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 1cwv_1_A DATA FIRST_RESID 503 DATA SEQUENCE LTLTAAVIGD GAPANGKTAI TVEFTVADFE GKPLAGQEVV ITTNNGALPN DATA SEQUENCE KITEKTDANG VARIALTNTT DGVTVVTAEV EGQRQSVDTH FVKGTIAADK DATA SEQUENCE STLAAVPTSI IADGLMASTI TLELKDTYGD PQAGANVAFD TTLGNMGVIT DATA SEQUENCE DHNDGTYSAP LTSTTLGVAT VTVKVDGAAF SVPSVTVNFT ADPIPDAGRS DATA SEQUENCE SFTVSTPDIL ADGTMSSTLS FVPVDKNGHF ISGMQGLSFT QNGVPVSISP DATA SEQUENCE ITEQPDSYTA TVVGNSVGDV TITPQVDTLI LSTLQKKISL FPVPTLTGIL DATA SEQUENCE VNGQNFATDK GFPKTIFKNA TFQLQMDNDV ANNTQYEWSS SFTPNVSVND DATA SEQUENCE QGQVTITYQT YSEVAVTAKS KKFPSYSVSY RFYPNRWIYD GGRSLVSSLE DATA SEQUENCE ASRQcQGSDM SAVLESSRAT NGTRAPDGTL WGEWGSLTAY SSDWQSGEYW DATA SEQUENCE VKKTSTDFET MNMDTGALQP GPAYLAFPLc ALSI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 503 L HA 0.000 nan 4.340 nan 0.000 0.249 503 L C 0.000 176.911 176.870 0.068 0.000 1.165 503 L CA 0.000 54.898 54.840 0.096 0.000 0.813 503 L CB 0.000 42.105 42.059 0.077 0.000 0.961 504 T N -0.573 114.016 114.554 0.057 0.000 2.940 504 T HA 0.843 5.193 4.350 -0.001 0.000 0.288 504 T C -0.993 173.738 174.700 0.052 0.000 1.033 504 T CA -0.598 61.532 62.100 0.049 0.000 1.033 504 T CB 1.705 70.597 68.868 0.041 0.000 1.079 504 T HN 1.179 nan 8.240 nan 0.000 0.496 505 L N 2.185 123.446 121.223 0.063 0.000 2.471 505 L HA 0.569 4.908 4.340 -0.001 0.000 0.263 505 L C -0.704 176.235 176.870 0.115 0.000 0.985 505 L CA -0.062 54.835 54.840 0.094 0.000 0.868 505 L CB 1.509 43.620 42.059 0.087 0.000 1.203 505 L HN 0.978 nan 8.230 nan 0.000 0.429 506 T N 3.328 117.945 114.554 0.104 0.000 2.855 506 T HA 0.899 5.249 4.350 -0.001 0.000 0.281 506 T C -0.186 174.532 174.700 0.031 0.000 1.007 506 T CA -0.306 61.832 62.100 0.063 0.000 1.009 506 T CB 1.700 70.583 68.868 0.025 0.000 0.983 506 T HN 0.740 nan 8.240 nan 0.000 0.455 507 A N 1.696 124.482 122.820 -0.058 0.000 2.355 507 A HA 0.923 5.243 4.320 -0.001 0.000 0.324 507 A C -0.526 176.917 177.584 -0.235 0.000 1.117 507 A CA -0.963 50.899 52.037 -0.291 0.000 0.785 507 A CB 1.129 19.841 19.000 -0.481 0.000 1.254 507 A HN 1.124 nan 8.150 nan 0.000 0.453 508 A N 1.198 123.842 122.820 -0.293 0.000 2.359 508 A HA 0.632 4.951 4.320 -0.001 0.000 0.303 508 A C -1.029 176.430 177.584 -0.207 0.000 1.066 508 A CA -0.394 51.531 52.037 -0.186 0.000 0.730 508 A CB 1.205 20.129 19.000 -0.126 0.000 1.211 508 A HN 1.070 nan 8.150 nan 0.000 0.439 509 V N 3.774 123.597 119.914 -0.152 0.000 2.370 509 V HA 0.415 4.535 4.120 -0.001 0.000 0.279 509 V C -0.351 175.687 176.094 -0.093 0.000 1.029 509 V CA -0.041 62.179 62.300 -0.133 0.000 0.870 509 V CB 1.011 32.767 31.823 -0.112 0.000 0.984 509 V HN 0.711 nan 8.190 nan 0.000 0.451 510 I N 3.816 124.335 120.570 -0.084 0.000 2.389 510 I HA 0.648 4.818 4.170 -0.001 0.000 0.288 510 I C 0.902 176.986 176.117 -0.055 0.000 0.999 510 I CA -0.126 61.139 61.300 -0.059 0.000 1.129 510 I CB 1.742 39.715 38.000 -0.045 0.000 1.288 510 I HN 0.816 nan 8.210 nan 0.000 0.444 511 G N 3.499 112.269 108.800 -0.050 0.000 2.149 511 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.235 511 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.235 511 G C -0.102 174.745 174.900 -0.088 0.000 1.018 511 G CA -0.198 44.873 45.100 -0.050 0.000 0.728 511 G HN 0.670 nan 8.290 nan 0.000 0.508 512 D N -0.405 119.936 120.400 -0.097 0.000 2.378 512 D HA 0.472 5.112 4.640 -0.001 0.000 0.238 512 D C 1.500 177.727 176.300 -0.122 0.000 1.180 512 D CA 1.813 55.734 54.000 -0.132 0.000 0.895 512 D CB 0.258 41.019 40.800 -0.065 0.000 1.192 512 D HN 1.460 nan 8.370 nan 0.000 0.438 513 G N 0.959 109.662 108.800 -0.161 0.000 2.149 513 G HA2 -0.026 3.934 3.960 -0.001 0.000 0.235 513 G HA3 -0.026 3.934 3.960 -0.001 0.000 0.235 513 G C 0.319 175.153 174.900 -0.110 0.000 1.018 513 G CA 0.257 45.293 45.100 -0.106 0.000 0.728 513 G HN 0.756 nan 8.290 nan 0.000 0.508 514 A N 0.116 122.836 122.820 -0.166 0.000 2.386 514 A HA 0.746 5.066 4.320 -0.001 0.000 0.248 514 A C -1.339 176.284 177.584 0.065 0.000 1.082 514 A CA -0.854 51.147 52.037 -0.060 0.000 0.789 514 A CB 0.376 19.388 19.000 0.020 0.000 1.025 514 A HN 0.211 nan 8.150 nan 0.000 0.490 515 P HA 0.215 nan 4.420 nan 0.000 0.269 515 P C -0.296 177.079 177.300 0.125 0.000 1.215 515 P CA 0.233 63.316 63.100 -0.028 0.000 0.780 515 P CB 0.618 32.179 31.700 -0.233 0.000 0.898 516 A N 2.414 125.289 122.820 0.092 0.000 3.135 516 A HA 0.075 4.395 4.320 -0.001 0.000 0.253 516 A C 0.784 178.340 177.584 -0.047 0.000 1.638 516 A CA -0.146 51.894 52.037 0.005 0.000 1.295 516 A CB -1.560 17.452 19.000 0.019 0.000 1.106 516 A HN 0.591 nan 8.150 nan 0.000 0.648 517 N N -0.165 118.515 118.700 -0.033 0.000 2.236 517 N HA 0.179 4.919 4.740 -0.001 0.000 0.196 517 N C 1.003 176.494 175.510 -0.033 0.000 1.114 517 N CA 0.534 53.577 53.050 -0.011 0.000 0.859 517 N CB -0.120 38.390 38.487 0.038 0.000 0.982 517 N HN 0.706 nan 8.380 nan 0.000 0.493 518 G N 0.253 108.995 108.800 -0.096 0.000 2.168 518 G HA2 -0.368 3.592 3.960 -0.001 0.000 0.257 518 G HA3 -0.368 3.592 3.960 -0.001 0.000 0.257 518 G C 0.733 175.613 174.900 -0.033 0.000 0.997 518 G CA 1.141 46.182 45.100 -0.099 0.000 0.708 518 G HN 0.533 nan 8.290 nan 0.000 0.520 519 K N -1.377 119.028 120.400 0.008 0.000 2.494 519 K HA 0.118 4.437 4.320 -0.001 0.000 0.201 519 K C 0.791 177.437 176.600 0.077 0.000 1.338 519 K CA 0.590 56.905 56.287 0.047 0.000 0.935 519 K CB 0.344 32.888 32.500 0.075 0.000 1.514 519 K HN 0.220 nan 8.250 nan 0.000 0.490 520 T N 2.244 116.855 114.554 0.095 0.000 2.870 520 T HA 0.379 4.728 4.350 -0.001 0.000 0.300 520 T C -0.232 174.563 174.700 0.158 0.000 0.989 520 T CA -0.336 61.833 62.100 0.115 0.000 1.139 520 T CB 1.244 70.152 68.868 0.067 0.000 0.920 520 T HN 0.223 nan 8.240 nan 0.000 0.537 521 A N 3.551 126.453 122.820 0.136 0.000 2.325 521 A HA 0.785 5.105 4.320 -0.001 0.000 0.333 521 A C -0.254 177.395 177.584 0.107 0.000 1.155 521 A CA -0.847 51.287 52.037 0.160 0.000 0.814 521 A CB 0.618 19.685 19.000 0.112 0.000 1.206 521 A HN 0.852 nan 8.150 nan 0.000 0.482 522 I N 0.884 121.515 120.570 0.102 0.000 2.437 522 I HA 0.382 4.552 4.170 -0.001 0.000 0.298 522 I C 0.151 176.274 176.117 0.010 0.000 0.984 522 I CA -0.214 61.067 61.300 -0.031 0.000 1.214 522 I CB 2.208 40.082 38.000 -0.210 0.000 1.365 522 I HN 0.562 nan 8.210 nan 0.000 0.469 523 T N 4.844 119.387 114.554 -0.018 0.000 2.888 523 T HA 0.602 4.952 4.350 -0.001 0.000 0.284 523 T C -0.647 174.025 174.700 -0.046 0.000 1.017 523 T CA -0.434 61.662 62.100 -0.006 0.000 1.022 523 T CB 1.915 70.781 68.868 -0.002 0.000 1.013 523 T HN 0.216 nan 8.240 nan 0.000 0.465 524 V N 2.992 122.884 119.914 -0.037 0.000 2.577 524 V HA 0.435 4.555 4.120 -0.001 0.000 0.303 524 V C -0.502 175.499 176.094 -0.155 0.000 1.042 524 V CA -0.857 61.348 62.300 -0.158 0.000 0.872 524 V CB 2.001 33.706 31.823 -0.195 0.000 0.998 524 V HN 0.852 nan 8.190 nan 0.000 0.423 525 E N 3.791 123.837 120.200 -0.256 0.000 2.129 525 E HA 0.543 4.893 4.350 -0.001 0.000 0.268 525 E C -1.578 174.872 176.600 -0.249 0.000 0.900 525 E CA -0.370 55.949 56.400 -0.134 0.000 0.755 525 E CB 1.670 31.326 29.700 -0.072 0.000 1.117 525 E HN 0.532 nan 8.360 nan 0.000 0.410 526 F N 1.556 121.507 119.950 0.001 0.000 2.415 526 F HA 0.260 4.787 4.527 -0.001 0.000 0.348 526 F C 0.809 176.609 175.800 0.000 0.000 1.119 526 F CA -0.676 57.324 58.000 0.001 0.000 1.069 526 F CB 1.793 40.794 39.000 0.002 0.000 1.124 526 F HN 0.162 nan 8.300 nan 0.000 0.472 527 T N 2.079 116.724 114.554 0.152 0.000 2.797 527 T HA 0.682 5.032 4.350 -0.001 0.000 0.279 527 T C -0.973 173.779 174.700 0.086 0.000 0.991 527 T CA -0.668 61.486 62.100 0.091 0.000 0.979 527 T CB 1.035 69.927 68.868 0.040 0.000 0.943 527 T HN 0.301 nan 8.240 nan 0.000 0.444 528 V N 3.963 123.917 119.914 0.066 0.000 2.370 528 V HA 0.784 4.904 4.120 -0.001 0.000 0.279 528 V C 0.525 176.636 176.094 0.028 0.000 1.029 528 V CA -0.509 61.820 62.300 0.049 0.000 0.870 528 V CB 0.556 32.403 31.823 0.040 0.000 0.984 528 V HN 1.254 nan 8.190 nan 0.000 0.451 529 A N 3.923 126.756 122.820 0.022 0.000 2.430 529 A HA 0.828 5.148 4.320 -0.001 0.000 0.300 529 A C -0.644 176.939 177.584 -0.001 0.000 1.124 529 A CA -0.751 51.285 52.037 -0.002 0.000 0.766 529 A CB 1.412 20.402 19.000 -0.017 0.000 1.328 529 A HN 0.818 nan 8.150 nan 0.000 0.424 530 D N -0.340 120.036 120.400 -0.040 0.000 2.377 530 D HA 0.182 4.822 4.640 -0.001 0.000 0.245 530 D C 0.975 177.219 176.300 -0.093 0.000 1.196 530 D CA -0.256 53.723 54.000 -0.035 0.000 0.962 530 D CB 0.036 40.776 40.800 -0.100 0.000 1.127 530 D HN 0.617 nan 8.370 nan 0.000 0.471 531 F N -1.081 118.874 119.950 0.008 0.000 2.225 531 F HA -0.151 4.376 4.527 -0.001 0.000 0.302 531 F C 1.811 177.616 175.800 0.007 0.000 1.068 531 F CA 1.462 59.466 58.000 0.007 0.000 1.327 531 F CB -0.519 38.485 39.000 0.006 0.000 1.043 531 F HN 0.443 nan 8.300 nan 0.000 0.506 532 E N 0.045 119.633 120.200 -1.019 0.000 2.250 532 E HA 0.190 4.540 4.350 -0.001 0.000 0.192 532 E C 1.611 178.031 176.600 -0.300 0.000 0.986 532 E CA 0.683 56.668 56.400 -0.692 0.000 0.849 532 E CB -0.076 29.098 29.700 -0.877 0.000 0.797 532 E HN 0.581 nan 8.360 nan 0.000 0.482 533 G N 1.076 109.732 108.800 -0.241 0.000 2.164 533 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.154 533 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.154 533 G C -0.290 174.547 174.900 -0.106 0.000 1.014 533 G CA -0.313 44.711 45.100 -0.126 0.000 0.683 533 G HN 0.041 nan 8.290 nan 0.000 0.500 534 K N 1.370 121.691 120.400 -0.132 0.000 2.110 534 K HA 0.519 4.839 4.320 -0.001 0.000 0.263 534 K C -2.561 174.004 176.600 -0.057 0.000 0.975 534 K CA -1.875 54.358 56.287 -0.089 0.000 0.895 534 K CB 2.320 34.760 32.500 -0.100 0.000 1.060 534 K HN 0.069 nan 8.250 nan 0.000 0.448 535 P HA 0.149 nan 4.420 nan 0.000 0.275 535 P C -0.866 176.429 177.300 -0.008 0.000 1.227 535 P CA -0.163 62.929 63.100 -0.014 0.000 0.781 535 P CB 0.633 32.329 31.700 -0.007 0.000 0.906 536 L N 2.194 123.419 121.223 0.003 0.000 2.313 536 L HA 0.643 4.982 4.340 -0.001 0.000 0.283 536 L C 0.649 177.526 176.870 0.012 0.000 1.013 536 L CA -0.724 54.121 54.840 0.008 0.000 0.816 536 L CB 1.656 43.724 42.059 0.015 0.000 1.236 536 L HN 0.389 nan 8.230 nan 0.000 0.419 537 A N 1.710 124.536 122.820 0.010 0.000 2.256 537 A HA 0.715 5.035 4.320 -0.001 0.000 0.318 537 A C 1.022 178.613 177.584 0.011 0.000 1.103 537 A CA 0.117 52.161 52.037 0.011 0.000 0.860 537 A CB 0.793 19.798 19.000 0.009 0.000 1.182 537 A HN 1.053 nan 8.150 nan 0.000 0.501 538 G N -0.886 107.920 108.800 0.011 0.000 2.203 538 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.263 538 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.263 538 G C 0.209 175.113 174.900 0.008 0.000 1.012 538 G CA 1.018 46.124 45.100 0.009 0.000 0.749 538 G HN 1.010 nan 8.290 nan 0.000 0.512 539 Q N -0.063 119.742 119.800 0.008 0.000 2.267 539 Q HA 0.563 4.903 4.340 -0.001 0.000 0.255 539 Q C 0.217 176.216 176.000 -0.001 0.000 0.923 539 Q CA -0.490 55.317 55.803 0.006 0.000 0.925 539 Q CB 0.692 29.436 28.738 0.009 0.000 1.195 539 Q HN 0.404 nan 8.270 nan 0.000 0.417 540 E N 2.043 122.239 120.200 -0.007 0.000 2.290 540 E HA 0.330 4.680 4.350 -0.001 0.000 0.277 540 E C -1.465 175.117 176.600 -0.030 0.000 1.035 540 E CA -0.217 56.174 56.400 -0.015 0.000 0.873 540 E CB 0.595 30.287 29.700 -0.014 0.000 1.029 540 E HN 0.385 nan 8.360 nan 0.000 0.419 541 V N 5.045 124.934 119.914 -0.042 0.000 2.588 541 V HA 0.359 4.478 4.120 -0.001 0.000 0.304 541 V C -0.595 175.442 176.094 -0.095 0.000 1.042 541 V CA -1.022 61.229 62.300 -0.081 0.000 0.877 541 V CB 1.908 33.670 31.823 -0.101 0.000 0.996 541 V HN 0.470 nan 8.190 nan 0.000 0.425 542 V N 5.975 125.819 119.914 -0.116 0.000 2.398 542 V HA 0.550 4.670 4.120 -0.001 0.000 0.286 542 V C -0.258 175.738 176.094 -0.163 0.000 1.026 542 V CA -0.315 61.923 62.300 -0.104 0.000 0.868 542 V CB 1.591 33.369 31.823 -0.075 0.000 0.982 542 V HN 0.698 nan 8.190 nan 0.000 0.443 543 I N 4.551 125.038 120.570 -0.138 0.000 2.466 543 I HA 0.556 4.726 4.170 -0.001 0.000 0.289 543 I C 0.057 176.136 176.117 -0.064 0.000 1.026 543 I CA -0.252 60.950 61.300 -0.162 0.000 1.078 543 I CB 2.436 40.346 38.000 -0.150 0.000 1.249 543 I HN 0.733 nan 8.210 nan 0.000 0.429 544 T N 1.020 115.547 114.554 -0.046 0.000 2.908 544 T HA 0.783 5.133 4.350 -0.001 0.000 0.290 544 T C -0.241 174.473 174.700 0.025 0.000 1.034 544 T CA -0.677 61.418 62.100 -0.008 0.000 1.010 544 T CB 2.005 70.863 68.868 -0.015 0.000 1.068 544 T HN 0.626 nan 8.240 nan 0.000 0.481 545 T N -0.119 114.453 114.554 0.031 0.000 2.926 545 T HA 0.779 5.129 4.350 -0.001 0.000 0.289 545 T C -0.485 174.233 174.700 0.031 0.000 1.054 545 T CA -0.870 61.258 62.100 0.047 0.000 1.015 545 T CB 1.806 70.711 68.868 0.062 0.000 1.167 545 T HN 0.970 nan 8.240 nan 0.000 0.526 546 N N -0.044 118.677 118.700 0.035 0.000 3.343 546 N HA 0.356 5.096 4.740 -0.001 0.000 0.330 546 N C -0.212 175.310 175.510 0.021 0.000 1.560 546 N CA -0.746 52.316 53.050 0.021 0.000 0.752 546 N CB -0.312 38.186 38.487 0.018 0.000 1.863 546 N HN 0.801 nan 8.380 nan 0.000 0.636 547 N N -1.834 116.874 118.700 0.012 0.000 2.714 547 N HA -0.145 4.595 4.740 -0.001 0.000 0.250 547 N C 0.655 176.155 175.510 -0.016 0.000 1.117 547 N CA 2.356 55.410 53.050 0.007 0.000 0.719 547 N CB -1.475 37.029 38.487 0.027 0.000 1.081 547 N HN 1.355 nan 8.380 nan 0.000 0.557 548 G N -2.690 106.098 108.800 -0.020 0.000 2.162 548 G HA2 -0.106 3.854 3.960 -0.001 0.000 0.260 548 G HA3 -0.106 3.854 3.960 -0.001 0.000 0.260 548 G C 0.388 175.250 174.900 -0.063 0.000 0.976 548 G CA 0.822 45.898 45.100 -0.039 0.000 0.655 548 G HN 1.339 nan 8.290 nan 0.000 0.533 549 A N -0.363 122.424 122.820 -0.054 0.000 2.425 549 A HA 0.649 4.969 4.320 -0.001 0.000 0.242 549 A C 0.069 177.628 177.584 -0.042 0.000 1.077 549 A CA 0.360 52.352 52.037 -0.074 0.000 0.781 549 A CB 0.530 19.535 19.000 0.009 0.000 1.020 549 A HN 0.891 nan 8.150 nan 0.000 0.494 550 L N 3.117 124.310 121.223 -0.050 0.000 2.362 550 L HA 0.548 4.888 4.340 -0.001 0.000 0.275 550 L C -2.020 174.854 176.870 0.008 0.000 0.998 550 L CA -2.015 52.812 54.840 -0.021 0.000 0.820 550 L CB 1.622 43.661 42.059 -0.033 0.000 1.270 550 L HN 0.519 nan 8.230 nan 0.000 0.415 551 P HA 0.211 nan 4.420 nan 0.000 0.276 551 P C -0.126 177.183 177.300 0.015 0.000 1.261 551 P CA -0.245 62.862 63.100 0.013 0.000 0.800 551 P CB 1.469 33.179 31.700 0.018 0.000 1.066 552 N N -0.007 118.697 118.700 0.007 0.000 2.278 552 N HA -0.035 4.704 4.740 -0.001 0.000 0.181 552 N C 0.094 175.608 175.510 0.006 0.000 1.023 552 N CA 0.993 54.046 53.050 0.006 0.000 0.862 552 N CB 0.201 38.687 38.487 -0.001 0.000 1.003 552 N HN 0.300 nan 8.380 nan 0.000 0.431 553 K N 0.176 120.577 120.400 0.002 0.000 2.513 553 K HA 0.387 4.707 4.320 -0.001 0.000 0.251 553 K C -1.658 174.939 176.600 -0.005 0.000 0.939 553 K CA -0.803 55.481 56.287 -0.005 0.000 0.793 553 K CB 1.250 33.744 32.500 -0.010 0.000 1.241 553 K HN 0.203 nan 8.250 nan 0.000 0.431 554 I N 0.598 121.162 120.570 -0.010 0.000 2.769 554 I HA 0.640 4.809 4.170 -0.001 0.000 0.298 554 I C -1.319 174.785 176.117 -0.022 0.000 1.128 554 I CA -0.469 60.827 61.300 -0.007 0.000 1.031 554 I CB 2.435 40.439 38.000 0.007 0.000 1.235 554 I HN 0.725 nan 8.210 nan 0.000 0.423 555 T N 2.315 116.858 114.554 -0.017 0.000 2.861 555 T HA 0.773 5.123 4.350 -0.001 0.000 0.287 555 T C -0.800 173.891 174.700 -0.015 0.000 1.003 555 T CA -0.366 61.719 62.100 -0.025 0.000 0.977 555 T CB 1.870 70.724 68.868 -0.022 0.000 0.996 555 T HN 0.997 nan 8.240 nan 0.000 0.448 556 E N 1.577 121.766 120.200 -0.018 0.000 2.439 556 E HA 0.486 4.836 4.350 -0.001 0.000 0.279 556 E C -1.590 175.007 176.600 -0.006 0.000 1.077 556 E CA -1.348 55.048 56.400 -0.006 0.000 0.849 556 E CB 1.316 31.019 29.700 0.005 0.000 1.408 556 E HN 0.564 nan 8.360 nan 0.000 0.457 557 K N 0.756 121.158 120.400 0.002 0.000 2.118 557 K HA 0.377 4.697 4.320 -0.001 0.000 0.254 557 K C -0.490 176.118 176.600 0.013 0.000 0.961 557 K CA -0.625 55.665 56.287 0.005 0.000 0.876 557 K CB 1.778 34.281 32.500 0.005 0.000 1.077 557 K HN 0.650 nan 8.250 nan 0.000 0.440 558 T N -0.655 113.909 114.554 0.016 0.000 2.918 558 T HA 0.038 4.388 4.350 -0.001 0.000 0.302 558 T C 0.263 174.976 174.700 0.021 0.000 1.045 558 T CA -0.893 61.222 62.100 0.025 0.000 1.114 558 T CB 0.513 69.397 68.868 0.027 0.000 0.965 558 T HN 0.609 nan 8.240 nan 0.000 0.540 559 D N 1.804 122.219 120.400 0.024 0.000 2.348 559 D HA 0.350 4.989 4.640 -0.001 0.000 0.272 559 D C 1.620 177.929 176.300 0.014 0.000 1.237 559 D CA -0.285 53.726 54.000 0.018 0.000 1.042 559 D CB -0.310 40.502 40.800 0.019 0.000 1.117 559 D HN 0.574 nan 8.370 nan 0.000 0.548 560 A N -0.891 121.936 122.820 0.011 0.000 2.067 560 A HA -0.130 4.190 4.320 -0.001 0.000 0.219 560 A C 1.375 178.963 177.584 0.007 0.000 1.158 560 A CA 0.816 52.858 52.037 0.008 0.000 0.661 560 A CB -0.672 18.331 19.000 0.006 0.000 0.801 560 A HN 0.499 nan 8.150 nan 0.000 0.452 561 N N -0.367 118.338 118.700 0.009 0.000 2.268 561 N HA 0.172 4.912 4.740 -0.001 0.000 0.204 561 N C 0.945 176.461 175.510 0.011 0.000 1.124 561 N CA 0.800 53.854 53.050 0.007 0.000 0.838 561 N CB 0.358 38.849 38.487 0.007 0.000 0.994 561 N HN 0.543 nan 8.380 nan 0.000 0.489 562 G N 0.433 109.242 108.800 0.015 0.000 2.249 562 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.273 562 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.273 562 G C -0.166 174.756 174.900 0.037 0.000 1.036 562 G CA 0.294 45.407 45.100 0.022 0.000 0.824 562 G HN 0.197 nan 8.290 nan 0.000 0.504 563 V N -0.258 119.679 119.914 0.039 0.000 2.581 563 V HA 0.879 4.999 4.120 -0.001 0.000 0.303 563 V C 0.428 176.563 176.094 0.069 0.000 1.041 563 V CA -0.211 62.124 62.300 0.058 0.000 0.907 563 V CB 1.925 33.773 31.823 0.042 0.000 0.994 563 V HN 1.318 nan 8.190 nan 0.000 0.442 564 A N 5.447 128.334 122.820 0.110 0.000 2.353 564 A HA 0.843 5.163 4.320 -0.001 0.000 0.299 564 A C -0.339 177.355 177.584 0.184 0.000 1.089 564 A CA -0.769 51.333 52.037 0.109 0.000 0.736 564 A CB 1.169 20.215 19.000 0.077 0.000 1.195 564 A HN 0.922 nan 8.150 nan 0.000 0.447 565 R N 2.303 122.884 120.500 0.136 0.000 2.939 565 R HA 0.908 5.248 4.340 -0.001 0.000 0.254 565 R C -1.290 175.092 176.300 0.137 0.000 1.123 565 R CA -0.706 55.487 56.100 0.154 0.000 1.020 565 R CB 1.599 31.948 30.300 0.082 0.000 1.206 565 R HN 0.736 nan 8.270 nan 0.000 0.491 566 I N -0.142 120.512 120.570 0.140 0.000 2.827 566 I HA 0.598 4.768 4.170 -0.001 0.000 0.298 566 I C -1.699 174.472 176.117 0.090 0.000 1.235 566 I CA -0.847 60.522 61.300 0.115 0.000 1.021 566 I CB 2.438 40.527 38.000 0.148 0.000 1.259 566 I HN 0.947 nan 8.210 nan 0.000 0.427 567 A N 7.940 130.806 122.820 0.077 0.000 2.318 567 A HA 0.790 5.110 4.320 -0.001 0.000 0.317 567 A C -1.201 176.439 177.584 0.092 0.000 1.159 567 A CA -0.552 51.530 52.037 0.075 0.000 0.799 567 A CB 1.050 20.086 19.000 0.061 0.000 1.194 567 A HN 0.740 nan 8.150 nan 0.000 0.479 568 L N 0.643 121.944 121.223 0.129 0.000 2.371 568 L HA 1.016 5.356 4.340 -0.001 0.000 0.262 568 L C -0.173 176.843 176.870 0.244 0.000 1.006 568 L CA -0.602 54.333 54.840 0.159 0.000 0.818 568 L CB 2.312 44.479 42.059 0.180 0.000 1.354 568 L HN 0.650 nan 8.230 nan 0.000 0.415 569 T N -1.615 112.997 114.554 0.097 0.000 2.907 569 T HA 0.676 5.025 4.350 -0.001 0.000 0.290 569 T C -0.882 173.540 174.700 -0.462 0.000 1.066 569 T CA -0.730 61.328 62.100 -0.071 0.000 1.012 569 T CB 1.878 70.712 68.868 -0.056 0.000 1.184 569 T HN 0.768 nan 8.240 nan 0.000 0.522 570 N N -0.504 117.681 118.700 -0.858 0.000 2.516 570 N HA 0.289 5.028 4.740 -0.001 0.000 0.268 570 N C 0.262 175.451 175.510 -0.534 0.000 1.096 570 N CA -0.088 52.479 53.050 -0.805 0.000 0.954 570 N CB 2.246 39.979 38.487 -1.258 0.000 1.676 570 N HN 0.927 nan 8.380 nan 0.000 0.490 571 T N -1.969 112.413 114.554 -0.286 0.000 3.107 571 T HA 0.185 4.535 4.350 -0.001 0.000 0.249 571 T C 0.300 174.924 174.700 -0.127 0.000 1.096 571 T CA 0.463 62.465 62.100 -0.163 0.000 1.012 571 T CB -0.158 68.650 68.868 -0.100 0.000 0.977 571 T HN 0.335 nan 8.240 nan 0.000 0.527 572 T N 4.149 118.608 114.554 -0.159 0.000 2.770 572 T HA 0.399 4.748 4.350 -0.001 0.000 0.283 572 T C -0.351 174.324 174.700 -0.040 0.000 0.988 572 T CA -0.908 61.144 62.100 -0.080 0.000 0.957 572 T CB 1.294 70.125 68.868 -0.061 0.000 0.930 572 T HN 0.492 nan 8.240 nan 0.000 0.443 573 D N 2.127 122.540 120.400 0.023 0.000 2.384 573 D HA 0.530 5.170 4.640 -0.001 0.000 0.244 573 D C 0.860 177.228 176.300 0.113 0.000 1.251 573 D CA 0.165 54.225 54.000 0.101 0.000 0.961 573 D CB 0.410 41.260 40.800 0.083 0.000 1.116 573 D HN 0.847 nan 8.370 nan 0.000 0.484 574 G N -1.479 107.412 108.800 0.151 0.000 2.447 574 G HA2 -0.035 3.925 3.960 -0.001 0.000 0.220 574 G HA3 -0.035 3.925 3.960 -0.001 0.000 0.220 574 G C -1.075 173.903 174.900 0.131 0.000 1.261 574 G CA -0.283 44.895 45.100 0.129 0.000 1.000 574 G HN 0.745 nan 8.290 nan 0.000 0.515 575 V N 1.280 121.235 119.914 0.069 0.000 2.432 575 V HA 0.556 4.676 4.120 -0.001 0.000 0.271 575 V C 0.629 176.710 176.094 -0.022 0.000 1.046 575 V CA 0.431 62.695 62.300 -0.059 0.000 0.945 575 V CB 1.024 32.819 31.823 -0.046 0.000 0.992 575 V HN 0.847 nan 8.190 nan 0.000 0.471 576 T N 5.159 119.692 114.554 -0.036 0.000 2.779 576 T HA 0.458 4.807 4.350 -0.001 0.000 0.280 576 T C -0.257 174.435 174.700 -0.014 0.000 0.987 576 T CA -0.277 61.854 62.100 0.053 0.000 0.966 576 T CB 1.475 70.486 68.868 0.240 0.000 0.933 576 T HN 0.324 nan 8.240 nan 0.000 0.442 577 V N 4.717 124.636 119.914 0.009 0.000 2.407 577 V HA 0.498 4.617 4.120 -0.001 0.000 0.278 577 V C 0.147 176.271 176.094 0.050 0.000 1.037 577 V CA -0.616 61.691 62.300 0.012 0.000 0.900 577 V CB 1.405 33.237 31.823 0.015 0.000 0.983 577 V HN 0.696 nan 8.190 nan 0.000 0.459 578 V N 4.126 124.087 119.914 0.077 0.000 2.448 578 V HA 0.762 4.882 4.120 -0.001 0.000 0.295 578 V C -0.190 176.028 176.094 0.207 0.000 1.025 578 V CA 0.202 62.587 62.300 0.142 0.000 0.859 578 V CB 1.984 33.917 31.823 0.184 0.000 0.988 578 V HN 0.873 nan 8.190 nan 0.000 0.431 579 T N 5.957 120.584 114.554 0.121 0.000 2.841 579 T HA 0.854 5.203 4.350 -0.001 0.000 0.283 579 T C -0.167 174.437 174.700 -0.161 0.000 1.000 579 T CA 0.017 62.148 62.100 0.052 0.000 0.977 579 T CB 1.584 70.461 68.868 0.014 0.000 0.979 579 T HN 1.349 nan 8.240 nan 0.000 0.446 580 A N 2.390 125.008 122.820 -0.336 0.000 2.355 580 A HA 0.827 5.146 4.320 -0.001 0.000 0.324 580 A C -0.635 176.784 177.584 -0.274 0.000 1.117 580 A CA -0.718 50.957 52.037 -0.603 0.000 0.785 580 A CB 1.306 19.446 19.000 -1.433 0.000 1.254 580 A HN 0.806 nan 8.150 nan 0.000 0.453 581 E N 0.682 120.752 120.200 -0.217 0.000 2.256 581 E HA 0.625 4.974 4.350 -0.001 0.000 0.268 581 E C -1.879 174.662 176.600 -0.098 0.000 0.877 581 E CA -0.462 55.868 56.400 -0.116 0.000 0.757 581 E CB 2.044 31.696 29.700 -0.081 0.000 1.183 581 E HN 0.455 nan 8.360 nan 0.000 0.418 582 V N 4.274 124.151 119.914 -0.060 0.000 2.655 582 V HA 0.210 4.329 4.120 -0.001 0.000 0.301 582 V C -0.576 175.508 176.094 -0.018 0.000 1.082 582 V CA -0.895 61.381 62.300 -0.039 0.000 0.899 582 V CB 1.733 33.537 31.823 -0.031 0.000 1.014 582 V HN 0.907 nan 8.190 nan 0.000 0.429 583 E N 3.539 123.731 120.200 -0.014 0.000 2.160 583 E HA -0.324 4.026 4.350 -0.001 0.000 0.180 583 E C 1.327 177.925 176.600 -0.003 0.000 1.452 583 E CA 1.019 57.416 56.400 -0.005 0.000 0.683 583 E CB -0.977 28.725 29.700 0.003 0.000 1.072 583 E HN 1.571 nan 8.360 nan 0.000 0.332 584 G N 0.347 109.143 108.800 -0.007 0.000 3.909 584 G HA2 -0.380 3.580 3.960 -0.001 0.000 0.218 584 G HA3 -0.380 3.580 3.960 -0.001 0.000 0.218 584 G C 0.287 175.184 174.900 -0.004 0.000 1.404 584 G CA 0.261 45.358 45.100 -0.004 0.000 0.905 584 G HN 0.354 nan 8.290 nan 0.000 0.589 585 Q N 1.428 121.229 119.800 0.002 0.000 2.342 585 Q HA 0.244 4.584 4.340 -0.001 0.000 0.330 585 Q C 0.603 176.600 176.000 -0.004 0.000 1.117 585 Q CA 0.987 56.794 55.803 0.006 0.000 1.010 585 Q CB 0.637 29.384 28.738 0.015 0.000 1.204 585 Q HN 0.763 nan 8.270 nan 0.000 0.400 586 R N 1.809 122.312 120.500 0.005 0.000 2.522 586 R HA 0.297 4.636 4.340 -0.001 0.000 0.283 586 R C -1.550 174.768 176.300 0.030 0.000 1.074 586 R CA -0.486 55.614 56.100 -0.001 0.000 0.925 586 R CB 1.444 31.741 30.300 -0.004 0.000 1.205 586 R HN 0.522 nan 8.270 nan 0.000 0.436 587 Q N 1.829 121.661 119.800 0.053 0.000 2.347 587 Q HA 0.532 4.872 4.340 -0.001 0.000 0.271 587 Q C -1.736 174.368 176.000 0.175 0.000 1.064 587 Q CA -0.388 55.488 55.803 0.123 0.000 0.800 587 Q CB 2.614 31.468 28.738 0.194 0.000 1.304 587 Q HN 0.620 nan 8.270 nan 0.000 0.438 588 S N 1.349 117.133 115.700 0.139 0.000 2.570 588 S HA 0.920 5.389 4.470 -0.001 0.000 0.286 588 S C -1.218 173.439 174.600 0.094 0.000 1.099 588 S CA -0.436 57.844 58.200 0.133 0.000 0.913 588 S CB 1.671 64.915 63.200 0.074 0.000 1.085 588 S HN 0.782 nan 8.310 nan 0.000 0.480 589 V N -1.017 118.941 119.914 0.073 0.000 3.087 589 V HA 0.671 4.791 4.120 -0.001 0.000 0.306 589 V C -1.790 174.295 176.094 -0.014 0.000 1.187 589 V CA -1.097 61.210 62.300 0.012 0.000 0.999 589 V CB 2.005 33.803 31.823 -0.042 0.000 1.049 589 V HN 0.647 nan 8.190 nan 0.000 0.431 590 D N 2.308 122.682 120.400 -0.044 0.000 2.210 590 D HA 0.721 5.360 4.640 -0.001 0.000 0.249 590 D C 0.251 176.406 176.300 -0.241 0.000 1.062 590 D CA 0.239 54.158 54.000 -0.136 0.000 0.891 590 D CB 1.952 42.684 40.800 -0.114 0.000 1.186 590 D HN 1.102 nan 8.370 nan 0.000 0.432 591 T N -1.242 113.079 114.554 -0.387 0.000 2.907 591 T HA 0.664 5.013 4.350 -0.001 0.000 0.292 591 T C -0.774 173.497 174.700 -0.714 0.000 1.043 591 T CA -0.889 60.960 62.100 -0.418 0.000 1.003 591 T CB 1.220 69.908 68.868 -0.300 0.000 1.084 591 T HN 0.268 nan 8.240 nan 0.000 0.483 592 H N 0.068 118.978 119.070 -0.267 0.000 2.529 592 H HA 0.589 5.145 4.556 -0.001 0.000 0.348 592 H C -1.317 173.805 175.328 -0.344 0.000 1.079 592 H CA -0.692 55.235 56.048 -0.201 0.000 1.198 592 H CB 1.152 30.848 29.762 -0.110 0.000 1.521 592 H HN 0.551 nan 8.280 nan 0.000 0.514 593 F N 2.406 122.389 119.950 0.055 0.000 2.426 593 F HA 0.328 4.855 4.527 -0.001 0.000 0.348 593 F C 0.055 175.869 175.800 0.022 0.000 1.124 593 F CA -1.144 56.866 58.000 0.017 0.000 1.008 593 F CB 1.440 40.436 39.000 -0.007 0.000 1.139 593 F HN 0.353 nan 8.300 nan 0.000 0.452 594 V N 1.874 121.885 119.914 0.161 0.000 2.439 594 V HA 0.483 4.603 4.120 -0.001 0.000 0.282 594 V C -0.161 175.977 176.094 0.073 0.000 1.039 594 V CA -1.099 61.256 62.300 0.091 0.000 0.913 594 V CB 1.367 33.211 31.823 0.036 0.000 0.983 594 V HN 0.768 nan 8.190 nan 0.000 0.460 595 K N 4.198 124.634 120.400 0.060 0.000 2.436 595 K HA 0.455 4.774 4.320 -0.001 0.000 0.275 595 K C 0.673 177.295 176.600 0.037 0.000 0.999 595 K CA 0.518 56.831 56.287 0.044 0.000 0.980 595 K CB 0.477 33.000 32.500 0.038 0.000 0.919 595 K HN 1.171 nan 8.250 nan 0.000 0.484 596 G N 1.679 110.501 108.800 0.038 0.000 2.636 596 G HA2 0.114 4.074 3.960 -0.001 0.000 0.246 596 G HA3 0.114 4.074 3.960 -0.001 0.000 0.246 596 G C -0.825 174.108 174.900 0.056 0.000 1.216 596 G CA -0.479 44.651 45.100 0.049 0.000 0.854 596 G HN 0.587 nan 8.290 nan 0.000 0.572 597 T N 1.921 116.518 114.554 0.073 0.000 2.788 597 T HA 0.320 4.670 4.350 -0.001 0.000 0.296 597 T C 0.809 175.575 174.700 0.109 0.000 1.009 597 T CA -0.237 61.910 62.100 0.079 0.000 0.949 597 T CB 0.540 69.453 68.868 0.075 0.000 0.946 597 T HN 0.573 nan 8.240 nan 0.000 0.453 598 I N 1.453 122.090 120.570 0.112 0.000 2.821 598 I HA 0.440 4.610 4.170 -0.001 0.000 0.294 598 I C 0.130 176.427 176.117 0.301 0.000 1.210 598 I CA -0.333 61.070 61.300 0.170 0.000 1.430 598 I CB 0.120 38.163 38.000 0.071 0.000 1.356 598 I HN 0.527 nan 8.210 nan 0.000 0.563 599 A N 4.973 127.981 122.820 0.314 0.000 2.304 599 A HA 0.730 5.050 4.320 -0.001 0.000 0.314 599 A C 0.790 178.518 177.584 0.241 0.000 1.187 599 A CA -0.166 52.007 52.037 0.226 0.000 0.810 599 A CB 1.525 20.605 19.000 0.133 0.000 1.183 599 A HN 1.057 nan 8.150 nan 0.000 0.487 600 A N 2.079 124.803 122.820 -0.160 0.000 1.969 600 A HA -0.063 4.257 4.320 -0.001 0.000 0.218 600 A C 1.456 178.938 177.584 -0.169 0.000 1.169 600 A CA 1.903 53.599 52.037 -0.568 0.000 0.635 600 A CB -0.410 18.002 19.000 -0.979 0.000 0.810 600 A HN 0.845 nan 8.150 nan 0.000 0.445 601 D N -0.688 119.657 120.400 -0.092 0.000 2.348 601 D HA -0.058 4.581 4.640 -0.001 0.000 0.216 601 D C 1.273 177.578 176.300 0.010 0.000 0.970 601 D CA 1.035 55.010 54.000 -0.041 0.000 0.889 601 D CB -0.169 40.609 40.800 -0.036 0.000 0.912 601 D HN 0.424 nan 8.370 nan 0.000 0.524 602 K N -0.507 119.924 120.400 0.051 0.000 2.358 602 K HA 0.249 4.568 4.320 -0.001 0.000 0.200 602 K C -0.108 176.556 176.600 0.106 0.000 1.030 602 K CA -0.160 56.169 56.287 0.071 0.000 1.097 602 K CB 0.880 33.427 32.500 0.078 0.000 0.862 602 K HN -0.067 nan 8.250 nan 0.000 0.534 603 S N 0.091 115.878 115.700 0.146 0.000 2.722 603 S HA 0.415 4.885 4.470 -0.001 0.000 0.292 603 S C -0.050 174.633 174.600 0.139 0.000 1.135 603 S CA -0.760 57.558 58.200 0.197 0.000 1.003 603 S CB 1.713 65.150 63.200 0.395 0.000 1.067 603 S HN 0.304 nan 8.310 nan 0.000 0.546 604 T N -0.695 113.943 114.554 0.140 0.000 2.896 604 T HA 0.714 5.064 4.350 -0.001 0.000 0.297 604 T C -1.276 173.480 174.700 0.093 0.000 1.108 604 T CA -0.795 61.360 62.100 0.093 0.000 1.004 604 T CB 1.148 70.055 68.868 0.066 0.000 1.159 604 T HN 0.467 nan 8.240 nan 0.000 0.499 605 L N 1.319 122.568 121.223 0.044 0.000 2.455 605 L HA 0.817 5.157 4.340 -0.001 0.000 0.264 605 L C -1.242 175.611 176.870 -0.029 0.000 0.968 605 L CA -0.705 54.132 54.840 -0.005 0.000 0.827 605 L CB 1.626 43.664 42.059 -0.035 0.000 1.317 605 L HN 1.252 nan 8.230 nan 0.000 0.407 606 A N 3.308 126.100 122.820 -0.048 0.000 2.587 606 A HA 0.923 5.243 4.320 -0.001 0.000 0.293 606 A C -1.496 176.052 177.584 -0.060 0.000 1.087 606 A CA -0.237 51.774 52.037 -0.042 0.000 0.692 606 A CB 1.952 20.944 19.000 -0.014 0.000 1.291 606 A HN 0.884 nan 8.150 nan 0.000 0.407 607 A N 0.457 123.244 122.820 -0.055 0.000 2.330 607 A HA 0.754 5.074 4.320 -0.001 0.000 0.313 607 A C -0.584 176.974 177.584 -0.044 0.000 1.124 607 A CA -0.088 51.915 52.037 -0.057 0.000 0.774 607 A CB 0.983 19.937 19.000 -0.076 0.000 1.198 607 A HN 2.294 nan 8.150 nan 0.000 0.465 608 V N 0.930 120.828 119.914 -0.028 0.000 2.612 608 V HA 0.803 4.922 4.120 -0.001 0.000 0.301 608 V C -3.059 173.025 176.094 -0.017 0.000 1.059 608 V CA -1.854 60.431 62.300 -0.025 0.000 0.886 608 V CB 1.800 33.616 31.823 -0.013 0.000 1.007 608 V HN 0.691 nan 8.190 nan 0.000 0.426 609 P HA 0.352 nan 4.420 nan 0.000 0.277 609 P C 0.788 178.038 177.300 -0.083 0.000 1.271 609 P CA 0.253 63.324 63.100 -0.048 0.000 0.795 609 P CB 1.056 32.729 31.700 -0.044 0.000 1.101 610 T N -4.421 110.081 114.554 -0.088 0.000 3.100 610 T HA 0.129 4.479 4.350 -0.001 0.000 0.253 610 T C 0.626 175.227 174.700 -0.165 0.000 1.118 610 T CA 0.241 62.271 62.100 -0.118 0.000 1.058 610 T CB -0.354 68.462 68.868 -0.086 0.000 0.953 610 T HN 0.239 nan 8.240 nan 0.000 0.515 611 S N 1.309 116.919 115.700 -0.150 0.000 2.605 611 S HA 0.691 5.161 4.470 -0.001 0.000 0.308 611 S C -0.937 173.567 174.600 -0.160 0.000 1.113 611 S CA -0.821 57.280 58.200 -0.166 0.000 1.049 611 S CB 0.912 64.053 63.200 -0.099 0.000 1.001 611 S HN 0.264 nan 8.310 nan 0.000 0.480 612 I N 2.975 123.409 120.570 -0.226 0.000 2.828 612 I HA 0.473 4.643 4.170 -0.001 0.000 0.302 612 I C -0.347 175.778 176.117 0.013 0.000 1.101 612 I CA -0.835 60.397 61.300 -0.114 0.000 1.031 612 I CB 1.930 39.839 38.000 -0.152 0.000 1.231 612 I HN 0.546 nan 8.210 nan 0.000 0.427 613 I N 3.170 123.789 120.570 0.081 0.000 2.471 613 I HA 0.126 4.296 4.170 -0.001 0.000 0.286 613 I C 1.085 177.334 176.117 0.220 0.000 1.079 613 I CA -0.058 61.314 61.300 0.121 0.000 1.398 613 I CB 1.443 39.501 38.000 0.097 0.000 1.403 613 I HN 0.722 nan 8.210 nan 0.000 0.530 614 A N 5.049 128.005 122.820 0.227 0.000 3.004 614 A HA -0.078 4.242 4.320 -0.001 0.000 0.254 614 A C 1.400 179.162 177.584 0.296 0.000 1.857 614 A CA 0.135 52.326 52.037 0.256 0.000 1.460 614 A CB -0.672 18.370 19.000 0.070 0.000 0.963 614 A HN 0.816 nan 8.150 nan 0.000 0.624 615 D N 0.966 121.487 120.400 0.202 0.000 2.162 615 D HA 0.016 4.656 4.640 -0.001 0.000 0.203 615 D C 1.628 177.980 176.300 0.087 0.000 0.967 615 D CA 1.791 55.871 54.000 0.134 0.000 0.840 615 D CB 0.010 40.878 40.800 0.113 0.000 0.972 615 D HN 0.770 nan 8.370 nan 0.000 0.482 616 G N -0.167 108.679 108.800 0.076 0.000 2.176 616 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.253 616 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.253 616 G C 1.000 175.926 174.900 0.042 0.000 0.979 616 G CA 0.625 45.744 45.100 0.032 0.000 0.641 616 G HN 0.425 nan 8.290 nan 0.000 0.530 617 L N -1.170 120.092 121.223 0.065 0.000 2.664 617 L HA 0.470 4.810 4.340 -0.001 0.000 0.198 617 L C 1.588 178.507 176.870 0.081 0.000 1.057 617 L CA -0.036 54.841 54.840 0.062 0.000 0.871 617 L CB -0.207 41.881 42.059 0.049 0.000 1.364 617 L HN 0.316 nan 8.230 nan 0.000 0.483 618 M N 1.746 121.403 119.600 0.096 0.000 2.260 618 M HA 0.257 4.737 4.480 -0.001 0.000 0.348 618 M C -0.278 176.103 176.300 0.135 0.000 1.342 618 M CA 0.305 55.665 55.300 0.099 0.000 1.040 618 M CB 0.593 33.252 32.600 0.097 0.000 1.810 618 M HN 0.206 nan 8.290 nan 0.000 0.453 619 A N 3.921 126.806 122.820 0.108 0.000 2.435 619 A HA 0.639 4.959 4.320 -0.001 0.000 0.304 619 A C -0.923 176.712 177.584 0.085 0.000 1.064 619 A CA -0.676 51.438 52.037 0.127 0.000 0.727 619 A CB 1.888 20.956 19.000 0.114 0.000 1.284 619 A HN 0.716 nan 8.150 nan 0.000 0.415 620 S N 0.281 116.033 115.700 0.087 0.000 2.508 620 S HA 0.584 5.054 4.470 -0.001 0.000 0.284 620 S C -0.155 174.482 174.600 0.061 0.000 1.192 620 S CA -0.181 58.036 58.200 0.029 0.000 1.070 620 S CB 0.461 63.639 63.200 -0.036 0.000 1.004 620 S HN 0.684 nan 8.310 nan 0.000 0.493 621 T N 6.294 120.877 114.554 0.049 0.000 2.738 621 T HA 0.371 4.721 4.350 -0.001 0.000 0.298 621 T C -0.116 174.622 174.700 0.062 0.000 0.962 621 T CA -0.490 61.657 62.100 0.078 0.000 0.972 621 T CB 0.014 68.929 68.868 0.079 0.000 0.928 621 T HN 0.463 nan 8.240 nan 0.000 0.474 622 I N 4.107 124.725 120.570 0.079 0.000 2.352 622 I HA 0.252 4.422 4.170 -0.001 0.000 0.290 622 I C 0.688 176.848 176.117 0.072 0.000 1.036 622 I CA -0.232 61.054 61.300 -0.023 0.000 1.336 622 I CB 0.227 38.113 38.000 -0.190 0.000 1.407 622 I HN 0.496 nan 8.210 nan 0.000 0.497 623 T N 7.660 122.234 114.554 0.034 0.000 2.812 623 T HA 0.543 4.892 4.350 -0.001 0.000 0.282 623 T C -0.395 174.384 174.700 0.131 0.000 0.990 623 T CA -0.459 61.735 62.100 0.157 0.000 0.960 623 T CB 1.876 70.821 68.868 0.129 0.000 0.948 623 T HN 0.428 nan 8.240 nan 0.000 0.438 624 L N 2.881 124.290 121.223 0.310 0.000 2.322 624 L HA 0.584 4.923 4.340 -0.001 0.000 0.281 624 L C -0.375 176.678 176.870 0.304 0.000 1.014 624 L CA -0.201 54.808 54.840 0.282 0.000 0.815 624 L CB 1.236 43.541 42.059 0.410 0.000 1.247 624 L HN 0.526 nan 8.230 nan 0.000 0.421 625 E N 5.412 125.742 120.200 0.216 0.000 2.070 625 E HA 0.206 4.556 4.350 -0.001 0.000 0.261 625 E C -1.153 175.566 176.600 0.198 0.000 0.926 625 E CA -0.756 55.763 56.400 0.197 0.000 0.760 625 E CB 1.551 31.331 29.700 0.133 0.000 1.133 625 E HN 0.462 nan 8.360 nan 0.000 0.420 626 L N 4.150 125.511 121.223 0.229 0.000 2.342 626 L HA 0.180 4.520 4.340 -0.001 0.000 0.285 626 L C -0.418 176.533 176.870 0.135 0.000 1.095 626 L CA 0.426 55.347 54.840 0.135 0.000 0.843 626 L CB -0.079 42.027 42.059 0.079 0.000 1.201 626 L HN 0.249 nan 8.230 nan 0.000 0.445 627 K N 2.682 123.167 120.400 0.142 0.000 2.281 627 K HA 0.472 4.792 4.320 -0.001 0.000 0.242 627 K C -0.873 175.816 176.600 0.149 0.000 0.971 627 K CA -0.872 55.497 56.287 0.136 0.000 0.834 627 K CB 1.690 34.267 32.500 0.128 0.000 1.181 627 K HN 0.667 nan 8.250 nan 0.000 0.435 628 D N -0.940 119.542 120.400 0.136 0.000 2.567 628 D HA 0.118 4.758 4.640 -0.001 0.000 0.275 628 D C 0.821 177.211 176.300 0.150 0.000 1.195 628 D CA -0.442 53.644 54.000 0.143 0.000 1.087 628 D CB -0.015 40.860 40.800 0.124 0.000 1.165 628 D HN 0.266 nan 8.370 nan 0.000 0.609 629 T N -1.546 113.098 114.554 0.151 0.000 2.759 629 T HA -0.184 4.165 4.350 -0.001 0.000 0.269 629 T C 1.130 175.942 174.700 0.186 0.000 1.042 629 T CA 1.220 63.408 62.100 0.147 0.000 1.140 629 T CB -0.588 68.362 68.868 0.136 0.000 0.864 629 T HN 0.367 nan 8.240 nan 0.000 0.455 630 Y N 0.624 120.955 120.300 0.052 0.000 2.544 630 Y HA 0.275 4.825 4.550 -0.001 0.000 0.286 630 Y C 1.702 177.630 175.900 0.046 0.000 1.141 630 Y CA 0.292 58.420 58.100 0.047 0.000 1.299 630 Y CB -0.067 38.422 38.460 0.049 0.000 1.030 630 Y HN 0.340 nan 8.280 nan 0.000 0.543 631 G N 0.388 109.273 108.800 0.142 0.000 2.131 631 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.223 631 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.223 631 G C -0.385 174.579 174.900 0.106 0.000 0.990 631 G CA 0.109 45.257 45.100 0.080 0.000 0.671 631 G HN 0.308 nan 8.290 nan 0.000 0.521 632 D N 1.253 121.745 120.400 0.154 0.000 2.253 632 D HA 0.476 5.115 4.640 -0.001 0.000 0.249 632 D C -2.109 174.255 176.300 0.107 0.000 1.049 632 D CA -1.138 52.942 54.000 0.133 0.000 0.929 632 D CB 1.766 42.658 40.800 0.153 0.000 1.176 632 D HN 0.152 nan 8.370 nan 0.000 0.437 633 P HA 0.090 nan 4.420 nan 0.000 0.275 633 P C -0.724 176.626 177.300 0.084 0.000 1.227 633 P CA -0.404 62.748 63.100 0.087 0.000 0.781 633 P CB 0.985 32.724 31.700 0.066 0.000 0.906 634 Q N 1.083 120.946 119.800 0.105 0.000 2.327 634 Q HA 0.599 4.939 4.340 -0.001 0.000 0.270 634 Q C -0.267 175.828 176.000 0.158 0.000 1.022 634 Q CA -0.576 55.287 55.803 0.099 0.000 0.773 634 Q CB 2.609 31.390 28.738 0.072 0.000 1.251 634 Q HN 0.521 nan 8.270 nan 0.000 0.457 635 A N 0.611 123.491 122.820 0.099 0.000 2.263 635 A HA 0.783 5.103 4.320 -0.001 0.000 0.318 635 A C 0.970 178.624 177.584 0.117 0.000 1.111 635 A CA 0.143 52.230 52.037 0.083 0.000 0.901 635 A CB 0.276 19.265 19.000 -0.018 0.000 1.280 635 A HN 0.908 nan 8.150 nan 0.000 0.503 636 G N -1.980 106.876 108.800 0.094 0.000 2.200 636 G HA2 0.104 4.064 3.960 -0.001 0.000 0.267 636 G HA3 0.104 4.064 3.960 -0.001 0.000 0.267 636 G C 0.632 175.589 174.900 0.094 0.000 0.993 636 G CA 0.982 46.130 45.100 0.080 0.000 0.701 636 G HN 2.023 nan 8.290 nan 0.000 0.524 637 A N -0.311 122.601 122.820 0.154 0.000 2.351 637 A HA 0.598 4.917 4.320 -0.001 0.000 0.257 637 A C 0.552 178.095 177.584 -0.069 0.000 1.087 637 A CA 0.360 52.392 52.037 -0.009 0.000 0.798 637 A CB 0.373 19.294 19.000 -0.131 0.000 1.033 637 A HN 0.966 nan 8.150 nan 0.000 0.488 638 N N 1.331 119.964 118.700 -0.112 0.000 2.482 638 N HA 0.362 5.102 4.740 -0.001 0.000 0.242 638 N C -1.041 174.346 175.510 -0.206 0.000 1.100 638 N CA -0.023 52.955 53.050 -0.119 0.000 0.946 638 N CB 0.238 38.679 38.487 -0.078 0.000 1.227 638 N HN 0.268 nan 8.380 nan 0.000 0.508 639 V N 1.495 121.234 119.914 -0.293 0.000 2.630 639 V HA 0.910 5.029 4.120 -0.001 0.000 0.305 639 V C 0.108 175.999 176.094 -0.338 0.000 1.046 639 V CA -0.970 61.096 62.300 -0.390 0.000 0.934 639 V CB 1.203 32.603 31.823 -0.704 0.000 1.003 639 V HN 0.782 nan 8.190 nan 0.000 0.451 640 A N 3.483 126.144 122.820 -0.264 0.000 2.486 640 A HA 0.862 5.182 4.320 -0.001 0.000 0.300 640 A C -1.227 176.359 177.584 0.003 0.000 1.048 640 A CA -0.470 51.449 52.037 -0.196 0.000 0.696 640 A CB 1.256 20.212 19.000 -0.073 0.000 1.278 640 A HN 0.654 nan 8.150 nan 0.000 0.405 641 F N 1.096 121.048 119.950 0.004 0.000 2.450 641 F HA 0.477 5.003 4.527 -0.001 0.000 0.332 641 F C -0.244 175.572 175.800 0.028 0.000 1.093 641 F CA -0.713 57.301 58.000 0.023 0.000 1.003 641 F CB 2.065 41.088 39.000 0.038 0.000 1.151 641 F HN 0.450 nan 8.300 nan 0.000 0.474 642 D N 1.000 121.540 120.400 0.234 0.000 2.649 642 D HA 0.239 4.878 4.640 -0.001 0.000 0.249 642 D C -0.808 175.553 176.300 0.101 0.000 1.112 642 D CA -0.153 53.927 54.000 0.134 0.000 0.850 642 D CB 2.415 43.274 40.800 0.100 0.000 1.399 642 D HN 0.353 nan 8.370 nan 0.000 0.503 643 T N -0.534 114.074 114.554 0.089 0.000 2.841 643 T HA 0.321 4.671 4.350 -0.001 0.000 0.283 643 T C 1.323 176.059 174.700 0.061 0.000 1.000 643 T CA -0.482 61.666 62.100 0.079 0.000 0.977 643 T CB 1.115 70.043 68.868 0.100 0.000 0.979 643 T HN 0.364 nan 8.240 nan 0.000 0.446 644 T N 2.683 117.272 114.554 0.059 0.000 3.035 644 T HA 0.162 4.512 4.350 -0.001 0.000 0.268 644 T C 0.509 175.233 174.700 0.040 0.000 1.109 644 T CA 0.410 62.538 62.100 0.045 0.000 1.119 644 T CB -0.267 68.627 68.868 0.043 0.000 0.900 644 T HN 0.444 nan 8.240 nan 0.000 0.503 645 L N -0.516 120.738 121.223 0.052 0.000 2.466 645 L HA 0.720 5.060 4.340 -0.001 0.000 0.258 645 L C -0.136 176.708 176.870 -0.045 0.000 0.973 645 L CA 0.723 55.570 54.840 0.011 0.000 0.826 645 L CB 1.625 43.706 42.059 0.037 0.000 1.372 645 L HN 0.547 nan 8.230 nan 0.000 0.409 646 G N 2.452 111.166 108.800 -0.143 0.000 2.582 646 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.222 646 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.222 646 G C -1.302 173.540 174.900 -0.097 0.000 1.311 646 G CA -0.245 44.715 45.100 -0.233 0.000 0.915 646 G HN 0.956 nan 8.290 nan 0.000 0.528 647 N N 0.061 118.715 118.700 -0.076 0.000 2.524 647 N HA 0.541 5.280 4.740 -0.001 0.000 0.261 647 N C -0.181 175.353 175.510 0.039 0.000 0.998 647 N CA -0.538 52.505 53.050 -0.013 0.000 0.915 647 N CB 1.217 39.693 38.487 -0.020 0.000 1.187 647 N HN 0.649 nan 8.380 nan 0.000 0.507 648 M N 2.307 121.945 119.600 0.064 0.000 2.219 648 M HA 0.344 4.823 4.480 -0.001 0.000 0.353 648 M C 0.985 177.336 176.300 0.084 0.000 1.304 648 M CA -0.082 55.281 55.300 0.106 0.000 1.115 648 M CB 0.620 33.300 32.600 0.132 0.000 1.664 648 M HN 0.519 nan 8.290 nan 0.000 0.459 649 G N 3.267 112.127 108.800 0.099 0.000 2.494 649 G HA2 0.430 4.389 3.960 -0.001 0.000 0.270 649 G HA3 0.430 4.389 3.960 -0.001 0.000 0.270 649 G C -0.974 173.956 174.900 0.049 0.000 1.423 649 G CA -0.781 44.361 45.100 0.070 0.000 1.055 649 G HN 0.634 nan 8.290 nan 0.000 0.536 650 V N 0.865 120.796 119.914 0.028 0.000 2.546 650 V HA 0.220 4.340 4.120 -0.001 0.000 0.284 650 V C 0.144 176.221 176.094 -0.029 0.000 1.050 650 V CA -0.745 61.551 62.300 -0.007 0.000 0.981 650 V CB 1.263 33.080 31.823 -0.010 0.000 0.990 650 V HN 0.345 nan 8.190 nan 0.000 0.474 651 I N 5.333 125.849 120.570 -0.090 0.000 2.452 651 I HA 0.182 4.351 4.170 -0.001 0.000 0.287 651 I C 0.656 176.699 176.117 -0.123 0.000 1.079 651 I CA 0.291 61.496 61.300 -0.158 0.000 1.387 651 I CB 0.532 38.357 38.000 -0.292 0.000 1.404 651 I HN 0.685 nan 8.210 nan 0.000 0.522 652 T N 1.524 115.988 114.554 -0.150 0.000 2.756 652 T HA 0.252 4.601 4.350 -0.001 0.000 0.290 652 T C -0.283 174.135 174.700 -0.469 0.000 0.985 652 T CA -0.895 61.052 62.100 -0.254 0.000 0.955 652 T CB 1.372 70.092 68.868 -0.247 0.000 0.930 652 T HN 0.472 nan 8.240 nan 0.000 0.451 653 D N 2.233 122.426 120.400 -0.344 0.000 2.336 653 D HA 0.118 4.758 4.640 -0.001 0.000 0.249 653 D C 0.510 176.522 176.300 -0.480 0.000 1.213 653 D CA -0.274 53.436 54.000 -0.484 0.000 0.870 653 D CB 0.400 41.065 40.800 -0.224 0.000 1.076 653 D HN 0.736 nan 8.370 nan 0.000 0.483 654 H N 2.907 121.779 119.070 -0.329 0.000 2.566 654 H HA 0.123 4.679 4.556 -0.000 0.000 0.280 654 H C 0.367 175.580 175.328 -0.192 0.000 1.042 654 H CA -0.084 55.843 56.048 -0.202 0.000 1.168 654 H CB -0.626 29.043 29.762 -0.156 0.000 1.340 654 H HN 0.526 nan 8.280 nan 0.000 0.597 655 N N 1.162 119.764 118.700 -0.164 0.000 2.654 655 N HA -0.231 4.509 4.740 -0.001 0.000 0.248 655 N C -0.058 175.410 175.510 -0.070 0.000 1.116 655 N CA 1.111 54.095 53.050 -0.111 0.000 0.730 655 N CB -0.345 38.105 38.487 -0.061 0.000 1.040 655 N HN 0.689 nan 8.380 nan 0.000 0.548 656 D N -3.252 117.102 120.400 -0.078 0.000 2.520 656 D HA 0.238 4.878 4.640 -0.001 0.000 0.223 656 D C 1.233 177.518 176.300 -0.024 0.000 1.186 656 D CA 0.580 54.559 54.000 -0.035 0.000 0.821 656 D CB 0.044 40.832 40.800 -0.019 0.000 1.072 656 D HN 0.260 nan 8.370 nan 0.000 0.518 657 G N 0.444 109.202 108.800 -0.070 0.000 2.192 657 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.193 657 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.193 657 G C 0.311 175.251 174.900 0.068 0.000 0.999 657 G CA 0.167 45.284 45.100 0.027 0.000 0.659 657 G HN 0.794 nan 8.290 nan 0.000 0.503 658 T N -1.250 113.266 114.554 -0.063 0.000 2.888 658 T HA 0.769 5.119 4.350 -0.001 0.000 0.284 658 T C -0.787 173.858 174.700 -0.092 0.000 1.017 658 T CA -0.837 61.324 62.100 0.101 0.000 1.022 658 T CB 2.379 71.334 68.868 0.144 0.000 1.013 658 T HN 0.460 nan 8.240 nan 0.000 0.465 659 Y N 0.138 120.560 120.300 0.203 0.000 2.462 659 Y HA 0.728 5.278 4.550 -0.001 0.000 0.346 659 Y C 0.327 176.378 175.900 0.252 0.000 0.976 659 Y CA -1.005 57.148 58.100 0.088 0.000 1.044 659 Y CB 2.719 41.158 38.460 -0.035 0.000 1.230 659 Y HN 0.827 nan 8.280 nan 0.000 0.455 660 S N 0.967 116.827 115.700 0.266 0.000 2.595 660 S HA 0.955 5.424 4.470 -0.001 0.000 0.281 660 S C -1.385 173.371 174.600 0.259 0.000 1.117 660 S CA -0.703 57.725 58.200 0.379 0.000 0.873 660 S CB 2.049 65.508 63.200 0.432 0.000 1.108 660 S HN 0.830 nan 8.310 nan 0.000 0.477 661 A N 2.773 125.800 122.820 0.345 0.000 2.566 661 A HA 0.805 5.125 4.320 -0.001 0.000 0.297 661 A C -3.267 174.449 177.584 0.221 0.000 1.059 661 A CA -1.419 50.766 52.037 0.247 0.000 0.691 661 A CB 1.496 20.665 19.000 0.281 0.000 1.282 661 A HN 0.452 nan 8.150 nan 0.000 0.401 662 P HA 0.534 nan 4.420 nan 0.000 0.284 662 P C -1.098 176.290 177.300 0.147 0.000 1.253 662 P CA -0.310 62.871 63.100 0.135 0.000 0.800 662 P CB 1.545 33.308 31.700 0.105 0.000 0.961 663 L N 3.450 124.772 121.223 0.165 0.000 2.376 663 L HA 0.637 4.977 4.340 -0.001 0.000 0.275 663 L C -0.198 176.842 176.870 0.282 0.000 0.987 663 L CA -0.027 54.938 54.840 0.208 0.000 0.828 663 L CB 1.601 43.805 42.059 0.242 0.000 1.249 663 L HN 0.599 nan 8.230 nan 0.000 0.409 664 T N 1.020 115.682 114.554 0.181 0.000 2.807 664 T HA 0.899 5.249 4.350 -0.001 0.000 0.277 664 T C -0.471 174.081 174.700 -0.247 0.000 1.006 664 T CA -0.538 61.648 62.100 0.143 0.000 1.006 664 T CB 1.624 70.539 68.868 0.080 0.000 1.274 664 T HN 0.807 nan 8.240 nan 0.000 0.569 665 S N -1.001 114.491 115.700 -0.347 0.000 2.556 665 S HA 0.476 4.945 4.470 -0.001 0.000 0.280 665 S C 0.302 174.779 174.600 -0.204 0.000 1.141 665 S CA 0.026 57.886 58.200 -0.566 0.000 0.883 665 S CB 1.235 63.501 63.200 -1.556 0.000 1.103 665 S HN 1.337 nan 8.310 nan 0.000 0.453 666 T N 0.027 114.515 114.554 -0.111 0.000 3.054 666 T HA 0.326 4.676 4.350 -0.001 0.000 0.255 666 T C 0.620 175.406 174.700 0.142 0.000 1.035 666 T CA 0.129 62.252 62.100 0.038 0.000 0.941 666 T CB 0.175 69.049 68.868 0.010 0.000 1.026 666 T HN 0.460 nan 8.240 nan 0.000 0.533 667 T N 2.038 116.600 114.554 0.014 0.000 2.925 667 T HA 0.666 5.016 4.350 -0.001 0.000 0.285 667 T C -0.310 174.369 174.700 -0.035 0.000 1.021 667 T CA -0.674 61.453 62.100 0.044 0.000 1.042 667 T CB 1.206 70.064 68.868 -0.018 0.000 1.037 667 T HN 0.218 nan 8.240 nan 0.000 0.481 668 L N 1.959 123.148 121.223 -0.056 0.000 2.399 668 L HA 0.724 5.063 4.340 -0.001 0.000 0.266 668 L C 0.970 177.860 176.870 0.033 0.000 1.114 668 L CA -0.031 54.763 54.840 -0.076 0.000 0.804 668 L CB 0.905 42.891 42.059 -0.121 0.000 1.146 668 L HN 0.927 nan 8.230 nan 0.000 0.451 669 G N 1.081 109.937 108.800 0.093 0.000 2.369 669 G HA2 0.172 4.131 3.960 -0.001 0.000 0.295 669 G HA3 0.172 4.131 3.960 -0.001 0.000 0.295 669 G C -1.878 173.121 174.900 0.165 0.000 1.298 669 G CA -0.920 44.243 45.100 0.105 0.000 0.940 669 G HN 0.363 nan 8.290 nan 0.000 0.536 670 V N 0.542 120.528 119.914 0.119 0.000 2.435 670 V HA 0.769 4.889 4.120 -0.001 0.000 0.290 670 V C 0.777 176.952 176.094 0.135 0.000 1.030 670 V CA 0.064 62.425 62.300 0.102 0.000 0.881 670 V CB 1.083 32.931 31.823 0.042 0.000 0.983 670 V HN 1.803 nan 8.190 nan 0.000 0.445 671 A N 3.311 126.232 122.820 0.168 0.000 2.324 671 A HA 0.813 5.133 4.320 -0.001 0.000 0.330 671 A C 0.014 177.647 177.584 0.082 0.000 1.165 671 A CA -0.467 51.674 52.037 0.173 0.000 0.813 671 A CB 1.083 20.294 19.000 0.352 0.000 1.197 671 A HN 0.727 nan 8.150 nan 0.000 0.484 672 T N 1.945 116.537 114.554 0.063 0.000 2.791 672 T HA 0.480 4.830 4.350 -0.001 0.000 0.288 672 T C -0.500 174.217 174.700 0.029 0.000 0.999 672 T CA -0.245 61.873 62.100 0.030 0.000 0.952 672 T CB 1.005 69.886 68.868 0.022 0.000 0.938 672 T HN 0.410 nan 8.240 nan 0.000 0.444 673 V N 4.676 124.591 119.914 0.002 0.000 2.427 673 V HA 0.702 4.822 4.120 -0.001 0.000 0.286 673 V C 0.576 176.650 176.094 -0.033 0.000 1.034 673 V CA -0.518 61.771 62.300 -0.019 0.000 0.893 673 V CB 1.636 33.409 31.823 -0.083 0.000 0.982 673 V HN 1.115 nan 8.190 nan 0.000 0.452 674 T N 1.892 116.450 114.554 0.007 0.000 2.887 674 T HA 0.837 5.186 4.350 -0.001 0.000 0.292 674 T C -0.731 174.035 174.700 0.109 0.000 1.087 674 T CA -0.757 61.365 62.100 0.036 0.000 1.009 674 T CB 1.870 70.767 68.868 0.049 0.000 1.203 674 T HN 0.296 nan 8.240 nan 0.000 0.518 675 V N 0.516 120.526 119.914 0.160 0.000 3.019 675 V HA 0.729 4.849 4.120 -0.001 0.000 0.317 675 V C -0.384 175.838 176.094 0.214 0.000 1.094 675 V CA -1.030 61.430 62.300 0.267 0.000 1.000 675 V CB 1.816 33.839 31.823 0.334 0.000 1.060 675 V HN 0.890 nan 8.190 nan 0.000 0.443 676 K N 1.581 122.079 120.400 0.163 0.000 2.553 676 K HA 0.604 4.924 4.320 -0.001 0.000 0.250 676 K C -1.643 174.955 176.600 -0.002 0.000 0.953 676 K CA -0.516 55.828 56.287 0.095 0.000 0.800 676 K CB 2.515 35.054 32.500 0.065 0.000 1.243 676 K HN 0.637 nan 8.250 nan 0.000 0.435 677 V N -0.694 119.210 119.914 -0.016 0.000 2.409 677 V HA 0.421 4.541 4.120 -0.001 0.000 0.291 677 V C -0.171 175.887 176.094 -0.059 0.000 1.020 677 V CA -0.672 61.555 62.300 -0.122 0.000 0.848 677 V CB 1.377 33.047 31.823 -0.254 0.000 0.990 677 V HN 0.865 nan 8.190 nan 0.000 0.430 678 D N 3.574 123.931 120.400 -0.071 0.000 2.716 678 D HA -0.183 4.457 4.640 -0.001 0.000 0.239 678 D C 1.373 177.663 176.300 -0.016 0.000 1.125 678 D CA 1.718 55.694 54.000 -0.040 0.000 0.681 678 D CB -1.237 39.547 40.800 -0.028 0.000 1.070 678 D HN 1.873 nan 8.370 nan 0.000 0.432 679 G N -1.115 107.675 108.800 -0.017 0.000 2.257 679 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.267 679 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.267 679 G C 0.489 175.399 174.900 0.018 0.000 0.984 679 G CA 1.011 46.111 45.100 -0.000 0.000 0.626 679 G HN 1.267 nan 8.290 nan 0.000 0.540 680 A N 0.002 122.839 122.820 0.028 0.000 2.306 680 A HA 0.935 5.255 4.320 -0.001 0.000 0.330 680 A C 0.653 178.287 177.584 0.083 0.000 1.146 680 A CA 0.691 52.758 52.037 0.050 0.000 0.827 680 A CB 1.116 20.148 19.000 0.053 0.000 1.178 680 A HN 2.026 nan 8.150 nan 0.000 0.490 681 A N 0.739 123.607 122.820 0.081 0.000 2.520 681 A HA 0.455 4.775 4.320 -0.001 0.000 0.245 681 A C -0.582 177.097 177.584 0.158 0.000 1.072 681 A CA 0.177 52.276 52.037 0.102 0.000 0.761 681 A CB -0.456 18.580 19.000 0.059 0.000 1.004 681 A HN 1.097 nan 8.150 nan 0.000 0.499 682 F N 2.866 122.825 119.950 0.015 0.000 2.375 682 F HA 0.352 4.879 4.527 -0.001 0.000 0.361 682 F C 0.963 176.772 175.800 0.015 0.000 1.117 682 F CA -0.488 57.520 58.000 0.013 0.000 1.037 682 F CB 1.517 40.524 39.000 0.012 0.000 1.192 682 F HN 0.448 nan 8.300 nan 0.000 0.452 683 S N 4.074 119.542 115.700 -0.386 0.000 2.988 683 S HA -0.026 4.444 4.470 -0.001 0.000 0.237 683 S C 0.495 174.923 174.600 -0.287 0.000 0.989 683 S CA 0.060 58.088 58.200 -0.286 0.000 1.054 683 S CB -0.870 62.191 63.200 -0.232 0.000 0.818 683 S HN 0.485 nan 8.310 nan 0.000 0.526 684 V N 2.987 122.740 119.914 -0.268 0.000 2.655 684 V HA 0.206 4.326 4.120 -0.001 0.000 0.300 684 V C -2.328 173.740 176.094 -0.044 0.000 1.044 684 V CA -2.258 59.980 62.300 -0.103 0.000 1.095 684 V CB 0.499 32.385 31.823 0.106 0.000 0.952 684 V HN 0.122 nan 8.190 nan 0.000 0.485 685 P HA 0.082 nan 4.420 nan 0.000 0.260 685 P C -0.262 177.024 177.300 -0.023 0.000 1.172 685 P CA 0.351 63.433 63.100 -0.030 0.000 0.760 685 P CB 0.112 31.797 31.700 -0.026 0.000 0.773 686 S N 2.261 117.947 115.700 -0.023 0.000 2.580 686 S HA 0.359 4.829 4.470 -0.001 0.000 0.266 686 S C 0.331 174.910 174.600 -0.034 0.000 1.354 686 S CA -0.589 57.595 58.200 -0.026 0.000 1.008 686 S CB 0.278 63.468 63.200 -0.016 0.000 0.898 686 S HN 0.396 nan 8.310 nan 0.000 0.555 687 V N -1.675 118.211 119.914 -0.047 0.000 3.001 687 V HA 0.916 5.035 4.120 -0.001 0.000 0.314 687 V C -0.149 175.919 176.094 -0.044 0.000 1.099 687 V CA -0.695 61.575 62.300 -0.051 0.000 0.989 687 V CB 1.375 33.155 31.823 -0.072 0.000 1.040 687 V HN 1.163 nan 8.190 nan 0.000 0.434 688 T N -0.279 114.247 114.554 -0.046 0.000 2.932 688 T HA 0.842 5.192 4.350 -0.001 0.000 0.289 688 T C -0.746 173.903 174.700 -0.084 0.000 1.039 688 T CA -0.846 61.227 62.100 -0.045 0.000 1.024 688 T CB 1.851 70.698 68.868 -0.035 0.000 1.090 688 T HN 0.975 nan 8.240 nan 0.000 0.496 689 V N 1.982 121.828 119.914 -0.113 0.000 2.577 689 V HA 0.333 4.453 4.120 -0.001 0.000 0.294 689 V C -1.037 174.839 176.094 -0.362 0.000 1.052 689 V CA -1.110 61.029 62.300 -0.269 0.000 0.891 689 V CB 1.514 33.122 31.823 -0.357 0.000 1.017 689 V HN 0.963 nan 8.190 nan 0.000 0.436 690 N N 5.079 123.597 118.700 -0.303 0.000 2.420 690 N HA 0.441 5.180 4.740 -0.001 0.000 0.262 690 N C -0.966 174.343 175.510 -0.335 0.000 1.144 690 N CA -0.006 52.916 53.050 -0.214 0.000 0.952 690 N CB 0.452 38.869 38.487 -0.116 0.000 1.081 690 N HN 0.518 nan 8.380 nan 0.000 0.480 691 F N 1.447 121.381 119.950 -0.026 0.000 2.350 691 F HA 0.246 4.773 4.527 -0.000 0.000 0.365 691 F C 1.281 177.034 175.800 -0.078 0.000 1.122 691 F CA -0.637 57.339 58.000 -0.039 0.000 1.139 691 F CB 0.646 39.627 39.000 -0.032 0.000 1.220 691 F HN 0.376 nan 8.300 nan 0.000 0.499 692 T N 0.623 115.205 114.554 0.047 0.000 2.922 692 T HA 0.864 5.213 4.350 -0.001 0.000 0.281 692 T C -0.044 174.627 174.700 -0.049 0.000 1.005 692 T CA -0.939 61.150 62.100 -0.019 0.000 0.982 692 T CB 1.624 70.481 68.868 -0.018 0.000 1.158 692 T HN 0.545 nan 8.240 nan 0.000 0.566 693 A N 0.631 123.418 122.820 -0.054 0.000 2.279 693 A HA 0.508 4.828 4.320 -0.001 0.000 0.303 693 A C 0.222 177.840 177.584 0.056 0.000 1.108 693 A CA -0.636 51.416 52.037 0.025 0.000 0.830 693 A CB 0.085 19.108 19.000 0.039 0.000 1.106 693 A HN 0.945 nan 8.150 nan 0.000 0.493 694 D N 1.322 121.784 120.400 0.102 0.000 2.458 694 D HA 0.091 4.730 4.640 -0.001 0.000 0.243 694 D C -1.440 174.873 176.300 0.022 0.000 1.146 694 D CA -1.333 52.703 54.000 0.059 0.000 0.877 694 D CB 1.070 41.909 40.800 0.066 0.000 1.176 694 D HN 0.203 nan 8.370 nan 0.000 0.461 695 P HA 0.030 nan 4.420 nan 0.000 0.237 695 P C 0.492 177.782 177.300 -0.017 0.000 1.178 695 P CA 0.397 63.487 63.100 -0.017 0.000 0.766 695 P CB 0.270 31.959 31.700 -0.017 0.000 0.876 696 I N 2.440 123.009 120.570 -0.002 0.000 2.325 696 I HA 0.228 4.398 4.170 -0.001 0.000 0.291 696 I C -2.177 173.947 176.117 0.013 0.000 1.019 696 I CA -2.781 58.521 61.300 0.003 0.000 1.302 696 I CB 1.175 39.179 38.000 0.007 0.000 1.401 696 I HN -0.215 nan 8.210 nan 0.000 0.485 697 P HA 0.045 nan 4.420 nan 0.000 0.275 697 P C -0.938 176.391 177.300 0.048 0.000 1.228 697 P CA -0.290 62.836 63.100 0.044 0.000 0.786 697 P CB 0.660 32.429 31.700 0.115 0.000 0.927 698 D N 2.118 122.546 120.400 0.046 0.000 2.373 698 D HA 0.211 4.851 4.640 -0.001 0.000 0.227 698 D C 1.077 177.414 176.300 0.061 0.000 1.091 698 D CA -0.445 53.581 54.000 0.043 0.000 0.840 698 D CB 1.430 42.248 40.800 0.030 0.000 1.060 698 D HN 0.274 nan 8.370 nan 0.000 0.502 699 A N 3.703 126.561 122.820 0.063 0.000 1.971 699 A HA -0.189 4.131 4.320 -0.001 0.000 0.222 699 A C 1.967 179.596 177.584 0.075 0.000 1.182 699 A CA 2.158 54.240 52.037 0.076 0.000 0.649 699 A CB -0.713 18.320 19.000 0.055 0.000 0.818 699 A HN 0.675 nan 8.150 nan 0.000 0.458 700 G N -1.267 107.565 108.800 0.055 0.000 2.394 700 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.215 700 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.215 700 G C 1.756 176.687 174.900 0.052 0.000 1.165 700 G CA 0.908 46.037 45.100 0.049 0.000 0.784 700 G HN 0.547 nan 8.290 nan 0.000 0.535 701 R N 0.189 120.718 120.500 0.048 0.000 2.173 701 R HA 0.232 4.572 4.340 -0.001 0.000 0.208 701 R C 1.066 177.402 176.300 0.060 0.000 1.035 701 R CA 0.092 56.219 56.100 0.046 0.000 1.004 701 R CB 0.144 30.463 30.300 0.033 0.000 0.917 701 R HN 0.204 nan 8.270 nan 0.000 0.462 702 S N 0.172 115.915 115.700 0.072 0.000 2.593 702 S HA 0.288 4.758 4.470 -0.001 0.000 0.269 702 S C 0.050 174.732 174.600 0.136 0.000 1.334 702 S CA -0.511 57.735 58.200 0.077 0.000 1.015 702 S CB 1.461 64.723 63.200 0.103 0.000 0.912 702 S HN 0.333 nan 8.310 nan 0.000 0.541 703 S N 0.745 116.540 115.700 0.159 0.000 2.595 703 S HA 0.808 5.278 4.470 -0.001 0.000 0.281 703 S C -1.429 173.430 174.600 0.432 0.000 1.117 703 S CA -0.805 57.535 58.200 0.233 0.000 0.873 703 S CB 1.398 64.685 63.200 0.146 0.000 1.108 703 S HN 0.508 nan 8.310 nan 0.000 0.477 704 F N 0.889 120.963 119.950 0.206 0.000 2.557 704 F HA 0.714 5.241 4.527 -0.000 0.000 0.316 704 F C -0.731 175.129 175.800 0.100 0.000 1.141 704 F CA -0.150 57.983 58.000 0.221 0.000 0.922 704 F CB 2.044 41.157 39.000 0.189 0.000 1.194 704 F HN 0.792 nan 8.300 nan 0.000 0.443 705 T N 5.457 119.775 114.554 -0.393 0.000 2.900 705 T HA 0.649 4.998 4.350 -0.001 0.000 0.295 705 T C -1.331 173.054 174.700 -0.525 0.000 1.044 705 T CA -0.554 61.320 62.100 -0.376 0.000 0.995 705 T CB 1.739 70.530 68.868 -0.130 0.000 1.072 705 T HN 0.576 nan 8.240 nan 0.000 0.473 706 V N 1.376 121.069 119.914 -0.367 0.000 2.555 706 V HA 0.626 4.746 4.120 -0.001 0.000 0.302 706 V C 1.228 177.236 176.094 -0.143 0.000 1.038 706 V CA -0.127 62.005 62.300 -0.280 0.000 0.887 706 V CB 1.371 33.051 31.823 -0.238 0.000 0.991 706 V HN 0.970 nan 8.190 nan 0.000 0.434 707 S N 2.705 118.346 115.700 -0.098 0.000 2.368 707 S HA -0.064 4.406 4.470 -0.001 0.000 0.225 707 S C 0.983 175.564 174.600 -0.032 0.000 1.030 707 S CA 1.392 59.562 58.200 -0.051 0.000 0.999 707 S CB -0.277 62.907 63.200 -0.027 0.000 0.844 707 S HN 1.464 nan 8.310 nan 0.000 0.459 708 T N 1.158 115.699 114.554 -0.022 0.000 3.032 708 T HA 0.555 4.905 4.350 -0.001 0.000 0.312 708 T C -2.761 171.952 174.700 0.021 0.000 1.078 708 T CA -1.554 60.550 62.100 0.006 0.000 1.028 708 T CB 1.877 70.768 68.868 0.038 0.000 1.091 708 T HN -0.067 nan 8.240 nan 0.000 0.457 709 P HA 0.198 nan 4.420 nan 0.000 0.220 709 P C -0.387 176.995 177.300 0.137 0.000 1.152 709 P CA 0.694 63.827 63.100 0.055 0.000 0.812 709 P CB 0.235 31.958 31.700 0.039 0.000 0.792 710 D N 0.647 121.156 120.400 0.182 0.000 2.391 710 D HA 0.405 5.045 4.640 -0.001 0.000 0.245 710 D C 0.252 176.832 176.300 0.468 0.000 1.069 710 D CA -0.331 53.891 54.000 0.370 0.000 0.831 710 D CB 1.933 42.886 40.800 0.254 0.000 1.204 710 D HN 0.140 nan 8.370 nan 0.000 0.503 711 I N -2.021 118.802 120.570 0.421 0.000 3.074 711 I HA 0.504 4.674 4.170 -0.001 0.000 0.310 711 I C -1.200 174.850 176.117 -0.111 0.000 1.153 711 I CA -1.256 60.145 61.300 0.169 0.000 0.993 711 I CB 1.716 39.758 38.000 0.071 0.000 1.237 711 I HN -0.032 nan 8.210 nan 0.000 0.443 712 L N 3.062 123.969 121.223 -0.526 0.000 2.397 712 L HA 0.411 4.751 4.340 -0.001 0.000 0.271 712 L C 0.937 177.676 176.870 -0.218 0.000 1.148 712 L CA 0.337 54.852 54.840 -0.543 0.000 0.825 712 L CB 1.261 42.906 42.059 -0.690 0.000 1.117 712 L HN 0.845 nan 8.230 nan 0.000 0.456 713 A N 1.984 124.714 122.820 -0.150 0.000 3.019 713 A HA 0.149 4.468 4.320 -0.001 0.000 0.262 713 A C 0.653 178.189 177.584 -0.080 0.000 1.509 713 A CA 0.070 52.058 52.037 -0.082 0.000 1.159 713 A CB -1.148 17.819 19.000 -0.055 0.000 1.042 713 A HN 0.778 nan 8.150 nan 0.000 0.641 714 D N -1.807 118.537 120.400 -0.094 0.000 2.349 714 D HA 0.213 4.852 4.640 -0.001 0.000 0.214 714 D C 1.158 177.446 176.300 -0.020 0.000 1.063 714 D CA 0.639 54.606 54.000 -0.054 0.000 0.847 714 D CB -0.316 40.455 40.800 -0.049 0.000 0.933 714 D HN 0.669 nan 8.370 nan 0.000 0.513 715 G N -0.689 108.098 108.800 -0.021 0.000 2.148 715 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.254 715 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.254 715 G C 0.885 175.788 174.900 0.004 0.000 0.981 715 G CA 0.961 46.059 45.100 -0.004 0.000 0.670 715 G HN 0.443 nan 8.290 nan 0.000 0.528 716 T N -0.892 113.662 114.554 -0.001 0.000 3.176 716 T HA 0.349 4.699 4.350 -0.001 0.000 0.259 716 T C 1.203 175.908 174.700 0.009 0.000 0.978 716 T CA 0.558 62.664 62.100 0.011 0.000 1.050 716 T CB 0.127 69.009 68.868 0.023 0.000 1.136 716 T HN 0.419 nan 8.240 nan 0.000 0.465 717 M N 3.998 123.592 119.600 -0.009 0.000 2.238 717 M HA 0.300 4.779 4.480 -0.001 0.000 0.350 717 M C -0.188 176.114 176.300 0.003 0.000 1.321 717 M CA 0.089 55.385 55.300 -0.007 0.000 1.097 717 M CB 0.307 32.874 32.600 -0.055 0.000 1.713 717 M HN 0.356 nan 8.290 nan 0.000 0.455 718 S N 3.352 119.064 115.700 0.020 0.000 2.638 718 S HA 0.715 5.184 4.470 -0.001 0.000 0.302 718 S C -0.749 173.868 174.600 0.029 0.000 1.096 718 S CA -0.890 57.325 58.200 0.025 0.000 0.953 718 S CB 2.039 65.256 63.200 0.028 0.000 1.107 718 S HN 0.749 nan 8.310 nan 0.000 0.503 719 S N 0.390 116.104 115.700 0.022 0.000 2.500 719 S HA 0.648 5.118 4.470 -0.001 0.000 0.301 719 S C -0.710 173.886 174.600 -0.006 0.000 1.092 719 S CA -0.477 57.728 58.200 0.008 0.000 1.030 719 S CB 1.193 64.393 63.200 0.001 0.000 1.031 719 S HN 0.806 nan 8.310 nan 0.000 0.483 720 T N 5.344 119.888 114.554 -0.017 0.000 2.806 720 T HA 0.438 4.787 4.350 -0.001 0.000 0.290 720 T C -0.351 174.303 174.700 -0.076 0.000 0.966 720 T CA -0.357 61.733 62.100 -0.016 0.000 1.060 720 T CB 0.278 69.148 68.868 0.003 0.000 0.927 720 T HN 0.510 nan 8.240 nan 0.000 0.485 721 L N 2.664 123.843 121.223 -0.073 0.000 2.289 721 L HA 0.618 4.958 4.340 -0.001 0.000 0.285 721 L C 0.481 177.336 176.870 -0.026 0.000 1.049 721 L CA -0.673 54.047 54.840 -0.201 0.000 0.804 721 L CB 1.452 43.347 42.059 -0.272 0.000 1.195 721 L HN 0.543 nan 8.230 nan 0.000 0.428 722 S N 3.360 119.022 115.700 -0.064 0.000 2.733 722 S HA 0.484 4.953 4.470 -0.001 0.000 0.307 722 S C -1.070 173.772 174.600 0.403 0.000 1.127 722 S CA -0.489 57.812 58.200 0.167 0.000 1.097 722 S CB 0.509 63.750 63.200 0.068 0.000 1.003 722 S HN 0.375 nan 8.310 nan 0.000 0.477 723 F N 6.121 126.365 119.950 0.490 0.000 2.404 723 F HA 0.662 5.189 4.527 -0.000 0.000 0.354 723 F C -0.816 175.286 175.800 0.504 0.000 1.122 723 F CA -1.063 57.292 58.000 0.592 0.000 1.080 723 F CB 1.356 40.745 39.000 0.649 0.000 1.131 723 F HN 0.284 nan 8.300 nan 0.000 0.471 724 V N 8.574 128.424 119.914 -0.108 0.000 2.289 724 V HA 0.328 4.448 4.120 -0.001 0.000 0.272 724 V C -2.345 173.499 176.094 -0.416 0.000 1.026 724 V CA -1.575 60.668 62.300 -0.095 0.000 0.807 724 V CB 0.868 32.745 31.823 0.091 0.000 1.044 724 V HN 0.589 nan 8.190 nan 0.000 0.443 725 P HA 0.360 nan 4.420 nan 0.000 0.287 725 P C -0.703 176.491 177.300 -0.176 0.000 1.294 725 P CA -0.107 62.675 63.100 -0.531 0.000 0.776 725 P CB 1.837 33.196 31.700 -0.567 0.000 0.889 726 V N 3.876 123.758 119.914 -0.053 0.000 2.628 726 V HA 0.279 4.398 4.120 -0.001 0.000 0.306 726 V C 0.482 176.587 176.094 0.018 0.000 1.045 726 V CA -0.595 61.720 62.300 0.024 0.000 0.905 726 V CB 1.880 33.740 31.823 0.062 0.000 0.997 726 V HN 0.568 nan 8.190 nan 0.000 0.436 727 D N 2.885 123.306 120.400 0.036 0.000 2.447 727 D HA 0.132 4.772 4.640 -0.001 0.000 0.265 727 D C 1.043 177.350 176.300 0.012 0.000 1.250 727 D CA -0.604 53.415 54.000 0.032 0.000 1.046 727 D CB 0.568 41.407 40.800 0.065 0.000 1.095 727 D HN 0.594 nan 8.370 nan 0.000 0.555 728 K N -0.761 119.645 120.400 0.009 0.000 2.515 728 K HA -0.059 4.261 4.320 -0.001 0.000 0.196 728 K C 0.256 176.832 176.600 -0.040 0.000 1.038 728 K CA 0.771 57.055 56.287 -0.005 0.000 0.967 728 K CB -0.249 32.254 32.500 0.005 0.000 0.780 728 K HN 0.246 nan 8.250 nan 0.000 0.483 729 N N 0.302 118.951 118.700 -0.085 0.000 2.254 729 N HA 0.051 4.790 4.740 -0.001 0.000 0.190 729 N C 0.670 175.999 175.510 -0.302 0.000 1.107 729 N CA 0.861 53.785 53.050 -0.210 0.000 0.869 729 N CB 1.210 39.522 38.487 -0.291 0.000 0.983 729 N HN 0.495 nan 8.380 nan 0.000 0.487 730 G N 0.837 109.535 108.800 -0.169 0.000 2.141 730 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.231 730 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.231 730 G C -0.395 174.487 174.900 -0.031 0.000 0.984 730 G CA -0.248 44.794 45.100 -0.095 0.000 0.660 730 G HN 0.518 nan 8.290 nan 0.000 0.525 731 H N -0.735 118.372 119.070 0.061 0.000 2.548 731 H HA 0.495 5.050 4.556 -0.001 0.000 0.331 731 H C 0.286 175.680 175.328 0.110 0.000 1.093 731 H CA -0.621 55.480 56.048 0.087 0.000 1.367 731 H CB 1.000 30.801 29.762 0.066 0.000 1.455 731 H HN 0.243 nan 8.280 nan 0.000 0.519 732 F N 3.624 123.664 119.950 0.151 0.000 2.484 732 F HA 0.241 4.768 4.527 -0.000 0.000 0.360 732 F C -0.632 175.224 175.800 0.093 0.000 1.101 732 F CA -0.634 57.415 58.000 0.081 0.000 1.251 732 F CB 0.220 39.248 39.000 0.048 0.000 1.132 732 F HN 0.376 nan 8.300 nan 0.000 0.570 733 I N 5.748 125.823 120.570 -0.826 0.000 2.304 733 I HA 0.203 4.373 4.170 -0.001 0.000 0.291 733 I C 0.261 175.908 176.117 -0.783 0.000 1.018 733 I CA -0.075 60.871 61.300 -0.590 0.000 1.260 733 I CB 0.990 38.814 38.000 -0.294 0.000 1.390 733 I HN 0.568 nan 8.210 nan 0.000 0.475 734 S N 3.581 119.067 115.700 -0.357 0.000 2.730 734 S HA 0.601 5.071 4.470 -0.001 0.000 0.284 734 S C 0.913 175.551 174.600 0.063 0.000 1.153 734 S CA 0.156 58.321 58.200 -0.059 0.000 0.995 734 S CB 1.337 64.605 63.200 0.114 0.000 1.058 734 S HN 1.027 nan 8.310 nan 0.000 0.552 735 G N 1.688 110.572 108.800 0.140 0.000 2.390 735 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.299 735 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.299 735 G C 0.004 174.966 174.900 0.104 0.000 1.002 735 G CA 0.742 45.914 45.100 0.119 0.000 0.979 735 G HN 0.627 nan 8.290 nan 0.000 0.513 736 M N 0.147 119.846 119.600 0.166 0.000 2.238 736 M HA 0.268 4.748 4.480 -0.001 0.000 0.350 736 M C 0.272 176.560 176.300 -0.019 0.000 1.321 736 M CA 0.216 55.513 55.300 -0.005 0.000 1.097 736 M CB 0.362 32.814 32.600 -0.246 0.000 1.713 736 M HN 0.239 nan 8.290 nan 0.000 0.455 737 Q N 2.595 122.368 119.800 -0.045 0.000 2.301 737 Q HA 0.460 4.799 4.340 -0.001 0.000 0.267 737 Q C 0.355 176.305 176.000 -0.082 0.000 1.035 737 Q CA 0.292 56.068 55.803 -0.046 0.000 0.856 737 Q CB 1.850 30.571 28.738 -0.028 0.000 1.337 737 Q HN 1.028 nan 8.270 nan 0.000 0.450 738 G N 1.098 109.846 108.800 -0.087 0.000 2.246 738 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.273 738 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.273 738 G C -0.576 174.228 174.900 -0.160 0.000 1.055 738 G CA 0.505 45.541 45.100 -0.107 0.000 0.851 738 G HN 0.359 nan 8.290 nan 0.000 0.500 739 L N 1.207 122.304 121.223 -0.210 0.000 2.295 739 L HA 0.887 5.227 4.340 -0.001 0.000 0.285 739 L C 0.242 176.864 176.870 -0.413 0.000 1.035 739 L CA -0.130 54.513 54.840 -0.327 0.000 0.806 739 L CB 1.891 43.718 42.059 -0.388 0.000 1.214 739 L HN 0.845 nan 8.230 nan 0.000 0.426 740 S N 2.895 118.292 115.700 -0.504 0.000 2.638 740 S HA 0.727 5.196 4.470 -0.001 0.000 0.274 740 S C -1.207 173.039 174.600 -0.589 0.000 1.157 740 S CA -0.693 57.191 58.200 -0.526 0.000 0.826 740 S CB 1.169 64.213 63.200 -0.260 0.000 1.139 740 S HN 0.303 nan 8.310 nan 0.000 0.474 741 F N 1.930 121.791 119.950 -0.149 0.000 2.382 741 F HA 0.505 5.032 4.527 -0.001 0.000 0.361 741 F C 1.054 176.792 175.800 -0.104 0.000 1.109 741 F CA -0.764 57.137 58.000 -0.165 0.000 1.031 741 F CB 1.445 40.408 39.000 -0.061 0.000 1.234 741 F HN 0.834 nan 8.300 nan 0.000 0.445 742 T N 0.867 115.452 114.554 0.053 0.000 2.868 742 T HA 0.587 4.937 4.350 -0.001 0.000 0.292 742 T C -0.454 174.272 174.700 0.044 0.000 1.028 742 T CA -0.672 61.440 62.100 0.020 0.000 1.059 742 T CB 1.325 70.180 68.868 -0.022 0.000 0.991 742 T HN 0.663 nan 8.240 nan 0.000 0.531 743 Q N 1.233 121.053 119.800 0.033 0.000 2.305 743 Q HA 0.523 4.863 4.340 -0.001 0.000 0.271 743 Q C -1.529 174.482 176.000 0.018 0.000 1.046 743 Q CA -1.070 54.754 55.803 0.035 0.000 0.798 743 Q CB 1.638 30.402 28.738 0.044 0.000 1.286 743 Q HN 0.591 nan 8.270 nan 0.000 0.435 744 N N 1.356 120.066 118.700 0.016 0.000 2.491 744 N HA 0.645 5.385 4.740 -0.001 0.000 0.274 744 N C -0.739 174.774 175.510 0.005 0.000 1.023 744 N CA 0.301 53.355 53.050 0.008 0.000 0.902 744 N CB 1.926 40.416 38.487 0.005 0.000 1.267 744 N HN 1.030 nan 8.380 nan 0.000 0.503 745 G N 0.100 108.900 108.800 0.001 0.000 2.292 745 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.194 745 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.194 745 G C -1.264 173.631 174.900 -0.008 0.000 1.329 745 G CA -0.504 44.592 45.100 -0.006 0.000 1.100 745 G HN 0.383 nan 8.290 nan 0.000 0.470 746 V N 3.844 123.750 119.914 -0.014 0.000 2.843 746 V HA 0.514 4.633 4.120 -0.001 0.000 0.305 746 V C -1.485 174.606 176.094 -0.006 0.000 1.065 746 V CA -0.911 61.380 62.300 -0.015 0.000 1.116 746 V CB 0.961 32.768 31.823 -0.027 0.000 0.968 746 V HN 0.664 nan 8.190 nan 0.000 0.487 747 P HA 0.174 nan 4.420 nan 0.000 0.265 747 P C -0.827 176.477 177.300 0.006 0.000 1.193 747 P CA 0.379 63.481 63.100 0.003 0.000 0.765 747 P CB 1.121 32.822 31.700 0.002 0.000 0.823 748 V N 2.525 122.448 119.914 0.015 0.000 3.114 748 V HA 0.342 4.462 4.120 -0.001 0.000 0.308 748 V C -0.413 175.699 176.094 0.030 0.000 1.168 748 V CA -0.606 61.706 62.300 0.021 0.000 1.015 748 V CB 2.724 34.562 31.823 0.025 0.000 1.050 748 V HN 0.477 nan 8.190 nan 0.000 0.433 749 S N 4.162 119.882 115.700 0.033 0.000 2.422 749 S HA 0.632 5.102 4.470 -0.001 0.000 0.308 749 S C -0.537 174.098 174.600 0.059 0.000 1.097 749 S CA -0.236 57.989 58.200 0.041 0.000 1.099 749 S CB 0.426 63.646 63.200 0.033 0.000 0.976 749 S HN 0.445 nan 8.310 nan 0.000 0.471 750 I N 3.340 123.956 120.570 0.077 0.000 2.339 750 I HA 0.262 4.431 4.170 -0.001 0.000 0.290 750 I C 0.846 177.030 176.117 0.112 0.000 0.994 750 I CA -0.471 60.899 61.300 0.116 0.000 1.191 750 I CB 1.594 39.696 38.000 0.170 0.000 1.343 750 I HN 0.598 nan 8.210 nan 0.000 0.458 751 S N 6.950 122.720 115.700 0.116 0.000 2.587 751 S HA 0.352 4.822 4.470 -0.001 0.000 0.260 751 S C -2.354 172.316 174.600 0.117 0.000 1.353 751 S CA -0.925 57.336 58.200 0.101 0.000 0.995 751 S CB 0.147 63.406 63.200 0.099 0.000 0.912 751 S HN 0.323 nan 8.310 nan 0.000 0.568 752 P HA 0.268 nan 4.420 nan 0.000 0.269 752 P C -0.307 177.063 177.300 0.115 0.000 1.215 752 P CA -0.471 62.675 63.100 0.077 0.000 0.780 752 P CB 0.268 32.002 31.700 0.057 0.000 0.898 753 I N 0.814 121.444 120.570 0.099 0.000 2.472 753 I HA 0.239 4.409 4.170 -0.001 0.000 0.290 753 I C -0.554 175.664 176.117 0.168 0.000 1.016 753 I CA 0.036 61.434 61.300 0.163 0.000 1.348 753 I CB 0.857 38.890 38.000 0.055 0.000 1.417 753 I HN 0.193 nan 8.210 nan 0.000 0.521 754 T N 6.482 121.164 114.554 0.212 0.000 2.792 754 T HA 0.215 4.564 4.350 -0.001 0.000 0.280 754 T C -0.576 174.223 174.700 0.165 0.000 0.990 754 T CA -0.392 61.804 62.100 0.161 0.000 0.960 754 T CB 1.073 70.010 68.868 0.115 0.000 0.939 754 T HN 0.655 nan 8.240 nan 0.000 0.439 755 E N 3.111 123.377 120.200 0.110 0.000 2.338 755 E HA 0.206 4.556 4.350 -0.001 0.000 0.272 755 E C -0.256 176.260 176.600 -0.140 0.000 1.029 755 E CA -0.490 55.839 56.400 -0.118 0.000 0.872 755 E CB 0.540 30.206 29.700 -0.056 0.000 1.015 755 E HN 0.396 nan 8.360 nan 0.000 0.417 756 Q N 3.218 122.872 119.800 -0.242 0.000 2.712 756 Q HA 0.278 4.617 4.340 -0.001 0.000 0.267 756 Q C -1.893 174.015 176.000 -0.155 0.000 1.062 756 Q CA -1.857 53.863 55.803 -0.137 0.000 0.888 756 Q CB 0.670 29.346 28.738 -0.103 0.000 1.374 756 Q HN 0.457 nan 8.270 nan 0.000 0.498 757 P HA -0.024 nan 4.420 nan 0.000 0.231 757 P C 0.114 177.084 177.300 -0.550 0.000 1.168 757 P CA 1.034 64.018 63.100 -0.193 0.000 0.779 757 P CB 0.332 31.945 31.700 -0.144 0.000 0.844 758 D N -1.977 118.042 120.400 -0.635 0.000 2.562 758 D HA 0.109 4.749 4.640 -0.001 0.000 0.246 758 D C 0.039 175.985 176.300 -0.590 0.000 1.347 758 D CA -0.303 53.060 54.000 -1.062 0.000 0.800 758 D CB -0.033 40.437 40.800 -0.550 0.000 1.111 758 D HN 0.138 nan 8.370 nan 0.000 0.508 759 S N -1.427 114.160 115.700 -0.187 0.000 2.656 759 S HA 0.572 5.042 4.470 -0.001 0.000 0.265 759 S C -2.010 172.621 174.600 0.052 0.000 1.132 759 S CA -0.977 57.309 58.200 0.144 0.000 0.819 759 S CB 0.825 64.085 63.200 0.101 0.000 1.119 759 S HN -0.003 nan 8.310 nan 0.000 0.476 760 Y N 1.140 121.635 120.300 0.326 0.000 2.338 760 Y HA 0.644 5.194 4.550 -0.000 0.000 0.333 760 Y C 0.677 176.829 175.900 0.420 0.000 0.968 760 Y CA -0.214 58.103 58.100 0.363 0.000 1.123 760 Y CB 2.261 40.989 38.460 0.446 0.000 1.165 760 Y HN 1.020 nan 8.280 nan 0.000 0.452 761 T N -0.124 114.681 114.554 0.419 0.000 2.949 761 T HA 1.011 5.361 4.350 -0.001 0.000 0.287 761 T C -0.400 174.526 174.700 0.377 0.000 1.034 761 T CA -0.703 61.610 62.100 0.354 0.000 1.018 761 T CB 2.211 71.196 68.868 0.196 0.000 1.135 761 T HN 0.943 nan 8.240 nan 0.000 0.532 762 A N 0.730 123.729 122.820 0.298 0.000 2.567 762 A HA 0.758 5.078 4.320 -0.001 0.000 0.291 762 A C -0.249 177.429 177.584 0.157 0.000 1.048 762 A CA -0.628 51.573 52.037 0.273 0.000 0.661 762 A CB 0.789 20.070 19.000 0.468 0.000 1.288 762 A HN 1.538 nan 8.150 nan 0.000 0.424 763 T N -1.803 112.828 114.554 0.128 0.000 2.930 763 T HA 0.809 5.158 4.350 -0.001 0.000 0.290 763 T C -0.794 173.952 174.700 0.076 0.000 1.052 763 T CA -0.482 61.665 62.100 0.079 0.000 1.017 763 T CB 1.446 70.352 68.868 0.063 0.000 1.137 763 T HN 2.150 nan 8.240 nan 0.000 0.511 764 V N 1.680 121.624 119.914 0.050 0.000 2.760 764 V HA 0.820 4.940 4.120 -0.001 0.000 0.309 764 V C -0.837 175.277 176.094 0.033 0.000 1.077 764 V CA -0.416 61.912 62.300 0.047 0.000 0.910 764 V CB 1.510 33.358 31.823 0.042 0.000 1.008 764 V HN 1.312 nan 8.190 nan 0.000 0.424 765 V N 2.978 122.910 119.914 0.031 0.000 3.167 765 V HA 1.150 5.270 4.120 -0.001 0.000 0.310 765 V C -0.038 176.065 176.094 0.014 0.000 1.207 765 V CA -0.130 62.181 62.300 0.018 0.000 1.059 765 V CB 1.480 33.313 31.823 0.017 0.000 1.079 765 V HN 1.671 nan 8.190 nan 0.000 0.446 766 G N -0.056 108.746 108.800 0.003 0.000 2.703 766 G HA2 0.489 4.449 3.960 -0.001 0.000 0.294 766 G HA3 0.489 4.449 3.960 -0.001 0.000 0.294 766 G C -0.943 173.950 174.900 -0.011 0.000 1.451 766 G CA -0.500 44.600 45.100 -0.001 0.000 0.869 766 G HN 0.673 nan 8.290 nan 0.000 0.516 767 N N -0.238 118.456 118.700 -0.010 0.000 2.200 767 N HA 0.185 4.925 4.740 -0.001 0.000 0.224 767 N C -0.215 175.285 175.510 -0.017 0.000 1.179 767 N CA 0.020 53.062 53.050 -0.014 0.000 0.877 767 N CB 1.265 39.749 38.487 -0.006 0.000 1.072 767 N HN 0.314 nan 8.380 nan 0.000 0.519 768 S N 0.392 116.080 115.700 -0.020 0.000 2.532 768 S HA 0.366 4.835 4.470 -0.001 0.000 0.299 768 S C 0.198 174.776 174.600 -0.038 0.000 1.105 768 S CA -0.613 57.572 58.200 -0.024 0.000 1.018 768 S CB 2.785 65.974 63.200 -0.019 0.000 1.021 768 S HN -0.173 nan 8.310 nan 0.000 0.483 769 V N 3.095 122.981 119.914 -0.045 0.000 2.655 769 V HA 0.629 4.749 4.120 -0.001 0.000 0.300 769 V C 1.024 177.063 176.094 -0.092 0.000 1.044 769 V CA 1.166 63.422 62.300 -0.074 0.000 1.095 769 V CB 0.244 32.029 31.823 -0.065 0.000 0.952 769 V HN 1.235 nan 8.190 nan 0.000 0.485 770 G N 4.447 113.164 108.800 -0.139 0.000 2.362 770 G HA2 0.143 4.103 3.960 -0.001 0.000 0.288 770 G HA3 0.143 4.103 3.960 -0.001 0.000 0.288 770 G C -1.769 173.055 174.900 -0.127 0.000 1.305 770 G CA -0.781 44.241 45.100 -0.130 0.000 0.910 770 G HN 0.533 nan 8.290 nan 0.000 0.518 771 D N -0.940 119.406 120.400 -0.090 0.000 2.326 771 D HA 0.708 5.348 4.640 -0.001 0.000 0.251 771 D C -0.533 175.749 176.300 -0.030 0.000 1.023 771 D CA -0.184 53.779 54.000 -0.062 0.000 0.966 771 D CB 2.182 42.950 40.800 -0.052 0.000 1.156 771 D HN 0.839 nan 8.370 nan 0.000 0.494 772 V N 0.411 120.318 119.914 -0.011 0.000 2.852 772 V HA 0.430 4.550 4.120 -0.001 0.000 0.300 772 V C -1.269 174.837 176.094 0.020 0.000 1.205 772 V CA -0.518 61.785 62.300 0.005 0.000 0.940 772 V CB 2.076 33.905 31.823 0.010 0.000 1.047 772 V HN 0.751 nan 8.190 nan 0.000 0.429 773 T N 5.760 120.330 114.554 0.026 0.000 2.779 773 T HA 0.723 5.073 4.350 -0.001 0.000 0.280 773 T C -0.627 174.108 174.700 0.058 0.000 0.987 773 T CA -0.649 61.477 62.100 0.043 0.000 0.966 773 T CB 1.147 70.035 68.868 0.035 0.000 0.933 773 T HN 0.496 nan 8.240 nan 0.000 0.442 774 I N 3.873 124.503 120.570 0.100 0.000 2.377 774 I HA 0.509 4.678 4.170 -0.001 0.000 0.293 774 I C 0.591 176.776 176.117 0.114 0.000 0.987 774 I CA -0.447 60.927 61.300 0.123 0.000 1.185 774 I CB 1.320 39.428 38.000 0.180 0.000 1.341 774 I HN 0.975 nan 8.210 nan 0.000 0.455 775 T N 5.552 120.079 114.554 -0.045 0.000 2.916 775 T HA 0.588 4.938 4.350 -0.001 0.000 0.298 775 T C -2.959 171.527 174.700 -0.356 0.000 1.031 775 T CA -1.967 60.003 62.100 -0.216 0.000 0.993 775 T CB 2.500 71.308 68.868 -0.099 0.000 1.045 775 T HN 0.300 nan 8.240 nan 0.000 0.454 776 P HA 0.236 nan 4.420 nan 0.000 0.276 776 P C -1.056 175.966 177.300 -0.464 0.000 1.230 776 P CA -0.172 62.526 63.100 -0.670 0.000 0.776 776 P CB 0.681 31.555 31.700 -1.378 0.000 0.888 777 Q N 2.149 121.706 119.800 -0.405 0.000 2.292 777 Q HA 0.396 4.736 4.340 -0.001 0.000 0.270 777 Q C -1.646 174.187 176.000 -0.277 0.000 1.024 777 Q CA -0.775 54.863 55.803 -0.275 0.000 0.768 777 Q CB 1.861 30.485 28.738 -0.189 0.000 1.250 777 Q HN 0.174 nan 8.270 nan 0.000 0.447 778 V N 4.281 124.077 119.914 -0.197 0.000 2.239 778 V HA 0.130 4.250 4.120 -0.001 0.000 0.267 778 V C -0.685 175.344 176.094 -0.108 0.000 1.056 778 V CA -0.602 61.607 62.300 -0.152 0.000 0.830 778 V CB 0.678 32.448 31.823 -0.088 0.000 1.090 778 V HN 0.893 nan 8.190 nan 0.000 0.459 779 D N 2.955 123.287 120.400 -0.113 0.000 4.755 779 D HA -0.203 4.437 4.640 -0.001 0.000 0.197 779 D C 1.174 177.436 176.300 -0.064 0.000 1.031 779 D CA 1.948 55.898 54.000 -0.083 0.000 1.058 779 D CB -0.107 40.650 40.800 -0.072 0.000 0.992 779 D HN 0.892 nan 8.370 nan 0.000 0.549 780 T N -0.373 114.145 114.554 -0.059 0.000 9.189 780 T HA -0.287 4.063 4.350 -0.001 0.000 0.327 780 T C 0.042 174.715 174.700 -0.045 0.000 1.987 780 T CA 1.026 63.099 62.100 -0.045 0.000 3.270 780 T CB -0.880 67.967 68.868 -0.035 0.000 1.870 780 T HN 0.341 nan 8.240 nan 0.000 0.772 781 L N 2.126 123.317 121.223 -0.053 0.000 2.287 781 L HA 0.714 5.053 4.340 -0.001 0.000 0.287 781 L C -0.639 176.188 176.870 -0.072 0.000 1.022 781 L CA -0.379 54.431 54.840 -0.049 0.000 0.814 781 L CB 1.001 43.039 42.059 -0.035 0.000 1.217 781 L HN 0.339 nan 8.230 nan 0.000 0.420 782 I N 6.278 126.810 120.570 -0.064 0.000 2.390 782 I HA 0.221 4.391 4.170 -0.001 0.000 0.283 782 I C -0.111 175.966 176.117 -0.067 0.000 1.016 782 I CA -0.374 60.876 61.300 -0.083 0.000 1.151 782 I CB 1.112 39.071 38.000 -0.068 0.000 1.293 782 I HN 0.448 nan 8.210 nan 0.000 0.458 783 L N 6.193 127.364 121.223 -0.087 0.000 2.544 783 L HA 0.044 4.384 4.340 -0.001 0.000 0.240 783 L C 1.903 178.752 176.870 -0.036 0.000 1.421 783 L CA -0.105 54.710 54.840 -0.042 0.000 1.206 783 L CB -0.651 41.397 42.059 -0.018 0.000 1.463 783 L HN 0.767 nan 8.230 nan 0.000 0.437 784 S N -0.699 114.986 115.700 -0.025 0.000 2.402 784 S HA -0.244 4.226 4.470 -0.001 0.000 0.233 784 S C 1.962 176.573 174.600 0.018 0.000 1.030 784 S CA 1.797 59.992 58.200 -0.009 0.000 1.003 784 S CB -0.652 62.544 63.200 -0.006 0.000 0.813 784 S HN 0.716 nan 8.310 nan 0.000 0.477 785 T N -0.429 114.142 114.554 0.029 0.000 3.155 785 T HA 0.221 4.571 4.350 -0.001 0.000 0.264 785 T C 1.414 176.159 174.700 0.076 0.000 1.160 785 T CA 0.636 62.764 62.100 0.047 0.000 1.075 785 T CB -0.497 68.398 68.868 0.046 0.000 0.921 785 T HN 0.477 nan 8.240 nan 0.000 0.533 786 L N 0.433 121.709 121.223 0.087 0.000 2.638 786 L HA 0.234 4.573 4.340 -0.001 0.000 0.232 786 L C 1.314 178.315 176.870 0.218 0.000 1.099 786 L CA -0.375 54.562 54.840 0.163 0.000 0.883 786 L CB -0.282 41.886 42.059 0.183 0.000 1.136 786 L HN 0.483 nan 8.230 nan 0.000 0.492 787 Q N 1.971 121.846 119.800 0.125 0.000 2.310 787 Q HA -0.002 4.338 4.340 -0.001 0.000 0.315 787 Q C -0.712 175.399 176.000 0.185 0.000 1.081 787 Q CA 0.754 56.643 55.803 0.145 0.000 0.981 787 Q CB 0.594 29.371 28.738 0.066 0.000 1.184 787 Q HN -0.011 nan 8.270 nan 0.000 0.389 788 K N 2.592 123.127 120.400 0.224 0.000 2.375 788 K HA 0.384 4.703 4.320 -0.001 0.000 0.249 788 K C -1.048 175.593 176.600 0.070 0.000 0.942 788 K CA -0.865 55.487 56.287 0.109 0.000 0.806 788 K CB 2.281 34.782 32.500 0.001 0.000 1.227 788 K HN 0.654 nan 8.250 nan 0.000 0.430 789 K N 2.295 122.716 120.400 0.035 0.000 2.110 789 K HA 0.531 4.851 4.320 -0.001 0.000 0.263 789 K C -0.717 175.896 176.600 0.022 0.000 0.975 789 K CA -0.489 55.815 56.287 0.029 0.000 0.895 789 K CB 0.829 33.344 32.500 0.025 0.000 1.060 789 K HN 0.503 nan 8.250 nan 0.000 0.448 790 I N 1.931 122.517 120.570 0.026 0.000 2.533 790 I HA 0.176 4.346 4.170 -0.001 0.000 0.290 790 I C -0.910 175.230 176.117 0.038 0.000 1.056 790 I CA -0.725 60.599 61.300 0.039 0.000 1.057 790 I CB 2.422 40.440 38.000 0.029 0.000 1.240 790 I HN 0.528 nan 8.210 nan 0.000 0.423 791 S N 6.506 122.256 115.700 0.083 0.000 2.456 791 S HA 0.610 5.080 4.470 -0.001 0.000 0.316 791 S C -0.564 174.083 174.600 0.079 0.000 1.089 791 S CA -0.532 57.676 58.200 0.013 0.000 1.101 791 S CB 1.130 64.337 63.200 0.012 0.000 0.995 791 S HN 0.285 nan 8.310 nan 0.000 0.468 792 L N 4.248 125.434 121.223 -0.061 0.000 2.265 792 L HA 0.535 4.875 4.340 -0.001 0.000 0.289 792 L C -0.647 176.172 176.870 -0.084 0.000 1.033 792 L CA -0.157 54.689 54.840 0.010 0.000 0.814 792 L CB 0.154 42.199 42.059 -0.025 0.000 1.203 792 L HN 0.498 nan 8.230 nan 0.000 0.423 793 F N 3.650 123.595 119.950 -0.008 0.000 2.408 793 F HA 0.568 5.095 4.527 -0.000 0.000 0.325 793 F C -1.817 173.940 175.800 -0.071 0.000 1.082 793 F CA -2.334 55.673 58.000 0.011 0.000 1.032 793 F CB 0.382 39.480 39.000 0.164 0.000 1.259 793 F HN 0.299 nan 8.300 nan 0.000 0.503 794 P HA 0.143 nan 4.420 nan 0.000 0.275 794 P C -0.955 176.337 177.300 -0.013 0.000 1.227 794 P CA -0.296 62.833 63.100 0.048 0.000 0.781 794 P CB 0.608 32.349 31.700 0.068 0.000 0.906 795 V N 4.629 124.482 119.914 -0.102 0.000 2.521 795 V HA 0.108 4.227 4.120 -0.001 0.000 0.286 795 V C -1.880 174.139 176.094 -0.126 0.000 1.034 795 V CA -1.367 60.782 62.300 -0.252 0.000 1.045 795 V CB -0.493 31.191 31.823 -0.232 0.000 0.974 795 V HN 0.550 nan 8.190 nan 0.000 0.480 796 P HA 0.160 nan 4.420 nan 0.000 0.264 796 P C -0.145 177.223 177.300 0.113 0.000 1.183 796 P CA 0.512 63.688 63.100 0.128 0.000 0.763 796 P CB 0.389 32.286 31.700 0.328 0.000 0.807 797 T N 2.535 117.136 114.554 0.079 0.000 3.041 797 T HA 0.363 4.713 4.350 -0.001 0.000 0.321 797 T C -1.315 173.409 174.700 0.039 0.000 1.184 797 T CA -0.726 61.416 62.100 0.069 0.000 1.050 797 T CB 0.400 69.308 68.868 0.068 0.000 1.159 797 T HN 0.048 nan 8.240 nan 0.000 0.469 798 L N 5.415 126.667 121.223 0.048 0.000 2.342 798 L HA 0.374 4.714 4.340 -0.001 0.000 0.285 798 L C 1.787 178.683 176.870 0.043 0.000 1.095 798 L CA 0.586 55.456 54.840 0.051 0.000 0.843 798 L CB 0.859 42.973 42.059 0.091 0.000 1.201 798 L HN 0.989 nan 8.230 nan 0.000 0.445 799 T N 0.045 114.617 114.554 0.030 0.000 3.081 799 T HA 0.571 4.920 4.350 -0.001 0.000 0.250 799 T C 0.673 175.365 174.700 -0.013 0.000 1.100 799 T CA 0.205 62.315 62.100 0.016 0.000 1.038 799 T CB 0.083 68.964 68.868 0.022 0.000 0.962 799 T HN 0.704 nan 8.240 nan 0.000 0.516 800 G N 0.479 109.254 108.800 -0.041 0.000 2.325 800 G HA2 0.455 4.414 3.960 -0.001 0.000 0.297 800 G HA3 0.455 4.414 3.960 -0.001 0.000 0.297 800 G C -2.106 172.693 174.900 -0.169 0.000 1.448 800 G CA -1.163 43.879 45.100 -0.096 0.000 0.838 800 G HN 0.306 nan 8.290 nan 0.000 0.579 801 I N 0.892 121.303 120.570 -0.264 0.000 2.410 801 I HA 0.375 4.544 4.170 -0.001 0.000 0.286 801 I C -0.139 175.717 176.117 -0.437 0.000 1.009 801 I CA -0.602 60.470 61.300 -0.380 0.000 1.111 801 I CB 1.707 39.313 38.000 -0.657 0.000 1.262 801 I HN 0.226 nan 8.210 nan 0.000 0.443 802 L N 7.263 128.310 121.223 -0.293 0.000 2.260 802 L HA 0.515 4.855 4.340 -0.001 0.000 0.289 802 L C -0.658 176.039 176.870 -0.289 0.000 1.057 802 L CA -0.718 53.943 54.840 -0.299 0.000 0.811 802 L CB 0.849 42.802 42.059 -0.177 0.000 1.184 802 L HN 0.304 nan 8.230 nan 0.000 0.429 803 V N 2.685 122.318 119.914 -0.469 0.000 2.409 803 V HA 0.219 4.339 4.120 -0.001 0.000 0.290 803 V C 0.278 176.218 176.094 -0.257 0.000 1.017 803 V CA -0.858 61.242 62.300 -0.334 0.000 0.841 803 V CB 1.285 32.727 31.823 -0.635 0.000 1.003 803 V HN 0.872 nan 8.190 nan 0.000 0.426 804 N N 3.955 122.602 118.700 -0.088 0.000 2.678 804 N HA -0.220 4.520 4.740 -0.001 0.000 0.268 804 N C 1.220 176.623 175.510 -0.179 0.000 1.010 804 N CA 1.990 54.961 53.050 -0.132 0.000 0.784 804 N CB -0.898 37.539 38.487 -0.084 0.000 0.905 804 N HN 1.640 nan 8.380 nan 0.000 0.552 805 G N -1.269 107.423 108.800 -0.180 0.000 2.253 805 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.251 805 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.251 805 G C 0.037 174.810 174.900 -0.212 0.000 0.998 805 G CA 0.670 45.671 45.100 -0.165 0.000 0.621 805 G HN 0.635 nan 8.290 nan 0.000 0.524 806 Q N -0.081 119.514 119.800 -0.342 0.000 2.166 806 Q HA 0.580 4.920 4.340 -0.001 0.000 0.226 806 Q C -0.535 175.146 176.000 -0.533 0.000 0.989 806 Q CA -0.669 54.870 55.803 -0.441 0.000 0.966 806 Q CB 1.299 29.637 28.738 -0.666 0.000 1.173 806 Q HN 0.300 nan 8.270 nan 0.000 0.509 807 N N 0.624 119.047 118.700 -0.463 0.000 2.607 807 N HA 0.259 4.999 4.740 -0.001 0.000 0.271 807 N C -1.713 173.687 175.510 -0.183 0.000 1.142 807 N CA -0.110 52.729 53.050 -0.352 0.000 0.810 807 N CB 0.245 38.625 38.487 -0.178 0.000 1.306 807 N HN 0.402 nan 8.380 nan 0.000 0.536 808 F N 1.013 120.768 119.950 -0.326 0.000 2.370 808 F HA 0.642 5.169 4.527 -0.001 0.000 0.324 808 F C 1.503 177.155 175.800 -0.248 0.000 1.116 808 F CA -1.268 56.545 58.000 -0.313 0.000 1.123 808 F CB 1.123 39.838 39.000 -0.475 0.000 1.238 808 F HN 0.318 nan 8.300 nan 0.000 0.536 809 A N 0.505 123.352 122.820 0.045 0.000 2.332 809 A HA 0.283 4.603 4.320 -0.001 0.000 0.258 809 A C 0.971 178.562 177.584 0.010 0.000 1.087 809 A CA -0.006 52.033 52.037 0.005 0.000 0.802 809 A CB 0.235 19.238 19.000 0.004 0.000 1.042 809 A HN 0.879 nan 8.150 nan 0.000 0.489 810 T N -1.925 112.653 114.554 0.041 0.000 3.088 810 T HA -0.008 4.342 4.350 -0.001 0.000 0.259 810 T C 0.288 175.134 174.700 0.244 0.000 1.122 810 T CA 1.007 63.196 62.100 0.149 0.000 1.095 810 T CB -0.308 68.654 68.868 0.157 0.000 0.930 810 T HN 0.681 nan 8.240 nan 0.000 0.508 811 D N 0.293 120.771 120.400 0.130 0.000 2.587 811 D HA 0.180 4.819 4.640 -0.001 0.000 0.233 811 D C 1.102 177.445 176.300 0.071 0.000 1.213 811 D CA -0.444 53.618 54.000 0.103 0.000 0.827 811 D CB 0.171 41.011 40.800 0.066 0.000 1.006 811 D HN 0.163 nan 8.370 nan 0.000 0.490 812 K N -0.377 120.075 120.400 0.086 0.000 2.360 812 K HA 0.276 4.595 4.320 -0.001 0.000 0.196 812 K C 1.376 178.011 176.600 0.058 0.000 1.049 812 K CA 0.514 56.823 56.287 0.037 0.000 1.049 812 K CB 1.064 33.547 32.500 -0.029 0.000 0.881 812 K HN 0.327 nan 8.250 nan 0.000 0.542 813 G N 2.113 110.984 108.800 0.119 0.000 2.175 813 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.244 813 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.244 813 G C 0.051 175.025 174.900 0.123 0.000 0.982 813 G CA 0.006 45.166 45.100 0.099 0.000 0.641 813 G HN 0.332 nan 8.290 nan 0.000 0.527 814 F N 3.110 123.060 119.950 0.000 0.000 2.607 814 F HA 0.527 5.054 4.527 -0.000 0.000 0.374 814 F C -1.794 173.930 175.800 -0.126 0.000 1.104 814 F CA -0.911 57.024 58.000 -0.109 0.000 1.296 814 F CB 0.961 39.853 39.000 -0.179 0.000 1.085 814 F HN 0.080 nan 8.300 nan 0.000 0.584 815 P HA 0.301 nan 4.420 nan 0.000 0.298 815 P C -0.911 176.213 177.300 -0.294 0.000 1.334 815 P CA -0.679 61.737 63.100 -1.141 0.000 0.942 815 P CB 1.961 32.659 31.700 -1.670 0.000 1.162 816 K N -0.143 120.178 120.400 -0.132 0.000 2.314 816 K HA 0.128 4.448 4.320 -0.001 0.000 0.198 816 K C 0.875 177.536 176.600 0.101 0.000 1.045 816 K CA 0.981 57.276 56.287 0.014 0.000 0.988 816 K CB -0.317 32.188 32.500 0.010 0.000 0.783 816 K HN 0.662 nan 8.250 nan 0.000 0.484 817 T N -0.894 113.752 114.554 0.154 0.000 2.912 817 T HA 0.762 5.112 4.350 -0.001 0.000 0.288 817 T C 0.328 175.238 174.700 0.351 0.000 1.030 817 T CA -0.920 61.336 62.100 0.260 0.000 1.020 817 T CB 1.581 70.616 68.868 0.279 0.000 1.056 817 T HN 0.076 nan 8.240 nan 0.000 0.480 818 I N -1.009 119.677 120.570 0.194 0.000 3.195 818 I HA 0.951 5.120 4.170 -0.001 0.000 0.313 818 I C -1.619 174.326 176.117 -0.287 0.000 1.237 818 I CA -1.899 59.338 61.300 -0.105 0.000 0.963 818 I CB 2.375 40.461 38.000 0.145 0.000 1.278 818 I HN 0.875 nan 8.210 nan 0.000 0.460 819 F N -0.935 118.592 119.950 -0.705 0.000 2.770 819 F HA 0.491 5.018 4.527 -0.001 0.000 0.313 819 F C -0.971 174.395 175.800 -0.724 0.000 1.154 819 F CA -1.188 56.167 58.000 -1.075 0.000 0.923 819 F CB 1.034 39.536 39.000 -0.831 0.000 1.301 819 F HN 0.604 nan 8.300 nan 0.000 0.449 820 K N 2.144 122.300 120.400 -0.407 0.000 2.472 820 K HA 0.081 4.400 4.320 -0.001 0.000 0.280 820 K C 0.014 176.592 176.600 -0.037 0.000 1.028 820 K CA 0.992 57.251 56.287 -0.047 0.000 1.045 820 K CB -0.067 32.496 32.500 0.105 0.000 0.902 820 K HN 0.856 nan 8.250 nan 0.000 0.478 821 N N -0.060 118.560 118.700 -0.133 0.000 2.979 821 N HA -0.162 4.577 4.740 -0.001 0.000 0.234 821 N C -0.714 174.646 175.510 -0.250 0.000 0.938 821 N CA 1.075 54.077 53.050 -0.080 0.000 0.961 821 N CB -1.403 37.145 38.487 0.103 0.000 1.089 821 N HN 0.651 nan 8.380 nan 0.000 0.576 822 A N 0.526 122.812 122.820 -0.890 0.000 2.445 822 A HA 0.561 4.881 4.320 -0.001 0.000 0.242 822 A C 0.762 178.065 177.584 -0.469 0.000 1.075 822 A CA 1.090 52.219 52.037 -1.515 0.000 0.777 822 A CB 0.828 18.032 19.000 -2.992 0.000 1.013 822 A HN 0.269 nan 8.150 nan 0.000 0.493 823 T N 0.864 115.458 114.554 0.067 0.000 2.942 823 T HA 0.643 4.993 4.350 -0.001 0.000 0.327 823 T C -1.276 173.780 174.700 0.593 0.000 1.360 823 T CA -0.387 61.876 62.100 0.272 0.000 1.055 823 T CB 0.531 69.472 68.868 0.123 0.000 1.261 823 T HN 1.352 nan 8.240 nan 0.000 0.485 824 F N 0.991 121.080 119.950 0.233 0.000 2.645 824 F HA 0.738 5.265 4.527 -0.001 0.000 0.310 824 F C -0.940 174.839 175.800 -0.035 0.000 1.102 824 F CA -1.144 56.917 58.000 0.102 0.000 0.952 824 F CB 1.918 40.985 39.000 0.111 0.000 1.326 824 F HN 0.574 nan 8.300 nan 0.000 0.456 825 Q N 2.907 122.740 119.800 0.055 0.000 2.357 825 Q HA 0.531 4.870 4.340 -0.001 0.000 0.266 825 Q C -1.488 174.478 176.000 -0.056 0.000 1.021 825 Q CA -0.678 55.063 55.803 -0.103 0.000 0.784 825 Q CB 1.463 30.123 28.738 -0.130 0.000 1.243 825 Q HN 0.876 nan 8.270 nan 0.000 0.465 826 L N 3.123 124.302 121.223 -0.072 0.000 2.456 826 L HA 0.159 4.498 4.340 -0.001 0.000 0.272 826 L C 0.148 177.018 176.870 0.000 0.000 1.189 826 L CA 0.257 55.098 54.840 0.001 0.000 0.846 826 L CB 0.788 42.933 42.059 0.143 0.000 1.111 826 L HN 0.613 nan 8.230 nan 0.000 0.475 827 Q N 3.862 123.675 119.800 0.022 0.000 2.333 827 Q HA 0.377 4.717 4.340 -0.001 0.000 0.265 827 Q C -1.271 174.785 176.000 0.092 0.000 0.989 827 Q CA -0.937 54.895 55.803 0.048 0.000 0.842 827 Q CB 1.606 30.340 28.738 -0.007 0.000 1.262 827 Q HN 0.470 nan 8.270 nan 0.000 0.451 828 M N 3.141 122.828 119.600 0.145 0.000 2.209 828 M HA 0.206 4.686 4.480 -0.001 0.000 0.355 828 M C -0.600 175.772 176.300 0.121 0.000 1.171 828 M CA 0.176 55.538 55.300 0.103 0.000 1.069 828 M CB 0.957 33.599 32.600 0.070 0.000 1.622 828 M HN 0.784 nan 8.290 nan 0.000 0.459 829 D N 2.832 123.290 120.400 0.096 0.000 2.740 829 D HA -0.245 4.395 4.640 -0.001 0.000 0.231 829 D C 0.020 176.368 176.300 0.081 0.000 1.194 829 D CA 0.884 54.944 54.000 0.100 0.000 0.673 829 D CB -1.222 39.665 40.800 0.146 0.000 0.995 829 D HN 0.955 nan 8.370 nan 0.000 0.411 830 N N -0.819 117.915 118.700 0.056 0.000 2.732 830 N HA -0.239 4.500 4.740 -0.001 0.000 0.250 830 N C -0.599 174.933 175.510 0.037 0.000 1.097 830 N CA 1.639 54.711 53.050 0.037 0.000 0.812 830 N CB -0.275 38.231 38.487 0.032 0.000 1.148 830 N HN 0.549 nan 8.380 nan 0.000 0.572 831 D N -1.223 119.211 120.400 0.055 0.000 2.804 831 D HA 0.178 4.818 4.640 -0.001 0.000 0.209 831 D C 0.725 177.069 176.300 0.072 0.000 1.314 831 D CA -0.396 53.635 54.000 0.050 0.000 0.894 831 D CB 1.133 41.964 40.800 0.051 0.000 1.615 831 D HN -0.071 nan 8.370 nan 0.000 0.571 832 V N 2.183 122.124 119.914 0.046 0.000 3.026 832 V HA 0.032 4.152 4.120 -0.001 0.000 0.265 832 V C 1.885 178.025 176.094 0.075 0.000 1.121 832 V CA 1.788 64.120 62.300 0.054 0.000 1.142 832 V CB -0.874 30.946 31.823 -0.005 0.000 0.730 832 V HN 0.524 nan 8.190 nan 0.000 0.503 833 A N 1.059 123.919 122.820 0.068 0.000 2.067 833 A HA -0.118 4.202 4.320 -0.001 0.000 0.219 833 A C 1.995 179.646 177.584 0.111 0.000 1.158 833 A CA 1.697 53.776 52.037 0.069 0.000 0.661 833 A CB -0.720 18.311 19.000 0.051 0.000 0.801 833 A HN 0.610 nan 8.150 nan 0.000 0.452 834 N N 0.687 119.478 118.700 0.150 0.000 2.457 834 N HA -0.086 4.654 4.740 -0.001 0.000 0.180 834 N C 0.807 176.527 175.510 0.350 0.000 1.050 834 N CA 0.662 53.840 53.050 0.213 0.000 0.906 834 N CB -0.370 38.259 38.487 0.236 0.000 0.968 834 N HN 0.433 nan 8.380 nan 0.000 0.445 835 N N 0.380 119.307 118.700 0.378 0.000 2.272 835 N HA -0.106 4.633 4.740 -0.001 0.000 0.185 835 N C 1.520 177.392 175.510 0.603 0.000 1.014 835 N CA 1.226 54.651 53.050 0.625 0.000 0.870 835 N CB -0.684 38.063 38.487 0.432 0.000 0.975 835 N HN 0.424 nan 8.380 nan 0.000 0.433 836 T N -2.304 112.439 114.554 0.315 0.000 3.163 836 T HA -0.002 4.348 4.350 -0.001 0.000 0.260 836 T C 1.368 176.138 174.700 0.116 0.000 1.156 836 T CA 0.593 62.823 62.100 0.217 0.000 1.072 836 T CB -0.100 68.837 68.868 0.116 0.000 0.937 836 T HN 0.210 nan 8.240 nan 0.000 0.528 837 Q N -0.260 119.574 119.800 0.056 0.000 2.360 837 Q HA 0.255 4.595 4.340 -0.001 0.000 0.202 837 Q C -0.787 174.882 176.000 -0.552 0.000 0.915 837 Q CA 0.161 55.803 55.803 -0.268 0.000 0.943 837 Q CB 0.244 28.738 28.738 -0.405 0.000 1.064 837 Q HN 0.672 nan 8.270 nan 0.000 0.511 838 Y N -0.572 119.730 120.300 0.004 0.000 2.570 838 Y HA 0.380 4.930 4.550 -0.001 0.000 0.345 838 Y C -0.376 175.418 175.900 -0.175 0.000 1.014 838 Y CA -1.302 56.692 58.100 -0.177 0.000 1.063 838 Y CB 1.470 39.650 38.460 -0.468 0.000 1.272 838 Y HN -0.210 nan 8.280 nan 0.000 0.477 839 E N 1.176 121.346 120.200 -0.050 0.000 2.134 839 E HA 0.245 4.595 4.350 -0.001 0.000 0.278 839 E C -1.727 174.815 176.600 -0.095 0.000 0.959 839 E CA -0.424 55.981 56.400 0.007 0.000 0.783 839 E CB 0.800 30.510 29.700 0.016 0.000 1.095 839 E HN 0.396 nan 8.360 nan 0.000 0.399 840 W N 2.480 123.839 121.300 0.098 0.000 2.417 840 W HA 0.429 5.089 4.660 -0.001 0.000 0.317 840 W C -0.001 176.555 176.519 0.062 0.000 1.121 840 W CA -0.367 57.028 57.345 0.082 0.000 1.208 840 W CB 1.502 31.003 29.460 0.069 0.000 1.253 840 W HN 0.404 nan 8.180 nan 0.000 0.533 841 S N 1.112 116.978 115.700 0.276 0.000 2.550 841 S HA 0.723 5.193 4.470 -0.001 0.000 0.270 841 S C -1.107 173.602 174.600 0.182 0.000 1.145 841 S CA -0.942 57.367 58.200 0.182 0.000 0.852 841 S CB 1.726 64.989 63.200 0.105 0.000 1.119 841 S HN 0.407 nan 8.310 nan 0.000 0.465 842 S N 0.569 116.354 115.700 0.142 0.000 2.503 842 S HA 0.576 5.046 4.470 -0.001 0.000 0.301 842 S C 0.891 175.546 174.600 0.091 0.000 1.087 842 S CA -0.019 58.263 58.200 0.137 0.000 1.042 842 S CB 1.465 64.750 63.200 0.143 0.000 1.043 842 S HN 1.443 nan 8.310 nan 0.000 0.489 843 S N 3.026 118.772 115.700 0.077 0.000 2.593 843 S HA 0.246 4.716 4.470 -0.001 0.000 0.217 843 S C -0.111 174.561 174.600 0.121 0.000 0.966 843 S CA -0.137 58.097 58.200 0.056 0.000 0.914 843 S CB -0.409 62.794 63.200 0.004 0.000 0.776 843 S HN 0.658 nan 8.310 nan 0.000 0.523 844 F N 2.955 122.855 119.950 -0.084 0.000 2.959 844 F HA 0.422 4.948 4.527 -0.001 0.000 0.379 844 F C -0.294 175.478 175.800 -0.048 0.000 1.215 844 F CA -0.567 57.367 58.000 -0.110 0.000 1.190 844 F CB 1.052 39.929 39.000 -0.206 0.000 1.574 844 F HN 0.156 nan 8.300 nan 0.000 0.575 845 T N 1.587 116.012 114.554 -0.215 0.000 2.918 845 T HA 0.536 4.885 4.350 -0.001 0.000 0.286 845 T C -1.793 172.758 174.700 -0.248 0.000 1.026 845 T CA -1.680 60.327 62.100 -0.155 0.000 1.031 845 T CB 1.797 70.633 68.868 -0.053 0.000 1.046 845 T HN 0.303 nan 8.240 nan 0.000 0.479 846 P HA 0.099 nan 4.420 nan 0.000 0.240 846 P C 0.705 178.054 177.300 0.081 0.000 1.190 846 P CA 0.206 63.306 63.100 -0.000 0.000 0.781 846 P CB -0.091 31.645 31.700 0.059 0.000 0.931 847 N N 0.499 119.230 118.700 0.051 0.000 2.111 847 N HA -0.132 4.608 4.740 -0.001 0.000 0.197 847 N C 0.428 176.078 175.510 0.232 0.000 1.011 847 N CA 1.152 54.327 53.050 0.209 0.000 0.880 847 N CB -0.824 37.780 38.487 0.195 0.000 1.031 847 N HN 0.109 nan 8.380 nan 0.000 0.444 848 V N 0.222 120.261 119.914 0.208 0.000 2.349 848 V HA 0.351 4.470 4.120 -0.001 0.000 0.284 848 V C -0.470 175.711 176.094 0.144 0.000 1.014 848 V CA -0.569 61.869 62.300 0.230 0.000 0.826 848 V CB 1.571 33.586 31.823 0.320 0.000 1.009 848 V HN 0.023 nan 8.190 nan 0.000 0.431 849 S N 3.194 118.949 115.700 0.092 0.000 2.593 849 S HA 0.792 5.262 4.470 -0.001 0.000 0.297 849 S C -0.697 173.911 174.600 0.014 0.000 1.112 849 S CA -0.555 57.676 58.200 0.051 0.000 1.043 849 S CB 2.205 65.421 63.200 0.028 0.000 1.054 849 S HN 0.546 nan 8.310 nan 0.000 0.516 850 V N 3.402 123.331 119.914 0.024 0.000 2.760 850 V HA 0.557 4.677 4.120 -0.001 0.000 0.309 850 V C -1.131 174.954 176.094 -0.014 0.000 1.077 850 V CA -0.771 61.518 62.300 -0.019 0.000 0.910 850 V CB 1.964 33.839 31.823 0.087 0.000 1.008 850 V HN 1.044 nan 8.190 nan 0.000 0.424 851 N N 3.410 122.046 118.700 -0.105 0.000 2.681 851 N HA 0.387 5.127 4.740 -0.001 0.000 0.311 851 N C 0.267 175.722 175.510 -0.092 0.000 1.303 851 N CA -0.409 52.599 53.050 -0.069 0.000 0.926 851 N CB 0.323 38.758 38.487 -0.086 0.000 1.136 851 N HN 0.489 nan 8.380 nan 0.000 0.592 852 D N -0.971 119.412 120.400 -0.028 0.000 2.378 852 D HA -0.048 4.592 4.640 -0.001 0.000 0.227 852 D C 0.440 176.697 176.300 -0.070 0.000 1.012 852 D CA 0.713 54.751 54.000 0.063 0.000 0.905 852 D CB 0.034 40.892 40.800 0.096 0.000 0.895 852 D HN 0.467 nan 8.370 nan 0.000 0.532 853 Q N -0.513 119.123 119.800 -0.273 0.000 2.247 853 Q HA 0.226 4.566 4.340 -0.001 0.000 0.204 853 Q C 1.178 176.776 176.000 -0.671 0.000 0.872 853 Q CA 0.164 55.782 55.803 -0.308 0.000 0.951 853 Q CB 1.138 29.764 28.738 -0.187 0.000 1.099 853 Q HN 0.281 nan 8.270 nan 0.000 0.501 854 G N 1.909 109.908 108.800 -1.334 0.000 2.143 854 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.248 854 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.248 854 G C 0.122 174.520 174.900 -0.837 0.000 0.991 854 G CA 0.342 44.317 45.100 -1.875 0.000 0.689 854 G HN 0.312 nan 8.290 nan 0.000 0.522 855 Q N 0.308 119.777 119.800 -0.552 0.000 2.307 855 Q HA 0.560 4.899 4.340 -0.001 0.000 0.259 855 Q C 0.058 175.838 176.000 -0.367 0.000 0.998 855 Q CA -0.272 55.310 55.803 -0.369 0.000 0.923 855 Q CB 1.269 29.862 28.738 -0.242 0.000 1.196 855 Q HN 0.288 nan 8.270 nan 0.000 0.416 856 V N 4.197 123.800 119.914 -0.519 0.000 2.394 856 V HA 0.548 4.668 4.120 -0.001 0.000 0.282 856 V C -0.009 175.815 176.094 -0.449 0.000 1.031 856 V CA -0.403 61.561 62.300 -0.560 0.000 0.881 856 V CB 1.511 32.686 31.823 -1.080 0.000 0.982 856 V HN 0.873 nan 8.190 nan 0.000 0.451 857 T N 5.538 119.973 114.554 -0.198 0.000 2.881 857 T HA 0.598 4.948 4.350 -0.001 0.000 0.290 857 T C -0.750 173.929 174.700 -0.034 0.000 1.000 857 T CA -0.682 61.351 62.100 -0.111 0.000 0.978 857 T CB 0.962 69.785 68.868 -0.075 0.000 0.997 857 T HN 0.265 nan 8.240 nan 0.000 0.443 858 I N 4.552 125.090 120.570 -0.053 0.000 2.395 858 I HA 0.297 4.467 4.170 -0.001 0.000 0.289 858 I C 1.346 177.471 176.117 0.013 0.000 1.023 858 I CA -0.133 61.186 61.300 0.032 0.000 1.350 858 I CB 1.065 39.056 38.000 -0.015 0.000 1.409 858 I HN 0.904 nan 8.210 nan 0.000 0.507 859 T N 4.968 119.570 114.554 0.081 0.000 2.964 859 T HA 0.239 4.589 4.350 -0.001 0.000 0.250 859 T C -0.265 174.277 174.700 -0.264 0.000 0.982 859 T CA 0.553 62.600 62.100 -0.088 0.000 0.959 859 T CB 0.257 69.075 68.868 -0.085 0.000 1.141 859 T HN 0.427 nan 8.240 nan 0.000 0.494 860 Y N 1.500 121.907 120.300 0.179 0.000 2.625 860 Y HA 0.435 4.985 4.550 -0.001 0.000 0.338 860 Y C -0.178 175.495 175.900 -0.378 0.000 1.123 860 Y CA -1.614 56.405 58.100 -0.134 0.000 1.046 860 Y CB 1.268 39.646 38.460 -0.136 0.000 1.299 860 Y HN 0.078 nan 8.280 nan 0.000 0.464 861 Q N 0.429 119.674 119.800 -0.926 0.000 2.524 861 Q HA 0.437 4.777 4.340 -0.001 0.000 0.246 861 Q C -0.547 175.446 176.000 -0.011 0.000 1.063 861 Q CA -0.124 55.318 55.803 -0.602 0.000 0.945 861 Q CB 0.781 28.993 28.738 -0.877 0.000 1.292 861 Q HN 0.708 nan 8.270 nan 0.000 0.518 862 T N -1.650 112.935 114.554 0.051 0.000 2.938 862 T HA 0.476 4.826 4.350 -0.001 0.000 0.285 862 T C -0.199 174.448 174.700 -0.088 0.000 1.028 862 T CA -0.406 61.617 62.100 -0.128 0.000 1.005 862 T CB 0.757 69.482 68.868 -0.237 0.000 1.157 862 T HN 0.830 nan 8.240 nan 0.000 0.550 863 Y N -1.670 118.448 120.300 -0.303 0.000 2.729 863 Y HA 0.599 5.149 4.550 -0.001 0.000 0.266 863 Y C 0.091 175.845 175.900 -0.243 0.000 1.064 863 Y CA -0.439 57.571 58.100 -0.150 0.000 1.251 863 Y CB -0.197 38.211 38.460 -0.087 0.000 1.379 863 Y HN 1.017 nan 8.280 nan 0.000 0.569 864 S N -1.075 114.225 115.700 -0.667 0.000 2.724 864 S HA 0.313 4.782 4.470 -0.001 0.000 0.278 864 S C -1.160 172.519 174.600 -1.535 0.000 1.190 864 S CA -1.054 56.498 58.200 -1.080 0.000 0.860 864 S CB 1.875 64.701 63.200 -0.624 0.000 1.206 864 S HN 0.324 nan 8.310 nan 0.000 0.507 865 E N 0.069 119.406 120.200 -1.438 0.000 2.392 865 E HA 0.508 4.857 4.350 -0.001 0.000 0.264 865 E C -1.153 175.021 176.600 -0.710 0.000 1.024 865 E CA -0.444 55.429 56.400 -0.879 0.000 0.903 865 E CB 0.684 30.113 29.700 -0.453 0.000 0.963 865 E HN 0.465 nan 8.360 nan 0.000 0.432 866 V N 2.157 121.635 119.914 -0.727 0.000 2.914 866 V HA 0.731 4.851 4.120 -0.001 0.000 0.314 866 V C -0.696 175.062 176.094 -0.560 0.000 1.084 866 V CA -0.570 61.318 62.300 -0.687 0.000 0.963 866 V CB 1.823 33.140 31.823 -0.844 0.000 1.025 866 V HN 0.825 nan 8.190 nan 0.000 0.432 867 A N 2.770 125.430 122.820 -0.267 0.000 2.374 867 A HA 0.838 5.158 4.320 -0.001 0.000 0.305 867 A C -1.297 176.342 177.584 0.091 0.000 1.053 867 A CA -0.499 51.495 52.037 -0.073 0.000 0.726 867 A CB 1.819 20.786 19.000 -0.055 0.000 1.229 867 A HN 0.623 nan 8.150 nan 0.000 0.431 868 V N 2.522 122.595 119.914 0.264 0.000 2.384 868 V HA 0.561 4.681 4.120 -0.001 0.000 0.287 868 V C 0.025 176.297 176.094 0.296 0.000 1.020 868 V CA -0.126 62.381 62.300 0.345 0.000 0.850 868 V CB 1.627 33.761 31.823 0.518 0.000 0.987 868 V HN 0.958 nan 8.190 nan 0.000 0.436 869 T N 4.175 118.849 114.554 0.200 0.000 2.855 869 T HA 0.719 5.069 4.350 -0.001 0.000 0.281 869 T C -0.123 174.508 174.700 -0.114 0.000 1.007 869 T CA -0.385 61.751 62.100 0.060 0.000 1.009 869 T CB 1.734 70.611 68.868 0.015 0.000 0.983 869 T HN 0.825 nan 8.240 nan 0.000 0.455 870 A N 2.948 125.554 122.820 -0.357 0.000 2.285 870 A HA 0.642 4.961 4.320 -0.001 0.000 0.310 870 A C -0.163 177.215 177.584 -0.344 0.000 1.266 870 A CA -0.746 50.806 52.037 -0.809 0.000 0.832 870 A CB 0.499 18.666 19.000 -1.388 0.000 1.163 870 A HN 0.738 nan 8.150 nan 0.000 0.499 871 K N 2.422 122.722 120.400 -0.167 0.000 2.213 871 K HA 0.410 4.730 4.320 -0.001 0.000 0.270 871 K C 0.113 176.832 176.600 0.199 0.000 1.002 871 K CA -0.228 56.078 56.287 0.033 0.000 0.868 871 K CB 1.022 33.519 32.500 -0.006 0.000 1.093 871 K HN 0.601 nan 8.250 nan 0.000 0.454 872 S N 3.602 119.488 115.700 0.311 0.000 2.525 872 S HA 0.039 4.509 4.470 -0.001 0.000 0.285 872 S C 0.681 175.249 174.600 -0.052 0.000 1.283 872 S CA 0.040 58.318 58.200 0.130 0.000 1.072 872 S CB 0.500 63.864 63.200 0.273 0.000 0.867 872 S HN 0.758 nan 8.310 nan 0.000 0.492 873 K N 3.780 124.049 120.400 -0.218 0.000 2.155 873 K HA -0.013 4.307 4.320 -0.001 0.000 0.203 873 K C 2.122 178.579 176.600 -0.239 0.000 1.052 873 K CA 0.733 56.910 56.287 -0.183 0.000 0.948 873 K CB -0.047 32.337 32.500 -0.193 0.000 0.728 873 K HN 0.494 nan 8.250 nan 0.000 0.448 874 K N 0.349 120.535 120.400 -0.356 0.000 2.031 874 K HA -0.026 4.294 4.320 -0.001 0.000 0.205 874 K C -0.037 176.115 176.600 -0.747 0.000 1.049 874 K CA 1.036 56.943 56.287 -0.633 0.000 0.939 874 K CB 0.224 32.194 32.500 -0.884 0.000 0.717 874 K HN 0.014 nan 8.250 nan 0.000 0.438 875 F N 0.915 120.788 119.950 -0.129 0.000 2.451 875 F HA 0.278 4.804 4.527 -0.001 0.000 0.367 875 F C -1.874 173.935 175.800 0.015 0.000 1.100 875 F CA -2.233 55.735 58.000 -0.053 0.000 1.171 875 F CB 1.576 40.552 39.000 -0.041 0.000 1.405 875 F HN -0.024 nan 8.300 nan 0.000 0.482 876 P HA -0.209 nan 4.420 nan 0.000 0.218 876 P C 1.726 179.088 177.300 0.104 0.000 1.146 876 P CA 1.502 64.646 63.100 0.075 0.000 0.813 876 P CB 0.137 31.849 31.700 0.020 0.000 0.778 877 S N -3.117 112.665 115.700 0.138 0.000 2.507 877 S HA -0.121 4.349 4.470 -0.001 0.000 0.235 877 S C 0.483 175.160 174.600 0.128 0.000 0.988 877 S CA 0.072 58.339 58.200 0.112 0.000 0.944 877 S CB -1.049 62.218 63.200 0.112 0.000 0.762 877 S HN 0.097 nan 8.310 nan 0.000 0.526 878 Y N 2.317 122.662 120.300 0.075 0.000 2.377 878 Y HA 0.572 5.122 4.550 -0.000 0.000 0.339 878 Y C -0.170 175.770 175.900 0.066 0.000 1.011 878 Y CA -0.156 57.982 58.100 0.063 0.000 1.093 878 Y CB 1.808 40.311 38.460 0.072 0.000 1.201 878 Y HN 0.337 nan 8.280 nan 0.000 0.455 879 S N 3.466 118.992 115.700 -0.290 0.000 2.547 879 S HA 0.798 5.267 4.470 -0.001 0.000 0.270 879 S C -2.166 172.274 174.600 -0.267 0.000 1.150 879 S CA -0.879 57.240 58.200 -0.134 0.000 0.850 879 S CB 1.359 64.502 63.200 -0.096 0.000 1.118 879 S HN 0.457 nan 8.310 nan 0.000 0.461 880 V N 1.760 121.589 119.914 -0.141 0.000 2.735 880 V HA 0.807 4.926 4.120 -0.001 0.000 0.310 880 V C -0.455 175.608 176.094 -0.051 0.000 1.061 880 V CA -0.500 61.744 62.300 -0.093 0.000 0.913 880 V CB 2.130 33.934 31.823 -0.031 0.000 1.005 880 V HN 1.055 nan 8.190 nan 0.000 0.428 881 S N 2.648 118.357 115.700 0.015 0.000 2.526 881 S HA 0.626 5.096 4.470 -0.001 0.000 0.293 881 S C -1.444 173.274 174.600 0.196 0.000 1.092 881 S CA -0.515 57.738 58.200 0.087 0.000 0.980 881 S CB 1.654 64.875 63.200 0.035 0.000 1.048 881 S HN 0.643 nan 8.310 nan 0.000 0.483 882 Y N 2.585 122.993 120.300 0.179 0.000 2.342 882 Y HA 0.504 5.054 4.550 -0.001 0.000 0.338 882 Y C -0.028 176.058 175.900 0.310 0.000 0.965 882 Y CA -0.704 57.548 58.100 0.253 0.000 1.159 882 Y CB 0.563 39.228 38.460 0.342 0.000 1.157 882 Y HN 0.575 nan 8.280 nan 0.000 0.486 883 R N 6.377 126.671 120.500 -0.344 0.000 2.474 883 R HA 0.624 4.964 4.340 -0.001 0.000 0.295 883 R C -1.526 174.634 176.300 -0.234 0.000 0.980 883 R CA -0.663 55.296 56.100 -0.236 0.000 0.934 883 R CB 1.311 31.515 30.300 -0.160 0.000 1.101 883 R HN 0.686 nan 8.270 nan 0.000 0.469 884 F N -0.807 119.009 119.950 -0.224 0.000 2.668 884 F HA 0.406 4.933 4.527 -0.001 0.000 0.309 884 F C -1.691 174.120 175.800 0.019 0.000 1.117 884 F CA -1.183 56.750 58.000 -0.112 0.000 0.951 884 F CB 1.481 40.448 39.000 -0.055 0.000 1.323 884 F HN 0.505 nan 8.300 nan 0.000 0.451 885 Y N 2.587 122.942 120.300 0.093 0.000 2.541 885 Y HA 0.451 5.001 4.550 -0.001 0.000 0.350 885 Y C -2.839 173.109 175.900 0.080 0.000 1.075 885 Y CA -2.493 55.599 58.100 -0.012 0.000 1.302 885 Y CB 1.331 39.758 38.460 -0.055 0.000 1.094 885 Y HN 0.436 nan 8.280 nan 0.000 0.579 886 P HA 0.018 nan 4.420 nan 0.000 0.267 886 P C -0.379 177.069 177.300 0.246 0.000 1.200 886 P CA 0.390 63.676 63.100 0.311 0.000 0.772 886 P CB 0.728 32.639 31.700 0.350 0.000 0.855 887 N N 0.069 118.860 118.700 0.151 0.000 2.143 887 N HA 0.084 4.824 4.740 -0.001 0.000 0.222 887 N C -0.178 175.424 175.510 0.154 0.000 1.264 887 N CA -0.031 53.080 53.050 0.100 0.000 0.897 887 N CB 0.543 39.025 38.487 -0.009 0.000 1.092 887 N HN 0.079 nan 8.380 nan 0.000 0.516 888 R N 0.497 121.122 120.500 0.208 0.000 2.533 888 R HA 0.210 4.550 4.340 -0.001 0.000 0.288 888 R C -1.795 174.713 176.300 0.348 0.000 1.039 888 R CA -0.385 55.859 56.100 0.240 0.000 0.909 888 R CB 1.404 31.804 30.300 0.167 0.000 1.195 888 R HN 0.339 nan 8.270 nan 0.000 0.438 889 W N 6.712 128.128 121.300 0.193 0.000 2.296 889 W HA 0.351 5.011 4.660 -0.001 0.000 0.316 889 W C -1.366 175.347 176.519 0.323 0.000 1.022 889 W CA -0.795 56.691 57.345 0.234 0.000 1.324 889 W CB 0.710 30.305 29.460 0.225 0.000 1.227 889 W HN 0.376 nan 8.180 nan 0.000 0.409 890 I N 7.458 127.921 120.570 -0.177 0.000 2.532 890 I HA 0.341 4.511 4.170 -0.001 0.000 0.292 890 I C -0.172 175.863 176.117 -0.138 0.000 1.014 890 I CA -0.037 61.176 61.300 -0.144 0.000 1.340 890 I CB 0.711 38.576 38.000 -0.226 0.000 1.422 890 I HN 0.379 nan 8.210 nan 0.000 0.528 891 Y N 2.407 122.734 120.300 0.045 0.000 2.702 891 Y HA 0.440 4.990 4.550 -0.001 0.000 0.336 891 Y C -1.500 174.508 175.900 0.181 0.000 1.203 891 Y CA -1.598 56.598 58.100 0.160 0.000 1.072 891 Y CB 0.605 39.118 38.460 0.089 0.000 1.327 891 Y HN 0.659 nan 8.280 nan 0.000 0.456 892 D N 0.450 120.814 120.400 -0.060 0.000 2.312 892 D HA 0.444 5.083 4.640 -0.001 0.000 0.248 892 D C 0.064 176.377 176.300 0.022 0.000 1.086 892 D CA -0.446 53.450 54.000 -0.173 0.000 0.948 892 D CB 2.164 42.673 40.800 -0.484 0.000 1.162 892 D HN 1.045 nan 8.370 nan 0.000 0.446 893 G N -0.310 108.509 108.800 0.031 0.000 4.547 893 G HA2 0.523 4.483 3.960 -0.001 0.000 0.301 893 G HA3 0.523 4.483 3.960 -0.001 0.000 0.301 893 G C 0.383 175.337 174.900 0.091 0.000 1.240 893 G CA -0.103 45.059 45.100 0.103 0.000 0.970 893 G HN 0.912 nan 8.290 nan 0.000 0.574 894 G N -0.357 108.472 108.800 0.049 0.000 2.465 894 G HA2 -0.067 3.893 3.960 -0.001 0.000 0.681 894 G HA3 -0.067 3.893 3.960 -0.001 0.000 0.681 894 G C 0.016 174.931 174.900 0.026 0.000 1.340 894 G CA -0.845 44.282 45.100 0.045 0.000 0.884 894 G HN 0.275 nan 8.290 nan 0.000 0.650 895 R N -0.326 120.180 120.500 0.010 0.000 2.290 895 R HA 0.272 4.611 4.340 -0.001 0.000 0.197 895 R C 1.229 177.619 176.300 0.150 0.000 0.913 895 R CA 0.657 56.745 56.100 -0.019 0.000 1.040 895 R CB 0.255 30.510 30.300 -0.076 0.000 0.992 895 R HN 0.490 nan 8.270 nan 0.000 0.500 896 S N 0.977 116.767 115.700 0.150 0.000 2.584 896 S HA 0.148 4.618 4.470 -0.001 0.000 0.273 896 S C -0.432 174.272 174.600 0.173 0.000 1.311 896 S CA -0.604 57.692 58.200 0.161 0.000 1.034 896 S CB 1.137 64.391 63.200 0.089 0.000 0.939 896 S HN 0.009 nan 8.310 nan 0.000 0.513 897 L N 4.016 125.274 121.223 0.059 0.000 2.418 897 L HA 0.336 4.676 4.340 -0.001 0.000 0.274 897 L C -0.059 176.819 176.870 0.013 0.000 1.135 897 L CA 0.445 55.212 54.840 -0.122 0.000 0.870 897 L CB 0.163 42.064 42.059 -0.264 0.000 1.154 897 L HN 0.552 nan 8.230 nan 0.000 0.462 898 V N 1.153 121.129 119.914 0.103 0.000 3.158 898 V HA 0.832 4.952 4.120 -0.001 0.000 0.311 898 V C 0.065 176.339 176.094 0.300 0.000 1.181 898 V CA -0.518 61.879 62.300 0.163 0.000 1.054 898 V CB 1.527 33.434 31.823 0.141 0.000 1.085 898 V HN 0.792 nan 8.190 nan 0.000 0.446 899 S N 0.420 116.216 115.700 0.160 0.000 2.624 899 S HA 0.232 4.702 4.470 -0.001 0.000 0.263 899 S C 1.507 175.978 174.600 -0.215 0.000 1.287 899 S CA 0.343 58.603 58.200 0.100 0.000 0.990 899 S CB 1.048 64.242 63.200 -0.011 0.000 0.950 899 S HN 2.076 nan 8.310 nan 0.000 0.561 900 S N 1.275 116.562 115.700 -0.688 0.000 2.383 900 S HA -0.070 4.400 4.470 -0.001 0.000 0.227 900 S C 1.815 175.959 174.600 -0.761 0.000 1.026 900 S CA 0.924 58.289 58.200 -1.392 0.000 0.981 900 S CB -1.028 61.183 63.200 -1.648 0.000 0.818 900 S HN 0.672 nan 8.310 nan 0.000 0.472 901 L N 0.979 121.899 121.223 -0.505 0.000 2.046 901 L HA -0.058 4.282 4.340 -0.001 0.000 0.208 901 L C 3.041 179.786 176.870 -0.209 0.000 1.077 901 L CA 1.812 56.443 54.840 -0.348 0.000 0.747 901 L CB -0.592 41.327 42.059 -0.234 0.000 0.896 901 L HN 0.361 nan 8.230 nan 0.000 0.432 902 E N 0.459 120.566 120.200 -0.154 0.000 2.031 902 E HA -0.226 4.124 4.350 -0.001 0.000 0.193 902 E C 2.139 178.724 176.600 -0.024 0.000 0.994 902 E CA 1.678 58.043 56.400 -0.058 0.000 0.800 902 E CB -0.229 29.464 29.700 -0.012 0.000 0.752 902 E HN 0.358 nan 8.360 nan 0.000 0.447 903 A N 0.076 122.866 122.820 -0.049 0.000 1.892 903 A HA -0.252 4.068 4.320 -0.001 0.000 0.218 903 A C 2.492 180.134 177.584 0.096 0.000 1.188 903 A CA 2.401 54.471 52.037 0.054 0.000 0.631 903 A CB -1.339 17.681 19.000 0.033 0.000 0.822 903 A HN 0.356 nan 8.150 nan 0.000 0.447 904 S N -0.848 114.898 115.700 0.077 0.000 2.365 904 S HA -0.252 4.217 4.470 -0.001 0.000 0.225 904 S C 2.222 176.869 174.600 0.080 0.000 1.039 904 S CA 1.896 60.176 58.200 0.134 0.000 1.033 904 S CB -0.331 62.832 63.200 -0.062 0.000 0.887 904 S HN 0.620 nan 8.310 nan 0.000 0.447 905 R N -0.032 120.484 120.500 0.026 0.000 2.066 905 R HA -0.036 4.304 4.340 -0.001 0.000 0.232 905 R C 2.672 179.014 176.300 0.071 0.000 1.131 905 R CA 1.623 57.746 56.100 0.038 0.000 0.955 905 R CB -0.440 29.868 30.300 0.013 0.000 0.851 905 R HN 0.393 nan 8.270 nan 0.000 0.432 906 Q N -0.180 119.665 119.800 0.076 0.000 2.234 906 Q HA -0.136 4.204 4.340 -0.001 0.000 0.206 906 Q C 1.235 177.316 176.000 0.136 0.000 0.980 906 Q CA 1.373 57.238 55.803 0.103 0.000 0.869 906 Q CB 0.034 28.832 28.738 0.100 0.000 0.912 906 Q HN 0.330 nan 8.270 nan 0.000 0.436 907 c N -0.122 118.552 118.600 0.124 0.000 2.791 907 c HA 0.231 4.801 4.570 -0.001 0.000 0.270 907 c C 0.684 174.875 174.090 0.169 0.000 1.257 907 c CA -0.311 56.094 56.329 0.127 0.000 1.699 907 c CB -0.448 42.100 42.510 0.063 0.000 1.904 907 c HN 0.413 nan 8.230 nan 0.000 0.603 908 Q N 0.247 120.135 119.800 0.147 0.000 2.819 908 Q HA 0.223 4.562 4.340 -0.001 0.000 0.392 908 Q C 1.412 177.490 176.000 0.130 0.000 1.088 908 Q CA -0.324 55.560 55.803 0.135 0.000 1.062 908 Q CB 0.442 29.241 28.738 0.102 0.000 1.369 908 Q HN 0.649 nan 8.270 nan 0.000 0.434 909 G N -0.483 108.418 108.800 0.168 0.000 2.777 909 G HA2 0.019 3.978 3.960 -0.001 0.000 0.211 909 G HA3 0.019 3.978 3.960 -0.001 0.000 0.211 909 G C 0.407 175.374 174.900 0.112 0.000 1.149 909 G CA 0.083 45.266 45.100 0.138 0.000 0.785 909 G HN 0.287 nan 8.290 nan 0.000 0.536 910 S N -0.468 115.307 115.700 0.126 0.000 2.627 910 S HA 0.334 4.803 4.470 -0.001 0.000 0.283 910 S C -0.219 174.438 174.600 0.095 0.000 1.127 910 S CA -0.646 57.613 58.200 0.099 0.000 0.863 910 S CB 2.068 65.330 63.200 0.104 0.000 1.121 910 S HN 0.003 nan 8.310 nan 0.000 0.479 911 D N 0.966 121.411 120.400 0.073 0.000 2.218 911 D HA -0.032 4.608 4.640 -0.001 0.000 0.204 911 D C 0.907 177.254 176.300 0.079 0.000 0.976 911 D CA 1.260 55.300 54.000 0.066 0.000 0.853 911 D CB -0.020 40.810 40.800 0.050 0.000 0.939 911 D HN 0.266 nan 8.370 nan 0.000 0.481 912 M N -0.255 119.402 119.600 0.094 0.000 2.475 912 M HA 0.180 4.659 4.480 -0.001 0.000 0.261 912 M C 0.425 176.815 176.300 0.149 0.000 1.177 912 M CA -0.093 55.273 55.300 0.109 0.000 0.979 912 M CB 0.052 32.716 32.600 0.106 0.000 1.482 912 M HN -0.289 nan 8.290 nan 0.000 0.484 913 S N 0.855 116.651 115.700 0.159 0.000 2.608 913 S HA 0.908 5.378 4.470 -0.001 0.000 0.291 913 S C -0.454 174.239 174.600 0.155 0.000 1.146 913 S CA -0.359 57.965 58.200 0.207 0.000 1.043 913 S CB 1.573 64.925 63.200 0.255 0.000 1.037 913 S HN 0.499 nan 8.310 nan 0.000 0.520 914 A N 1.769 124.675 122.820 0.142 0.000 2.489 914 A HA 0.500 4.819 4.320 -0.001 0.000 0.293 914 A C -1.390 176.228 177.584 0.055 0.000 1.004 914 A CA -0.647 51.451 52.037 0.102 0.000 0.626 914 A CB 0.190 19.242 19.000 0.088 0.000 1.345 914 A HN 0.636 nan 8.150 nan 0.000 0.447 915 V N 1.438 121.366 119.914 0.023 0.000 2.585 915 V HA 0.220 4.340 4.120 -0.001 0.000 0.296 915 V C 0.750 176.792 176.094 -0.085 0.000 1.035 915 V CA 0.113 62.376 62.300 -0.062 0.000 1.084 915 V CB 0.856 32.535 31.823 -0.240 0.000 0.953 915 V HN 0.962 nan 8.190 nan 0.000 0.483 916 L N 5.908 127.098 121.223 -0.054 0.000 2.640 916 L HA 0.020 4.360 4.340 -0.001 0.000 0.280 916 L C 0.665 177.500 176.870 -0.059 0.000 1.229 916 L CA 0.687 55.507 54.840 -0.033 0.000 0.919 916 L CB -0.126 41.920 42.059 -0.021 0.000 1.168 916 L HN 0.698 nan 8.230 nan 0.000 0.496 917 E N 2.904 123.086 120.200 -0.030 0.000 2.414 917 E HA -0.008 4.341 4.350 -0.001 0.000 0.263 917 E C 1.200 177.787 176.600 -0.022 0.000 1.000 917 E CA 0.605 56.986 56.400 -0.031 0.000 0.914 917 E CB 0.562 30.261 29.700 -0.002 0.000 0.948 917 E HN 0.808 nan 8.360 nan 0.000 0.444 918 S N 1.820 117.503 115.700 -0.028 0.000 2.382 918 S HA -0.236 4.233 4.470 -0.001 0.000 0.228 918 S C 1.918 176.520 174.600 0.003 0.000 1.027 918 S CA 1.338 59.531 58.200 -0.011 0.000 0.991 918 S CB -0.460 62.736 63.200 -0.007 0.000 0.823 918 S HN 0.566 nan 8.310 nan 0.000 0.469 919 S N 1.632 117.336 115.700 0.005 0.000 2.465 919 S HA 0.009 4.478 4.470 -0.001 0.000 0.241 919 S C 1.668 176.279 174.600 0.018 0.000 1.000 919 S CA 0.507 58.713 58.200 0.011 0.000 0.964 919 S CB -0.402 62.803 63.200 0.010 0.000 0.763 919 S HN 0.487 nan 8.310 nan 0.000 0.512 920 R N 0.044 120.557 120.500 0.021 0.000 2.437 920 R HA 0.477 4.816 4.340 -0.001 0.000 0.257 920 R C 2.010 178.338 176.300 0.046 0.000 0.927 920 R CA 0.706 56.826 56.100 0.034 0.000 1.078 920 R CB -0.548 29.773 30.300 0.035 0.000 1.161 920 R HN 0.516 nan 8.270 nan 0.000 0.529 921 A N 0.642 123.484 122.820 0.037 0.000 1.898 921 A HA 0.028 4.348 4.320 -0.001 0.000 0.214 921 A C 1.162 178.806 177.584 0.100 0.000 1.183 921 A CA 1.688 53.754 52.037 0.047 0.000 0.622 921 A CB 0.236 19.247 19.000 0.018 0.000 0.824 921 A HN 0.264 nan 8.150 nan 0.000 0.444 922 T N -3.812 110.789 114.554 0.079 0.000 2.700 922 T HA 0.396 4.745 4.350 -0.001 0.000 0.307 922 T C -1.319 173.415 174.700 0.057 0.000 1.580 922 T CA -0.309 61.859 62.100 0.114 0.000 0.992 922 T CB 0.845 69.741 68.868 0.046 0.000 1.577 922 T HN 0.017 nan 8.240 nan 0.000 0.496 923 N N -0.813 117.928 118.700 0.069 0.000 2.082 923 N HA 0.339 5.079 4.740 -0.001 0.000 0.228 923 N C 0.962 176.479 175.510 0.012 0.000 1.341 923 N CA 1.119 54.188 53.050 0.032 0.000 0.873 923 N CB 1.386 39.897 38.487 0.040 0.000 1.137 923 N HN 1.093 nan 8.380 nan 0.000 0.505 924 G N -0.001 108.792 108.800 -0.012 0.000 2.493 924 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.206 924 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.206 924 G C 0.238 175.136 174.900 -0.003 0.000 1.109 924 G CA 0.350 45.406 45.100 -0.073 0.000 0.689 924 G HN 0.482 nan 8.290 nan 0.000 0.516 925 T N -1.265 113.386 114.554 0.162 0.000 2.927 925 T HA 0.746 5.096 4.350 -0.001 0.000 0.286 925 T C -0.292 174.668 174.700 0.433 0.000 1.040 925 T CA -0.441 61.843 62.100 0.307 0.000 1.010 925 T CB 2.716 71.678 68.868 0.157 0.000 1.177 925 T HN 0.504 nan 8.240 nan 0.000 0.546 926 R N 0.347 121.056 120.500 0.349 0.000 2.340 926 R HA 0.719 5.058 4.340 -0.001 0.000 0.300 926 R C -0.604 175.755 176.300 0.098 0.000 1.069 926 R CA 0.438 56.637 56.100 0.166 0.000 0.984 926 R CB -0.122 30.210 30.300 0.053 0.000 1.003 926 R HN 1.128 nan 8.270 nan 0.000 0.459 927 A N 5.297 128.084 122.820 -0.055 0.000 2.569 927 A HA 0.369 4.689 4.320 -0.001 0.000 0.292 927 A C -2.757 174.356 177.584 -0.785 0.000 1.032 927 A CA -1.191 50.551 52.037 -0.491 0.000 0.669 927 A CB 1.304 20.158 19.000 -0.243 0.000 1.290 927 A HN 0.616 nan 8.150 nan 0.000 0.422 928 P HA 0.184 nan 4.420 nan 0.000 0.226 928 P C -0.564 176.554 177.300 -0.303 0.000 1.783 928 P CA 0.434 63.118 63.100 -0.692 0.000 0.980 928 P CB -0.536 30.750 31.700 -0.690 0.000 1.967 929 D N -0.751 119.521 120.400 -0.214 0.000 2.358 929 D HA 0.153 4.793 4.640 -0.001 0.000 0.224 929 D C 1.449 177.716 176.300 -0.055 0.000 1.123 929 D CA -0.467 53.468 54.000 -0.107 0.000 0.833 929 D CB -0.650 40.106 40.800 -0.072 0.000 0.946 929 D HN 0.253 nan 8.370 nan 0.000 0.505 930 G N 0.274 109.041 108.800 -0.055 0.000 2.168 930 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.263 930 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.263 930 G C 0.483 175.392 174.900 0.015 0.000 0.977 930 G CA 0.837 45.924 45.100 -0.021 0.000 0.659 930 G HN 0.849 nan 8.290 nan 0.000 0.533 931 T N -2.579 111.993 114.554 0.029 0.000 2.943 931 T HA 0.670 5.019 4.350 -0.001 0.000 0.284 931 T C 1.475 176.251 174.700 0.126 0.000 1.015 931 T CA -0.045 62.100 62.100 0.076 0.000 1.042 931 T CB 2.044 70.966 68.868 0.089 0.000 1.055 931 T HN 0.802 nan 8.240 nan 0.000 0.500 932 L N 0.865 122.179 121.223 0.151 0.000 1.955 932 L HA 0.098 4.438 4.340 -0.001 0.000 0.213 932 L C 2.211 179.226 176.870 0.243 0.000 1.072 932 L CA 1.896 56.860 54.840 0.206 0.000 0.755 932 L CB -1.122 40.972 42.059 0.059 0.000 0.888 932 L HN 0.924 nan 8.230 nan 0.000 0.432 933 W N 0.164 121.490 121.300 0.043 0.000 2.402 933 W HA -0.004 4.656 4.660 -0.001 0.000 0.286 933 W C 2.271 178.842 176.519 0.088 0.000 1.221 933 W CA 1.901 59.275 57.345 0.048 0.000 1.257 933 W CB -0.523 28.934 29.460 -0.004 0.000 1.120 933 W HN 0.296 nan 8.180 nan 0.000 0.551 934 G N -0.057 108.915 108.800 0.286 0.000 2.422 934 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.218 934 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.218 934 G C 1.274 176.188 174.900 0.023 0.000 1.146 934 G CA 1.242 46.438 45.100 0.159 0.000 0.769 934 G HN 0.392 nan 8.290 nan 0.000 0.547 935 E N -0.931 119.269 120.200 0.000 0.000 2.086 935 E HA -0.020 4.330 4.350 -0.001 0.000 0.190 935 E C 2.049 178.529 176.600 -0.199 0.000 0.975 935 E CA 0.668 57.038 56.400 -0.052 0.000 0.813 935 E CB -0.032 29.480 29.700 -0.313 0.000 0.768 935 E HN 0.714 nan 8.360 nan 0.000 0.457 936 W N 0.355 121.697 121.300 0.069 0.000 2.993 936 W HA 0.329 4.989 4.660 -0.000 0.000 0.290 936 W C 1.075 177.517 176.519 -0.128 0.000 1.203 936 W CA 0.359 57.742 57.345 0.064 0.000 1.582 936 W CB 0.553 30.053 29.460 0.066 0.000 1.033 936 W HN 0.144 nan 8.180 nan 0.000 0.594 937 G N 0.903 109.441 108.800 -0.436 0.000 2.642 937 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.231 937 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.231 937 G C -0.096 174.437 174.900 -0.613 0.000 1.338 937 G CA -0.312 44.142 45.100 -1.077 0.000 0.883 937 G HN 0.136 nan 8.290 nan 0.000 0.570 938 S N -0.173 115.385 115.700 -0.236 0.000 2.544 938 S HA 0.247 4.717 4.470 -0.001 0.000 0.290 938 S C 2.038 176.637 174.600 -0.002 0.000 1.276 938 S CA 0.138 58.377 58.200 0.065 0.000 1.075 938 S CB 0.020 63.320 63.200 0.167 0.000 0.849 938 S HN 0.735 nan 8.310 nan 0.000 0.494 939 L N 4.582 125.685 121.223 -0.199 0.000 2.265 939 L HA -0.084 4.256 4.340 -0.001 0.000 0.215 939 L C 2.814 179.641 176.870 -0.072 0.000 1.117 939 L CA 1.754 56.340 54.840 -0.423 0.000 0.782 939 L CB -1.588 39.622 42.059 -1.414 0.000 0.914 939 L HN 0.906 nan 8.230 nan 0.000 0.441 940 T N -2.641 111.924 114.554 0.019 0.000 2.946 940 T HA -0.128 4.222 4.350 -0.001 0.000 0.271 940 T C 1.628 176.359 174.700 0.053 0.000 1.104 940 T CA 1.009 63.171 62.100 0.104 0.000 1.114 940 T CB -0.180 68.746 68.868 0.097 0.000 0.867 940 T HN 0.325 nan 8.240 nan 0.000 0.513 941 A N -0.753 122.045 122.820 -0.037 0.000 2.238 941 A HA 0.369 4.688 4.320 -0.001 0.000 0.208 941 A C 1.441 178.806 177.584 -0.365 0.000 1.177 941 A CA 0.040 51.943 52.037 -0.224 0.000 0.804 941 A CB -0.499 18.284 19.000 -0.362 0.000 0.823 941 A HN 0.668 nan 8.150 nan 0.000 0.482 942 Y N -0.386 119.945 120.300 0.053 0.000 2.558 942 Y HA 0.216 4.766 4.550 -0.001 0.000 0.273 942 Y C 1.277 177.247 175.900 0.117 0.000 1.100 942 Y CA 0.561 58.717 58.100 0.094 0.000 1.276 942 Y CB 0.414 38.977 38.460 0.171 0.000 1.196 942 Y HN 0.367 nan 8.280 nan 0.000 0.527 943 S N -2.233 113.656 115.700 0.315 0.000 2.672 943 S HA 0.342 4.812 4.470 -0.001 0.000 0.271 943 S C -0.199 174.525 174.600 0.206 0.000 1.171 943 S CA -0.706 57.642 58.200 0.247 0.000 0.817 943 S CB 1.242 64.615 63.200 0.289 0.000 1.150 943 S HN -0.140 nan 8.310 nan 0.000 0.478 944 S N 0.598 116.364 115.700 0.111 0.000 2.618 944 S HA 0.255 4.725 4.470 -0.001 0.000 0.242 944 S C -0.395 174.190 174.600 -0.025 0.000 0.972 944 S CA -0.283 57.948 58.200 0.051 0.000 1.004 944 S CB -0.472 62.743 63.200 0.024 0.000 0.778 944 S HN 0.581 nan 8.310 nan 0.000 0.459 945 D N 0.000 120.352 120.400 -0.080 0.000 2.417 945 D HA 0.137 4.776 4.640 -0.001 0.000 0.207 945 D C -0.459 175.466 176.300 -0.624 0.000 1.075 945 D CA 0.258 54.020 54.000 -0.397 0.000 0.851 945 D CB 0.380 40.837 40.800 -0.572 0.000 0.976 945 D HN 0.429 nan 8.370 nan 0.000 0.505 946 W N 1.797 123.055 121.300 -0.070 0.000 2.600 946 W HA 0.492 5.152 4.660 -0.000 0.000 0.325 946 W C -0.141 176.335 176.519 -0.071 0.000 1.034 946 W CA -0.862 56.432 57.345 -0.084 0.000 1.226 946 W CB 0.867 30.238 29.460 -0.149 0.000 1.379 946 W HN -0.346 nan 8.180 nan 0.000 0.466 947 Q N 1.125 120.964 119.800 0.066 0.000 2.241 947 Q HA 0.647 4.987 4.340 -0.001 0.000 0.262 947 Q C -0.111 175.999 176.000 0.182 0.000 1.014 947 Q CA -1.138 54.679 55.803 0.024 0.000 0.885 947 Q CB 1.563 30.213 28.738 -0.147 0.000 1.311 947 Q HN 0.291 nan 8.270 nan 0.000 0.461 948 S N 0.189 116.001 115.700 0.185 0.000 2.572 948 S HA 0.650 5.119 4.470 -0.001 0.000 0.279 948 S C 0.235 175.038 174.600 0.339 0.000 1.341 948 S CA 0.292 58.633 58.200 0.236 0.000 1.043 948 S CB 0.551 63.844 63.200 0.155 0.000 0.887 948 S HN 0.817 nan 8.310 nan 0.000 0.516 949 G N 1.431 110.443 108.800 0.353 0.000 2.357 949 G HA2 0.236 4.195 3.960 -0.001 0.000 0.289 949 G HA3 0.236 4.195 3.960 -0.001 0.000 0.289 949 G C -1.834 173.235 174.900 0.281 0.000 1.302 949 G CA -0.978 44.311 45.100 0.315 0.000 0.936 949 G HN 0.517 nan 8.290 nan 0.000 0.513 950 E N -0.582 119.630 120.200 0.021 0.000 2.283 950 E HA 0.680 5.030 4.350 -0.001 0.000 0.278 950 E C -1.299 175.219 176.600 -0.138 0.000 1.027 950 E CA -0.059 56.296 56.400 -0.075 0.000 0.843 950 E CB 0.825 30.363 29.700 -0.270 0.000 1.062 950 E HN 0.394 nan 8.360 nan 0.000 0.401 951 Y N 1.430 121.697 120.300 -0.055 0.000 2.425 951 Y HA 0.355 4.904 4.550 -0.001 0.000 0.344 951 Y C -0.624 175.252 175.900 -0.040 0.000 0.969 951 Y CA -0.718 57.407 58.100 0.042 0.000 1.052 951 Y CB 1.115 39.670 38.460 0.160 0.000 1.215 951 Y HN 0.533 nan 8.280 nan 0.000 0.451 952 W N 4.471 125.880 121.300 0.182 0.000 2.253 952 W HA 0.488 5.148 4.660 -0.001 0.000 0.322 952 W C -0.145 176.360 176.519 -0.024 0.000 1.342 952 W CA -0.326 57.070 57.345 0.085 0.000 1.218 952 W CB 0.684 30.222 29.460 0.130 0.000 1.205 952 W HN 0.332 nan 8.180 nan 0.000 0.551 953 V N 1.064 121.069 119.914 0.151 0.000 3.126 953 V HA 0.664 4.784 4.120 -0.001 0.000 0.314 953 V C -0.884 175.031 176.094 -0.299 0.000 1.138 953 V CA -1.723 60.544 62.300 -0.054 0.000 1.034 953 V CB 1.906 33.728 31.823 -0.001 0.000 1.075 953 V HN 0.487 nan 8.190 nan 0.000 0.442 954 K N 1.122 121.328 120.400 -0.322 0.000 2.292 954 K HA 0.568 4.888 4.320 -0.001 0.000 0.257 954 K C 0.025 176.566 176.600 -0.099 0.000 0.940 954 K CA -0.682 55.375 56.287 -0.384 0.000 0.811 954 K CB 2.276 34.511 32.500 -0.441 0.000 1.120 954 K HN 0.812 nan 8.250 nan 0.000 0.428 955 K N 0.893 121.296 120.400 0.004 0.000 2.172 955 K HA 0.068 4.387 4.320 -0.001 0.000 0.203 955 K C 0.346 176.983 176.600 0.061 0.000 1.040 955 K CA 1.141 57.455 56.287 0.044 0.000 0.974 955 K CB 0.510 33.054 32.500 0.072 0.000 0.857 955 K HN 0.862 nan 8.250 nan 0.000 0.464 956 T N -3.635 110.985 114.554 0.110 0.000 2.696 956 T HA 0.186 4.536 4.350 -0.001 0.000 0.291 956 T C 0.756 175.560 174.700 0.173 0.000 1.095 956 T CA -0.408 61.756 62.100 0.105 0.000 1.026 956 T CB 1.375 70.291 68.868 0.079 0.000 1.390 956 T HN -0.010 nan 8.240 nan 0.000 0.513 957 S N 0.308 116.085 115.700 0.128 0.000 2.419 957 S HA -0.048 4.422 4.470 -0.001 0.000 0.233 957 S C 1.733 176.390 174.600 0.095 0.000 1.016 957 S CA 1.605 59.888 58.200 0.138 0.000 0.974 957 S CB -0.890 62.352 63.200 0.069 0.000 0.786 957 S HN 0.982 nan 8.310 nan 0.000 0.492 958 T N -1.614 112.972 114.554 0.053 0.000 2.971 958 T HA 0.188 4.537 4.350 -0.001 0.000 0.252 958 T C 0.044 174.734 174.700 -0.017 0.000 1.022 958 T CA -0.182 61.888 62.100 -0.050 0.000 0.980 958 T CB -0.012 68.829 68.868 -0.045 0.000 1.044 958 T HN 0.121 nan 8.240 nan 0.000 0.501 959 D N 1.102 121.578 120.400 0.126 0.000 2.443 959 D HA 0.383 5.023 4.640 -0.001 0.000 0.221 959 D C -1.323 175.211 176.300 0.391 0.000 1.097 959 D CA -0.804 53.300 54.000 0.173 0.000 0.865 959 D CB 0.092 40.961 40.800 0.115 0.000 1.034 959 D HN -0.003 nan 8.370 nan 0.000 0.511 960 F N 1.720 121.684 119.950 0.024 0.000 2.425 960 F HA 0.415 4.942 4.527 -0.001 0.000 0.331 960 F C 1.035 176.962 175.800 0.212 0.000 1.085 960 F CA -0.924 57.134 58.000 0.097 0.000 1.028 960 F CB 1.410 40.404 39.000 -0.010 0.000 1.177 960 F HN 0.293 nan 8.300 nan 0.000 0.487 961 E N -0.229 120.176 120.200 0.342 0.000 2.450 961 E HA 0.590 4.940 4.350 -0.001 0.000 0.248 961 E C -1.195 175.553 176.600 0.248 0.000 0.930 961 E CA -0.592 55.948 56.400 0.234 0.000 0.854 961 E CB 2.195 31.957 29.700 0.104 0.000 1.355 961 E HN 0.569 nan 8.360 nan 0.000 0.402 962 T N 0.475 115.070 114.554 0.069 0.000 2.883 962 T HA 0.489 4.839 4.350 -0.001 0.000 0.301 962 T C -1.473 173.207 174.700 -0.032 0.000 1.158 962 T CA -0.652 61.421 62.100 -0.045 0.000 1.007 962 T CB 1.103 69.816 68.868 -0.257 0.000 1.186 962 T HN 0.366 nan 8.240 nan 0.000 0.499 963 M N 3.653 123.246 119.600 -0.011 0.000 2.327 963 M HA 0.490 4.970 4.480 -0.001 0.000 0.298 963 M C -1.167 175.139 176.300 0.012 0.000 1.065 963 M CA -0.719 54.569 55.300 -0.020 0.000 0.916 963 M CB 1.715 34.308 32.600 -0.012 0.000 1.630 963 M HN 0.701 nan 8.290 nan 0.000 0.442 964 N N 3.406 122.072 118.700 -0.057 0.000 2.430 964 N HA 0.149 4.889 4.740 -0.001 0.000 0.265 964 N C 0.553 176.049 175.510 -0.024 0.000 1.100 964 N CA -0.124 52.917 53.050 -0.015 0.000 0.961 964 N CB 0.999 39.447 38.487 -0.065 0.000 1.075 964 N HN 0.777 nan 8.380 nan 0.000 0.478 965 M N 2.810 122.487 119.600 0.128 0.000 2.175 965 M HA -0.033 4.447 4.480 -0.001 0.000 0.264 965 M C 0.358 176.791 176.300 0.223 0.000 1.063 965 M CA 1.878 57.258 55.300 0.134 0.000 1.119 965 M CB -0.047 32.651 32.600 0.163 0.000 1.377 965 M HN 0.679 nan 8.290 nan 0.000 0.415 966 D N -1.753 118.750 120.400 0.172 0.000 2.305 966 D HA -0.023 4.616 4.640 -0.001 0.000 0.206 966 D C 1.740 178.155 176.300 0.192 0.000 0.974 966 D CA 1.457 55.590 54.000 0.222 0.000 0.871 966 D CB -0.135 40.752 40.800 0.146 0.000 0.947 966 D HN 0.537 nan 8.370 nan 0.000 0.516 967 T N -3.519 111.004 114.554 -0.052 0.000 3.022 967 T HA 0.297 4.646 4.350 -0.001 0.000 0.250 967 T C 1.844 176.055 174.700 -0.814 0.000 1.060 967 T CA 0.320 62.286 62.100 -0.223 0.000 1.013 967 T CB 0.263 69.029 68.868 -0.169 0.000 0.982 967 T HN 0.163 nan 8.240 nan 0.000 0.508 968 G N 1.646 109.684 108.800 -1.269 0.000 2.187 968 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.261 968 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.261 968 G C 0.268 174.609 174.900 -0.932 0.000 1.000 968 G CA 0.111 43.941 45.100 -2.117 0.000 0.718 968 G HN 1.255 nan 8.290 nan 0.000 0.519 969 A N -0.649 121.841 122.820 -0.550 0.000 2.331 969 A HA 0.779 5.099 4.320 -0.001 0.000 0.283 969 A C 0.060 177.525 177.584 -0.199 0.000 1.142 969 A CA -0.360 51.494 52.037 -0.304 0.000 0.812 969 A CB 1.119 19.991 19.000 -0.213 0.000 1.074 969 A HN 1.111 nan 8.150 nan 0.000 0.497 970 L N 2.128 123.267 121.223 -0.140 0.000 2.325 970 L HA 0.527 4.867 4.340 -0.001 0.000 0.279 970 L C -0.075 176.758 176.870 -0.062 0.000 1.054 970 L CA 0.379 55.168 54.840 -0.085 0.000 0.804 970 L CB 1.407 43.430 42.059 -0.060 0.000 1.200 970 L HN 0.795 nan 8.230 nan 0.000 0.436 971 Q N 4.333 124.107 119.800 -0.043 0.000 2.334 971 Q HA 0.461 4.801 4.340 -0.001 0.000 0.249 971 Q C -2.999 172.992 176.000 -0.014 0.000 0.909 971 Q CA -1.766 54.017 55.803 -0.033 0.000 0.823 971 Q CB 1.809 30.522 28.738 -0.043 0.000 1.353 971 Q HN 0.335 nan 8.270 nan 0.000 0.433 972 P HA 0.529 nan 4.420 nan 0.000 0.297 972 P C -0.016 177.286 177.300 0.005 0.000 1.331 972 P CA 0.345 63.456 63.100 0.019 0.000 0.803 972 P CB 1.676 33.391 31.700 0.025 0.000 0.929 973 G N 4.289 113.091 108.800 0.002 0.000 2.201 973 G HA2 0.056 4.016 3.960 -0.001 0.000 0.102 973 G HA3 0.056 4.016 3.960 -0.001 0.000 0.102 973 G C -2.367 172.486 174.900 -0.078 0.000 0.833 973 G CA -0.511 44.571 45.100 -0.029 0.000 1.207 973 G HN 0.526 nan 8.290 nan 0.000 0.435 974 P HA 0.569 nan 4.420 nan 0.000 0.268 974 P C -0.445 176.622 177.300 -0.389 0.000 1.282 974 P CA 0.522 63.391 63.100 -0.385 0.000 0.880 974 P CB 0.875 32.344 31.700 -0.385 0.000 0.971 975 A N 3.874 126.543 122.820 -0.252 0.000 2.923 975 A HA 0.326 4.646 4.320 -0.001 0.000 0.306 975 A C 0.142 177.755 177.584 0.049 0.000 1.542 975 A CA -0.559 51.539 52.037 0.102 0.000 1.225 975 A CB -0.588 18.590 19.000 0.298 0.000 1.147 975 A HN 0.458 nan 8.150 nan 0.000 0.542 976 Y N 1.654 122.018 120.300 0.107 0.000 2.788 976 Y HA 0.455 5.004 4.550 -0.001 0.000 0.224 976 Y C 0.846 176.844 175.900 0.163 0.000 0.961 976 Y CA -0.094 58.051 58.100 0.075 0.000 1.023 976 Y CB 0.055 38.495 38.460 -0.033 0.000 1.053 976 Y HN 0.337 nan 8.280 nan 0.000 0.465 977 L N -0.464 120.899 121.223 0.234 0.000 2.323 977 L HA 0.826 5.166 4.340 -0.001 0.000 0.265 977 L C -0.819 175.926 176.870 -0.207 0.000 1.012 977 L CA -0.990 53.931 54.840 0.135 0.000 0.820 977 L CB 2.098 44.168 42.059 0.018 0.000 1.334 977 L HN 0.425 nan 8.230 nan 0.000 0.427 978 A N 0.599 123.274 122.820 -0.242 0.000 2.566 978 A HA 0.640 4.960 4.320 -0.001 0.000 0.290 978 A C -1.613 175.709 177.584 -0.436 0.000 1.071 978 A CA -0.605 50.978 52.037 -0.756 0.000 0.658 978 A CB 0.686 18.689 19.000 -1.662 0.000 1.285 978 A HN 0.435 nan 8.150 nan 0.000 0.427 979 F N 1.426 121.140 119.950 -0.393 0.000 2.429 979 F HA 0.438 4.964 4.527 -0.001 0.000 0.348 979 F C -1.693 174.124 175.800 0.029 0.000 1.109 979 F CA -1.488 56.298 58.000 -0.356 0.000 1.232 979 F CB 1.093 39.397 39.000 -1.160 0.000 1.157 979 F HN 0.243 nan 8.300 nan 0.000 0.564 980 P HA 0.113 nan 4.420 nan 0.000 0.282 980 P C -0.955 176.561 177.300 0.359 0.000 1.274 980 P CA -0.213 63.105 63.100 0.362 0.000 0.770 980 P CB 1.460 33.302 31.700 0.236 0.000 0.867 981 L N 6.232 127.672 121.223 0.361 0.000 2.283 981 L HA 0.348 4.687 4.340 -0.001 0.000 0.281 981 L C -0.696 176.198 176.870 0.041 0.000 1.033 981 L CA -0.540 54.467 54.840 0.278 0.000 0.848 981 L CB 0.080 42.316 42.059 0.294 0.000 1.226 981 L HN 0.370 nan 8.230 nan 0.000 0.429 982 c N 3.744 122.247 118.600 -0.161 0.000 2.370 982 c HA 0.931 5.501 4.570 -0.001 0.000 0.354 982 c C 0.476 174.352 174.090 -0.358 0.000 1.218 982 c CA -0.636 55.452 56.329 -0.402 0.000 2.154 982 c CB 0.527 42.423 42.510 -1.024 0.000 2.391 982 c HN 0.956 nan 8.230 nan 0.000 0.540 983 A N 2.086 124.845 122.820 -0.102 0.000 2.408 983 A HA 0.708 5.028 4.320 -0.001 0.000 0.295 983 A C -1.322 176.433 177.584 0.285 0.000 1.040 983 A CA -0.348 51.753 52.037 0.107 0.000 0.707 983 A CB 0.899 19.941 19.000 0.070 0.000 1.235 983 A HN 0.875 nan 8.150 nan 0.000 0.418 984 L N 3.201 124.704 121.223 0.467 0.000 2.287 984 L HA 0.644 4.984 4.340 -0.001 0.000 0.287 984 L C 0.553 177.616 176.870 0.321 0.000 1.022 984 L CA 0.093 55.189 54.840 0.425 0.000 0.814 984 L CB 1.507 43.878 42.059 0.520 0.000 1.217 984 L HN 0.780 nan 8.230 nan 0.000 0.420 985 S N 6.342 122.174 115.700 0.220 0.000 2.549 985 S HA 0.647 5.116 4.470 -0.001 0.000 0.279 985 S C 0.015 174.719 174.600 0.172 0.000 1.321 985 S CA -0.421 57.883 58.200 0.174 0.000 1.054 985 S CB 0.113 63.385 63.200 0.119 0.000 0.899 985 S HN 0.692 nan 8.310 nan 0.000 0.497 986 I N 0.000 120.676 120.570 0.176 0.000 2.984 986 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 986 I CA 0.000 61.407 61.300 0.179 0.000 1.566 986 I CB 0.000 38.127 38.000 0.212 0.000 1.214 986 I HN 0.000 nan 8.210 nan 0.000 0.494