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 1qcn_1_B DATA FIRST_RESID 499 DATA SEQUENCE GSXSFIPVAE DSDFPIQNLP YGVFSTQSNP KPRIGVAIGD QILDLSVIKH DATA SEQUENCE LFTGPALSKH QHVFDETTLN NFXGLGQAAW KEARASLQNL LSASQARLRD DATA SEQUENCE DKELRQRAFT SQASATXHLP ATIGDYTDFY SSRQHATNVG IXFRGKENAL DATA SEQUENCE LPNWLHLPVG YHGRASSIVV SGTPIRRPXG QXRPDNSKPP VYGACRLLDX DATA SEQUENCE ELEXAFFVGP GNRFGEPIPI SKAHEHIFGX VLXNDWSARD IQQWEYVPLG DATA SEQUENCE PFLGKSFGTT ISPWVVPXDA LXPFVVPNPK QDPKPLPYLC HSQPYTFDIN DATA SEQUENCE LSVSLKGEGX SQAATICRSN FKHXYWTXLQ QLTHHSVNGC NLRPGDLLAS DATA SEQUENCE GTISGSDPES FGSXLELSWK GTKAIDVGQG QTRTFLLDGD EVIITGHCQG DATA SEQUENCE DGYRVGFGQC AGKVLPALSP 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 499 G HA2 0.000 nan 3.960 nan 0.000 0.244 499 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 499 G C 0.000 174.853 174.900 -0.078 0.000 0.946 499 G CA 0.000 45.077 45.100 -0.038 0.000 0.502 503 F N 1.493 121.409 119.950 -0.056 0.000 2.502 503 F HA 0.502 5.030 4.527 0.000 0.000 0.298 503 F C 0.644 176.377 175.800 -0.111 0.000 1.111 503 F CA -0.109 57.849 58.000 -0.070 0.000 1.445 503 F CB -0.098 38.865 39.000 -0.060 0.000 1.081 503 F HN 0.292 nan 8.300 nan 0.000 0.558 504 I N 3.401 123.640 120.570 -0.552 0.000 2.416 504 I HA 0.234 4.404 4.170 0.000 0.000 0.288 504 I C -2.247 173.733 176.117 -0.227 0.000 1.051 504 I CA -2.526 58.520 61.300 -0.423 0.000 1.375 504 I CB 0.298 37.954 38.000 -0.573 0.000 1.407 504 I HN -0.128 nan 8.210 nan 0.000 0.516 505 P HA 0.103 nan 4.420 nan 0.000 0.267 505 P C -0.699 176.543 177.300 -0.097 0.000 1.205 505 P CA 0.053 63.096 63.100 -0.095 0.000 0.765 505 P CB 0.603 32.260 31.700 -0.071 0.000 0.828 506 V N 3.358 123.226 119.914 -0.077 0.000 2.443 506 V HA 0.504 4.624 4.120 0.000 0.000 0.293 506 V C 0.327 176.393 176.094 -0.046 0.000 1.021 506 V CA -1.048 61.212 62.300 -0.065 0.000 0.848 506 V CB 1.418 33.199 31.823 -0.070 0.000 0.998 506 V HN 0.659 nan 8.190 nan 0.000 0.424 507 A N 2.952 125.745 122.820 -0.044 0.000 2.498 507 A HA 0.192 4.512 4.320 0.000 0.000 0.239 507 A C 1.356 178.917 177.584 -0.037 0.000 1.068 507 A CA 0.416 52.429 52.037 -0.039 0.000 0.766 507 A CB 0.089 19.064 19.000 -0.042 0.000 1.003 507 A HN 1.042 nan 8.150 nan 0.000 0.497 508 E N 0.698 120.882 120.200 -0.028 0.000 2.171 508 E HA -0.233 4.117 4.350 0.000 0.000 0.197 508 E C 0.072 176.649 176.600 -0.038 0.000 0.997 508 E CA 1.818 58.208 56.400 -0.017 0.000 0.810 508 E CB 0.064 29.756 29.700 -0.013 0.000 0.738 508 E HN 0.714 nan 8.360 nan 0.000 0.467 509 D N 0.177 120.537 120.400 -0.068 0.000 2.368 509 D HA 0.050 4.690 4.640 0.000 0.000 0.218 509 D C -0.205 176.005 176.300 -0.150 0.000 1.112 509 D CA 0.079 54.011 54.000 -0.113 0.000 0.834 509 D CB 0.400 41.129 40.800 -0.119 0.000 0.953 509 D HN -0.029 nan 8.370 nan 0.000 0.505 510 S N 0.394 116.017 115.700 -0.127 0.000 2.572 510 S HA -0.032 4.438 4.470 0.000 0.000 0.279 510 S C 1.034 175.455 174.600 -0.299 0.000 1.341 510 S CA -0.318 57.778 58.200 -0.174 0.000 1.043 510 S CB 0.965 64.103 63.200 -0.104 0.000 0.887 510 S HN -0.065 nan 8.310 nan 0.000 0.516 511 D N 2.466 122.528 120.400 -0.563 0.000 2.312 511 D HA 0.042 4.682 4.640 0.000 0.000 0.211 511 D C -0.061 175.648 176.300 -0.984 0.000 0.964 511 D CA 1.028 54.497 54.000 -0.885 0.000 0.877 511 D CB -0.061 39.866 40.800 -1.455 0.000 0.924 511 D HN 0.627 nan 8.370 nan 0.000 0.515 512 F N 1.014 120.851 119.950 -0.189 0.000 2.664 512 F HA 0.299 4.827 4.527 0.000 0.000 0.322 512 F C -2.008 173.678 175.800 -0.190 0.000 1.324 512 F CA -1.959 55.896 58.000 -0.242 0.000 1.154 512 F CB 0.787 39.571 39.000 -0.360 0.000 1.236 512 F HN -0.199 nan 8.300 nan 0.000 0.532 513 P HA 0.095 nan 4.420 nan 0.000 0.289 513 P C 1.270 178.520 177.300 -0.084 0.000 1.299 513 P CA -0.278 62.792 63.100 -0.049 0.000 0.766 513 P CB 1.806 33.500 31.700 -0.011 0.000 1.226 514 I N -0.445 120.053 120.570 -0.120 0.000 2.756 514 I HA -0.239 3.931 4.170 0.000 0.000 0.262 514 I C 1.812 177.850 176.117 -0.132 0.000 1.225 514 I CA 1.328 62.551 61.300 -0.129 0.000 1.472 514 I CB -0.128 37.794 38.000 -0.130 0.000 1.094 514 I HN 0.223 nan 8.210 nan 0.000 0.454 515 Q N 0.087 119.784 119.800 -0.172 0.000 2.435 515 Q HA -0.098 4.242 4.340 0.000 0.000 0.207 515 Q C 1.623 177.595 176.000 -0.045 0.000 0.956 515 Q CA 0.708 56.410 55.803 -0.169 0.000 0.917 515 Q CB -0.118 28.377 28.738 -0.404 0.000 0.997 515 Q HN 0.459 nan 8.270 nan 0.000 0.497 516 N N 0.375 119.046 118.700 -0.048 0.000 2.349 516 N HA 0.047 4.787 4.740 0.000 0.000 0.202 516 N C -0.306 175.142 175.510 -0.104 0.000 1.041 516 N CA 0.511 53.529 53.050 -0.054 0.000 0.970 516 N CB 0.228 38.678 38.487 -0.061 0.000 1.173 516 N HN 0.140 nan 8.380 nan 0.000 0.493 517 L N 0.309 121.443 121.223 -0.148 0.000 3.664 517 L HA -0.135 4.205 4.340 0.000 0.000 0.560 517 L C -2.449 174.194 176.870 -0.379 0.000 1.285 517 L CA -0.545 54.142 54.840 -0.255 0.000 0.864 517 L CB -1.657 40.276 42.059 -0.210 0.000 1.512 517 L HN 0.289 nan 8.230 nan 0.000 0.853 518 P HA 0.318 nan 4.420 nan 0.000 0.276 518 P C -0.786 176.451 177.300 -0.105 0.000 1.244 518 P CA -0.034 62.980 63.100 -0.142 0.000 0.801 518 P CB 0.537 32.257 31.700 0.034 0.000 1.006 519 Y N -0.356 120.173 120.300 0.382 0.000 2.360 519 Y HA 0.685 5.235 4.550 0.000 0.000 0.337 519 Y C 1.197 177.342 175.900 0.408 0.000 1.039 519 Y CA 0.047 58.400 58.100 0.422 0.000 1.109 519 Y CB 1.840 40.553 38.460 0.422 0.000 1.201 519 Y HN 0.506 nan 8.280 nan 0.000 0.458 520 G N 0.671 109.709 108.800 0.396 0.000 2.708 520 G HA2 0.608 4.568 3.960 0.000 0.000 0.289 520 G HA3 0.608 4.568 3.960 0.000 0.000 0.289 520 G C -2.145 172.758 174.900 0.005 0.000 1.416 520 G CA -0.826 44.204 45.100 -0.117 0.000 0.829 520 G HN 0.404 nan 8.290 nan 0.000 0.480 521 V N 0.848 120.722 119.914 -0.067 0.000 2.448 521 V HA 0.764 4.884 4.120 0.000 0.000 0.295 521 V C -0.601 175.587 176.094 0.158 0.000 1.025 521 V CA -0.497 61.839 62.300 0.060 0.000 0.859 521 V CB 0.524 32.358 31.823 0.018 0.000 0.988 521 V HN 0.814 nan 8.190 nan 0.000 0.431 522 F N 2.510 122.484 119.950 0.041 0.000 2.664 522 F HA 0.975 5.502 4.527 0.000 0.000 0.317 522 F C -0.277 175.627 175.800 0.173 0.000 1.108 522 F CA -0.671 57.384 58.000 0.091 0.000 0.957 522 F CB 1.967 40.960 39.000 -0.012 0.000 1.365 522 F HN 0.476 nan 8.300 nan 0.000 0.475 523 S N -0.287 115.508 115.700 0.158 0.000 2.638 523 S HA 0.910 5.380 4.470 0.000 0.000 0.274 523 S C -1.022 173.701 174.600 0.204 0.000 1.157 523 S CA -0.163 58.063 58.200 0.044 0.000 0.826 523 S CB 1.579 64.887 63.200 0.180 0.000 1.139 523 S HN 1.337 nan 8.310 nan 0.000 0.474 524 T N -1.862 112.775 114.554 0.139 0.000 2.865 524 T HA 0.490 4.840 4.350 0.000 0.000 0.294 524 T C 0.564 175.320 174.700 0.093 0.000 1.119 524 T CA -0.840 61.351 62.100 0.152 0.000 1.007 524 T CB 1.343 70.322 68.868 0.184 0.000 1.225 524 T HN 0.559 nan 8.240 nan 0.000 0.515 525 Q N 0.499 120.348 119.800 0.082 0.000 2.135 525 Q HA -0.103 4.238 4.340 0.000 0.000 0.204 525 Q C 2.425 178.455 176.000 0.051 0.000 0.981 525 Q CA 1.963 57.802 55.803 0.059 0.000 0.856 525 Q CB -0.253 28.516 28.738 0.052 0.000 0.902 525 Q HN 0.864 nan 8.270 nan 0.000 0.425 526 S N -0.040 115.695 115.700 0.058 0.000 2.428 526 S HA -0.053 4.417 4.470 0.000 0.000 0.230 526 S C 0.705 175.327 174.600 0.037 0.000 1.014 526 S CA 0.504 58.733 58.200 0.048 0.000 0.957 526 S CB 0.160 63.394 63.200 0.057 0.000 0.784 526 S HN 0.193 nan 8.310 nan 0.000 0.499 527 N N 1.322 120.044 118.700 0.037 0.000 2.533 527 N HA 0.355 5.095 4.740 0.000 0.000 0.289 527 N C -2.683 172.825 175.510 -0.003 0.000 1.103 527 N CA -2.010 51.045 53.050 0.009 0.000 0.877 527 N CB 2.114 40.601 38.487 0.000 0.000 1.419 527 N HN -0.074 nan 8.380 nan 0.000 0.517 528 P HA -0.027 nan 4.420 nan 0.000 0.241 528 P C -0.034 177.230 177.300 -0.060 0.000 1.191 528 P CA 0.362 63.455 63.100 -0.011 0.000 0.771 528 P CB 0.454 32.150 31.700 -0.006 0.000 0.929 529 K N 1.922 122.270 120.400 -0.087 0.000 2.383 529 K HA 0.194 4.514 4.320 0.000 0.000 0.286 529 K C -2.334 174.141 176.600 -0.207 0.000 1.051 529 K CA -1.948 54.260 56.287 -0.131 0.000 0.974 529 K CB 0.130 32.567 32.500 -0.106 0.000 0.968 529 K HN -0.030 nan 8.250 nan 0.000 0.475 530 P HA 0.019 nan 4.420 nan 0.000 0.267 530 P C -1.159 175.975 177.300 -0.276 0.000 1.205 530 P CA 0.203 63.103 63.100 -0.333 0.000 0.765 530 P CB 0.545 31.969 31.700 -0.460 0.000 0.828 531 R N 2.523 122.798 120.500 -0.376 0.000 2.774 531 R HA 0.615 4.955 4.340 0.000 0.000 0.272 531 R C -0.902 175.291 176.300 -0.179 0.000 1.000 531 R CA -1.116 54.802 56.100 -0.304 0.000 0.906 531 R CB 1.087 31.167 30.300 -0.367 0.000 1.227 531 R HN 0.191 nan 8.270 nan 0.000 0.468 532 I N 1.301 121.889 120.570 0.031 0.000 2.471 532 I HA 0.377 4.547 4.170 0.000 0.000 0.286 532 I C 0.480 176.832 176.117 0.392 0.000 1.079 532 I CA 0.175 61.600 61.300 0.208 0.000 1.398 532 I CB 1.354 39.473 38.000 0.198 0.000 1.403 532 I HN 0.839 nan 8.210 nan 0.000 0.530 533 G N 4.871 113.977 108.800 0.511 0.000 2.642 533 G HA2 0.681 4.641 3.960 0.000 0.000 0.293 533 G HA3 0.681 4.641 3.960 0.000 0.000 0.293 533 G C -1.601 173.526 174.900 0.378 0.000 1.341 533 G CA -0.430 44.947 45.100 0.461 0.000 0.916 533 G HN 0.317 nan 8.290 nan 0.000 0.474 534 V N 0.463 120.460 119.914 0.138 0.000 2.540 534 V HA 0.693 4.814 4.120 0.000 0.000 0.302 534 V C 0.496 176.391 176.094 -0.332 0.000 1.035 534 V CA -0.745 61.511 62.300 -0.073 0.000 0.873 534 V CB 1.434 33.147 31.823 -0.184 0.000 0.992 534 V HN 1.180 nan 8.190 nan 0.000 0.428 535 A N 5.050 127.376 122.820 -0.824 0.000 2.363 535 A HA 0.802 5.122 4.320 0.000 0.000 0.270 535 A C -0.710 176.514 177.584 -0.600 0.000 1.121 535 A CA -0.045 51.309 52.037 -1.139 0.000 0.800 535 A CB 0.318 17.808 19.000 -2.517 0.000 1.052 535 A HN 0.934 nan 8.150 nan 0.000 0.493 536 I N 1.960 122.297 120.570 -0.388 0.000 2.611 536 I HA 0.569 4.739 4.170 0.000 0.000 0.287 536 I C 0.558 176.585 176.117 -0.149 0.000 1.184 536 I CA 1.270 62.452 61.300 -0.197 0.000 1.054 536 I CB 1.122 39.031 38.000 -0.153 0.000 1.257 536 I HN 1.721 nan 8.210 nan 0.000 0.435 537 G N 6.494 115.254 108.800 -0.067 0.000 2.591 537 G HA2 -0.332 3.628 3.960 0.000 0.000 0.298 537 G HA3 -0.332 3.628 3.960 0.000 0.000 0.298 537 G C 0.266 175.161 174.900 -0.009 0.000 1.195 537 G CA 0.746 45.817 45.100 -0.049 0.000 0.989 537 G HN 1.158 nan 8.290 nan 0.000 0.551 538 D N 0.639 121.010 120.400 -0.048 0.000 2.402 538 D HA 0.270 4.910 4.640 0.000 0.000 0.216 538 D C 0.808 177.066 176.300 -0.070 0.000 1.128 538 D CA 0.436 54.418 54.000 -0.030 0.000 0.833 538 D CB 0.203 40.995 40.800 -0.012 0.000 0.971 538 D HN 0.499 nan 8.370 nan 0.000 0.503 539 Q N 0.012 119.748 119.800 -0.106 0.000 2.333 539 Q HA 0.590 4.930 4.340 0.000 0.000 0.266 539 Q C -0.229 175.698 176.000 -0.120 0.000 1.053 539 Q CA -0.779 54.985 55.803 -0.065 0.000 0.890 539 Q CB 2.502 31.231 28.738 -0.014 0.000 1.337 539 Q HN 0.150 nan 8.270 nan 0.000 0.474 540 I N 1.452 121.985 120.570 -0.062 0.000 2.533 540 I HA 0.224 4.394 4.170 0.000 0.000 0.290 540 I C -1.047 175.003 176.117 -0.112 0.000 1.056 540 I CA -0.983 60.202 61.300 -0.192 0.000 1.057 540 I CB 2.057 39.772 38.000 -0.475 0.000 1.240 540 I HN 0.275 nan 8.210 nan 0.000 0.423 541 L N 6.152 127.278 121.223 -0.162 0.000 2.257 541 L HA 0.394 4.734 4.340 0.000 0.000 0.290 541 L C -0.125 176.667 176.870 -0.130 0.000 1.044 541 L CA 0.071 54.702 54.840 -0.348 0.000 0.810 541 L CB 0.768 42.611 42.059 -0.358 0.000 1.193 541 L HN 0.433 nan 8.230 nan 0.000 0.425 542 D N 4.743 125.104 120.400 -0.065 0.000 2.342 542 D HA 0.039 4.679 4.640 0.000 0.000 0.260 542 D C 1.158 177.493 176.300 0.057 0.000 1.278 542 D CA 0.182 54.279 54.000 0.163 0.000 0.910 542 D CB 0.763 41.682 40.800 0.198 0.000 1.079 542 D HN 0.670 nan 8.370 nan 0.000 0.496 543 L N 2.907 124.198 121.223 0.113 0.000 2.201 543 L HA -0.177 4.163 4.340 0.000 0.000 0.212 543 L C 2.443 179.373 176.870 0.101 0.000 1.105 543 L CA 0.903 55.779 54.840 0.060 0.000 0.775 543 L CB -0.505 41.587 42.059 0.054 0.000 0.913 543 L HN 0.394 nan 8.230 nan 0.000 0.440 544 S N -0.728 115.056 115.700 0.139 0.000 2.402 544 S HA -0.108 4.362 4.470 0.000 0.000 0.229 544 S C 1.877 176.547 174.600 0.117 0.000 1.021 544 S CA 0.873 59.161 58.200 0.147 0.000 0.974 544 S CB -0.629 62.634 63.200 0.105 0.000 0.800 544 S HN 0.179 nan 8.310 nan 0.000 0.484 545 V N 2.554 122.514 119.914 0.078 0.000 2.427 545 V HA -0.000 4.120 4.120 0.000 0.000 0.248 545 V C 2.127 178.280 176.094 0.097 0.000 1.051 545 V CA 1.765 64.108 62.300 0.071 0.000 1.048 545 V CB -0.799 31.043 31.823 0.031 0.000 0.666 545 V HN 0.820 nan 8.190 nan 0.000 0.456 546 I N -1.533 119.025 120.570 -0.020 0.000 3.941 546 I HA 0.185 4.355 4.170 0.000 0.000 0.335 546 I C 1.927 177.847 176.117 -0.329 0.000 1.402 546 I CA 0.030 61.200 61.300 -0.218 0.000 1.112 546 I CB -0.389 37.400 38.000 -0.353 0.000 1.043 546 I HN 0.200 nan 8.210 nan 0.000 0.395 547 K N 1.976 122.378 120.400 0.003 0.000 2.160 547 K HA -0.256 4.064 4.320 0.000 0.000 0.206 547 K C 1.788 178.480 176.600 0.154 0.000 1.047 547 K CA 2.047 58.452 56.287 0.195 0.000 0.930 547 K CB -0.934 31.782 32.500 0.360 0.000 0.720 547 K HN 0.669 nan 8.250 nan 0.000 0.450 548 H N 0.928 120.013 119.070 0.025 0.000 2.561 548 H HA 0.037 4.593 4.556 0.000 0.000 0.278 548 H C 1.598 176.899 175.328 -0.046 0.000 1.014 548 H CA 0.582 56.643 56.048 0.022 0.000 1.211 548 H CB -0.275 29.493 29.762 0.010 0.000 1.365 548 H HN 0.257 nan 8.280 nan 0.000 0.594 549 L N -0.152 120.707 121.223 -0.606 0.000 2.509 549 L HA 0.102 4.442 4.340 0.000 0.000 0.222 549 L C 0.425 177.053 176.870 -0.403 0.000 1.123 549 L CA 0.040 54.546 54.840 -0.557 0.000 0.856 549 L CB -0.197 41.433 42.059 -0.714 0.000 0.985 549 L HN 0.035 nan 8.230 nan 0.000 0.456 550 F N 0.680 120.577 119.950 -0.088 0.000 2.661 550 F HA 0.021 4.548 4.527 0.000 0.000 0.356 550 F C 1.780 177.611 175.800 0.051 0.000 1.244 550 F CA -0.335 57.660 58.000 -0.007 0.000 1.290 550 F CB 0.057 39.074 39.000 0.028 0.000 1.677 550 F HN 0.005 nan 8.300 nan 0.000 0.649 551 T N -1.850 112.792 114.554 0.146 0.000 3.113 551 T HA 0.123 4.473 4.350 0.000 0.000 0.256 551 T C 1.315 176.091 174.700 0.127 0.000 1.131 551 T CA 0.136 62.307 62.100 0.117 0.000 1.074 551 T CB -0.216 68.689 68.868 0.061 0.000 0.944 551 T HN 0.414 nan 8.240 nan 0.000 0.516 552 G N 2.286 111.182 108.800 0.159 0.000 2.750 552 G HA2 0.325 4.285 3.960 0.000 0.000 0.250 552 G HA3 0.325 4.285 3.960 0.000 0.000 0.250 552 G C -1.458 173.520 174.900 0.129 0.000 1.230 552 G CA -1.019 44.164 45.100 0.137 0.000 0.883 552 G HN 0.121 nan 8.290 nan 0.000 0.573 553 P HA -0.052 nan 4.420 nan 0.000 0.217 553 P C 1.904 179.273 177.300 0.115 0.000 1.150 553 P CA 2.021 65.177 63.100 0.093 0.000 0.832 553 P CB 0.179 31.920 31.700 0.069 0.000 0.787 554 A N -1.455 121.436 122.820 0.118 0.000 2.067 554 A HA 0.014 4.334 4.320 0.000 0.000 0.217 554 A C 1.945 179.650 177.584 0.201 0.000 1.156 554 A CA 1.115 53.224 52.037 0.119 0.000 0.683 554 A CB -1.069 17.964 19.000 0.055 0.000 0.808 554 A HN 0.145 nan 8.150 nan 0.000 0.455 555 L N -0.817 120.538 121.223 0.221 0.000 2.717 555 L HA 0.020 4.360 4.340 0.000 0.000 0.239 555 L C 2.548 179.568 176.870 0.251 0.000 1.086 555 L CA 0.817 55.817 54.840 0.266 0.000 0.897 555 L CB -0.092 42.136 42.059 0.281 0.000 1.214 555 L HN 0.434 nan 8.230 nan 0.000 0.508 556 S N 0.714 116.534 115.700 0.200 0.000 2.392 556 S HA -0.241 4.230 4.470 0.000 0.000 0.232 556 S C 1.579 176.233 174.600 0.090 0.000 1.041 556 S CA 1.320 59.610 58.200 0.150 0.000 1.026 556 S CB -0.340 62.928 63.200 0.112 0.000 0.845 556 S HN 0.430 nan 8.310 nan 0.000 0.465 557 K N -0.016 120.391 120.400 0.010 0.000 2.437 557 K HA 0.238 4.558 4.320 0.000 0.000 0.205 557 K C -0.220 176.154 176.600 -0.377 0.000 1.026 557 K CA 0.075 56.268 56.287 -0.156 0.000 1.153 557 K CB 0.206 32.572 32.500 -0.224 0.000 0.863 557 K HN 0.586 nan 8.250 nan 0.000 0.502 558 H N -0.672 118.420 119.070 0.036 0.000 2.865 558 H HA 0.123 4.679 4.556 0.000 0.000 0.247 558 H C 0.755 175.895 175.328 -0.314 0.000 1.181 558 H CA -0.179 55.765 56.048 -0.173 0.000 0.975 558 H CB 0.671 30.334 29.762 -0.166 0.000 1.899 558 H HN 0.081 nan 8.280 nan 0.000 0.651 559 Q N 0.010 119.844 119.800 0.056 0.000 2.234 559 Q HA -0.207 4.134 4.340 0.000 0.000 0.206 559 Q C 1.536 177.596 176.000 0.100 0.000 0.980 559 Q CA 1.749 57.681 55.803 0.215 0.000 0.869 559 Q CB -0.174 28.745 28.738 0.301 0.000 0.912 559 Q HN 0.786 nan 8.270 nan 0.000 0.436 560 H N -0.836 118.292 119.070 0.096 0.000 2.489 560 H HA -0.092 4.464 4.556 0.000 0.000 0.295 560 H C 1.854 177.165 175.328 -0.028 0.000 1.082 560 H CA 1.362 57.439 56.048 0.048 0.000 1.295 560 H CB -0.767 29.011 29.762 0.027 0.000 1.380 560 H HN 0.186 nan 8.280 nan 0.000 0.548 561 V N -2.062 117.515 119.914 -0.561 0.000 2.720 561 V HA -0.117 4.003 4.120 0.000 0.000 0.256 561 V C 1.603 177.431 176.094 -0.442 0.000 1.082 561 V CA 1.341 63.364 62.300 -0.463 0.000 1.101 561 V CB -1.237 30.210 31.823 -0.627 0.000 0.693 561 V HN 0.347 nan 8.190 nan 0.000 0.479 562 F N 0.255 120.155 119.950 -0.084 0.000 2.797 562 F HA 0.262 4.789 4.527 0.000 0.000 0.302 562 F C 1.845 177.644 175.800 -0.001 0.000 1.130 562 F CA 0.478 58.435 58.000 -0.071 0.000 1.387 562 F CB -0.017 38.956 39.000 -0.044 0.000 1.107 562 F HN 0.183 nan 8.300 nan 0.000 0.577 563 D N -0.462 120.016 120.400 0.130 0.000 2.367 563 D HA 0.003 4.643 4.640 0.000 0.000 0.207 563 D C 0.944 177.268 176.300 0.041 0.000 1.034 563 D CA 0.404 54.462 54.000 0.096 0.000 0.861 563 D CB 0.159 41.023 40.800 0.108 0.000 0.943 563 D HN 0.109 nan 8.370 nan 0.000 0.515 564 E N 0.005 120.220 120.200 0.024 0.000 2.409 564 E HA 0.020 4.370 4.350 0.000 0.000 0.257 564 E C 1.300 177.879 176.600 -0.034 0.000 1.150 564 E CA 0.299 56.695 56.400 -0.006 0.000 0.942 564 E CB 0.585 30.276 29.700 -0.016 0.000 0.979 564 E HN 0.107 nan 8.360 nan 0.000 0.447 565 T N -2.908 111.612 114.554 -0.057 0.000 3.100 565 T HA 0.019 4.370 4.350 0.000 0.000 0.253 565 T C 0.813 175.461 174.700 -0.087 0.000 1.118 565 T CA 0.389 62.434 62.100 -0.091 0.000 1.058 565 T CB -0.179 68.624 68.868 -0.109 0.000 0.953 565 T HN 0.492 nan 8.240 nan 0.000 0.515 566 T N -1.488 113.023 114.554 -0.072 0.000 2.883 566 T HA 0.615 4.965 4.350 0.000 0.000 0.296 566 T C 0.501 175.143 174.700 -0.096 0.000 1.117 566 T CA -1.016 61.032 62.100 -0.086 0.000 1.006 566 T CB 1.421 70.235 68.868 -0.089 0.000 1.191 566 T HN -0.001 nan 8.240 nan 0.000 0.508 567 L N 1.067 122.201 121.223 -0.148 0.000 2.554 567 L HA 0.107 4.447 4.340 0.000 0.000 0.226 567 L C 1.997 178.714 176.870 -0.254 0.000 1.137 567 L CA 0.150 54.879 54.840 -0.185 0.000 0.863 567 L CB -0.780 41.113 42.059 -0.276 0.000 0.985 567 L HN 0.643 nan 8.230 nan 0.000 0.451 568 N N 0.695 119.266 118.700 -0.216 0.000 2.049 568 N HA -0.244 4.496 4.740 0.000 0.000 0.198 568 N C 1.512 176.937 175.510 -0.141 0.000 1.030 568 N CA 1.848 54.788 53.050 -0.182 0.000 0.870 568 N CB -0.307 38.118 38.487 -0.104 0.000 1.045 568 N HN 0.278 nan 8.380 nan 0.000 0.434 569 N N -0.300 118.346 118.700 -0.090 0.000 2.120 569 N HA -0.084 4.657 4.740 0.000 0.000 0.188 569 N C 0.575 176.041 175.510 -0.074 0.000 1.024 569 N CA 0.375 53.390 53.050 -0.057 0.000 0.852 569 N CB -0.569 37.913 38.487 -0.009 0.000 1.003 569 N HN 0.179 nan 8.380 nan 0.000 0.424 573 L N 0.955 122.103 121.223 -0.125 0.000 2.141 573 L HA 0.347 4.687 4.340 0.000 0.000 0.209 573 L C 1.586 178.192 176.870 -0.440 0.000 1.094 573 L CA 1.456 56.130 54.840 -0.276 0.000 0.763 573 L CB -0.522 41.365 42.059 -0.286 0.000 0.908 573 L HN 0.592 nan 8.230 nan 0.000 0.437 574 G N -0.557 107.838 108.800 -0.674 0.000 2.612 574 G HA2 -0.212 3.748 3.960 0.000 0.000 0.686 574 G HA3 -0.212 3.748 3.960 0.000 0.000 0.686 574 G C 0.337 174.045 174.900 -1.987 0.000 1.274 574 G CA -0.007 44.398 45.100 -1.159 0.000 0.849 574 G HN 0.311 nan 8.290 nan 0.000 0.595 575 Q N -0.290 118.515 119.800 -1.658 0.000 2.181 575 Q HA 0.020 4.360 4.340 0.000 0.000 0.205 575 Q C 2.651 178.374 176.000 -0.462 0.000 0.980 575 Q CA 2.669 57.861 55.803 -1.019 0.000 0.862 575 Q CB -0.268 28.211 28.738 -0.432 0.000 0.905 575 Q HN 1.683 nan 8.270 nan 0.000 0.429 576 A N 1.711 124.298 122.820 -0.388 0.000 1.908 576 A HA -0.068 4.252 4.320 0.000 0.000 0.218 576 A C 2.455 179.968 177.584 -0.118 0.000 1.181 576 A CA 1.857 53.786 52.037 -0.180 0.000 0.627 576 A CB -0.994 17.915 19.000 -0.152 0.000 0.818 576 A HN 0.577 nan 8.150 nan 0.000 0.445 577 A N -1.081 121.605 122.820 -0.224 0.000 1.898 577 A HA -0.099 4.221 4.320 0.000 0.000 0.216 577 A C 1.994 179.686 177.584 0.181 0.000 1.181 577 A CA 1.461 53.469 52.037 -0.049 0.000 0.620 577 A CB -0.803 18.112 19.000 -0.141 0.000 0.819 577 A HN 0.733 nan 8.150 nan 0.000 0.442 578 W N 0.453 121.737 121.300 -0.027 0.000 2.354 578 W HA -0.090 4.570 4.660 0.000 0.000 0.315 578 W C 2.131 178.733 176.519 0.138 0.000 1.206 578 W CA 1.198 58.556 57.345 0.021 0.000 1.290 578 W CB -1.128 28.261 29.460 -0.118 0.000 1.152 578 W HN 0.343 nan 8.180 nan 0.000 0.489 579 K N 0.117 120.691 120.400 0.289 0.000 2.097 579 K HA -0.199 4.121 4.320 0.000 0.000 0.206 579 K C 1.896 178.615 176.600 0.198 0.000 1.049 579 K CA 1.665 58.078 56.287 0.211 0.000 0.933 579 K CB -0.375 32.204 32.500 0.133 0.000 0.717 579 K HN 0.198 nan 8.250 nan 0.000 0.442 580 E N 0.755 121.070 120.200 0.190 0.000 2.072 580 E HA -0.154 4.196 4.350 0.000 0.000 0.191 580 E C 1.973 178.725 176.600 0.254 0.000 0.985 580 E CA 0.879 57.394 56.400 0.192 0.000 0.801 580 E CB 0.004 29.805 29.700 0.168 0.000 0.750 580 E HN 0.302 nan 8.360 nan 0.000 0.452 581 A N 1.508 124.505 122.820 0.296 0.000 1.877 581 A HA -0.212 4.108 4.320 0.000 0.000 0.216 581 A C 2.203 179.996 177.584 0.348 0.000 1.186 581 A CA 1.656 53.852 52.037 0.264 0.000 0.620 581 A CB -0.576 18.643 19.000 0.366 0.000 0.822 581 A HN 0.220 nan 8.150 nan 0.000 0.443 582 R N -0.466 120.242 120.500 0.347 0.000 2.073 582 R HA -0.098 4.242 4.340 0.000 0.000 0.234 582 R C 2.340 178.749 176.300 0.183 0.000 1.134 582 R CA 1.500 57.758 56.100 0.263 0.000 0.952 582 R CB -0.437 30.006 30.300 0.238 0.000 0.850 582 R HN 0.432 nan 8.270 nan 0.000 0.433 583 A N 0.076 123.000 122.820 0.173 0.000 1.902 583 A HA -0.148 4.173 4.320 0.000 0.000 0.217 583 A C 2.215 179.877 177.584 0.128 0.000 1.181 583 A CA 1.957 54.070 52.037 0.127 0.000 0.623 583 A CB -0.593 18.477 19.000 0.117 0.000 0.818 583 A HN 0.436 nan 8.150 nan 0.000 0.443 584 S N -0.172 115.642 115.700 0.189 0.000 2.356 584 S HA -0.113 4.357 4.470 0.000 0.000 0.223 584 S C 1.835 176.497 174.600 0.104 0.000 1.032 584 S CA 1.548 59.849 58.200 0.167 0.000 1.005 584 S CB -0.473 62.924 63.200 0.329 0.000 0.867 584 S HN 0.511 nan 8.310 nan 0.000 0.449 585 L N 1.237 122.558 121.223 0.163 0.000 2.083 585 L HA -0.171 4.169 4.340 0.000 0.000 0.209 585 L C 2.707 179.598 176.870 0.035 0.000 1.083 585 L CA 1.201 56.090 54.840 0.081 0.000 0.752 585 L CB -0.536 41.583 42.059 0.099 0.000 0.899 585 L HN 0.360 nan 8.230 nan 0.000 0.433 586 Q N -0.488 119.339 119.800 0.045 0.000 2.119 586 Q HA -0.218 4.122 4.340 0.000 0.000 0.201 586 Q C 1.911 177.924 176.000 0.022 0.000 0.972 586 Q CA 1.718 57.531 55.803 0.017 0.000 0.847 586 Q CB -0.181 28.569 28.738 0.020 0.000 0.903 586 Q HN 0.445 nan 8.270 nan 0.000 0.433 587 N N 0.727 119.449 118.700 0.036 0.000 2.109 587 N HA -0.110 4.630 4.740 0.000 0.000 0.188 587 N C 1.602 177.142 175.510 0.050 0.000 1.034 587 N CA 1.020 54.091 53.050 0.036 0.000 0.846 587 N CB -0.165 38.341 38.487 0.030 0.000 1.010 587 N HN 0.119 nan 8.380 nan 0.000 0.425 588 L N 0.034 121.280 121.223 0.038 0.000 2.079 588 L HA -0.109 4.231 4.340 0.000 0.000 0.210 588 L C 1.800 178.797 176.870 0.212 0.000 1.081 588 L CA 0.867 55.748 54.840 0.069 0.000 0.752 588 L CB -0.296 41.749 42.059 -0.022 0.000 0.896 588 L HN 0.272 nan 8.230 nan 0.000 0.433 589 L N -1.275 120.020 121.223 0.119 0.000 2.591 589 L HA 0.055 4.395 4.340 0.000 0.000 0.228 589 L C 1.312 178.196 176.870 0.023 0.000 1.133 589 L CA -0.342 54.513 54.840 0.025 0.000 0.880 589 L CB 0.005 41.994 42.059 -0.116 0.000 1.033 589 L HN 0.082 nan 8.230 nan 0.000 0.450 590 S N 0.126 115.894 115.700 0.113 0.000 2.560 590 S HA 0.183 4.653 4.470 0.000 0.000 0.284 590 S C 1.425 176.145 174.600 0.200 0.000 1.327 590 S CA 0.211 58.468 58.200 0.095 0.000 1.055 590 S CB 1.450 64.689 63.200 0.065 0.000 0.868 590 S HN 0.323 nan 8.310 nan 0.000 0.506 591 A N 3.668 126.564 122.820 0.126 0.000 2.070 591 A HA -0.034 4.286 4.320 0.000 0.000 0.220 591 A C 2.179 179.827 177.584 0.107 0.000 1.159 591 A CA 1.792 53.921 52.037 0.153 0.000 0.656 591 A CB -0.751 18.293 19.000 0.072 0.000 0.800 591 A HN 1.131 nan 8.150 nan 0.000 0.453 592 S N -1.707 114.035 115.700 0.071 0.000 2.535 592 S HA 0.184 4.654 4.470 0.000 0.000 0.214 592 S C 0.714 175.331 174.600 0.029 0.000 0.980 592 S CA 0.174 58.396 58.200 0.037 0.000 0.907 592 S CB -0.084 63.130 63.200 0.023 0.000 0.790 592 S HN 0.454 nan 8.310 nan 0.000 0.510 593 Q N 1.392 121.223 119.800 0.052 0.000 2.267 593 Q HA 0.735 5.075 4.340 0.000 0.000 0.255 593 Q C 0.528 176.516 176.000 -0.019 0.000 0.923 593 Q CA 0.101 55.920 55.803 0.028 0.000 0.925 593 Q CB 1.368 30.138 28.738 0.053 0.000 1.195 593 Q HN 0.198 nan 8.270 nan 0.000 0.417 594 A N 4.341 127.134 122.820 -0.045 0.000 2.030 594 A HA 0.006 4.326 4.320 0.000 0.000 0.215 594 A C 1.760 179.284 177.584 -0.100 0.000 1.164 594 A CA 0.825 52.809 52.037 -0.089 0.000 0.697 594 A CB -0.248 18.713 19.000 -0.064 0.000 0.827 594 A HN 0.765 nan 8.150 nan 0.000 0.457 595 R N 0.032 120.493 120.500 -0.064 0.000 2.168 595 R HA -0.216 4.124 4.340 0.000 0.000 0.242 595 R C 1.808 178.062 176.300 -0.076 0.000 1.123 595 R CA 2.517 58.580 56.100 -0.061 0.000 0.928 595 R CB -0.999 29.269 30.300 -0.054 0.000 0.873 595 R HN 0.454 nan 8.270 nan 0.000 0.434 596 L N 0.193 121.372 121.223 -0.074 0.000 2.168 596 L HA 0.179 4.519 4.340 0.000 0.000 0.203 596 L C 2.430 179.165 176.870 -0.225 0.000 1.078 596 L CA 1.643 56.450 54.840 -0.055 0.000 0.780 596 L CB -0.749 41.367 42.059 0.095 0.000 0.939 596 L HN 0.268 nan 8.230 nan 0.000 0.451 597 R N -0.318 119.854 120.500 -0.546 0.000 2.119 597 R HA -0.201 4.139 4.340 0.000 0.000 0.246 597 R C 0.844 176.848 176.300 -0.494 0.000 1.146 597 R CA 2.137 57.606 56.100 -1.051 0.000 0.962 597 R CB -0.257 29.482 30.300 -0.935 0.000 0.863 597 R HN 0.430 nan 8.270 nan 0.000 0.442 598 D N -0.062 120.172 120.400 -0.278 0.000 2.349 598 D HA -0.002 4.638 4.640 0.000 0.000 0.214 598 D C -0.426 175.813 176.300 -0.102 0.000 1.063 598 D CA 0.286 54.188 54.000 -0.163 0.000 0.847 598 D CB 0.119 40.848 40.800 -0.119 0.000 0.933 598 D HN 0.153 nan 8.370 nan 0.000 0.513 599 D N 1.463 121.808 120.400 -0.091 0.000 2.494 599 D HA 0.013 4.653 4.640 0.000 0.000 0.217 599 D C 1.297 177.585 176.300 -0.019 0.000 1.153 599 D CA -0.155 53.822 54.000 -0.040 0.000 0.954 599 D CB 0.690 41.477 40.800 -0.021 0.000 1.034 599 D HN -0.078 nan 8.370 nan 0.000 0.518 600 K N 2.701 123.089 120.400 -0.020 0.000 2.044 600 K HA -0.272 4.048 4.320 0.000 0.000 0.210 600 K C 1.611 178.227 176.600 0.026 0.000 1.049 600 K CA 1.982 58.268 56.287 -0.002 0.000 0.927 600 K CB 0.245 32.741 32.500 -0.007 0.000 0.713 600 K HN 0.326 nan 8.250 nan 0.000 0.443 601 E N 0.707 120.920 120.200 0.022 0.000 2.072 601 E HA -0.196 4.154 4.350 0.000 0.000 0.190 601 E C 1.981 178.608 176.600 0.046 0.000 0.982 601 E CA 1.085 57.504 56.400 0.031 0.000 0.803 601 E CB -0.564 29.148 29.700 0.020 0.000 0.755 601 E HN 0.296 nan 8.360 nan 0.000 0.453 602 L N 0.857 122.107 121.223 0.044 0.000 2.017 602 L HA -0.004 4.336 4.340 0.000 0.000 0.208 602 L C 2.628 179.545 176.870 0.078 0.000 1.073 602 L CA 2.005 56.877 54.840 0.054 0.000 0.745 602 L CB -0.628 41.461 42.059 0.049 0.000 0.894 602 L HN 0.136 nan 8.230 nan 0.000 0.432 603 R N -0.893 119.676 120.500 0.115 0.000 2.103 603 R HA -0.261 4.079 4.340 0.000 0.000 0.242 603 R C 2.422 178.894 176.300 0.286 0.000 1.142 603 R CA 2.071 58.327 56.100 0.259 0.000 0.960 603 R CB -0.308 30.115 30.300 0.205 0.000 0.858 603 R HN 0.614 nan 8.270 nan 0.000 0.439 604 Q N 0.508 120.405 119.800 0.163 0.000 2.061 604 Q HA -0.212 4.128 4.340 0.000 0.000 0.204 604 Q C 1.807 177.889 176.000 0.135 0.000 0.984 604 Q CA 2.176 58.062 55.803 0.139 0.000 0.846 604 Q CB 0.006 28.795 28.738 0.084 0.000 0.902 604 Q HN 0.416 nan 8.270 nan 0.000 0.421 605 R N -1.172 119.387 120.500 0.100 0.000 2.317 605 R HA 0.247 4.587 4.340 0.000 0.000 0.208 605 R C 1.537 177.874 176.300 0.061 0.000 0.914 605 R CA 0.636 56.785 56.100 0.081 0.000 1.060 605 R CB 0.145 30.480 30.300 0.059 0.000 1.015 605 R HN 0.141 nan 8.270 nan 0.000 0.498 606 A N 0.820 123.654 122.820 0.025 0.000 2.081 606 A HA 0.266 4.586 4.320 0.000 0.000 0.214 606 A C 0.165 177.580 177.584 -0.282 0.000 1.158 606 A CA 0.107 52.056 52.037 -0.147 0.000 0.724 606 A CB 0.060 18.894 19.000 -0.277 0.000 0.826 606 A HN 0.206 nan 8.150 nan 0.000 0.463 607 F N -0.490 119.497 119.950 0.061 0.000 2.458 607 F HA 0.586 5.113 4.527 0.000 0.000 0.330 607 F C 0.255 176.073 175.800 0.029 0.000 1.082 607 F CA -0.197 57.820 58.000 0.029 0.000 0.995 607 F CB 2.315 41.330 39.000 0.023 0.000 1.170 607 F HN -0.205 nan 8.300 nan 0.000 0.478 608 T N 0.426 115.095 114.554 0.193 0.000 2.923 608 T HA 0.233 4.583 4.350 0.000 0.000 0.311 608 T C -0.837 173.890 174.700 0.045 0.000 1.183 608 T CA -0.853 61.312 62.100 0.108 0.000 1.020 608 T CB 1.781 70.710 68.868 0.101 0.000 1.165 608 T HN 0.554 nan 8.240 nan 0.000 0.482 609 S N 1.076 116.801 115.700 0.041 0.000 2.549 609 S HA 0.073 4.543 4.470 0.000 0.000 0.279 609 S C 1.327 175.925 174.600 -0.004 0.000 1.321 609 S CA -0.122 58.086 58.200 0.014 0.000 1.054 609 S CB 0.716 63.931 63.200 0.024 0.000 0.899 609 S HN 0.705 nan 8.310 nan 0.000 0.497 610 Q N 3.220 123.009 119.800 -0.017 0.000 2.226 610 Q HA -0.077 4.263 4.340 0.000 0.000 0.204 610 Q C 2.314 178.340 176.000 0.043 0.000 0.975 610 Q CA 1.485 57.291 55.803 0.005 0.000 0.866 610 Q CB -0.307 28.436 28.738 0.007 0.000 0.915 610 Q HN 0.926 nan 8.270 nan 0.000 0.440 611 A N 0.000 122.844 122.820 0.039 0.000 2.067 611 A HA -0.111 4.210 4.320 0.000 0.000 0.219 611 A C 2.006 179.620 177.584 0.049 0.000 1.158 611 A CA 1.388 53.452 52.037 0.046 0.000 0.661 611 A CB -0.053 18.970 19.000 0.037 0.000 0.801 611 A HN 0.206 nan 8.150 nan 0.000 0.452 612 S N -0.757 114.975 115.700 0.052 0.000 2.548 612 S HA 0.463 4.933 4.470 0.000 0.000 0.215 612 S C 0.820 175.474 174.600 0.091 0.000 0.976 612 S CA 0.272 58.512 58.200 0.067 0.000 0.908 612 S CB -0.002 63.243 63.200 0.074 0.000 0.781 612 S HN 0.706 nan 8.310 nan 0.000 0.519 613 A N 1.497 124.371 122.820 0.090 0.000 2.306 613 A HA 0.680 5.000 4.320 0.000 0.000 0.314 613 A C 0.374 178.009 177.584 0.086 0.000 1.164 613 A CA -0.326 51.793 52.037 0.136 0.000 0.822 613 A CB 0.574 19.642 19.000 0.113 0.000 1.130 613 A HN 0.197 nan 8.150 nan 0.000 0.496 617 L N 2.793 124.078 121.223 0.103 0.000 2.490 617 L HA -0.012 4.328 4.340 0.000 0.000 0.274 617 L C -1.163 175.719 176.870 0.020 0.000 1.201 617 L CA -1.047 53.828 54.840 0.058 0.000 0.869 617 L CB 0.372 42.468 42.059 0.063 0.000 1.123 617 L HN 0.424 nan 8.230 nan 0.000 0.484 618 P HA -0.045 nan 4.420 nan 0.000 0.220 618 P C -0.276 176.902 177.300 -0.203 0.000 1.148 618 P CA 0.771 63.804 63.100 -0.110 0.000 0.803 618 P CB 0.364 31.974 31.700 -0.151 0.000 0.782 619 A N -2.629 120.090 122.820 -0.169 0.000 2.599 619 A HA 0.559 4.879 4.320 0.000 0.000 0.290 619 A C -0.929 176.637 177.584 -0.030 0.000 1.101 619 A CA -0.411 51.522 52.037 -0.173 0.000 0.674 619 A CB 0.395 19.163 19.000 -0.387 0.000 1.277 619 A HN -0.226 nan 8.150 nan 0.000 0.419 620 T N 1.918 116.455 114.554 -0.028 0.000 2.739 620 T HA 0.412 4.762 4.350 0.000 0.000 0.298 620 T C -0.011 174.719 174.700 0.051 0.000 0.929 620 T CA 0.373 62.480 62.100 0.011 0.000 1.014 620 T CB -0.707 68.156 68.868 -0.009 0.000 0.914 620 T HN 0.355 nan 8.240 nan 0.000 0.509 621 I N 3.401 124.026 120.570 0.091 0.000 2.347 621 I HA 0.205 4.375 4.170 0.000 0.000 0.294 621 I C 1.683 177.849 176.117 0.083 0.000 1.090 621 I CA -0.268 61.105 61.300 0.121 0.000 1.314 621 I CB 0.810 38.890 38.000 0.134 0.000 1.423 621 I HN 0.747 nan 8.210 nan 0.000 0.503 622 G N 5.285 114.127 108.800 0.069 0.000 2.402 622 G HA2 -0.077 3.884 3.960 0.000 0.000 0.216 622 G HA3 -0.077 3.884 3.960 0.000 0.000 0.216 622 G C 0.399 175.331 174.900 0.054 0.000 1.162 622 G CA 0.579 45.708 45.100 0.048 0.000 0.777 622 G HN 0.556 nan 8.290 nan 0.000 0.539 623 D N -1.999 118.442 120.400 0.068 0.000 2.934 623 D HA 0.310 4.950 4.640 0.000 0.000 0.230 623 D C -1.771 174.604 176.300 0.126 0.000 1.204 623 D CA -0.525 53.521 54.000 0.078 0.000 0.873 623 D CB 2.320 43.148 40.800 0.046 0.000 1.645 623 D HN 0.224 nan 8.370 nan 0.000 0.502 624 Y N 0.752 121.049 120.300 -0.005 0.000 2.352 624 Y HA 0.518 5.069 4.550 0.000 0.000 0.339 624 Y C -1.069 174.791 175.900 -0.067 0.000 0.992 624 Y CA -0.279 57.789 58.100 -0.054 0.000 1.100 624 Y CB 1.663 40.089 38.460 -0.058 0.000 1.192 624 Y HN 0.109 nan 8.280 nan 0.000 0.458 625 T N 5.385 119.763 114.554 -0.295 0.000 2.848 625 T HA 0.173 4.524 4.350 0.000 0.000 0.285 625 T C -1.756 172.510 174.700 -0.724 0.000 0.995 625 T CA -0.608 61.141 62.100 -0.585 0.000 0.970 625 T CB 1.225 69.948 68.868 -0.241 0.000 0.976 625 T HN 0.585 nan 8.240 nan 0.000 0.441 626 D N 1.782 121.534 120.400 -1.079 0.000 2.381 626 D HA 0.505 5.145 4.640 0.000 0.000 0.235 626 D C -0.598 175.331 176.300 -0.618 0.000 1.068 626 D CA -0.454 53.118 54.000 -0.714 0.000 0.832 626 D CB 0.457 40.758 40.800 -0.832 0.000 1.101 626 D HN 0.204 nan 8.370 nan 0.000 0.515 627 F N 1.858 121.779 119.950 -0.048 0.000 2.291 627 F HA 0.321 4.848 4.527 0.000 0.000 0.305 627 F C 0.358 176.331 175.800 0.289 0.000 1.171 627 F CA -0.454 57.594 58.000 0.080 0.000 1.090 627 F CB 0.597 39.665 39.000 0.113 0.000 1.436 627 F HN 0.305 nan 8.300 nan 0.000 0.509 628 Y N -0.212 120.324 120.300 0.394 0.000 2.685 628 Y HA 0.246 4.796 4.550 0.000 0.000 0.284 628 Y C 0.660 176.929 175.900 0.615 0.000 0.944 628 Y CA -0.797 57.575 58.100 0.453 0.000 1.107 628 Y CB -0.097 38.632 38.460 0.449 0.000 1.188 628 Y HN 0.402 nan 8.280 nan 0.000 0.635 629 S N -0.792 115.244 115.700 0.561 0.000 2.607 629 S HA -0.022 4.448 4.470 0.000 0.000 0.224 629 S C 0.866 175.868 174.600 0.671 0.000 0.969 629 S CA 0.440 59.004 58.200 0.607 0.000 0.927 629 S CB -0.033 63.449 63.200 0.470 0.000 0.772 629 S HN 0.415 nan 8.310 nan 0.000 0.533 630 S N 1.514 117.506 115.700 0.487 0.000 2.439 630 S HA 0.297 4.767 4.470 0.000 0.000 0.282 630 S C 1.099 175.797 174.600 0.164 0.000 1.170 630 S CA -0.777 57.614 58.200 0.318 0.000 1.054 630 S CB 0.719 64.038 63.200 0.199 0.000 0.956 630 S HN 0.433 nan 8.310 nan 0.000 0.490 631 R N 3.167 123.723 120.500 0.093 0.000 2.073 631 R HA -0.132 4.208 4.340 0.000 0.000 0.234 631 R C 2.090 178.129 176.300 -0.435 0.000 1.134 631 R CA 1.940 57.768 56.100 -0.453 0.000 0.952 631 R CB -0.316 29.799 30.300 -0.308 0.000 0.850 631 R HN 0.702 nan 8.270 nan 0.000 0.433 632 Q N -0.525 119.152 119.800 -0.205 0.000 2.167 632 Q HA -0.199 4.142 4.340 0.000 0.000 0.202 632 Q C 1.747 177.580 176.000 -0.278 0.000 0.970 632 Q CA 2.091 57.770 55.803 -0.207 0.000 0.855 632 Q CB -0.260 28.422 28.738 -0.093 0.000 0.911 632 Q HN 0.536 nan 8.270 nan 0.000 0.438 633 H N -0.624 118.272 119.070 -0.289 0.000 2.293 633 H HA -0.009 4.547 4.556 0.000 0.000 0.300 633 H C 1.645 176.745 175.328 -0.381 0.000 1.082 633 H CA 2.277 58.146 56.048 -0.300 0.000 1.308 633 H CB -0.398 29.247 29.762 -0.195 0.000 1.375 633 H HN 0.294 nan 8.280 nan 0.000 0.495 634 A N -0.657 121.775 122.820 -0.646 0.000 1.940 634 A HA -0.186 4.134 4.320 0.000 0.000 0.219 634 A C 2.504 179.773 177.584 -0.525 0.000 1.176 634 A CA 2.149 53.732 52.037 -0.755 0.000 0.631 634 A CB -1.069 17.257 19.000 -1.124 0.000 0.814 634 A HN 0.594 nan 8.150 nan 0.000 0.446 635 T N 0.695 114.943 114.554 -0.510 0.000 2.708 635 T HA -0.139 4.212 4.350 0.000 0.000 0.266 635 T C 1.869 176.438 174.700 -0.219 0.000 1.037 635 T CA 1.481 63.383 62.100 -0.329 0.000 1.146 635 T CB -0.415 68.279 68.868 -0.289 0.000 0.865 635 T HN 0.501 nan 8.240 nan 0.000 0.435 636 N N 0.992 119.527 118.700 -0.275 0.000 2.084 636 N HA -0.069 4.671 4.740 0.000 0.000 0.190 636 N C 2.009 177.319 175.510 -0.333 0.000 1.030 636 N CA 0.827 53.748 53.050 -0.215 0.000 0.849 636 N CB -0.885 37.370 38.487 -0.387 0.000 1.012 636 N HN 0.188 nan 8.380 nan 0.000 0.423 637 V N 0.886 120.561 119.914 -0.398 0.000 2.343 637 V HA -0.165 3.955 4.120 0.000 0.000 0.247 637 V C 2.412 178.468 176.094 -0.064 0.000 1.051 637 V CA 2.015 64.152 62.300 -0.271 0.000 1.036 637 V CB -1.274 30.430 31.823 -0.199 0.000 0.654 637 V HN 0.368 nan 8.190 nan 0.000 0.451 638 G N -0.108 108.657 108.800 -0.059 0.000 2.446 638 G HA2 -0.141 3.819 3.960 0.000 0.000 0.217 638 G HA3 -0.141 3.819 3.960 0.000 0.000 0.217 638 G C 0.871 175.803 174.900 0.053 0.000 1.168 638 G CA 0.514 45.630 45.100 0.027 0.000 0.771 638 G HN 0.453 nan 8.290 nan 0.000 0.551 642 R N 0.629 121.274 120.500 0.243 0.000 2.221 642 R HA 0.506 4.846 4.340 0.000 0.000 0.195 642 R C 0.325 176.686 176.300 0.101 0.000 0.956 642 R CA 0.685 56.868 56.100 0.138 0.000 1.064 642 R CB 1.365 31.719 30.300 0.090 0.000 1.049 642 R HN 0.336 nan 8.270 nan 0.000 0.534 643 G N 0.561 109.420 108.800 0.098 0.000 2.357 643 G HA2 -0.116 3.844 3.960 0.000 0.000 0.643 643 G HA3 -0.116 3.844 3.960 0.000 0.000 0.643 643 G C -0.321 174.620 174.900 0.069 0.000 1.358 643 G CA -0.763 44.387 45.100 0.083 0.000 0.986 643 G HN -0.112 nan 8.290 nan 0.000 0.620 644 K N 0.177 120.617 120.400 0.066 0.000 2.103 644 K HA -0.125 4.195 4.320 0.000 0.000 0.207 644 K C 1.986 178.602 176.600 0.026 0.000 1.048 644 K CA 2.099 58.414 56.287 0.047 0.000 0.930 644 K CB -0.043 32.480 32.500 0.038 0.000 0.716 644 K HN 0.743 nan 8.250 nan 0.000 0.444 645 E N 0.793 121.010 120.200 0.028 0.000 2.152 645 E HA -0.043 4.307 4.350 0.000 0.000 0.192 645 E C 0.508 177.120 176.600 0.019 0.000 0.983 645 E CA 0.528 56.940 56.400 0.020 0.000 0.818 645 E CB 0.037 29.751 29.700 0.023 0.000 0.758 645 E HN 0.267 nan 8.360 nan 0.000 0.467 646 N N 0.218 118.934 118.700 0.026 0.000 2.610 646 N HA 0.234 4.974 4.740 0.000 0.000 0.309 646 N C 0.149 175.672 175.510 0.022 0.000 1.536 646 N CA 0.124 53.190 53.050 0.026 0.000 0.954 646 N CB 1.178 39.684 38.487 0.033 0.000 1.310 646 N HN 0.049 nan 8.380 nan 0.000 0.502 647 A N 0.654 123.475 122.820 0.002 0.000 1.829 647 A HA -0.013 4.307 4.320 0.000 0.000 0.216 647 A C 0.988 178.543 177.584 -0.048 0.000 1.207 647 A CA 0.833 52.855 52.037 -0.026 0.000 0.622 647 A CB -0.534 18.429 19.000 -0.062 0.000 0.846 647 A HN 0.350 nan 8.150 nan 0.000 0.447 648 L N 0.545 121.720 121.223 -0.080 0.000 2.397 648 L HA 0.269 4.609 4.340 0.000 0.000 0.271 648 L C -0.239 176.659 176.870 0.047 0.000 1.148 648 L CA -0.419 54.376 54.840 -0.074 0.000 0.825 648 L CB 0.789 42.776 42.059 -0.120 0.000 1.117 648 L HN 0.358 nan 8.230 nan 0.000 0.456 649 L N 3.868 125.164 121.223 0.121 0.000 2.439 649 L HA 0.198 4.538 4.340 0.000 0.000 0.261 649 L C -1.194 175.794 176.870 0.195 0.000 1.153 649 L CA -1.449 53.478 54.840 0.146 0.000 0.808 649 L CB 0.334 42.488 42.059 0.160 0.000 1.126 649 L HN 0.432 nan 8.230 nan 0.000 0.460 650 P HA -0.209 nan 4.420 nan 0.000 0.218 650 P C 0.727 178.210 177.300 0.304 0.000 1.154 650 P CA 1.491 64.709 63.100 0.197 0.000 0.872 650 P CB -0.033 31.745 31.700 0.131 0.000 0.790 651 N N -2.278 116.586 118.700 0.273 0.000 2.463 651 N HA -0.136 4.604 4.740 0.000 0.000 0.181 651 N C 1.551 177.238 175.510 0.294 0.000 1.078 651 N CA 0.373 53.602 53.050 0.298 0.000 0.902 651 N CB -1.460 37.126 38.487 0.165 0.000 0.970 651 N HN 0.254 nan 8.380 nan 0.000 0.451 652 W N 1.347 122.751 121.300 0.173 0.000 2.318 652 W HA 0.001 4.661 4.660 0.000 0.000 0.313 652 W C 1.442 178.117 176.519 0.261 0.000 1.221 652 W CA 1.504 58.957 57.345 0.179 0.000 1.266 652 W CB -0.137 29.398 29.460 0.126 0.000 1.150 652 W HN 0.051 nan 8.180 nan 0.000 0.496 653 L N -0.392 121.025 121.223 0.323 0.000 2.610 653 L HA -0.098 4.242 4.340 0.000 0.000 0.232 653 L C 1.762 178.691 176.870 0.099 0.000 1.149 653 L CA 0.402 55.337 54.840 0.159 0.000 0.872 653 L CB -0.662 41.368 42.059 -0.048 0.000 0.992 653 L HN 0.144 nan 8.230 nan 0.000 0.447 654 H N -0.403 118.869 119.070 0.337 0.000 2.681 654 H HA 0.312 4.868 4.556 0.000 0.000 0.268 654 H C 0.076 175.434 175.328 0.050 0.000 0.967 654 H CA 0.273 56.469 56.048 0.248 0.000 1.233 654 H CB 0.905 30.751 29.762 0.139 0.000 1.445 654 H HN 0.172 nan 8.280 nan 0.000 0.494 655 L N -2.518 118.566 121.223 -0.231 0.000 2.518 655 L HA 0.550 4.890 4.340 0.000 0.000 0.257 655 L C -3.120 172.858 176.870 -1.487 0.000 0.980 655 L CA -2.483 51.812 54.840 -0.909 0.000 0.837 655 L CB 1.951 43.691 42.059 -0.532 0.000 1.410 655 L HN -0.351 nan 8.230 nan 0.000 0.410 656 P HA 0.210 nan 4.420 nan 0.000 0.268 656 P C -0.124 176.893 177.300 -0.473 0.000 1.541 656 P CA -0.279 61.975 63.100 -1.411 0.000 1.093 656 P CB 0.479 31.581 31.700 -0.995 0.000 1.551 657 V N 1.997 121.700 119.914 -0.352 0.000 2.872 657 V HA 0.714 4.835 4.120 0.000 0.000 0.307 657 V C 0.515 176.667 176.094 0.096 0.000 1.072 657 V CA 0.338 62.611 62.300 -0.044 0.000 1.148 657 V CB 0.265 32.125 31.823 0.062 0.000 0.954 657 V HN 0.611 nan 8.190 nan 0.000 0.490 658 G N 3.529 112.291 108.800 -0.063 0.000 2.559 658 G HA2 0.674 4.634 3.960 0.000 0.000 0.291 658 G HA3 0.674 4.634 3.960 0.000 0.000 0.291 658 G C -1.545 173.157 174.900 -0.329 0.000 1.424 658 G CA -0.355 44.552 45.100 -0.322 0.000 0.786 658 G HN 1.785 nan 8.290 nan 0.000 0.485 659 Y N -1.328 118.657 120.300 -0.524 0.000 2.615 659 Y HA 0.724 5.274 4.550 0.000 0.000 0.341 659 Y C -0.518 175.058 175.900 -0.540 0.000 1.089 659 Y CA -1.613 56.182 58.100 -0.509 0.000 1.049 659 Y CB 1.064 39.346 38.460 -0.297 0.000 1.296 659 Y HN 0.581 nan 8.280 nan 0.000 0.470 660 H N 1.278 120.239 119.070 -0.182 0.000 2.722 660 H HA 0.423 4.979 4.556 0.000 0.000 0.328 660 H C 0.240 175.439 175.328 -0.216 0.000 1.067 660 H CA 0.244 56.145 56.048 -0.245 0.000 1.447 660 H CB 1.250 30.971 29.762 -0.067 0.000 1.469 660 H HN 1.033 nan 8.280 nan 0.000 0.544 661 G N 1.578 110.111 108.800 -0.444 0.000 2.613 661 G HA2 0.349 4.309 3.960 0.000 0.000 0.303 661 G HA3 0.349 4.309 3.960 0.000 0.000 0.303 661 G C -0.272 174.660 174.900 0.053 0.000 1.312 661 G CA -0.794 44.098 45.100 -0.347 0.000 1.036 661 G HN 0.437 nan 8.290 nan 0.000 0.513 662 R N -0.408 120.243 120.500 0.251 0.000 2.202 662 R HA 0.545 4.885 4.340 0.000 0.000 0.334 662 R C 0.999 177.466 176.300 0.279 0.000 1.036 662 R CA 0.426 56.656 56.100 0.217 0.000 0.878 662 R CB 0.914 31.294 30.300 0.133 0.000 1.067 662 R HN 0.423 nan 8.270 nan 0.000 0.457 663 A N 2.845 125.784 122.820 0.199 0.000 1.898 663 A HA -0.104 4.216 4.320 0.000 0.000 0.214 663 A C 1.877 179.508 177.584 0.078 0.000 1.183 663 A CA 1.437 53.566 52.037 0.153 0.000 0.622 663 A CB -0.703 18.371 19.000 0.123 0.000 0.824 663 A HN 0.873 nan 8.150 nan 0.000 0.444 664 S N 0.840 116.580 115.700 0.066 0.000 2.400 664 S HA -0.163 4.308 4.470 0.000 0.000 0.232 664 S C 1.744 176.361 174.600 0.028 0.000 1.025 664 S CA 1.801 60.025 58.200 0.041 0.000 0.993 664 S CB -0.853 62.369 63.200 0.036 0.000 0.808 664 S HN 0.895 nan 8.310 nan 0.000 0.478 665 S N 0.456 116.173 115.700 0.027 0.000 2.634 665 S HA 0.388 4.858 4.470 0.000 0.000 0.221 665 S C 0.309 174.898 174.600 -0.018 0.000 0.952 665 S CA -0.630 57.573 58.200 0.005 0.000 0.930 665 S CB -0.772 62.428 63.200 -0.001 0.000 0.780 665 S HN 0.529 nan 8.310 nan 0.000 0.498 666 I N 3.309 123.861 120.570 -0.030 0.000 2.379 666 I HA 0.248 4.418 4.170 0.000 0.000 0.290 666 I C 0.022 176.129 176.117 -0.017 0.000 1.063 666 I CA -0.621 60.635 61.300 -0.073 0.000 1.351 666 I CB 0.986 38.900 38.000 -0.143 0.000 1.410 666 I HN 0.159 nan 8.210 nan 0.000 0.505 667 V N 5.072 124.989 119.914 0.005 0.000 3.019 667 V HA 0.554 4.674 4.120 0.000 0.000 0.317 667 V C -0.113 176.007 176.094 0.043 0.000 1.094 667 V CA -0.894 61.422 62.300 0.027 0.000 1.000 667 V CB 1.889 33.728 31.823 0.027 0.000 1.060 667 V HN 0.386 nan 8.190 nan 0.000 0.443 668 V N 1.926 121.864 119.914 0.041 0.000 2.881 668 V HA 0.364 4.484 4.120 0.000 0.000 0.303 668 V C 1.047 177.172 176.094 0.052 0.000 1.070 668 V CA 0.549 62.872 62.300 0.038 0.000 1.074 668 V CB 1.743 33.571 31.823 0.008 0.000 1.012 668 V HN 1.331 nan 8.190 nan 0.000 0.482 669 S N 3.879 119.615 115.700 0.060 0.000 2.593 669 S HA 0.326 4.796 4.470 0.000 0.000 0.300 669 S C 1.195 175.835 174.600 0.067 0.000 1.267 669 S CA 1.010 59.261 58.200 0.085 0.000 1.065 669 S CB -0.169 63.085 63.200 0.090 0.000 0.807 669 S HN 2.235 nan 8.310 nan 0.000 0.499 670 G N 3.236 112.089 108.800 0.088 0.000 2.232 670 G HA2 -0.216 3.745 3.960 0.000 0.000 0.226 670 G HA3 -0.216 3.745 3.960 0.000 0.000 0.226 670 G C 0.219 175.147 174.900 0.047 0.000 0.996 670 G CA 0.108 45.247 45.100 0.064 0.000 0.626 670 G HN 0.918 nan 8.290 nan 0.000 0.509 671 T N 4.001 118.583 114.554 0.046 0.000 2.799 671 T HA 0.470 4.820 4.350 0.000 0.000 0.296 671 T C -2.030 172.662 174.700 -0.014 0.000 0.947 671 T CA -0.196 61.914 62.100 0.017 0.000 1.141 671 T CB 1.472 70.350 68.868 0.017 0.000 0.891 671 T HN 0.154 nan 8.240 nan 0.000 0.533 672 P HA 0.224 nan 4.420 nan 0.000 0.268 672 P C -0.649 176.570 177.300 -0.135 0.000 1.205 672 P CA -0.377 62.680 63.100 -0.072 0.000 0.771 672 P CB 0.418 32.092 31.700 -0.043 0.000 0.858 673 I N 2.913 123.337 120.570 -0.243 0.000 2.382 673 I HA 0.330 4.500 4.170 0.000 0.000 0.286 673 I C 0.655 176.657 176.117 -0.192 0.000 1.002 673 I CA -0.624 60.488 61.300 -0.313 0.000 1.135 673 I CB 1.123 38.645 38.000 -0.797 0.000 1.288 673 I HN 0.306 nan 8.210 nan 0.000 0.448 674 R N 5.105 125.553 120.500 -0.087 0.000 2.340 674 R HA 0.231 4.571 4.340 0.000 0.000 0.300 674 R C 0.427 176.671 176.300 -0.094 0.000 1.069 674 R CA -0.624 55.433 56.100 -0.073 0.000 0.984 674 R CB 0.865 31.138 30.300 -0.046 0.000 1.003 674 R HN 0.572 nan 8.270 nan 0.000 0.459 675 R N 5.853 126.279 120.500 -0.123 0.000 2.504 675 R HA 0.004 4.344 4.340 0.000 0.000 0.291 675 R C -1.993 174.155 176.300 -0.254 0.000 0.974 675 R CA -0.777 55.209 56.100 -0.190 0.000 1.077 675 R CB 0.393 30.613 30.300 -0.133 0.000 0.926 675 R HN 0.435 nan 8.270 nan 0.000 0.407 682 P HA -0.005 nan 4.420 nan 0.000 0.221 682 P C -0.343 176.895 177.300 -0.104 0.000 1.150 682 P CA 0.765 63.790 63.100 -0.125 0.000 0.800 682 P CB 0.268 31.902 31.700 -0.110 0.000 0.787 683 D N -0.903 119.421 120.400 -0.126 0.000 2.549 683 D HA 0.096 4.736 4.640 0.000 0.000 0.251 683 D C 0.334 176.569 176.300 -0.108 0.000 1.153 683 D CA -0.453 53.491 54.000 -0.093 0.000 0.861 683 D CB 0.519 41.272 40.800 -0.079 0.000 1.207 683 D HN -0.300 nan 8.370 nan 0.000 0.543 684 N N 1.202 119.859 118.700 -0.071 0.000 2.459 684 N HA -0.061 4.679 4.740 0.000 0.000 0.181 684 N C 0.677 176.162 175.510 -0.041 0.000 1.046 684 N CA 0.452 53.469 53.050 -0.055 0.000 0.904 684 N CB 0.403 38.885 38.487 -0.009 0.000 0.964 684 N HN 0.232 nan 8.380 nan 0.000 0.444 685 S N -0.219 115.458 115.700 -0.039 0.000 2.605 685 S HA 0.193 4.663 4.470 0.000 0.000 0.217 685 S C 0.273 174.852 174.600 -0.035 0.000 0.958 685 S CA 0.168 58.352 58.200 -0.026 0.000 0.919 685 S CB 0.682 63.871 63.200 -0.018 0.000 0.780 685 S HN 0.179 nan 8.310 nan 0.000 0.507 686 K N 1.074 121.438 120.400 -0.060 0.000 2.480 686 K HA 0.458 4.779 4.320 0.000 0.000 0.258 686 K C -3.142 173.401 176.600 -0.096 0.000 0.990 686 K CA -2.309 53.940 56.287 -0.065 0.000 0.857 686 K CB 1.397 33.856 32.500 -0.069 0.000 1.384 686 K HN -0.157 nan 8.250 nan 0.000 0.446 687 P HA 0.130 nan 4.420 nan 0.000 0.271 687 P C -2.509 174.692 177.300 -0.164 0.000 1.244 687 P CA -0.930 62.123 63.100 -0.079 0.000 0.793 687 P CB -0.152 31.532 31.700 -0.027 0.000 0.984 688 P HA 0.111 nan 4.420 nan 0.000 0.273 688 P C -0.864 176.355 177.300 -0.134 0.000 1.250 688 P CA -0.092 62.806 63.100 -0.338 0.000 0.793 688 P CB 0.290 31.805 31.700 -0.308 0.000 1.011 689 V N -2.029 117.811 119.914 -0.123 0.000 3.046 689 V HA 0.622 4.742 4.120 0.000 0.000 0.316 689 V C -1.298 174.830 176.094 0.056 0.000 1.104 689 V CA -1.071 61.215 62.300 -0.023 0.000 1.006 689 V CB 1.817 33.608 31.823 -0.054 0.000 1.058 689 V HN 0.473 nan 8.190 nan 0.000 0.440 690 Y N 0.986 121.269 120.300 -0.028 0.000 2.352 690 Y HA 0.904 5.454 4.550 0.000 0.000 0.339 690 Y C 0.114 175.999 175.900 -0.025 0.000 0.992 690 Y CA 0.425 58.518 58.100 -0.011 0.000 1.100 690 Y CB 1.469 39.931 38.460 0.002 0.000 1.192 690 Y HN 1.387 nan 8.280 nan 0.000 0.458 691 G N 2.343 110.723 108.800 -0.701 0.000 2.321 691 G HA2 0.486 4.447 3.960 0.000 0.000 0.296 691 G HA3 0.486 4.447 3.960 0.000 0.000 0.296 691 G C -1.817 172.806 174.900 -0.462 0.000 1.287 691 G CA -0.523 44.237 45.100 -0.566 0.000 0.846 691 G HN 0.947 nan 8.290 nan 0.000 0.508 692 A N -0.782 121.855 122.820 -0.306 0.000 2.425 692 A HA 0.515 4.835 4.320 0.000 0.000 0.249 692 A C 1.024 178.487 177.584 -0.201 0.000 1.084 692 A CA 0.486 52.380 52.037 -0.237 0.000 0.781 692 A CB 0.044 18.942 19.000 -0.171 0.000 1.019 692 A HN 2.193 nan 8.150 nan 0.000 0.490 693 C N 2.642 121.817 119.300 -0.209 0.000 2.611 693 C HA 0.202 4.662 4.460 0.000 0.000 0.416 693 C C 1.485 176.381 174.990 -0.157 0.000 1.366 693 C CA 0.047 58.951 59.018 -0.191 0.000 1.761 693 C CB -0.792 26.803 27.740 -0.241 0.000 2.619 693 C HN 0.938 nan 8.230 nan 0.000 0.606 694 R N 2.913 123.317 120.500 -0.160 0.000 2.335 694 R HA 0.266 4.606 4.340 0.000 0.000 0.210 694 R C -0.241 175.931 176.300 -0.214 0.000 0.892 694 R CA 0.261 56.273 56.100 -0.147 0.000 1.048 694 R CB 0.129 30.348 30.300 -0.135 0.000 1.067 694 R HN 0.677 nan 8.270 nan 0.000 0.524 695 L N 2.164 123.197 121.223 -0.317 0.000 2.556 695 L HA 0.335 4.675 4.340 0.000 0.000 0.243 695 L C -1.033 175.652 176.870 -0.308 0.000 1.331 695 L CA -0.696 53.742 54.840 -0.670 0.000 0.927 695 L CB 1.090 42.557 42.059 -0.987 0.000 1.219 695 L HN -0.047 nan 8.230 nan 0.000 0.490 696 L N 1.190 122.404 121.223 -0.016 0.000 2.331 696 L HA 0.504 4.844 4.340 0.000 0.000 0.278 696 L C -0.285 176.821 176.870 0.394 0.000 1.106 696 L CA 0.873 55.815 54.840 0.170 0.000 0.824 696 L CB 0.848 42.991 42.059 0.140 0.000 1.142 696 L HN 0.299 nan 8.230 nan 0.000 0.443 700 L N 3.260 124.429 121.223 -0.089 0.000 2.433 700 L HA 0.270 4.611 4.340 0.000 0.000 0.275 700 L C -0.389 176.457 176.870 -0.040 0.000 1.128 700 L CA 1.174 55.971 54.840 -0.072 0.000 0.875 700 L CB 0.047 42.092 42.059 -0.024 0.000 1.171 700 L HN 0.517 nan 8.230 nan 0.000 0.463 704 F N -0.454 119.462 119.950 -0.056 0.000 2.546 704 F HA 0.913 5.440 4.527 0.000 0.000 0.320 704 F C -1.063 174.718 175.800 -0.031 0.000 1.076 704 F CA -1.518 56.488 58.000 0.011 0.000 0.928 704 F CB 0.953 40.027 39.000 0.123 0.000 1.189 704 F HN 0.384 nan 8.300 nan 0.000 0.465 705 F N 2.045 122.191 119.950 0.326 0.000 2.385 705 F HA 0.553 5.080 4.527 0.000 0.000 0.336 705 F C 0.130 176.117 175.800 0.311 0.000 1.100 705 F CA -0.968 57.152 58.000 0.200 0.000 1.116 705 F CB 1.686 40.769 39.000 0.138 0.000 1.166 705 F HN 0.308 nan 8.300 nan 0.000 0.511 706 V N 3.203 123.364 119.914 0.411 0.000 2.649 706 V HA 0.369 4.489 4.120 0.000 0.000 0.292 706 V C 0.707 176.988 176.094 0.310 0.000 1.055 706 V CA 0.065 62.589 62.300 0.374 0.000 1.023 706 V CB 0.976 32.944 31.823 0.242 0.000 0.992 706 V HN 0.970 nan 8.190 nan 0.000 0.480 707 G N 5.387 114.434 108.800 0.413 0.000 3.372 707 G HA2 0.330 4.290 3.960 0.000 0.000 0.178 707 G HA3 0.330 4.290 3.960 0.000 0.000 0.178 707 G C -2.525 172.559 174.900 0.305 0.000 1.817 707 G CA -0.605 44.773 45.100 0.463 0.000 0.996 707 G HN 0.598 nan 8.290 nan 0.000 0.559 708 P HA 0.257 nan 4.420 nan 0.000 0.268 708 P C 0.305 177.782 177.300 0.295 0.000 1.205 708 P CA 0.113 63.304 63.100 0.151 0.000 0.771 708 P CB 1.066 32.767 31.700 0.001 0.000 0.858 709 G N 2.095 110.999 108.800 0.174 0.000 2.510 709 G HA2 0.328 4.288 3.960 0.000 0.000 0.280 709 G HA3 0.328 4.288 3.960 0.000 0.000 0.280 709 G C -0.575 174.380 174.900 0.092 0.000 1.386 709 G CA -0.580 44.594 45.100 0.124 0.000 1.047 709 G HN 0.655 nan 8.290 nan 0.000 0.527 710 N N -0.841 117.862 118.700 0.004 0.000 2.292 710 N HA 0.301 5.041 4.740 0.000 0.000 0.303 710 N C -0.636 174.891 175.510 0.027 0.000 1.140 710 N CA -0.788 52.257 53.050 -0.009 0.000 0.788 710 N CB 2.042 40.471 38.487 -0.096 0.000 1.361 710 N HN 0.406 nan 8.380 nan 0.000 0.489 711 R N -0.041 120.481 120.500 0.036 0.000 2.643 711 R HA 0.101 4.441 4.340 0.000 0.000 0.270 711 R C -0.060 176.291 176.300 0.085 0.000 1.061 711 R CA -0.421 55.721 56.100 0.069 0.000 1.107 711 R CB 0.363 30.698 30.300 0.057 0.000 0.999 711 R HN 0.543 nan 8.270 nan 0.000 0.460 712 F N 1.575 121.518 119.950 -0.011 0.000 2.590 712 F HA 0.116 4.643 4.527 0.000 0.000 0.389 712 F C 1.239 177.031 175.800 -0.012 0.000 1.049 712 F CA 1.633 59.626 58.000 -0.012 0.000 1.199 712 F CB 0.197 39.191 39.000 -0.011 0.000 1.058 712 F HN 0.817 nan 8.300 nan 0.000 0.556 713 G N 4.025 112.482 108.800 -0.572 0.000 2.194 713 G HA2 -0.238 3.722 3.960 0.000 0.000 0.236 713 G HA3 -0.238 3.722 3.960 0.000 0.000 0.236 713 G C -0.086 174.688 174.900 -0.211 0.000 0.987 713 G CA 0.034 44.860 45.100 -0.455 0.000 0.635 713 G HN 0.623 nan 8.290 nan 0.000 0.520 714 E N 1.625 121.744 120.200 -0.135 0.000 2.102 714 E HA 0.415 4.766 4.350 0.000 0.000 0.263 714 E C -2.647 173.911 176.600 -0.071 0.000 0.894 714 E CA -1.992 54.361 56.400 -0.078 0.000 0.746 714 E CB 1.935 31.614 29.700 -0.036 0.000 1.129 714 E HN 0.183 nan 8.360 nan 0.000 0.416 715 P HA 0.038 nan 4.420 nan 0.000 0.270 715 P C -0.434 176.845 177.300 -0.034 0.000 1.223 715 P CA 0.043 63.114 63.100 -0.049 0.000 0.785 715 P CB 0.692 32.366 31.700 -0.043 0.000 0.923 716 I N 3.616 124.164 120.570 -0.036 0.000 2.297 716 I HA 0.235 4.405 4.170 0.000 0.000 0.291 716 I C -2.047 174.086 176.117 0.027 0.000 1.033 716 I CA -2.413 58.860 61.300 -0.044 0.000 1.253 716 I CB 1.106 39.011 38.000 -0.159 0.000 1.396 716 I HN 0.155 nan 8.210 nan 0.000 0.476 717 P HA 0.072 nan 4.420 nan 0.000 0.268 717 P C 0.973 178.321 177.300 0.081 0.000 1.205 717 P CA -0.073 63.072 63.100 0.075 0.000 0.771 717 P CB 0.989 32.729 31.700 0.066 0.000 0.858 718 I N 2.175 122.803 120.570 0.096 0.000 2.530 718 I HA -0.271 3.899 4.170 0.000 0.000 0.257 718 I C 1.664 177.817 176.117 0.060 0.000 1.179 718 I CA 1.678 63.018 61.300 0.067 0.000 1.440 718 I CB -0.008 38.040 38.000 0.080 0.000 1.087 718 I HN 0.346 nan 8.210 nan 0.000 0.440 719 S N -0.232 115.520 115.700 0.087 0.000 2.481 719 S HA -0.091 4.379 4.470 0.000 0.000 0.231 719 S C 1.702 176.401 174.600 0.166 0.000 0.996 719 S CA 0.548 58.815 58.200 0.112 0.000 0.942 719 S CB -0.229 63.026 63.200 0.093 0.000 0.768 719 S HN 0.503 nan 8.310 nan 0.000 0.520 720 K N 0.458 120.919 120.400 0.102 0.000 2.374 720 K HA 0.444 4.764 4.320 0.000 0.000 0.202 720 K C 2.048 178.657 176.600 0.015 0.000 1.040 720 K CA 0.434 56.737 56.287 0.027 0.000 1.085 720 K CB 0.148 32.686 32.500 0.063 0.000 0.873 720 K HN 0.360 nan 8.250 nan 0.000 0.539 721 A N 2.540 125.397 122.820 0.063 0.000 1.917 721 A HA -0.242 4.078 4.320 0.000 0.000 0.219 721 A C 2.046 179.629 177.584 -0.003 0.000 1.182 721 A CA 1.856 53.924 52.037 0.051 0.000 0.633 721 A CB -0.955 18.016 19.000 -0.048 0.000 0.819 721 A HN 0.516 nan 8.150 nan 0.000 0.448 722 H N -0.535 118.467 119.070 -0.113 0.000 2.489 722 H HA -0.038 4.518 4.556 0.000 0.000 0.293 722 H C 1.243 176.607 175.328 0.060 0.000 1.066 722 H CA 1.434 57.415 56.048 -0.111 0.000 1.305 722 H CB -0.500 29.184 29.762 -0.131 0.000 1.386 722 H HN 0.657 nan 8.280 nan 0.000 0.551 723 E N 0.380 120.225 120.200 -0.592 0.000 2.418 723 E HA -0.068 4.282 4.350 0.000 0.000 0.197 723 E C 0.927 177.334 176.600 -0.323 0.000 1.026 723 E CA 0.250 56.356 56.400 -0.490 0.000 0.862 723 E CB 0.074 29.386 29.700 -0.646 0.000 0.799 723 E HN 0.741 nan 8.360 nan 0.000 0.518 724 H N -0.558 118.551 119.070 0.064 0.000 2.652 724 H HA 0.231 4.787 4.556 0.000 0.000 0.274 724 H C 0.240 175.782 175.328 0.356 0.000 1.021 724 H CA 0.083 56.262 56.048 0.218 0.000 1.187 724 H CB 0.841 30.683 29.762 0.134 0.000 1.505 724 H HN 0.054 nan 8.280 nan 0.000 0.530 725 I N 1.212 122.025 120.570 0.405 0.000 2.307 725 I HA -0.009 4.161 4.170 0.000 0.000 0.289 725 I C 0.722 176.991 176.117 0.254 0.000 1.021 725 I CA -0.423 61.075 61.300 0.331 0.000 1.224 725 I CB 1.009 39.067 38.000 0.097 0.000 1.376 725 I HN -0.009 nan 8.210 nan 0.000 0.470 726 F N 5.928 125.854 119.950 -0.040 0.000 2.123 726 F HA 0.376 4.903 4.527 0.000 0.000 0.289 726 F C 1.183 176.812 175.800 -0.285 0.000 1.099 726 F CA 1.090 58.730 58.000 -0.601 0.000 1.234 726 F CB 0.310 38.936 39.000 -0.623 0.000 1.034 726 F HN 0.411 nan 8.300 nan 0.000 0.479 733 D N 3.251 123.491 120.400 -0.267 0.000 2.558 733 D HA 0.172 4.812 4.640 0.000 0.000 0.221 733 D C -0.184 176.070 176.300 -0.077 0.000 1.143 733 D CA -0.119 53.819 54.000 -0.103 0.000 1.010 733 D CB -0.254 40.571 40.800 0.041 0.000 1.068 733 D HN 0.311 nan 8.370 nan 0.000 0.511 734 W N 2.227 123.482 121.300 -0.075 0.000 2.391 734 W HA 0.075 4.735 4.660 0.000 0.000 0.339 734 W C 0.641 177.171 176.519 0.018 0.000 1.252 734 W CA -0.148 57.176 57.345 -0.036 0.000 1.304 734 W CB 0.373 29.730 29.460 -0.172 0.000 1.179 734 W HN 0.106 nan 8.180 nan 0.000 0.567 735 S N 1.520 117.526 115.700 0.510 0.000 2.536 735 S HA 0.751 5.221 4.470 0.000 0.000 0.287 735 S C -0.729 174.168 174.600 0.495 0.000 1.101 735 S CA -1.035 57.454 58.200 0.482 0.000 0.950 735 S CB 1.916 65.289 63.200 0.289 0.000 1.056 735 S HN 0.567 nan 8.310 nan 0.000 0.481 736 A N 2.650 125.709 122.820 0.398 0.000 2.511 736 A HA 0.439 4.759 4.320 0.000 0.000 0.340 736 A C 1.188 178.815 177.584 0.071 0.000 1.396 736 A CA -0.669 51.429 52.037 0.102 0.000 0.887 736 A CB 0.124 19.069 19.000 -0.093 0.000 1.145 736 A HN 0.677 nan 8.150 nan 0.000 0.497 737 R N 1.635 122.142 120.500 0.011 0.000 2.091 737 R HA -0.173 4.167 4.340 0.000 0.000 0.238 737 R C 1.138 177.417 176.300 -0.036 0.000 1.136 737 R CA 2.013 58.095 56.100 -0.029 0.000 0.959 737 R CB -0.439 29.791 30.300 -0.117 0.000 0.856 737 R HN 0.863 nan 8.270 nan 0.000 0.437 738 D N 0.370 120.721 120.400 -0.082 0.000 2.144 738 D HA -0.116 4.524 4.640 0.000 0.000 0.200 738 D C 2.055 178.398 176.300 0.071 0.000 0.978 738 D CA 0.844 54.823 54.000 -0.036 0.000 0.833 738 D CB -0.617 40.123 40.800 -0.100 0.000 0.961 738 D HN 0.241 nan 8.370 nan 0.000 0.470 739 I N 0.243 120.851 120.570 0.064 0.000 2.252 739 I HA -0.245 3.925 4.170 0.000 0.000 0.245 739 I C 2.827 179.068 176.117 0.206 0.000 1.102 739 I CA 1.081 62.465 61.300 0.140 0.000 1.385 739 I CB -0.322 37.725 38.000 0.078 0.000 1.064 739 I HN 0.050 nan 8.210 nan 0.000 0.414 740 Q N 0.792 120.691 119.800 0.164 0.000 2.050 740 Q HA -0.305 4.035 4.340 0.000 0.000 0.202 740 Q C 2.281 178.447 176.000 0.277 0.000 0.980 740 Q CA 1.851 57.761 55.803 0.177 0.000 0.840 740 Q CB -0.097 28.698 28.738 0.094 0.000 0.898 740 Q HN 0.474 nan 8.270 nan 0.000 0.424 741 Q N -0.418 119.545 119.800 0.273 0.000 2.096 741 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 741 Q C 1.738 178.050 176.000 0.519 0.000 0.982 741 Q CA 1.620 57.687 55.803 0.440 0.000 0.850 741 Q CB -0.363 28.553 28.738 0.296 0.000 0.901 741 Q HN 0.678 nan 8.270 nan 0.000 0.422 742 W N 1.368 122.778 121.300 0.183 0.000 2.436 742 W HA -0.139 4.521 4.660 0.000 0.000 0.284 742 W C 1.530 178.110 176.519 0.103 0.000 1.225 742 W CA 1.463 58.878 57.345 0.117 0.000 1.271 742 W CB 0.212 29.718 29.460 0.076 0.000 1.114 742 W HN 0.343 nan 8.180 nan 0.000 0.559 743 E N -0.055 120.185 120.200 0.068 0.000 2.166 743 E HA -0.239 4.111 4.350 0.000 0.000 0.192 743 E C 2.079 178.639 176.600 -0.065 0.000 0.967 743 E CA 0.751 57.093 56.400 -0.097 0.000 0.840 743 E CB -1.704 28.048 29.700 0.087 0.000 0.795 743 E HN 0.427 nan 8.360 nan 0.000 0.470 744 Y N 1.769 122.031 120.300 -0.064 0.000 2.315 744 Y HA 0.028 4.578 4.550 0.000 0.000 0.288 744 Y C 0.533 176.349 175.900 -0.138 0.000 1.154 744 Y CA 0.330 58.375 58.100 -0.092 0.000 1.229 744 Y CB -0.180 38.241 38.460 -0.065 0.000 0.980 744 Y HN -0.205 nan 8.280 nan 0.000 0.540 745 V N 4.486 123.919 119.914 -0.801 0.000 2.432 745 V HA 0.165 4.285 4.120 0.000 0.000 0.275 745 V C -1.224 174.634 176.094 -0.393 0.000 1.043 745 V CA -1.060 60.836 62.300 -0.674 0.000 0.925 745 V CB 1.241 32.650 31.823 -0.689 0.000 0.985 745 V HN 0.327 nan 8.190 nan 0.000 0.466 746 P HA 0.254 nan 4.420 nan 0.000 0.282 746 P C 0.729 177.915 177.300 -0.191 0.000 1.327 746 P CA 0.115 63.066 63.100 -0.250 0.000 0.949 746 P CB 0.619 32.206 31.700 -0.189 0.000 1.445 747 L N -0.864 120.245 121.223 -0.190 0.000 2.591 747 L HA 0.356 4.696 4.340 0.000 0.000 0.228 747 L C 1.139 177.933 176.870 -0.125 0.000 1.133 747 L CA 0.515 55.260 54.840 -0.158 0.000 0.880 747 L CB -0.716 41.225 42.059 -0.197 0.000 1.033 747 L HN 0.114 nan 8.230 nan 0.000 0.450 748 G N 0.181 108.926 108.800 -0.091 0.000 2.592 748 G HA2 -0.138 3.822 3.960 0.000 0.000 0.684 748 G HA3 -0.138 3.822 3.960 0.000 0.000 0.684 748 G C -2.913 171.957 174.900 -0.050 0.000 1.291 748 G CA -1.259 43.799 45.100 -0.070 0.000 0.891 748 G HN -0.076 nan 8.290 nan 0.000 0.544 749 P HA 0.466 nan 4.420 nan 0.000 0.265 749 P C -0.145 177.189 177.300 0.057 0.000 1.193 749 P CA 0.222 63.206 63.100 -0.194 0.000 0.765 749 P CB 0.483 31.812 31.700 -0.619 0.000 0.823 750 F N 2.216 122.159 119.950 -0.012 0.000 1.952 750 F HA 0.250 4.777 4.527 0.000 0.000 0.219 750 F C 1.348 177.216 175.800 0.114 0.000 1.272 750 F CA 0.156 58.186 58.000 0.050 0.000 1.255 750 F CB -0.644 38.376 39.000 0.033 0.000 1.971 750 F HN -0.004 nan 8.300 nan 0.000 0.130 751 L N 0.832 122.025 121.223 -0.049 0.000 2.275 751 L HA 0.022 4.362 4.340 0.000 0.000 0.215 751 L C 2.169 179.135 176.870 0.159 0.000 1.119 751 L CA 1.219 56.017 54.840 -0.070 0.000 0.790 751 L CB -1.123 40.925 42.059 -0.018 0.000 0.919 751 L HN 0.591 nan 8.230 nan 0.000 0.443 752 G N -0.510 108.408 108.800 0.197 0.000 2.776 752 G HA2 -0.116 3.844 3.960 0.000 0.000 0.209 752 G HA3 -0.116 3.844 3.960 0.000 0.000 0.209 752 G C 1.629 176.759 174.900 0.382 0.000 1.145 752 G CA 0.324 45.579 45.100 0.258 0.000 0.791 752 G HN 0.195 nan 8.290 nan 0.000 0.530 753 K N 0.116 120.685 120.400 0.283 0.000 2.443 753 K HA 0.053 4.374 4.320 0.000 0.000 0.200 753 K C 2.420 179.044 176.600 0.041 0.000 1.278 753 K CA 0.885 57.284 56.287 0.186 0.000 0.925 753 K CB -0.232 32.395 32.500 0.213 0.000 1.225 753 K HN 0.284 nan 8.250 nan 0.000 0.514 754 S N 1.662 117.411 115.700 0.082 0.000 2.595 754 S HA -0.082 4.388 4.470 0.000 0.000 0.235 754 S C 1.783 176.396 174.600 0.022 0.000 0.974 754 S CA 0.295 58.507 58.200 0.021 0.000 0.942 754 S CB -0.928 62.234 63.200 -0.064 0.000 0.766 754 S HN 0.341 nan 8.310 nan 0.000 0.536 755 F N 0.866 120.830 119.950 0.023 0.000 2.558 755 F HA 0.561 5.088 4.527 0.000 0.000 0.298 755 F C 0.845 176.650 175.800 0.008 0.000 1.119 755 F CA -0.139 57.862 58.000 0.002 0.000 1.451 755 F CB -0.573 38.421 39.000 -0.009 0.000 1.091 755 F HN 0.329 nan 8.300 nan 0.000 0.563 756 G N -0.391 108.078 108.800 -0.552 0.000 2.433 756 G HA2 0.426 4.386 3.960 0.000 0.000 0.306 756 G HA3 0.426 4.386 3.960 0.000 0.000 0.306 756 G C -1.599 173.214 174.900 -0.144 0.000 1.627 756 G CA -0.714 44.191 45.100 -0.326 0.000 0.893 756 G HN 0.058 nan 8.290 nan 0.000 0.648 757 T N 1.608 116.184 114.554 0.037 0.000 3.031 757 T HA 0.621 4.971 4.350 0.000 0.000 0.305 757 T C -0.237 174.511 174.700 0.080 0.000 0.985 757 T CA -0.410 61.735 62.100 0.074 0.000 1.008 757 T CB 1.705 70.509 68.868 -0.107 0.000 1.005 757 T HN 0.588 nan 8.240 nan 0.000 0.444 758 T N 4.384 119.033 114.554 0.159 0.000 2.867 758 T HA 0.743 5.093 4.350 0.000 0.000 0.282 758 T C 0.221 174.925 174.700 0.006 0.000 1.000 758 T CA -0.650 61.530 62.100 0.134 0.000 1.042 758 T CB 0.431 69.490 68.868 0.318 0.000 0.973 758 T HN 0.649 nan 8.240 nan 0.000 0.465 759 I N -0.593 119.987 120.570 0.015 0.000 2.689 759 I HA 0.726 4.896 4.170 0.000 0.000 0.299 759 I C 0.215 176.372 176.117 0.066 0.000 1.059 759 I CA -1.145 60.160 61.300 0.009 0.000 1.055 759 I CB 2.206 40.200 38.000 -0.009 0.000 1.243 759 I HN 0.592 nan 8.210 nan 0.000 0.425 760 S N 2.984 118.742 115.700 0.097 0.000 2.585 760 S HA 0.382 4.852 4.470 0.000 0.000 0.273 760 S C -1.916 172.774 174.600 0.150 0.000 1.339 760 S CA -0.796 57.494 58.200 0.150 0.000 1.028 760 S CB 0.647 63.983 63.200 0.228 0.000 0.906 760 S HN 0.655 nan 8.310 nan 0.000 0.528 761 P HA 0.090 nan 4.420 nan 0.000 0.221 761 P C -0.419 176.817 177.300 -0.106 0.000 1.155 761 P CA 0.530 63.572 63.100 -0.097 0.000 0.812 761 P CB -0.003 31.495 31.700 -0.337 0.000 0.801 762 W N 0.664 122.075 121.300 0.184 0.000 2.387 762 W HA 0.295 4.955 4.660 0.000 0.000 0.310 762 W C -0.311 176.344 176.519 0.228 0.000 1.181 762 W CA -0.744 56.702 57.345 0.167 0.000 1.333 762 W CB 0.466 30.009 29.460 0.137 0.000 1.286 762 W HN -0.365 nan 8.180 nan 0.000 0.455 763 V N 5.885 126.091 119.914 0.486 0.000 2.372 763 V HA 0.042 4.162 4.120 0.000 0.000 0.261 763 V C 0.278 176.583 176.094 0.351 0.000 1.055 763 V CA -0.753 61.828 62.300 0.468 0.000 0.930 763 V CB 0.128 32.259 31.823 0.513 0.000 1.031 763 V HN 0.238 nan 8.190 nan 0.000 0.479 764 V N 9.616 129.646 119.914 0.195 0.000 2.439 764 V HA 0.176 4.296 4.120 0.000 0.000 0.271 764 V C -1.152 174.931 176.094 -0.018 0.000 1.040 764 V CA -1.087 61.192 62.300 -0.035 0.000 1.002 764 V CB 0.910 32.480 31.823 -0.421 0.000 1.000 764 V HN 0.739 nan 8.190 nan 0.000 0.477 768 A N 0.923 123.772 122.820 0.048 0.000 2.119 768 A HA 0.211 4.532 4.320 0.000 0.000 0.217 768 A C 1.207 178.908 177.584 0.193 0.000 1.153 768 A CA 0.653 52.742 52.037 0.086 0.000 0.692 768 A CB -0.129 18.884 19.000 0.022 0.000 0.799 768 A HN 0.161 nan 8.150 nan 0.000 0.458 772 F N -0.114 119.920 119.950 0.139 0.000 2.639 772 F HA 0.321 4.848 4.527 0.000 0.000 0.302 772 F C 0.839 176.682 175.800 0.073 0.000 1.097 772 F CA -0.464 57.608 58.000 0.121 0.000 1.294 772 F CB 0.552 39.649 39.000 0.161 0.000 1.027 772 F HN -0.184 nan 8.300 nan 0.000 0.550 773 V N 2.336 122.276 119.914 0.042 0.000 2.811 773 V HA 0.484 4.604 4.120 0.000 0.000 0.302 773 V C -0.013 175.945 176.094 -0.227 0.000 1.063 773 V CA -0.302 61.777 62.300 -0.368 0.000 1.088 773 V CB 1.439 32.980 31.823 -0.471 0.000 0.982 773 V HN 0.047 nan 8.190 nan 0.000 0.485 774 V N 3.397 123.142 119.914 -0.282 0.000 3.130 774 V HA 0.718 4.838 4.120 0.000 0.000 0.310 774 V C -2.858 173.135 176.094 -0.169 0.000 1.158 774 V CA -2.671 59.531 62.300 -0.162 0.000 1.029 774 V CB 1.630 33.389 31.823 -0.106 0.000 1.057 774 V HN 0.715 nan 8.190 nan 0.000 0.436 775 P HA 0.157 nan 4.420 nan 0.000 0.267 775 P C -0.629 176.599 177.300 -0.121 0.000 1.200 775 P CA 0.169 63.205 63.100 -0.106 0.000 0.772 775 P CB 0.202 31.850 31.700 -0.086 0.000 0.855 776 N N 2.765 121.391 118.700 -0.123 0.000 2.508 776 N HA 0.186 4.926 4.740 0.000 0.000 0.264 776 N C -2.154 173.246 175.510 -0.182 0.000 1.216 776 N CA -0.978 51.983 53.050 -0.149 0.000 0.943 776 N CB -0.760 37.630 38.487 -0.162 0.000 1.113 776 N HN 0.283 nan 8.380 nan 0.000 0.447 777 P HA 0.039 nan 4.420 nan 0.000 0.269 777 P C -0.028 177.095 177.300 -0.294 0.000 1.209 777 P CA -0.087 62.880 63.100 -0.222 0.000 0.776 777 P CB 0.638 32.192 31.700 -0.244 0.000 0.876 778 K N 2.849 123.120 120.400 -0.214 0.000 2.379 778 K HA 0.068 4.388 4.320 0.000 0.000 0.284 778 K C -0.415 176.020 176.600 -0.275 0.000 1.044 778 K CA -0.033 56.130 56.287 -0.206 0.000 0.974 778 K CB 0.229 32.660 32.500 -0.115 0.000 0.962 778 K HN 0.409 nan 8.250 nan 0.000 0.474 779 Q N 2.970 122.569 119.800 -0.336 0.000 2.293 779 Q HA 0.200 4.540 4.340 0.000 0.000 0.261 779 Q C -1.390 174.537 176.000 -0.122 0.000 0.960 779 Q CA -0.726 54.858 55.803 -0.366 0.000 0.882 779 Q CB 1.814 30.182 28.738 -0.617 0.000 1.275 779 Q HN 0.530 nan 8.270 nan 0.000 0.445 780 D N 3.109 123.523 120.400 0.023 0.000 2.763 780 D HA 0.346 4.986 4.640 0.000 0.000 0.235 780 D C -2.541 173.786 176.300 0.044 0.000 1.334 780 D CA -1.657 52.356 54.000 0.021 0.000 0.950 780 D CB 1.586 42.396 40.800 0.017 0.000 1.433 780 D HN 0.150 nan 8.370 nan 0.000 0.580 781 P HA 0.142 nan 4.420 nan 0.000 0.269 781 P C -0.580 176.725 177.300 0.007 0.000 1.217 781 P CA -0.333 62.782 63.100 0.025 0.000 0.783 781 P CB 0.476 32.215 31.700 0.064 0.000 0.898 782 K N 3.054 123.461 120.400 0.012 0.000 2.379 782 K HA 0.154 4.474 4.320 0.000 0.000 0.284 782 K C -1.846 174.773 176.600 0.032 0.000 1.044 782 K CA -1.421 54.856 56.287 -0.016 0.000 0.974 782 K CB -0.115 32.378 32.500 -0.011 0.000 0.962 782 K HN 0.357 nan 8.250 nan 0.000 0.474 783 P HA -0.021 nan 4.420 nan 0.000 0.271 783 P C -0.248 177.096 177.300 0.072 0.000 1.233 783 P CA -0.205 62.950 63.100 0.092 0.000 0.789 783 P CB 0.595 32.349 31.700 0.089 0.000 0.951 784 L N 2.046 123.330 121.223 0.102 0.000 2.483 784 L HA 0.005 4.345 4.340 0.000 0.000 0.275 784 L C -0.928 175.992 176.870 0.083 0.000 1.220 784 L CA -1.180 53.740 54.840 0.135 0.000 0.833 784 L CB -0.451 41.774 42.059 0.277 0.000 1.102 784 L HN 0.319 nan 8.230 nan 0.000 0.490 785 P HA -0.280 nan 4.420 nan 0.000 0.219 785 P C 1.272 178.651 177.300 0.130 0.000 1.158 785 P CA 1.762 64.928 63.100 0.110 0.000 0.895 785 P CB -0.111 31.663 31.700 0.124 0.000 0.792 786 Y N -1.429 118.916 120.300 0.076 0.000 2.403 786 Y HA -0.032 4.518 4.550 0.000 0.000 0.291 786 Y C 1.485 177.450 175.900 0.108 0.000 1.143 786 Y CA 0.893 59.041 58.100 0.081 0.000 1.257 786 Y CB -1.272 37.233 38.460 0.074 0.000 0.984 786 Y HN -0.092 nan 8.280 nan 0.000 0.550 787 L N 0.085 121.048 121.223 -0.434 0.000 2.667 787 L HA 0.212 4.552 4.340 0.000 0.000 0.232 787 L C 0.211 177.057 176.870 -0.040 0.000 1.138 787 L CA -0.457 54.197 54.840 -0.309 0.000 0.921 787 L CB 0.355 42.171 42.059 -0.404 0.000 1.180 787 L HN 0.313 nan 8.230 nan 0.000 0.487 788 C N 2.023 121.314 119.300 -0.016 0.000 2.307 788 C HA 0.500 4.960 4.460 0.000 0.000 0.340 788 C C -0.117 174.902 174.990 0.048 0.000 1.275 788 C CA -0.304 58.700 59.018 -0.022 0.000 1.811 788 C CB -0.490 27.234 27.740 -0.026 0.000 2.372 788 C HN 0.497 nan 8.230 nan 0.000 0.531 789 H N 2.717 121.764 119.070 -0.040 0.000 2.974 789 H HA 0.324 4.880 4.556 0.000 0.000 0.366 789 H C -0.073 175.229 175.328 -0.042 0.000 1.155 789 H CA -0.011 56.018 56.048 -0.032 0.000 1.186 789 H CB 1.167 30.909 29.762 -0.033 0.000 1.799 789 H HN 0.542 nan 8.280 nan 0.000 0.541 790 S N 1.746 117.458 115.700 0.020 0.000 2.478 790 S HA -0.091 4.379 4.470 0.000 0.000 0.222 790 S C 0.847 175.481 174.600 0.057 0.000 1.008 790 S CA -0.025 58.155 58.200 -0.032 0.000 0.928 790 S CB -0.061 63.128 63.200 -0.019 0.000 0.781 790 S HN 0.710 nan 8.310 nan 0.000 0.518 791 Q N 3.293 123.206 119.800 0.188 0.000 2.264 791 Q HA 0.123 4.463 4.340 0.000 0.000 0.296 791 Q C -2.631 173.505 176.000 0.226 0.000 1.103 791 Q CA -1.606 54.294 55.803 0.163 0.000 0.967 791 Q CB 0.196 28.979 28.738 0.075 0.000 1.090 791 Q HN 0.174 nan 8.270 nan 0.000 0.379 792 P HA -0.063 nan 4.420 nan 0.000 0.267 792 P C -1.403 175.949 177.300 0.087 0.000 1.205 792 P CA 0.539 63.660 63.100 0.035 0.000 0.765 792 P CB 0.217 31.881 31.700 -0.059 0.000 0.828 793 Y N 1.078 121.296 120.300 -0.137 0.000 2.909 793 Y HA 0.193 4.744 4.550 0.000 0.000 0.239 793 Y C -0.563 175.171 175.900 -0.277 0.000 1.023 793 Y CA 0.041 58.024 58.100 -0.195 0.000 1.124 793 Y CB 0.423 38.893 38.460 0.016 0.000 1.226 793 Y HN 0.168 nan 8.280 nan 0.000 0.652 794 T N 1.415 115.677 114.554 -0.488 0.000 2.856 794 T HA 0.581 4.931 4.350 0.000 0.000 0.283 794 T C -1.103 173.219 174.700 -0.630 0.000 1.008 794 T CA -0.177 61.725 62.100 -0.330 0.000 0.997 794 T CB 1.005 69.757 68.868 -0.193 0.000 0.992 794 T HN 0.016 nan 8.240 nan 0.000 0.454 795 F N 1.237 121.222 119.950 0.058 0.000 2.532 795 F HA 0.359 4.886 4.527 0.000 0.000 0.321 795 F C 0.388 176.258 175.800 0.116 0.000 1.089 795 F CA -1.268 56.808 58.000 0.127 0.000 0.926 795 F CB 1.336 40.461 39.000 0.208 0.000 1.168 795 F HN 0.373 nan 8.300 nan 0.000 0.459 796 D N 4.130 124.674 120.400 0.240 0.000 2.483 796 D HA 0.300 4.940 4.640 0.000 0.000 0.220 796 D C -0.669 175.670 176.300 0.066 0.000 1.173 796 D CA 0.214 54.282 54.000 0.115 0.000 0.964 796 D CB -0.090 40.774 40.800 0.107 0.000 1.046 796 D HN 0.383 nan 8.370 nan 0.000 0.517 797 I N 2.942 123.543 120.570 0.052 0.000 2.410 797 I HA 0.207 4.377 4.170 0.000 0.000 0.286 797 I C 0.213 176.252 176.117 -0.130 0.000 1.009 797 I CA -0.932 60.333 61.300 -0.058 0.000 1.111 797 I CB 1.358 39.345 38.000 -0.022 0.000 1.262 797 I HN 0.017 nan 8.210 nan 0.000 0.443 798 N N 7.810 126.344 118.700 -0.276 0.000 2.470 798 N HA 0.409 5.149 4.740 0.000 0.000 0.268 798 N C -0.798 174.599 175.510 -0.188 0.000 1.136 798 N CA -0.013 52.876 53.050 -0.269 0.000 0.961 798 N CB 1.661 39.868 38.487 -0.467 0.000 1.067 798 N HN 0.414 nan 8.380 nan 0.000 0.468 799 L N 0.738 121.907 121.223 -0.089 0.000 2.342 799 L HA 0.502 4.842 4.340 0.000 0.000 0.271 799 L C 0.250 177.115 176.870 -0.007 0.000 1.008 799 L CA -0.575 54.234 54.840 -0.052 0.000 0.818 799 L CB 1.985 44.019 42.059 -0.042 0.000 1.296 799 L HN 0.387 nan 8.230 nan 0.000 0.427 800 S N 1.132 116.834 115.700 0.004 0.000 2.546 800 S HA 0.804 5.274 4.470 0.000 0.000 0.274 800 S C -1.393 173.212 174.600 0.009 0.000 1.121 800 S CA -0.454 57.757 58.200 0.018 0.000 0.887 800 S CB 1.988 65.210 63.200 0.037 0.000 1.094 800 S HN 0.257 nan 8.310 nan 0.000 0.474 801 V N 3.678 123.598 119.914 0.010 0.000 2.577 801 V HA 0.694 4.814 4.120 0.000 0.000 0.303 801 V C -0.169 175.933 176.094 0.014 0.000 1.042 801 V CA -0.686 61.616 62.300 0.003 0.000 0.872 801 V CB 1.673 33.490 31.823 -0.009 0.000 0.998 801 V HN 0.953 nan 8.190 nan 0.000 0.423 802 S N 5.217 120.929 115.700 0.020 0.000 2.607 802 S HA 0.910 5.380 4.470 0.000 0.000 0.303 802 S C -0.954 173.670 174.600 0.040 0.000 1.086 802 S CA -0.750 57.467 58.200 0.029 0.000 0.995 802 S CB 2.223 65.442 63.200 0.032 0.000 1.084 802 S HN 0.771 nan 8.310 nan 0.000 0.507 803 L N 1.091 122.341 121.223 0.044 0.000 2.408 803 L HA 0.701 5.041 4.340 0.000 0.000 0.268 803 L C -1.171 175.732 176.870 0.055 0.000 0.986 803 L CA -0.512 54.364 54.840 0.060 0.000 0.820 803 L CB 1.868 43.962 42.059 0.057 0.000 1.303 803 L HN 0.946 nan 8.230 nan 0.000 0.411 804 K N 3.684 124.123 120.400 0.065 0.000 2.613 804 K HA 0.522 4.843 4.320 0.000 0.000 0.248 804 K C -0.301 176.334 176.600 0.058 0.000 0.959 804 K CA -0.537 55.783 56.287 0.054 0.000 0.855 804 K CB 1.626 34.157 32.500 0.052 0.000 1.143 804 K HN 0.801 nan 8.250 nan 0.000 0.437 805 G N 2.076 110.905 108.800 0.049 0.000 2.606 805 G HA2 -0.024 3.936 3.960 0.000 0.000 0.252 805 G HA3 -0.024 3.936 3.960 0.000 0.000 0.252 805 G C 0.697 175.621 174.900 0.040 0.000 1.206 805 G CA -0.292 44.837 45.100 0.047 0.000 0.861 805 G HN 0.885 nan 8.290 nan 0.000 0.561 806 E N 0.279 120.501 120.200 0.037 0.000 2.267 806 E HA -0.010 4.341 4.350 0.000 0.000 0.197 806 E C 1.235 177.851 176.600 0.026 0.000 0.998 806 E CA 0.672 57.091 56.400 0.031 0.000 0.830 806 E CB -0.059 29.657 29.700 0.027 0.000 0.751 806 E HN 0.417 nan 8.360 nan 0.000 0.491 810 Q N 1.317 121.129 119.800 0.019 0.000 2.337 810 Q HA 0.777 5.118 4.340 0.000 0.000 0.270 810 Q C -0.989 175.024 176.000 0.022 0.000 1.043 810 Q CA -0.490 55.324 55.803 0.018 0.000 0.794 810 Q CB 1.886 30.633 28.738 0.014 0.000 1.281 810 Q HN 0.335 nan 8.270 nan 0.000 0.446 811 A N 2.313 125.148 122.820 0.024 0.000 2.388 811 A HA 0.670 4.990 4.320 0.000 0.000 0.257 811 A C -0.433 177.165 177.584 0.023 0.000 1.095 811 A CA 0.136 52.190 52.037 0.029 0.000 0.791 811 A CB 0.576 19.596 19.000 0.033 0.000 1.029 811 A HN 0.750 nan 8.150 nan 0.000 0.489 812 A N 2.208 125.043 122.820 0.024 0.000 2.292 812 A HA 0.603 4.923 4.320 0.000 0.000 0.319 812 A C 0.372 177.967 177.584 0.018 0.000 1.206 812 A CA -0.349 51.699 52.037 0.018 0.000 0.835 812 A CB 0.109 19.119 19.000 0.017 0.000 1.164 812 A HN 0.783 nan 8.150 nan 0.000 0.505 813 T N 3.325 117.887 114.554 0.013 0.000 2.727 813 T HA 0.296 4.646 4.350 0.000 0.000 0.295 813 T C 1.341 176.046 174.700 0.008 0.000 0.915 813 T CA 0.237 62.345 62.100 0.013 0.000 1.066 813 T CB -0.213 68.662 68.868 0.011 0.000 0.891 813 T HN 0.601 nan 8.240 nan 0.000 0.516 814 I N -0.184 120.392 120.570 0.011 0.000 3.968 814 I HA 0.467 4.637 4.170 0.000 0.000 0.328 814 I C 0.548 176.671 176.117 0.009 0.000 1.290 814 I CA -0.361 60.943 61.300 0.007 0.000 1.163 814 I CB 0.411 38.417 38.000 0.011 0.000 1.024 814 I HN 0.491 nan 8.210 nan 0.000 0.413 815 C N 1.566 120.875 119.300 0.014 0.000 2.891 815 C HA 0.583 5.043 4.460 0.000 0.000 0.342 815 C C -1.082 173.923 174.990 0.025 0.000 1.126 815 C CA -0.422 58.611 59.018 0.024 0.000 1.322 815 C CB 1.868 29.634 27.740 0.043 0.000 1.763 815 C HN 0.504 nan 8.230 nan 0.000 0.491 816 R N 3.843 124.360 120.500 0.029 0.000 2.473 816 R HA 0.659 4.999 4.340 0.000 0.000 0.303 816 R C -0.669 175.668 176.300 0.062 0.000 1.002 816 R CA -0.025 56.095 56.100 0.033 0.000 0.884 816 R CB 2.065 32.378 30.300 0.021 0.000 1.173 816 R HN 0.789 nan 8.270 nan 0.000 0.464 817 S N 1.338 117.081 115.700 0.072 0.000 2.851 817 S HA 0.564 5.034 4.470 0.000 0.000 0.317 817 S C -1.523 173.113 174.600 0.060 0.000 1.144 817 S CA -0.727 57.554 58.200 0.135 0.000 0.862 817 S CB 1.670 64.971 63.200 0.169 0.000 1.259 817 S HN 0.587 nan 8.310 nan 0.000 0.564 818 N N 0.207 118.914 118.700 0.011 0.000 2.371 818 N HA 0.284 5.024 4.740 0.000 0.000 0.280 818 N C -0.649 174.771 175.510 -0.150 0.000 1.084 818 N CA -0.399 52.553 53.050 -0.163 0.000 0.892 818 N CB 1.286 39.567 38.487 -0.342 0.000 1.653 818 N HN 0.526 nan 8.380 nan 0.000 0.480 819 F N 3.571 123.425 119.950 -0.159 0.000 2.451 819 F HA 0.019 4.547 4.527 0.000 0.000 0.299 819 F C 2.177 177.948 175.800 -0.048 0.000 1.101 819 F CA 1.260 59.226 58.000 -0.057 0.000 1.436 819 F CB 0.229 39.223 39.000 -0.010 0.000 1.074 819 F HN 0.622 nan 8.300 nan 0.000 0.553 820 K N -0.744 119.553 120.400 -0.171 0.000 2.515 820 K HA -0.111 4.209 4.320 0.000 0.000 0.196 820 K C 0.349 176.847 176.600 -0.169 0.000 1.038 820 K CA 0.542 56.711 56.287 -0.197 0.000 0.967 820 K CB -0.568 31.847 32.500 -0.141 0.000 0.780 820 K HN 0.212 nan 8.250 nan 0.000 0.483 824 W N 2.843 124.162 121.300 0.033 0.000 2.520 824 W HA 0.545 5.205 4.660 0.000 0.000 0.323 824 W C 0.555 177.041 176.519 -0.055 0.000 1.062 824 W CA -0.179 57.116 57.345 -0.082 0.000 1.215 824 W CB 1.284 30.671 29.460 -0.120 0.000 1.340 824 W HN 0.090 nan 8.180 nan 0.000 0.516 828 Q N 0.898 120.694 119.800 -0.007 0.000 2.119 828 Q HA -0.176 4.165 4.340 0.000 0.000 0.201 828 Q C 1.801 177.796 176.000 -0.009 0.000 0.972 828 Q CA 1.810 57.651 55.803 0.064 0.000 0.847 828 Q CB 0.034 28.912 28.738 0.233 0.000 0.903 828 Q HN 0.517 nan 8.270 nan 0.000 0.433 829 Q N 0.476 120.213 119.800 -0.105 0.000 2.046 829 Q HA -0.135 4.205 4.340 0.000 0.000 0.200 829 Q C 2.173 178.190 176.000 0.028 0.000 0.975 829 Q CA 1.056 56.635 55.803 -0.375 0.000 0.836 829 Q CB -0.128 28.132 28.738 -0.796 0.000 0.896 829 Q HN 0.320 nan 8.270 nan 0.000 0.428 830 L N 0.279 121.609 121.223 0.178 0.000 2.056 830 L HA -0.172 4.168 4.340 0.000 0.000 0.207 830 L C 2.189 179.180 176.870 0.202 0.000 1.078 830 L CA 1.419 56.426 54.840 0.279 0.000 0.749 830 L CB -0.327 41.886 42.059 0.258 0.000 0.901 830 L HN 0.181 nan 8.230 nan 0.000 0.433 831 T N -1.827 112.815 114.554 0.147 0.000 2.708 831 T HA -0.278 4.072 4.350 0.000 0.000 0.266 831 T C 1.751 176.612 174.700 0.268 0.000 1.037 831 T CA 1.778 63.980 62.100 0.168 0.000 1.146 831 T CB -0.428 68.528 68.868 0.147 0.000 0.865 831 T HN 0.540 nan 8.240 nan 0.000 0.435 832 H N 0.154 119.335 119.070 0.185 0.000 2.353 832 H HA -0.055 4.501 4.556 0.000 0.000 0.300 832 H C 2.100 177.569 175.328 0.235 0.000 1.090 832 H CA 1.966 58.155 56.048 0.235 0.000 1.327 832 H CB -0.437 29.376 29.762 0.085 0.000 1.383 832 H HN 0.600 nan 8.280 nan 0.000 0.508 833 H N -1.084 118.085 119.070 0.164 0.000 2.456 833 H HA -0.070 4.486 4.556 0.000 0.000 0.296 833 H C 1.582 176.921 175.328 0.019 0.000 1.079 833 H CA 1.173 57.291 56.048 0.117 0.000 1.322 833 H CB 0.317 30.242 29.762 0.272 0.000 1.388 833 H HN 0.488 nan 8.280 nan 0.000 0.538 834 S N -1.103 114.697 115.700 0.167 0.000 2.559 834 S HA 0.031 4.501 4.470 0.000 0.000 0.226 834 S C 1.741 176.338 174.600 -0.006 0.000 1.000 834 S CA 0.171 58.403 58.200 0.053 0.000 0.948 834 S CB 0.329 63.529 63.200 -0.000 0.000 0.870 834 S HN 0.202 nan 8.310 nan 0.000 0.497 835 V N 4.064 123.972 119.914 -0.010 0.000 2.469 835 V HA -0.196 3.924 4.120 0.000 0.000 0.251 835 V C 2.065 178.079 176.094 -0.135 0.000 1.064 835 V CA 2.345 64.598 62.300 -0.079 0.000 1.066 835 V CB -0.800 30.941 31.823 -0.136 0.000 0.667 835 V HN 0.843 nan 8.190 nan 0.000 0.461 836 N N -0.161 118.463 118.700 -0.126 0.000 2.398 836 N HA 0.184 4.925 4.740 0.000 0.000 0.188 836 N C 1.281 176.707 175.510 -0.140 0.000 1.122 836 N CA 1.150 54.123 53.050 -0.128 0.000 0.866 836 N CB 0.543 38.963 38.487 -0.111 0.000 0.970 836 N HN 0.588 nan 8.380 nan 0.000 0.462 837 G N -0.481 108.237 108.800 -0.135 0.000 2.195 837 G HA2 -0.267 3.693 3.960 0.000 0.000 0.224 837 G HA3 -0.267 3.693 3.960 0.000 0.000 0.224 837 G C 0.114 174.897 174.900 -0.196 0.000 0.990 837 G CA -0.107 44.872 45.100 -0.203 0.000 0.639 837 G HN 0.638 nan 8.290 nan 0.000 0.514 838 C N 3.038 122.291 119.300 -0.079 0.000 2.596 838 C HA 0.458 4.918 4.460 0.000 0.000 0.414 838 C C 0.964 175.963 174.990 0.015 0.000 1.396 838 C CA -0.038 58.990 59.018 0.017 0.000 1.698 838 C CB -0.681 27.132 27.740 0.121 0.000 2.572 838 C HN 0.641 nan 8.230 nan 0.000 0.604 839 N N 7.233 125.980 118.700 0.079 0.000 2.469 839 N HA 0.236 4.976 4.740 0.000 0.000 0.239 839 N C -0.735 174.781 175.510 0.011 0.000 1.053 839 N CA -0.153 52.936 53.050 0.066 0.000 0.937 839 N CB 0.285 38.876 38.487 0.173 0.000 1.163 839 N HN 0.718 nan 8.380 nan 0.000 0.509 840 L N 1.852 123.046 121.223 -0.049 0.000 2.439 840 L HA 0.291 4.631 4.340 0.000 0.000 0.269 840 L C 1.001 177.870 176.870 -0.002 0.000 1.179 840 L CA -0.161 54.634 54.840 -0.075 0.000 0.828 840 L CB 0.429 42.427 42.059 -0.102 0.000 1.106 840 L HN 0.379 nan 8.230 nan 0.000 0.467 841 R N 2.184 122.694 120.500 0.018 0.000 2.837 841 R HA 0.441 4.781 4.340 0.000 0.000 0.271 841 R C -2.606 173.734 176.300 0.066 0.000 0.993 841 R CA -2.134 53.992 56.100 0.043 0.000 0.931 841 R CB 1.479 31.797 30.300 0.030 0.000 1.206 841 R HN 0.285 nan 8.270 nan 0.000 0.474 842 P HA -0.039 nan 4.420 nan 0.000 0.262 842 P C 0.541 177.864 177.300 0.039 0.000 1.182 842 P CA 1.231 64.362 63.100 0.051 0.000 0.761 842 P CB 0.522 32.228 31.700 0.010 0.000 0.795 843 G N 1.978 110.818 108.800 0.067 0.000 2.241 843 G HA2 -0.202 3.758 3.960 0.000 0.000 0.244 843 G HA3 -0.202 3.758 3.960 0.000 0.000 0.244 843 G C 0.101 175.175 174.900 0.290 0.000 0.998 843 G CA -0.272 44.906 45.100 0.131 0.000 0.621 843 G HN 0.492 nan 8.290 nan 0.000 0.519 844 D N 0.102 120.608 120.400 0.176 0.000 2.449 844 D HA 0.440 5.080 4.640 0.000 0.000 0.236 844 D C 0.189 176.522 176.300 0.054 0.000 1.149 844 D CA 0.238 54.301 54.000 0.104 0.000 0.878 844 D CB 1.318 42.136 40.800 0.031 0.000 1.198 844 D HN 0.287 nan 8.370 nan 0.000 0.446 845 L N 2.757 123.947 121.223 -0.054 0.000 2.349 845 L HA 0.351 4.691 4.340 0.000 0.000 0.278 845 L C -1.568 175.193 176.870 -0.182 0.000 0.996 845 L CA -0.604 54.066 54.840 -0.283 0.000 0.825 845 L CB 1.314 43.147 42.059 -0.377 0.000 1.243 845 L HN 0.158 nan 8.230 nan 0.000 0.412 846 L N 5.411 126.358 121.223 -0.459 0.000 2.294 846 L HA 0.770 5.110 4.340 0.000 0.000 0.283 846 L C 0.225 176.986 176.870 -0.181 0.000 1.015 846 L CA -0.100 54.552 54.840 -0.314 0.000 0.831 846 L CB 1.302 43.039 42.059 -0.536 0.000 1.217 846 L HN 0.725 nan 8.230 nan 0.000 0.420 847 A N 1.706 124.599 122.820 0.121 0.000 2.293 847 A HA 0.568 4.888 4.320 0.000 0.000 0.302 847 A C 1.115 178.920 177.584 0.368 0.000 1.119 847 A CA 0.208 52.363 52.037 0.197 0.000 0.823 847 A CB 0.699 19.830 19.000 0.218 0.000 1.097 847 A HN 0.805 nan 8.150 nan 0.000 0.491 848 S N 0.894 116.811 115.700 0.360 0.000 2.406 848 S HA 0.406 4.876 4.470 0.000 0.000 0.228 848 S C 1.098 175.936 174.600 0.397 0.000 1.020 848 S CA 0.728 59.194 58.200 0.443 0.000 0.965 848 S CB -0.805 62.715 63.200 0.533 0.000 0.798 848 S HN 2.694 nan 8.310 nan 0.000 0.488 849 G N 0.226 109.209 108.800 0.305 0.000 2.619 849 G HA2 -0.011 3.949 3.960 0.000 0.000 0.686 849 G HA3 -0.011 3.949 3.960 0.000 0.000 0.686 849 G C -0.506 174.476 174.900 0.136 0.000 1.256 849 G CA -0.676 44.596 45.100 0.287 0.000 0.826 849 G HN 0.482 nan 8.290 nan 0.000 0.619 850 T N 0.753 115.269 114.554 -0.063 0.000 2.905 850 T HA 0.305 4.656 4.350 0.000 0.000 0.299 850 T C 1.099 175.722 174.700 -0.128 0.000 1.024 850 T CA 0.619 62.553 62.100 -0.275 0.000 1.151 850 T CB 0.135 68.450 68.868 -0.921 0.000 0.987 850 T HN 0.574 nan 8.240 nan 0.000 0.535 851 I N 3.329 123.907 120.570 0.013 0.000 2.291 851 I HA 0.232 4.402 4.170 0.000 0.000 0.292 851 I C 0.412 176.620 176.117 0.151 0.000 1.064 851 I CA -0.103 61.274 61.300 0.128 0.000 1.269 851 I CB 0.578 38.691 38.000 0.188 0.000 1.418 851 I HN 0.502 nan 8.210 nan 0.000 0.485 852 S N 3.752 119.558 115.700 0.178 0.000 2.557 852 S HA 0.673 5.143 4.470 0.000 0.000 0.291 852 S C 0.209 174.916 174.600 0.179 0.000 1.116 852 S CA -0.679 57.652 58.200 0.218 0.000 0.992 852 S CB 2.026 65.311 63.200 0.142 0.000 1.028 852 S HN 0.760 nan 8.310 nan 0.000 0.484 853 G N 0.960 109.859 108.800 0.164 0.000 2.557 853 G HA2 0.443 4.403 3.960 0.000 0.000 0.302 853 G HA3 0.443 4.403 3.960 0.000 0.000 0.302 853 G C 1.022 175.938 174.900 0.026 0.000 1.311 853 G CA -0.168 44.803 45.100 -0.216 0.000 1.030 853 G HN 0.714 nan 8.290 nan 0.000 0.509 854 S N -1.118 114.527 115.700 -0.093 0.000 2.406 854 S HA -0.061 4.409 4.470 0.000 0.000 0.228 854 S C 0.817 175.466 174.600 0.082 0.000 1.020 854 S CA 0.963 59.196 58.200 0.053 0.000 0.965 854 S CB -0.153 63.029 63.200 -0.029 0.000 0.798 854 S HN 0.546 nan 8.310 nan 0.000 0.488 855 D N 3.021 123.388 120.400 -0.055 0.000 2.390 855 D HA 0.261 4.902 4.640 0.000 0.000 0.249 855 D C -1.864 174.153 176.300 -0.472 0.000 1.144 855 D CA -2.317 51.579 54.000 -0.174 0.000 0.880 855 D CB 1.262 41.987 40.800 -0.124 0.000 1.182 855 D HN -0.044 nan 8.370 nan 0.000 0.451 856 P HA -0.158 nan 4.420 nan 0.000 0.218 856 P C 0.885 177.670 177.300 -0.858 0.000 1.146 856 P CA 0.988 63.218 63.100 -1.450 0.000 0.813 856 P CB 0.139 31.396 31.700 -0.738 0.000 0.778 857 E N 0.006 119.954 120.200 -0.421 0.000 2.338 857 E HA -0.121 4.229 4.350 0.000 0.000 0.197 857 E C 1.095 177.625 176.600 -0.116 0.000 1.007 857 E CA 1.204 57.481 56.400 -0.206 0.000 0.849 857 E CB -0.155 29.470 29.700 -0.125 0.000 0.774 857 E HN 0.248 nan 8.360 nan 0.000 0.506 858 S N -0.633 114.999 115.700 -0.114 0.000 2.572 858 S HA 0.193 4.663 4.470 0.000 0.000 0.228 858 S C 0.243 174.994 174.600 0.252 0.000 0.963 858 S CA -0.789 57.454 58.200 0.071 0.000 0.939 858 S CB -0.373 62.892 63.200 0.108 0.000 0.804 858 S HN 0.145 nan 8.310 nan 0.000 0.480 859 F N 1.925 121.910 119.950 0.059 0.000 2.538 859 F HA 0.326 4.853 4.527 0.000 0.000 0.371 859 F C 1.686 177.530 175.800 0.073 0.000 1.087 859 F CA -0.497 57.555 58.000 0.086 0.000 1.250 859 F CB 0.766 39.833 39.000 0.111 0.000 1.110 859 F HN 0.347 nan 8.300 nan 0.000 0.570 860 G N 1.894 110.845 108.800 0.252 0.000 3.262 860 G HA2 0.204 4.164 3.960 0.000 0.000 0.228 860 G HA3 0.204 4.164 3.960 0.000 0.000 0.228 860 G C 0.063 175.009 174.900 0.076 0.000 1.197 860 G CA 0.268 45.441 45.100 0.122 0.000 0.819 860 G HN 0.601 nan 8.290 nan 0.000 0.531 864 E N 0.415 120.607 120.200 -0.012 0.000 2.051 864 E HA 0.020 4.370 4.350 0.000 0.000 0.189 864 E C 1.955 178.797 176.600 0.404 0.000 0.979 864 E CA 1.607 58.065 56.400 0.095 0.000 0.803 864 E CB -0.019 29.723 29.700 0.071 0.000 0.761 864 E HN 0.476 nan 8.360 nan 0.000 0.451 865 L N 1.012 122.402 121.223 0.278 0.000 2.083 865 L HA -0.150 4.190 4.340 0.000 0.000 0.209 865 L C 2.442 179.397 176.870 0.141 0.000 1.083 865 L CA 1.364 56.334 54.840 0.218 0.000 0.752 865 L CB -0.328 41.789 42.059 0.097 0.000 0.899 865 L HN 0.181 nan 8.230 nan 0.000 0.433 866 S N -2.751 112.971 115.700 0.037 0.000 2.556 866 S HA -0.126 4.344 4.470 0.000 0.000 0.216 866 S C 0.660 175.350 174.600 0.150 0.000 0.970 866 S CA -0.685 57.520 58.200 0.008 0.000 0.912 866 S CB -0.270 62.809 63.200 -0.202 0.000 0.790 866 S HN 0.520 nan 8.310 nan 0.000 0.504 867 W N 2.809 124.104 121.300 -0.010 0.000 6.544 867 W HA -0.273 4.387 4.660 0.000 0.000 0.423 867 W C 0.080 176.610 176.519 0.019 0.000 1.688 867 W CA 1.137 58.493 57.345 0.018 0.000 1.082 867 W CB -1.666 27.817 29.460 0.037 0.000 2.917 867 W HN 0.673 nan 8.180 nan 0.000 1.481 868 K N -0.020 120.302 120.400 -0.130 0.000 3.192 868 K HA -0.194 4.127 4.320 0.000 0.000 0.278 868 K C 0.875 177.558 176.600 0.139 0.000 1.164 868 K CA 1.651 57.924 56.287 -0.023 0.000 0.816 868 K CB -1.513 30.873 32.500 -0.190 0.000 1.256 868 K HN 1.345 nan 8.250 nan 0.000 0.497 869 G N -1.034 107.844 108.800 0.131 0.000 2.143 869 G HA2 -0.357 3.603 3.960 0.000 0.000 0.248 869 G HA3 -0.357 3.603 3.960 0.000 0.000 0.248 869 G C 0.399 175.371 174.900 0.120 0.000 0.991 869 G CA 1.294 46.488 45.100 0.157 0.000 0.689 869 G HN 0.830 nan 8.290 nan 0.000 0.522 870 T N -3.286 111.349 114.554 0.134 0.000 3.044 870 T HA 0.444 4.794 4.350 0.000 0.000 0.250 870 T C 0.791 175.556 174.700 0.108 0.000 1.081 870 T CA 0.858 63.038 62.100 0.133 0.000 1.040 870 T CB 0.595 69.575 68.868 0.187 0.000 0.962 870 T HN 0.438 nan 8.240 nan 0.000 0.506 871 K N 0.953 121.417 120.400 0.106 0.000 2.371 871 K HA 0.743 5.063 4.320 0.000 0.000 0.251 871 K C -1.095 175.528 176.600 0.038 0.000 0.934 871 K CA -0.921 55.408 56.287 0.069 0.000 0.798 871 K CB 2.395 34.944 32.500 0.082 0.000 1.204 871 K HN 0.199 nan 8.250 nan 0.000 0.427 872 A N 3.314 126.148 122.820 0.023 0.000 2.331 872 A HA 0.442 4.762 4.320 0.000 0.000 0.283 872 A C -0.143 177.441 177.584 0.001 0.000 1.142 872 A CA -0.538 51.505 52.037 0.010 0.000 0.812 872 A CB -0.015 18.992 19.000 0.012 0.000 1.074 872 A HN 0.698 nan 8.150 nan 0.000 0.497 873 I N 2.111 122.676 120.570 -0.009 0.000 2.342 873 I HA 0.117 4.287 4.170 0.000 0.000 0.291 873 I C -0.155 175.959 176.117 -0.004 0.000 1.010 873 I CA -0.428 60.865 61.300 -0.011 0.000 1.308 873 I CB 1.219 39.205 38.000 -0.022 0.000 1.400 873 I HN 0.591 nan 8.210 nan 0.000 0.488 874 D N 6.473 126.870 120.400 -0.005 0.000 2.339 874 D HA 0.118 4.759 4.640 0.000 0.000 0.256 874 D C 0.495 176.796 176.300 0.001 0.000 1.214 874 D CA -0.102 53.896 54.000 -0.002 0.000 0.877 874 D CB 1.362 42.158 40.800 -0.007 0.000 1.111 874 D HN 0.333 nan 8.370 nan 0.000 0.478 875 V N 1.403 121.321 119.914 0.006 0.000 3.085 875 V HA 0.607 4.727 4.120 0.000 0.000 0.345 875 V C 0.591 176.692 176.094 0.011 0.000 1.397 875 V CA 0.066 62.373 62.300 0.011 0.000 1.165 875 V CB -0.214 31.619 31.823 0.018 0.000 1.153 875 V HN 0.725 nan 8.190 nan 0.000 0.495 876 G N 0.273 109.077 108.800 0.008 0.000 3.373 876 G HA2 -0.112 3.848 3.960 0.000 0.000 0.685 876 G HA3 -0.112 3.848 3.960 0.000 0.000 0.685 876 G C -0.452 174.453 174.900 0.008 0.000 1.166 876 G CA -0.369 44.736 45.100 0.007 0.000 1.063 876 G HN 0.621 nan 8.290 nan 0.000 0.481 877 Q N -0.186 119.618 119.800 0.005 0.000 3.296 877 Q HA 0.049 4.389 4.340 0.000 0.000 0.384 877 Q C 1.708 177.712 176.000 0.008 0.000 1.173 877 Q CA 2.556 58.362 55.803 0.005 0.000 0.962 877 Q CB 0.034 28.774 28.738 0.004 0.000 1.299 877 Q HN 2.539 nan 8.270 nan 0.000 0.576 878 G N 2.327 111.132 108.800 0.008 0.000 2.205 878 G HA2 -0.306 3.654 3.960 0.000 0.000 0.261 878 G HA3 -0.306 3.654 3.960 0.000 0.000 0.261 878 G C -0.197 174.710 174.900 0.012 0.000 0.980 878 G CA 0.543 45.648 45.100 0.009 0.000 0.632 878 G HN 0.556 nan 8.290 nan 0.000 0.533 879 Q N 0.208 120.015 119.800 0.012 0.000 2.331 879 Q HA 0.625 4.965 4.340 0.000 0.000 0.272 879 Q C -0.234 175.775 176.000 0.015 0.000 1.062 879 Q CA -0.142 55.670 55.803 0.015 0.000 0.806 879 Q CB 2.504 31.253 28.738 0.018 0.000 1.312 879 Q HN 0.551 nan 8.270 nan 0.000 0.431 880 T N -0.795 113.769 114.554 0.017 0.000 2.838 880 T HA 0.802 5.152 4.350 0.000 0.000 0.292 880 T C -0.647 174.065 174.700 0.020 0.000 1.113 880 T CA -0.984 61.125 62.100 0.015 0.000 1.008 880 T CB 2.130 71.007 68.868 0.014 0.000 1.259 880 T HN 0.396 nan 8.240 nan 0.000 0.520 881 R N -0.452 120.056 120.500 0.012 0.000 2.663 881 R HA 0.610 4.950 4.340 0.000 0.000 0.267 881 R C 0.226 176.513 176.300 -0.022 0.000 1.038 881 R CA -0.240 55.867 56.100 0.012 0.000 0.886 881 R CB 1.555 31.863 30.300 0.013 0.000 1.249 881 R HN 1.057 nan 8.270 nan 0.000 0.463 882 T N -2.521 112.015 114.554 -0.030 0.000 3.182 882 T HA 0.400 4.750 4.350 0.000 0.000 0.244 882 T C 0.554 174.992 174.700 -0.437 0.000 0.981 882 T CA 0.317 62.322 62.100 -0.159 0.000 1.182 882 T CB 0.159 69.042 68.868 0.024 0.000 1.043 882 T HN 0.269 nan 8.240 nan 0.000 0.424 883 F N 0.504 120.484 119.950 0.051 0.000 2.661 883 F HA 0.665 5.192 4.527 0.000 0.000 0.347 883 F C -0.360 175.483 175.800 0.072 0.000 1.086 883 F CA -1.634 56.403 58.000 0.062 0.000 1.016 883 F CB 1.180 40.209 39.000 0.049 0.000 1.368 883 F HN -0.022 nan 8.300 nan 0.000 0.505 884 L N 2.471 123.878 121.223 0.307 0.000 2.453 884 L HA 0.202 4.542 4.340 0.000 0.000 0.272 884 L C -0.484 176.482 176.870 0.160 0.000 1.182 884 L CA 0.013 54.984 54.840 0.218 0.000 0.858 884 L CB 0.153 42.373 42.059 0.267 0.000 1.120 884 L HN 0.291 nan 8.230 nan 0.000 0.474 885 L N 1.903 123.197 121.223 0.118 0.000 2.352 885 L HA 0.380 4.721 4.340 0.000 0.000 0.269 885 L C -0.240 176.667 176.870 0.062 0.000 1.034 885 L CA -1.124 53.763 54.840 0.079 0.000 0.806 885 L CB 1.354 43.452 42.059 0.065 0.000 1.244 885 L HN 0.494 nan 8.230 nan 0.000 0.447 886 D N 1.131 121.552 120.400 0.035 0.000 2.455 886 D HA 0.258 4.899 4.640 0.000 0.000 0.241 886 D C 1.017 177.332 176.300 0.026 0.000 1.138 886 D CA 1.389 55.401 54.000 0.018 0.000 0.877 886 D CB 1.201 42.002 40.800 0.002 0.000 1.187 886 D HN 0.816 nan 8.370 nan 0.000 0.451 887 G N 2.166 110.979 108.800 0.022 0.000 2.217 887 G HA2 -0.246 3.714 3.960 0.000 0.000 0.246 887 G HA3 -0.246 3.714 3.960 0.000 0.000 0.246 887 G C 0.092 175.021 174.900 0.048 0.000 0.990 887 G CA -0.139 44.978 45.100 0.028 0.000 0.627 887 G HN 0.525 nan 8.290 nan 0.000 0.522 888 D N 1.113 121.553 120.400 0.067 0.000 2.424 888 D HA 0.462 5.102 4.640 0.000 0.000 0.244 888 D C 0.383 176.756 176.300 0.122 0.000 1.134 888 D CA 0.386 54.444 54.000 0.095 0.000 0.881 888 D CB 1.146 42.019 40.800 0.122 0.000 1.191 888 D HN 0.540 nan 8.370 nan 0.000 0.445 889 E N 1.301 121.577 120.200 0.125 0.000 2.176 889 E HA 0.428 4.778 4.350 0.000 0.000 0.267 889 E C -1.455 175.249 176.600 0.174 0.000 0.893 889 E CA -0.777 55.716 56.400 0.154 0.000 0.761 889 E CB 1.220 30.986 29.700 0.110 0.000 1.133 889 E HN 0.065 nan 8.360 nan 0.000 0.409 890 V N 6.372 126.438 119.914 0.252 0.000 2.417 890 V HA 0.445 4.565 4.120 0.000 0.000 0.291 890 V C -0.126 176.043 176.094 0.126 0.000 1.024 890 V CA -0.569 61.832 62.300 0.168 0.000 0.861 890 V CB 1.356 33.254 31.823 0.125 0.000 0.985 890 V HN 0.646 nan 8.190 nan 0.000 0.436 891 I N 5.870 126.482 120.570 0.069 0.000 2.447 891 I HA 0.501 4.672 4.170 0.000 0.000 0.287 891 I C -0.678 175.452 176.117 0.023 0.000 1.023 891 I CA -0.376 60.959 61.300 0.059 0.000 1.083 891 I CB 2.028 40.069 38.000 0.068 0.000 1.245 891 I HN 0.418 nan 8.210 nan 0.000 0.434 892 I N 5.634 126.208 120.570 0.006 0.000 2.359 892 I HA 0.443 4.613 4.170 0.000 0.000 0.294 892 I C 0.150 176.276 176.117 0.016 0.000 0.987 892 I CA -0.213 61.078 61.300 -0.015 0.000 1.225 892 I CB 1.990 39.953 38.000 -0.062 0.000 1.366 892 I HN 0.596 nan 8.210 nan 0.000 0.466 893 T N 1.631 116.196 114.554 0.018 0.000 2.901 893 T HA 0.893 5.244 4.350 0.000 0.000 0.293 893 T C -0.390 174.330 174.700 0.033 0.000 1.084 893 T CA -0.969 61.162 62.100 0.051 0.000 1.008 893 T CB 2.254 71.160 68.868 0.065 0.000 1.170 893 T HN 0.844 nan 8.240 nan 0.000 0.509 894 G N 0.675 109.526 108.800 0.086 0.000 2.720 894 G HA2 0.674 4.635 3.960 0.000 0.000 0.295 894 G HA3 0.674 4.635 3.960 0.000 0.000 0.295 894 G C -1.613 173.441 174.900 0.256 0.000 1.437 894 G CA -0.880 44.248 45.100 0.046 0.000 0.886 894 G HN 1.384 nan 8.290 nan 0.000 0.509 895 H N -2.004 117.089 119.070 0.038 0.000 3.060 895 H HA 0.497 5.053 4.556 0.000 0.000 0.330 895 H C -1.673 173.569 175.328 -0.143 0.000 1.305 895 H CA -0.717 55.324 56.048 -0.010 0.000 1.209 895 H CB 1.004 30.712 29.762 -0.090 0.000 1.913 895 H HN 0.664 nan 8.280 nan 0.000 0.534 896 C N 1.861 120.967 119.300 -0.323 0.000 2.355 896 C HA 0.374 4.834 4.460 0.000 0.000 0.332 896 C C 0.240 174.904 174.990 -0.544 0.000 1.255 896 C CA -0.373 58.204 59.018 -0.736 0.000 1.792 896 C CB 0.927 27.696 27.740 -1.619 0.000 2.300 896 C HN 0.723 nan 8.230 nan 0.000 0.515 897 Q N 1.479 121.079 119.800 -0.335 0.000 2.347 897 Q HA 0.608 4.948 4.340 0.000 0.000 0.262 897 Q C 0.046 176.032 176.000 -0.023 0.000 0.980 897 Q CA 0.276 56.012 55.803 -0.111 0.000 0.867 897 Q CB 1.140 29.880 28.738 0.002 0.000 1.242 897 Q HN 0.959 nan 8.270 nan 0.000 0.453 898 G N 1.917 110.540 108.800 -0.296 0.000 2.820 898 G HA2 0.320 4.280 3.960 0.000 0.000 0.291 898 G HA3 0.320 4.280 3.960 0.000 0.000 0.291 898 G C -1.172 173.525 174.900 -0.338 0.000 1.323 898 G CA -0.758 44.081 45.100 -0.436 0.000 1.055 898 G HN 0.664 nan 8.290 nan 0.000 0.520 899 D N -1.133 119.189 120.400 -0.130 0.000 2.352 899 D HA 0.431 5.072 4.640 0.000 0.000 0.245 899 D C 1.216 177.581 176.300 0.109 0.000 1.224 899 D CA 1.026 55.034 54.000 0.012 0.000 0.879 899 D CB 0.106 40.944 40.800 0.064 0.000 1.057 899 D HN 1.028 nan 8.370 nan 0.000 0.491 900 G N 3.125 111.955 108.800 0.051 0.000 2.159 900 G HA2 -0.250 3.710 3.960 0.000 0.000 0.256 900 G HA3 -0.250 3.710 3.960 0.000 0.000 0.256 900 G C -0.127 174.880 174.900 0.178 0.000 0.977 900 G CA 0.799 45.959 45.100 0.100 0.000 0.652 900 G HN 0.887 nan 8.290 nan 0.000 0.531 901 Y N -1.862 118.449 120.300 0.019 0.000 2.677 901 Y HA 0.791 5.341 4.550 0.000 0.000 0.334 901 Y C -0.707 175.208 175.900 0.025 0.000 1.196 901 Y CA -1.198 56.905 58.100 0.005 0.000 1.059 901 Y CB 0.746 39.215 38.460 0.015 0.000 1.315 901 Y HN 0.584 nan 8.280 nan 0.000 0.455 902 R N 1.040 121.543 120.500 0.004 0.000 2.740 902 R HA 0.831 5.171 4.340 0.000 0.000 0.273 902 R C -2.321 173.978 176.300 -0.002 0.000 0.998 902 R CA -1.160 54.877 56.100 -0.106 0.000 0.900 902 R CB 2.271 32.495 30.300 -0.127 0.000 1.223 902 R HN 0.570 nan 8.270 nan 0.000 0.466 903 V N 2.345 122.203 119.914 -0.093 0.000 2.294 903 V HA 0.460 4.580 4.120 0.000 0.000 0.272 903 V C 0.374 176.339 176.094 -0.215 0.000 1.027 903 V CA -0.130 62.091 62.300 -0.130 0.000 0.823 903 V CB 0.916 32.681 31.823 -0.097 0.000 1.030 903 V HN 0.910 nan 8.190 nan 0.000 0.457 904 G N 2.137 110.758 108.800 -0.298 0.000 2.521 904 G HA2 0.575 4.535 3.960 0.000 0.000 0.323 904 G HA3 0.575 4.535 3.960 0.000 0.000 0.323 904 G C -0.308 174.387 174.900 -0.341 0.000 1.211 904 G CA -0.288 44.677 45.100 -0.225 0.000 0.979 904 G HN 0.481 nan 8.290 nan 0.000 0.490 905 F N 0.237 120.148 119.950 -0.066 0.000 2.682 905 F HA 0.392 4.919 4.527 0.000 0.000 0.308 905 F C 1.614 177.549 175.800 0.225 0.000 1.093 905 F CA 0.440 58.499 58.000 0.098 0.000 1.244 905 F CB 0.437 39.480 39.000 0.071 0.000 1.052 905 F HN 0.954 nan 8.300 nan 0.000 0.573 906 G N 0.816 109.774 108.800 0.263 0.000 2.642 906 G HA2 -0.211 3.749 3.960 0.000 0.000 0.231 906 G HA3 -0.211 3.749 3.960 0.000 0.000 0.231 906 G C -0.462 174.599 174.900 0.268 0.000 1.338 906 G CA -0.797 44.518 45.100 0.358 0.000 0.883 906 G HN 0.202 nan 8.290 nan 0.000 0.570 907 Q N -1.506 118.443 119.800 0.248 0.000 2.205 907 Q HA 0.548 4.888 4.340 0.000 0.000 0.249 907 Q C -0.319 175.774 176.000 0.155 0.000 0.948 907 Q CA -0.237 55.667 55.803 0.168 0.000 0.895 907 Q CB 2.209 31.031 28.738 0.139 0.000 1.249 907 Q HN 0.968 nan 8.270 nan 0.000 0.458 908 C N 1.772 121.137 119.300 0.107 0.000 3.002 908 C HA 0.786 5.247 4.460 0.000 0.000 0.248 908 C C -0.552 174.490 174.990 0.088 0.000 1.153 908 C CA -0.207 58.861 59.018 0.083 0.000 1.502 908 C CB -1.035 26.723 27.740 0.029 0.000 1.805 908 C HN 0.768 nan 8.230 nan 0.000 0.450 909 A N 3.030 125.926 122.820 0.128 0.000 2.330 909 A HA 1.029 5.349 4.320 0.000 0.000 0.329 909 A C 0.028 177.762 177.584 0.250 0.000 1.135 909 A CA 0.029 52.166 52.037 0.166 0.000 0.817 909 A CB 1.426 20.505 19.000 0.132 0.000 1.269 909 A HN 1.701 nan 8.150 nan 0.000 0.469 910 G N 0.154 109.151 108.800 0.328 0.000 2.691 910 G HA2 0.502 4.462 3.960 0.000 0.000 0.298 910 G HA3 0.502 4.462 3.960 0.000 0.000 0.298 910 G C -1.514 173.526 174.900 0.234 0.000 1.471 910 G CA -0.618 44.678 45.100 0.326 0.000 0.912 910 G HN 0.753 nan 8.290 nan 0.000 0.553 911 K N 1.317 121.749 120.400 0.053 0.000 2.270 911 K HA 0.656 4.976 4.320 0.000 0.000 0.255 911 K C -0.349 176.199 176.600 -0.087 0.000 0.936 911 K CA -0.675 55.628 56.287 0.027 0.000 0.809 911 K CB 2.160 34.680 32.500 0.033 0.000 1.131 911 K HN 0.284 nan 8.250 nan 0.000 0.427 912 V N 5.753 125.629 119.914 -0.063 0.000 2.508 912 V HA 0.171 4.291 4.120 0.000 0.000 0.281 912 V C 0.269 176.327 176.094 -0.060 0.000 1.041 912 V CA -0.362 61.877 62.300 -0.101 0.000 1.016 912 V CB 0.553 32.360 31.823 -0.026 0.000 0.984 912 V HN 0.667 nan 8.190 nan 0.000 0.478 913 L N 6.951 128.128 121.223 -0.078 0.000 2.360 913 L HA 0.486 4.826 4.340 0.000 0.000 0.271 913 L C -2.275 174.566 176.870 -0.049 0.000 1.057 913 L CA -1.966 52.843 54.840 -0.051 0.000 0.803 913 L CB 1.858 43.886 42.059 -0.051 0.000 1.207 913 L HN 0.407 nan 8.230 nan 0.000 0.445 914 P HA 0.049 nan 4.420 nan 0.000 0.269 914 P C -0.697 176.573 177.300 -0.050 0.000 1.215 914 P CA -0.200 62.877 63.100 -0.038 0.000 0.780 914 P CB 0.601 32.285 31.700 -0.026 0.000 0.898 915 A N 2.536 125.317 122.820 -0.064 0.000 2.386 915 A HA 0.098 4.418 4.320 0.000 0.000 0.246 915 A C 1.348 178.901 177.584 -0.052 0.000 1.089 915 A CA -0.097 51.894 52.037 -0.077 0.000 0.790 915 A CB -0.571 18.365 19.000 -0.107 0.000 1.042 915 A HN 0.635 nan 8.150 nan 0.000 0.497 916 L N 1.462 122.660 121.223 -0.043 0.000 2.465 916 L HA -0.151 4.189 4.340 0.000 0.000 0.224 916 L C 2.692 179.554 176.870 -0.013 0.000 1.145 916 L CA 1.086 55.915 54.840 -0.018 0.000 0.834 916 L CB -0.720 41.339 42.059 0.001 0.000 0.944 916 L HN 1.033 nan 8.230 nan 0.000 0.451 917 S N -0.277 115.403 115.700 -0.034 0.000 2.461 917 S HA -0.219 4.252 4.470 0.000 0.000 0.266 917 S C 0.002 174.598 174.600 -0.006 0.000 1.138 917 S CA 1.412 59.593 58.200 -0.032 0.000 1.146 917 S CB -2.455 60.703 63.200 -0.070 0.000 1.042 917 S HN 0.523 nan 8.310 nan 0.000 0.448 918 P HA 0.000 nan 4.420 nan 0.000 0.216 918 P CA 0.000 nan 63.100 nan 0.000 0.800 918 P CB 0.000 nan 31.700 nan 0.000 0.726