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 3aen_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 0.000 177.583 177.584 -0.002 0.000 1.274 503 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 503 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 504 Q N 1.349 121.147 119.800 -0.004 0.000 2.286 504 Q HA 0.195 4.539 4.340 0.007 0.000 0.290 504 Q C -0.447 175.554 176.000 0.002 0.000 1.049 504 Q CA 0.292 56.094 55.803 -0.003 0.000 0.923 504 Q CB 0.273 29.007 28.738 -0.007 0.000 1.183 504 Q HN 0.447 nan 8.270 nan 0.000 0.383 505 D N 2.652 123.057 120.400 0.007 0.000 2.362 505 D HA -0.051 4.593 4.640 0.007 0.000 0.242 505 D C 1.007 177.313 176.300 0.009 0.000 1.132 505 D CA -0.312 53.693 54.000 0.009 0.000 0.907 505 D CB 0.671 41.480 40.800 0.014 0.000 1.195 505 D HN 0.605 nan 8.370 nan 0.000 0.429 506 I N 2.350 122.919 120.570 -0.000 0.000 2.194 506 I HA -0.277 3.898 4.170 0.007 0.000 0.246 506 I C 2.163 178.277 176.117 -0.004 0.000 1.093 506 I CA 2.246 63.538 61.300 -0.012 0.000 1.355 506 I CB -0.881 37.099 38.000 -0.033 0.000 1.046 506 I HN 0.764 nan 8.210 nan 0.000 0.413 507 T N -2.872 111.685 114.554 0.005 0.000 2.665 507 T HA -0.237 4.117 4.350 0.007 0.000 0.268 507 T C 1.877 176.605 174.700 0.046 0.000 1.035 507 T CA 2.330 64.440 62.100 0.018 0.000 1.151 507 T CB -1.522 67.360 68.868 0.024 0.000 0.862 507 T HN 0.381 nan 8.240 nan 0.000 0.438 508 T N 1.632 116.225 114.554 0.065 0.000 2.777 508 T HA -0.073 4.281 4.350 0.007 0.000 0.266 508 T C 2.295 177.084 174.700 0.148 0.000 1.040 508 T CA 1.732 63.909 62.100 0.128 0.000 1.141 508 T CB -0.973 67.940 68.868 0.076 0.000 0.868 508 T HN 0.526 nan 8.240 nan 0.000 0.444 509 T N 2.697 117.293 114.554 0.069 0.000 2.684 509 T HA -0.009 4.346 4.350 0.007 0.000 0.267 509 T C 1.968 176.686 174.700 0.029 0.000 1.036 509 T CA 1.032 63.160 62.100 0.046 0.000 1.148 509 T CB -0.532 68.340 68.868 0.007 0.000 0.863 509 T HN 0.265 nan 8.240 nan 0.000 0.436 510 L N 0.294 121.519 121.223 0.004 0.000 2.141 510 L HA 0.016 4.360 4.340 0.007 0.000 0.209 510 L C 2.302 179.147 176.870 -0.042 0.000 1.094 510 L CA 0.927 55.752 54.840 -0.025 0.000 0.763 510 L CB -0.531 41.509 42.059 -0.031 0.000 0.908 510 L HN 0.251 nan 8.230 nan 0.000 0.437 511 L N -1.403 119.800 121.223 -0.034 0.000 2.395 511 L HA -0.081 4.264 4.340 0.007 0.000 0.218 511 L C 0.343 176.973 176.870 -0.401 0.000 1.130 511 L CA 0.545 55.288 54.840 -0.162 0.000 0.826 511 L CB -0.156 41.837 42.059 -0.111 0.000 0.941 511 L HN 0.299 nan 8.230 nan 0.000 0.451 512 H N -1.334 117.741 119.070 0.007 0.000 2.439 512 H HA 0.251 4.810 4.556 0.005 0.000 0.230 512 H C -2.274 173.045 175.328 -0.015 0.000 1.420 512 H CA -1.690 54.366 56.048 0.013 0.000 1.305 512 H CB 0.085 29.862 29.762 0.026 0.000 1.667 512 H HN -0.021 nan 8.280 nan 0.000 0.515 513 P HA 0.013 nan 4.420 nan 0.000 0.268 513 P C -0.052 177.230 177.300 -0.029 0.000 1.208 513 P CA -0.229 62.853 63.100 -0.030 0.000 0.777 513 P CB 1.040 32.695 31.700 -0.075 0.000 0.875 514 K N 1.114 121.489 120.400 -0.042 0.000 2.355 514 K HA 0.532 4.856 4.320 0.007 0.000 0.270 514 K C 0.520 177.077 176.600 -0.071 0.000 1.003 514 K CA 0.587 56.846 56.287 -0.048 0.000 0.957 514 K CB 0.079 32.553 32.500 -0.043 0.000 0.939 514 K HN 0.835 nan 8.250 nan 0.000 0.482 515 G N 1.696 110.454 108.800 -0.068 0.000 2.375 515 G HA2 -0.074 3.890 3.960 0.007 0.000 0.663 515 G HA3 -0.074 3.890 3.960 0.007 0.000 0.663 515 G C -1.695 173.152 174.900 -0.089 0.000 1.391 515 G CA -1.083 43.981 45.100 -0.060 0.000 0.949 515 G HN 0.506 nan 8.290 nan 0.000 0.646 516 D N 0.509 120.890 120.400 -0.032 0.000 2.341 516 D HA 0.379 5.024 4.640 0.007 0.000 0.245 516 D C 0.845 177.133 176.300 -0.020 0.000 1.106 516 D CA 0.330 54.304 54.000 -0.043 0.000 0.905 516 D CB 0.515 41.330 40.800 0.024 0.000 1.202 516 D HN 0.456 nan 8.370 nan 0.000 0.426 517 H N -0.618 118.492 119.070 0.066 0.000 2.771 517 H HA 0.194 4.754 4.556 0.007 0.000 0.364 517 H C -0.073 175.262 175.328 0.011 0.000 1.133 517 H CA -0.257 55.822 56.048 0.051 0.000 1.423 517 H CB 0.709 30.466 29.762 -0.008 0.000 1.425 517 H HN -0.027 nan 8.280 nan 0.000 0.606 518 V N 4.742 124.712 119.914 0.094 0.000 2.383 518 V HA -0.022 4.103 4.120 0.007 0.000 0.275 518 V C 0.845 176.968 176.094 0.048 0.000 1.036 518 V CA -0.413 61.910 62.300 0.038 0.000 0.889 518 V CB 0.914 32.702 31.823 -0.058 0.000 0.985 518 V HN 0.797 nan 8.190 nan 0.000 0.459 519 L N 5.660 126.935 121.223 0.086 0.000 3.858 519 L HA -0.298 4.047 4.340 0.007 0.000 0.425 519 L C 1.091 178.092 176.870 0.218 0.000 1.177 519 L CA 0.780 55.700 54.840 0.134 0.000 0.943 519 L CB -1.449 40.647 42.059 0.061 0.000 1.861 519 L HN 1.117 nan 8.230 nan 0.000 0.985 520 H N -2.430 116.672 119.070 0.054 0.000 3.366 520 H HA -0.171 4.389 4.556 0.007 0.000 0.233 520 H C 1.104 176.409 175.328 -0.038 0.000 1.102 520 H CA 1.188 57.245 56.048 0.015 0.000 1.184 520 H CB -1.018 28.743 29.762 -0.002 0.000 1.216 520 H HN 0.519 nan 8.280 nan 0.000 0.317 521 S N -0.357 115.388 115.700 0.073 0.000 2.537 521 S HA -0.050 4.425 4.470 0.007 0.000 0.286 521 S C 1.581 176.207 174.600 0.044 0.000 1.299 521 S CA 0.224 58.450 58.200 0.043 0.000 1.067 521 S CB 0.622 63.823 63.200 0.002 0.000 0.864 521 S HN 0.563 nan 8.310 nan 0.000 0.494 522 H N 3.935 122.975 119.070 -0.051 0.000 2.333 522 H HA 0.113 4.673 4.556 0.006 0.000 0.302 522 H C 0.935 176.317 175.328 0.090 0.000 1.075 522 H CA 1.049 57.068 56.048 -0.048 0.000 1.348 522 H CB -0.216 29.524 29.762 -0.036 0.000 1.393 522 H HN 0.729 nan 8.280 nan 0.000 0.509 523 A N 0.591 123.419 122.820 0.014 0.000 2.354 523 A HA 0.165 4.490 4.320 0.007 0.000 0.269 523 A C -1.069 176.598 177.584 0.138 0.000 1.109 523 A CA -0.343 51.715 52.037 0.035 0.000 0.800 523 A CB -0.198 18.877 19.000 0.125 0.000 1.045 523 A HN 0.519 nan 8.150 nan 0.000 0.489 524 Y N 3.381 123.747 120.300 0.111 0.000 2.496 524 Y HA 0.341 4.895 4.550 0.007 0.000 0.334 524 Y C -1.861 174.158 175.900 0.198 0.000 1.080 524 Y CA -1.371 56.828 58.100 0.166 0.000 1.355 524 Y CB 0.351 38.902 38.460 0.151 0.000 1.193 524 Y HN 0.509 nan 8.280 nan 0.000 0.523 525 P HA 0.055 nan 4.420 nan 0.000 0.268 525 P C -0.787 176.507 177.300 -0.010 0.000 1.208 525 P CA 0.226 63.205 63.100 -0.201 0.000 0.777 525 P CB 0.576 31.974 31.700 -0.503 0.000 0.875 526 I N 2.110 122.588 120.570 -0.153 0.000 2.301 526 I HA 0.162 4.336 4.170 0.007 0.000 0.292 526 I C 0.114 176.141 176.117 -0.149 0.000 1.046 526 I CA -0.251 61.008 61.300 -0.068 0.000 1.282 526 I CB -0.184 37.666 38.000 -0.251 0.000 1.409 526 I HN 0.218 nan 8.210 nan 0.000 0.484 527 F N 4.932 124.887 119.950 0.009 0.000 2.605 527 F HA 0.147 4.678 4.527 0.007 0.000 0.352 527 F C 1.081 176.843 175.800 -0.063 0.000 1.236 527 F CA -0.391 57.594 58.000 -0.025 0.000 1.267 527 F CB 0.152 39.183 39.000 0.051 0.000 1.632 527 F HN 0.476 nan 8.300 nan 0.000 0.639 528 Q N 2.574 122.352 119.800 -0.037 0.000 2.837 528 Q HA 0.149 4.494 4.340 0.007 0.000 0.235 528 Q C -0.276 175.668 176.000 -0.093 0.000 1.348 528 Q CA 0.129 55.895 55.803 -0.062 0.000 0.990 528 Q CB 0.141 28.818 28.738 -0.101 0.000 1.570 528 Q HN 0.430 nan 8.270 nan 0.000 0.575 529 T N -0.308 114.190 114.554 -0.093 0.000 2.900 529 T HA 0.437 4.792 4.350 0.007 0.000 0.303 529 T C 0.684 175.264 174.700 -0.199 0.000 1.142 529 T CA 0.055 62.043 62.100 -0.186 0.000 1.007 529 T CB 1.201 69.867 68.868 -0.336 0.000 1.156 529 T HN 0.452 nan 8.240 nan 0.000 0.490 530 S N 2.137 117.716 115.700 -0.202 0.000 2.387 530 S HA 0.211 4.685 4.470 0.007 0.000 0.221 530 S C 1.052 175.501 174.600 -0.252 0.000 1.041 530 S CA 0.389 58.438 58.200 -0.251 0.000 0.959 530 S CB -0.213 62.914 63.200 -0.122 0.000 0.843 530 S HN 0.719 nan 8.310 nan 0.000 0.488 531 T N 0.420 114.881 114.554 -0.155 0.000 2.940 531 T HA 0.699 5.053 4.350 0.007 0.000 0.288 531 T C -1.838 172.650 174.700 -0.353 0.000 1.045 531 T CA -0.816 61.293 62.100 0.014 0.000 1.018 531 T CB 0.858 69.823 68.868 0.162 0.000 1.151 531 T HN 0.177 nan 8.240 nan 0.000 0.529 532 F N 0.591 120.504 119.950 -0.062 0.000 2.546 532 F HA 0.555 5.086 4.527 0.007 0.000 0.320 532 F C 0.381 175.997 175.800 -0.307 0.000 1.076 532 F CA -0.808 57.124 58.000 -0.113 0.000 0.928 532 F CB 1.220 40.197 39.000 -0.039 0.000 1.189 532 F HN 0.519 nan 8.300 nan 0.000 0.465 533 C N 2.157 121.421 119.300 -0.060 0.000 2.459 533 C HA 0.535 5.000 4.460 0.007 0.000 0.374 533 C C -0.336 174.614 174.990 -0.068 0.000 1.241 533 C CA -0.651 58.289 59.018 -0.131 0.000 2.352 533 C CB -0.266 27.474 27.740 -0.001 0.000 2.490 533 C HN 0.419 nan 8.230 nan 0.000 0.583 534 F N 1.211 121.237 119.950 0.126 0.000 2.492 534 F HA 0.304 4.835 4.527 0.007 0.000 0.327 534 F C 1.305 177.155 175.800 0.083 0.000 1.079 534 F CA -0.867 57.198 58.000 0.108 0.000 0.967 534 F CB 0.666 39.733 39.000 0.111 0.000 1.169 534 F HN 0.572 nan 8.300 nan 0.000 0.472 535 D N 0.230 120.804 120.400 0.289 0.000 2.224 535 D HA -0.020 4.624 4.640 0.007 0.000 0.205 535 D C 0.488 176.869 176.300 0.135 0.000 0.965 535 D CA 1.164 55.263 54.000 0.166 0.000 0.852 535 D CB 0.256 41.129 40.800 0.122 0.000 0.947 535 D HN 0.430 nan 8.370 nan 0.000 0.494 536 S N -2.611 113.172 115.700 0.138 0.000 2.595 536 S HA 0.192 4.666 4.470 0.007 0.000 0.270 536 S C 0.684 175.315 174.600 0.052 0.000 1.145 536 S CA -0.617 57.632 58.200 0.083 0.000 0.825 536 S CB 1.339 64.567 63.200 0.046 0.000 1.107 536 S HN -0.144 nan 8.310 nan 0.000 0.461 537 T N 1.240 115.813 114.554 0.032 0.000 2.720 537 T HA -0.164 4.191 4.350 0.007 0.000 0.268 537 T C 1.742 176.401 174.700 -0.069 0.000 1.037 537 T CA 2.284 64.380 62.100 -0.006 0.000 1.144 537 T CB -0.527 68.342 68.868 0.003 0.000 0.864 537 T HN 0.662 nan 8.240 nan 0.000 0.444 538 Q N 0.927 120.698 119.800 -0.048 0.000 2.079 538 Q HA -0.072 4.272 4.340 0.007 0.000 0.200 538 Q C 2.382 178.326 176.000 -0.093 0.000 0.974 538 Q CA 1.459 57.227 55.803 -0.057 0.000 0.840 538 Q CB -0.424 28.296 28.738 -0.029 0.000 0.898 538 Q HN 0.468 nan 8.270 nan 0.000 0.430 539 Q N -0.822 118.923 119.800 -0.093 0.000 2.084 539 Q HA -0.130 4.215 4.340 0.007 0.000 0.202 539 Q C 1.807 177.623 176.000 -0.306 0.000 0.978 539 Q CA 1.777 57.511 55.803 -0.114 0.000 0.844 539 Q CB -0.508 28.218 28.738 -0.020 0.000 0.898 539 Q HN 0.525 nan 8.270 nan 0.000 0.426 540 G N 0.421 108.846 108.800 -0.625 0.000 2.421 540 G HA2 -0.218 3.747 3.960 0.007 0.000 0.216 540 G HA3 -0.218 3.747 3.960 0.007 0.000 0.216 540 G C 1.535 176.154 174.900 -0.469 0.000 1.171 540 G CA 1.271 45.525 45.100 -1.409 0.000 0.775 540 G HN 0.510 nan 8.290 nan 0.000 0.543 541 A N 0.985 123.664 122.820 -0.234 0.000 1.940 541 A HA -0.072 4.252 4.320 0.007 0.000 0.219 541 A C 2.097 179.668 177.584 -0.021 0.000 1.176 541 A CA 2.188 54.186 52.037 -0.065 0.000 0.631 541 A CB -0.431 18.527 19.000 -0.070 0.000 0.814 541 A HN 0.291 nan 8.150 nan 0.000 0.446 542 D N 0.069 120.424 120.400 -0.074 0.000 2.117 542 D HA -0.111 4.534 4.640 0.007 0.000 0.197 542 D C 1.958 178.228 176.300 -0.049 0.000 0.987 542 D CA 0.980 54.950 54.000 -0.049 0.000 0.829 542 D CB -0.356 40.409 40.800 -0.057 0.000 0.961 542 D HN 0.446 nan 8.370 nan 0.000 0.460 543 L N -0.449 120.713 121.223 -0.102 0.000 2.046 543 L HA -0.152 4.193 4.340 0.007 0.000 0.208 543 L C 2.344 179.142 176.870 -0.121 0.000 1.077 543 L CA 0.817 55.580 54.840 -0.128 0.000 0.747 543 L CB -0.416 41.546 42.059 -0.161 0.000 0.896 543 L HN -0.013 nan 8.230 nan 0.000 0.432 544 F N -0.470 119.432 119.950 -0.079 0.000 2.269 544 F HA -0.194 4.338 4.527 0.008 0.000 0.301 544 F C 2.309 178.098 175.800 -0.019 0.000 1.082 544 F CA 1.153 59.136 58.000 -0.029 0.000 1.360 544 F CB -0.214 38.767 39.000 -0.032 0.000 1.041 544 F HN 0.054 nan 8.300 nan 0.000 0.512 545 M N -0.893 118.779 119.600 0.120 0.000 2.495 545 M HA 0.234 4.719 4.480 0.007 0.000 0.237 545 M C 1.431 177.748 176.300 0.027 0.000 1.131 545 M CA 0.695 56.036 55.300 0.068 0.000 1.032 545 M CB -0.023 32.601 32.600 0.040 0.000 1.513 545 M HN 0.217 nan 8.290 nan 0.000 0.488 546 G N 1.484 110.283 108.800 -0.002 0.000 2.147 546 G HA2 -0.221 3.743 3.960 0.007 0.000 0.244 546 G HA3 -0.221 3.743 3.960 0.007 0.000 0.244 546 G C -0.010 174.869 174.900 -0.035 0.000 1.005 546 G CA -0.043 45.041 45.100 -0.027 0.000 0.713 546 G HN 0.355 nan 8.290 nan 0.000 0.515 547 K N 0.884 121.263 120.400 -0.036 0.000 2.235 547 K HA 0.629 4.954 4.320 0.007 0.000 0.266 547 K C 0.741 177.312 176.600 -0.048 0.000 0.980 547 K CA 0.805 57.071 56.287 -0.034 0.000 0.849 547 K CB 0.881 33.367 32.500 -0.023 0.000 1.098 547 K HN 1.717 nan 8.250 nan 0.000 0.445 548 G N 3.160 111.933 108.800 -0.046 0.000 2.757 548 G HA2 -0.152 3.812 3.960 0.007 0.000 0.638 548 G HA3 -0.152 3.812 3.960 0.007 0.000 0.638 548 G C -1.273 173.585 174.900 -0.071 0.000 1.344 548 G CA -0.693 44.378 45.100 -0.048 0.000 0.855 548 G HN 0.531 nan 8.290 nan 0.000 0.537 549 E N 0.246 120.405 120.200 -0.068 0.000 2.195 549 E HA 0.734 5.089 4.350 0.007 0.000 0.271 549 E C 0.603 177.134 176.600 -0.116 0.000 0.923 549 E CA 0.477 56.816 56.400 -0.102 0.000 0.790 549 E CB 1.489 31.148 29.700 -0.067 0.000 1.155 549 E HN 2.061 nan 8.360 nan 0.000 0.402 550 G N 1.756 110.412 108.800 -0.240 0.000 2.369 550 G HA2 0.159 4.123 3.960 0.007 0.000 0.293 550 G HA3 0.159 4.123 3.960 0.007 0.000 0.293 550 G C -1.652 172.899 174.900 -0.581 0.000 1.301 550 G CA -0.968 43.986 45.100 -0.243 0.000 0.913 550 G HN 0.501 nan 8.290 nan 0.000 0.540 551 H N -1.557 117.330 119.070 -0.305 0.000 2.797 551 H HA 0.782 5.343 4.556 0.007 0.000 0.372 551 H C 0.937 176.069 175.328 -0.327 0.000 1.168 551 H CA -0.628 55.059 56.048 -0.601 0.000 1.163 551 H CB 2.222 31.072 29.762 -1.519 0.000 1.778 551 H HN 0.371 nan 8.280 nan 0.000 0.551 552 I N -0.654 119.836 120.570 -0.133 0.000 3.878 552 I HA 0.171 4.345 4.170 0.007 0.000 0.273 552 I C -0.986 175.355 176.117 0.373 0.000 1.165 552 I CA 0.034 61.405 61.300 0.119 0.000 1.360 552 I CB 0.954 38.891 38.000 -0.106 0.000 1.539 552 I HN 0.363 nan 8.210 nan 0.000 0.447 553 Y N -0.138 120.259 120.300 0.162 0.000 2.424 553 Y HA 0.238 4.793 4.550 0.008 0.000 0.323 553 Y C 0.682 176.700 175.900 0.198 0.000 1.174 553 Y CA -0.942 57.300 58.100 0.236 0.000 1.060 553 Y CB 1.566 40.099 38.460 0.121 0.000 1.314 553 Y HN -0.140 nan 8.280 nan 0.000 0.439 554 S N 3.463 119.030 115.700 -0.222 0.000 2.383 554 S HA -0.200 4.275 4.470 0.007 0.000 0.229 554 S C 1.920 176.442 174.600 -0.130 0.000 1.030 554 S CA 1.795 59.925 58.200 -0.116 0.000 1.002 554 S CB -0.195 62.934 63.200 -0.119 0.000 0.829 554 S HN 0.747 nan 8.310 nan 0.000 0.467 555 R N 0.916 121.296 120.500 -0.200 0.000 2.105 555 R HA -0.059 4.286 4.340 0.007 0.000 0.239 555 R C 1.948 178.271 176.300 0.038 0.000 1.135 555 R CA 1.232 57.331 56.100 -0.001 0.000 0.967 555 R CB -0.298 30.087 30.300 0.141 0.000 0.861 555 R HN 0.385 nan 8.270 nan 0.000 0.442 556 L N -1.256 120.020 121.223 0.089 0.000 2.131 556 L HA 0.191 4.535 4.340 0.007 0.000 0.206 556 L C 0.932 177.791 176.870 -0.017 0.000 1.087 556 L CA 0.596 55.452 54.840 0.026 0.000 0.767 556 L CB 0.014 42.083 42.059 0.016 0.000 0.917 556 L HN 0.365 nan 8.230 nan 0.000 0.441 557 G N -0.061 108.734 108.800 -0.008 0.000 2.476 557 G HA2 0.121 4.085 3.960 0.007 0.000 0.309 557 G HA3 0.121 4.085 3.960 0.007 0.000 0.309 557 G C -1.982 172.926 174.900 0.014 0.000 1.575 557 G CA -0.574 44.525 45.100 -0.002 0.000 0.913 557 G HN -0.060 nan 8.290 nan 0.000 0.623 558 N N 2.811 121.502 118.700 -0.014 0.000 2.314 558 N HA 0.471 5.215 4.740 0.007 0.000 0.294 558 N C -2.015 173.410 175.510 -0.142 0.000 1.029 558 N CA -1.927 51.094 53.050 -0.050 0.000 0.845 558 N CB 3.516 42.026 38.487 0.038 0.000 1.321 558 N HN 0.043 nan 8.380 nan 0.000 0.481 559 P HA -0.041 nan 4.420 nan 0.000 0.217 559 P C 1.021 178.302 177.300 -0.031 0.000 1.150 559 P CA 1.446 64.340 63.100 -0.344 0.000 0.832 559 P CB 0.322 31.523 31.700 -0.831 0.000 0.787 560 T N -0.795 113.874 114.554 0.190 0.000 2.777 560 T HA -0.084 4.271 4.350 0.007 0.000 0.266 560 T C 1.847 176.610 174.700 0.106 0.000 1.040 560 T CA 1.203 63.472 62.100 0.283 0.000 1.141 560 T CB -1.032 68.078 68.868 0.404 0.000 0.868 560 T HN -0.111 nan 8.240 nan 0.000 0.444 561 V N 1.827 121.791 119.914 0.084 0.000 2.295 561 V HA -0.199 3.926 4.120 0.007 0.000 0.246 561 V C 2.450 178.576 176.094 0.052 0.000 1.049 561 V CA 1.752 64.100 62.300 0.079 0.000 1.024 561 V CB -0.716 31.132 31.823 0.041 0.000 0.648 561 V HN 0.558 nan 8.190 nan 0.000 0.447 562 E N -0.273 119.916 120.200 -0.019 0.000 2.160 562 E HA -0.288 4.067 4.350 0.007 0.000 0.195 562 E C 2.289 178.822 176.600 -0.112 0.000 0.991 562 E CA 1.238 57.604 56.400 -0.058 0.000 0.810 562 E CB -0.199 29.473 29.700 -0.048 0.000 0.742 562 E HN 0.598 nan 8.360 nan 0.000 0.466 563 Q N 0.236 119.924 119.800 -0.187 0.000 2.084 563 Q HA -0.191 4.153 4.340 0.007 0.000 0.202 563 Q C 2.023 177.951 176.000 -0.119 0.000 0.978 563 Q CA 1.284 56.922 55.803 -0.275 0.000 0.844 563 Q CB -0.132 28.244 28.738 -0.602 0.000 0.898 563 Q HN 0.355 nan 8.270 nan 0.000 0.426 564 F N 1.486 121.349 119.950 -0.144 0.000 2.146 564 F HA -0.162 4.369 4.527 0.006 0.000 0.298 564 F C 1.917 177.672 175.800 -0.074 0.000 1.096 564 F CA 1.611 59.554 58.000 -0.094 0.000 1.275 564 F CB 0.051 39.015 39.000 -0.060 0.000 1.008 564 F HN 0.115 nan 8.300 nan 0.000 0.480 565 E N 0.272 120.346 120.200 -0.211 0.000 2.097 565 E HA -0.267 4.087 4.350 0.007 0.000 0.196 565 E C 2.029 178.476 176.600 -0.257 0.000 1.000 565 E CA 1.872 58.114 56.400 -0.263 0.000 0.804 565 E CB -0.294 29.344 29.700 -0.104 0.000 0.740 565 E HN 0.616 nan 8.360 nan 0.000 0.454 566 E N 0.350 120.433 120.200 -0.195 0.000 2.077 566 E HA -0.188 4.167 4.350 0.007 0.000 0.193 566 E C 2.119 178.611 176.600 -0.181 0.000 0.989 566 E CA 1.014 57.318 56.400 -0.159 0.000 0.800 566 E CB -0.096 29.524 29.700 -0.134 0.000 0.746 566 E HN 0.277 nan 8.360 nan 0.000 0.452 567 M N 0.322 119.785 119.600 -0.230 0.000 2.080 567 M HA -0.192 4.292 4.480 0.007 0.000 0.260 567 M C 2.425 178.571 176.300 -0.257 0.000 1.068 567 M CA 1.330 56.498 55.300 -0.221 0.000 1.109 567 M CB -0.223 32.247 32.600 -0.217 0.000 1.342 567 M HN 0.030 nan 8.290 nan 0.000 0.405 568 V N -0.651 119.021 119.914 -0.404 0.000 2.358 568 V HA -0.302 3.823 4.120 0.007 0.000 0.246 568 V C 2.434 178.417 176.094 -0.185 0.000 1.047 568 V CA 1.765 63.865 62.300 -0.334 0.000 1.035 568 V CB -0.697 30.859 31.823 -0.445 0.000 0.658 568 V HN 0.693 nan 8.190 nan 0.000 0.452 569 C N 1.065 120.266 119.300 -0.165 0.000 2.413 569 C HA -0.183 4.282 4.460 0.007 0.000 0.276 569 C C 3.365 178.309 174.990 -0.077 0.000 1.248 569 C CA 1.657 60.619 59.018 -0.094 0.000 1.742 569 C CB -1.115 26.575 27.740 -0.083 0.000 2.017 569 C HN 0.791 nan 8.230 nan 0.000 0.481 570 S N 0.409 116.054 115.700 -0.091 0.000 2.356 570 S HA -0.205 4.270 4.470 0.007 0.000 0.223 570 S C 1.914 176.477 174.600 -0.061 0.000 1.032 570 S CA 1.829 59.988 58.200 -0.068 0.000 1.005 570 S CB -0.909 62.250 63.200 -0.067 0.000 0.867 570 S HN 0.739 nan 8.310 nan 0.000 0.449 571 I N 1.446 121.970 120.570 -0.078 0.000 2.439 571 I HA -0.091 4.083 4.170 0.007 0.000 0.251 571 I C 2.145 178.235 176.117 -0.046 0.000 1.139 571 I CA 1.364 62.623 61.300 -0.069 0.000 1.438 571 I CB -0.137 37.806 38.000 -0.094 0.000 1.085 571 I HN 0.261 nan 8.210 nan 0.000 0.427 572 E N 0.919 121.097 120.200 -0.038 0.000 2.358 572 E HA -0.026 4.329 4.350 0.007 0.000 0.195 572 E C 1.412 178.010 176.600 -0.004 0.000 1.010 572 E CA 0.829 57.227 56.400 -0.003 0.000 0.856 572 E CB -0.182 29.529 29.700 0.018 0.000 0.795 572 E HN 0.631 nan 8.360 nan 0.000 0.504 573 G N 1.705 110.495 108.800 -0.016 0.000 2.273 573 G HA2 -0.267 3.698 3.960 0.007 0.000 0.280 573 G HA3 -0.267 3.698 3.960 0.007 0.000 0.280 573 G C 0.339 175.234 174.900 -0.009 0.000 1.047 573 G CA 0.429 45.520 45.100 -0.014 0.000 0.869 573 G HN 0.492 nan 8.290 nan 0.000 0.502 574 A N -0.779 122.036 122.820 -0.009 0.000 2.252 574 A HA 0.942 5.267 4.320 0.007 0.000 0.305 574 A C 1.615 179.198 177.584 -0.001 0.000 1.097 574 A CA 0.558 52.596 52.037 0.002 0.000 0.849 574 A CB 0.735 19.741 19.000 0.011 0.000 1.142 574 A HN 1.658 nan 8.150 nan 0.000 0.499 575 A N -0.232 122.593 122.820 0.009 0.000 1.968 575 A HA 0.458 4.782 4.320 0.007 0.000 0.217 575 A C 1.145 178.733 177.584 0.006 0.000 1.169 575 A CA 1.687 53.729 52.037 0.009 0.000 0.638 575 A CB -0.495 18.517 19.000 0.020 0.000 0.812 575 A HN 2.185 nan 8.150 nan 0.000 0.446 576 G N -2.734 106.075 108.800 0.014 0.000 2.547 576 G HA2 0.499 4.463 3.960 0.007 0.000 0.291 576 G HA3 0.499 4.463 3.960 0.007 0.000 0.291 576 G C -1.224 173.687 174.900 0.020 0.000 1.471 576 G CA 0.140 45.244 45.100 0.007 0.000 0.798 576 G HN 0.347 nan 8.290 nan 0.000 0.504 577 S N -1.291 114.409 115.700 0.001 0.000 2.570 577 S HA 0.902 5.376 4.470 0.007 0.000 0.286 577 S C -0.383 174.220 174.600 0.005 0.000 1.099 577 S CA -0.143 58.065 58.200 0.015 0.000 0.913 577 S CB 1.931 65.104 63.200 -0.045 0.000 1.085 577 S HN 1.770 nan 8.310 nan 0.000 0.480 578 A N 1.093 123.940 122.820 0.044 0.000 2.374 578 A HA 0.863 5.188 4.320 0.007 0.000 0.305 578 A C -0.417 177.071 177.584 -0.161 0.000 1.053 578 A CA -0.682 51.298 52.037 -0.094 0.000 0.726 578 A CB 1.031 19.982 19.000 -0.082 0.000 1.229 578 A HN 1.070 nan 8.150 nan 0.000 0.431 579 A N 1.602 124.270 122.820 -0.253 0.000 2.303 579 A HA 0.919 5.243 4.320 0.007 0.000 0.317 579 A C -0.808 176.492 177.584 -0.473 0.000 1.149 579 A CA -0.214 51.768 52.037 -0.092 0.000 0.822 579 A CB 0.255 19.353 19.000 0.163 0.000 1.131 579 A HN 0.785 nan 8.150 nan 0.000 0.493 580 F N -0.584 119.447 119.950 0.135 0.000 2.650 580 F HA 0.534 5.065 4.527 0.007 0.000 0.320 580 F C 1.508 177.353 175.800 0.074 0.000 1.091 580 F CA -0.073 57.988 58.000 0.101 0.000 0.962 580 F CB 1.742 40.809 39.000 0.111 0.000 1.363 580 F HN 0.616 nan 8.300 nan 0.000 0.482 581 G N -0.267 108.696 108.800 0.272 0.000 2.509 581 G HA2 0.257 4.221 3.960 0.007 0.000 0.218 581 G HA3 0.257 4.221 3.960 0.007 0.000 0.218 581 G C -0.138 174.842 174.900 0.133 0.000 1.124 581 G CA 0.983 46.174 45.100 0.152 0.000 0.776 581 G HN 0.690 nan 8.290 nan 0.000 0.547 582 S N -3.757 112.046 115.700 0.173 0.000 2.611 582 S HA 0.484 4.958 4.470 0.007 0.000 0.270 582 S C 0.998 175.667 174.600 0.114 0.000 1.131 582 S CA 0.206 58.474 58.200 0.113 0.000 0.826 582 S CB 0.939 64.185 63.200 0.076 0.000 1.095 582 S HN 0.486 nan 8.310 nan 0.000 0.461 583 G N 0.888 109.735 108.800 0.079 0.000 2.469 583 G HA2 -0.177 3.788 3.960 0.007 0.000 0.219 583 G HA3 -0.177 3.788 3.960 0.007 0.000 0.219 583 G C 1.139 176.052 174.900 0.023 0.000 1.150 583 G CA 1.355 46.490 45.100 0.059 0.000 0.763 583 G HN 0.567 nan 8.290 nan 0.000 0.561 584 M N 1.109 120.728 119.600 0.033 0.000 2.229 584 M HA 0.036 4.521 4.480 0.007 0.000 0.264 584 M C 2.790 179.068 176.300 -0.037 0.000 1.063 584 M CA 1.005 56.318 55.300 0.022 0.000 1.114 584 M CB -1.671 30.963 32.600 0.057 0.000 1.387 584 M HN 0.262 nan 8.290 nan 0.000 0.420 585 G N -0.148 108.628 108.800 -0.039 0.000 2.422 585 G HA2 -0.073 3.891 3.960 0.007 0.000 0.218 585 G HA3 -0.073 3.891 3.960 0.007 0.000 0.218 585 G C 1.667 176.199 174.900 -0.613 0.000 1.146 585 G CA 1.162 46.187 45.100 -0.125 0.000 0.769 585 G HN 0.542 nan 8.290 nan 0.000 0.547 586 A N 0.567 123.023 122.820 -0.606 0.000 1.930 586 A HA 0.118 4.442 4.320 0.007 0.000 0.217 586 A C 2.391 179.750 177.584 -0.375 0.000 1.175 586 A CA 1.149 52.683 52.037 -0.837 0.000 0.627 586 A CB -0.282 18.611 19.000 -0.178 0.000 0.815 586 A HN 0.375 nan 8.150 nan 0.000 0.443 587 I N -0.800 119.684 120.570 -0.143 0.000 2.202 587 I HA -0.196 3.978 4.170 0.007 0.000 0.242 587 I C 2.751 178.854 176.117 -0.023 0.000 1.091 587 I CA 1.320 62.627 61.300 0.012 0.000 1.368 587 I CB -0.373 37.649 38.000 0.036 0.000 1.058 587 I HN 0.217 nan 8.210 nan 0.000 0.410 588 S N 0.471 116.131 115.700 -0.067 0.000 2.365 588 S HA -0.188 4.286 4.470 0.007 0.000 0.225 588 S C 2.131 176.614 174.600 -0.195 0.000 1.039 588 S CA 1.999 60.176 58.200 -0.038 0.000 1.033 588 S CB -0.194 63.022 63.200 0.026 0.000 0.887 588 S HN 0.410 nan 8.310 nan 0.000 0.447 589 S N 0.887 116.430 115.700 -0.263 0.000 2.481 589 S HA 0.066 4.540 4.470 0.007 0.000 0.231 589 S C 1.764 176.185 174.600 -0.298 0.000 0.996 589 S CA 0.467 58.427 58.200 -0.399 0.000 0.942 589 S CB -0.043 63.127 63.200 -0.051 0.000 0.768 589 S HN 0.391 nan 8.310 nan 0.000 0.520 590 S N 0.928 116.563 115.700 -0.108 0.000 2.548 590 S HA 0.031 4.506 4.470 0.007 0.000 0.215 590 S C 1.944 176.682 174.600 0.230 0.000 0.976 590 S CA 0.847 59.128 58.200 0.135 0.000 0.908 590 S CB 0.066 63.370 63.200 0.174 0.000 0.781 590 S HN 0.834 nan 8.310 nan 0.000 0.519 591 T N -0.446 114.149 114.554 0.069 0.000 3.114 591 T HA 0.289 4.644 4.350 0.007 0.000 0.240 591 T C 1.545 176.242 174.700 -0.005 0.000 0.983 591 T CA -0.119 62.043 62.100 0.103 0.000 1.151 591 T CB -0.596 68.319 68.868 0.079 0.000 0.974 591 T HN 0.193 nan 8.240 nan 0.000 0.442 592 L N 1.491 122.609 121.223 -0.176 0.000 2.478 592 L HA 0.319 4.663 4.340 0.007 0.000 0.223 592 L C 2.963 179.578 176.870 -0.424 0.000 1.140 592 L CA 0.589 55.304 54.840 -0.207 0.000 0.842 592 L CB -0.453 41.554 42.059 -0.086 0.000 0.953 592 L HN 0.435 nan 8.230 nan 0.000 0.452 593 A N -0.471 121.909 122.820 -0.733 0.000 2.066 593 A HA -0.080 4.244 4.320 0.007 0.000 0.218 593 A C 1.755 178.945 177.584 -0.656 0.000 1.157 593 A CA 1.355 52.953 52.037 -0.732 0.000 0.670 593 A CB -0.304 18.161 19.000 -0.892 0.000 0.804 593 A HN 0.405 nan 8.150 nan 0.000 0.453 594 F N -1.274 118.637 119.950 -0.065 0.000 2.577 594 F HA 0.356 4.887 4.527 0.007 0.000 0.276 594 F C 0.557 176.347 175.800 -0.017 0.000 1.032 594 F CA -0.436 57.551 58.000 -0.021 0.000 1.297 594 F CB 0.025 39.014 39.000 -0.017 0.000 1.061 594 F HN -0.130 nan 8.300 nan 0.000 0.680 595 L N 2.599 123.906 121.223 0.139 0.000 2.380 595 L HA 0.280 4.624 4.340 0.007 0.000 0.273 595 L C -0.103 176.806 176.870 0.064 0.000 1.138 595 L CA -0.121 54.765 54.840 0.077 0.000 0.832 595 L CB 0.759 42.837 42.059 0.032 0.000 1.124 595 L HN 0.240 nan 8.230 nan 0.000 0.454 596 Q N 2.401 122.237 119.800 0.060 0.000 2.605 596 Q HA 0.393 4.737 4.340 0.007 0.000 0.296 596 Q C -0.986 175.052 176.000 0.063 0.000 1.056 596 Q CA -1.197 54.642 55.803 0.060 0.000 0.778 596 Q CB 1.752 30.519 28.738 0.048 0.000 1.497 596 Q HN 0.336 nan 8.270 nan 0.000 0.443 597 K N -0.401 120.041 120.400 0.069 0.000 2.530 597 K HA 0.052 4.376 4.320 0.007 0.000 0.280 597 K C 0.591 177.218 176.600 0.045 0.000 1.004 597 K CA 1.858 58.185 56.287 0.067 0.000 1.071 597 K CB -0.519 32.020 32.500 0.066 0.000 0.876 597 K HN 0.918 nan 8.250 nan 0.000 0.487 598 G N 3.182 112.005 108.800 0.039 0.000 2.217 598 G HA2 -0.205 3.759 3.960 0.007 0.000 0.246 598 G HA3 -0.205 3.759 3.960 0.007 0.000 0.246 598 G C -0.239 174.676 174.900 0.025 0.000 0.990 598 G CA 0.236 45.351 45.100 0.025 0.000 0.627 598 G HN 0.716 nan 8.290 nan 0.000 0.522 599 D N 0.003 120.422 120.400 0.031 0.000 2.358 599 D HA 0.581 5.225 4.640 0.007 0.000 0.244 599 D C 0.207 176.535 176.300 0.046 0.000 1.163 599 D CA 0.222 54.238 54.000 0.027 0.000 0.945 599 D CB 1.005 41.814 40.800 0.015 0.000 1.152 599 D HN 0.439 nan 8.370 nan 0.000 0.451 600 H N -0.430 118.571 119.070 -0.116 0.000 2.679 600 H HA 0.535 5.096 4.556 0.008 0.000 0.360 600 H C -1.762 173.436 175.328 -0.216 0.000 1.105 600 H CA -0.931 55.020 56.048 -0.162 0.000 1.196 600 H CB 1.002 30.654 29.762 -0.182 0.000 1.636 600 H HN 0.155 nan 8.280 nan 0.000 0.531 601 L N 5.911 126.736 121.223 -0.664 0.000 2.333 601 L HA 0.528 4.873 4.340 0.007 0.000 0.280 601 L C -1.459 174.950 176.870 -0.768 0.000 1.004 601 L CA -0.413 54.052 54.840 -0.624 0.000 0.820 601 L CB 1.024 42.785 42.059 -0.497 0.000 1.247 601 L HN 0.727 nan 8.230 nan 0.000 0.416 602 I N 5.317 125.536 120.570 -0.585 0.000 2.321 602 I HA 0.647 4.822 4.170 0.007 0.000 0.291 602 I C 0.051 176.072 176.117 -0.160 0.000 0.998 602 I CA -0.273 60.819 61.300 -0.347 0.000 1.227 602 I CB 1.415 39.260 38.000 -0.259 0.000 1.368 602 I HN 0.832 nan 8.210 nan 0.000 0.466 603 A N 4.864 127.639 122.820 -0.074 0.000 2.380 603 A HA 0.806 5.130 4.320 0.007 0.000 0.315 603 A C 0.173 177.843 177.584 0.143 0.000 1.101 603 A CA -0.598 51.502 52.037 0.104 0.000 0.771 603 A CB 1.207 20.301 19.000 0.156 0.000 1.287 603 A HN 0.743 nan 8.150 nan 0.000 0.436 604 G N 0.145 109.066 108.800 0.202 0.000 2.559 604 G HA2 0.310 4.275 3.960 0.007 0.000 0.235 604 G HA3 0.310 4.275 3.960 0.007 0.000 0.235 604 G C 0.300 175.282 174.900 0.136 0.000 1.266 604 G CA 0.539 45.725 45.100 0.144 0.000 0.847 604 G HN 0.850 nan 8.290 nan 0.000 0.583 605 D N -1.202 119.253 120.400 0.093 0.000 2.333 605 D HA -0.003 4.642 4.640 0.007 0.000 0.208 605 D C 0.881 177.224 176.300 0.071 0.000 0.984 605 D CA 0.459 54.505 54.000 0.077 0.000 0.873 605 D CB 0.035 40.868 40.800 0.054 0.000 0.935 605 D HN 0.177 nan 8.370 nan 0.000 0.521 606 T N 1.034 115.631 114.554 0.072 0.000 2.874 606 T HA 0.563 4.918 4.350 0.007 0.000 0.321 606 T C -0.175 174.572 174.700 0.079 0.000 1.075 606 T CA -0.602 61.533 62.100 0.058 0.000 0.966 606 T CB 0.809 69.695 68.868 0.031 0.000 1.001 606 T HN 0.025 nan 8.240 nan 0.000 0.476 607 L N 1.812 123.099 121.223 0.107 0.000 2.327 607 L HA 0.566 4.910 4.340 0.007 0.000 0.258 607 L C -0.363 176.614 176.870 0.179 0.000 1.024 607 L CA -1.696 53.214 54.840 0.116 0.000 0.825 607 L CB 1.356 43.454 42.059 0.066 0.000 1.386 607 L HN 0.492 nan 8.230 nan 0.000 0.417 608 Y N 0.832 121.149 120.300 0.027 0.000 2.904 608 Y HA -0.040 4.515 4.550 0.008 0.000 0.336 608 Y C 1.276 177.042 175.900 -0.223 0.000 1.263 608 Y CA 0.666 58.730 58.100 -0.059 0.000 1.547 608 Y CB 1.025 39.453 38.460 -0.052 0.000 1.272 608 Y HN 0.702 nan 8.280 nan 0.000 0.596 609 G N 3.361 111.379 108.800 -1.303 0.000 2.513 609 G HA2 -0.323 3.642 3.960 0.007 0.000 0.219 609 G HA3 -0.323 3.642 3.960 0.007 0.000 0.219 609 G C 1.502 175.922 174.900 -0.801 0.000 1.160 609 G CA 1.209 45.699 45.100 -1.017 0.000 0.767 609 G HN 0.809 nan 8.290 nan 0.000 0.571 610 C N 0.523 119.160 119.300 -1.105 0.000 2.446 610 C HA 0.058 4.523 4.460 0.007 0.000 0.279 610 C C 3.195 177.989 174.990 -0.325 0.000 1.366 610 C CA 1.281 60.009 59.018 -0.484 0.000 1.763 610 C CB -0.981 26.634 27.740 -0.209 0.000 1.929 610 C HN 0.474 nan 8.230 nan 0.000 0.509 611 T N 1.136 115.468 114.554 -0.370 0.000 2.746 611 T HA -0.150 4.205 4.350 0.007 0.000 0.267 611 T C 1.878 176.200 174.700 -0.630 0.000 1.039 611 T CA 1.616 63.394 62.100 -0.538 0.000 1.142 611 T CB -0.344 68.258 68.868 -0.444 0.000 0.866 611 T HN 0.373 nan 8.240 nan 0.000 0.444 612 V N 1.420 121.105 119.914 -0.382 0.000 2.332 612 V HA -0.187 3.937 4.120 0.007 0.000 0.248 612 V C 2.760 178.771 176.094 -0.140 0.000 1.055 612 V CA 2.034 64.208 62.300 -0.209 0.000 1.038 612 V CB -0.899 30.837 31.823 -0.144 0.000 0.651 612 V HN 0.541 nan 8.190 nan 0.000 0.450 613 S N -0.237 115.365 115.700 -0.163 0.000 2.356 613 S HA -0.208 4.267 4.470 0.007 0.000 0.223 613 S C 1.977 176.599 174.600 0.036 0.000 1.032 613 S CA 2.016 60.166 58.200 -0.083 0.000 1.005 613 S CB -0.379 62.764 63.200 -0.095 0.000 0.867 613 S HN 0.421 nan 8.310 nan 0.000 0.449 614 L N 0.928 122.170 121.223 0.031 0.000 1.989 614 L HA 0.028 4.372 4.340 0.007 0.000 0.211 614 L C 2.096 179.133 176.870 0.278 0.000 1.071 614 L CA 2.084 57.043 54.840 0.199 0.000 0.749 614 L CB -0.941 41.121 42.059 0.006 0.000 0.890 614 L HN 0.515 nan 8.230 nan 0.000 0.431 615 F N -1.575 118.364 119.950 -0.018 0.000 2.325 615 F HA -0.149 4.383 4.527 0.008 0.000 0.299 615 F C 2.044 177.809 175.800 -0.059 0.000 1.090 615 F CA 0.836 58.801 58.000 -0.059 0.000 1.392 615 F CB -0.226 38.708 39.000 -0.110 0.000 1.053 615 F HN 0.138 nan 8.300 nan 0.000 0.521 616 T N -2.635 111.994 114.554 0.124 0.000 3.039 616 T HA -0.077 4.277 4.350 0.007 0.000 0.250 616 T C 1.270 175.940 174.700 -0.049 0.000 1.052 616 T CA 0.763 62.878 62.100 0.025 0.000 1.125 616 T CB -0.059 68.813 68.868 0.005 0.000 0.908 616 T HN 0.287 nan 8.240 nan 0.000 0.473 617 H N -1.158 117.786 119.070 -0.209 0.000 2.393 617 H HA 0.178 4.738 4.556 0.007 0.000 0.307 617 H C 1.597 176.597 175.328 -0.546 0.000 1.038 617 H CA 0.822 56.600 56.048 -0.451 0.000 1.351 617 H CB 0.073 29.425 29.762 -0.683 0.000 1.464 617 H HN 0.304 nan 8.280 nan 0.000 0.575 618 W N 0.555 121.782 121.300 -0.121 0.000 2.480 618 W HA 0.064 4.728 4.660 0.007 0.000 0.299 618 W C 2.057 178.256 176.519 -0.533 0.000 1.187 618 W CA 0.276 57.399 57.345 -0.369 0.000 1.347 618 W CB -0.114 29.266 29.460 -0.133 0.000 1.121 618 W HN 0.106 nan 8.180 nan 0.000 0.533 619 L N 0.381 121.614 121.223 0.017 0.000 2.042 619 L HA -0.166 4.178 4.340 0.007 0.000 0.210 619 L C -0.571 176.255 176.870 -0.073 0.000 1.076 619 L CA 1.430 56.290 54.840 0.033 0.000 0.749 619 L CB -2.409 39.692 42.059 0.069 0.000 0.893 619 L HN -0.054 nan 8.230 nan 0.000 0.432 620 P HA -0.081 nan 4.420 nan 0.000 0.225 620 P C 1.374 178.572 177.300 -0.170 0.000 1.156 620 P CA 1.046 64.071 63.100 -0.125 0.000 0.787 620 P CB -0.060 31.560 31.700 -0.133 0.000 0.802 621 R N -1.236 119.063 120.500 -0.336 0.000 2.189 621 R HA 0.029 4.373 4.340 0.007 0.000 0.223 621 R C 1.301 177.543 176.300 -0.096 0.000 1.092 621 R CA 0.934 56.844 56.100 -0.316 0.000 0.989 621 R CB -0.558 29.451 30.300 -0.485 0.000 0.876 621 R HN 0.298 nan 8.270 nan 0.000 0.457 622 F N -0.380 119.604 119.950 0.058 0.000 2.645 622 F HA 0.259 4.791 4.527 0.007 0.000 0.300 622 F C 1.328 177.148 175.800 0.034 0.000 1.115 622 F CA -0.181 57.856 58.000 0.061 0.000 1.355 622 F CB 0.856 39.908 39.000 0.087 0.000 1.026 622 F HN 0.132 nan 8.300 nan 0.000 0.536 623 G N 1.706 110.588 108.800 0.136 0.000 2.143 623 G HA2 -0.323 3.642 3.960 0.007 0.000 0.248 623 G HA3 -0.323 3.642 3.960 0.007 0.000 0.248 623 G C -0.005 174.934 174.900 0.066 0.000 0.991 623 G CA -0.237 44.911 45.100 0.080 0.000 0.689 623 G HN 0.372 nan 8.290 nan 0.000 0.522 624 I N 1.072 121.684 120.570 0.070 0.000 2.331 624 I HA 0.321 4.495 4.170 0.007 0.000 0.292 624 I C 0.498 176.620 176.117 0.009 0.000 0.998 624 I CA -0.617 60.708 61.300 0.041 0.000 1.267 624 I CB 1.092 39.121 38.000 0.049 0.000 1.386 624 I HN 0.128 nan 8.210 nan 0.000 0.476 625 E N 5.539 125.756 120.200 0.028 0.000 2.289 625 E HA 0.439 4.793 4.350 0.007 0.000 0.278 625 E C -1.096 175.529 176.600 0.042 0.000 1.032 625 E CA -0.506 55.935 56.400 0.068 0.000 0.854 625 E CB 1.850 31.628 29.700 0.130 0.000 1.046 625 E HN 0.254 nan 8.360 nan 0.000 0.409 626 V N 3.619 123.535 119.914 0.003 0.000 2.525 626 V HA 0.222 4.346 4.120 0.007 0.000 0.299 626 V C -0.791 175.284 176.094 -0.031 0.000 1.034 626 V CA -0.896 61.341 62.300 -0.105 0.000 0.863 626 V CB 1.923 33.677 31.823 -0.116 0.000 0.999 626 V HN 0.663 nan 8.190 nan 0.000 0.423 627 D N 4.663 125.023 120.400 -0.065 0.000 2.391 627 D HA 0.480 5.124 4.640 0.007 0.000 0.245 627 D C -0.590 175.702 176.300 -0.014 0.000 1.069 627 D CA -0.276 53.732 54.000 0.012 0.000 0.831 627 D CB 2.698 43.562 40.800 0.106 0.000 1.204 627 D HN 0.326 nan 8.370 nan 0.000 0.503 628 L N 3.812 125.049 121.223 0.023 0.000 2.265 628 L HA 0.515 4.860 4.340 0.007 0.000 0.288 628 L C 0.375 177.272 176.870 0.045 0.000 1.058 628 L CA -0.616 54.252 54.840 0.046 0.000 0.809 628 L CB 0.511 42.608 42.059 0.063 0.000 1.179 628 L HN 0.335 nan 8.230 nan 0.000 0.429 629 I N -0.984 119.617 120.570 0.051 0.000 2.969 629 I HA 0.458 4.632 4.170 0.007 0.000 0.307 629 I C -0.639 175.511 176.117 0.056 0.000 1.149 629 I CA -0.946 60.385 61.300 0.051 0.000 1.008 629 I CB 2.254 40.287 38.000 0.055 0.000 1.232 629 I HN 0.288 nan 8.210 nan 0.000 0.435 630 D N 2.954 123.383 120.400 0.049 0.000 2.367 630 D HA 0.112 4.756 4.640 0.007 0.000 0.255 630 D C 1.159 177.490 176.300 0.051 0.000 1.300 630 D CA 0.309 54.336 54.000 0.045 0.000 0.959 630 D CB 0.811 41.631 40.800 0.034 0.000 1.064 630 D HN 0.734 nan 8.370 nan 0.000 0.509 631 T N -0.579 114.010 114.554 0.058 0.000 3.148 631 T HA -0.091 4.263 4.350 0.007 0.000 0.253 631 T C 1.686 176.417 174.700 0.051 0.000 1.134 631 T CA 0.462 62.599 62.100 0.061 0.000 1.051 631 T CB -0.248 68.661 68.868 0.068 0.000 0.959 631 T HN 0.255 nan 8.240 nan 0.000 0.525 632 S N 0.540 116.265 115.700 0.043 0.000 2.603 632 S HA 0.010 4.484 4.470 0.007 0.000 0.229 632 S C 0.356 174.972 174.600 0.026 0.000 0.972 632 S CA -0.013 58.207 58.200 0.033 0.000 0.935 632 S CB -0.316 62.898 63.200 0.023 0.000 0.769 632 S HN 0.487 nan 8.310 nan 0.000 0.536 633 D N 0.707 121.126 120.400 0.031 0.000 2.440 633 D HA 0.337 4.982 4.640 0.007 0.000 0.252 633 D C 0.945 177.268 176.300 0.039 0.000 1.180 633 D CA -0.620 53.397 54.000 0.028 0.000 0.894 633 D CB 1.655 42.469 40.800 0.023 0.000 1.111 633 D HN -0.059 nan 8.370 nan 0.000 0.544 634 V N 3.654 123.588 119.914 0.034 0.000 2.392 634 V HA -0.196 3.928 4.120 0.007 0.000 0.249 634 V C 2.132 178.250 176.094 0.041 0.000 1.059 634 V CA 1.406 63.729 62.300 0.039 0.000 1.051 634 V CB -0.284 31.552 31.823 0.021 0.000 0.658 634 V HN 0.537 nan 8.190 nan 0.000 0.455 635 E N 0.383 120.601 120.200 0.030 0.000 2.204 635 E HA -0.192 4.163 4.350 0.007 0.000 0.195 635 E C 2.188 178.818 176.600 0.050 0.000 0.990 635 E CA 1.013 57.431 56.400 0.030 0.000 0.821 635 E CB -0.254 29.457 29.700 0.018 0.000 0.750 635 E HN 0.627 nan 8.360 nan 0.000 0.477 636 K N 0.337 120.770 120.400 0.055 0.000 2.097 636 K HA -0.039 4.286 4.320 0.007 0.000 0.205 636 K C 2.199 178.860 176.600 0.102 0.000 1.050 636 K CA 0.818 57.145 56.287 0.067 0.000 0.938 636 K CB 0.009 32.542 32.500 0.055 0.000 0.718 636 K HN -0.050 nan 8.250 nan 0.000 0.442 637 V N 2.150 122.136 119.914 0.120 0.000 2.343 637 V HA -0.253 3.872 4.120 0.007 0.000 0.247 637 V C 2.056 178.323 176.094 0.288 0.000 1.051 637 V CA 1.690 64.107 62.300 0.195 0.000 1.036 637 V CB -0.392 31.551 31.823 0.199 0.000 0.654 637 V HN 0.288 nan 8.190 nan 0.000 0.451 638 K N 0.452 120.960 120.400 0.179 0.000 2.057 638 K HA -0.091 4.233 4.320 0.007 0.000 0.206 638 K C 2.313 179.022 176.600 0.182 0.000 1.050 638 K CA 1.468 57.840 56.287 0.141 0.000 0.935 638 K CB -0.416 32.093 32.500 0.016 0.000 0.715 638 K HN 0.468 nan 8.250 nan 0.000 0.439 639 A N 1.544 124.444 122.820 0.134 0.000 1.969 639 A HA -0.054 4.270 4.320 0.007 0.000 0.218 639 A C 2.284 179.951 177.584 0.138 0.000 1.169 639 A CA 1.677 53.781 52.037 0.112 0.000 0.635 639 A CB -0.439 18.605 19.000 0.074 0.000 0.810 639 A HN 0.323 nan 8.150 nan 0.000 0.445 640 A N -2.026 120.895 122.820 0.169 0.000 2.167 640 A HA 0.066 4.391 4.320 0.007 0.000 0.214 640 A C 0.899 178.605 177.584 0.203 0.000 1.151 640 A CA -0.339 51.793 52.037 0.158 0.000 0.735 640 A CB -0.392 18.692 19.000 0.139 0.000 0.802 640 A HN 0.671 nan 8.150 nan 0.000 0.467 641 W N 1.825 123.169 121.300 0.073 0.000 2.193 641 W HA 0.220 4.884 4.660 0.007 0.000 0.338 641 W C -0.290 176.247 176.519 0.031 0.000 1.310 641 W CA 0.731 58.123 57.345 0.077 0.000 1.243 641 W CB 0.422 29.909 29.460 0.045 0.000 1.165 641 W HN 0.158 nan 8.180 nan 0.000 0.566 642 K N 4.378 124.755 120.400 -0.037 0.000 2.433 642 K HA 0.284 4.609 4.320 0.007 0.000 0.252 642 K C -1.888 174.751 176.600 0.066 0.000 1.015 642 K CA -1.624 54.645 56.287 -0.031 0.000 0.860 642 K CB 1.413 33.745 32.500 -0.279 0.000 1.359 642 K HN 0.006 nan 8.250 nan 0.000 0.452 643 P HA -0.122 nan 4.420 nan 0.000 0.222 643 P C 0.277 177.611 177.300 0.058 0.000 1.147 643 P CA 1.163 64.316 63.100 0.089 0.000 0.790 643 P CB 0.094 31.821 31.700 0.046 0.000 0.780 644 N N -2.267 116.429 118.700 -0.006 0.000 2.235 644 N HA 0.015 4.760 4.740 0.007 0.000 0.209 644 N C -0.373 175.125 175.510 -0.019 0.000 1.122 644 N CA 0.181 53.229 53.050 -0.004 0.000 0.845 644 N CB -1.034 37.446 38.487 -0.012 0.000 1.004 644 N HN -0.134 nan 8.380 nan 0.000 0.499 645 T N 1.627 116.117 114.554 -0.107 0.000 2.829 645 T HA 0.105 4.460 4.350 0.007 0.000 0.293 645 T C 0.963 175.539 174.700 -0.206 0.000 0.970 645 T CA 0.043 61.963 62.100 -0.299 0.000 1.168 645 T CB 1.159 69.388 68.868 -1.065 0.000 0.911 645 T HN 0.109 nan 8.240 nan 0.000 0.535 646 K N 2.271 122.566 120.400 -0.175 0.000 2.412 646 K HA 0.324 4.649 4.320 0.007 0.000 0.202 646 K C 0.197 176.738 176.600 -0.098 0.000 1.102 646 K CA 0.122 56.362 56.287 -0.077 0.000 1.027 646 K CB 0.781 33.262 32.500 -0.031 0.000 0.931 646 K HN 0.583 nan 8.250 nan 0.000 0.557 647 M N 0.804 120.289 119.600 -0.192 0.000 2.414 647 M HA 0.229 4.713 4.480 0.007 0.000 0.287 647 M C -1.923 174.259 176.300 -0.196 0.000 1.181 647 M CA -0.598 54.615 55.300 -0.144 0.000 0.933 647 M CB 2.286 34.820 32.600 -0.111 0.000 1.732 647 M HN -0.309 nan 8.290 nan 0.000 0.486 648 V N 3.970 123.841 119.914 -0.072 0.000 2.417 648 V HA 0.460 4.584 4.120 0.007 0.000 0.291 648 V C -1.463 174.661 176.094 0.050 0.000 1.024 648 V CA -0.559 61.726 62.300 -0.024 0.000 0.861 648 V CB 1.600 33.463 31.823 0.067 0.000 0.985 648 V HN 0.757 nan 8.190 nan 0.000 0.436 649 Y N 5.841 126.110 120.300 -0.052 0.000 2.341 649 Y HA 0.774 5.328 4.550 0.008 0.000 0.338 649 Y C -0.874 175.072 175.900 0.077 0.000 0.965 649 Y CA -0.750 57.368 58.100 0.031 0.000 1.108 649 Y CB 1.365 39.868 38.460 0.070 0.000 1.180 649 Y HN 0.537 nan 8.280 nan 0.000 0.458 650 L N 5.384 126.425 121.223 -0.304 0.000 2.370 650 L HA 0.590 4.935 4.340 0.007 0.000 0.266 650 L C -0.986 175.734 176.870 -0.249 0.000 1.002 650 L CA -0.971 53.785 54.840 -0.140 0.000 0.818 650 L CB 2.542 44.552 42.059 -0.082 0.000 1.325 650 L HN 0.564 nan 8.230 nan 0.000 0.418 651 E N 1.067 121.228 120.200 -0.065 0.000 2.210 651 E HA 0.576 4.930 4.350 0.007 0.000 0.266 651 E C -1.315 175.266 176.600 -0.032 0.000 0.883 651 E CA -0.421 55.940 56.400 -0.065 0.000 0.761 651 E CB 2.434 32.115 29.700 -0.032 0.000 1.156 651 E HN 0.396 nan 8.360 nan 0.000 0.412 652 S N 3.416 119.105 115.700 -0.018 0.000 2.626 652 S HA 0.388 4.862 4.470 0.007 0.000 0.275 652 S C -2.852 171.796 174.600 0.080 0.000 1.175 652 S CA -1.317 56.904 58.200 0.035 0.000 0.982 652 S CB 0.974 64.199 63.200 0.042 0.000 1.093 652 S HN 0.167 nan 8.310 nan 0.000 0.472 653 P HA 0.363 nan 4.420 nan 0.000 0.271 653 P C -0.720 176.568 177.300 -0.020 0.000 1.218 653 P CA -0.283 62.888 63.100 0.117 0.000 0.780 653 P CB 0.498 32.304 31.700 0.177 0.000 0.901 654 A N 2.440 125.238 122.820 -0.037 0.000 2.386 654 A HA 0.240 4.564 4.320 0.007 0.000 0.248 654 A C 0.404 177.755 177.584 -0.389 0.000 1.082 654 A CA -0.192 51.751 52.037 -0.156 0.000 0.789 654 A CB -0.254 18.728 19.000 -0.030 0.000 1.025 654 A HN 0.570 nan 8.150 nan 0.000 0.490 655 N N 1.499 119.892 118.700 -0.511 0.000 2.414 655 N HA 0.385 5.130 4.740 0.007 0.000 0.256 655 N C -2.201 173.261 175.510 -0.081 0.000 1.029 655 N CA -2.081 50.677 53.050 -0.488 0.000 0.948 655 N CB 1.487 39.716 38.487 -0.431 0.000 1.102 655 N HN 0.280 nan 8.380 nan 0.000 0.496 656 P HA 0.133 nan 4.420 nan 0.000 0.289 656 P C 0.648 177.994 177.300 0.076 0.000 1.303 656 P CA 0.258 63.379 63.100 0.035 0.000 0.946 656 P CB 0.246 31.929 31.700 -0.028 0.000 1.454 657 T N -3.692 110.874 114.554 0.020 0.000 3.113 657 T HA -0.038 4.316 4.350 0.007 0.000 0.263 657 T C 1.039 175.850 174.700 0.185 0.000 1.143 657 T CA 0.536 62.695 62.100 0.099 0.000 1.090 657 T CB -1.705 67.213 68.868 0.084 0.000 0.922 657 T HN 0.066 nan 8.240 nan 0.000 0.521 658 C N 0.886 120.273 119.300 0.144 0.000 4.326 658 C HA -0.139 4.325 4.460 0.007 0.000 0.284 658 C C 0.723 175.895 174.990 0.303 0.000 1.419 658 C CA 0.336 59.442 59.018 0.146 0.000 1.920 658 C CB -2.692 25.023 27.740 -0.042 0.000 1.306 658 C HN 0.851 nan 8.230 nan 0.000 0.786 659 K N 0.730 121.303 120.400 0.289 0.000 2.484 659 K HA 0.289 4.614 4.320 0.007 0.000 0.280 659 K C 0.027 176.757 176.600 0.218 0.000 1.013 659 K CA 0.292 56.743 56.287 0.274 0.000 1.029 659 K CB 0.499 33.080 32.500 0.135 0.000 0.902 659 K HN 0.305 nan 8.250 nan 0.000 0.481 660 V N 3.812 123.862 119.914 0.227 0.000 2.472 660 V HA 0.220 4.345 4.120 0.007 0.000 0.290 660 V C -0.363 175.791 176.094 0.099 0.000 1.037 660 V CA -0.594 61.812 62.300 0.177 0.000 0.908 660 V CB 1.719 33.679 31.823 0.228 0.000 0.985 660 V HN 0.864 nan 8.190 nan 0.000 0.454 661 S N 2.140 117.887 115.700 0.078 0.000 2.593 661 S HA 0.336 4.810 4.470 0.007 0.000 0.297 661 S C -0.413 174.215 174.600 0.047 0.000 1.112 661 S CA -0.607 57.626 58.200 0.055 0.000 1.043 661 S CB 1.550 64.777 63.200 0.046 0.000 1.054 661 S HN 0.843 nan 8.310 nan 0.000 0.516 662 D N 1.516 121.939 120.400 0.037 0.000 2.470 662 D HA 0.196 4.841 4.640 0.007 0.000 0.226 662 D C 0.896 177.210 176.300 0.024 0.000 1.196 662 D CA -0.240 53.776 54.000 0.028 0.000 0.979 662 D CB -0.392 40.421 40.800 0.022 0.000 1.059 662 D HN 0.450 nan 8.370 nan 0.000 0.515 663 I N 2.381 122.963 120.570 0.020 0.000 2.208 663 I HA -0.257 3.917 4.170 0.007 0.000 0.245 663 I C 2.453 178.575 176.117 0.008 0.000 1.097 663 I CA 0.889 62.196 61.300 0.012 0.000 1.363 663 I CB -0.043 37.959 38.000 0.004 0.000 1.051 663 I HN 0.335 nan 8.210 nan 0.000 0.413 664 K N 0.871 121.274 120.400 0.004 0.000 2.026 664 K HA -0.155 4.170 4.320 0.007 0.000 0.208 664 K C 2.127 178.726 176.600 -0.002 0.000 1.048 664 K CA 1.627 57.912 56.287 -0.003 0.000 0.929 664 K CB -0.342 32.154 32.500 -0.006 0.000 0.713 664 K HN 0.413 nan 8.250 nan 0.000 0.439 665 G N 0.925 109.726 108.800 0.003 0.000 2.403 665 G HA2 -0.180 3.784 3.960 0.007 0.000 0.216 665 G HA3 -0.180 3.784 3.960 0.007 0.000 0.216 665 G C 1.473 176.377 174.900 0.006 0.000 1.154 665 G CA 0.515 45.615 45.100 0.001 0.000 0.784 665 G HN 0.217 nan 8.290 nan 0.000 0.538 666 I N 1.364 121.947 120.570 0.022 0.000 2.315 666 I HA -0.128 4.047 4.170 0.007 0.000 0.248 666 I C 3.230 179.374 176.117 0.046 0.000 1.117 666 I CA 0.786 62.112 61.300 0.044 0.000 1.404 666 I CB -0.084 37.954 38.000 0.063 0.000 1.071 666 I HN 0.234 nan 8.210 nan 0.000 0.419 667 A N 0.441 123.280 122.820 0.030 0.000 1.902 667 A HA -0.158 4.167 4.320 0.007 0.000 0.217 667 A C 2.438 180.045 177.584 0.037 0.000 1.181 667 A CA 1.709 53.764 52.037 0.031 0.000 0.623 667 A CB -0.944 18.060 19.000 0.006 0.000 0.818 667 A HN 0.228 nan 8.150 nan 0.000 0.443 668 V N -0.260 119.662 119.914 0.014 0.000 2.287 668 V HA -0.261 3.863 4.120 0.007 0.000 0.248 668 V C 2.598 178.691 176.094 -0.002 0.000 1.053 668 V CA 2.100 64.410 62.300 0.017 0.000 1.027 668 V CB -0.848 30.971 31.823 -0.007 0.000 0.646 668 V HN 0.388 nan 8.190 nan 0.000 0.447 669 V N -1.026 118.856 119.914 -0.053 0.000 2.287 669 V HA -0.327 3.798 4.120 0.007 0.000 0.248 669 V C 2.533 178.501 176.094 -0.211 0.000 1.053 669 V CA 2.341 64.534 62.300 -0.178 0.000 1.027 669 V CB -0.862 30.843 31.823 -0.197 0.000 0.646 669 V HN 0.649 nan 8.190 nan 0.000 0.447 670 C N -0.719 118.573 119.300 -0.013 0.000 2.432 670 C HA -0.184 4.280 4.460 0.007 0.000 0.277 670 C C 2.759 177.801 174.990 0.086 0.000 1.249 670 C CA 1.448 60.540 59.018 0.123 0.000 1.725 670 C CB -1.192 26.655 27.740 0.179 0.000 2.028 670 C HN 0.758 nan 8.230 nan 0.000 0.477 671 H N 1.165 120.227 119.070 -0.013 0.000 2.319 671 H HA -0.148 4.412 4.556 0.008 0.000 0.297 671 H C 2.071 177.375 175.328 -0.039 0.000 1.097 671 H CA 2.240 58.276 56.048 -0.021 0.000 1.285 671 H CB -0.252 29.494 29.762 -0.026 0.000 1.368 671 H HN 0.553 nan 8.280 nan 0.000 0.495 672 E N -0.266 119.882 120.200 -0.087 0.000 2.118 672 E HA -0.151 4.203 4.350 0.007 0.000 0.195 672 E C 1.810 178.300 176.600 -0.183 0.000 0.992 672 E CA 1.134 57.439 56.400 -0.158 0.000 0.804 672 E CB 0.063 29.680 29.700 -0.138 0.000 0.741 672 E HN 0.496 nan 8.360 nan 0.000 0.458 673 R N -0.847 119.541 120.500 -0.187 0.000 2.397 673 R HA 0.163 4.507 4.340 0.007 0.000 0.241 673 R C 0.435 176.785 176.300 0.083 0.000 0.914 673 R CA 0.413 56.427 56.100 -0.144 0.000 1.071 673 R CB 1.223 31.213 30.300 -0.517 0.000 1.116 673 R HN 0.154 nan 8.270 nan 0.000 0.524 674 G N 1.258 110.087 108.800 0.049 0.000 2.291 674 G HA2 -0.214 3.751 3.960 0.007 0.000 0.271 674 G HA3 -0.214 3.751 3.960 0.007 0.000 0.271 674 G C -0.265 174.726 174.900 0.152 0.000 1.099 674 G CA 0.147 45.292 45.100 0.074 0.000 0.919 674 G HN 0.467 nan 8.290 nan 0.000 0.496 675 A N -0.136 122.805 122.820 0.202 0.000 2.435 675 A HA 0.897 5.221 4.320 0.007 0.000 0.304 675 A C 0.333 177.968 177.584 0.085 0.000 1.064 675 A CA -0.767 51.371 52.037 0.169 0.000 0.727 675 A CB 1.182 20.368 19.000 0.310 0.000 1.284 675 A HN 0.486 nan 8.150 nan 0.000 0.415 676 R N 0.298 120.791 120.500 -0.012 0.000 2.438 676 R HA 0.321 4.665 4.340 0.007 0.000 0.287 676 R C -1.001 175.286 176.300 -0.022 0.000 1.077 676 R CA -0.469 55.590 56.100 -0.068 0.000 1.034 676 R CB 0.740 30.910 30.300 -0.217 0.000 0.993 676 R HN 0.518 nan 8.270 nan 0.000 0.459 677 L N 4.125 125.340 121.223 -0.013 0.000 2.272 677 L HA 0.314 4.659 4.340 0.007 0.000 0.289 677 L C -1.001 175.843 176.870 -0.043 0.000 1.032 677 L CA -0.358 54.478 54.840 -0.006 0.000 0.810 677 L CB 1.732 43.800 42.059 0.015 0.000 1.205 677 L HN 0.268 nan 8.230 nan 0.000 0.422 678 V N 5.973 125.854 119.914 -0.055 0.000 2.448 678 V HA 0.585 4.709 4.120 0.007 0.000 0.295 678 V C -0.473 175.460 176.094 -0.269 0.000 1.025 678 V CA -0.671 61.574 62.300 -0.092 0.000 0.859 678 V CB 1.841 33.694 31.823 0.050 0.000 0.988 678 V HN 0.501 nan 8.190 nan 0.000 0.431 679 V N 3.352 123.120 119.914 -0.244 0.000 2.531 679 V HA 0.399 4.524 4.120 0.007 0.000 0.301 679 V C -0.577 175.338 176.094 -0.298 0.000 1.034 679 V CA -0.602 61.524 62.300 -0.289 0.000 0.865 679 V CB 2.058 33.789 31.823 -0.153 0.000 0.995 679 V HN 0.901 nan 8.190 nan 0.000 0.424 680 D N 4.194 124.379 120.400 -0.358 0.000 2.339 680 D HA 0.454 5.098 4.640 0.007 0.000 0.241 680 D C 0.463 176.657 176.300 -0.176 0.000 1.183 680 D CA -0.134 53.729 54.000 -0.228 0.000 0.859 680 D CB 1.864 42.599 40.800 -0.109 0.000 1.067 680 D HN 0.645 nan 8.370 nan 0.000 0.484 681 A N 3.244 125.889 122.820 -0.291 0.000 2.500 681 A HA 0.134 4.459 4.320 0.007 0.000 0.267 681 A C 1.788 179.415 177.584 0.071 0.000 1.290 681 A CA -0.241 51.713 52.037 -0.138 0.000 0.928 681 A CB -0.025 18.897 19.000 -0.130 0.000 1.066 681 A HN 0.561 nan 8.150 nan 0.000 0.516 682 T N 0.002 114.618 114.554 0.104 0.000 2.649 682 T HA -0.214 4.141 4.350 0.007 0.000 0.268 682 T C 1.347 176.346 174.700 0.499 0.000 1.036 682 T CA 1.981 64.291 62.100 0.351 0.000 1.157 682 T CB -0.432 68.600 68.868 0.273 0.000 0.861 682 T HN 0.463 nan 8.240 nan 0.000 0.445 683 F N 1.361 121.424 119.950 0.189 0.000 2.365 683 F HA -0.017 4.515 4.527 0.009 0.000 0.300 683 F C 2.506 178.406 175.800 0.165 0.000 1.090 683 F CA 0.768 58.904 58.000 0.228 0.000 1.408 683 F CB -0.550 38.540 39.000 0.151 0.000 1.060 683 F HN 0.168 nan 8.300 nan 0.000 0.534 684 T N -1.884 112.827 114.554 0.263 0.000 2.978 684 T HA 0.170 4.525 4.350 0.007 0.000 0.248 684 T C 0.348 175.063 174.700 0.026 0.000 1.018 684 T CA 0.711 62.888 62.100 0.128 0.000 1.026 684 T CB -0.080 68.901 68.868 0.189 0.000 1.032 684 T HN 0.257 nan 8.240 nan 0.000 0.485 685 S N 1.475 117.241 115.700 0.109 0.000 3.461 685 S HA -0.071 4.403 4.470 0.007 0.000 0.820 685 S C -2.680 171.927 174.600 0.012 0.000 1.142 685 S CA -0.109 58.102 58.200 0.019 0.000 1.078 685 S CB -1.136 61.948 63.200 -0.194 0.000 0.674 685 S HN 0.157 nan 8.310 nan 0.000 0.333 686 P HA 0.189 nan 4.420 nan 0.000 0.237 686 P C 1.453 178.679 177.300 -0.124 0.000 1.178 686 P CA 0.956 64.013 63.100 -0.072 0.000 0.766 686 P CB -0.577 31.021 31.700 -0.169 0.000 0.876 687 C N -1.851 117.288 119.300 -0.270 0.000 2.432 687 C HA 0.055 4.519 4.460 0.007 0.000 0.280 687 C C 2.256 177.070 174.990 -0.293 0.000 1.353 687 C CA 0.708 59.481 59.018 -0.408 0.000 1.766 687 C CB -1.852 25.418 27.740 -0.783 0.000 1.924 687 C HN 0.207 nan 8.230 nan 0.000 0.509 688 F N -1.842 118.077 119.950 -0.053 0.000 2.778 688 F HA 0.360 4.890 4.527 0.005 0.000 0.314 688 F C 0.262 176.026 175.800 -0.059 0.000 1.073 688 F CA -0.424 57.529 58.000 -0.078 0.000 1.218 688 F CB 0.494 39.425 39.000 -0.116 0.000 1.037 688 F HN -0.045 nan 8.300 nan 0.000 0.594 689 L N 1.467 122.779 121.223 0.148 0.000 2.404 689 L HA 0.428 4.773 4.340 0.007 0.000 0.272 689 L C -1.031 175.892 176.870 0.088 0.000 0.980 689 L CA -0.550 54.352 54.840 0.103 0.000 0.836 689 L CB 1.403 43.530 42.059 0.113 0.000 1.238 689 L HN -0.079 nan 8.230 nan 0.000 0.408 690 K N 6.566 127.000 120.400 0.057 0.000 2.562 690 K HA 0.387 4.712 4.320 0.007 0.000 0.206 690 K C -2.046 174.571 176.600 0.028 0.000 1.033 690 K CA -1.476 54.839 56.287 0.046 0.000 1.029 690 K CB 1.240 33.756 32.500 0.027 0.000 1.393 690 K HN 0.350 nan 8.250 nan 0.000 0.539 691 P HA -0.186 nan 4.420 nan 0.000 0.216 691 P C 0.878 178.176 177.300 -0.003 0.000 1.150 691 P CA 1.120 64.222 63.100 0.002 0.000 0.843 691 P CB 0.224 31.914 31.700 -0.017 0.000 0.787 692 L N -0.601 120.624 121.223 0.004 0.000 2.191 692 L HA -0.151 4.194 4.340 0.007 0.000 0.212 692 L C 2.181 179.045 176.870 -0.010 0.000 1.103 692 L CA 1.372 56.210 54.840 -0.003 0.000 0.769 692 L CB -0.902 41.159 42.059 0.004 0.000 0.908 692 L HN 0.055 nan 8.230 nan 0.000 0.438 693 E N 0.102 120.299 120.200 -0.006 0.000 2.347 693 E HA -0.093 4.262 4.350 0.007 0.000 0.196 693 E C 1.958 178.548 176.600 -0.016 0.000 1.008 693 E CA 0.622 57.015 56.400 -0.011 0.000 0.852 693 E CB 0.120 29.817 29.700 -0.005 0.000 0.783 693 E HN 0.531 nan 8.360 nan 0.000 0.505 694 L N -1.034 120.181 121.223 -0.014 0.000 2.607 694 L HA 0.218 4.563 4.340 0.007 0.000 0.228 694 L C 1.352 178.207 176.870 -0.024 0.000 1.123 694 L CA 0.378 55.208 54.840 -0.016 0.000 0.890 694 L CB 0.556 42.610 42.059 -0.008 0.000 1.103 694 L HN 0.254 nan 8.230 nan 0.000 0.468 695 G N -0.258 108.524 108.800 -0.029 0.000 2.192 695 G HA2 -0.189 3.775 3.960 0.007 0.000 0.193 695 G HA3 -0.189 3.775 3.960 0.007 0.000 0.193 695 G C 0.413 175.299 174.900 -0.023 0.000 0.999 695 G CA -0.178 44.899 45.100 -0.039 0.000 0.659 695 G HN 0.394 nan 8.290 nan 0.000 0.503 696 A N 0.301 123.110 122.820 -0.018 0.000 2.466 696 A HA 0.529 4.853 4.320 0.007 0.000 0.238 696 A C 1.161 178.733 177.584 -0.020 0.000 1.074 696 A CA 0.955 52.980 52.037 -0.019 0.000 0.774 696 A CB 0.296 19.279 19.000 -0.029 0.000 1.015 696 A HN 0.204 nan 8.150 nan 0.000 0.498 697 D N -0.011 120.372 120.400 -0.029 0.000 2.277 697 D HA 0.156 4.800 4.640 0.007 0.000 0.209 697 D C 0.064 176.346 176.300 -0.030 0.000 0.970 697 D CA 1.252 55.229 54.000 -0.040 0.000 0.874 697 D CB 0.255 41.007 40.800 -0.079 0.000 0.982 697 D HN 0.495 nan 8.370 nan 0.000 0.504 698 I N 0.478 121.032 120.570 -0.026 0.000 2.569 698 I HA 0.409 4.584 4.170 0.007 0.000 0.290 698 I C -1.046 175.067 176.117 -0.007 0.000 1.088 698 I CA -0.883 60.422 61.300 0.008 0.000 1.047 698 I CB 2.499 40.519 38.000 0.034 0.000 1.237 698 I HN -0.235 nan 8.210 nan 0.000 0.421 699 A N 6.952 129.781 122.820 0.016 0.000 2.330 699 A HA 0.917 5.241 4.320 0.007 0.000 0.313 699 A C -1.048 176.539 177.584 0.005 0.000 1.124 699 A CA -0.431 51.597 52.037 -0.015 0.000 0.774 699 A CB 1.156 20.172 19.000 0.026 0.000 1.198 699 A HN 0.619 nan 8.150 nan 0.000 0.465 700 L N -0.035 121.114 121.223 -0.123 0.000 2.376 700 L HA 0.826 5.171 4.340 0.007 0.000 0.258 700 L C -0.740 175.941 176.870 -0.316 0.000 1.013 700 L CA -0.493 54.319 54.840 -0.047 0.000 0.822 700 L CB 1.780 43.866 42.059 0.044 0.000 1.388 700 L HN 0.646 nan 8.230 nan 0.000 0.413 701 H N -0.171 118.973 119.070 0.123 0.000 2.894 701 H HA 0.346 4.907 4.556 0.008 0.000 0.367 701 H C -1.092 174.314 175.328 0.130 0.000 1.144 701 H CA -0.786 55.339 56.048 0.128 0.000 1.180 701 H CB 2.367 32.212 29.762 0.138 0.000 1.758 701 H HN 0.808 nan 8.280 nan 0.000 0.541 702 S N 1.725 117.547 115.700 0.203 0.000 2.443 702 S HA 0.066 4.540 4.470 0.007 0.000 0.284 702 S C 1.275 175.982 174.600 0.178 0.000 1.206 702 S CA -0.540 57.745 58.200 0.142 0.000 1.074 702 S CB -0.057 63.166 63.200 0.039 0.000 0.963 702 S HN 0.423 nan 8.310 nan 0.000 0.501 703 V N 5.496 125.520 119.914 0.183 0.000 2.759 703 V HA -0.097 4.028 4.120 0.007 0.000 0.256 703 V C 2.323 178.459 176.094 0.071 0.000 1.080 703 V CA 1.871 64.268 62.300 0.161 0.000 1.101 703 V CB -0.796 31.137 31.823 0.183 0.000 0.698 703 V HN 0.907 nan 8.190 nan 0.000 0.477 704 S N -0.303 115.422 115.700 0.042 0.000 2.420 704 S HA -0.169 4.306 4.470 0.007 0.000 0.237 704 S C 1.562 176.139 174.600 -0.037 0.000 1.023 704 S CA 1.171 59.369 58.200 -0.003 0.000 0.991 704 S CB -0.140 63.051 63.200 -0.015 0.000 0.792 704 S HN 0.529 nan 8.310 nan 0.000 0.488 705 K N 0.830 121.207 120.400 -0.038 0.000 3.844 705 K HA 0.266 4.590 4.320 0.007 0.000 0.187 705 K C 1.513 178.024 176.600 -0.148 0.000 1.145 705 K CA 0.240 56.432 56.287 -0.158 0.000 1.712 705 K CB -1.236 31.165 32.500 -0.165 0.000 2.385 705 K HN 0.169 nan 8.250 nan 0.000 0.570 706 Y N 1.262 121.538 120.300 -0.041 0.000 2.207 706 Y HA -0.081 4.473 4.550 0.006 0.000 0.287 706 Y C 2.391 178.287 175.900 -0.007 0.000 1.156 706 Y CA 1.072 59.134 58.100 -0.063 0.000 1.182 706 Y CB -0.690 37.711 38.460 -0.098 0.000 0.979 706 Y HN 0.179 nan 8.280 nan 0.000 0.521 707 I N -0.211 120.454 120.570 0.158 0.000 2.142 707 I HA -0.346 3.828 4.170 0.007 0.000 0.240 707 I C 2.320 178.512 176.117 0.125 0.000 1.078 707 I CA 1.943 63.314 61.300 0.118 0.000 1.343 707 I CB -0.401 37.665 38.000 0.111 0.000 1.046 707 I HN 0.220 nan 8.210 nan 0.000 0.405 708 N N 0.657 119.413 118.700 0.094 0.000 2.106 708 N HA -0.125 4.620 4.740 0.007 0.000 0.188 708 N C 1.498 177.118 175.510 0.183 0.000 1.029 708 N CA 1.864 54.961 53.050 0.079 0.000 0.848 708 N CB -0.189 38.307 38.487 0.015 0.000 1.007 708 N HN 0.389 nan 8.380 nan 0.000 0.423 709 G N -1.404 107.458 108.800 0.103 0.000 2.196 709 G HA2 -0.327 3.637 3.960 0.007 0.000 0.268 709 G HA3 -0.327 3.637 3.960 0.007 0.000 0.268 709 G C 0.417 175.269 174.900 -0.081 0.000 0.975 709 G CA 1.230 46.353 45.100 0.039 0.000 0.648 709 G HN 0.635 nan 8.290 nan 0.000 0.538 710 H N -0.635 118.431 119.070 -0.007 0.000 2.672 710 H HA 0.443 5.002 4.556 0.006 0.000 0.277 710 H C 1.914 177.232 175.328 -0.017 0.000 1.074 710 H CA 0.555 56.599 56.048 -0.007 0.000 1.173 710 H CB 0.508 30.264 29.762 -0.011 0.000 1.558 710 H HN 1.072 nan 8.280 nan 0.000 0.539 711 G N 1.886 110.710 108.800 0.041 0.000 2.258 711 G HA2 -0.330 3.634 3.960 0.007 0.000 0.274 711 G HA3 -0.330 3.634 3.960 0.007 0.000 0.274 711 G C 0.318 175.231 174.900 0.022 0.000 1.021 711 G CA 0.948 46.052 45.100 0.008 0.000 0.798 711 G HN 0.619 nan 8.290 nan 0.000 0.507 712 D N -1.688 118.733 120.400 0.035 0.000 2.540 712 D HA 0.382 5.026 4.640 0.007 0.000 0.229 712 D C 0.302 176.608 176.300 0.009 0.000 1.250 712 D CA -0.010 54.005 54.000 0.025 0.000 0.817 712 D CB 0.506 41.328 40.800 0.036 0.000 1.060 712 D HN 0.458 nan 8.370 nan 0.000 0.508 713 V N 0.941 120.856 119.914 0.001 0.000 2.888 713 V HA 0.384 4.509 4.120 0.007 0.000 0.309 713 V C -0.851 175.237 176.094 -0.010 0.000 1.114 713 V CA -0.874 61.418 62.300 -0.013 0.000 0.940 713 V CB 2.646 34.444 31.823 -0.042 0.000 1.021 713 V HN 0.040 nan 8.190 nan 0.000 0.426 714 I N 3.131 123.700 120.570 -0.003 0.000 2.354 714 I HA 0.838 5.012 4.170 0.007 0.000 0.292 714 I C 0.561 176.690 176.117 0.020 0.000 0.989 714 I CA 0.137 61.443 61.300 0.010 0.000 1.188 714 I CB 1.224 39.236 38.000 0.019 0.000 1.342 714 I HN 0.834 nan 8.210 nan 0.000 0.457 715 G N 3.410 112.233 108.800 0.039 0.000 2.646 715 G HA2 0.691 4.655 3.960 0.007 0.000 0.291 715 G HA3 0.691 4.655 3.960 0.007 0.000 0.291 715 G C -1.282 173.705 174.900 0.146 0.000 1.445 715 G CA -0.603 44.544 45.100 0.078 0.000 0.814 715 G HN 0.810 nan 8.290 nan 0.000 0.495 716 G N -1.748 107.200 108.800 0.248 0.000 2.574 716 G HA2 0.798 4.762 3.960 0.007 0.000 0.299 716 G HA3 0.798 4.762 3.960 0.007 0.000 0.299 716 G C -1.677 173.504 174.900 0.470 0.000 1.298 716 G CA -0.674 44.614 45.100 0.314 0.000 0.952 716 G HN 1.497 nan 8.290 nan 0.000 0.477 717 V N -0.193 119.990 119.914 0.450 0.000 2.888 717 V HA 0.829 4.953 4.120 0.007 0.000 0.309 717 V C -0.845 175.491 176.094 0.403 0.000 1.114 717 V CA -0.540 62.035 62.300 0.459 0.000 0.940 717 V CB 2.222 34.251 31.823 0.344 0.000 1.021 717 V HN 1.031 nan 8.190 nan 0.000 0.426 718 S N 3.790 119.751 115.700 0.434 0.000 2.536 718 S HA 0.843 5.317 4.470 0.007 0.000 0.287 718 S C -0.886 173.854 174.600 0.233 0.000 1.101 718 S CA -0.349 58.040 58.200 0.314 0.000 0.950 718 S CB 1.899 65.304 63.200 0.340 0.000 1.056 718 S HN 0.903 nan 8.310 nan 0.000 0.481 719 S N 2.189 117.989 115.700 0.166 0.000 2.521 719 S HA 0.841 5.316 4.470 0.007 0.000 0.295 719 S C -0.837 173.820 174.600 0.096 0.000 1.098 719 S CA -0.608 57.658 58.200 0.111 0.000 0.999 719 S CB 1.640 64.888 63.200 0.081 0.000 1.034 719 S HN 1.017 nan 8.310 nan 0.000 0.483 720 A N 1.895 124.767 122.820 0.085 0.000 2.365 720 A HA 0.600 4.924 4.320 0.007 0.000 0.318 720 A C 0.892 178.503 177.584 0.044 0.000 1.091 720 A CA -0.715 51.367 52.037 0.075 0.000 0.763 720 A CB 1.095 20.164 19.000 0.115 0.000 1.248 720 A HN 0.841 nan 8.150 nan 0.000 0.442 721 K N 0.545 120.960 120.400 0.025 0.000 2.097 721 K HA -0.092 4.233 4.320 0.007 0.000 0.206 721 K C 0.781 177.393 176.600 0.019 0.000 1.049 721 K CA 1.923 58.219 56.287 0.014 0.000 0.933 721 K CB -0.111 32.390 32.500 0.001 0.000 0.717 721 K HN 0.871 nan 8.250 nan 0.000 0.442 722 T N -3.762 110.809 114.554 0.029 0.000 2.925 722 T HA 0.533 4.888 4.350 0.007 0.000 0.285 722 T C 0.957 175.687 174.700 0.050 0.000 1.021 722 T CA -0.411 61.710 62.100 0.034 0.000 1.042 722 T CB 1.895 70.783 68.868 0.033 0.000 1.037 722 T HN 0.080 nan 8.240 nan 0.000 0.481 723 A N 1.818 124.662 122.820 0.040 0.000 1.908 723 A HA -0.110 4.215 4.320 0.007 0.000 0.218 723 A C 2.268 179.889 177.584 0.062 0.000 1.181 723 A CA 1.581 53.644 52.037 0.043 0.000 0.627 723 A CB -0.763 18.254 19.000 0.027 0.000 0.818 723 A HN 0.957 nan 8.150 nan 0.000 0.445 724 E N 0.585 120.823 120.200 0.064 0.000 2.077 724 E HA -0.224 4.131 4.350 0.007 0.000 0.193 724 E C 1.140 177.825 176.600 0.141 0.000 0.989 724 E CA 1.469 57.917 56.400 0.081 0.000 0.800 724 E CB -0.815 28.925 29.700 0.067 0.000 0.746 724 E HN 0.542 nan 8.360 nan 0.000 0.452 725 D N 0.880 121.381 120.400 0.167 0.000 2.117 725 D HA -0.091 4.553 4.640 0.007 0.000 0.197 725 D C 2.007 178.487 176.300 0.300 0.000 0.987 725 D CA 0.595 54.773 54.000 0.296 0.000 0.829 725 D CB -0.309 40.597 40.800 0.177 0.000 0.961 725 D HN 0.150 nan 8.370 nan 0.000 0.460 726 I N 0.738 121.422 120.570 0.190 0.000 2.315 726 I HA -0.157 4.018 4.170 0.007 0.000 0.248 726 I C 2.015 178.223 176.117 0.151 0.000 1.117 726 I CA 0.892 62.294 61.300 0.170 0.000 1.404 726 I CB -0.350 37.719 38.000 0.114 0.000 1.071 726 I HN -0.064 nan 8.210 nan 0.000 0.419 727 A N -0.773 122.123 122.820 0.127 0.000 1.908 727 A HA -0.239 4.086 4.320 0.007 0.000 0.218 727 A C 2.353 180.030 177.584 0.156 0.000 1.181 727 A CA 2.554 54.664 52.037 0.122 0.000 0.627 727 A CB -1.396 17.656 19.000 0.087 0.000 0.818 727 A HN 0.466 nan 8.150 nan 0.000 0.445 728 T N 0.239 114.875 114.554 0.135 0.000 2.737 728 T HA -0.074 4.281 4.350 0.007 0.000 0.265 728 T C 1.804 176.549 174.700 0.075 0.000 1.038 728 T CA 1.429 63.571 62.100 0.070 0.000 1.144 728 T CB -0.415 68.440 68.868 -0.022 0.000 0.866 728 T HN 0.431 nan 8.240 nan 0.000 0.434 729 I N 0.842 121.469 120.570 0.095 0.000 2.151 729 I HA -0.241 3.933 4.170 0.007 0.000 0.243 729 I C 2.520 178.799 176.117 0.269 0.000 1.080 729 I CA 1.524 62.926 61.300 0.169 0.000 1.339 729 I CB -0.303 37.861 38.000 0.272 0.000 1.039 729 I HN 0.206 nan 8.210 nan 0.000 0.409 730 K N -0.136 120.390 120.400 0.211 0.000 2.148 730 K HA -0.162 4.162 4.320 0.007 0.000 0.204 730 K C 2.072 178.768 176.600 0.159 0.000 1.050 730 K CA 1.264 57.642 56.287 0.152 0.000 0.942 730 K CB -0.193 32.360 32.500 0.088 0.000 0.724 730 K HN 0.165 nan 8.250 nan 0.000 0.446 731 F N 0.401 120.397 119.950 0.076 0.000 2.146 731 F HA -0.242 4.289 4.527 0.007 0.000 0.298 731 F C 2.251 178.095 175.800 0.074 0.000 1.096 731 F CA 1.297 59.331 58.000 0.057 0.000 1.275 731 F CB -0.259 38.763 39.000 0.038 0.000 1.008 731 F HN 0.009 nan 8.300 nan 0.000 0.480 732 Y N 0.932 121.328 120.300 0.159 0.000 2.128 732 Y HA -0.265 4.290 4.550 0.007 0.000 0.284 732 Y C 2.796 178.719 175.900 0.040 0.000 1.154 732 Y CA 2.194 60.333 58.100 0.066 0.000 1.149 732 Y CB -0.557 37.917 38.460 0.024 0.000 0.976 732 Y HN -0.009 nan 8.280 nan 0.000 0.505 733 R N 0.846 121.505 120.500 0.265 0.000 2.091 733 R HA -0.248 4.097 4.340 0.007 0.000 0.238 733 R C 2.462 178.757 176.300 -0.009 0.000 1.136 733 R CA 2.061 58.282 56.100 0.203 0.000 0.959 733 R CB -0.369 30.064 30.300 0.221 0.000 0.856 733 R HN 0.381 nan 8.270 nan 0.000 0.437 734 K N -0.079 120.269 120.400 -0.087 0.000 2.074 734 K HA -0.192 4.132 4.320 0.007 0.000 0.209 734 K C 0.884 177.373 176.600 -0.186 0.000 1.048 734 K CA 2.245 58.439 56.287 -0.155 0.000 0.926 734 K CB 0.025 32.350 32.500 -0.292 0.000 0.713 734 K HN 0.226 nan 8.250 nan 0.000 0.444 735 D N -0.621 119.617 120.400 -0.271 0.000 2.277 735 D HA 0.043 4.687 4.640 0.007 0.000 0.209 735 D C 1.657 177.796 176.300 -0.269 0.000 0.970 735 D CA 0.981 54.821 54.000 -0.266 0.000 0.874 735 D CB 0.077 40.697 40.800 -0.299 0.000 0.982 735 D HN 0.330 nan 8.370 nan 0.000 0.504 736 A N 0.285 122.885 122.820 -0.367 0.000 1.930 736 A HA 0.331 4.655 4.320 0.007 0.000 0.215 736 A C 1.879 179.401 177.584 -0.103 0.000 1.176 736 A CA 1.581 53.429 52.037 -0.315 0.000 0.632 736 A CB -0.454 18.254 19.000 -0.487 0.000 0.819 736 A HN 0.272 nan 8.150 nan 0.000 0.445 737 G N -0.854 107.923 108.800 -0.040 0.000 2.137 737 G HA2 -0.209 3.756 3.960 0.007 0.000 0.237 737 G HA3 -0.209 3.756 3.960 0.007 0.000 0.237 737 G C 0.389 175.329 174.900 0.066 0.000 1.002 737 G CA 0.667 45.774 45.100 0.012 0.000 0.702 737 G HN 1.183 nan 8.290 nan 0.000 0.515 738 S N 0.440 116.228 115.700 0.147 0.000 2.494 738 S HA 0.616 5.090 4.470 0.007 0.000 0.312 738 S C 0.658 175.388 174.600 0.217 0.000 1.121 738 S CA -0.497 57.830 58.200 0.212 0.000 1.068 738 S CB -0.243 63.130 63.200 0.287 0.000 1.141 738 S HN 0.470 nan 8.310 nan 0.000 0.527 739 L N 4.644 125.929 121.223 0.103 0.000 2.331 739 L HA 0.564 4.908 4.340 0.007 0.000 0.275 739 L C 0.333 177.228 176.870 0.042 0.000 1.022 739 L CA -0.757 54.103 54.840 0.033 0.000 0.812 739 L CB 1.655 43.714 42.059 0.001 0.000 1.257 739 L HN 0.523 nan 8.230 nan 0.000 0.435 740 M N 2.447 122.054 119.600 0.011 0.000 2.162 740 M HA 0.428 4.912 4.480 0.007 0.000 0.356 740 M C 0.185 176.487 176.300 0.003 0.000 1.303 740 M CA -0.203 55.106 55.300 0.015 0.000 1.116 740 M CB 1.081 33.686 32.600 0.009 0.000 1.632 740 M HN 0.766 nan 8.290 nan 0.000 0.469 741 A N 6.901 129.723 122.820 0.003 0.000 2.425 741 A HA 0.329 4.653 4.320 0.007 0.000 0.242 741 A C -2.071 175.523 177.584 0.016 0.000 1.077 741 A CA -1.213 50.826 52.037 0.003 0.000 0.781 741 A CB -0.448 18.552 19.000 0.000 0.000 1.020 741 A HN 0.762 nan 8.150 nan 0.000 0.494 742 P HA -0.173 nan 4.420 nan 0.000 0.216 742 P C 1.605 178.956 177.300 0.086 0.000 1.150 742 P CA 1.529 64.673 63.100 0.073 0.000 0.837 742 P CB -0.029 31.716 31.700 0.075 0.000 0.786 743 M N -0.119 119.506 119.600 0.042 0.000 2.117 743 M HA -0.135 4.349 4.480 0.007 0.000 0.262 743 M C 1.132 177.499 176.300 0.110 0.000 1.065 743 M CA 1.904 57.237 55.300 0.056 0.000 1.114 743 M CB -1.267 31.333 32.600 -0.000 0.000 1.361 743 M HN -0.256 nan 8.290 nan 0.000 0.408 744 D N 0.229 120.652 120.400 0.038 0.000 2.144 744 D HA -0.047 4.597 4.640 0.007 0.000 0.199 744 D C 2.009 178.255 176.300 -0.090 0.000 0.984 744 D CA 1.717 55.707 54.000 -0.017 0.000 0.834 744 D CB -0.442 40.335 40.800 -0.037 0.000 0.955 744 D HN 0.507 nan 8.370 nan 0.000 0.465 745 A N 0.318 123.100 122.820 -0.063 0.000 1.933 745 A HA -0.153 4.172 4.320 0.007 0.000 0.218 745 A C 2.098 179.655 177.584 -0.046 0.000 1.175 745 A CA 1.000 52.958 52.037 -0.132 0.000 0.628 745 A CB -0.996 18.013 19.000 0.015 0.000 0.814 745 A HN 0.295 nan 8.150 nan 0.000 0.444 746 F N 0.701 120.620 119.950 -0.052 0.000 2.095 746 F HA -0.167 4.365 4.527 0.008 0.000 0.298 746 F C 1.823 177.584 175.800 -0.065 0.000 1.104 746 F CA 1.924 59.915 58.000 -0.016 0.000 1.232 746 F CB -0.268 38.737 39.000 0.009 0.000 0.987 746 F HN 0.141 nan 8.300 nan 0.000 0.475 747 L N -0.639 120.543 121.223 -0.067 0.000 2.093 747 L HA -0.246 4.099 4.340 0.007 0.000 0.208 747 L C 2.608 179.315 176.870 -0.271 0.000 1.085 747 L CA 1.104 55.818 54.840 -0.209 0.000 0.755 747 L CB -1.008 41.026 42.059 -0.043 0.000 0.904 747 L HN 0.317 nan 8.230 nan 0.000 0.435 748 C N -0.297 118.815 119.300 -0.314 0.000 2.446 748 C HA -0.088 4.376 4.460 0.007 0.000 0.277 748 C C 3.157 178.012 174.990 -0.225 0.000 1.275 748 C CA 0.626 59.401 59.018 -0.406 0.000 1.727 748 C CB -0.995 26.168 27.740 -0.962 0.000 2.010 748 C HN 0.609 nan 8.230 nan 0.000 0.486 749 A N 0.437 123.158 122.820 -0.165 0.000 1.902 749 A HA -0.228 4.096 4.320 0.007 0.000 0.217 749 A C 2.311 179.831 177.584 -0.107 0.000 1.181 749 A CA 1.793 53.854 52.037 0.040 0.000 0.623 749 A CB -0.637 18.377 19.000 0.024 0.000 0.818 749 A HN 0.652 nan 8.150 nan 0.000 0.443 750 R N -0.682 119.648 120.500 -0.283 0.000 2.075 750 R HA -0.089 4.256 4.340 0.007 0.000 0.232 750 R C 2.286 178.459 176.300 -0.212 0.000 1.126 750 R CA 1.416 57.321 56.100 -0.326 0.000 0.963 750 R CB -0.636 29.333 30.300 -0.553 0.000 0.858 750 R HN 0.468 nan 8.270 nan 0.000 0.435 751 G N 0.748 109.435 108.800 -0.188 0.000 2.422 751 G HA2 -0.284 3.681 3.960 0.007 0.000 0.218 751 G HA3 -0.284 3.681 3.960 0.007 0.000 0.218 751 G C 1.411 176.343 174.900 0.054 0.000 1.146 751 G CA 0.619 45.684 45.100 -0.058 0.000 0.769 751 G HN 0.296 nan 8.290 nan 0.000 0.547 752 M N 0.035 119.659 119.600 0.040 0.000 2.394 752 M HA 0.048 4.532 4.480 0.007 0.000 0.264 752 M C 2.082 178.396 176.300 0.022 0.000 1.073 752 M CA 0.825 56.163 55.300 0.065 0.000 1.111 752 M CB 0.068 32.743 32.600 0.126 0.000 1.401 752 M HN -0.020 nan 8.290 nan 0.000 0.448 753 K N -0.082 120.313 120.400 -0.008 0.000 2.218 753 K HA -0.116 4.209 4.320 0.007 0.000 0.205 753 K C 1.636 178.238 176.600 0.004 0.000 1.046 753 K CA 1.873 58.147 56.287 -0.021 0.000 0.933 753 K CB -1.140 31.329 32.500 -0.051 0.000 0.728 753 K HN 0.523 nan 8.250 nan 0.000 0.454 754 T N -1.900 112.675 114.554 0.034 0.000 3.134 754 T HA 0.147 4.501 4.350 0.007 0.000 0.260 754 T C 1.500 176.230 174.700 0.050 0.000 1.027 754 T CA -0.350 61.780 62.100 0.050 0.000 0.913 754 T CB 0.036 68.956 68.868 0.086 0.000 1.046 754 T HN -0.073 nan 8.240 nan 0.000 0.553 755 L N 2.410 123.655 121.223 0.036 0.000 2.012 755 L HA 0.135 4.479 4.340 0.007 0.000 0.210 755 L C -0.944 175.908 176.870 -0.029 0.000 1.073 755 L CA 1.960 56.812 54.840 0.019 0.000 0.748 755 L CB -1.143 40.911 42.059 -0.009 0.000 0.891 755 L HN 0.109 nan 8.230 nan 0.000 0.431 756 P HA -0.161 nan 4.420 nan 0.000 0.215 756 P C 1.954 179.240 177.300 -0.024 0.000 1.157 756 P CA 1.275 64.328 63.100 -0.078 0.000 0.863 756 P CB -0.093 31.576 31.700 -0.052 0.000 0.787 757 I N -0.457 120.118 120.570 0.007 0.000 2.252 757 I HA -0.176 3.999 4.170 0.007 0.000 0.245 757 I C 2.176 178.311 176.117 0.030 0.000 1.102 757 I CA 1.384 62.698 61.300 0.025 0.000 1.385 757 I CB -0.629 37.384 38.000 0.022 0.000 1.064 757 I HN -0.214 nan 8.210 nan 0.000 0.414 758 R N -0.733 119.788 120.500 0.035 0.000 2.083 758 R HA -0.167 4.177 4.340 0.007 0.000 0.237 758 R C 2.174 178.561 176.300 0.145 0.000 1.137 758 R CA 1.696 57.822 56.100 0.044 0.000 0.951 758 R CB -0.428 29.932 30.300 0.100 0.000 0.851 758 R HN 0.298 nan 8.270 nan 0.000 0.434 759 M N 0.680 120.368 119.600 0.146 0.000 2.108 759 M HA -0.199 4.286 4.480 0.007 0.000 0.261 759 M C 2.237 178.717 176.300 0.299 0.000 1.066 759 M CA 1.568 56.960 55.300 0.153 0.000 1.107 759 M CB -1.029 31.402 32.600 -0.281 0.000 1.356 759 M HN 0.231 nan 8.290 nan 0.000 0.406 760 Q N 0.315 120.250 119.800 0.224 0.000 2.061 760 Q HA -0.183 4.161 4.340 0.007 0.000 0.204 760 Q C 2.036 178.141 176.000 0.176 0.000 0.984 760 Q CA 1.683 57.637 55.803 0.251 0.000 0.846 760 Q CB -0.090 28.738 28.738 0.150 0.000 0.902 760 Q HN 0.516 nan 8.270 nan 0.000 0.421 761 I N -0.083 120.548 120.570 0.102 0.000 2.202 761 I HA -0.296 3.878 4.170 0.007 0.000 0.242 761 I C 2.372 178.539 176.117 0.083 0.000 1.091 761 I CA 0.985 62.311 61.300 0.043 0.000 1.368 761 I CB -0.587 37.385 38.000 -0.046 0.000 1.058 761 I HN 0.316 nan 8.210 nan 0.000 0.410 762 H N 0.373 119.526 119.070 0.139 0.000 2.289 762 H HA -0.261 4.301 4.556 0.010 0.000 0.296 762 H C 2.252 177.691 175.328 0.185 0.000 1.091 762 H CA 2.242 58.395 56.048 0.175 0.000 1.274 762 H CB -0.418 29.469 29.762 0.208 0.000 1.364 762 H HN 0.371 nan 8.280 nan 0.000 0.490 763 M N 0.545 120.342 119.600 0.329 0.000 2.065 763 M HA -0.171 4.314 4.480 0.007 0.000 0.259 763 M C 2.126 178.528 176.300 0.171 0.000 1.071 763 M CA 1.802 57.244 55.300 0.238 0.000 1.109 763 M CB 0.098 32.775 32.600 0.128 0.000 1.313 763 M HN 0.033 nan 8.290 nan 0.000 0.408 764 E N 0.673 120.949 120.200 0.127 0.000 2.077 764 E HA -0.157 4.198 4.350 0.007 0.000 0.193 764 E C 1.692 178.333 176.600 0.069 0.000 0.989 764 E CA 1.470 57.913 56.400 0.073 0.000 0.800 764 E CB -0.751 28.983 29.700 0.055 0.000 0.746 764 E HN 0.701 nan 8.360 nan 0.000 0.452 765 N N -0.009 118.749 118.700 0.097 0.000 2.025 765 N HA -0.152 4.593 4.740 0.007 0.000 0.194 765 N C 2.007 177.602 175.510 0.142 0.000 1.044 765 N CA 1.097 54.206 53.050 0.099 0.000 0.851 765 N CB -0.292 38.255 38.487 0.101 0.000 1.036 765 N HN 0.157 nan 8.380 nan 0.000 0.422 766 G N 1.518 110.456 108.800 0.230 0.000 2.440 766 G HA2 -0.217 3.747 3.960 0.007 0.000 0.218 766 G HA3 -0.217 3.747 3.960 0.007 0.000 0.218 766 G C 1.578 176.529 174.900 0.085 0.000 1.154 766 G CA 0.479 45.778 45.100 0.332 0.000 0.767 766 G HN 0.148 nan 8.290 nan 0.000 0.552 767 L N -0.234 120.954 121.223 -0.057 0.000 2.046 767 L HA -0.059 4.285 4.340 0.007 0.000 0.208 767 L C 3.025 179.758 176.870 -0.228 0.000 1.077 767 L CA 1.444 56.072 54.840 -0.354 0.000 0.747 767 L CB -0.223 41.690 42.059 -0.244 0.000 0.896 767 L HN 0.175 nan 8.230 nan 0.000 0.432 768 K N -0.797 119.556 120.400 -0.078 0.000 2.057 768 K HA -0.139 4.186 4.320 0.007 0.000 0.207 768 K C 1.972 178.585 176.600 0.021 0.000 1.049 768 K CA 1.237 57.506 56.287 -0.030 0.000 0.931 768 K CB -0.190 32.306 32.500 -0.006 0.000 0.714 768 K HN 0.095 nan 8.250 nan 0.000 0.440 769 V N 1.293 121.248 119.914 0.067 0.000 2.343 769 V HA -0.254 3.870 4.120 0.007 0.000 0.247 769 V C 2.306 178.498 176.094 0.163 0.000 1.051 769 V CA 2.040 64.438 62.300 0.164 0.000 1.036 769 V CB -0.652 31.318 31.823 0.246 0.000 0.654 769 V HN 0.363 nan 8.190 nan 0.000 0.451 770 A N -0.275 122.525 122.820 -0.032 0.000 1.933 770 A HA -0.215 4.110 4.320 0.007 0.000 0.218 770 A C 2.298 179.785 177.584 -0.161 0.000 1.175 770 A CA 1.814 53.699 52.037 -0.253 0.000 0.628 770 A CB -0.374 18.137 19.000 -0.815 0.000 0.814 770 A HN 0.550 nan 8.150 nan 0.000 0.444 771 K N -1.556 118.760 120.400 -0.140 0.000 2.103 771 K HA -0.043 4.281 4.320 0.007 0.000 0.204 771 K C 1.776 178.374 176.600 -0.003 0.000 1.052 771 K CA 1.287 57.520 56.287 -0.089 0.000 0.945 771 K CB -0.312 32.133 32.500 -0.090 0.000 0.722 771 K HN 0.555 nan 8.250 nan 0.000 0.443 772 F N 2.107 122.015 119.950 -0.069 0.000 2.069 772 F HA -0.229 4.304 4.527 0.009 0.000 0.298 772 F C 1.840 177.627 175.800 -0.022 0.000 1.113 772 F CA 1.385 59.366 58.000 -0.033 0.000 1.214 772 F CB -0.170 38.813 39.000 -0.028 0.000 0.978 772 F HN -0.128 nan 8.300 nan 0.000 0.474 773 L N 0.229 121.333 121.223 -0.199 0.000 2.046 773 L HA -0.232 4.112 4.340 0.007 0.000 0.208 773 L C 2.515 179.261 176.870 -0.206 0.000 1.077 773 L CA 1.890 56.536 54.840 -0.323 0.000 0.747 773 L CB -0.897 40.981 42.059 -0.301 0.000 0.896 773 L HN 0.282 nan 8.230 nan 0.000 0.432 774 E N 0.417 120.541 120.200 -0.126 0.000 2.153 774 E HA -0.273 4.081 4.350 0.007 0.000 0.194 774 E C 1.893 178.442 176.600 -0.084 0.000 0.988 774 E CA 1.412 57.767 56.400 -0.076 0.000 0.811 774 E CB 0.185 29.843 29.700 -0.070 0.000 0.746 774 E HN 0.606 nan 8.360 nan 0.000 0.466 775 Q N -0.875 118.849 119.800 -0.127 0.000 2.319 775 Q HA 0.054 4.398 4.340 0.007 0.000 0.202 775 Q C 0.452 176.352 176.000 -0.167 0.000 0.896 775 Q CA 0.223 55.953 55.803 -0.122 0.000 0.942 775 Q CB 0.006 28.685 28.738 -0.097 0.000 1.083 775 Q HN 0.147 nan 8.270 nan 0.000 0.510 776 H N 2.159 121.028 119.070 -0.334 0.000 2.652 776 H HA 0.007 4.568 4.556 0.007 0.000 0.349 776 H C 0.862 176.085 175.328 -0.174 0.000 1.099 776 H CA 0.560 56.405 56.048 -0.338 0.000 1.417 776 H CB 1.227 30.680 29.762 -0.515 0.000 1.457 776 H HN 0.458 nan 8.280 nan 0.000 0.568 777 E N 4.108 124.094 120.200 -0.357 0.000 2.338 777 E HA -0.146 4.208 4.350 0.007 0.000 0.197 777 E C 0.567 177.191 176.600 0.040 0.000 1.007 777 E CA 0.965 57.279 56.400 -0.143 0.000 0.849 777 E CB 0.012 29.593 29.700 -0.198 0.000 0.774 777 E HN 0.545 nan 8.360 nan 0.000 0.506 778 K N 0.253 120.813 120.400 0.267 0.000 2.393 778 K HA 0.186 4.510 4.320 0.007 0.000 0.193 778 K C 0.196 176.887 176.600 0.152 0.000 1.026 778 K CA -0.053 56.359 56.287 0.209 0.000 1.064 778 K CB 0.620 33.260 32.500 0.234 0.000 0.833 778 K HN 0.090 nan 8.250 nan 0.000 0.521 779 I N 1.672 122.325 120.570 0.138 0.000 2.321 779 I HA 0.040 4.215 4.170 0.007 0.000 0.291 779 I C 1.426 177.605 176.117 0.104 0.000 0.998 779 I CA -0.174 61.200 61.300 0.123 0.000 1.227 779 I CB 1.437 39.475 38.000 0.062 0.000 1.368 779 I HN -0.227 nan 8.210 nan 0.000 0.466 780 V N 5.854 125.841 119.914 0.121 0.000 2.453 780 V HA -0.092 4.033 4.120 0.007 0.000 0.247 780 V C 0.665 176.817 176.094 0.097 0.000 1.048 780 V CA 1.385 63.741 62.300 0.094 0.000 1.049 780 V CB -0.816 31.061 31.823 0.090 0.000 0.672 780 V HN 0.933 nan 8.190 nan 0.000 0.457 781 K N -1.578 118.904 120.400 0.137 0.000 2.610 781 K HA 0.632 4.957 4.320 0.007 0.000 0.278 781 K C -1.835 174.894 176.600 0.214 0.000 0.964 781 K CA -0.782 55.592 56.287 0.144 0.000 0.859 781 K CB 2.066 34.646 32.500 0.133 0.000 1.434 781 K HN -0.233 nan 8.250 nan 0.000 0.410 782 V N 1.410 121.441 119.914 0.194 0.000 2.487 782 V HA 0.362 4.486 4.120 0.007 0.000 0.298 782 V C -0.715 175.504 176.094 0.208 0.000 1.028 782 V CA -0.821 61.627 62.300 0.246 0.000 0.860 782 V CB 1.534 33.439 31.823 0.136 0.000 0.991 782 V HN 0.818 nan 8.190 nan 0.000 0.427 783 N N 3.761 122.610 118.700 0.248 0.000 2.767 783 N HA 0.243 4.987 4.740 0.007 0.000 0.238 783 N C -0.984 174.396 175.510 -0.216 0.000 1.083 783 N CA -0.309 52.792 53.050 0.084 0.000 0.964 783 N CB 0.299 38.929 38.487 0.239 0.000 1.252 783 N HN 0.669 nan 8.380 nan 0.000 0.512 784 H N 3.089 121.819 119.070 -0.566 0.000 2.589 784 H HA 0.232 4.792 4.556 0.007 0.000 0.335 784 H C -2.033 172.804 175.328 -0.818 0.000 1.019 784 H CA -2.063 53.592 56.048 -0.655 0.000 1.213 784 H CB 2.182 31.485 29.762 -0.764 0.000 1.472 784 H HN 0.289 nan 8.280 nan 0.000 0.508 785 P HA -0.049 nan 4.420 nan 0.000 0.225 785 P C 1.049 178.262 177.300 -0.145 0.000 1.148 785 P CA 1.055 63.964 63.100 -0.319 0.000 0.779 785 P CB 0.098 31.756 31.700 -0.070 0.000 0.780 786 G N -0.747 107.805 108.800 -0.414 0.000 3.088 786 G HA2 0.171 4.135 3.960 0.007 0.000 0.217 786 G HA3 0.171 4.135 3.960 0.007 0.000 0.217 786 G C 0.464 175.060 174.900 -0.507 0.000 1.159 786 G CA -0.201 44.418 45.100 -0.801 0.000 0.760 786 G HN 0.195 nan 8.290 nan 0.000 0.550 787 L N 0.567 121.547 121.223 -0.405 0.000 2.305 787 L HA 0.272 4.616 4.340 0.007 0.000 0.281 787 L C 1.570 178.136 176.870 -0.506 0.000 1.085 787 L CA -0.499 54.105 54.840 -0.394 0.000 0.813 787 L CB 1.726 43.646 42.059 -0.232 0.000 1.157 787 L HN 0.128 nan 8.230 nan 0.000 0.436 788 E N 1.228 121.123 120.200 -0.509 0.000 2.160 788 E HA -0.218 4.137 4.350 0.007 0.000 0.195 788 E C 1.948 178.462 176.600 -0.143 0.000 0.991 788 E CA 1.700 57.845 56.400 -0.425 0.000 0.810 788 E CB 0.219 29.794 29.700 -0.209 0.000 0.742 788 E HN 0.757 nan 8.360 nan 0.000 0.466 789 S N -0.559 115.094 115.700 -0.079 0.000 2.474 789 S HA -0.128 4.346 4.470 0.007 0.000 0.235 789 S C 0.673 175.322 174.600 0.082 0.000 0.997 789 S CA -0.090 58.113 58.200 0.005 0.000 0.949 789 S CB -0.382 62.824 63.200 0.009 0.000 0.766 789 S HN 0.249 nan 8.310 nan 0.000 0.517 790 F N 4.450 124.372 119.950 -0.047 0.000 2.504 790 F HA 0.431 4.963 4.527 0.008 0.000 0.369 790 F C -2.631 173.208 175.800 0.065 0.000 1.082 790 F CA -2.874 55.137 58.000 0.018 0.000 1.216 790 F CB 0.286 39.303 39.000 0.028 0.000 1.108 790 F HN -0.019 nan 8.300 nan 0.000 0.554 791 P HA 0.239 nan 4.420 nan 0.000 0.266 791 P C 0.347 177.377 177.300 -0.449 0.000 1.215 791 P CA 0.942 63.783 63.100 -0.432 0.000 0.763 791 P CB 0.584 32.017 31.700 -0.445 0.000 0.806 792 G N 2.459 111.201 108.800 -0.096 0.000 2.194 792 G HA2 -0.315 3.649 3.960 0.007 0.000 0.236 792 G HA3 -0.315 3.649 3.960 0.007 0.000 0.236 792 G C 1.219 176.252 174.900 0.222 0.000 0.987 792 G CA 0.311 45.439 45.100 0.047 0.000 0.635 792 G HN 0.685 nan 8.290 nan 0.000 0.520 793 H N 0.888 120.084 119.070 0.209 0.000 2.353 793 H HA -0.123 4.438 4.556 0.007 0.000 0.298 793 H C 1.960 177.386 175.328 0.164 0.000 1.103 793 H CA 2.006 58.191 56.048 0.228 0.000 1.293 793 H CB 0.116 29.981 29.762 0.173 0.000 1.372 793 H HN 0.430 nan 8.280 nan 0.000 0.501 794 D N 0.450 120.835 120.400 -0.025 0.000 2.144 794 D HA -0.077 4.567 4.640 0.007 0.000 0.200 794 D C 2.485 178.745 176.300 -0.066 0.000 0.978 794 D CA 0.755 54.695 54.000 -0.100 0.000 0.833 794 D CB -0.087 40.713 40.800 -0.001 0.000 0.961 794 D HN 0.496 nan 8.370 nan 0.000 0.470 795 I N 0.893 121.461 120.570 -0.003 0.000 2.353 795 I HA -0.182 3.992 4.170 0.007 0.000 0.248 795 I C 2.420 178.553 176.117 0.026 0.000 1.119 795 I CA 0.689 61.998 61.300 0.015 0.000 1.417 795 I CB -0.113 37.909 38.000 0.036 0.000 1.078 795 I HN -0.091 nan 8.210 nan 0.000 0.421 796 A N 0.879 123.741 122.820 0.070 0.000 1.898 796 A HA -0.248 4.077 4.320 0.007 0.000 0.216 796 A C 2.402 180.018 177.584 0.054 0.000 1.181 796 A CA 1.755 53.867 52.037 0.125 0.000 0.620 796 A CB -0.501 18.675 19.000 0.294 0.000 0.819 796 A HN 0.344 nan 8.150 nan 0.000 0.442 797 K N -0.006 120.382 120.400 -0.020 0.000 2.147 797 K HA -0.154 4.171 4.320 0.007 0.000 0.205 797 K C 1.851 178.404 176.600 -0.078 0.000 1.049 797 K CA 1.617 57.861 56.287 -0.070 0.000 0.936 797 K CB -0.152 32.253 32.500 -0.158 0.000 0.722 797 K HN 0.468 nan 8.250 nan 0.000 0.446 798 K N 0.141 120.506 120.400 -0.059 0.000 2.076 798 K HA -0.088 4.237 4.320 0.007 0.000 0.204 798 K C 2.073 178.653 176.600 -0.033 0.000 1.051 798 K CA 1.304 57.567 56.287 -0.040 0.000 0.949 798 K CB 0.095 32.578 32.500 -0.029 0.000 0.726 798 K HN 0.255 nan 8.250 nan 0.000 0.443 799 Q N -0.499 119.287 119.800 -0.023 0.000 2.356 799 Q HA 0.178 4.522 4.340 0.007 0.000 0.205 799 Q C 0.311 176.300 176.000 -0.017 0.000 0.901 799 Q CA 0.235 56.031 55.803 -0.012 0.000 0.938 799 Q CB 0.575 29.316 28.738 0.005 0.000 1.081 799 Q HN 0.234 nan 8.270 nan 0.000 0.517 800 M N -0.444 119.125 119.600 -0.051 0.000 2.662 800 M HA 0.267 4.752 4.480 0.007 0.000 0.310 800 M C 0.345 176.556 176.300 -0.148 0.000 1.204 800 M CA -0.356 54.896 55.300 -0.080 0.000 0.891 800 M CB 1.950 34.482 32.600 -0.113 0.000 1.732 800 M HN -0.108 nan 8.290 nan 0.000 0.467 801 T N -2.521 111.968 114.554 -0.108 0.000 3.092 801 T HA 0.541 4.895 4.350 0.007 0.000 0.258 801 T C 0.449 174.922 174.700 -0.378 0.000 1.031 801 T CA 0.083 62.108 62.100 -0.125 0.000 0.925 801 T CB 0.080 68.973 68.868 0.041 0.000 1.036 801 T HN 0.938 nan 8.240 nan 0.000 0.544 802 G N -0.079 108.277 108.800 -0.740 0.000 2.428 802 G HA2 0.517 4.482 3.960 0.007 0.000 0.304 802 G HA3 0.517 4.482 3.960 0.007 0.000 0.304 802 G C -2.342 171.799 174.900 -1.264 0.000 1.303 802 G CA -1.098 43.112 45.100 -1.484 0.000 0.825 802 G HN 0.212 nan 8.290 nan 0.000 0.484 803 Y N -0.372 119.581 120.300 -0.578 0.000 2.462 803 Y HA 0.626 5.180 4.550 0.007 0.000 0.346 803 Y C 1.006 176.891 175.900 -0.025 0.000 0.976 803 Y CA -0.253 57.759 58.100 -0.147 0.000 1.044 803 Y CB 2.132 40.593 38.460 0.001 0.000 1.230 803 Y HN 0.846 nan 8.280 nan 0.000 0.455 804 G N 0.202 109.082 108.800 0.135 0.000 2.683 804 G HA2 0.333 4.297 3.960 0.007 0.000 0.260 804 G HA3 0.333 4.297 3.960 0.007 0.000 0.260 804 G C 0.245 175.197 174.900 0.087 0.000 1.238 804 G CA -0.223 44.839 45.100 -0.062 0.000 0.934 804 G HN 0.730 nan 8.290 nan 0.000 0.534 805 S N -1.664 114.132 115.700 0.160 0.000 2.651 805 S HA 0.294 4.769 4.470 0.007 0.000 0.246 805 S C 0.187 174.969 174.600 0.305 0.000 1.039 805 S CA -0.427 57.969 58.200 0.328 0.000 1.013 805 S CB 0.380 63.821 63.200 0.402 0.000 0.861 805 S HN 0.421 nan 8.310 nan 0.000 0.485 806 T N 3.478 118.097 114.554 0.109 0.000 2.758 806 T HA 0.711 5.065 4.350 0.007 0.000 0.285 806 T C -0.714 174.042 174.700 0.093 0.000 0.981 806 T CA -0.492 61.542 62.100 -0.110 0.000 0.965 806 T CB 0.363 68.879 68.868 -0.586 0.000 0.927 806 T HN 0.510 nan 8.240 nan 0.000 0.448 807 F N 1.529 121.494 119.950 0.025 0.000 2.741 807 F HA 0.797 5.328 4.527 0.006 0.000 0.313 807 F C -2.018 173.864 175.800 0.137 0.000 1.153 807 F CA -1.967 56.071 58.000 0.064 0.000 0.931 807 F CB 0.734 39.728 39.000 -0.011 0.000 1.335 807 F HN 0.423 nan 8.300 nan 0.000 0.460 808 L N 1.115 122.508 121.223 0.283 0.000 2.319 808 L HA 0.974 5.318 4.340 0.007 0.000 0.267 808 L C -1.001 176.074 176.870 0.341 0.000 1.011 808 L CA -1.476 53.441 54.840 0.128 0.000 0.818 808 L CB 1.504 43.566 42.059 0.006 0.000 1.316 808 L HN 0.835 nan 8.230 nan 0.000 0.432 809 F N -1.935 118.094 119.950 0.132 0.000 2.613 809 F HA 0.786 5.318 4.527 0.008 0.000 0.314 809 F C -0.535 175.323 175.800 0.097 0.000 1.075 809 F CA -0.922 57.166 58.000 0.147 0.000 0.945 809 F CB 1.573 40.679 39.000 0.176 0.000 1.310 809 F HN 0.812 nan 8.300 nan 0.000 0.467 810 E N 2.939 123.294 120.200 0.258 0.000 2.151 810 E HA 0.414 4.768 4.350 0.007 0.000 0.275 810 E C -1.013 175.700 176.600 0.189 0.000 0.936 810 E CA -0.934 55.550 56.400 0.140 0.000 0.777 810 E CB 1.091 30.865 29.700 0.122 0.000 1.108 810 E HN 0.598 nan 8.360 nan 0.000 0.401 811 M N 3.129 122.810 119.600 0.135 0.000 2.494 811 M HA 0.256 4.740 4.480 0.007 0.000 0.300 811 M C 0.880 177.246 176.300 0.111 0.000 1.189 811 M CA -0.174 55.211 55.300 0.141 0.000 0.982 811 M CB 0.860 33.532 32.600 0.120 0.000 1.534 811 M HN 0.516 nan 8.290 nan 0.000 0.488 812 K N 0.288 120.747 120.400 0.098 0.000 2.217 812 K HA -0.033 4.292 4.320 0.007 0.000 0.202 812 K C 0.661 177.311 176.600 0.083 0.000 1.051 812 K CA 0.856 57.191 56.287 0.081 0.000 0.952 812 K CB 0.199 32.740 32.500 0.068 0.000 0.736 812 K HN 0.803 nan 8.250 nan 0.000 0.453 813 S N -2.046 113.710 115.700 0.093 0.000 2.705 813 S HA 0.202 4.676 4.470 0.007 0.000 0.280 813 S C 0.272 174.969 174.600 0.163 0.000 1.174 813 S CA -0.994 57.277 58.200 0.119 0.000 0.823 813 S CB 0.385 63.643 63.200 0.097 0.000 1.162 813 S HN 0.119 nan 8.310 nan 0.000 0.487 814 F N 1.107 121.083 119.950 0.044 0.000 2.259 814 F HA 0.104 4.636 4.527 0.008 0.000 0.298 814 F C 2.256 178.068 175.800 0.019 0.000 1.088 814 F CA 1.818 59.844 58.000 0.043 0.000 1.358 814 F CB -0.062 38.960 39.000 0.037 0.000 1.040 814 F HN 0.739 nan 8.300 nan 0.000 0.505 815 E N 0.829 120.983 120.200 -0.077 0.000 2.077 815 E HA -0.153 4.202 4.350 0.007 0.000 0.193 815 E C 2.250 178.764 176.600 -0.144 0.000 0.989 815 E CA 1.377 57.677 56.400 -0.167 0.000 0.800 815 E CB -0.596 29.085 29.700 -0.032 0.000 0.746 815 E HN 0.437 nan 8.360 nan 0.000 0.452 816 A N 0.692 123.480 122.820 -0.054 0.000 1.883 816 A HA -0.151 4.174 4.320 0.007 0.000 0.217 816 A C 2.402 179.970 177.584 -0.028 0.000 1.186 816 A CA 2.330 54.357 52.037 -0.018 0.000 0.624 816 A CB -1.012 18.008 19.000 0.033 0.000 0.822 816 A HN 0.331 nan 8.150 nan 0.000 0.444 817 A N -0.275 122.516 122.820 -0.047 0.000 1.858 817 A HA -0.192 4.132 4.320 0.007 0.000 0.216 817 A C 2.137 179.645 177.584 -0.126 0.000 1.190 817 A CA 2.147 54.160 52.037 -0.039 0.000 0.617 817 A CB -0.550 18.467 19.000 0.028 0.000 0.827 817 A HN 0.562 nan 8.150 nan 0.000 0.443 818 K N -0.246 119.953 120.400 -0.336 0.000 2.074 818 K HA -0.212 4.112 4.320 0.007 0.000 0.209 818 K C 2.116 178.640 176.600 -0.127 0.000 1.048 818 K CA 1.990 58.062 56.287 -0.359 0.000 0.926 818 K CB -0.184 31.940 32.500 -0.626 0.000 0.713 818 K HN 0.432 nan 8.250 nan 0.000 0.444 819 K N 0.167 120.524 120.400 -0.072 0.000 2.057 819 K HA -0.152 4.172 4.320 0.007 0.000 0.207 819 K C 2.095 178.771 176.600 0.127 0.000 1.049 819 K CA 1.243 57.561 56.287 0.051 0.000 0.931 819 K CB -0.145 32.339 32.500 -0.027 0.000 0.714 819 K HN 0.103 nan 8.250 nan 0.000 0.440 820 L N 0.924 122.186 121.223 0.065 0.000 2.005 820 L HA -0.125 4.219 4.340 0.007 0.000 0.207 820 L C 2.016 178.945 176.870 0.099 0.000 1.072 820 L CA 1.720 56.617 54.840 0.095 0.000 0.744 820 L CB -0.350 41.779 42.059 0.118 0.000 0.895 820 L HN 0.180 nan 8.230 nan 0.000 0.433 821 M N -0.840 118.795 119.600 0.058 0.000 2.202 821 M HA -0.210 4.274 4.480 0.007 0.000 0.262 821 M C 1.633 177.937 176.300 0.007 0.000 1.063 821 M CA 1.760 57.080 55.300 0.033 0.000 1.097 821 M CB -0.275 32.326 32.600 0.001 0.000 1.382 821 M HN 0.363 nan 8.290 nan 0.000 0.413 822 E N -1.702 118.495 120.200 -0.004 0.000 2.474 822 E HA -0.019 4.335 4.350 0.007 0.000 0.195 822 E C 0.133 176.560 176.600 -0.287 0.000 1.039 822 E CA 0.266 56.594 56.400 -0.121 0.000 0.881 822 E CB 0.265 29.871 29.700 -0.157 0.000 0.970 822 E HN 0.579 nan 8.360 nan 0.000 0.486 823 H N -0.273 118.792 119.070 -0.009 0.000 2.475 823 H HA 0.267 4.827 4.556 0.007 0.000 0.276 823 H C -0.565 174.766 175.328 0.005 0.000 1.126 823 H CA -0.157 55.890 56.048 -0.002 0.000 1.023 823 H CB 0.285 30.046 29.762 -0.002 0.000 1.669 823 H HN -0.088 nan 8.280 nan 0.000 0.573 824 L N 0.942 122.201 121.223 0.060 0.000 2.307 824 L HA 0.278 4.623 4.340 0.007 0.000 0.282 824 L C 0.846 177.727 176.870 0.019 0.000 1.051 824 L CA -0.523 54.344 54.840 0.045 0.000 0.804 824 L CB 1.426 43.510 42.059 0.041 0.000 1.197 824 L HN 0.129 nan 8.230 nan 0.000 0.431 825 K N 1.923 122.334 120.400 0.019 0.000 2.348 825 K HA 0.119 4.444 4.320 0.007 0.000 0.194 825 K C 1.295 177.896 176.600 0.003 0.000 1.052 825 K CA 0.528 56.819 56.287 0.008 0.000 1.004 825 K CB 0.555 33.062 32.500 0.010 0.000 0.873 825 K HN 0.439 nan 8.250 nan 0.000 0.523 826 V N 1.042 120.958 119.914 0.004 0.000 2.599 826 V HA -0.000 4.124 4.120 0.007 0.000 0.237 826 V C 1.181 177.276 176.094 0.003 0.000 1.081 826 V CA 0.181 62.481 62.300 0.001 0.000 1.107 826 V CB -0.096 31.725 31.823 -0.003 0.000 0.808 826 V HN 0.105 nan 8.190 nan 0.000 0.486 827 C N 2.225 121.530 119.300 0.009 0.000 2.563 827 C HA 0.282 4.747 4.460 0.007 0.000 0.411 827 C C 0.937 175.932 174.990 0.007 0.000 1.386 827 C CA 0.124 59.149 59.018 0.012 0.000 1.703 827 C CB -1.044 26.711 27.740 0.026 0.000 2.596 827 C HN 0.496 nan 8.230 nan 0.000 0.605 828 T N 4.354 118.910 114.554 0.003 0.000 2.771 828 T HA 0.340 4.695 4.350 0.007 0.000 0.281 828 T C -0.202 174.498 174.700 0.001 0.000 0.982 828 T CA -0.365 61.734 62.100 -0.001 0.000 0.978 828 T CB 0.954 69.820 68.868 -0.005 0.000 0.930 828 T HN 0.479 nan 8.240 nan 0.000 0.447 829 L N 4.319 125.542 121.223 -0.000 0.000 2.385 829 L HA 0.603 4.947 4.340 0.007 0.000 0.281 829 L C -0.075 176.799 176.870 0.007 0.000 1.106 829 L CA 0.342 55.185 54.840 0.004 0.000 0.856 829 L CB -1.239 40.819 42.059 -0.002 0.000 1.186 829 L HN 0.869 nan 8.230 nan 0.000 0.453 830 A N 4.025 126.852 122.820 0.012 0.000 2.590 830 A HA 0.581 4.905 4.320 0.007 0.000 0.296 830 A C -0.745 176.850 177.584 0.019 0.000 1.050 830 A CA -0.224 51.821 52.037 0.013 0.000 0.697 830 A CB 0.540 19.541 19.000 0.002 0.000 1.277 830 A HN 1.040 nan 8.150 nan 0.000 0.411 831 V N -0.038 119.893 119.914 0.029 0.000 3.336 831 V HA 0.892 5.017 4.120 0.007 0.000 0.304 831 V C 0.567 176.667 176.094 0.009 0.000 1.073 831 V CA 0.633 62.956 62.300 0.039 0.000 1.074 831 V CB 0.890 32.753 31.823 0.068 0.000 1.161 831 V HN 2.906 nan 8.190 nan 0.000 0.460 832 S N 0.263 115.966 115.700 0.004 0.000 4.096 832 S HA 0.048 4.523 4.470 0.007 0.000 0.650 832 S C -1.022 173.520 174.600 -0.097 0.000 1.154 832 S CA 0.464 58.635 58.200 -0.048 0.000 1.313 832 S CB -1.200 61.966 63.200 -0.056 0.000 0.336 832 S HN 2.602 nan 8.310 nan 0.000 1.523 833 L N -1.334 119.781 121.223 -0.181 0.000 2.892 833 L HA 0.841 5.186 4.340 0.007 0.000 0.269 833 L C 0.922 177.483 176.870 -0.516 0.000 1.058 833 L CA 0.008 54.660 54.840 -0.312 0.000 0.923 833 L CB 0.801 42.643 42.059 -0.362 0.000 1.518 833 L HN 2.271 nan 8.230 nan 0.000 0.402 834 G N -0.593 107.702 108.800 -0.842 0.000 2.153 834 G HA2 -0.210 3.754 3.960 0.007 0.000 0.252 834 G HA3 -0.210 3.754 3.960 0.007 0.000 0.252 834 G C 0.254 174.788 174.900 -0.610 0.000 0.994 834 G CA 0.213 44.422 45.100 -1.485 0.000 0.698 834 G HN 0.821 nan 8.290 nan 0.000 0.521 835 C N -0.456 118.667 119.300 -0.294 0.000 2.500 835 C HA 0.485 4.949 4.460 0.007 0.000 0.367 835 C C 2.559 177.561 174.990 0.020 0.000 1.283 835 C CA -0.118 58.831 59.018 -0.116 0.000 2.456 835 C CB 1.121 28.807 27.740 -0.091 0.000 2.457 835 C HN 0.900 nan 8.230 nan 0.000 0.632 836 V N 0.065 119.948 119.914 -0.051 0.000 2.490 836 V HA -0.062 4.062 4.120 0.007 0.000 0.250 836 V C 0.792 176.869 176.094 -0.029 0.000 1.061 836 V CA 1.832 64.090 62.300 -0.070 0.000 1.064 836 V CB -0.983 30.719 31.823 -0.201 0.000 0.670 836 V HN 0.938 nan 8.190 nan 0.000 0.461 837 D N -0.058 120.331 120.400 -0.018 0.000 2.326 837 D HA 0.202 4.846 4.640 0.007 0.000 0.251 837 D C -0.386 175.920 176.300 0.010 0.000 1.023 837 D CA -0.424 53.572 54.000 -0.006 0.000 0.966 837 D CB 1.419 42.212 40.800 -0.013 0.000 1.156 837 D HN 0.166 nan 8.370 nan 0.000 0.494 838 T N 1.347 115.909 114.554 0.014 0.000 2.814 838 T HA 0.284 4.638 4.350 0.007 0.000 0.297 838 T C 0.003 174.703 174.700 -0.001 0.000 0.956 838 T CA -0.442 61.668 62.100 0.017 0.000 1.123 838 T CB 0.164 69.047 68.868 0.026 0.000 0.902 838 T HN 0.161 nan 8.240 nan 0.000 0.528 839 L N 3.675 124.888 121.223 -0.016 0.000 2.334 839 L HA 0.705 5.049 4.340 0.007 0.000 0.272 839 L C -0.087 176.771 176.870 -0.020 0.000 1.020 839 L CA -0.830 53.996 54.840 -0.023 0.000 0.812 839 L CB 1.521 43.554 42.059 -0.044 0.000 1.264 839 L HN 0.630 nan 8.230 nan 0.000 0.439 840 I N 0.763 121.329 120.570 -0.006 0.000 2.802 840 I HA 0.481 4.656 4.170 0.007 0.000 0.298 840 I C -1.228 174.895 176.117 0.011 0.000 1.176 840 I CA -0.240 61.061 61.300 0.001 0.000 1.025 840 I CB 2.127 40.145 38.000 0.030 0.000 1.243 840 I HN 0.593 nan 8.210 nan 0.000 0.424 841 E N 3.953 124.159 120.200 0.010 0.000 2.412 841 E HA 0.241 4.595 4.350 0.007 0.000 0.279 841 E C -1.942 174.701 176.600 0.071 0.000 0.984 841 E CA -0.702 55.726 56.400 0.046 0.000 0.788 841 E CB 2.084 31.809 29.700 0.043 0.000 1.277 841 E HN 0.680 nan 8.360 nan 0.000 0.455 842 H N 3.945 123.025 119.070 0.016 0.000 2.725 842 H HA 0.368 4.928 4.556 0.007 0.000 0.283 842 H C -2.087 173.275 175.328 0.055 0.000 1.110 842 H CA -1.953 54.112 56.048 0.029 0.000 1.289 842 H CB 1.455 31.260 29.762 0.073 0.000 1.400 842 H HN 0.214 nan 8.280 nan 0.000 0.493 843 P HA -0.193 nan 4.420 nan 0.000 0.215 843 P C 1.330 178.572 177.300 -0.095 0.000 1.153 843 P CA 2.000 65.055 63.100 -0.076 0.000 0.853 843 P CB 0.162 31.777 31.700 -0.140 0.000 0.788 844 A N -0.004 122.624 122.820 -0.319 0.000 1.948 844 A HA -0.210 4.114 4.320 0.007 0.000 0.220 844 A C 2.159 179.751 177.584 0.013 0.000 1.177 844 A CA 2.649 54.588 52.037 -0.163 0.000 0.636 844 A CB -1.387 17.489 19.000 -0.206 0.000 0.815 844 A HN 0.386 nan 8.150 nan 0.000 0.449 845 S N -3.176 112.616 115.700 0.155 0.000 2.603 845 S HA 0.494 4.968 4.470 0.007 0.000 0.232 845 S C 1.012 175.702 174.600 0.150 0.000 1.016 845 S CA 0.238 58.556 58.200 0.196 0.000 0.976 845 S CB 0.030 63.397 63.200 0.278 0.000 0.921 845 S HN 0.444 nan 8.310 nan 0.000 0.516 846 M N 1.153 120.834 119.600 0.136 0.000 3.105 846 M HA 0.190 4.675 4.480 0.007 0.000 0.157 846 M C 2.259 178.607 176.300 0.080 0.000 1.882 846 M CA 0.852 56.216 55.300 0.107 0.000 1.650 846 M CB -0.661 32.015 32.600 0.126 0.000 0.973 846 M HN 0.246 nan 8.290 nan 0.000 0.629 847 T N -1.497 113.131 114.554 0.123 0.000 2.803 847 T HA -0.158 4.197 4.350 0.007 0.000 0.269 847 T C 0.821 175.442 174.700 -0.131 0.000 1.052 847 T CA 1.660 63.817 62.100 0.095 0.000 1.136 847 T CB -0.559 68.470 68.868 0.268 0.000 0.864 847 T HN 0.414 nan 8.240 nan 0.000 0.467 848 H N -0.088 118.964 119.070 -0.030 0.000 2.467 848 H HA 0.750 5.311 4.556 0.007 0.000 0.275 848 H C 1.650 176.940 175.328 -0.062 0.000 1.131 848 H CA -0.116 55.891 56.048 -0.069 0.000 0.989 848 H CB 0.069 29.795 29.762 -0.060 0.000 1.696 848 H HN 0.430 nan 8.280 nan 0.000 0.574 849 A N 0.588 123.417 122.820 0.015 0.000 1.968 849 A HA 0.082 4.407 4.320 0.007 0.000 0.217 849 A C 2.217 179.785 177.584 -0.026 0.000 1.169 849 A CA 1.357 53.398 52.037 0.005 0.000 0.638 849 A CB -0.317 18.691 19.000 0.013 0.000 0.812 849 A HN 0.447 nan 8.150 nan 0.000 0.446 850 A N -0.426 122.356 122.820 -0.063 0.000 2.218 850 A HA 0.380 4.704 4.320 0.007 0.000 0.209 850 A C 1.124 178.660 177.584 -0.081 0.000 1.168 850 A CA 0.607 52.596 52.037 -0.079 0.000 0.804 850 A CB -0.798 18.140 19.000 -0.104 0.000 0.834 850 A HN 1.010 nan 8.150 nan 0.000 0.482 851 V N 0.959 120.831 119.914 -0.070 0.000 2.529 851 V HA 0.324 4.448 4.120 0.007 0.000 0.292 851 V C -2.661 173.413 176.094 -0.034 0.000 1.028 851 V CA -1.987 60.281 62.300 -0.053 0.000 1.074 851 V CB 0.339 32.148 31.823 -0.023 0.000 0.958 851 V HN 0.241 nan 8.190 nan 0.000 0.481 852 P HA 0.071 nan 4.420 nan 0.000 0.264 852 P C 0.644 177.932 177.300 -0.020 0.000 1.183 852 P CA 0.270 63.352 63.100 -0.030 0.000 0.763 852 P CB 0.601 32.283 31.700 -0.029 0.000 0.807 853 E N 3.552 123.739 120.200 -0.021 0.000 2.086 853 E HA -0.353 4.002 4.350 0.007 0.000 0.205 853 E C 1.706 178.299 176.600 -0.013 0.000 1.027 853 E CA 1.913 58.303 56.400 -0.018 0.000 0.830 853 E CB -0.817 28.871 29.700 -0.019 0.000 0.751 853 E HN 0.476 nan 8.360 nan 0.000 0.456 854 N N 0.092 118.785 118.700 -0.012 0.000 2.058 854 N HA -0.249 4.495 4.740 0.007 0.000 0.200 854 N C 2.019 177.528 175.510 -0.002 0.000 1.033 854 N CA 2.472 55.518 53.050 -0.007 0.000 0.880 854 N CB -0.414 38.068 38.487 -0.008 0.000 1.069 854 N HN 0.285 nan 8.380 nan 0.000 0.461 855 I N 0.630 121.199 120.570 -0.001 0.000 2.394 855 I HA -0.207 3.967 4.170 0.007 0.000 0.251 855 I C 2.711 178.833 176.117 0.008 0.000 1.136 855 I CA 0.639 61.943 61.300 0.008 0.000 1.425 855 I CB -0.186 37.820 38.000 0.010 0.000 1.079 855 I HN 0.300 nan 8.210 nan 0.000 0.425 856 M N 0.362 119.963 119.600 0.002 0.000 2.175 856 M HA -0.179 4.306 4.480 0.007 0.000 0.264 856 M C 2.436 178.730 176.300 -0.011 0.000 1.063 856 M CA 1.754 57.053 55.300 -0.003 0.000 1.119 856 M CB -0.094 32.502 32.600 -0.007 0.000 1.377 856 M HN 0.128 nan 8.290 nan 0.000 0.415 857 R N -0.255 120.240 120.500 -0.008 0.000 2.090 857 R HA -0.068 4.277 4.340 0.007 0.000 0.228 857 R C 2.110 178.408 176.300 -0.002 0.000 1.110 857 R CA 0.977 57.073 56.100 -0.008 0.000 0.973 857 R CB -0.241 30.055 30.300 -0.007 0.000 0.869 857 R HN 0.381 nan 8.270 nan 0.000 0.440 858 K N 1.008 121.409 120.400 0.002 0.000 2.113 858 K HA -0.207 4.117 4.320 0.007 0.000 0.208 858 K C 2.035 178.640 176.600 0.008 0.000 1.047 858 K CA 1.496 57.788 56.287 0.008 0.000 0.928 858 K CB -0.025 32.483 32.500 0.014 0.000 0.716 858 K HN 0.297 nan 8.250 nan 0.000 0.446 859 Q N -0.731 119.071 119.800 0.003 0.000 2.369 859 Q HA -0.022 4.323 4.340 0.007 0.000 0.206 859 Q C 0.884 176.876 176.000 -0.013 0.000 0.963 859 Q CA 0.664 56.464 55.803 -0.005 0.000 0.894 859 Q CB 0.286 29.013 28.738 -0.019 0.000 0.965 859 Q HN 0.524 nan 8.270 nan 0.000 0.475 860 G N 1.634 110.427 108.800 -0.011 0.000 2.221 860 G HA2 -0.269 3.695 3.960 0.007 0.000 0.265 860 G HA3 -0.269 3.695 3.960 0.007 0.000 0.265 860 G C -0.056 174.828 174.900 -0.025 0.000 1.041 860 G CA -0.013 45.081 45.100 -0.009 0.000 0.807 860 G HN 0.308 nan 8.290 nan 0.000 0.502 861 I N 1.775 122.316 120.570 -0.048 0.000 2.315 861 I HA 0.470 4.645 4.170 0.007 0.000 0.291 861 I C 0.906 176.984 176.117 -0.065 0.000 1.006 861 I CA 0.078 61.331 61.300 -0.080 0.000 1.265 861 I CB 1.335 39.259 38.000 -0.126 0.000 1.387 861 I HN 0.316 nan 8.210 nan 0.000 0.475 862 T N 2.525 117.041 114.554 -0.064 0.000 2.916 862 T HA 0.442 4.797 4.350 0.007 0.000 0.292 862 T C -2.322 172.353 174.700 -0.042 0.000 1.064 862 T CA -2.026 60.050 62.100 -0.040 0.000 1.011 862 T CB 1.981 70.846 68.868 -0.006 0.000 1.152 862 T HN 0.179 nan 8.240 nan 0.000 0.510 863 P HA 0.084 nan 4.420 nan 0.000 0.231 863 P C 0.572 178.065 177.300 0.322 0.000 1.158 863 P CA 0.643 63.814 63.100 0.118 0.000 0.763 863 P CB 0.024 31.696 31.700 -0.046 0.000 0.805 864 E N -1.169 119.128 120.200 0.162 0.000 2.474 864 E HA 0.102 4.457 4.350 0.007 0.000 0.194 864 E C 0.333 176.973 176.600 0.066 0.000 1.041 864 E CA 0.095 56.590 56.400 0.159 0.000 0.874 864 E CB -0.189 29.579 29.700 0.113 0.000 0.914 864 E HN 0.268 nan 8.360 nan 0.000 0.498 865 L N 0.860 122.074 121.223 -0.016 0.000 2.312 865 L HA 0.402 4.746 4.340 0.007 0.000 0.281 865 L C -0.419 176.322 176.870 -0.215 0.000 1.070 865 L CA -0.863 53.900 54.840 -0.128 0.000 0.805 865 L CB 1.270 43.255 42.059 -0.124 0.000 1.174 865 L HN -0.197 nan 8.230 nan 0.000 0.434 866 V N 3.497 123.152 119.914 -0.431 0.000 2.540 866 V HA 0.433 4.558 4.120 0.007 0.000 0.302 866 V C -0.115 175.634 176.094 -0.574 0.000 1.035 866 V CA -0.681 61.315 62.300 -0.507 0.000 0.873 866 V CB 2.073 33.463 31.823 -0.722 0.000 0.992 866 V HN 0.687 nan 8.190 nan 0.000 0.428 867 R N 4.081 124.413 120.500 -0.279 0.000 2.255 867 R HA 0.647 4.991 4.340 0.007 0.000 0.326 867 R C -1.150 175.054 176.300 -0.161 0.000 0.986 867 R CA -0.472 55.515 56.100 -0.188 0.000 0.847 867 R CB 1.324 31.589 30.300 -0.058 0.000 1.111 867 R HN 0.775 nan 8.270 nan 0.000 0.452 868 I N 2.155 122.587 120.570 -0.231 0.000 2.493 868 I HA 0.227 4.402 4.170 0.007 0.000 0.298 868 I C -0.771 175.175 176.117 -0.284 0.000 0.998 868 I CA -0.256 60.920 61.300 -0.206 0.000 1.137 868 I CB 2.039 39.967 38.000 -0.121 0.000 1.310 868 I HN 0.512 nan 8.210 nan 0.000 0.445 869 S N 6.642 122.253 115.700 -0.147 0.000 2.577 869 S HA 0.423 4.897 4.470 0.007 0.000 0.294 869 S C -0.755 173.846 174.600 0.001 0.000 1.161 869 S CA -0.588 57.546 58.200 -0.111 0.000 1.143 869 S CB 0.391 63.497 63.200 -0.156 0.000 0.991 869 S HN 0.396 nan 8.310 nan 0.000 0.475 870 V N 5.379 125.356 119.914 0.106 0.000 2.508 870 V HA 0.441 4.566 4.120 0.007 0.000 0.281 870 V C 1.463 177.729 176.094 0.286 0.000 1.041 870 V CA 0.116 62.528 62.300 0.186 0.000 1.016 870 V CB 0.670 32.652 31.823 0.265 0.000 0.984 870 V HN 0.869 nan 8.190 nan 0.000 0.478 871 G N 3.757 112.664 108.800 0.180 0.000 2.509 871 G HA2 0.461 4.425 3.960 0.007 0.000 0.269 871 G HA3 0.461 4.425 3.960 0.007 0.000 0.269 871 G C 0.537 175.416 174.900 -0.036 0.000 1.416 871 G CA -0.383 44.807 45.100 0.151 0.000 1.052 871 G HN 0.928 nan 8.290 nan 0.000 0.542 872 I N -2.088 118.377 120.570 -0.175 0.000 3.891 872 I HA 0.396 4.570 4.170 0.007 0.000 0.331 872 I C -0.082 175.980 176.117 -0.091 0.000 1.406 872 I CA -0.381 60.797 61.300 -0.203 0.000 1.139 872 I CB -0.047 37.775 38.000 -0.298 0.000 1.056 872 I HN 0.101 nan 8.210 nan 0.000 0.399 873 E N 2.221 122.390 120.200 -0.052 0.000 2.442 873 E HA -0.001 4.353 4.350 0.007 0.000 0.260 873 E C 0.374 176.958 176.600 -0.028 0.000 1.148 873 E CA -0.108 56.272 56.400 -0.032 0.000 0.976 873 E CB 0.166 29.855 29.700 -0.019 0.000 0.967 873 E HN 0.271 nan 8.360 nan 0.000 0.454 874 N N 1.222 119.907 118.700 -0.025 0.000 2.365 874 N HA -0.112 4.633 4.740 0.007 0.000 0.265 874 N C 0.708 176.203 175.510 -0.026 0.000 1.288 874 N CA 0.191 53.227 53.050 -0.024 0.000 0.869 874 N CB 0.984 39.456 38.487 -0.024 0.000 1.071 874 N HN 0.391 nan 8.380 nan 0.000 0.480 875 V N 3.815 123.715 119.914 -0.023 0.000 2.469 875 V HA -0.222 3.902 4.120 0.007 0.000 0.251 875 V C 1.239 177.298 176.094 -0.058 0.000 1.064 875 V CA 1.979 64.264 62.300 -0.025 0.000 1.066 875 V CB -0.309 31.507 31.823 -0.012 0.000 0.667 875 V HN 0.647 nan 8.190 nan 0.000 0.461 876 D N -0.026 120.337 120.400 -0.062 0.000 2.178 876 D HA -0.141 4.503 4.640 0.007 0.000 0.201 876 D C 1.837 178.083 176.300 -0.090 0.000 0.980 876 D CA 1.501 55.449 54.000 -0.087 0.000 0.842 876 D CB -0.280 40.481 40.800 -0.066 0.000 0.948 876 D HN 0.543 nan 8.370 nan 0.000 0.472 877 D N 0.214 120.577 120.400 -0.061 0.000 2.149 877 D HA -0.038 4.607 4.640 0.007 0.000 0.201 877 D C 2.316 178.582 176.300 -0.057 0.000 0.972 877 D CA 0.305 54.274 54.000 -0.052 0.000 0.835 877 D CB 0.007 40.788 40.800 -0.033 0.000 0.966 877 D HN 0.288 nan 8.370 nan 0.000 0.476 878 I N 0.820 121.357 120.570 -0.054 0.000 2.202 878 I HA -0.197 3.977 4.170 0.007 0.000 0.242 878 I C 2.474 178.533 176.117 -0.096 0.000 1.091 878 I CA 0.706 61.979 61.300 -0.045 0.000 1.368 878 I CB -0.139 37.854 38.000 -0.011 0.000 1.058 878 I HN -0.098 nan 8.210 nan 0.000 0.410 879 I N 0.842 121.304 120.570 -0.179 0.000 2.208 879 I HA -0.320 3.854 4.170 0.007 0.000 0.245 879 I C 2.754 178.647 176.117 -0.374 0.000 1.097 879 I CA 1.500 62.557 61.300 -0.406 0.000 1.363 879 I CB -0.466 37.198 38.000 -0.560 0.000 1.051 879 I HN 0.213 nan 8.210 nan 0.000 0.413 880 A N 0.081 122.766 122.820 -0.224 0.000 1.930 880 A HA -0.268 4.056 4.320 0.007 0.000 0.217 880 A C 1.981 179.524 177.584 -0.070 0.000 1.175 880 A CA 2.074 54.030 52.037 -0.136 0.000 0.627 880 A CB -0.609 18.337 19.000 -0.089 0.000 0.815 880 A HN 0.414 nan 8.150 nan 0.000 0.443 881 D N 0.153 120.520 120.400 -0.055 0.000 2.092 881 D HA -0.148 4.497 4.640 0.007 0.000 0.193 881 D C 1.868 178.172 176.300 0.007 0.000 0.994 881 D CA 1.487 55.478 54.000 -0.014 0.000 0.828 881 D CB -0.269 40.527 40.800 -0.008 0.000 0.963 881 D HN 0.409 nan 8.370 nan 0.000 0.450 882 L N 0.118 121.340 121.223 -0.001 0.000 2.042 882 L HA -0.165 4.180 4.340 0.007 0.000 0.210 882 L C 2.655 179.570 176.870 0.075 0.000 1.076 882 L CA 1.294 56.159 54.840 0.042 0.000 0.749 882 L CB -0.523 41.576 42.059 0.066 0.000 0.893 882 L HN 0.077 nan 8.230 nan 0.000 0.432 883 K N -0.069 120.373 120.400 0.071 0.000 2.009 883 K HA -0.272 4.052 4.320 0.007 0.000 0.210 883 K C 2.285 178.954 176.600 0.115 0.000 1.049 883 K CA 1.642 58.031 56.287 0.170 0.000 0.929 883 K CB -0.209 32.343 32.500 0.087 0.000 0.714 883 K HN 0.220 nan 8.250 nan 0.000 0.440 884 Q N 0.691 120.526 119.800 0.058 0.000 2.096 884 Q HA -0.224 4.121 4.340 0.007 0.000 0.208 884 Q C 1.793 177.823 176.000 0.050 0.000 0.993 884 Q CA 2.314 58.146 55.803 0.048 0.000 0.862 884 Q CB -0.304 28.452 28.738 0.031 0.000 0.915 884 Q HN 0.435 nan 8.270 nan 0.000 0.416 885 A N 0.721 123.574 122.820 0.054 0.000 1.897 885 A HA -0.036 4.289 4.320 0.007 0.000 0.215 885 A C 2.264 179.865 177.584 0.030 0.000 1.181 885 A CA 0.932 53.001 52.037 0.053 0.000 0.620 885 A CB -0.601 18.448 19.000 0.082 0.000 0.821 885 A HN 0.432 nan 8.150 nan 0.000 0.443 886 L N -0.482 120.761 121.223 0.034 0.000 2.549 886 L HA -0.136 4.209 4.340 0.007 0.000 0.230 886 L C 1.984 178.907 176.870 0.089 0.000 1.162 886 L CA 0.933 55.789 54.840 0.027 0.000 0.834 886 L CB -0.336 41.649 42.059 -0.124 0.000 0.947 886 L HN 0.475 nan 8.230 nan 0.000 0.452 887 E N -0.632 119.612 120.200 0.072 0.000 2.400 887 E HA 0.105 4.459 4.350 0.007 0.000 0.195 887 E C 0.813 177.420 176.600 0.012 0.000 1.012 887 E CA -0.252 56.185 56.400 0.061 0.000 0.875 887 E CB 0.370 30.108 29.700 0.063 0.000 0.859 887 E HN 0.379 nan 8.360 nan 0.000 0.498 888 L N 0.000 121.206 121.223 -0.028 0.000 2.949 888 L HA 0.000 4.344 4.340 0.007 0.000 0.249 888 L CA 0.000 54.794 54.840 -0.077 0.000 0.813 888 L CB 0.000 41.945 42.059 -0.190 0.000 0.961 888 L HN 0.000 nan 8.230 nan 0.000 0.502