.848 54.840 0.018 0.000 0.748 755 L CB -1.059 40.994 42.059 -0.009 0.000 0.891 755 L HN 0.128 nan 8.230 nan 0.000 0.431 756 P HA -0.137 nan 4.420 nan 0.000 0.216 756 P C 1.919 179.206 177.300 -0.023 0.000 1.153 756 P CA 1.171 64.226 63.100 -0.075 0.000 0.848 756 P CB -0.057 31.613 31.700 -0.049 0.000 0.787 757 I N -0.330 120.244 120.570 0.006 0.000 2.252 757 I HA -0.169 4.006 4.170 0.008 0.000 0.245 757 I C 2.183 178.316 176.117 0.027 0.000 1.102 757 I CA 1.406 62.719 61.300 0.023 0.000 1.385 757 I CB -0.588 37.425 38.000 0.021 0.000 1.064 757 I HN -0.231 nan 8.210 nan 0.000 0.414 758 R N -0.617 119.902 120.500 0.032 0.000 2.083 758 R HA -0.185 4.160 4.340 0.008 0.000 0.237 758 R C 2.148 178.533 176.300 0.142 0.000 1.137 758 R CA 1.754 57.879 56.100 0.042 0.000 0.951 758 R CB -0.470 29.892 30.300 0.104 0.000 0.851 758 R HN 0.313 nan 8.270 nan 0.000 0.434 759 M N 0.572 120.246 119.600 0.124 0.000 2.159 759 M HA -0.171 4.314 4.480 0.008 0.000 0.263 759 M C 2.236 178.707 176.300 0.284 0.000 1.063 759 M CA 1.520 56.890 55.300 0.117 0.000 1.110 759 M CB -0.917 31.479 32.600 -0.340 0.000 1.374 759 M HN 0.227 nan 8.290 nan 0.000 0.411 760 Q N 0.463 120.390 119.800 0.212 0.000 2.050 760 Q HA -0.156 4.189 4.340 0.008 0.000 0.202 760 Q C 2.003 178.110 176.000 0.177 0.000 0.980 760 Q CA 1.569 57.519 55.803 0.245 0.000 0.840 760 Q CB -0.029 28.797 28.738 0.146 0.000 0.898 760 Q HN 0.505 nan 8.270 nan 0.000 0.424 761 I N 0.006 120.640 120.570 0.105 0.000 2.202 761 I HA -0.284 3.891 4.170 0.008 0.000 0.242 761 I C 2.364 178.533 176.117 0.087 0.000 1.091 761 I CA 0.968 62.296 61.300 0.045 0.000 1.368 761 I CB -0.578 37.394 38.000 -0.047 0.000 1.058 761 I HN 0.335 nan 8.210 nan 0.000 0.410 762 H N 0.350 119.501 119.070 0.135 0.000 2.289 762 H HA -0.274 4.289 4.556 0.011 0.000 0.294 762 H C 2.238 177.675 175.328 0.182 0.000 1.095 762 H CA 2.255 58.406 56.048 0.171 0.000 1.256 762 H CB -0.453 29.426 29.762 0.195 0.000 1.359 762 H HN 0.369 nan 8.280 nan 0.000 0.487 763 M N 0.516 120.316 119.600 0.334 0.000 2.065 763 M HA -0.164 4.321 4.480 0.008 0.000 0.259 763 M C 2.085 178.491 176.300 0.177 0.000 1.069 763 M CA 1.769 57.218 55.300 0.248 0.000 1.110 763 M CB 0.129 32.817 32.600 0.147 0.000 1.328 763 M HN 0.027 nan 8.290 nan 0.000 0.405 764 E N 0.676 120.957 120.200 0.135 0.000 2.072 764 E HA -0.143 4.212 4.350 0.008 0.000 0.191 764 E C 1.673 178.317 176.600 0.073 0.000 0.985 764 E CA 1.462 57.908 56.400 0.078 0.000 0.801 764 E CB -0.752 28.984 29.700 0.059 0.000 0.750 764 E HN 0.703 nan 8.360 nan 0.000 0.452 765 N N -0.011 118.749 118.700 0.100 0.000 2.069 765 N HA -0.143 4.601 4.740 0.008 0.000 0.191 765 N C 1.960 177.556 175.510 0.145 0.000 1.031 765 N CA 1.022 54.133 53.050 0.102 0.000 0.852 765 N CB -0.220 38.331 38.487 0.106 0.000 1.018 765 N HN 0.151 nan 8.380 nan 0.000 0.423 766 G N 1.235 110.169 108.800 0.224 0.000 2.422 766 G HA2 -0.176 3.789 3.960 0.008 0.000 0.218 766 G HA3 -0.176 3.789 3.960 0.008 0.000 0.218 766 G C 1.551 176.490 174.900 0.066 0.000 1.146 766 G CA 0.359 45.653 45.100 0.323 0.000 0.769 766 G HN 0.133 nan 8.290 nan 0.000 0.547 767 L N -0.300 120.883 121.223 -0.066 0.000 2.056 767 L HA -0.006 4.339 4.340 0.008 0.000 0.207 767 L C 2.959 179.695 176.870 -0.224 0.000 1.078 767 L CA 1.251 55.879 54.840 -0.354 0.000 0.749 767 L CB -0.217 41.698 42.059 -0.241 0.000 0.901 767 L HN 0.135 nan 8.230 nan 0.000 0.433 768 K N -0.622 119.733 120.400 -0.076 0.000 2.026 768 K HA -0.156 4.169 4.320 0.008 0.000 0.208 768 K C 1.986 178.601 176.600 0.024 0.000 1.048 768 K CA 1.382 57.653 56.287 -0.027 0.000 0.929 768 K CB -0.279 32.218 32.500 -0.004 0.000 0.713 768 K HN 0.047 nan 8.250 nan 0.000 0.439 769 V N 1.223 121.181 119.914 0.072 0.000 2.287 769 V HA -0.294 3.831 4.120 0.008 0.000 0.248 769 V C 2.294 178.492 176.094 0.173 0.000 1.053 769 V CA 2.109 64.515 62.300 0.176 0.000 1.027 769 V CB -0.766 31.218 31.823 0.268 0.000 0.646 769 V HN 0.407 nan 8.190 nan 0.000 0.447 770 A N -0.358 122.442 122.820 -0.033 0.000 1.908 770 A HA -0.244 4.081 4.320 0.008 0.000 0.218 770 A C 2.307 179.785 177.584 -0.176 0.000 1.181 770 A CA 2.000 53.863 52.037 -0.290 0.000 0.627 770 A CB -0.425 18.042 19.000 -0.887 0.000 0.818 770 A HN 0.554 nan 8.150 nan 0.000 0.445 771 K N -1.610 118.699 120.400 -0.152 0.000 2.097 771 K HA -0.069 4.256 4.320 0.008 0.000 0.205 771 K C 1.814 178.413 176.600 -0.001 0.000 1.050 771 K CA 1.345 57.576 56.287 -0.094 0.000 0.938 771 K CB -0.335 32.109 32.500 -0.092 0.000 0.718 771 K HN 0.565 nan 8.250 nan 0.000 0.442 772 F N 2.079 121.987 119.950 -0.069 0.000 2.069 772 F HA -0.233 4.300 4.527 0.010 0.000 0.298 772 F C 1.861 177.648 175.800 -0.022 0.000 1.113 772 F CA 1.377 59.358 58.000 -0.031 0.000 1.214 772 F CB -0.136 38.849 39.000 -0.025 0.000 0.978 772 F HN -0.118 nan 8.300 nan 0.000 0.474 773 L N 0.146 121.235 121.223 -0.222 0.000 2.083 773 L HA -0.207 4.137 4.340 0.008 0.000 0.209 773 L C 2.476 179.214 176.870 -0.220 0.000 1.083 773 L CA 1.771 56.394 54.840 -0.362 0.000 0.752 773 L CB -0.837 41.017 42.059 -0.340 0.000 0.899 773 L HN 0.280 nan 8.230 nan 0.000 0.433 774 E N 0.512 120.631 120.200 -0.133 0.000 2.153 774 E HA -0.266 4.088 4.350 0.008 0.000 0.194 774 E C 1.936 178.487 176.600 -0.081 0.000 0.988 774 E CA 1.287 57.640 56.400 -0.078 0.000 0.811 774 E CB 0.195 29.851 29.700 -0.073 0.000 0.746 774 E HN 0.584 nan 8.360 nan 0.000 0.466 775 Q N -0.662 119.068 119.800 -0.117 0.000 2.360 775 Q HA 0.026 4.371 4.340 0.008 0.000 0.202 775 Q C 0.422 176.340 176.000 -0.138 0.000 0.915 775 Q CA 0.395 56.136 55.803 -0.104 0.000 0.943 775 Q CB -0.060 28.631 28.738 -0.077 0.000 1.064 775 Q HN 0.162 nan 8.270 nan 0.000 0.511 776 H N 2.094 120.981 119.070 -0.305 0.000 2.582 776 H HA 0.016 4.577 4.556 0.008 0.000 0.345 776 H C 0.859 176.088 175.328 -0.165 0.000 1.104 776 H CA 0.449 56.307 56.048 -0.317 0.000 1.390 776 H CB 1.237 30.688 29.762 -0.518 0.000 1.461 776 H HN 0.436 nan 8.280 nan 0.000 0.551 777 E N 4.378 124.399 120.200 -0.299 0.000 2.204 777 E HA -0.172 4.183 4.350 0.008 0.000 0.195 777 E C 0.747 177.381 176.600 0.057 0.000 0.990 777 E CA 1.066 57.400 56.400 -0.110 0.000 0.821 777 E CB -0.056 29.545 29.700 -0.166 0.000 0.750 777 E HN 0.550 nan 8.360 nan 0.000 0.477 778 K N 0.121 120.684 120.400 0.272 0.000 2.400 778 K HA 0.143 4.468 4.320 0.008 0.000 0.194 778 K C 0.265 176.955 176.600 0.150 0.000 1.033 778 K CA 0.042 56.456 56.287 0.211 0.000 1.021 778 K CB 0.411 33.049 32.500 0.230 0.000 0.808 778 K HN 0.102 nan 8.250 nan 0.000 0.505 779 I N 1.511 122.163 120.570 0.136 0.000 2.321 779 I HA 0.024 4.199 4.170 0.008 0.000 0.291 779 I C 1.472 177.652 176.117 0.105 0.000 0.998 779 I CA -0.112 61.260 61.300 0.120 0.000 1.227 779 I CB 1.372 39.402 38.000 0.051 0.000 1.368 779 I HN -0.211 nan 8.210 nan 0.000 0.466 780 V N 5.954 125.942 119.914 0.124 0.000 2.323 780 V HA -0.106 4.019 4.120 0.008 0.000 0.244 780 V C 0.801 176.955 176.094 0.100 0.000 1.041 780 V CA 1.496 63.854 62.300 0.098 0.000 1.025 780 V CB -0.647 31.232 31.823 0.094 0.000 0.656 780 V HN 0.927 nan 8.190 nan 0.000 0.451 781 K N -1.351 119.132 120.400 0.139 0.000 2.597 781 K HA 0.654 4.979 4.320 0.008 0.000 0.282 781 K C -1.931 174.796 176.600 0.211 0.000 0.975 781 K CA -0.789 55.585 56.287 0.145 0.000 0.867 781 K CB 2.389 34.970 32.500 0.135 0.000 1.465 781 K HN -0.213 nan 8.250 nan 0.000 0.417 782 V N 1.549 121.579 119.914 0.193 0.000 2.483 782 V HA 0.318 4.443 4.120 0.008 0.000 0.297 782 V C -0.704 175.510 176.094 0.200 0.000 1.027 782 V CA -0.836 61.610 62.300 0.243 0.000 0.855 782 V CB 1.510 33.411 31.823 0.131 0.000 0.995 782 V HN 0.842 nan 8.190 nan 0.000 0.424 783 N N 3.797 122.641 118.700 0.241 0.000 3.083 783 N HA 0.191 4.936 4.740 0.008 0.000 0.260 783 N C -0.841 174.509 175.510 -0.266 0.000 1.163 783 N CA -0.235 52.851 53.050 0.059 0.000 1.060 783 N CB 0.151 38.778 38.487 0.233 0.000 1.345 783 N HN 0.667 nan 8.380 nan 0.000 0.515 784 H N 2.487 121.195 119.070 -0.603 0.000 2.505 784 H HA 0.236 4.797 4.556 0.008 0.000 0.338 784 H C -2.012 172.810 175.328 -0.844 0.000 1.057 784 H CA -2.049 53.593 56.048 -0.677 0.000 1.202 784 H CB 2.182 31.461 29.762 -0.805 0.000 1.466 784 H HN 0.239 nan 8.280 nan 0.000 0.499 785 P HA -0.035 nan 4.420 nan 0.000 0.226 785 P C 1.091 178.318 177.300 -0.122 0.000 1.153 785 P CA 1.004 63.930 63.100 -0.289 0.000 0.777 785 P CB 0.081 31.749 31.700 -0.054 0.000 0.794 786 G N -0.592 107.984 108.800 -0.373 0.000 2.985 786 G HA2 0.148 4.113 3.960 0.008 0.000 0.209 786 G HA3 0.148 4.113 3.960 0.008 0.000 0.209 786 G C 0.474 175.133 174.900 -0.402 0.000 1.165 786 G CA -0.156 44.487 45.100 -0.762 0.000 0.776 786 G HN 0.207 nan 8.290 nan 0.000 0.541 787 L N 0.580 121.613 121.223 -0.316 0.000 2.312 787 L HA 0.279 4.624 4.340 0.008 0.000 0.281 787 L C 1.323 177.922 176.870 -0.451 0.000 1.070 787 L CA -0.746 53.880 54.840 -0.357 0.000 0.805 787 L CB 1.546 43.464 42.059 -0.235 0.000 1.174 787 L HN 0.051 nan 8.230 nan 0.000 0.434 788 E N 1.069 120.972 120.200 -0.494 0.000 2.160 788 E HA -0.192 4.163 4.350 0.008 0.000 0.195 788 E C 1.948 178.459 176.600 -0.148 0.000 0.991 788 E CA 1.678 57.824 56.400 -0.424 0.000 0.810 788 E CB 0.124 29.689 29.700 -0.226 0.000 0.742 788 E HN 0.820 nan 8.360 nan 0.000 0.466 789 S N 0.220 115.874 115.700 -0.077 0.000 2.453 789 S HA -0.102 4.373 4.470 0.008 0.000 0.231 789 S C 0.750 175.403 174.600 0.088 0.000 1.005 789 S CA -0.070 58.135 58.200 0.008 0.000 0.949 789 S CB -0.348 62.861 63.200 0.015 0.000 0.774 789 S HN 0.114 nan 8.310 nan 0.000 0.510 790 F N 4.522 124.446 119.950 -0.044 0.000 2.467 790 F HA 0.462 4.995 4.527 0.009 0.000 0.362 790 F C -2.682 173.158 175.800 0.066 0.000 1.090 790 F CA -2.909 55.104 58.000 0.021 0.000 1.202 790 F CB 0.408 39.429 39.000 0.034 0.000 1.113 790 F HN -0.025 nan 8.300 nan 0.000 0.541 791 P HA 0.278 nan 4.420 nan 0.000 0.271 791 P C 0.328 177.374 177.300 -0.424 0.000 1.226 791 P CA 0.723 63.590 63.100 -0.390 0.000 0.765 791 P CB 0.839 32.301 31.700 -0.397 0.000 0.835 792 G N 2.006 110.755 108.800 -0.085 0.000 2.195 792 G HA2 -0.310 3.655 3.960 0.008 0.000 0.224 792 G HA3 -0.310 3.655 3.960 0.008 0.000 0.224 792 G C 1.227 176.261 174.900 0.224 0.000 0.990 792 G CA 0.321 45.455 45.100 0.056 0.000 0.639 792 G HN 0.686 nan 8.290 nan 0.000 0.514 793 H N 1.020 120.209 119.070 0.198 0.000 2.319 793 H HA -0.110 4.450 4.556 0.008 0.000 0.299 793 H C 2.090 177.512 175.328 0.157 0.000 1.092 793 H CA 2.050 58.228 56.048 0.216 0.000 1.302 793 H CB 0.095 29.957 29.762 0.167 0.000 1.373 793 H HN 0.404 nan 8.280 nan 0.000 0.497 794 D N 0.512 120.923 120.400 0.018 0.000 2.144 794 D HA -0.114 4.531 4.640 0.008 0.000 0.199 794 D C 2.477 178.742 176.300 -0.057 0.000 0.984 794 D CA 0.917 54.880 54.000 -0.060 0.000 0.834 794 D CB -0.179 40.635 40.800 0.024 0.000 0.955 794 D HN 0.490 nan 8.370 nan 0.000 0.465 795 I N 0.691 121.261 120.570 -0.000 0.000 2.233 795 I HA -0.182 3.993 4.170 0.008 0.000 0.243 795 I C 2.412 178.540 176.117 0.019 0.000 1.093 795 I CA 0.764 62.072 61.300 0.013 0.000 1.380 795 I CB -0.196 37.825 38.000 0.035 0.000 1.067 795 I HN -0.077 nan 8.210 nan 0.000 0.413 796 A N 0.814 123.674 122.820 0.067 0.000 1.908 796 A HA -0.269 4.056 4.320 0.008 0.000 0.218 796 A C 2.393 180.000 177.584 0.038 0.000 1.181 796 A CA 1.885 53.994 52.037 0.120 0.000 0.627 796 A CB -0.535 18.642 19.000 0.295 0.000 0.818 796 A HN 0.346 nan 8.150 nan 0.000 0.445 797 K N -0.149 120.223 120.400 -0.046 0.000 2.097 797 K HA -0.135 4.190 4.320 0.008 0.000 0.205 797 K C 1.885 178.428 176.600 -0.095 0.000 1.050 797 K CA 1.555 57.780 56.287 -0.103 0.000 0.938 797 K CB -0.142 32.217 32.500 -0.235 0.000 0.718 797 K HN 0.466 nan 8.250 nan 0.000 0.442 798 K N 0.042 120.399 120.400 -0.070 0.000 2.116 798 K HA -0.074 4.251 4.320 0.008 0.000 0.203 798 K C 2.013 178.588 176.600 -0.042 0.000 1.052 798 K CA 1.078 57.336 56.287 -0.049 0.000 0.952 798 K CB 0.139 32.619 32.500 -0.033 0.000 0.729 798 K HN 0.271 nan 8.250 nan 0.000 0.446 799 Q N -0.423 119.357 119.800 -0.034 0.000 2.408 799 Q HA 0.173 4.518 4.340 0.008 0.000 0.205 799 Q C 0.476 176.458 176.000 -0.030 0.000 0.919 799 Q CA 0.279 56.069 55.803 -0.022 0.000 0.932 799 Q CB 0.542 29.278 28.738 -0.003 0.000 1.058 799 Q HN 0.234 nan 8.270 nan 0.000 0.517 800 M N -0.325 119.232 119.600 -0.070 0.000 2.716 800 M HA 0.272 4.757 4.480 0.008 0.000 0.307 800 M C 0.333 176.530 176.300 -0.171 0.000 1.223 800 M CA -0.351 54.886 55.300 -0.105 0.000 0.871 800 M CB 1.916 34.423 32.600 -0.155 0.000 1.739 800 M HN -0.123 nan 8.290 nan 0.000 0.475 801 T N -2.506 111.968 114.554 -0.132 0.000 3.129 801 T HA 0.579 4.934 4.350 0.008 0.000 0.267 801 T C 0.355 174.822 174.700 -0.389 0.000 1.018 801 T CA 0.045 62.061 62.100 -0.141 0.000 0.903 801 T CB 0.025 68.911 68.868 0.029 0.000 1.067 801 T HN 0.974 nan 8.240 nan 0.000 0.549 802 G N 0.047 108.372 108.800 -0.791 0.000 2.321 802 G HA2 0.498 4.463 3.960 0.008 0.000 0.296 802 G HA3 0.498 4.463 3.960 0.008 0.000 0.296 802 G C -2.413 171.698 174.900 -1.316 0.000 1.287 802 G CA -1.053 43.112 45.100 -1.558 0.000 0.846 802 G HN 0.214 nan 8.290 nan 0.000 0.508 803 Y N -0.565 119.365 120.300 -0.617 0.000 2.492 803 Y HA 0.626 5.180 4.550 0.007 0.000 0.346 803 Y C 0.950 176.845 175.900 -0.009 0.000 0.997 803 Y CA -0.241 57.769 58.100 -0.150 0.000 1.025 803 Y CB 2.048 40.477 38.460 -0.052 0.000 1.263 803 Y HN 0.903 nan 8.280 nan 0.000 0.454 804 G N 0.232 109.114 108.800 0.138 0.000 2.712 804 G HA2 0.333 4.298 3.960 0.008 0.000 0.258 804 G HA3 0.333 4.298 3.960 0.008 0.000 0.258 804 G C 0.327 175.273 174.900 0.076 0.000 1.241 804 G CA -0.086 44.972 45.100 -0.070 0.000 0.923 804 G HN 0.762 nan 8.290 nan 0.000 0.548 805 S N -1.771 114.018 115.700 0.148 0.000 2.664 805 S HA 0.286 4.761 4.470 0.008 0.000 0.245 805 S C 0.240 175.022 174.600 0.303 0.000 1.019 805 S CA -0.392 57.996 58.200 0.313 0.000 0.996 805 S CB 0.410 63.840 63.200 0.382 0.000 0.878 805 S HN 0.423 nan 8.310 nan 0.000 0.493 806 T N 3.491 118.108 114.554 0.105 0.000 2.758 806 T HA 0.710 5.065 4.350 0.008 0.000 0.285 806 T C -0.700 174.039 174.700 0.066 0.000 0.981 806 T CA -0.490 61.544 62.100 -0.109 0.000 0.965 806 T CB 0.388 68.908 68.868 -0.580 0.000 0.927 806 T HN 0.516 nan 8.240 nan 0.000 0.448 807 F N 1.248 121.204 119.950 0.009 0.000 2.779 807 F HA 0.790 5.321 4.527 0.007 0.000 0.316 807 F C -2.228 173.656 175.800 0.141 0.000 1.164 807 F CA -1.743 56.295 58.000 0.063 0.000 0.924 807 F CB 1.246 40.255 39.000 0.015 0.000 1.348 807 F HN 0.497 nan 8.300 nan 0.000 0.467 808 L N 2.436 123.862 121.223 0.339 0.000 2.362 808 L HA 0.826 5.171 4.340 0.008 0.000 0.271 808 L C -1.596 175.490 176.870 0.361 0.000 1.002 808 L CA -0.888 54.050 54.840 0.164 0.000 0.818 808 L CB 2.017 44.132 42.059 0.094 0.000 1.298 808 L HN 0.798 nan 8.230 nan 0.000 0.420 809 F N 0.904 120.934 119.950 0.133 0.000 2.603 809 F HA 0.633 5.165 4.527 0.008 0.000 0.317 809 F C -0.846 175.015 175.800 0.102 0.000 1.066 809 F CA -0.907 57.182 58.000 0.149 0.000 0.941 809 F CB 1.344 40.447 39.000 0.173 0.000 1.291 809 F HN 0.467 nan 8.300 nan 0.000 0.472 810 E N 3.088 123.434 120.200 0.243 0.000 2.151 810 E HA 0.374 4.729 4.350 0.008 0.000 0.275 810 E C -0.899 175.815 176.600 0.189 0.000 0.936 810 E CA -0.932 55.549 56.400 0.134 0.000 0.777 810 E CB 1.044 30.816 29.700 0.120 0.000 1.108 810 E HN 0.585 nan 8.360 nan 0.000 0.401 811 M N 3.064 122.746 119.600 0.138 0.000 2.369 811 M HA 0.247 4.732 4.480 0.008 0.000 0.291 811 M C 0.811 177.181 176.300 0.116 0.000 1.178 811 M CA -0.098 55.291 55.300 0.148 0.000 0.996 811 M CB 0.529 33.209 32.600 0.132 0.000 1.472 811 M HN 0.459 nan 8.290 nan 0.000 0.496 812 K N 0.159 120.620 120.400 0.103 0.000 2.296 812 K HA 0.015 4.340 4.320 0.008 0.000 0.200 812 K C 0.483 177.134 176.600 0.085 0.000 1.048 812 K CA 0.471 56.809 56.287 0.084 0.000 0.966 812 K CB 0.227 32.769 32.500 0.071 0.000 0.754 812 K HN 0.790 nan 8.250 nan 0.000 0.466 813 S N -1.958 113.800 115.700 0.097 0.000 2.625 813 S HA 0.216 4.691 4.470 0.008 0.000 0.271 813 S C 0.255 174.958 174.600 0.173 0.000 1.161 813 S CA -1.016 57.256 58.200 0.121 0.000 0.820 813 S CB 0.362 63.616 63.200 0.090 0.000 1.137 813 S HN 0.123 nan 8.310 nan 0.000 0.470 814 F N 1.123 121.093 119.950 0.035 0.000 2.186 814 F HA 0.016 4.547 4.527 0.008 0.000 0.299 814 F C 2.330 178.125 175.800 -0.008 0.000 1.090 814 F CA 1.963 59.976 58.000 0.022 0.000 1.307 814 F CB -0.047 38.965 39.000 0.020 0.000 1.019 814 F HN 0.780 nan 8.300 nan 0.000 0.489 815 E N 1.036 121.146 120.200 -0.151 0.000 2.058 815 E HA -0.197 4.158 4.350 0.008 0.000 0.194 815 E C 2.187 178.695 176.600 -0.153 0.000 0.997 815 E CA 1.507 57.771 56.400 -0.227 0.000 0.801 815 E CB -0.607 29.043 29.700 -0.084 0.000 0.746 815 E HN 0.460 nan 8.360 nan 0.000 0.450 816 A N 0.700 123.490 122.820 -0.050 0.000 1.858 816 A HA -0.093 4.232 4.320 0.008 0.000 0.216 816 A C 2.450 180.034 177.584 0.000 0.000 1.190 816 A CA 2.405 54.440 52.037 -0.003 0.000 0.617 816 A CB -1.116 17.910 19.000 0.043 0.000 0.827 816 A HN 0.344 nan 8.150 nan 0.000 0.443 817 A N -0.084 122.741 122.820 0.008 0.000 1.908 817 A HA -0.226 4.098 4.320 0.008 0.000 0.218 817 A C 2.172 179.721 177.584 -0.058 0.000 1.181 817 A CA 2.213 54.264 52.037 0.023 0.000 0.627 817 A CB -0.522 18.542 19.000 0.107 0.000 0.818 817 A HN 0.602 nan 8.150 nan 0.000 0.445 818 K N -0.151 120.118 120.400 -0.218 0.000 2.026 818 K HA -0.187 4.138 4.320 0.008 0.000 0.208 818 K C 2.040 178.582 176.600 -0.096 0.000 1.048 818 K CA 1.747 57.872 56.287 -0.270 0.000 0.929 818 K CB -0.241 31.931 32.500 -0.545 0.000 0.713 818 K HN 0.428 nan 8.250 nan 0.000 0.439 819 K N 0.547 120.921 120.400 -0.044 0.000 2.032 819 K HA -0.186 4.139 4.320 0.008 0.000 0.209 819 K C 2.198 178.902 176.600 0.172 0.000 1.048 819 K CA 1.589 57.931 56.287 0.092 0.000 0.927 819 K CB -0.261 32.250 32.500 0.019 0.000 0.712 819 K HN 0.136 nan 8.250 nan 0.000 0.441 820 L N 0.889 122.167 121.223 0.093 0.000 2.017 820 L HA -0.133 4.212 4.340 0.008 0.000 0.208 820 L C 2.040 178.975 176.870 0.108 0.000 1.073 820 L CA 1.716 56.625 54.840 0.114 0.000 0.745 820 L CB -0.301 41.837 42.059 0.131 0.000 0.894 820 L HN 0.189 nan 8.230 nan 0.000 0.432 821 M N -0.967 118.671 119.600 0.065 0.000 2.279 821 M HA -0.174 4.311 4.480 0.008 0.000 0.264 821 M C 1.601 177.900 176.300 -0.002 0.000 1.062 821 M CA 1.601 56.923 55.300 0.037 0.000 1.099 821 M CB -0.238 32.369 32.600 0.011 0.000 1.394 821 M HN 0.341 nan 8.290 nan 0.000 0.426 822 E N -1.543 118.637 120.200 -0.033 0.000 2.474 822 E HA -0.019 4.336 4.350 0.008 0.000 0.195 822 E C 0.177 176.553 176.600 -0.373 0.000 1.039 822 E CA 0.242 56.536 56.400 -0.177 0.000 0.881 822 E CB 0.286 29.849 29.700 -0.228 0.000 0.970 822 E HN 0.569 nan 8.360 nan 0.000 0.486 823 H N -0.583 118.486 119.070 -0.002 0.000 2.567 823 H HA 0.252 4.812 4.556 0.008 0.000 0.267 823 H C -0.472 174.863 175.328 0.011 0.000 1.148 823 H CA -0.214 55.836 56.048 0.003 0.000 1.031 823 H CB 0.409 30.172 29.762 0.002 0.000 1.691 823 H HN -0.079 nan 8.280 nan 0.000 0.588 824 L N 1.109 122.373 121.223 0.069 0.000 2.326 824 L HA 0.212 4.556 4.340 0.008 0.000 0.278 824 L C 0.905 177.792 176.870 0.028 0.000 1.092 824 L CA -0.360 54.512 54.840 0.053 0.000 0.810 824 L CB 1.200 43.288 42.059 0.048 0.000 1.153 824 L HN 0.167 nan 8.230 nan 0.000 0.439 825 K N 1.997 122.414 120.400 0.028 0.000 2.335 825 K HA 0.111 4.436 4.320 0.008 0.000 0.195 825 K C 1.328 177.934 176.600 0.009 0.000 1.058 825 K CA 0.531 56.828 56.287 0.016 0.000 0.988 825 K CB 0.489 32.999 32.500 0.018 0.000 0.880 825 K HN 0.443 nan 8.250 nan 0.000 0.513 826 V N 1.302 121.223 119.914 0.011 0.000 2.484 826 V HA -0.011 4.114 4.120 0.008 0.000 0.236 826 V C 1.258 177.357 176.094 0.008 0.000 1.062 826 V CA 0.221 62.525 62.300 0.006 0.000 1.081 826 V CB -0.163 31.662 31.823 0.002 0.000 0.751 826 V HN 0.120 nan 8.190 nan 0.000 0.484 827 C N 2.007 121.316 119.300 0.015 0.000 2.597 827 C HA 0.296 4.760 4.460 0.008 0.000 0.412 827 C C 0.883 175.880 174.990 0.012 0.000 1.348 827 C CA 0.111 59.139 59.018 0.017 0.000 1.769 827 C CB -0.972 26.786 27.740 0.031 0.000 2.641 827 C HN 0.508 nan 8.230 nan 0.000 0.612 828 T N 3.732 118.291 114.554 0.008 0.000 2.779 828 T HA 0.352 4.707 4.350 0.008 0.000 0.280 828 T C -0.276 174.427 174.700 0.005 0.000 0.987 828 T CA -0.342 61.760 62.100 0.003 0.000 0.966 828 T CB 0.971 69.839 68.868 -0.000 0.000 0.933 828 T HN 0.486 nan 8.240 nan 0.000 0.442 829 L N 4.343 125.569 121.223 0.004 0.000 2.456 829 L HA 0.585 4.930 4.340 0.008 0.000 0.277 829 L C -0.047 176.829 176.870 0.011 0.000 1.124 829 L CA 0.521 55.366 54.840 0.009 0.000 0.880 829 L CB -1.151 40.909 42.059 0.001 0.000 1.192 829 L HN 0.873 nan 8.230 nan 0.000 0.463 830 A N 3.926 126.756 122.820 0.017 0.000 2.590 830 A HA 0.574 4.899 4.320 0.008 0.000 0.296 830 A C -0.675 176.923 177.584 0.022 0.000 1.050 830 A CA -0.240 51.806 52.037 0.016 0.000 0.697 830 A CB 0.445 19.449 19.000 0.005 0.000 1.277 830 A HN 0.962 nan 8.150 nan 0.000 0.411 831 V N -0.043 119.890 119.914 0.032 0.000 3.489 831 V HA 0.887 5.012 4.120 0.008 0.000 0.297 831 V C 0.701 176.804 176.094 0.014 0.000 1.071 831 V CA 0.526 62.852 62.300 0.043 0.000 1.074 831 V CB 0.784 32.649 31.823 0.069 0.000 1.188 831 V HN 2.907 nan 8.190 nan 0.000 0.458 832 S N -0.362 115.344 115.700 0.010 0.000 3.998 832 S HA 0.012 4.487 4.470 0.008 0.000 0.668 832 S C -0.984 173.566 174.600 -0.084 0.000 1.288 832 S CA 0.532 58.708 58.200 -0.041 0.000 1.411 832 S CB -1.140 62.031 63.200 -0.049 0.000 0.368 832 S HN 2.546 nan 8.310 nan 0.000 1.206 833 L N -1.181 119.943 121.223 -0.165 0.000 2.892 833 L HA 0.854 5.199 4.340 0.008 0.000 0.269 833 L C 0.985 177.563 176.870 -0.487 0.000 1.058 833 L CA -0.040 54.628 54.840 -0.287 0.000 0.923 833 L CB 0.800 42.661 42.059 -0.331 0.000 1.518 833 L HN 2.214 nan 8.230 nan 0.000 0.402 834 G N -0.718 107.610 108.800 -0.787 0.000 2.153 834 G HA2 -0.213 3.752 3.960 0.008 0.000 0.252 834 G HA3 -0.213 3.752 3.960 0.008 0.000 0.252 834 G C 0.258 174.784 174.900 -0.624 0.000 0.994 834 G CA 0.210 44.428 45.100 -1.471 0.000 0.698 834 G HN 0.819 nan 8.290 nan 0.000 0.521 835 C N -0.289 118.834 119.300 -0.294 0.000 2.500 835 C HA 0.479 4.944 4.460 0.008 0.000 0.367 835 C C 2.564 177.569 174.990 0.025 0.000 1.283 835 C CA -0.133 58.816 59.018 -0.114 0.000 2.456 835 C CB 1.102 28.788 27.740 -0.090 0.000 2.457 835 C HN 0.888 nan 8.230 nan 0.000 0.632 836 V N 0.078 119.965 119.914 -0.046 0.000 2.469 836 V HA -0.075 4.049 4.120 0.008 0.000 0.251 836 V C 0.762 176.846 176.094 -0.017 0.000 1.064 836 V CA 1.874 64.137 62.300 -0.061 0.000 1.066 836 V CB -1.017 30.689 31.823 -0.196 0.000 0.667 836 V HN 0.938 nan 8.190 nan 0.000 0.461 837 D N -0.247 120.147 120.400 -0.011 0.000 2.268 837 D HA 0.220 4.865 4.640 0.008 0.000 0.249 837 D C -0.338 175.972 176.300 0.017 0.000 1.008 837 D CA -0.469 53.532 54.000 0.001 0.000 0.939 837 D CB 1.389 42.184 40.800 -0.008 0.000 1.170 837 D HN 0.151 nan 8.370 nan 0.000 0.468 838 T N 1.392 115.958 114.554 0.021 0.000 2.834 838 T HA 0.267 4.622 4.350 0.008 0.000 0.298 838 T C -0.037 174.666 174.700 0.005 0.000 0.966 838 T CA -0.356 61.759 62.100 0.024 0.000 1.141 838 T CB 0.105 68.992 68.868 0.031 0.000 0.905 838 T HN 0.163 nan 8.240 nan 0.000 0.535 839 L N 3.734 124.951 121.223 -0.010 0.000 2.334 839 L HA 0.714 5.059 4.340 0.008 0.000 0.273 839 L C -0.193 176.668 176.870 -0.015 0.000 1.013 839 L CA -0.846 53.984 54.840 -0.017 0.000 0.816 839 L CB 1.671 43.707 42.059 -0.039 0.000 1.278 839 L HN 0.639 nan 8.230 nan 0.000 0.431 840 I N 1.184 121.754 120.570 0.000 0.000 2.802 840 I HA 0.491 4.666 4.170 0.008 0.000 0.298 840 I C -1.227 174.901 176.117 0.019 0.000 1.176 840 I CA -0.193 61.112 61.300 0.008 0.000 1.025 840 I CB 2.029 40.051 38.000 0.037 0.000 1.243 840 I HN 0.599 nan 8.210 nan 0.000 0.424 841 E N 4.199 124.412 120.200 0.021 0.000 2.390 841 E HA 0.248 4.603 4.350 0.008 0.000 0.277 841 E C -1.893 174.758 176.600 0.085 0.000 0.939 841 E CA -0.725 55.708 56.400 0.055 0.000 0.769 841 E CB 2.023 31.752 29.700 0.049 0.000 1.251 841 E HN 0.679 nan 8.360 nan 0.000 0.450 842 H N 4.192 123.275 119.070 0.021 0.000 2.691 842 H HA 0.349 4.910 4.556 0.008 0.000 0.281 842 H C -2.066 173.288 175.328 0.043 0.000 1.121 842 H CA -2.024 54.041 56.048 0.027 0.000 1.254 842 H CB 1.427 31.235 29.762 0.077 0.000 1.390 842 H HN 0.236 nan 8.280 nan 0.000 0.491 843 P HA -0.182 nan 4.420 nan 0.000 0.215 843 P C 1.308 178.530 177.300 -0.130 0.000 1.153 843 P CA 1.918 64.961 63.100 -0.094 0.000 0.853 843 P CB 0.171 31.777 31.700 -0.157 0.000 0.788 844 A N 0.036 122.628 122.820 -0.380 0.000 1.948 844 A HA -0.211 4.114 4.320 0.008 0.000 0.220 844 A C 2.173 179.719 177.584 -0.063 0.000 1.177 844 A CA 2.665 54.561 52.037 -0.236 0.000 0.636 844 A CB -1.375 17.438 19.000 -0.310 0.000 0.815 844 A HN 0.389 nan 8.150 nan 0.000 0.449 845 S N -3.280 112.447 115.700 0.044 0.000 2.603 845 S HA 0.481 4.956 4.470 0.008 0.000 0.232 845 S C 1.064 175.729 174.600 0.108 0.000 1.016 845 S CA 0.255 58.531 58.200 0.126 0.000 0.976 845 S CB 0.041 63.386 63.200 0.240 0.000 0.921 845 S HN 0.437 nan 8.310 nan 0.000 0.516 846 M N 1.253 120.911 119.600 0.097 0.000 3.114 846 M HA 0.189 4.674 4.480 0.008 0.000 0.152 846 M C 2.268 178.609 176.300 0.069 0.000 1.756 846 M CA 0.910 56.263 55.300 0.088 0.000 1.654 846 M CB -0.620 32.048 32.600 0.113 0.000 0.853 846 M HN 0.259 nan 8.290 nan 0.000 0.596 847 T N -1.620 113.006 114.554 0.120 0.000 2.849 847 T HA -0.153 4.202 4.350 0.008 0.000 0.270 847 T C 0.942 175.554 174.700 -0.147 0.000 1.066 847 T CA 1.685 63.848 62.100 0.105 0.000 1.130 847 T CB -0.537 68.506 68.868 0.292 0.000 0.864 847 T HN 0.411 nan 8.240 nan 0.000 0.481 848 H N -0.200 118.843 119.070 -0.046 0.000 2.581 848 H HA 0.738 5.299 4.556 0.008 0.000 0.275 848 H C 1.945 177.224 175.328 -0.083 0.000 1.126 848 H CA -0.161 55.835 56.048 -0.087 0.000 1.097 848 H CB -0.029 29.688 29.762 -0.076 0.000 1.626 848 H HN 0.431 nan 8.280 nan 0.000 0.565 849 A N 0.908 123.725 122.820 -0.005 0.000 1.908 849 A HA -0.148 4.176 4.320 0.008 0.000 0.218 849 A C 2.311 179.868 177.584 -0.045 0.000 1.181 849 A CA 1.854 53.881 52.037 -0.016 0.000 0.627 849 A CB -0.675 18.321 19.000 -0.007 0.000 0.818 849 A HN 0.451 nan 8.150 nan 0.000 0.445 850 A N -0.580 122.191 122.820 -0.082 0.000 2.208 850 A HA 0.368 4.693 4.320 0.008 0.000 0.209 850 A C 1.165 178.689 177.584 -0.099 0.000 1.161 850 A CA 0.659 52.638 52.037 -0.097 0.000 0.782 850 A CB -0.877 18.050 19.000 -0.122 0.000 0.816 850 A HN 1.118 nan 8.150 nan 0.000 0.477 851 V N 0.620 120.481 119.914 -0.089 0.000 2.521 851 V HA 0.337 4.462 4.120 0.008 0.000 0.286 851 V C -2.686 173.381 176.094 -0.045 0.000 1.034 851 V CA -2.084 60.175 62.300 -0.067 0.000 1.045 851 V CB 0.370 32.169 31.823 -0.040 0.000 0.974 851 V HN 0.221 nan 8.190 nan 0.000 0.480 852 P HA 0.052 nan 4.420 nan 0.000 0.265 852 P C 0.646 177.930 177.300 -0.027 0.000 1.187 852 P CA 0.335 63.412 63.100 -0.038 0.000 0.766 852 P CB 0.583 32.261 31.700 -0.036 0.000 0.820 853 E N 3.756 123.940 120.200 -0.028 0.000 2.108 853 E HA -0.314 4.041 4.350 0.008 0.000 0.203 853 E C 1.551 178.140 176.600 -0.018 0.000 1.022 853 E CA 2.360 58.745 56.400 -0.024 0.000 0.823 853 E CB -0.547 29.138 29.700 -0.025 0.000 0.744 853 E HN 0.513 nan 8.360 nan 0.000 0.456 854 N N 0.470 119.160 118.700 -0.016 0.000 2.166 854 N HA -0.177 4.567 4.740 0.008 0.000 0.186 854 N C 2.037 177.544 175.510 -0.005 0.000 1.019 854 N CA 1.807 54.851 53.050 -0.010 0.000 0.856 854 N CB -0.736 37.745 38.487 -0.009 0.000 0.993 854 N HN 0.366 nan 8.380 nan 0.000 0.426 855 I N 0.137 120.704 120.570 -0.005 0.000 2.315 855 I HA -0.109 4.066 4.170 0.008 0.000 0.248 855 I C 2.636 178.755 176.117 0.004 0.000 1.117 855 I CA 0.796 62.097 61.300 0.003 0.000 1.404 855 I CB -0.200 37.802 38.000 0.004 0.000 1.071 855 I HN 0.075 nan 8.210 nan 0.000 0.419 856 M N 0.092 119.690 119.600 -0.004 0.000 2.117 856 M HA -0.220 4.265 4.480 0.008 0.000 0.262 856 M C 2.563 178.853 176.300 -0.016 0.000 1.065 856 M CA 1.600 56.894 55.300 -0.010 0.000 1.114 856 M CB -0.311 32.279 32.600 -0.018 0.000 1.361 856 M HN 0.155 nan 8.290 nan 0.000 0.408 857 R N 0.644 121.136 120.500 -0.014 0.000 2.080 857 R HA -0.187 4.158 4.340 0.008 0.000 0.236 857 R C 1.931 178.228 176.300 -0.005 0.000 1.137 857 R CA 1.767 57.860 56.100 -0.011 0.000 0.943 857 R CB -0.255 30.040 30.300 -0.009 0.000 0.846 857 R HN 0.349 nan 8.270 nan 0.000 0.431 858 K N 0.224 120.624 120.400 -0.000 0.000 2.152 858 K HA -0.185 4.140 4.320 0.008 0.000 0.206 858 K C 2.182 178.786 176.600 0.008 0.000 1.048 858 K CA 1.675 57.965 56.287 0.007 0.000 0.933 858 K CB -0.048 32.459 32.500 0.012 0.000 0.721 858 K HN 0.400 nan 8.250 nan 0.000 0.447 859 Q N -0.674 119.127 119.800 0.002 0.000 2.369 859 Q HA -0.011 4.334 4.340 0.008 0.000 0.206 859 Q C 0.829 176.821 176.000 -0.014 0.000 0.963 859 Q CA 0.630 56.431 55.803 -0.005 0.000 0.894 859 Q CB 0.355 29.082 28.738 -0.017 0.000 0.965 859 Q HN 0.509 nan 8.270 nan 0.000 0.475 860 G N 1.578 110.370 108.800 -0.013 0.000 2.221 860 G HA2 -0.270 3.695 3.960 0.008 0.000 0.265 860 G HA3 -0.270 3.695 3.960 0.008 0.000 0.265 860 G C -0.090 174.792 174.900 -0.031 0.000 1.041 860 G CA -0.038 45.055 45.100 -0.012 0.000 0.807 860 G HN 0.302 nan 8.290 nan 0.000 0.502 861 I N 1.775 122.312 120.570 -0.055 0.000 2.315 861 I HA 0.481 4.655 4.170 0.008 0.000 0.291 861 I C 0.919 176.987 176.117 -0.082 0.000 1.006 861 I CA 0.078 61.323 61.300 -0.092 0.000 1.265 861 I CB 1.372 39.291 38.000 -0.136 0.000 1.387 861 I HN 0.324 nan 8.210 nan 0.000 0.475 862 T N 2.574 117.078 114.554 -0.084 0.000 2.907 862 T HA 0.457 4.812 4.350 0.008 0.000 0.290 862 T C -2.317 172.334 174.700 -0.082 0.000 1.066 862 T CA -1.981 60.080 62.100 -0.065 0.000 1.012 862 T CB 1.939 70.793 68.868 -0.023 0.000 1.184 862 T HN 0.177 nan 8.240 nan 0.000 0.522 863 P HA 0.093 nan 4.420 nan 0.000 0.230 863 P C 0.652 178.123 177.300 0.284 0.000 1.158 863 P CA 0.627 63.741 63.100 0.022 0.000 0.769 863 P CB 0.018 31.586 31.700 -0.219 0.000 0.807 864 E N -0.965 119.327 120.200 0.153 0.000 2.435 864 E HA 0.063 4.418 4.350 0.008 0.000 0.195 864 E C 0.445 177.100 176.600 0.091 0.000 1.029 864 E CA 0.152 56.653 56.400 0.168 0.000 0.865 864 E CB -0.290 29.477 29.700 0.113 0.000 0.833 864 E HN 0.273 nan 8.360 nan 0.000 0.510 865 L N 0.976 122.203 121.223 0.007 0.000 2.326 865 L HA 0.317 4.662 4.340 0.008 0.000 0.278 865 L C -0.345 176.417 176.870 -0.180 0.000 1.092 865 L CA -0.679 54.094 54.840 -0.110 0.000 0.810 865 L CB 1.043 43.027 42.059 -0.124 0.000 1.153 865 L HN -0.160 nan 8.230 nan 0.000 0.439 866 V N 3.710 123.377 119.914 -0.412 0.000 2.588 866 V HA 0.437 4.562 4.120 0.008 0.000 0.304 866 V C -0.133 175.632 176.094 -0.548 0.000 1.042 866 V CA -0.697 61.310 62.300 -0.489 0.000 0.877 866 V CB 2.157 33.547 31.823 -0.723 0.000 0.996 866 V HN 0.688 nan 8.190 nan 0.000 0.425 867 R N 4.105 124.449 120.500 -0.260 0.000 2.338 867 R HA 0.658 5.003 4.340 0.008 0.000 0.317 867 R C -1.207 175.007 176.300 -0.143 0.000 0.968 867 R CA -0.480 55.518 56.100 -0.170 0.000 0.849 867 R CB 1.406 31.677 30.300 -0.049 0.000 1.128 867 R HN 0.775 nan 8.270 nan 0.000 0.448 868 I N 2.251 122.693 120.570 -0.213 0.000 2.493 868 I HA 0.245 4.420 4.170 0.008 0.000 0.298 868 I C -0.832 175.130 176.117 -0.259 0.000 0.998 868 I CA -0.305 60.879 61.300 -0.194 0.000 1.137 868 I CB 2.054 39.972 38.000 -0.137 0.000 1.310 868 I HN 0.551 nan 8.210 nan 0.000 0.445 869 S N 6.881 122.499 115.700 -0.137 0.000 2.601 869 S HA 0.422 4.896 4.470 0.008 0.000 0.312 869 S C -0.758 173.843 174.600 0.001 0.000 1.107 869 S CA -0.581 57.555 58.200 -0.106 0.000 1.129 869 S CB 0.492 63.595 63.200 -0.162 0.000 0.982 869 S HN 0.412 nan 8.310 nan 0.000 0.469 870 V N 5.572 125.547 119.914 0.102 0.000 2.508 870 V HA 0.427 4.552 4.120 0.008 0.000 0.281 870 V C 1.512 177.781 176.094 0.292 0.000 1.041 870 V CA 0.294 62.704 62.300 0.184 0.000 1.016 870 V CB 0.646 32.626 31.823 0.261 0.000 0.984 870 V HN 0.915 nan 8.190 nan 0.000 0.478 871 G N 3.902 112.818 108.800 0.192 0.000 2.494 871 G HA2 0.423 4.388 3.960 0.008 0.000 0.270 871 G HA3 0.423 4.388 3.960 0.008 0.000 0.270 871 G C 0.556 175.449 174.900 -0.011 0.000 1.423 871 G CA -0.309 44.898 45.100 0.178 0.000 1.055 871 G HN 0.920 nan 8.290 nan 0.000 0.536 872 I N -2.170 118.306 120.570 -0.157 0.000 3.891 872 I HA 0.392 4.566 4.170 0.008 0.000 0.331 872 I C -0.115 175.950 176.117 -0.087 0.000 1.406 872 I CA -0.384 60.797 61.300 -0.199 0.000 1.139 872 I CB -0.019 37.799 38.000 -0.303 0.000 1.056 872 I HN 0.092 nan 8.210 nan 0.000 0.399 873 E N 2.294 122.467 120.200 -0.046 0.000 2.438 873 E HA -0.017 4.338 4.350 0.008 0.000 0.261 873 E C 0.352 176.938 176.600 -0.024 0.000 1.103 873 E CA -0.088 56.295 56.400 -0.027 0.000 0.959 873 E CB 0.145 29.836 29.700 -0.014 0.000 0.958 873 E HN 0.264 nan 8.360 nan 0.000 0.447 874 N N 1.309 119.996 118.700 -0.022 0.000 2.301 874 N HA -0.113 4.632 4.740 0.008 0.000 0.267 874 N C 0.694 176.190 175.510 -0.023 0.000 1.304 874 N CA 0.120 53.157 53.050 -0.021 0.000 0.851 874 N CB 0.668 39.142 38.487 -0.022 0.000 1.070 874 N HN 0.394 nan 8.380 nan 0.000 0.483 875 V N 1.529 121.431 119.914 -0.019 0.000 2.453 875 V HA -0.230 3.895 4.120 0.008 0.000 0.252 875 V C 1.522 177.581 176.094 -0.057 0.000 1.068 875 V CA 1.802 64.089 62.300 -0.023 0.000 1.070 875 V CB -0.465 31.348 31.823 -0.017 0.000 0.664 875 V HN 0.510 nan 8.190 nan 0.000 0.461 876 D N 0.456 120.820 120.400 -0.061 0.000 2.218 876 D HA -0.139 4.506 4.640 0.008 0.000 0.204 876 D C 1.937 178.184 176.300 -0.088 0.000 0.976 876 D CA 1.504 55.452 54.000 -0.086 0.000 0.853 876 D CB -0.302 40.459 40.800 -0.064 0.000 0.939 876 D HN 0.510 nan 8.370 nan 0.000 0.481 877 D N 0.155 120.520 120.400 -0.059 0.000 2.123 877 D HA -0.045 4.599 4.640 0.008 0.000 0.200 877 D C 2.320 178.589 176.300 -0.052 0.000 0.976 877 D CA 0.375 54.346 54.000 -0.048 0.000 0.831 877 D CB -0.016 40.767 40.800 -0.029 0.000 0.974 877 D HN 0.265 nan 8.370 nan 0.000 0.469 878 I N 1.031 121.574 120.570 -0.046 0.000 2.226 878 I HA -0.216 3.959 4.170 0.008 0.000 0.245 878 I C 2.485 178.554 176.117 -0.080 0.000 1.100 878 I CA 0.758 62.037 61.300 -0.035 0.000 1.374 878 I CB -0.139 37.861 38.000 -0.000 0.000 1.057 878 I HN -0.061 nan 8.210 nan 0.000 0.413 879 I N 0.669 121.139 120.570 -0.167 0.000 2.179 879 I HA -0.290 3.885 4.170 0.008 0.000 0.242 879 I C 2.782 178.688 176.117 -0.352 0.000 1.088 879 I CA 1.370 62.438 61.300 -0.387 0.000 1.357 879 I CB -0.548 37.105 38.000 -0.579 0.000 1.051 879 I HN 0.199 nan 8.210 nan 0.000 0.409 880 A N 0.362 123.052 122.820 -0.218 0.000 1.902 880 A HA -0.288 4.037 4.320 0.008 0.000 0.217 880 A C 2.003 179.550 177.584 -0.061 0.000 1.181 880 A CA 2.220 54.179 52.037 -0.129 0.000 0.623 880 A CB -0.668 18.280 19.000 -0.086 0.000 0.818 880 A HN 0.415 nan 8.150 nan 0.000 0.443 881 D N -0.042 120.331 120.400 -0.045 0.000 2.104 881 D HA -0.134 4.511 4.640 0.008 0.000 0.194 881 D C 1.844 178.156 176.300 0.020 0.000 0.994 881 D CA 1.363 55.360 54.000 -0.004 0.000 0.830 881 D CB -0.225 40.576 40.800 0.001 0.000 0.959 881 D HN 0.430 nan 8.370 nan 0.000 0.452 882 L N 0.001 121.234 121.223 0.017 0.000 2.056 882 L HA -0.104 4.241 4.340 0.008 0.000 0.207 882 L C 2.612 179.548 176.870 0.109 0.000 1.078 882 L CA 1.062 55.944 54.840 0.071 0.000 0.749 882 L CB -0.427 41.699 42.059 0.112 0.000 0.901 882 L HN 0.036 nan 8.230 nan 0.000 0.433 883 K N -0.138 120.331 120.400 0.116 0.000 2.057 883 K HA -0.254 4.071 4.320 0.008 0.000 0.207 883 K C 2.281 178.960 176.600 0.132 0.000 1.049 883 K CA 1.354 57.770 56.287 0.215 0.000 0.931 883 K CB -0.126 32.454 32.500 0.133 0.000 0.714 883 K HN 0.182 nan 8.250 nan 0.000 0.440 884 Q N 0.906 120.747 119.800 0.069 0.000 2.062 884 Q HA -0.220 4.125 4.340 0.008 0.000 0.209 884 Q C 1.828 177.861 176.000 0.055 0.000 0.996 884 Q CA 2.383 58.217 55.803 0.052 0.000 0.859 884 Q CB -0.395 28.364 28.738 0.035 0.000 0.920 884 Q HN 0.419 nan 8.270 nan 0.000 0.415 885 A N 0.747 123.605 122.820 0.062 0.000 1.898 885 A HA -0.069 4.256 4.320 0.008 0.000 0.216 885 A C 2.353 179.962 177.584 0.042 0.000 1.181 885 A CA 1.199 53.274 52.037 0.063 0.000 0.620 885 A CB -0.703 18.353 19.000 0.093 0.000 0.819 885 A HN 0.438 nan 8.150 nan 0.000 0.442 886 L N -0.808 120.442 121.223 0.045 0.000 2.353 886 L HA -0.138 4.207 4.340 0.008 0.000 0.220 886 L C 2.240 179.168 176.870 0.097 0.000 1.133 886 L CA 1.172 56.036 54.840 0.040 0.000 0.798 886 L CB -0.348 41.648 42.059 -0.104 0.000 0.922 886 L HN 0.373 nan 8.230 nan 0.000 0.445 887 E N -0.360 119.891 120.200 0.085 0.000 2.371 887 E HA 0.053 4.408 4.350 0.008 0.000 0.194 887 E C 0.861 177.470 176.600 0.016 0.000 1.012 887 E CA 0.093 56.533 56.400 0.067 0.000 0.860 887 E CB 0.242 29.980 29.700 0.063 0.000 0.811 887 E HN 0.333 nan 8.360 nan 0.000 0.502 888 L N 0.000 121.211 121.223 -0.021 0.000 2.949 888 L HA 0.000 4.345 4.340 0.008 0.000 0.249 888 L CA 0.000 54.791 54.840 -0.081 0.000 0.813 888 L CB 0.000 41.942 42.059 -0.196 0.000 0.961 888 L HN 0.000 nan 8.230 nan 0.000 0.502