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 3bfj_1_L DATA FIRST_RESID 4 DATA SEQUENCE RMFDYLVPNV NFFGPNAISV VGERCQLLGG KKALLVTDKG LRXXKDGAVD DATA SEQUENCE KTLHYLREAG IEVAIFDGVE PNPKDTNVRD GLAVFRREQC DIIVTVGGGS DATA SEQUENCE PHDCGKGIGI AATHEGDLYQ YAGIETLTNP LPPIVAVNTT AGTASEVTRH DATA SEQUENCE CVLTNTETKV KFVIVSWRNL PSVSINDPLL MIGKPAALTA ATGMDALTHA DATA SEQUENCE VEAYISKDAN PVTDAAAMQA IRLIARNLRQ AVALGSNLQA REYMAYASLL DATA SEQUENCE AGMAFNNANL GYVHAMAHQL GGLYDMPHGV ANAVLLPHVA RYNLIANPEK DATA SEQUENCE FADIAELMGE NITGLSTLDA AEKAIAAITR LSMDIGIPQH LRDLGVKETD DATA SEQUENCE FPYMAEMALK DGNAFSNPRK GNEQEIAAIF RQAF 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.019 176.300 -0.469 0.000 0.893 4 R CA 0.000 55.916 56.100 -0.308 0.000 0.921 4 R CB 0.000 30.215 30.300 -0.142 0.000 0.687 5 M N 1.521 120.714 119.600 -0.679 0.000 2.393 5 M HA 0.588 5.068 4.480 -0.000 0.000 0.299 5 M C -1.799 174.061 176.300 -0.733 0.000 1.103 5 M CA -0.734 54.240 55.300 -0.543 0.000 0.910 5 M CB 2.124 34.582 32.600 -0.236 0.000 1.659 5 M HN 0.014 nan 8.290 nan 0.000 0.445 6 F N 1.274 121.233 119.950 0.015 0.000 2.577 6 F HA 0.524 5.051 4.527 -0.000 0.000 0.318 6 F C -0.183 175.638 175.800 0.035 0.000 1.065 6 F CA -0.698 57.320 58.000 0.031 0.000 0.929 6 F CB 1.436 40.465 39.000 0.048 0.000 1.237 6 F HN 0.552 nan 8.300 nan 0.000 0.468 7 D N -0.462 120.077 120.400 0.231 0.000 2.272 7 D HA 0.395 5.035 4.640 -0.000 0.000 0.247 7 D C -1.698 174.732 176.300 0.216 0.000 0.990 7 D CA -0.616 53.478 54.000 0.158 0.000 0.931 7 D CB 1.732 42.572 40.800 0.068 0.000 1.195 7 D HN 0.546 nan 8.370 nan 0.000 0.477 8 Y N 0.554 120.868 120.300 0.023 0.000 2.317 8 Y HA 0.340 4.890 4.550 -0.000 0.000 0.329 8 Y C -1.729 174.162 175.900 -0.015 0.000 1.101 8 Y CA -0.783 57.318 58.100 0.000 0.000 1.228 8 Y CB 0.790 39.247 38.460 -0.005 0.000 1.123 8 Y HN 0.406 nan 8.280 nan 0.000 0.457 9 L N 6.805 127.905 121.223 -0.205 0.000 2.325 9 L HA 0.911 5.251 4.340 -0.000 0.000 0.278 9 L C -0.912 175.810 176.870 -0.247 0.000 1.023 9 L CA -1.398 53.362 54.840 -0.132 0.000 0.811 9 L CB 1.822 43.838 42.059 -0.072 0.000 1.249 9 L HN 0.412 nan 8.230 nan 0.000 0.431 10 V N 3.213 123.060 119.914 -0.111 0.000 3.036 10 V HA 0.425 4.545 4.120 -0.000 0.000 0.288 10 V C -2.552 173.531 176.094 -0.019 0.000 1.407 10 V CA -1.344 60.894 62.300 -0.103 0.000 0.983 10 V CB 2.848 34.614 31.823 -0.094 0.000 1.128 10 V HN 0.558 nan 8.190 nan 0.000 0.439 11 P HA 0.168 nan 4.420 nan 0.000 0.264 11 P C 0.493 177.810 177.300 0.028 0.000 1.179 11 P CA 0.401 63.508 63.100 0.011 0.000 0.763 11 P CB 0.460 32.165 31.700 0.008 0.000 0.806 12 N N 1.446 120.170 118.700 0.040 0.000 2.060 12 N HA -0.103 4.637 4.740 -0.000 0.000 0.195 12 N C 0.076 175.594 175.510 0.013 0.000 1.028 12 N CA 1.252 54.324 53.050 0.036 0.000 0.861 12 N CB -0.115 38.401 38.487 0.048 0.000 1.029 12 N HN 0.163 nan 8.380 nan 0.000 0.428 13 V N 1.028 120.951 119.914 0.015 0.000 2.483 13 V HA 0.374 4.494 4.120 -0.000 0.000 0.297 13 V C -1.178 174.903 176.094 -0.021 0.000 1.027 13 V CA -0.831 61.449 62.300 -0.033 0.000 0.855 13 V CB 1.621 33.461 31.823 0.028 0.000 0.995 13 V HN 0.154 nan 8.190 nan 0.000 0.424 14 N N 4.296 122.921 118.700 -0.125 0.000 2.296 14 N HA 0.728 5.468 4.740 -0.000 0.000 0.294 14 N C -1.359 174.037 175.510 -0.190 0.000 1.033 14 N CA -0.364 52.685 53.050 -0.001 0.000 0.839 14 N CB 1.921 40.485 38.487 0.129 0.000 1.395 14 N HN 0.450 nan 8.380 nan 0.000 0.479 15 F N 2.200 122.200 119.950 0.084 0.000 2.495 15 F HA 0.673 5.200 4.527 -0.000 0.000 0.327 15 F C -0.437 175.437 175.800 0.124 0.000 1.103 15 F CA -0.780 57.198 58.000 -0.036 0.000 0.949 15 F CB 1.021 39.997 39.000 -0.041 0.000 1.142 15 F HN 0.403 nan 8.300 nan 0.000 0.457 16 F N -0.216 119.872 119.950 0.230 0.000 2.713 16 F HA 0.925 5.452 4.527 -0.000 0.000 0.311 16 F C -0.255 175.695 175.800 0.251 0.000 1.141 16 F CA -1.457 56.683 58.000 0.233 0.000 0.939 16 F CB 1.385 40.540 39.000 0.259 0.000 1.325 16 F HN 0.862 nan 8.300 nan 0.000 0.453 17 G N 0.464 109.601 108.800 0.562 0.000 2.570 17 G HA2 0.222 4.182 3.960 -0.000 0.000 0.686 17 G HA3 0.222 4.182 3.960 -0.000 0.000 0.686 17 G C -3.519 171.496 174.900 0.192 0.000 1.257 17 G CA -0.900 44.441 45.100 0.402 0.000 0.846 17 G HN 0.622 nan 8.290 nan 0.000 0.627 18 P HA 0.250 nan 4.420 nan 0.000 0.271 18 P C 0.494 177.825 177.300 0.053 0.000 1.216 18 P CA 0.579 63.718 63.100 0.065 0.000 0.776 18 P CB 0.822 32.545 31.700 0.038 0.000 0.881 19 N N 1.114 119.839 118.700 0.041 0.000 2.829 19 N HA -0.212 4.528 4.740 -0.000 0.000 0.250 19 N C 0.778 176.270 175.510 -0.030 0.000 1.090 19 N CA 1.061 54.122 53.050 0.019 0.000 0.781 19 N CB -1.658 36.843 38.487 0.023 0.000 1.124 19 N HN 0.443 nan 8.380 nan 0.000 0.559 20 A N -0.397 122.423 122.820 0.000 0.000 2.119 20 A HA 0.090 4.410 4.320 -0.000 0.000 0.216 20 A C 2.071 179.581 177.584 -0.123 0.000 1.152 20 A CA 1.053 53.074 52.037 -0.026 0.000 0.708 20 A CB -0.243 18.812 19.000 0.092 0.000 0.805 20 A HN 0.426 nan 8.150 nan 0.000 0.460 21 I N 1.073 121.586 120.570 -0.094 0.000 2.530 21 I HA -0.230 3.940 4.170 -0.000 0.000 0.257 21 I C 2.487 178.359 176.117 -0.409 0.000 1.179 21 I CA 1.817 63.043 61.300 -0.124 0.000 1.440 21 I CB -0.192 37.827 38.000 0.032 0.000 1.087 21 I HN 0.417 nan 8.210 nan 0.000 0.440 22 S N -0.420 114.885 115.700 -0.659 0.000 2.469 22 S HA -0.136 4.334 4.470 -0.000 0.000 0.238 22 S C 1.869 176.001 174.600 -0.780 0.000 0.998 22 S CA 1.093 58.520 58.200 -1.289 0.000 0.957 22 S CB -1.375 61.344 63.200 -0.801 0.000 0.764 22 S HN 0.466 nan 8.310 nan 0.000 0.514 23 V N 0.186 119.769 119.914 -0.551 0.000 3.354 23 V HA 0.102 4.222 4.120 -0.000 0.000 0.258 23 V C 2.258 178.130 176.094 -0.370 0.000 1.159 23 V CA 0.517 62.509 62.300 -0.515 0.000 1.125 23 V CB -1.013 30.275 31.823 -0.892 0.000 0.774 23 V HN 0.443 nan 8.190 nan 0.000 0.464 24 V N 0.771 120.522 119.914 -0.272 0.000 2.278 24 V HA -0.155 3.965 4.120 -0.000 0.000 0.251 24 V C 2.551 178.604 176.094 -0.068 0.000 1.062 24 V CA 2.733 64.960 62.300 -0.122 0.000 1.038 24 V CB -2.054 29.750 31.823 -0.031 0.000 0.646 24 V HN 0.506 nan 8.190 nan 0.000 0.447 25 G N -0.644 108.129 108.800 -0.046 0.000 2.394 25 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.214 25 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.214 25 G C 1.550 176.430 174.900 -0.034 0.000 1.176 25 G CA 0.766 45.859 45.100 -0.011 0.000 0.786 25 G HN 0.642 nan 8.290 nan 0.000 0.533 26 E N -0.013 120.147 120.200 -0.067 0.000 2.118 26 E HA -0.159 4.190 4.350 -0.000 0.000 0.195 26 E C 2.625 179.194 176.600 -0.052 0.000 0.992 26 E CA 0.563 56.925 56.400 -0.063 0.000 0.804 26 E CB 0.019 29.662 29.700 -0.095 0.000 0.741 26 E HN 0.104 nan 8.360 nan 0.000 0.458 27 R N 0.002 120.455 120.500 -0.078 0.000 2.115 27 R HA -0.064 4.276 4.340 -0.000 0.000 0.230 27 R C 2.352 178.654 176.300 0.004 0.000 1.111 27 R CA 0.928 57.008 56.100 -0.033 0.000 0.976 27 R CB -0.985 29.281 30.300 -0.057 0.000 0.870 27 R HN 0.363 nan 8.270 nan 0.000 0.445 28 C N 0.426 119.726 119.300 -0.001 0.000 2.457 28 C HA -0.023 4.437 4.460 -0.000 0.000 0.278 28 C C 2.634 177.631 174.990 0.011 0.000 1.309 28 C CA 0.289 59.315 59.018 0.014 0.000 1.735 28 C CB -0.678 27.071 27.740 0.015 0.000 1.992 28 C HN 0.512 nan 8.230 nan 0.000 0.493 29 Q N 0.448 120.250 119.800 0.003 0.000 2.112 29 Q HA -0.197 4.143 4.340 -0.000 0.000 0.206 29 Q C 2.108 178.114 176.000 0.010 0.000 0.987 29 Q CA 1.490 57.295 55.803 0.003 0.000 0.858 29 Q CB -0.248 28.488 28.738 -0.003 0.000 0.905 29 Q HN 0.679 nan 8.270 nan 0.000 0.420 30 L N -0.105 121.126 121.223 0.015 0.000 2.156 30 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 30 L C 1.824 178.711 176.870 0.029 0.000 1.095 30 L CA 0.596 55.451 54.840 0.024 0.000 0.770 30 L CB -0.079 42.001 42.059 0.035 0.000 0.914 30 L HN 0.214 nan 8.230 nan 0.000 0.439 31 L N -0.252 120.990 121.223 0.031 0.000 2.612 31 L HA 0.183 4.523 4.340 -0.000 0.000 0.230 31 L C 1.226 178.113 176.870 0.027 0.000 1.140 31 L CA 0.304 55.164 54.840 0.034 0.000 0.896 31 L CB -0.417 41.666 42.059 0.040 0.000 1.065 31 L HN 0.414 nan 8.230 nan 0.000 0.447 32 G N 0.503 109.316 108.800 0.020 0.000 2.198 32 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.257 32 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.257 32 G C 0.444 175.351 174.900 0.012 0.000 1.042 32 G CA -0.034 45.074 45.100 0.014 0.000 0.791 32 G HN 0.510 nan 8.290 nan 0.000 0.502 33 G N -0.308 108.500 108.800 0.014 0.000 2.356 33 G HA2 0.534 4.494 3.960 -0.000 0.000 0.300 33 G HA3 0.534 4.494 3.960 -0.000 0.000 0.300 33 G C 0.862 175.760 174.900 -0.003 0.000 1.107 33 G CA -0.137 44.969 45.100 0.011 0.000 0.960 33 G HN 0.278 nan 8.290 nan 0.000 0.418 34 K N 1.466 121.856 120.400 -0.016 0.000 2.166 34 K HA 0.076 4.396 4.320 -0.000 0.000 0.201 34 K C 0.771 177.352 176.600 -0.032 0.000 1.052 34 K CA 0.724 56.996 56.287 -0.024 0.000 0.969 34 K CB 0.400 32.882 32.500 -0.031 0.000 0.761 34 K HN 0.461 nan 8.250 nan 0.000 0.459 35 K N 0.204 120.576 120.400 -0.047 0.000 2.513 35 K HA 0.405 4.725 4.320 -0.000 0.000 0.251 35 K C -1.911 174.656 176.600 -0.055 0.000 0.939 35 K CA -0.340 55.914 56.287 -0.055 0.000 0.793 35 K CB 2.186 34.637 32.500 -0.081 0.000 1.241 35 K HN 0.012 nan 8.250 nan 0.000 0.431 36 A N 3.692 126.502 122.820 -0.017 0.000 2.317 36 A HA 0.541 4.861 4.320 -0.000 0.000 0.327 36 A C -1.286 176.323 177.584 0.043 0.000 1.178 36 A CA -0.714 51.337 52.037 0.024 0.000 0.817 36 A CB 0.849 19.876 19.000 0.045 0.000 1.189 36 A HN 0.655 nan 8.150 nan 0.000 0.489 37 L N 3.352 124.636 121.223 0.102 0.000 2.260 37 L HA 0.353 4.693 4.340 -0.000 0.000 0.289 37 L C -0.539 176.428 176.870 0.163 0.000 1.057 37 L CA -0.390 54.544 54.840 0.155 0.000 0.811 37 L CB 0.911 43.141 42.059 0.285 0.000 1.184 37 L HN 0.633 nan 8.230 nan 0.000 0.429 38 L N 7.478 128.790 121.223 0.149 0.000 2.268 38 L HA 0.340 4.680 4.340 -0.000 0.000 0.289 38 L C -0.815 176.159 176.870 0.173 0.000 1.064 38 L CA -0.132 54.790 54.840 0.136 0.000 0.824 38 L CB 1.132 43.252 42.059 0.101 0.000 1.202 38 L HN 0.351 nan 8.230 nan 0.000 0.433 39 V N 5.428 125.448 119.914 0.176 0.000 2.364 39 V HA 0.544 4.664 4.120 -0.000 0.000 0.272 39 V C 0.420 176.575 176.094 0.101 0.000 1.036 39 V CA -0.122 62.302 62.300 0.207 0.000 0.880 39 V CB 1.289 33.247 31.823 0.225 0.000 0.991 39 V HN 0.917 nan 8.190 nan 0.000 0.460 40 T N 2.806 117.380 114.554 0.033 0.000 2.711 40 T HA 0.288 4.638 4.350 -0.000 0.000 0.302 40 T C -1.366 173.279 174.700 -0.092 0.000 1.373 40 T CA -0.585 61.498 62.100 -0.027 0.000 1.000 40 T CB 1.976 70.838 68.868 -0.011 0.000 1.483 40 T HN 0.631 nan 8.240 nan 0.000 0.499 41 D N 1.023 121.376 120.400 -0.078 0.000 2.348 41 D HA 0.299 4.939 4.640 -0.000 0.000 0.249 41 D C 0.887 177.134 176.300 -0.088 0.000 1.110 41 D CA -0.494 53.453 54.000 -0.087 0.000 0.967 41 D CB 1.314 42.078 40.800 -0.059 0.000 1.139 41 D HN 0.363 nan 8.370 nan 0.000 0.466 42 K N 0.859 121.206 120.400 -0.089 0.000 2.097 42 K HA -0.074 4.246 4.320 -0.000 0.000 0.205 42 K C 1.815 178.389 176.600 -0.044 0.000 1.050 42 K CA 0.671 56.916 56.287 -0.071 0.000 0.938 42 K CB -0.473 31.987 32.500 -0.067 0.000 0.718 42 K HN 0.537 nan 8.250 nan 0.000 0.442 43 G N 1.481 110.259 108.800 -0.037 0.000 2.421 43 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 43 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 43 G C 1.673 176.562 174.900 -0.019 0.000 1.171 43 G CA 0.553 45.639 45.100 -0.024 0.000 0.775 43 G HN 0.143 nan 8.290 nan 0.000 0.543 44 L N 0.087 121.297 121.223 -0.021 0.000 2.027 44 L HA 0.093 4.433 4.340 -0.000 0.000 0.206 44 L C 2.055 178.920 176.870 -0.009 0.000 1.074 44 L CA 0.465 55.298 54.840 -0.011 0.000 0.745 44 L CB -0.361 41.691 42.059 -0.011 0.000 0.898 44 L HN 0.152 nan 8.230 nan 0.000 0.433 49 D N -1.974 118.422 120.400 -0.007 0.000 2.573 49 D HA 0.239 4.879 4.640 -0.000 0.000 0.118 49 D C 0.345 176.641 176.300 -0.008 0.000 1.480 49 D CA 0.394 54.390 54.000 -0.006 0.000 1.470 49 D CB 0.662 41.460 40.800 -0.002 0.000 2.083 49 D HN 0.186 nan 8.370 nan 0.000 0.220 50 G N -0.244 108.556 108.800 -0.000 0.000 2.927 50 G HA2 0.528 4.488 3.960 -0.000 0.000 0.234 50 G HA3 0.528 4.488 3.960 -0.000 0.000 0.234 50 G C -0.119 174.794 174.900 0.022 0.000 3.444 50 G CA 0.311 45.413 45.100 0.003 0.000 0.715 50 G HN 0.798 nan 8.290 nan 0.000 0.422 51 A N -0.727 122.111 122.820 0.031 0.000 1.546 51 A HA 0.581 4.901 4.320 -0.000 0.000 0.212 51 A C 2.036 179.653 177.584 0.055 0.000 1.754 51 A CA 1.497 53.560 52.037 0.044 0.000 1.318 51 A CB -0.484 18.535 19.000 0.032 0.000 1.228 51 A HN 1.576 nan 8.150 nan 0.000 0.426 52 V N -1.127 118.812 119.914 0.042 0.000 2.951 52 V HA 0.024 4.144 4.120 -0.000 0.000 0.255 52 V C 1.394 177.519 176.094 0.052 0.000 1.088 52 V CA 2.232 64.560 62.300 0.048 0.000 1.109 52 V CB -0.677 31.165 31.823 0.032 0.000 0.724 52 V HN 0.307 nan 8.190 nan 0.000 0.471 53 D N 1.092 121.516 120.400 0.041 0.000 2.117 53 D HA -0.081 4.559 4.640 -0.000 0.000 0.198 53 D C 2.182 178.516 176.300 0.058 0.000 0.982 53 D CA 1.293 55.314 54.000 0.035 0.000 0.828 53 D CB -0.183 40.621 40.800 0.007 0.000 0.967 53 D HN 0.379 nan 8.370 nan 0.000 0.464 54 K N 0.283 120.727 120.400 0.074 0.000 2.026 54 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 54 K C 2.205 178.950 176.600 0.242 0.000 1.048 54 K CA 1.229 57.595 56.287 0.132 0.000 0.929 54 K CB -1.245 31.362 32.500 0.179 0.000 0.713 54 K HN 0.230 nan 8.250 nan 0.000 0.439 55 T N 1.108 115.780 114.554 0.197 0.000 2.746 55 T HA -0.117 4.233 4.350 -0.000 0.000 0.267 55 T C 1.980 176.768 174.700 0.146 0.000 1.039 55 T CA 0.796 63.011 62.100 0.192 0.000 1.142 55 T CB -0.090 68.855 68.868 0.128 0.000 0.866 55 T HN -0.028 nan 8.240 nan 0.000 0.444 56 L N 0.805 122.090 121.223 0.103 0.000 2.042 56 L HA 0.008 4.348 4.340 -0.000 0.000 0.210 56 L C 2.411 179.310 176.870 0.048 0.000 1.076 56 L CA 2.252 57.132 54.840 0.067 0.000 0.749 56 L CB -1.108 40.983 42.059 0.054 0.000 0.893 56 L HN 0.567 nan 8.230 nan 0.000 0.432 57 H N -1.829 117.207 119.070 -0.057 0.000 2.293 57 H HA -0.212 4.344 4.556 -0.000 0.000 0.300 57 H C 2.106 177.328 175.328 -0.178 0.000 1.082 57 H CA 2.065 58.013 56.048 -0.166 0.000 1.308 57 H CB -0.335 29.242 29.762 -0.307 0.000 1.375 57 H HN 0.382 nan 8.280 nan 0.000 0.495 58 Y N -0.951 119.264 120.300 -0.141 0.000 2.314 58 Y HA -0.081 4.469 4.550 -0.000 0.000 0.293 58 Y C 2.341 178.158 175.900 -0.138 0.000 1.129 58 Y CA 0.417 58.406 58.100 -0.185 0.000 1.201 58 Y CB -0.045 38.389 38.460 -0.044 0.000 0.999 58 Y HN 0.229 nan 8.280 nan 0.000 0.541 59 L N 0.161 121.421 121.223 0.061 0.000 2.093 59 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 59 L C 2.118 178.975 176.870 -0.022 0.000 1.085 59 L CA 1.708 56.563 54.840 0.025 0.000 0.755 59 L CB -0.379 41.704 42.059 0.039 0.000 0.904 59 L HN 0.066 nan 8.230 nan 0.000 0.435 60 R N -1.263 119.200 120.500 -0.062 0.000 2.161 60 R HA -0.064 4.276 4.340 -0.000 0.000 0.213 60 R C 2.038 178.272 176.300 -0.110 0.000 1.055 60 R CA 0.741 56.796 56.100 -0.074 0.000 0.996 60 R CB -0.097 30.165 30.300 -0.064 0.000 0.901 60 R HN 0.396 nan 8.270 nan 0.000 0.456 61 E N 0.648 120.731 120.200 -0.196 0.000 2.208 61 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 61 E C 1.337 177.888 176.600 -0.083 0.000 0.988 61 E CA 0.833 57.119 56.400 -0.190 0.000 0.828 61 E CB 0.150 29.637 29.700 -0.354 0.000 0.763 61 E HN 0.332 nan 8.360 nan 0.000 0.478 62 A N -0.216 122.573 122.820 -0.051 0.000 2.218 62 A HA 0.269 4.589 4.320 -0.000 0.000 0.209 62 A C 1.590 179.160 177.584 -0.022 0.000 1.168 62 A CA 0.850 52.873 52.037 -0.023 0.000 0.804 62 A CB -0.001 18.994 19.000 -0.008 0.000 0.834 62 A HN 0.399 nan 8.150 nan 0.000 0.482 63 G N -1.304 107.479 108.800 -0.029 0.000 2.144 63 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.218 63 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.218 63 G C -0.135 174.754 174.900 -0.019 0.000 0.988 63 G CA 0.102 45.189 45.100 -0.023 0.000 0.659 63 G HN 0.339 nan 8.290 nan 0.000 0.522 64 I N 1.235 121.795 120.570 -0.017 0.000 2.315 64 I HA 0.508 4.678 4.170 -0.000 0.000 0.291 64 I C 0.491 176.601 176.117 -0.012 0.000 1.006 64 I CA -0.808 60.485 61.300 -0.012 0.000 1.265 64 I CB 1.464 39.462 38.000 -0.003 0.000 1.387 64 I HN 0.069 nan 8.210 nan 0.000 0.475 65 E N 4.058 124.250 120.200 -0.015 0.000 2.373 65 E HA 0.459 4.809 4.350 -0.000 0.000 0.263 65 E C -0.977 175.619 176.600 -0.007 0.000 1.073 65 E CA -0.031 56.361 56.400 -0.013 0.000 0.894 65 E CB 1.343 31.032 29.700 -0.019 0.000 1.008 65 E HN 0.314 nan 8.360 nan 0.000 0.420 66 V N 1.695 121.610 119.914 0.001 0.000 2.623 66 V HA 0.740 4.860 4.120 -0.000 0.000 0.304 66 V C -1.361 174.745 176.094 0.020 0.000 1.054 66 V CA -0.459 61.850 62.300 0.015 0.000 0.882 66 V CB 1.621 33.461 31.823 0.028 0.000 1.002 66 V HN 0.729 nan 8.190 nan 0.000 0.424 67 A N 6.912 129.749 122.820 0.028 0.000 2.317 67 A HA 0.864 5.184 4.320 -0.000 0.000 0.327 67 A C -0.552 177.083 177.584 0.086 0.000 1.178 67 A CA -0.601 51.464 52.037 0.046 0.000 0.817 67 A CB 0.865 19.884 19.000 0.033 0.000 1.189 67 A HN 1.204 nan 8.150 nan 0.000 0.489 68 I N -0.355 120.271 120.570 0.094 0.000 2.365 68 I HA 0.638 4.808 4.170 -0.000 0.000 0.291 68 I C -0.637 175.599 176.117 0.199 0.000 1.004 68 I CA -0.411 60.957 61.300 0.114 0.000 1.311 68 I CB 0.693 38.732 38.000 0.064 0.000 1.401 68 I HN 0.420 nan 8.210 nan 0.000 0.491 69 F N 6.221 126.197 119.950 0.043 0.000 2.500 69 F HA 0.474 5.001 4.527 -0.000 0.000 0.349 69 F C -0.444 175.375 175.800 0.032 0.000 1.127 69 F CA -1.129 56.895 58.000 0.041 0.000 0.998 69 F CB 1.162 40.195 39.000 0.055 0.000 1.237 69 F HN 0.716 nan 8.300 nan 0.000 0.439 70 D N 1.765 121.856 120.400 -0.516 0.000 2.501 70 D HA 0.210 4.850 4.640 -0.000 0.000 0.226 70 D C 1.218 177.154 176.300 -0.606 0.000 1.198 70 D CA -0.088 53.653 54.000 -0.433 0.000 0.830 70 D CB 0.407 41.088 40.800 -0.197 0.000 1.014 70 D HN 0.574 nan 8.370 nan 0.000 0.496 71 G N 0.284 108.321 108.800 -1.272 0.000 3.496 71 G HA2 0.285 4.245 3.960 -0.000 0.000 0.273 71 G HA3 0.285 4.245 3.960 -0.000 0.000 0.273 71 G C 0.002 174.644 174.900 -0.431 0.000 1.279 71 G CA -0.359 44.258 45.100 -0.805 0.000 1.041 71 G HN 0.193 nan 8.290 nan 0.000 0.539 72 V N 0.876 120.591 119.914 -0.332 0.000 2.432 72 V HA 0.215 4.335 4.120 -0.000 0.000 0.275 72 V C 0.181 176.236 176.094 -0.065 0.000 1.043 72 V CA -0.739 61.509 62.300 -0.087 0.000 0.925 72 V CB 1.343 33.140 31.823 -0.043 0.000 0.985 72 V HN 0.385 nan 8.190 nan 0.000 0.466 73 E N 6.375 126.564 120.200 -0.019 0.000 2.319 73 E HA 0.292 4.642 4.350 -0.000 0.000 0.268 73 E C -2.401 174.192 176.600 -0.013 0.000 1.050 73 E CA -1.899 54.491 56.400 -0.015 0.000 0.878 73 E CB 0.853 30.554 29.700 0.001 0.000 1.066 73 E HN 0.470 nan 8.360 nan 0.000 0.406 74 P HA -0.092 nan 4.420 nan 0.000 0.266 74 P C -0.832 176.470 177.300 0.002 0.000 1.215 74 P CA 0.367 63.466 63.100 -0.003 0.000 0.763 74 P CB 0.163 31.865 31.700 0.004 0.000 0.806 75 N N 1.125 119.824 118.700 -0.002 0.000 2.623 75 N HA -0.064 4.676 4.740 -0.000 0.000 0.271 75 N C -2.358 173.146 175.510 -0.009 0.000 1.206 75 N CA -0.404 52.641 53.050 -0.008 0.000 0.666 75 N CB -0.759 37.729 38.487 0.002 0.000 0.887 75 N HN 0.390 nan 8.380 nan 0.000 0.554 76 P HA 0.011 nan 4.420 nan 0.000 0.264 76 P C -0.231 177.067 177.300 -0.003 0.000 1.193 76 P CA 0.582 63.682 63.100 0.001 0.000 0.763 76 P CB 0.733 32.433 31.700 0.000 0.000 0.810 77 K N 2.631 123.048 120.400 0.027 0.000 2.123 77 K HA 0.138 4.458 4.320 -0.000 0.000 0.248 77 K C 1.202 177.838 176.600 0.061 0.000 0.969 77 K CA -0.496 55.813 56.287 0.037 0.000 0.882 77 K CB 0.917 33.443 32.500 0.043 0.000 1.080 77 K HN 0.419 nan 8.250 nan 0.000 0.441 78 D N -0.031 120.421 120.400 0.088 0.000 2.218 78 D HA -0.154 4.486 4.640 -0.000 0.000 0.204 78 D C 1.136 177.493 176.300 0.095 0.000 0.976 78 D CA 1.490 55.567 54.000 0.127 0.000 0.853 78 D CB -0.447 40.478 40.800 0.208 0.000 0.939 78 D HN 0.626 nan 8.370 nan 0.000 0.481 79 T N -1.971 112.631 114.554 0.080 0.000 2.951 79 T HA -0.070 4.280 4.350 -0.000 0.000 0.268 79 T C 1.629 176.389 174.700 0.099 0.000 1.073 79 T CA 0.995 63.140 62.100 0.075 0.000 1.134 79 T CB -0.741 68.166 68.868 0.065 0.000 0.884 79 T HN 0.262 nan 8.240 nan 0.000 0.479 80 N N 1.006 119.783 118.700 0.127 0.000 2.270 80 N HA -0.003 4.737 4.740 -0.000 0.000 0.181 80 N C 1.717 177.314 175.510 0.146 0.000 1.016 80 N CA 0.765 53.953 53.050 0.230 0.000 0.870 80 N CB -0.231 38.392 38.487 0.227 0.000 0.979 80 N HN 0.175 nan 8.380 nan 0.000 0.431 81 V N 1.257 121.208 119.914 0.062 0.000 2.307 81 V HA -0.162 3.958 4.120 -0.000 0.000 0.245 81 V C 2.284 178.330 176.094 -0.079 0.000 1.045 81 V CA 1.512 63.800 62.300 -0.021 0.000 1.024 81 V CB -0.417 31.416 31.823 0.016 0.000 0.651 81 V HN 0.251 nan 8.190 nan 0.000 0.449 82 R N -0.250 120.238 120.500 -0.020 0.000 2.120 82 R HA -0.148 4.192 4.340 -0.000 0.000 0.234 82 R C 2.022 178.286 176.300 -0.060 0.000 1.123 82 R CA 1.554 57.639 56.100 -0.025 0.000 0.975 82 R CB -0.269 30.040 30.300 0.016 0.000 0.866 82 R HN 0.564 nan 8.270 nan 0.000 0.446 83 D N -0.904 119.461 120.400 -0.058 0.000 2.123 83 D HA -0.063 4.577 4.640 -0.000 0.000 0.200 83 D C 1.766 177.841 176.300 -0.374 0.000 0.976 83 D CA 1.311 55.273 54.000 -0.064 0.000 0.831 83 D CB -0.330 40.562 40.800 0.154 0.000 0.974 83 D HN 0.339 nan 8.370 nan 0.000 0.469 84 G N 1.057 109.343 108.800 -0.857 0.000 2.408 84 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 84 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 84 G C 1.610 176.226 174.900 -0.473 0.000 1.150 84 G CA 0.322 44.622 45.100 -1.333 0.000 0.776 84 G HN 0.215 nan 8.290 nan 0.000 0.542 85 L N 1.424 122.482 121.223 -0.275 0.000 2.083 85 L HA 0.153 4.493 4.340 -0.000 0.000 0.209 85 L C 2.939 179.805 176.870 -0.007 0.000 1.083 85 L CA 2.011 56.786 54.840 -0.108 0.000 0.752 85 L CB -0.599 41.402 42.059 -0.096 0.000 0.899 85 L HN 0.215 nan 8.230 nan 0.000 0.433 86 A N -1.383 121.407 122.820 -0.051 0.000 2.015 86 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 86 A C 2.147 179.735 177.584 0.008 0.000 1.163 86 A CA 1.691 53.724 52.037 -0.007 0.000 0.646 86 A CB -0.816 18.179 19.000 -0.008 0.000 0.806 86 A HN 0.324 nan 8.150 nan 0.000 0.448 87 V N -1.749 118.152 119.914 -0.022 0.000 2.488 87 V HA -0.142 3.978 4.120 -0.000 0.000 0.246 87 V C 2.189 178.311 176.094 0.048 0.000 1.046 87 V CA 1.568 63.877 62.300 0.016 0.000 1.053 87 V CB -1.033 30.804 31.823 0.024 0.000 0.679 87 V HN 0.581 nan 8.190 nan 0.000 0.458 88 F N 1.108 121.006 119.950 -0.086 0.000 2.216 88 F HA -0.141 4.386 4.527 -0.000 0.000 0.300 88 F C 2.488 178.265 175.800 -0.038 0.000 1.085 88 F CA 1.716 59.682 58.000 -0.057 0.000 1.326 88 F CB -0.015 38.941 39.000 -0.074 0.000 1.027 88 F HN -0.030 nan 8.300 nan 0.000 0.497 89 R N -0.866 119.700 120.500 0.110 0.000 2.105 89 R HA 0.059 4.399 4.340 -0.000 0.000 0.214 89 R C 2.390 178.680 176.300 -0.016 0.000 1.091 89 R CA 0.545 56.671 56.100 0.043 0.000 1.007 89 R CB -0.316 30.035 30.300 0.086 0.000 0.912 89 R HN 0.150 nan 8.270 nan 0.000 0.450 90 R N 1.085 121.582 120.500 -0.004 0.000 2.092 90 R HA -0.078 4.262 4.340 -0.000 0.000 0.231 90 R C 0.809 177.092 176.300 -0.030 0.000 1.119 90 R CA 1.202 57.297 56.100 -0.010 0.000 0.970 90 R CB 0.265 30.569 30.300 0.006 0.000 0.864 90 R HN 0.082 nan 8.270 nan 0.000 0.440 91 E N 0.849 121.021 120.200 -0.047 0.000 2.465 91 E HA -0.021 4.329 4.350 -0.000 0.000 0.191 91 E C -0.369 176.161 176.600 -0.116 0.000 1.053 91 E CA 0.041 56.404 56.400 -0.063 0.000 0.869 91 E CB 0.320 29.994 29.700 -0.043 0.000 0.977 91 E HN 0.306 nan 8.360 nan 0.000 0.483 92 Q N -0.094 119.619 119.800 -0.146 0.000 2.454 92 Q HA -0.193 4.147 4.340 -0.000 0.000 0.341 92 Q C -0.597 175.232 176.000 -0.285 0.000 1.437 92 Q CA 0.258 55.951 55.803 -0.184 0.000 0.935 92 Q CB -2.044 26.628 28.738 -0.109 0.000 1.164 92 Q HN 0.299 nan 8.270 nan 0.000 0.373 93 C N -0.039 118.935 119.300 -0.544 0.000 2.382 93 C HA 0.251 4.711 4.460 -0.000 0.000 0.363 93 C C 1.662 176.235 174.990 -0.696 0.000 1.213 93 C CA -0.337 58.275 59.018 -0.677 0.000 2.363 93 C CB 1.211 28.413 27.740 -0.895 0.000 2.397 93 C HN 0.711 nan 8.230 nan 0.000 0.573 94 D N -0.459 119.738 120.400 -0.337 0.000 2.461 94 D HA 0.238 4.877 4.640 -0.000 0.000 0.266 94 D C 0.008 176.345 176.300 0.062 0.000 1.085 94 D CA 0.345 54.281 54.000 -0.106 0.000 0.887 94 D CB 0.522 41.284 40.800 -0.063 0.000 1.309 94 D HN 0.589 nan 8.370 nan 0.000 0.498 95 I N 0.721 121.336 120.570 0.075 0.000 2.934 95 I HA 0.394 4.564 4.170 -0.000 0.000 0.306 95 I C -1.383 174.865 176.117 0.218 0.000 1.110 95 I CA -0.991 60.397 61.300 0.148 0.000 1.019 95 I CB 2.691 40.737 38.000 0.076 0.000 1.227 95 I HN -0.245 nan 8.210 nan 0.000 0.434 96 I N 6.450 127.135 120.570 0.192 0.000 2.382 96 I HA 0.358 4.528 4.170 -0.000 0.000 0.286 96 I C -0.977 175.214 176.117 0.123 0.000 1.002 96 I CA -0.796 60.610 61.300 0.177 0.000 1.135 96 I CB 1.731 39.810 38.000 0.133 0.000 1.288 96 I HN 0.142 nan 8.210 nan 0.000 0.448 97 V N 4.944 124.931 119.914 0.123 0.000 2.347 97 V HA 0.331 4.451 4.120 -0.000 0.000 0.280 97 V C 0.318 176.490 176.094 0.130 0.000 1.021 97 V CA -0.477 61.891 62.300 0.112 0.000 0.847 97 V CB 1.612 33.492 31.823 0.095 0.000 0.990 97 V HN 0.824 nan 8.190 nan 0.000 0.444 98 T N 2.488 117.133 114.554 0.152 0.000 2.758 98 T HA 0.649 4.999 4.350 -0.000 0.000 0.285 98 T C -0.656 174.157 174.700 0.189 0.000 0.981 98 T CA -0.668 61.540 62.100 0.180 0.000 0.965 98 T CB 1.518 70.540 68.868 0.257 0.000 0.927 98 T HN 0.448 nan 8.240 nan 0.000 0.448 99 V N 3.916 123.896 119.914 0.111 0.000 2.409 99 V HA 0.865 4.984 4.120 -0.000 0.000 0.291 99 V C 0.328 176.423 176.094 0.001 0.000 1.020 99 V CA 1.041 63.396 62.300 0.091 0.000 0.848 99 V CB 0.588 32.461 31.823 0.083 0.000 0.990 99 V HN 1.596 nan 8.190 nan 0.000 0.430 100 G N 4.184 112.968 108.800 -0.026 0.000 2.320 100 G HA2 0.389 4.349 3.960 -0.000 0.000 0.274 100 G HA3 0.389 4.349 3.960 -0.000 0.000 0.274 100 G C 0.075 174.851 174.900 -0.207 0.000 1.324 100 G CA -0.023 45.015 45.100 -0.104 0.000 0.957 100 G HN 1.330 nan 8.290 nan 0.000 0.481 101 G N -0.876 107.827 108.800 -0.161 0.000 2.624 101 G HA2 0.541 4.501 3.960 -0.000 0.000 0.217 101 G HA3 0.541 4.501 3.960 -0.000 0.000 0.217 101 G C 1.625 176.398 174.900 -0.213 0.000 1.506 101 G CA 0.940 45.986 45.100 -0.089 0.000 1.072 101 G HN 1.807 nan 8.290 nan 0.000 0.568 102 G N -0.264 108.537 108.800 0.001 0.000 2.514 102 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 102 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 102 G C 2.124 177.014 174.900 -0.016 0.000 1.198 102 G CA 1.817 46.954 45.100 0.062 0.000 0.780 102 G HN 0.528 nan 8.290 nan 0.000 0.565 103 S N 1.919 117.591 115.700 -0.046 0.000 2.404 103 S HA -0.144 4.326 4.470 -0.000 0.000 0.230 103 S C 0.351 174.922 174.600 -0.049 0.000 1.046 103 S CA 2.088 60.264 58.200 -0.040 0.000 1.135 103 S CB -1.116 62.061 63.200 -0.037 0.000 1.056 103 S HN 0.320 nan 8.310 nan 0.000 0.426 104 P HA -0.087 nan 4.420 nan 0.000 0.218 104 P C 0.761 178.058 177.300 -0.005 0.000 1.148 104 P CA 1.291 64.346 63.100 -0.076 0.000 0.822 104 P CB -0.113 31.500 31.700 -0.146 0.000 0.784 105 H N -0.956 118.143 119.070 0.048 0.000 2.276 105 H HA -0.100 4.456 4.556 -0.000 0.000 0.301 105 H C 1.725 177.068 175.328 0.025 0.000 1.073 105 H CA 1.025 57.098 56.048 0.042 0.000 1.311 105 H CB -0.482 29.308 29.762 0.047 0.000 1.379 105 H HN 0.075 nan 8.280 nan 0.000 0.494 106 D N 0.229 120.712 120.400 0.140 0.000 2.149 106 D HA -0.183 4.457 4.640 -0.000 0.000 0.198 106 D C 2.290 178.607 176.300 0.028 0.000 0.990 106 D CA 0.830 54.864 54.000 0.056 0.000 0.839 106 D CB -0.641 40.169 40.800 0.016 0.000 0.948 106 D HN 0.331 nan 8.370 nan 0.000 0.460 107 C N 0.778 120.106 119.300 0.046 0.000 2.436 107 C HA -0.023 4.437 4.460 -0.000 0.000 0.277 107 C C 2.921 177.940 174.990 0.049 0.000 1.241 107 C CA 1.528 60.581 59.018 0.058 0.000 1.721 107 C CB -1.097 26.709 27.740 0.111 0.000 2.043 107 C HN 0.425 nan 8.230 nan 0.000 0.472 108 G N 0.269 109.114 108.800 0.075 0.000 2.476 108 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 108 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 108 G C 1.742 176.638 174.900 -0.006 0.000 1.164 108 G CA 1.110 46.242 45.100 0.055 0.000 0.768 108 G HN 0.705 nan 8.290 nan 0.000 0.560 109 K N 0.129 120.532 120.400 0.005 0.000 2.044 109 K HA -0.091 4.229 4.320 -0.000 0.000 0.210 109 K C 2.777 179.335 176.600 -0.070 0.000 1.049 109 K CA 1.117 57.381 56.287 -0.037 0.000 0.927 109 K CB -0.540 31.946 32.500 -0.023 0.000 0.713 109 K HN 0.291 nan 8.250 nan 0.000 0.443 110 G N 1.463 110.233 108.800 -0.051 0.000 2.418 110 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 110 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 110 G C 1.519 176.366 174.900 -0.088 0.000 1.158 110 G CA 0.794 45.863 45.100 -0.052 0.000 0.771 110 G HN 0.160 nan 8.290 nan 0.000 0.545 111 I N 1.334 121.834 120.570 -0.116 0.000 2.264 111 I HA -0.107 4.063 4.170 -0.000 0.000 0.248 111 I C 3.030 178.950 176.117 -0.329 0.000 1.111 111 I CA 1.003 62.174 61.300 -0.215 0.000 1.382 111 I CB -0.331 37.535 38.000 -0.223 0.000 1.060 111 I HN 0.248 nan 8.210 nan 0.000 0.418 112 G N 1.097 109.734 108.800 -0.271 0.000 2.418 112 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.217 112 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.217 112 G C 1.661 176.445 174.900 -0.192 0.000 1.158 112 G CA 0.649 45.585 45.100 -0.274 0.000 0.771 112 G HN 0.325 nan 8.290 nan 0.000 0.545 113 I N 1.461 121.942 120.570 -0.148 0.000 2.142 113 I HA -0.114 4.056 4.170 -0.000 0.000 0.240 113 I C 3.122 179.197 176.117 -0.070 0.000 1.078 113 I CA 1.137 62.364 61.300 -0.122 0.000 1.343 113 I CB -0.215 37.656 38.000 -0.215 0.000 1.046 113 I HN 0.202 nan 8.210 nan 0.000 0.405 114 A N 0.405 123.170 122.820 -0.091 0.000 2.239 114 A HA 0.193 4.513 4.320 -0.000 0.000 0.209 114 A C 2.157 179.699 177.584 -0.069 0.000 1.171 114 A CA 1.285 53.295 52.037 -0.046 0.000 0.768 114 A CB -0.555 18.431 19.000 -0.023 0.000 0.790 114 A HN 0.444 nan 8.150 nan 0.000 0.478 115 A N -1.599 121.137 122.820 -0.141 0.000 2.348 115 A HA 0.316 4.636 4.320 -0.000 0.000 0.224 115 A C 1.443 178.967 177.584 -0.100 0.000 1.227 115 A CA 1.196 53.144 52.037 -0.149 0.000 0.885 115 A CB 0.061 18.842 19.000 -0.365 0.000 0.933 115 A HN 0.311 nan 8.150 nan 0.000 0.506 116 T N -1.500 112.992 114.554 -0.103 0.000 3.041 116 T HA 0.274 4.624 4.350 -0.000 0.000 0.276 116 T C -0.098 174.336 174.700 -0.442 0.000 0.948 116 T CA 0.057 62.030 62.100 -0.213 0.000 0.885 116 T CB -0.003 68.731 68.868 -0.224 0.000 1.175 116 T HN 0.506 nan 8.240 nan 0.000 0.529 117 H N 0.739 119.715 119.070 -0.156 0.000 2.894 117 H HA 0.604 5.160 4.556 -0.000 0.000 0.368 117 H C -0.594 174.742 175.328 0.014 0.000 1.181 117 H CA -1.033 54.921 56.048 -0.157 0.000 1.146 117 H CB 0.971 30.396 29.762 -0.562 0.000 1.839 117 H HN -0.045 nan 8.280 nan 0.000 0.557 118 E N 0.631 121.013 120.200 0.302 0.000 2.558 118 E HA 0.075 4.425 4.350 -0.000 0.000 0.255 118 E C 0.415 177.147 176.600 0.221 0.000 0.968 118 E CA 0.319 56.858 56.400 0.232 0.000 0.939 118 E CB 0.188 30.015 29.700 0.212 0.000 0.921 118 E HN 0.796 nan 8.360 nan 0.000 0.477 119 G N 5.121 113.994 108.800 0.122 0.000 2.406 119 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.291 119 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.291 119 G C -0.132 174.828 174.900 0.100 0.000 0.640 119 G CA 0.668 45.825 45.100 0.095 0.000 2.035 119 G HN 0.634 nan 8.290 nan 0.000 0.489 120 D N 0.232 120.720 120.400 0.148 0.000 4.512 120 D HA 0.366 5.006 4.640 -0.000 0.000 0.329 120 D C 1.027 177.435 176.300 0.179 0.000 1.683 120 D CA 0.377 54.453 54.000 0.127 0.000 0.980 120 D CB 0.406 41.250 40.800 0.074 0.000 1.476 120 D HN 0.328 nan 8.370 nan 0.000 0.668 121 L N -1.588 119.750 121.223 0.192 0.000 1.509 121 L HA 0.278 4.618 4.340 -0.000 0.000 0.076 121 L C 1.673 178.643 176.870 0.167 0.000 1.566 121 L CA -0.496 54.501 54.840 0.261 0.000 1.065 121 L CB -0.301 41.925 42.059 0.277 0.000 2.100 121 L HN 0.330 nan 8.230 nan 0.000 0.434 122 Y N 1.941 122.035 120.300 -0.344 0.000 2.425 122 Y HA -0.218 4.332 4.550 -0.000 0.000 0.285 122 Y C 2.639 178.286 175.900 -0.423 0.000 1.170 122 Y CA 2.196 59.799 58.100 -0.827 0.000 1.304 122 Y CB -0.328 37.722 38.460 -0.683 0.000 0.972 122 Y HN 0.481 nan 8.280 nan 0.000 0.558 123 Q N -1.282 118.352 119.800 -0.277 0.000 2.226 123 Q HA -0.213 4.127 4.340 -0.000 0.000 0.204 123 Q C 0.660 176.349 176.000 -0.518 0.000 0.975 123 Q CA 1.575 57.109 55.803 -0.447 0.000 0.866 123 Q CB -0.203 28.228 28.738 -0.512 0.000 0.915 123 Q HN 0.654 nan 8.270 nan 0.000 0.440 124 Y N -0.636 119.593 120.300 -0.118 0.000 2.571 124 Y HA 0.394 4.944 4.550 -0.000 0.000 0.275 124 Y C 0.320 176.203 175.900 -0.028 0.000 1.179 124 Y CA -0.294 57.760 58.100 -0.077 0.000 1.242 124 Y CB 0.263 38.672 38.460 -0.085 0.000 1.126 124 Y HN 0.035 nan 8.280 nan 0.000 0.524 125 A N 0.871 123.709 122.820 0.031 0.000 2.488 125 A HA 0.543 4.863 4.320 -0.000 0.000 0.249 125 A C 1.022 178.631 177.584 0.041 0.000 1.083 125 A CA 1.003 53.106 52.037 0.111 0.000 0.768 125 A CB -0.605 18.408 19.000 0.022 0.000 1.017 125 A HN 0.639 nan 8.150 nan 0.000 0.496 126 G N 0.984 109.836 108.800 0.087 0.000 2.343 126 G HA2 0.338 4.298 3.960 -0.000 0.000 0.562 126 G HA3 0.338 4.298 3.960 -0.000 0.000 0.562 126 G C -0.154 174.777 174.900 0.051 0.000 1.269 126 G CA -0.186 44.944 45.100 0.050 0.000 1.011 126 G HN 1.820 nan 8.290 nan 0.000 0.498 127 I N -1.677 118.912 120.570 0.032 0.000 2.926 127 I HA 0.681 4.851 4.170 -0.000 0.000 0.198 127 I C 1.029 177.165 176.117 0.032 0.000 1.339 127 I CA -0.270 61.047 61.300 0.028 0.000 0.659 127 I CB -0.151 37.859 38.000 0.015 0.000 1.805 127 I HN 0.528 nan 8.210 nan 0.000 0.995 128 E N 0.609 120.834 120.200 0.043 0.000 2.244 128 E HA -0.030 4.320 4.350 -0.000 0.000 0.243 128 E C -0.005 176.635 176.600 0.065 0.000 1.250 128 E CA 0.855 57.297 56.400 0.071 0.000 0.988 128 E CB -0.710 29.056 29.700 0.110 0.000 1.095 128 E HN 0.695 nan 8.360 nan 0.000 0.454 129 T N 0.159 114.741 114.554 0.047 0.000 3.200 129 T HA 0.287 4.637 4.350 -0.000 0.000 0.284 129 T C -0.113 174.627 174.700 0.067 0.000 1.009 129 T CA -0.593 61.552 62.100 0.076 0.000 0.907 129 T CB 0.162 69.088 68.868 0.096 0.000 1.120 129 T HN 0.020 nan 8.240 nan 0.000 0.534 130 L N 2.260 123.466 121.223 -0.029 0.000 2.305 130 L HA 0.544 4.884 4.340 -0.000 0.000 0.284 130 L C 1.207 178.115 176.870 0.064 0.000 1.013 130 L CA -0.108 54.641 54.840 -0.153 0.000 0.819 130 L CB 1.734 43.573 42.059 -0.367 0.000 1.227 130 L HN 0.182 nan 8.230 nan 0.000 0.417 131 T N 0.261 114.964 114.554 0.248 0.000 3.010 131 T HA 0.194 4.544 4.350 -0.000 0.000 0.252 131 T C 0.673 175.431 174.700 0.098 0.000 1.047 131 T CA 0.322 62.523 62.100 0.169 0.000 1.140 131 T CB 0.032 68.982 68.868 0.137 0.000 0.885 131 T HN 0.427 nan 8.240 nan 0.000 0.464 132 N N 2.288 121.023 118.700 0.058 0.000 2.417 132 N HA 0.362 5.102 4.740 -0.000 0.000 0.300 132 N C -3.053 172.383 175.510 -0.123 0.000 1.102 132 N CA -1.942 51.025 53.050 -0.140 0.000 0.886 132 N CB 1.341 39.604 38.487 -0.374 0.000 1.203 132 N HN 0.105 nan 8.380 nan 0.000 0.496 133 P HA 0.166 nan 4.420 nan 0.000 0.276 133 P C 0.144 177.370 177.300 -0.122 0.000 1.235 133 P CA -0.134 62.870 63.100 -0.160 0.000 0.772 133 P CB 0.807 32.446 31.700 -0.102 0.000 0.871 134 L N 4.457 125.605 121.223 -0.125 0.000 2.468 134 L HA 0.269 4.609 4.340 -0.000 0.000 0.253 134 L C -1.469 175.362 176.870 -0.066 0.000 1.237 134 L CA -1.910 52.871 54.840 -0.098 0.000 0.823 134 L CB -0.879 41.111 42.059 -0.115 0.000 1.124 134 L HN 0.271 nan 8.230 nan 0.000 0.504 135 P HA 0.154 nan 4.420 nan 0.000 0.272 135 P C -2.568 174.745 177.300 0.022 0.000 1.223 135 P CA -1.349 61.769 63.100 0.030 0.000 0.784 135 P CB -0.349 31.428 31.700 0.128 0.000 0.923 136 P HA 0.128 nan 4.420 nan 0.000 0.264 136 P C -0.293 177.035 177.300 0.047 0.000 1.193 136 P CA 0.720 63.841 63.100 0.036 0.000 0.763 136 P CB 0.383 32.110 31.700 0.045 0.000 0.810 137 I N 3.139 123.728 120.570 0.031 0.000 2.389 137 I HA 0.208 4.378 4.170 -0.000 0.000 0.288 137 I C -0.052 176.093 176.117 0.047 0.000 0.999 137 I CA -1.072 60.252 61.300 0.039 0.000 1.129 137 I CB 2.051 40.059 38.000 0.015 0.000 1.288 137 I HN -0.003 nan 8.210 nan 0.000 0.444 138 V N 6.190 126.141 119.914 0.062 0.000 2.318 138 V HA 0.473 4.593 4.120 -0.000 0.000 0.271 138 V C 0.465 176.604 176.094 0.075 0.000 1.030 138 V CA -0.546 61.793 62.300 0.065 0.000 0.844 138 V CB 1.155 33.014 31.823 0.061 0.000 1.015 138 V HN 0.804 nan 8.190 nan 0.000 0.460 139 A N 5.053 127.906 122.820 0.054 0.000 2.260 139 A HA 0.666 4.986 4.320 -0.000 0.000 0.312 139 A C -0.294 177.335 177.584 0.075 0.000 1.321 139 A CA -0.396 51.664 52.037 0.039 0.000 0.928 139 A CB 1.086 20.006 19.000 -0.133 0.000 1.158 139 A HN 1.013 nan 8.150 nan 0.000 0.542 140 V N 4.321 124.340 119.914 0.175 0.000 2.370 140 V HA 0.399 4.519 4.120 -0.000 0.000 0.279 140 V C -0.135 176.143 176.094 0.306 0.000 1.029 140 V CA -0.723 61.688 62.300 0.185 0.000 0.870 140 V CB 1.033 32.938 31.823 0.136 0.000 0.984 140 V HN 0.910 nan 8.190 nan 0.000 0.451 141 N N 3.851 122.700 118.700 0.248 0.000 2.430 141 N HA 0.398 5.138 4.740 -0.000 0.000 0.292 141 N C 0.097 175.716 175.510 0.182 0.000 1.051 141 N CA -0.375 52.852 53.050 0.296 0.000 0.917 141 N CB 1.870 40.496 38.487 0.231 0.000 1.164 141 N HN 0.739 nan 8.380 nan 0.000 0.484 142 T N 0.947 115.589 114.554 0.147 0.000 3.091 142 T HA 0.151 4.501 4.350 -0.000 0.000 0.277 142 T C -0.504 174.243 174.700 0.078 0.000 0.996 142 T CA 0.211 62.366 62.100 0.091 0.000 0.897 142 T CB 0.373 69.277 68.868 0.060 0.000 1.109 142 T HN 0.393 nan 8.240 nan 0.000 0.534 143 T N 1.994 116.610 114.554 0.103 0.000 2.928 143 T HA 0.558 4.908 4.350 -0.000 0.000 0.296 143 T C -0.255 174.510 174.700 0.107 0.000 1.000 143 T CA -0.530 61.626 62.100 0.093 0.000 0.989 143 T CB 1.505 70.430 68.868 0.094 0.000 1.005 143 T HN 0.049 nan 8.240 nan 0.000 0.442 144 A N 2.492 125.361 122.820 0.082 0.000 3.118 144 A HA 0.616 4.936 4.320 -0.000 0.000 0.256 144 A C 1.245 178.891 177.584 0.104 0.000 1.667 144 A CA 0.229 52.315 52.037 0.083 0.000 1.338 144 A CB -0.790 18.238 19.000 0.046 0.000 1.127 144 A HN 0.984 nan 8.150 nan 0.000 0.634 145 G N -0.639 108.250 108.800 0.149 0.000 2.675 145 G HA2 0.100 4.060 3.960 -0.000 0.000 0.202 145 G HA3 0.100 4.060 3.960 -0.000 0.000 0.202 145 G C 1.359 176.445 174.900 0.310 0.000 1.252 145 G CA 0.996 46.203 45.100 0.179 0.000 0.627 145 G HN 0.641 nan 8.290 nan 0.000 0.921 146 T N -1.680 113.062 114.554 0.314 0.000 2.983 146 T HA 0.400 4.750 4.350 -0.000 0.000 0.250 146 T C 1.816 176.735 174.700 0.364 0.000 1.037 146 T CA 1.672 64.009 62.100 0.395 0.000 1.142 146 T CB -0.128 68.908 68.868 0.281 0.000 0.876 146 T HN 1.746 nan 8.240 nan 0.000 0.455 147 A N 0.751 123.734 122.820 0.272 0.000 2.872 147 A HA -0.191 4.129 4.320 -0.000 0.000 0.273 147 A C 1.655 179.309 177.584 0.117 0.000 1.442 147 A CA 1.056 53.200 52.037 0.178 0.000 0.801 147 A CB -2.596 16.511 19.000 0.178 0.000 1.031 147 A HN 0.657 nan 8.150 nan 0.000 0.582 148 S N 0.384 116.182 115.700 0.164 0.000 2.419 148 S HA -0.152 4.318 4.470 -0.000 0.000 0.233 148 S C 1.766 176.327 174.600 -0.065 0.000 1.016 148 S CA 1.134 59.405 58.200 0.120 0.000 0.974 148 S CB -0.230 63.116 63.200 0.243 0.000 0.786 148 S HN 1.017 nan 8.310 nan 0.000 0.492 149 E N 1.181 121.234 120.200 -0.245 0.000 2.515 149 E HA -0.019 4.331 4.350 -0.000 0.000 0.201 149 E C 1.063 177.566 176.600 -0.161 0.000 1.071 149 E CA 0.481 56.655 56.400 -0.377 0.000 0.880 149 E CB -0.096 29.310 29.700 -0.490 0.000 0.828 149 E HN 0.391 nan 8.360 nan 0.000 0.540 150 V N 0.389 120.232 119.914 -0.117 0.000 3.252 150 V HA 0.163 4.283 4.120 -0.000 0.000 0.320 150 V C -0.057 175.942 176.094 -0.159 0.000 1.459 150 V CA 0.199 62.431 62.300 -0.112 0.000 1.095 150 V CB 0.849 32.614 31.823 -0.097 0.000 0.997 150 V HN 0.170 nan 8.190 nan 0.000 0.469 151 T N 0.290 114.762 114.554 -0.137 0.000 2.924 151 T HA 0.359 4.709 4.350 -0.000 0.000 0.291 151 T C 0.951 175.564 174.700 -0.145 0.000 1.045 151 T CA -0.639 61.370 62.100 -0.151 0.000 1.015 151 T CB 1.524 70.364 68.868 -0.046 0.000 1.103 151 T HN 0.430 nan 8.240 nan 0.000 0.496 152 R N 1.412 121.747 120.500 -0.276 0.000 2.317 152 R HA 0.144 4.484 4.340 -0.000 0.000 0.208 152 R C -0.565 175.518 176.300 -0.362 0.000 0.914 152 R CA 0.038 55.942 56.100 -0.326 0.000 1.060 152 R CB -0.318 29.769 30.300 -0.355 0.000 1.015 152 R HN 0.557 nan 8.270 nan 0.000 0.498 153 H N 0.030 119.078 119.070 -0.037 0.000 2.467 153 H HA 0.345 4.901 4.556 -0.000 0.000 0.331 153 H C -0.840 174.474 175.328 -0.023 0.000 1.120 153 H CA -0.551 55.490 56.048 -0.011 0.000 1.270 153 H CB 1.763 31.546 29.762 0.035 0.000 1.466 153 H HN 0.093 nan 8.280 nan 0.000 0.504 154 C N 4.339 123.681 119.300 0.070 0.000 2.346 154 C HA 0.574 5.034 4.460 -0.000 0.000 0.326 154 C C -0.622 174.329 174.990 -0.065 0.000 1.224 154 C CA -0.580 58.437 59.018 -0.002 0.000 1.408 154 C CB -0.435 27.281 27.740 -0.038 0.000 2.089 154 C HN 0.726 nan 8.230 nan 0.000 0.456 155 V N 9.147 129.000 119.914 -0.101 0.000 2.349 155 V HA 0.592 4.712 4.120 -0.000 0.000 0.284 155 V C -1.113 174.808 176.094 -0.288 0.000 1.014 155 V CA -0.296 61.880 62.300 -0.206 0.000 0.826 155 V CB 0.923 32.664 31.823 -0.137 0.000 1.009 155 V HN 0.796 nan 8.190 nan 0.000 0.431 156 L N 4.760 125.645 121.223 -0.563 0.000 2.332 156 L HA 0.699 5.039 4.340 -0.000 0.000 0.269 156 L C 0.614 177.234 176.870 -0.416 0.000 1.016 156 L CA -0.188 54.363 54.840 -0.481 0.000 0.809 156 L CB 1.933 43.696 42.059 -0.494 0.000 1.280 156 L HN 0.559 nan 8.230 nan 0.000 0.447 157 T N 0.815 115.285 114.554 -0.139 0.000 2.829 157 T HA 0.290 4.640 4.350 -0.000 0.000 0.282 157 T C 0.043 174.816 174.700 0.122 0.000 0.990 157 T CA -0.448 61.652 62.100 -0.000 0.000 1.028 157 T CB 0.936 69.803 68.868 -0.002 0.000 0.951 157 T HN 0.384 nan 8.240 nan 0.000 0.460 158 N N 1.201 119.999 118.700 0.164 0.000 2.419 158 N HA 0.220 4.960 4.740 -0.000 0.000 0.264 158 N C 1.200 176.701 175.510 -0.014 0.000 1.031 158 N CA -0.097 52.990 53.050 0.060 0.000 0.951 158 N CB 0.820 39.185 38.487 -0.203 0.000 1.101 158 N HN 0.469 nan 8.380 nan 0.000 0.488 159 T N 1.482 116.032 114.554 -0.006 0.000 2.915 159 T HA -0.126 4.224 4.350 -0.000 0.000 0.269 159 T C 1.340 176.020 174.700 -0.033 0.000 1.071 159 T CA 1.062 63.156 62.100 -0.009 0.000 1.132 159 T CB -0.088 68.784 68.868 0.007 0.000 0.878 159 T HN 0.564 nan 8.240 nan 0.000 0.479 160 E N 1.333 121.492 120.200 -0.067 0.000 2.028 160 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 160 E C 2.382 178.938 176.600 -0.073 0.000 0.984 160 E CA 1.628 57.985 56.400 -0.072 0.000 0.800 160 E CB -0.185 29.458 29.700 -0.096 0.000 0.758 160 E HN 0.606 nan 8.360 nan 0.000 0.448 161 T N -3.085 111.402 114.554 -0.113 0.000 3.065 161 T HA 0.180 4.530 4.350 -0.000 0.000 0.252 161 T C 1.063 175.741 174.700 -0.037 0.000 1.099 161 T CA 0.791 62.842 62.100 -0.081 0.000 1.063 161 T CB -0.284 68.511 68.868 -0.122 0.000 0.948 161 T HN 0.288 nan 8.240 nan 0.000 0.506 162 K N -0.739 119.641 120.400 -0.033 0.000 3.096 162 K HA 0.195 4.515 4.320 -0.000 0.000 0.266 162 K C 0.113 176.720 176.600 0.013 0.000 1.043 162 K CA 1.217 57.500 56.287 -0.006 0.000 0.758 162 K CB -2.947 29.551 32.500 -0.004 0.000 1.260 162 K HN 1.922 nan 8.250 nan 0.000 0.481 163 V N -0.158 119.767 119.914 0.019 0.000 2.808 163 V HA 0.733 4.853 4.120 -0.000 0.000 0.308 163 V C 0.227 176.377 176.094 0.094 0.000 1.099 163 V CA -1.035 61.297 62.300 0.053 0.000 0.920 163 V CB 1.734 33.595 31.823 0.064 0.000 1.014 163 V HN 0.364 nan 8.190 nan 0.000 0.425 164 K N 3.252 123.699 120.400 0.078 0.000 2.295 164 K HA 0.686 5.006 4.320 -0.000 0.000 0.270 164 K C -0.842 175.873 176.600 0.192 0.000 1.011 164 K CA 0.176 56.500 56.287 0.062 0.000 0.953 164 K CB 0.917 33.391 32.500 -0.044 0.000 0.956 164 K HN 0.814 nan 8.250 nan 0.000 0.477 165 F N -1.549 118.443 119.950 0.069 0.000 2.603 165 F HA 0.652 5.179 4.527 -0.000 0.000 0.317 165 F C -1.038 174.815 175.800 0.089 0.000 1.066 165 F CA -1.327 56.747 58.000 0.124 0.000 0.941 165 F CB 0.905 40.067 39.000 0.269 0.000 1.291 165 F HN 0.060 nan 8.300 nan 0.000 0.472 166 V N 2.999 123.041 119.914 0.214 0.000 2.588 166 V HA 0.475 4.595 4.120 -0.000 0.000 0.304 166 V C -0.360 175.844 176.094 0.184 0.000 1.042 166 V CA -0.776 61.585 62.300 0.102 0.000 0.877 166 V CB 1.733 33.621 31.823 0.108 0.000 0.996 166 V HN 0.746 nan 8.190 nan 0.000 0.425 167 I N 4.396 125.039 120.570 0.121 0.000 2.330 167 I HA 0.450 4.620 4.170 -0.000 0.000 0.289 167 I C -0.630 175.509 176.117 0.037 0.000 1.001 167 I CA -0.662 60.698 61.300 0.100 0.000 1.193 167 I CB 1.790 39.839 38.000 0.081 0.000 1.345 167 I HN 0.296 nan 8.210 nan 0.000 0.461 168 V N 5.347 125.276 119.914 0.025 0.000 2.384 168 V HA 0.606 4.726 4.120 -0.000 0.000 0.287 168 V C -0.074 175.987 176.094 -0.055 0.000 1.020 168 V CA -0.180 62.096 62.300 -0.039 0.000 0.850 168 V CB 1.458 33.281 31.823 0.001 0.000 0.987 168 V HN 0.800 nan 8.190 nan 0.000 0.436 169 S N 4.181 119.821 115.700 -0.100 0.000 2.565 169 S HA 0.306 4.776 4.470 -0.000 0.000 0.274 169 S C 0.070 174.633 174.600 -0.062 0.000 1.144 169 S CA -0.624 57.535 58.200 -0.069 0.000 0.849 169 S CB 1.233 64.337 63.200 -0.160 0.000 1.103 169 S HN 0.859 nan 8.310 nan 0.000 0.455 170 W N 4.242 125.489 121.300 -0.089 0.000 2.611 170 W HA 0.073 4.733 4.660 -0.000 0.000 0.251 170 W C 0.736 177.216 176.519 -0.065 0.000 1.265 170 W CA 0.352 57.648 57.345 -0.081 0.000 1.295 170 W CB -0.568 28.858 29.460 -0.056 0.000 1.129 170 W HN 0.640 nan 8.180 nan 0.000 0.630 171 R N 0.813 120.888 120.500 -0.708 0.000 2.276 171 R HA 0.032 4.372 4.340 -0.000 0.000 0.196 171 R C 1.404 177.496 176.300 -0.347 0.000 0.961 171 R CA 0.873 56.535 56.100 -0.730 0.000 1.024 171 R CB -0.308 29.506 30.300 -0.810 0.000 0.940 171 R HN 0.359 nan 8.270 nan 0.000 0.480 172 N N 0.224 118.777 118.700 -0.246 0.000 2.409 172 N HA -0.038 4.702 4.740 -0.000 0.000 0.179 172 N C -0.321 175.119 175.510 -0.116 0.000 1.032 172 N CA -0.102 52.851 53.050 -0.161 0.000 0.898 172 N CB 0.159 38.563 38.487 -0.138 0.000 0.971 172 N HN -0.081 nan 8.380 nan 0.000 0.441 173 L N 2.535 123.696 121.223 -0.103 0.000 2.660 173 L HA 0.042 4.382 4.340 -0.000 0.000 0.272 173 L C -1.910 174.929 176.870 -0.051 0.000 1.194 173 L CA -1.225 53.578 54.840 -0.062 0.000 0.945 173 L CB -0.528 41.527 42.059 -0.007 0.000 1.212 173 L HN -0.046 nan 8.230 nan 0.000 0.490 174 P HA 0.092 nan 4.420 nan 0.000 0.268 174 P C 0.487 177.789 177.300 0.002 0.000 1.208 174 P CA 0.024 63.109 63.100 -0.025 0.000 0.777 174 P CB 0.598 32.278 31.700 -0.035 0.000 0.875 175 S N -0.252 115.459 115.700 0.018 0.000 2.371 175 S HA 0.020 4.490 4.470 -0.000 0.000 0.224 175 S C 0.723 175.360 174.600 0.060 0.000 1.029 175 S CA 0.783 59.007 58.200 0.040 0.000 0.978 175 S CB 0.026 63.252 63.200 0.043 0.000 0.833 175 S HN 0.288 nan 8.310 nan 0.000 0.466 176 V N 1.990 121.946 119.914 0.071 0.000 2.623 176 V HA 0.515 4.635 4.120 -0.000 0.000 0.304 176 V C -0.480 175.675 176.094 0.102 0.000 1.054 176 V CA -0.857 61.513 62.300 0.117 0.000 0.882 176 V CB 1.989 33.908 31.823 0.160 0.000 1.002 176 V HN 0.368 nan 8.190 nan 0.000 0.424 177 S N 5.451 121.222 115.700 0.119 0.000 2.549 177 S HA 0.878 5.348 4.470 -0.000 0.000 0.297 177 S C -0.881 173.832 174.600 0.188 0.000 1.115 177 S CA -0.617 57.643 58.200 0.100 0.000 1.059 177 S CB 1.631 64.867 63.200 0.060 0.000 1.046 177 S HN 0.534 nan 8.310 nan 0.000 0.506 178 I N 2.554 123.222 120.570 0.163 0.000 2.512 178 I HA 0.361 4.531 4.170 -0.000 0.000 0.287 178 I C -0.810 175.421 176.117 0.191 0.000 1.069 178 I CA -0.504 60.917 61.300 0.203 0.000 1.056 178 I CB 1.999 40.080 38.000 0.136 0.000 1.229 178 I HN 0.659 nan 8.210 nan 0.000 0.429 179 N N 4.845 123.696 118.700 0.251 0.000 2.898 179 N HA 0.149 4.889 4.740 -0.000 0.000 0.245 179 N C -1.244 174.400 175.510 0.224 0.000 1.185 179 N CA -0.395 52.791 53.050 0.227 0.000 0.879 179 N CB 1.301 39.931 38.487 0.238 0.000 1.157 179 N HN 0.522 nan 8.380 nan 0.000 0.503 180 D N 2.375 122.866 120.400 0.152 0.000 2.380 180 D HA 0.199 4.839 4.640 -0.000 0.000 0.230 180 D C -1.359 174.984 176.300 0.072 0.000 1.154 180 D CA -2.080 51.989 54.000 0.115 0.000 0.859 180 D CB 1.581 42.432 40.800 0.085 0.000 1.045 180 D HN 0.205 nan 8.370 nan 0.000 0.495 181 P HA -0.140 nan 4.420 nan 0.000 0.222 181 P C 1.539 178.837 177.300 -0.003 0.000 1.147 181 P CA 0.163 63.252 63.100 -0.017 0.000 0.790 181 P CB 0.520 32.162 31.700 -0.097 0.000 0.780 182 L N -1.357 119.876 121.223 0.016 0.000 2.353 182 L HA -0.086 4.254 4.340 -0.000 0.000 0.220 182 L C 2.097 178.984 176.870 0.027 0.000 1.133 182 L CA 1.418 56.270 54.840 0.019 0.000 0.798 182 L CB -1.466 40.611 42.059 0.030 0.000 0.922 182 L HN -0.065 nan 8.230 nan 0.000 0.445 183 L N -1.863 119.383 121.223 0.038 0.000 2.558 183 L HA 0.075 4.415 4.340 -0.000 0.000 0.225 183 L C 1.805 178.696 176.870 0.035 0.000 1.128 183 L CA 0.994 55.860 54.840 0.043 0.000 0.868 183 L CB -0.357 41.738 42.059 0.061 0.000 1.006 183 L HN 0.246 nan 8.230 nan 0.000 0.454 184 M N -2.219 117.396 119.600 0.025 0.000 2.333 184 M HA 0.148 4.628 4.480 -0.000 0.000 0.257 184 M C 1.715 178.021 176.300 0.010 0.000 1.078 184 M CA 0.330 55.642 55.300 0.021 0.000 1.005 184 M CB 0.373 32.984 32.600 0.019 0.000 1.444 184 M HN 0.052 nan 8.290 nan 0.000 0.496 185 I N 0.639 121.212 120.570 0.006 0.000 2.454 185 I HA -0.150 4.020 4.170 -0.000 0.000 0.254 185 I C 2.250 178.369 176.117 0.003 0.000 1.156 185 I CA 1.160 62.460 61.300 0.000 0.000 1.433 185 I CB -0.371 37.628 38.000 -0.002 0.000 1.082 185 I HN 0.381 nan 8.210 nan 0.000 0.432 186 G N 0.798 109.603 108.800 0.007 0.000 2.848 186 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.208 186 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.208 186 G C 0.612 175.516 174.900 0.007 0.000 1.152 186 G CA -0.237 44.867 45.100 0.007 0.000 0.789 186 G HN 0.256 nan 8.290 nan 0.000 0.531 187 K N 1.653 122.059 120.400 0.009 0.000 2.416 187 K HA 0.183 4.503 4.320 -0.000 0.000 0.283 187 K C -2.365 174.239 176.600 0.008 0.000 1.037 187 K CA -1.226 55.068 56.287 0.011 0.000 0.995 187 K CB 0.724 33.232 32.500 0.015 0.000 0.938 187 K HN 0.052 nan 8.250 nan 0.000 0.475 188 P HA -0.017 nan 4.420 nan 0.000 0.272 188 P C 0.311 177.614 177.300 0.005 0.000 1.223 188 P CA -0.070 63.033 63.100 0.005 0.000 0.784 188 P CB 0.771 32.474 31.700 0.005 0.000 0.923 189 A N 2.661 125.483 122.820 0.003 0.000 1.903 189 A HA -0.262 4.058 4.320 -0.000 0.000 0.219 189 A C 2.150 179.735 177.584 0.002 0.000 1.191 189 A CA 2.626 54.664 52.037 0.002 0.000 0.638 189 A CB -1.795 17.205 19.000 0.001 0.000 0.823 189 A HN 0.576 nan 8.150 nan 0.000 0.451 190 A N -0.822 121.999 122.820 0.002 0.000 1.933 190 A HA -0.032 4.288 4.320 -0.000 0.000 0.218 190 A C 2.190 179.776 177.584 0.004 0.000 1.175 190 A CA 1.505 53.543 52.037 0.001 0.000 0.628 190 A CB -0.499 18.502 19.000 0.001 0.000 0.814 190 A HN 0.542 nan 8.150 nan 0.000 0.444 191 L N -0.177 121.051 121.223 0.008 0.000 2.056 191 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 191 L C 2.754 179.634 176.870 0.015 0.000 1.078 191 L CA 2.483 57.331 54.840 0.014 0.000 0.749 191 L CB -0.775 41.293 42.059 0.016 0.000 0.901 191 L HN 0.572 nan 8.230 nan 0.000 0.433 192 T N -1.321 113.241 114.554 0.012 0.000 2.951 192 T HA -0.053 4.297 4.350 -0.000 0.000 0.268 192 T C 1.830 176.535 174.700 0.008 0.000 1.073 192 T CA 1.120 63.228 62.100 0.013 0.000 1.134 192 T CB -0.036 68.839 68.868 0.011 0.000 0.884 192 T HN 0.423 nan 8.240 nan 0.000 0.479 193 A N 1.253 124.074 122.820 0.002 0.000 1.873 193 A HA 0.378 4.698 4.320 -0.000 0.000 0.215 193 A C 2.820 180.396 177.584 -0.013 0.000 1.186 193 A CA 1.787 53.820 52.037 -0.006 0.000 0.616 193 A CB -1.429 17.566 19.000 -0.009 0.000 0.823 193 A HN 0.726 nan 8.150 nan 0.000 0.442 194 A N -0.203 122.610 122.820 -0.011 0.000 1.877 194 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 194 A C 2.448 180.021 177.584 -0.019 0.000 1.186 194 A CA 2.593 54.617 52.037 -0.021 0.000 0.620 194 A CB -1.432 17.563 19.000 -0.009 0.000 0.822 194 A HN 0.746 nan 8.150 nan 0.000 0.443 195 T N -2.743 111.817 114.554 0.010 0.000 2.867 195 T HA 0.053 4.403 4.350 -0.000 0.000 0.268 195 T C 1.872 176.584 174.700 0.020 0.000 1.057 195 T CA 1.472 63.592 62.100 0.033 0.000 1.136 195 T CB -0.783 68.119 68.868 0.057 0.000 0.874 195 T HN 0.403 nan 8.240 nan 0.000 0.466 196 G N 1.284 110.089 108.800 0.009 0.000 2.408 196 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.217 196 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.217 196 G C 1.605 176.493 174.900 -0.021 0.000 1.150 196 G CA 0.723 45.826 45.100 0.005 0.000 0.776 196 G HN 0.338 nan 8.290 nan 0.000 0.542 197 M N 0.702 120.275 119.600 -0.044 0.000 2.288 197 M HA 0.040 4.520 4.480 -0.000 0.000 0.266 197 M C 1.982 178.204 176.300 -0.129 0.000 1.072 197 M CA 0.851 56.108 55.300 -0.073 0.000 1.132 197 M CB -0.712 31.844 32.600 -0.074 0.000 1.386 197 M HN 0.180 nan 8.290 nan 0.000 0.432 198 D N 0.810 121.118 120.400 -0.153 0.000 2.104 198 D HA -0.118 4.522 4.640 -0.000 0.000 0.194 198 D C 1.871 177.921 176.300 -0.416 0.000 0.994 198 D CA 1.898 55.735 54.000 -0.272 0.000 0.830 198 D CB 0.159 40.890 40.800 -0.116 0.000 0.959 198 D HN 0.266 nan 8.370 nan 0.000 0.452 199 A N 0.434 123.165 122.820 -0.148 0.000 1.898 199 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 199 A C 2.479 180.064 177.584 0.001 0.000 1.181 199 A CA 0.967 53.006 52.037 0.004 0.000 0.620 199 A CB -0.857 18.200 19.000 0.095 0.000 0.819 199 A HN 0.405 nan 8.150 nan 0.000 0.442 200 L N -0.336 120.868 121.223 -0.032 0.000 2.012 200 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 200 L C 2.651 179.514 176.870 -0.013 0.000 1.073 200 L CA 2.274 57.105 54.840 -0.015 0.000 0.748 200 L CB -0.720 41.324 42.059 -0.026 0.000 0.891 200 L HN 0.424 nan 8.230 nan 0.000 0.431 201 T N -1.607 112.908 114.554 -0.065 0.000 2.684 201 T HA -0.264 4.086 4.350 -0.000 0.000 0.267 201 T C 1.550 176.271 174.700 0.035 0.000 1.036 201 T CA 1.810 63.892 62.100 -0.029 0.000 1.148 201 T CB -0.595 68.230 68.868 -0.072 0.000 0.863 201 T HN 0.557 nan 8.240 nan 0.000 0.436 202 H N 0.768 119.859 119.070 0.035 0.000 2.353 202 H HA -0.013 4.543 4.556 -0.000 0.000 0.298 202 H C 2.566 177.933 175.328 0.064 0.000 1.103 202 H CA 0.956 56.982 56.048 -0.036 0.000 1.293 202 H CB -0.138 29.631 29.762 0.012 0.000 1.372 202 H HN 0.402 nan 8.280 nan 0.000 0.501 203 A N 0.725 123.653 122.820 0.179 0.000 1.854 203 A HA -0.135 4.185 4.320 -0.000 0.000 0.214 203 A C 2.632 180.272 177.584 0.092 0.000 1.192 203 A CA 1.672 53.778 52.037 0.116 0.000 0.611 203 A CB -0.970 18.062 19.000 0.054 0.000 0.832 203 A HN 0.343 nan 8.150 nan 0.000 0.442 204 V N -1.761 118.191 119.914 0.064 0.000 2.427 204 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 204 V C 1.872 178.009 176.094 0.071 0.000 1.051 204 V CA 2.358 64.691 62.300 0.056 0.000 1.048 204 V CB -0.911 30.928 31.823 0.027 0.000 0.666 204 V HN 0.567 nan 8.190 nan 0.000 0.456 205 E N 1.223 121.473 120.200 0.083 0.000 2.072 205 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 205 E C 2.413 179.064 176.600 0.086 0.000 0.985 205 E CA 1.400 57.847 56.400 0.079 0.000 0.801 205 E CB -0.346 29.403 29.700 0.081 0.000 0.750 205 E HN 0.737 nan 8.360 nan 0.000 0.452 206 A N 0.766 123.661 122.820 0.125 0.000 1.969 206 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 206 A C 1.986 179.649 177.584 0.131 0.000 1.169 206 A CA 1.066 53.187 52.037 0.141 0.000 0.635 206 A CB -0.580 18.531 19.000 0.185 0.000 0.810 206 A HN 0.308 nan 8.150 nan 0.000 0.445 207 Y N 1.122 121.407 120.300 -0.024 0.000 2.200 207 Y HA -0.093 4.457 4.550 -0.000 0.000 0.290 207 Y C 1.918 177.757 175.900 -0.102 0.000 1.137 207 Y CA 1.483 59.540 58.100 -0.072 0.000 1.163 207 Y CB -0.150 38.246 38.460 -0.106 0.000 0.988 207 Y HN 0.430 nan 8.280 nan 0.000 0.518 208 I N -2.058 118.415 120.570 -0.161 0.000 3.728 208 I HA 0.177 4.347 4.170 -0.000 0.000 0.307 208 I C 1.161 177.209 176.117 -0.115 0.000 1.276 208 I CA 0.165 61.317 61.300 -0.246 0.000 1.285 208 I CB -0.473 37.372 38.000 -0.259 0.000 1.038 208 I HN 0.067 nan 8.210 nan 0.000 0.445 209 S N 1.912 117.585 115.700 -0.045 0.000 2.563 209 S HA 0.015 4.485 4.470 -0.000 0.000 0.284 209 S C 1.244 175.850 174.600 0.010 0.000 1.331 209 S CA -0.079 58.127 58.200 0.009 0.000 1.047 209 S CB 0.692 63.927 63.200 0.059 0.000 0.859 209 S HN 0.412 nan 8.310 nan 0.000 0.514 210 K N 1.761 122.187 120.400 0.042 0.000 2.218 210 K HA -0.122 4.198 4.320 -0.000 0.000 0.205 210 K C 0.650 177.320 176.600 0.116 0.000 1.046 210 K CA 1.627 57.954 56.287 0.067 0.000 0.933 210 K CB -0.159 32.396 32.500 0.091 0.000 0.728 210 K HN 0.648 nan 8.250 nan 0.000 0.454 211 D N 0.244 120.724 120.400 0.134 0.000 2.339 211 D HA 0.061 4.701 4.640 -0.000 0.000 0.217 211 D C 0.092 176.464 176.300 0.121 0.000 1.050 211 D CA 0.098 54.217 54.000 0.199 0.000 0.856 211 D CB 0.223 41.139 40.800 0.194 0.000 0.922 211 D HN 0.106 nan 8.370 nan 0.000 0.518 212 A N 1.868 124.703 122.820 0.024 0.000 2.498 212 A HA 0.265 4.585 4.320 -0.000 0.000 0.239 212 A C 0.658 178.109 177.584 -0.223 0.000 1.068 212 A CA -0.116 51.875 52.037 -0.078 0.000 0.766 212 A CB 0.214 19.153 19.000 -0.102 0.000 1.003 212 A HN 0.316 nan 8.150 nan 0.000 0.497 213 N N 1.510 120.006 118.700 -0.340 0.000 2.571 213 N HA 0.398 5.138 4.740 -0.000 0.000 0.273 213 N C -2.884 172.477 175.510 -0.249 0.000 1.340 213 N CA -1.813 50.941 53.050 -0.494 0.000 0.789 213 N CB 1.467 39.225 38.487 -1.216 0.000 1.514 213 N HN 0.087 nan 8.380 nan 0.000 0.499 214 P HA -0.070 nan 4.420 nan 0.000 0.221 214 P C 1.358 178.600 177.300 -0.097 0.000 1.145 214 P CA 0.646 63.686 63.100 -0.100 0.000 0.795 214 P CB 0.306 31.957 31.700 -0.081 0.000 0.775 215 V N -1.389 118.436 119.914 -0.147 0.000 2.446 215 V HA -0.142 3.978 4.120 -0.000 0.000 0.244 215 V C 2.375 178.438 176.094 -0.051 0.000 1.039 215 V CA 2.097 64.299 62.300 -0.162 0.000 1.045 215 V CB -1.635 30.012 31.823 -0.294 0.000 0.681 215 V HN 0.131 nan 8.190 nan 0.000 0.459 216 T N 0.025 114.585 114.554 0.010 0.000 2.708 216 T HA -0.194 4.156 4.350 -0.000 0.000 0.266 216 T C 1.657 176.408 174.700 0.086 0.000 1.037 216 T CA 1.864 64.026 62.100 0.103 0.000 1.146 216 T CB -0.375 68.519 68.868 0.043 0.000 0.865 216 T HN 0.456 nan 8.240 nan 0.000 0.435 217 D N 1.109 121.551 120.400 0.071 0.000 2.178 217 D HA -0.015 4.625 4.640 -0.000 0.000 0.201 217 D C 2.253 178.587 176.300 0.057 0.000 0.980 217 D CA 1.051 55.146 54.000 0.158 0.000 0.842 217 D CB -0.487 40.446 40.800 0.223 0.000 0.948 217 D HN 0.405 nan 8.370 nan 0.000 0.472 218 A N 1.250 124.080 122.820 0.018 0.000 1.873 218 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 218 A C 2.362 179.937 177.584 -0.015 0.000 1.193 218 A CA 2.728 54.757 52.037 -0.015 0.000 0.629 218 A CB -0.967 18.016 19.000 -0.028 0.000 0.826 218 A HN 0.258 nan 8.150 nan 0.000 0.447 219 A N -0.436 122.396 122.820 0.021 0.000 1.877 219 A HA 0.145 4.465 4.320 -0.000 0.000 0.216 219 A C 2.550 180.138 177.584 0.006 0.000 1.186 219 A CA 2.392 54.444 52.037 0.025 0.000 0.620 219 A CB -1.140 17.902 19.000 0.069 0.000 0.822 219 A HN 1.149 nan 8.150 nan 0.000 0.443 220 A N -0.518 122.312 122.820 0.016 0.000 1.858 220 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 220 A C 2.292 179.785 177.584 -0.153 0.000 1.190 220 A CA 1.956 53.984 52.037 -0.015 0.000 0.617 220 A CB -0.615 18.425 19.000 0.068 0.000 0.827 220 A HN 0.527 nan 8.150 nan 0.000 0.443 221 M N -1.404 118.046 119.600 -0.251 0.000 2.080 221 M HA -0.251 4.229 4.480 -0.000 0.000 0.260 221 M C 2.504 178.688 176.300 -0.193 0.000 1.068 221 M CA 2.248 57.343 55.300 -0.341 0.000 1.109 221 M CB -0.354 32.063 32.600 -0.305 0.000 1.342 221 M HN 0.579 nan 8.290 nan 0.000 0.405 222 Q N 0.426 120.154 119.800 -0.120 0.000 2.124 222 Q HA -0.089 4.251 4.340 -0.000 0.000 0.202 222 Q C 1.901 177.860 176.000 -0.068 0.000 0.977 222 Q CA 2.111 57.862 55.803 -0.086 0.000 0.850 222 Q CB -0.290 28.411 28.738 -0.062 0.000 0.901 222 Q HN 0.475 nan 8.270 nan 0.000 0.429 223 A N 0.236 123.027 122.820 -0.049 0.000 1.902 223 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 223 A C 2.096 179.659 177.584 -0.034 0.000 1.181 223 A CA 1.588 53.616 52.037 -0.015 0.000 0.623 223 A CB -0.738 18.274 19.000 0.020 0.000 0.818 223 A HN 0.491 nan 8.150 nan 0.000 0.443 224 I N -1.317 119.209 120.570 -0.074 0.000 2.179 224 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 224 I C 2.673 178.744 176.117 -0.076 0.000 1.088 224 I CA 1.642 62.893 61.300 -0.082 0.000 1.357 224 I CB -0.320 37.599 38.000 -0.136 0.000 1.051 224 I HN 0.314 nan 8.210 nan 0.000 0.409 225 R N 1.067 121.510 120.500 -0.095 0.000 2.096 225 R HA -0.197 4.143 4.340 -0.000 0.000 0.240 225 R C 2.307 178.554 176.300 -0.088 0.000 1.139 225 R CA 1.761 57.806 56.100 -0.092 0.000 0.952 225 R CB -0.313 29.925 30.300 -0.103 0.000 0.854 225 R HN 0.281 nan 8.270 nan 0.000 0.436 226 L N -0.166 121.008 121.223 -0.083 0.000 2.056 226 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 226 L C 2.317 179.166 176.870 -0.034 0.000 1.078 226 L CA 1.140 55.929 54.840 -0.085 0.000 0.749 226 L CB -0.270 41.769 42.059 -0.035 0.000 0.901 226 L HN 0.252 nan 8.230 nan 0.000 0.433 227 I N -0.271 120.289 120.570 -0.017 0.000 2.353 227 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 227 I C 2.695 178.806 176.117 -0.011 0.000 1.119 227 I CA 1.013 62.312 61.300 -0.002 0.000 1.417 227 I CB -0.396 37.604 38.000 0.000 0.000 1.078 227 I HN 0.163 nan 8.210 nan 0.000 0.421 228 A N 0.689 123.494 122.820 -0.026 0.000 2.015 228 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 228 A C 2.251 179.821 177.584 -0.024 0.000 1.163 228 A CA 1.269 53.291 52.037 -0.026 0.000 0.646 228 A CB -0.390 18.589 19.000 -0.035 0.000 0.806 228 A HN 0.366 nan 8.150 nan 0.000 0.448 229 R N -1.144 119.335 120.500 -0.034 0.000 2.362 229 R HA 0.200 4.540 4.340 -0.000 0.000 0.227 229 R C 0.333 176.635 176.300 0.004 0.000 0.905 229 R CA 0.348 56.428 56.100 -0.033 0.000 1.067 229 R CB 0.202 30.453 30.300 -0.082 0.000 1.078 229 R HN 0.472 nan 8.270 nan 0.000 0.516 230 N N -0.668 118.045 118.700 0.022 0.000 2.066 230 N HA -0.027 4.713 4.740 -0.000 0.000 0.232 230 N C 1.113 176.651 175.510 0.047 0.000 1.316 230 N CA 0.031 53.121 53.050 0.067 0.000 0.847 230 N CB 0.454 39.023 38.487 0.138 0.000 1.165 230 N HN 0.001 nan 8.380 nan 0.000 0.471 231 L N 2.571 123.810 121.223 0.027 0.000 2.027 231 L HA 0.071 4.411 4.340 -0.000 0.000 0.206 231 L C 2.320 179.198 176.870 0.013 0.000 1.074 231 L CA 1.718 56.568 54.840 0.018 0.000 0.745 231 L CB -0.450 41.613 42.059 0.008 0.000 0.898 231 L HN -0.048 nan 8.230 nan 0.000 0.433 232 R N -0.876 119.630 120.500 0.009 0.000 2.113 232 R HA -0.265 4.075 4.340 -0.000 0.000 0.244 232 R C 2.230 178.537 176.300 0.011 0.000 1.142 232 R CA 2.268 58.372 56.100 0.007 0.000 0.953 232 R CB -0.307 29.995 30.300 0.004 0.000 0.860 232 R HN 0.485 nan 8.270 nan 0.000 0.438 233 Q N -0.783 119.029 119.800 0.019 0.000 2.172 233 Q HA -0.014 4.326 4.340 -0.000 0.000 0.200 233 Q C 1.946 177.957 176.000 0.018 0.000 0.964 233 Q CA 1.541 57.357 55.803 0.022 0.000 0.855 233 Q CB -0.007 28.753 28.738 0.037 0.000 0.918 233 Q HN 0.373 nan 8.270 nan 0.000 0.444 234 A N 0.234 123.066 122.820 0.019 0.000 1.929 234 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 234 A C 2.214 179.802 177.584 0.007 0.000 1.176 234 A CA 1.382 53.426 52.037 0.012 0.000 0.628 234 A CB -0.827 18.181 19.000 0.014 0.000 0.816 234 A HN 0.321 nan 8.150 nan 0.000 0.444 235 V N -1.750 118.168 119.914 0.007 0.000 2.548 235 V HA 0.040 4.160 4.120 -0.000 0.000 0.249 235 V C 2.404 178.500 176.094 0.003 0.000 1.055 235 V CA 1.881 64.183 62.300 0.004 0.000 1.065 235 V CB -0.911 30.913 31.823 0.001 0.000 0.681 235 V HN 0.505 nan 8.190 nan 0.000 0.462 236 A N 0.308 123.131 122.820 0.004 0.000 1.902 236 A HA 0.120 4.440 4.320 -0.000 0.000 0.217 236 A C 1.278 178.865 177.584 0.004 0.000 1.181 236 A CA 2.049 54.089 52.037 0.004 0.000 0.623 236 A CB -0.370 18.633 19.000 0.006 0.000 0.818 236 A HN 0.748 nan 8.150 nan 0.000 0.443 237 L N -1.659 119.566 121.223 0.004 0.000 2.504 237 L HA 0.600 4.940 4.340 -0.000 0.000 0.265 237 L C 0.895 177.765 176.870 0.001 0.000 0.975 237 L CA 0.367 55.208 54.840 0.002 0.000 0.864 237 L CB 1.268 43.329 42.059 0.003 0.000 1.212 237 L HN 0.114 nan 8.230 nan 0.000 0.416 238 G N 1.051 109.851 108.800 -0.000 0.000 2.598 238 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.215 238 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.215 238 G C 0.955 175.852 174.900 -0.006 0.000 1.131 238 G CA 0.837 45.936 45.100 -0.002 0.000 0.785 238 G HN 0.688 nan 8.290 nan 0.000 0.539 239 S N -0.292 115.405 115.700 -0.005 0.000 2.556 239 S HA 0.106 4.575 4.470 -0.000 0.000 0.216 239 S C 0.945 175.538 174.600 -0.012 0.000 0.970 239 S CA -0.481 57.715 58.200 -0.008 0.000 0.912 239 S CB -0.021 63.177 63.200 -0.004 0.000 0.790 239 S HN 0.179 nan 8.310 nan 0.000 0.504 240 N N 2.665 121.358 118.700 -0.011 0.000 2.394 240 N HA 0.073 4.813 4.740 -0.000 0.000 0.288 240 N C 0.780 176.269 175.510 -0.034 0.000 1.272 240 N CA -0.026 53.015 53.050 -0.015 0.000 1.004 240 N CB -0.100 38.384 38.487 -0.004 0.000 1.393 240 N HN 0.426 nan 8.380 nan 0.000 0.488 241 L N 2.648 123.845 121.223 -0.043 0.000 2.079 241 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 241 L C 2.241 179.035 176.870 -0.127 0.000 1.081 241 L CA 1.404 56.203 54.840 -0.069 0.000 0.752 241 L CB -0.067 41.960 42.059 -0.053 0.000 0.896 241 L HN 0.666 nan 8.230 nan 0.000 0.433 242 Q N -0.576 119.147 119.800 -0.129 0.000 2.096 242 Q HA -0.245 4.095 4.340 -0.000 0.000 0.204 242 Q C 2.133 177.983 176.000 -0.251 0.000 0.982 242 Q CA 1.914 57.574 55.803 -0.238 0.000 0.850 242 Q CB -0.039 28.625 28.738 -0.122 0.000 0.901 242 Q HN 0.636 nan 8.270 nan 0.000 0.422 243 A N 0.504 123.280 122.820 -0.074 0.000 1.898 243 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 243 A C 2.042 179.600 177.584 -0.043 0.000 1.181 243 A CA 1.357 53.398 52.037 0.007 0.000 0.620 243 A CB -0.391 18.625 19.000 0.026 0.000 0.819 243 A HN 0.204 nan 8.150 nan 0.000 0.442 244 R N 0.208 120.656 120.500 -0.086 0.000 2.083 244 R HA -0.089 4.251 4.340 -0.000 0.000 0.237 244 R C 2.058 178.236 176.300 -0.202 0.000 1.137 244 R CA 1.817 57.857 56.100 -0.101 0.000 0.951 244 R CB -0.634 29.618 30.300 -0.081 0.000 0.851 244 R HN 0.753 nan 8.270 nan 0.000 0.434 245 E N -1.117 118.887 120.200 -0.326 0.000 2.033 245 E HA -0.240 4.110 4.350 -0.000 0.000 0.199 245 E C 1.897 178.010 176.600 -0.811 0.000 1.011 245 E CA 1.692 57.702 56.400 -0.650 0.000 0.815 245 E CB -0.315 29.015 29.700 -0.617 0.000 0.755 245 E HN 0.312 nan 8.360 nan 0.000 0.451 246 Y N -0.052 120.052 120.300 -0.326 0.000 2.207 246 Y HA -0.199 4.351 4.550 -0.000 0.000 0.287 246 Y C 2.322 178.165 175.900 -0.095 0.000 1.156 246 Y CA 0.830 58.863 58.100 -0.111 0.000 1.182 246 Y CB -0.390 38.078 38.460 0.014 0.000 0.979 246 Y HN 0.107 nan 8.280 nan 0.000 0.521 247 M N -0.563 119.064 119.600 0.045 0.000 2.117 247 M HA -0.166 4.314 4.480 -0.000 0.000 0.262 247 M C 2.467 178.765 176.300 -0.003 0.000 1.065 247 M CA 1.664 56.979 55.300 0.026 0.000 1.114 247 M CB -1.600 31.006 32.600 0.011 0.000 1.361 247 M HN 0.272 nan 8.290 nan 0.000 0.408 248 A N -0.614 122.145 122.820 -0.101 0.000 1.902 248 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 248 A C 1.927 179.513 177.584 0.003 0.000 1.181 248 A CA 1.464 53.455 52.037 -0.077 0.000 0.623 248 A CB -1.006 17.902 19.000 -0.153 0.000 0.818 248 A HN 0.449 nan 8.150 nan 0.000 0.443 249 Y N -0.065 120.239 120.300 0.006 0.000 2.242 249 Y HA -0.009 4.541 4.550 -0.000 0.000 0.291 249 Y C 2.918 178.786 175.900 -0.054 0.000 1.137 249 Y CA 0.113 58.161 58.100 -0.088 0.000 1.181 249 Y CB -1.309 37.133 38.460 -0.030 0.000 0.989 249 Y HN 0.320 nan 8.280 nan 0.000 0.527 250 A N -0.627 122.284 122.820 0.152 0.000 1.858 250 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 250 A C 2.606 180.245 177.584 0.091 0.000 1.190 250 A CA 2.180 54.274 52.037 0.094 0.000 0.617 250 A CB -1.272 17.774 19.000 0.077 0.000 0.827 250 A HN 0.385 nan 8.150 nan 0.000 0.443 251 S N -0.782 114.978 115.700 0.100 0.000 2.382 251 S HA -0.156 4.314 4.470 -0.000 0.000 0.228 251 S C 1.953 176.630 174.600 0.128 0.000 1.027 251 S CA 1.574 59.857 58.200 0.138 0.000 0.991 251 S CB -0.520 62.761 63.200 0.135 0.000 0.823 251 S HN 0.557 nan 8.310 nan 0.000 0.469 252 L N 1.510 122.777 121.223 0.074 0.000 2.017 252 L HA 0.047 4.387 4.340 -0.000 0.000 0.208 252 L C 2.094 178.966 176.870 0.003 0.000 1.073 252 L CA 1.778 56.631 54.840 0.022 0.000 0.745 252 L CB -0.775 41.255 42.059 -0.048 0.000 0.894 252 L HN 0.390 nan 8.230 nan 0.000 0.432 253 L N -0.356 120.870 121.223 0.005 0.000 2.017 253 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 253 L C 2.703 179.603 176.870 0.050 0.000 1.073 253 L CA 1.255 56.099 54.840 0.007 0.000 0.745 253 L CB -0.949 41.110 42.059 -0.001 0.000 0.894 253 L HN 0.389 nan 8.230 nan 0.000 0.432 254 A N 0.129 123.011 122.820 0.103 0.000 2.024 254 A HA -0.134 4.186 4.320 -0.000 0.000 0.220 254 A C 2.359 180.086 177.584 0.238 0.000 1.164 254 A CA 1.717 53.866 52.037 0.186 0.000 0.643 254 A CB -1.134 18.016 19.000 0.251 0.000 0.806 254 A HN 0.472 nan 8.150 nan 0.000 0.451 255 G N -0.654 108.231 108.800 0.142 0.000 2.394 255 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.215 255 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.215 255 G C 1.588 176.317 174.900 -0.285 0.000 1.165 255 G CA 0.996 46.058 45.100 -0.063 0.000 0.784 255 G HN 0.478 nan 8.290 nan 0.000 0.535 256 M N 0.851 120.361 119.600 -0.151 0.000 2.279 256 M HA 0.052 4.532 4.480 -0.000 0.000 0.264 256 M C 2.856 179.051 176.300 -0.175 0.000 1.062 256 M CA 1.205 56.389 55.300 -0.192 0.000 1.099 256 M CB -0.077 32.486 32.600 -0.060 0.000 1.394 256 M HN 0.331 nan 8.290 nan 0.000 0.426 257 A N 0.380 123.172 122.820 -0.046 0.000 1.878 257 A HA -0.076 4.244 4.320 -0.000 0.000 0.213 257 A C 1.922 179.527 177.584 0.035 0.000 1.192 257 A CA 0.911 52.969 52.037 0.035 0.000 0.619 257 A CB -0.766 18.297 19.000 0.104 0.000 0.837 257 A HN 0.612 nan 8.150 nan 0.000 0.446 258 F N 0.561 120.489 119.950 -0.037 0.000 2.293 258 F HA 0.006 4.533 4.527 -0.000 0.000 0.297 258 F C 1.681 177.460 175.800 -0.034 0.000 1.089 258 F CA 1.193 59.163 58.000 -0.050 0.000 1.377 258 F CB -0.514 38.416 39.000 -0.117 0.000 1.051 258 F HN 0.259 nan 8.300 nan 0.000 0.511 259 N N 0.909 119.116 118.700 -0.821 0.000 2.348 259 N HA -0.219 4.521 4.740 -0.000 0.000 0.185 259 N C 0.625 175.999 175.510 -0.227 0.000 1.019 259 N CA 1.640 54.358 53.050 -0.554 0.000 0.880 259 N CB -0.278 37.846 38.487 -0.605 0.000 0.965 259 N HN 0.600 nan 8.380 nan 0.000 0.437 260 N N -1.073 117.514 118.700 -0.188 0.000 2.382 260 N HA 0.176 4.916 4.740 -0.000 0.000 0.200 260 N C 0.887 176.419 175.510 0.037 0.000 1.122 260 N CA 0.200 53.189 53.050 -0.101 0.000 0.870 260 N CB 0.516 38.868 38.487 -0.225 0.000 1.176 260 N HN 0.104 nan 8.380 nan 0.000 0.474 261 A N 0.186 123.043 122.820 0.063 0.000 2.431 261 A HA 0.299 4.619 4.320 -0.000 0.000 0.239 261 A C -0.054 177.614 177.584 0.140 0.000 1.230 261 A CA -0.226 51.873 52.037 0.103 0.000 0.928 261 A CB 0.151 19.198 19.000 0.078 0.000 1.006 261 A HN 0.143 nan 8.150 nan 0.000 0.520 262 N N -1.840 116.967 118.700 0.179 0.000 6.891 262 N HA -0.152 4.588 4.740 -0.000 0.000 0.420 262 N C -0.308 175.306 175.510 0.174 0.000 0.939 262 N CA 1.236 54.415 53.050 0.214 0.000 1.300 262 N CB -0.803 37.794 38.487 0.184 0.000 0.824 262 N HN 0.246 nan 8.380 nan 0.000 0.284 263 L N -0.867 120.422 121.223 0.110 0.000 2.808 263 L HA 0.857 5.197 4.340 -0.000 0.000 0.222 263 L C 1.558 178.484 176.870 0.094 0.000 2.023 263 L CA 0.151 55.008 54.840 0.027 0.000 2.647 263 L CB 0.342 42.281 42.059 -0.200 0.000 2.689 263 L HN 0.881 nan 8.230 nan 0.000 0.616 264 G N -2.540 106.335 108.800 0.125 0.000 2.588 264 G HA2 0.165 4.125 3.960 -0.000 0.000 0.281 264 G HA3 0.165 4.125 3.960 -0.000 0.000 0.281 264 G C -0.751 174.325 174.900 0.293 0.000 1.223 264 G CA -0.320 44.889 45.100 0.182 0.000 0.871 264 G HN 0.147 nan 8.290 nan 0.000 0.492 265 Y N 0.348 120.684 120.300 0.060 0.000 2.421 265 Y HA 0.019 4.569 4.550 -0.000 0.000 0.292 265 Y C 3.053 178.920 175.900 -0.054 0.000 1.136 265 Y CA 0.871 58.967 58.100 -0.007 0.000 1.255 265 Y CB -0.767 37.668 38.460 -0.042 0.000 0.991 265 Y HN 0.110 nan 8.280 nan 0.000 0.552 266 V N -0.663 119.336 119.914 0.141 0.000 2.237 266 V HA -0.324 3.796 4.120 -0.000 0.000 0.245 266 V C 2.088 178.146 176.094 -0.061 0.000 1.046 266 V CA 2.357 64.671 62.300 0.022 0.000 1.007 266 V CB -0.826 31.022 31.823 0.041 0.000 0.638 266 V HN 0.277 nan 8.190 nan 0.000 0.445 267 H N 0.151 119.151 119.070 -0.117 0.000 2.387 267 H HA 0.005 4.561 4.556 -0.000 0.000 0.299 267 H C 2.240 177.358 175.328 -0.351 0.000 1.090 267 H CA 1.601 57.478 56.048 -0.285 0.000 1.332 267 H CB -0.448 29.192 29.762 -0.204 0.000 1.386 267 H HN 0.430 nan 8.280 nan 0.000 0.516 268 A N 0.222 123.054 122.820 0.021 0.000 1.902 268 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 268 A C 2.258 179.843 177.584 0.002 0.000 1.181 268 A CA 1.811 53.882 52.037 0.056 0.000 0.623 268 A CB -0.467 18.564 19.000 0.052 0.000 0.818 268 A HN 0.346 nan 8.150 nan 0.000 0.443 269 M N -0.887 118.671 119.600 -0.070 0.000 2.236 269 M HA 0.022 4.502 4.480 -0.000 0.000 0.266 269 M C 2.488 178.847 176.300 0.098 0.000 1.070 269 M CA 1.066 56.350 55.300 -0.026 0.000 1.137 269 M CB -0.259 32.146 32.600 -0.325 0.000 1.378 269 M HN 0.427 nan 8.290 nan 0.000 0.426 270 A N -0.156 122.630 122.820 -0.056 0.000 1.933 270 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 270 A C 1.651 179.272 177.584 0.061 0.000 1.175 270 A CA 1.639 53.633 52.037 -0.072 0.000 0.628 270 A CB -1.304 17.490 19.000 -0.343 0.000 0.814 270 A HN 0.572 nan 8.150 nan 0.000 0.444 271 H N -1.070 118.069 119.070 0.114 0.000 2.489 271 H HA -0.090 4.466 4.556 -0.000 0.000 0.293 271 H C 2.067 177.461 175.328 0.110 0.000 1.066 271 H CA 1.007 57.133 56.048 0.130 0.000 1.305 271 H CB 0.239 30.073 29.762 0.120 0.000 1.386 271 H HN 0.432 nan 8.280 nan 0.000 0.551 272 Q N 0.348 120.285 119.800 0.230 0.000 2.163 272 Q HA -0.004 4.336 4.340 -0.000 0.000 0.198 272 Q C 2.435 178.523 176.000 0.148 0.000 0.954 272 Q CA 0.514 56.421 55.803 0.174 0.000 0.851 272 Q CB -0.120 28.726 28.738 0.179 0.000 0.928 272 Q HN 0.493 nan 8.270 nan 0.000 0.459 273 L N -0.062 121.283 121.223 0.203 0.000 2.046 273 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 273 L C 2.122 179.112 176.870 0.199 0.000 1.077 273 L CA 1.345 56.325 54.840 0.234 0.000 0.747 273 L CB -0.679 41.539 42.059 0.266 0.000 0.896 273 L HN 0.274 nan 8.230 nan 0.000 0.432 274 G N -1.087 107.819 108.800 0.176 0.000 2.679 274 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.212 274 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.212 274 G C 1.417 176.376 174.900 0.099 0.000 1.137 274 G CA 0.602 45.794 45.100 0.154 0.000 0.787 274 G HN 0.498 nan 8.290 nan 0.000 0.534 275 G N 0.056 108.899 108.800 0.071 0.000 2.595 275 G HA2 0.115 4.075 3.960 -0.000 0.000 0.213 275 G HA3 0.115 4.075 3.960 -0.000 0.000 0.213 275 G C 1.509 176.371 174.900 -0.063 0.000 1.141 275 G CA 0.013 45.131 45.100 0.030 0.000 0.806 275 G HN 0.391 nan 8.290 nan 0.000 0.530 276 L N -1.222 119.874 121.223 -0.211 0.000 2.515 276 L HA 0.293 4.633 4.340 -0.000 0.000 0.223 276 L C 0.935 177.409 176.870 -0.659 0.000 1.079 276 L CA 0.420 54.941 54.840 -0.533 0.000 0.857 276 L CB 0.475 42.017 42.059 -0.862 0.000 1.050 276 L HN 0.234 nan 8.230 nan 0.000 0.476 277 Y N -1.294 119.031 120.300 0.042 0.000 2.738 277 Y HA 0.089 4.639 4.550 -0.000 0.000 0.249 277 Y C 0.407 176.329 175.900 0.037 0.000 1.157 277 Y CA -1.534 56.586 58.100 0.033 0.000 1.189 277 Y CB -0.310 38.170 38.460 0.033 0.000 1.262 277 Y HN 0.215 nan 8.280 nan 0.000 0.554 278 D N -0.079 120.393 120.400 0.121 0.000 2.730 278 D HA -0.307 4.333 4.640 -0.000 0.000 0.227 278 D C 0.179 176.552 176.300 0.122 0.000 1.196 278 D CA 0.453 54.514 54.000 0.103 0.000 0.620 278 D CB -0.911 39.930 40.800 0.069 0.000 1.012 278 D HN 0.471 nan 8.370 nan 0.000 0.411 279 M N 0.210 119.904 119.600 0.157 0.000 2.245 279 M HA 0.173 4.653 4.480 -0.000 0.000 0.344 279 M C -1.984 174.379 176.300 0.105 0.000 1.170 279 M CA -0.938 54.440 55.300 0.130 0.000 1.135 279 M CB 0.549 33.239 32.600 0.150 0.000 1.574 279 M HN -0.174 nan 8.290 nan 0.000 0.452 280 P HA -0.045 nan 4.420 nan 0.000 0.261 280 P C -0.310 177.041 177.300 0.085 0.000 1.183 280 P CA 0.430 63.577 63.100 0.079 0.000 0.761 280 P CB 0.339 32.068 31.700 0.047 0.000 0.785 281 H N 3.478 122.564 119.070 0.027 0.000 2.390 281 H HA -0.171 4.385 4.556 -0.000 0.000 0.298 281 H C 2.045 177.343 175.328 -0.049 0.000 1.106 281 H CA 2.575 58.627 56.048 0.005 0.000 1.297 281 H CB -0.539 29.245 29.762 0.038 0.000 1.375 281 H HN 0.531 nan 8.280 nan 0.000 0.509 282 G N -0.050 108.716 108.800 -0.057 0.000 2.459 282 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 282 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 282 G C 1.820 176.629 174.900 -0.152 0.000 1.183 282 G CA 1.917 46.942 45.100 -0.125 0.000 0.776 282 G HN 0.544 nan 8.290 nan 0.000 0.552 283 V N -1.322 118.542 119.914 -0.083 0.000 2.809 283 V HA 0.303 4.423 4.120 -0.000 0.000 0.256 283 V C 2.813 178.860 176.094 -0.078 0.000 1.080 283 V CA 1.550 63.810 62.300 -0.066 0.000 1.102 283 V CB -0.619 31.187 31.823 -0.027 0.000 0.705 283 V HN 0.403 nan 8.190 nan 0.000 0.475 284 A N 1.337 124.094 122.820 -0.105 0.000 1.873 284 A HA -0.183 4.137 4.320 -0.000 0.000 0.215 284 A C 2.038 179.522 177.584 -0.167 0.000 1.186 284 A CA 2.188 54.171 52.037 -0.091 0.000 0.616 284 A CB -1.011 17.949 19.000 -0.066 0.000 0.823 284 A HN 0.655 nan 8.150 nan 0.000 0.442 285 N N 0.022 118.522 118.700 -0.332 0.000 2.084 285 N HA -0.053 4.687 4.740 -0.000 0.000 0.190 285 N C 1.964 177.366 175.510 -0.181 0.000 1.030 285 N CA 1.265 54.110 53.050 -0.342 0.000 0.849 285 N CB -0.263 37.909 38.487 -0.525 0.000 1.012 285 N HN 0.477 nan 8.380 nan 0.000 0.423 286 A N 0.512 123.240 122.820 -0.153 0.000 1.877 286 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 286 A C 2.309 179.862 177.584 -0.051 0.000 1.186 286 A CA 1.355 53.336 52.037 -0.093 0.000 0.620 286 A CB -1.007 17.943 19.000 -0.083 0.000 0.822 286 A HN 0.227 nan 8.150 nan 0.000 0.443 287 V N -0.855 119.040 119.914 -0.032 0.000 2.626 287 V HA -0.119 4.001 4.120 -0.000 0.000 0.252 287 V C 2.164 178.312 176.094 0.090 0.000 1.067 287 V CA 1.875 64.185 62.300 0.017 0.000 1.081 287 V CB -0.360 31.472 31.823 0.016 0.000 0.686 287 V HN 0.411 nan 8.190 nan 0.000 0.468 288 L N -0.791 120.457 121.223 0.042 0.000 2.162 288 L HA 0.078 4.418 4.340 -0.000 0.000 0.205 288 L C 2.187 179.086 176.870 0.049 0.000 1.086 288 L CA 1.495 56.365 54.840 0.050 0.000 0.778 288 L CB -0.888 41.146 42.059 -0.042 0.000 0.928 288 L HN 0.262 nan 8.230 nan 0.000 0.446 289 L N 0.371 121.591 121.223 -0.006 0.000 2.010 289 L HA -0.269 4.071 4.340 -0.000 0.000 0.219 289 L C -0.309 176.558 176.870 -0.005 0.000 1.077 289 L CA 2.289 57.125 54.840 -0.007 0.000 0.773 289 L CB -1.351 40.691 42.059 -0.029 0.000 0.892 289 L HN 0.252 nan 8.230 nan 0.000 0.436 290 P HA -0.096 nan 4.420 nan 0.000 0.217 290 P C 0.986 178.177 177.300 -0.181 0.000 1.151 290 P CA 1.470 64.470 63.100 -0.166 0.000 0.828 290 P CB -0.081 31.424 31.700 -0.325 0.000 0.788 291 H N -1.206 117.853 119.070 -0.018 0.000 2.363 291 H HA -0.042 4.514 4.556 -0.000 0.000 0.301 291 H C 1.813 177.141 175.328 0.000 0.000 1.074 291 H CA 0.997 57.032 56.048 -0.021 0.000 1.354 291 H CB -0.889 28.845 29.762 -0.047 0.000 1.397 291 H HN -0.144 nan 8.280 nan 0.000 0.516 292 V N 0.858 120.837 119.914 0.108 0.000 2.427 292 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 292 V C 2.573 178.766 176.094 0.164 0.000 1.051 292 V CA 1.473 63.844 62.300 0.117 0.000 1.048 292 V CB -0.962 30.909 31.823 0.079 0.000 0.666 292 V HN 0.566 nan 8.190 nan 0.000 0.456 293 A N 0.368 123.256 122.820 0.113 0.000 1.877 293 A HA -0.271 4.049 4.320 -0.000 0.000 0.216 293 A C 2.428 179.936 177.584 -0.126 0.000 1.186 293 A CA 2.157 54.271 52.037 0.128 0.000 0.620 293 A CB -0.573 18.526 19.000 0.165 0.000 0.822 293 A HN 0.490 nan 8.150 nan 0.000 0.443 294 R N -2.138 118.303 120.500 -0.099 0.000 2.096 294 R HA -0.180 4.160 4.340 -0.000 0.000 0.235 294 R C 2.040 178.279 176.300 -0.102 0.000 1.127 294 R CA 1.763 57.771 56.100 -0.154 0.000 0.968 294 R CB -0.470 29.791 30.300 -0.066 0.000 0.861 294 R HN 0.628 nan 8.270 nan 0.000 0.440 295 Y N 1.304 121.543 120.300 -0.102 0.000 2.181 295 Y HA -0.160 4.390 4.550 -0.000 0.000 0.288 295 Y C 1.536 177.378 175.900 -0.097 0.000 1.146 295 Y CA 1.901 59.959 58.100 -0.069 0.000 1.164 295 Y CB -0.158 38.293 38.460 -0.014 0.000 0.982 295 Y HN 0.133 nan 8.280 nan 0.000 0.515 296 N N 0.550 119.217 118.700 -0.054 0.000 2.494 296 N HA -0.111 4.629 4.740 -0.000 0.000 0.182 296 N C 1.931 177.336 175.510 -0.174 0.000 1.076 296 N CA 0.761 53.766 53.050 -0.075 0.000 0.908 296 N CB -0.435 38.177 38.487 0.208 0.000 0.967 296 N HN 0.466 nan 8.380 nan 0.000 0.449 297 L N 1.381 122.284 121.223 -0.533 0.000 1.997 297 L HA -0.216 4.124 4.340 -0.000 0.000 0.216 297 L C 1.978 178.686 176.870 -0.270 0.000 1.074 297 L CA 1.480 55.859 54.840 -0.768 0.000 0.763 297 L CB -0.358 41.309 42.059 -0.654 0.000 0.890 297 L HN 0.184 nan 8.230 nan 0.000 0.434 298 I N -2.920 117.517 120.570 -0.222 0.000 2.700 298 I HA -0.165 4.004 4.170 -0.000 0.000 0.261 298 I C 2.321 178.385 176.117 -0.089 0.000 1.219 298 I CA 1.271 62.486 61.300 -0.142 0.000 1.463 298 I CB -0.716 37.189 38.000 -0.158 0.000 1.092 298 I HN 0.178 nan 8.210 nan 0.000 0.452 299 A N 1.055 123.832 122.820 -0.071 0.000 1.968 299 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 299 A C 1.244 178.837 177.584 0.016 0.000 1.169 299 A CA 1.296 53.311 52.037 -0.035 0.000 0.638 299 A CB -0.289 18.687 19.000 -0.041 0.000 0.812 299 A HN 0.558 nan 8.150 nan 0.000 0.446 300 N N -1.670 117.091 118.700 0.101 0.000 2.824 300 N HA 0.231 4.971 4.740 -0.000 0.000 0.224 300 N C -2.749 172.892 175.510 0.219 0.000 1.418 300 N CA -1.189 51.920 53.050 0.099 0.000 0.743 300 N CB 1.007 39.503 38.487 0.015 0.000 1.395 300 N HN -0.136 nan 8.380 nan 0.000 0.548 301 P HA -0.060 nan 4.420 nan 0.000 0.218 301 P C 0.731 178.118 177.300 0.145 0.000 1.148 301 P CA 1.209 64.392 63.100 0.139 0.000 0.822 301 P CB 0.651 32.376 31.700 0.042 0.000 0.784 302 E N -0.181 120.067 120.200 0.081 0.000 2.110 302 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 302 E C 1.862 178.497 176.600 0.058 0.000 0.988 302 E CA 1.176 57.608 56.400 0.054 0.000 0.804 302 E CB -0.585 29.125 29.700 0.018 0.000 0.745 302 E HN 0.259 nan 8.360 nan 0.000 0.458 303 K N -0.674 119.734 120.400 0.014 0.000 2.228 303 K HA 0.004 4.324 4.320 -0.000 0.000 0.202 303 K C 1.570 178.166 176.600 -0.007 0.000 1.051 303 K CA 0.538 56.789 56.287 -0.059 0.000 0.960 303 K CB -0.036 32.239 32.500 -0.375 0.000 0.743 303 K HN 0.128 nan 8.250 nan 0.000 0.458 304 F N 0.787 120.770 119.950 0.055 0.000 2.259 304 F HA -0.075 4.452 4.527 -0.000 0.000 0.298 304 F C 2.365 178.195 175.800 0.050 0.000 1.088 304 F CA 0.788 58.823 58.000 0.058 0.000 1.358 304 F CB -0.221 38.791 39.000 0.019 0.000 1.040 304 F HN 0.002 nan 8.300 nan 0.000 0.505 305 A N 0.069 123.009 122.820 0.200 0.000 1.902 305 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 305 A C 1.927 179.565 177.584 0.090 0.000 1.181 305 A CA 2.105 54.212 52.037 0.117 0.000 0.623 305 A CB -0.768 18.282 19.000 0.083 0.000 0.818 305 A HN 0.245 nan 8.150 nan 0.000 0.443 306 D N 0.084 120.546 120.400 0.103 0.000 2.123 306 D HA -0.132 4.508 4.640 -0.000 0.000 0.196 306 D C 1.845 178.162 176.300 0.029 0.000 0.992 306 D CA 1.222 55.274 54.000 0.086 0.000 0.833 306 D CB -0.365 40.553 40.800 0.197 0.000 0.954 306 D HN 0.541 nan 8.370 nan 0.000 0.455 307 I N 1.141 121.738 120.570 0.045 0.000 2.142 307 I HA -0.280 3.890 4.170 -0.000 0.000 0.240 307 I C 2.517 178.639 176.117 0.008 0.000 1.078 307 I CA 1.082 62.375 61.300 -0.011 0.000 1.343 307 I CB -0.311 37.695 38.000 0.010 0.000 1.046 307 I HN -0.070 nan 8.210 nan 0.000 0.405 308 A N 0.356 123.207 122.820 0.051 0.000 1.884 308 A HA -0.328 3.992 4.320 -0.000 0.000 0.219 308 A C 2.297 179.887 177.584 0.010 0.000 1.197 308 A CA 2.385 54.444 52.037 0.037 0.000 0.637 308 A CB -0.817 18.214 19.000 0.050 0.000 0.827 308 A HN 0.517 nan 8.150 nan 0.000 0.450 309 E N -0.952 119.252 120.200 0.007 0.000 2.031 309 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 309 E C 1.865 178.448 176.600 -0.028 0.000 0.994 309 E CA 1.062 57.458 56.400 -0.007 0.000 0.800 309 E CB -0.189 29.509 29.700 -0.002 0.000 0.752 309 E HN 0.336 nan 8.360 nan 0.000 0.447 310 L N 0.390 121.584 121.223 -0.048 0.000 2.103 310 L HA -0.211 4.129 4.340 -0.000 0.000 0.215 310 L C 2.102 178.934 176.870 -0.063 0.000 1.080 310 L CA 1.723 56.516 54.840 -0.078 0.000 0.764 310 L CB -0.465 41.514 42.059 -0.133 0.000 0.890 310 L HN 0.334 nan 8.230 nan 0.000 0.435 311 M N -1.871 117.703 119.600 -0.043 0.000 2.530 311 M HA 0.198 4.678 4.480 -0.000 0.000 0.231 311 M C 1.218 177.502 176.300 -0.026 0.000 1.180 311 M CA 0.608 55.888 55.300 -0.034 0.000 0.985 311 M CB 0.049 32.636 32.600 -0.022 0.000 1.623 311 M HN 0.394 nan 8.290 nan 0.000 0.475 312 G N -0.021 108.763 108.800 -0.026 0.000 2.175 312 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.244 312 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.244 312 G C -0.134 174.758 174.900 -0.013 0.000 0.982 312 G CA -0.320 44.768 45.100 -0.021 0.000 0.641 312 G HN 0.428 nan 8.290 nan 0.000 0.527 313 E N 0.647 120.842 120.200 -0.008 0.000 2.383 313 E HA 0.200 4.550 4.350 -0.000 0.000 0.264 313 E C 0.151 176.750 176.600 -0.002 0.000 1.050 313 E CA -0.571 55.828 56.400 -0.002 0.000 0.896 313 E CB 0.604 30.306 29.700 0.004 0.000 0.982 313 E HN 0.273 nan 8.360 nan 0.000 0.424 314 N N 2.971 121.671 118.700 -0.001 0.000 2.406 314 N HA 0.045 4.785 4.740 -0.000 0.000 0.251 314 N C 0.132 175.644 175.510 0.003 0.000 1.069 314 N CA -0.156 52.894 53.050 0.000 0.000 0.947 314 N CB 0.389 38.876 38.487 -0.001 0.000 1.111 314 N HN 0.283 nan 8.380 nan 0.000 0.497 315 I N 2.448 123.021 120.570 0.005 0.000 3.941 315 I HA -0.036 4.134 4.170 -0.000 0.000 0.321 315 I C 1.861 177.982 176.117 0.007 0.000 1.284 315 I CA 0.354 61.659 61.300 0.008 0.000 1.226 315 I CB -1.129 36.879 38.000 0.012 0.000 1.045 315 I HN 0.425 nan 8.210 nan 0.000 0.420 316 T N 1.454 116.010 114.554 0.004 0.000 2.592 316 T HA -0.230 4.120 4.350 -0.000 0.000 0.267 316 T C 1.868 176.570 174.700 0.003 0.000 1.060 316 T CA 2.102 64.203 62.100 0.003 0.000 1.167 316 T CB -0.706 68.163 68.868 0.001 0.000 0.863 316 T HN 0.494 nan 8.240 nan 0.000 0.431 317 G N 0.780 109.582 108.800 0.003 0.000 2.650 317 G HA2 0.250 4.210 3.960 -0.000 0.000 0.214 317 G HA3 0.250 4.210 3.960 -0.000 0.000 0.214 317 G C 0.465 175.367 174.900 0.003 0.000 1.136 317 G CA -0.005 45.097 45.100 0.002 0.000 0.789 317 G HN 0.404 nan 8.290 nan 0.000 0.536 318 L N 1.569 122.795 121.223 0.005 0.000 2.399 318 L HA 0.369 4.709 4.340 -0.000 0.000 0.266 318 L C 1.018 177.892 176.870 0.006 0.000 1.114 318 L CA -0.804 54.039 54.840 0.005 0.000 0.804 318 L CB 1.398 43.461 42.059 0.007 0.000 1.146 318 L HN 0.122 nan 8.230 nan 0.000 0.451 319 S N -0.168 115.535 115.700 0.005 0.000 2.600 319 S HA 0.070 4.540 4.470 -0.000 0.000 0.265 319 S C 1.086 175.692 174.600 0.010 0.000 1.325 319 S CA -0.337 57.867 58.200 0.005 0.000 1.002 319 S CB 1.085 64.285 63.200 0.001 0.000 0.921 319 S HN 0.660 nan 8.310 nan 0.000 0.554 320 T N 1.710 116.271 114.554 0.011 0.000 2.665 320 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 320 T C 1.699 176.412 174.700 0.021 0.000 1.035 320 T CA 1.922 64.034 62.100 0.020 0.000 1.151 320 T CB -0.675 68.204 68.868 0.019 0.000 0.862 320 T HN 0.518 nan 8.240 nan 0.000 0.438 321 L N 0.691 121.918 121.223 0.007 0.000 2.017 321 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 321 L C 2.561 179.428 176.870 -0.006 0.000 1.073 321 L CA 1.237 56.074 54.840 -0.005 0.000 0.745 321 L CB -0.531 41.519 42.059 -0.016 0.000 0.894 321 L HN 0.137 nan 8.230 nan 0.000 0.432 322 D N 0.008 120.407 120.400 -0.002 0.000 2.144 322 D HA -0.131 4.509 4.640 -0.000 0.000 0.200 322 D C 2.215 178.520 176.300 0.007 0.000 0.978 322 D CA 1.397 55.396 54.000 -0.002 0.000 0.833 322 D CB -0.006 40.794 40.800 -0.001 0.000 0.961 322 D HN 0.312 nan 8.370 nan 0.000 0.470 323 A N 1.059 123.889 122.820 0.017 0.000 1.902 323 A HA -0.037 4.282 4.320 -0.000 0.000 0.217 323 A C 2.324 179.937 177.584 0.048 0.000 1.181 323 A CA 2.122 54.177 52.037 0.030 0.000 0.623 323 A CB -0.717 18.303 19.000 0.034 0.000 0.818 323 A HN 0.226 nan 8.150 nan 0.000 0.443 324 A N -0.539 122.315 122.820 0.056 0.000 1.883 324 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 324 A C 1.952 179.552 177.584 0.026 0.000 1.186 324 A CA 1.786 53.874 52.037 0.085 0.000 0.624 324 A CB -0.558 18.480 19.000 0.062 0.000 0.822 324 A HN 0.444 nan 8.150 nan 0.000 0.444 325 E N 0.200 120.390 120.200 -0.015 0.000 2.147 325 E HA -0.226 4.124 4.350 -0.000 0.000 0.199 325 E C 1.938 178.533 176.600 -0.008 0.000 1.005 325 E CA 1.474 57.856 56.400 -0.031 0.000 0.810 325 E CB -0.274 29.409 29.700 -0.028 0.000 0.736 325 E HN 0.647 nan 8.360 nan 0.000 0.460 326 K N -0.110 120.297 120.400 0.011 0.000 2.147 326 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 326 K C 2.109 178.727 176.600 0.030 0.000 1.049 326 K CA 0.920 57.216 56.287 0.016 0.000 0.936 326 K CB -0.088 32.422 32.500 0.017 0.000 0.722 326 K HN 0.049 nan 8.250 nan 0.000 0.446 327 A N 1.805 124.664 122.820 0.065 0.000 1.902 327 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 327 A C 2.040 179.669 177.584 0.076 0.000 1.181 327 A CA 1.208 53.307 52.037 0.104 0.000 0.623 327 A CB -0.382 18.756 19.000 0.231 0.000 0.818 327 A HN 0.074 nan 8.150 nan 0.000 0.443 328 I N 0.165 120.758 120.570 0.038 0.000 2.113 328 I HA -0.251 3.919 4.170 -0.000 0.000 0.238 328 I C 3.007 179.105 176.117 -0.032 0.000 1.070 328 I CA 1.506 62.797 61.300 -0.016 0.000 1.332 328 I CB -1.879 36.077 38.000 -0.074 0.000 1.044 328 I HN 0.351 nan 8.210 nan 0.000 0.402 329 A N 1.178 123.981 122.820 -0.027 0.000 1.903 329 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 329 A C 2.579 180.151 177.584 -0.021 0.000 1.191 329 A CA 2.815 54.836 52.037 -0.027 0.000 0.638 329 A CB -1.039 17.951 19.000 -0.018 0.000 0.823 329 A HN 0.477 nan 8.150 nan 0.000 0.451 330 A N -0.439 122.377 122.820 -0.007 0.000 1.902 330 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 330 A C 2.159 179.736 177.584 -0.012 0.000 1.181 330 A CA 1.600 53.633 52.037 -0.006 0.000 0.623 330 A CB -0.586 18.417 19.000 0.004 0.000 0.818 330 A HN 0.530 nan 8.150 nan 0.000 0.443 331 I N -1.120 119.444 120.570 -0.010 0.000 2.163 331 I HA -0.209 3.961 4.170 -0.000 0.000 0.240 331 I C 2.835 178.927 176.117 -0.043 0.000 1.081 331 I CA 1.861 63.149 61.300 -0.019 0.000 1.353 331 I CB -0.456 37.541 38.000 -0.005 0.000 1.054 331 I HN 0.436 nan 8.210 nan 0.000 0.407 332 T N 0.395 114.911 114.554 -0.063 0.000 2.788 332 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 332 T C 2.159 176.826 174.700 -0.055 0.000 1.044 332 T CA 1.333 63.384 62.100 -0.081 0.000 1.139 332 T CB -0.222 68.576 68.868 -0.116 0.000 0.867 332 T HN 0.194 nan 8.240 nan 0.000 0.454 333 R N -0.154 120.322 120.500 -0.040 0.000 2.091 333 R HA -0.075 4.265 4.340 -0.000 0.000 0.238 333 R C 2.433 178.717 176.300 -0.026 0.000 1.136 333 R CA 1.668 57.751 56.100 -0.028 0.000 0.959 333 R CB -0.678 29.610 30.300 -0.020 0.000 0.856 333 R HN 0.459 nan 8.270 nan 0.000 0.437 334 L N 0.535 121.743 121.223 -0.026 0.000 1.994 334 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 334 L C 2.388 179.242 176.870 -0.027 0.000 1.071 334 L CA 2.322 57.148 54.840 -0.023 0.000 0.745 334 L CB -1.036 41.010 42.059 -0.021 0.000 0.892 334 L HN 0.088 nan 8.230 nan 0.000 0.431 335 S N -0.899 114.779 115.700 -0.036 0.000 2.365 335 S HA -0.294 4.176 4.470 -0.000 0.000 0.225 335 S C 2.047 176.624 174.600 -0.038 0.000 1.039 335 S CA 2.188 60.364 58.200 -0.042 0.000 1.033 335 S CB -0.313 62.854 63.200 -0.056 0.000 0.887 335 S HN 0.536 nan 8.310 nan 0.000 0.447 336 M N 0.544 120.121 119.600 -0.038 0.000 2.132 336 M HA -0.078 4.402 4.480 -0.000 0.000 0.263 336 M C 1.758 178.045 176.300 -0.022 0.000 1.065 336 M CA 1.517 56.798 55.300 -0.032 0.000 1.122 336 M CB -0.520 32.062 32.600 -0.030 0.000 1.365 336 M HN 0.218 nan 8.290 nan 0.000 0.411 337 D N 0.858 121.246 120.400 -0.019 0.000 2.182 337 D HA -0.115 4.525 4.640 -0.000 0.000 0.201 337 D C 1.566 177.859 176.300 -0.011 0.000 0.986 337 D CA 1.184 55.176 54.000 -0.013 0.000 0.847 337 D CB -0.243 40.550 40.800 -0.011 0.000 0.942 337 D HN 0.566 nan 8.370 nan 0.000 0.467 338 I N -4.376 116.185 120.570 -0.014 0.000 3.904 338 I HA 0.385 4.555 4.170 -0.000 0.000 0.333 338 I C 1.022 177.131 176.117 -0.013 0.000 1.361 338 I CA 0.141 61.434 61.300 -0.012 0.000 1.116 338 I CB 0.097 38.090 38.000 -0.012 0.000 1.028 338 I HN -0.039 nan 8.210 nan 0.000 0.398 339 G N 2.387 111.178 108.800 -0.015 0.000 2.176 339 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.252 339 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.252 339 G C 0.039 174.928 174.900 -0.019 0.000 1.024 339 G CA -0.149 44.942 45.100 -0.015 0.000 0.755 339 G HN 0.388 nan 8.290 nan 0.000 0.507 340 I N 1.965 122.519 120.570 -0.026 0.000 2.471 340 I HA 0.192 4.361 4.170 -0.000 0.000 0.286 340 I C -1.327 174.767 176.117 -0.038 0.000 1.079 340 I CA -2.306 58.975 61.300 -0.031 0.000 1.398 340 I CB 0.411 38.389 38.000 -0.038 0.000 1.403 340 I HN 0.015 nan 8.210 nan 0.000 0.530 341 P HA 0.076 nan 4.420 nan 0.000 0.271 341 P C -0.051 177.209 177.300 -0.067 0.000 1.220 341 P CA -0.261 62.817 63.100 -0.037 0.000 0.768 341 P CB 0.955 32.640 31.700 -0.025 0.000 0.848 342 Q N 1.111 120.838 119.800 -0.122 0.000 2.398 342 Q HA 0.007 4.347 4.340 -0.000 0.000 0.204 342 Q C 0.026 175.755 176.000 -0.451 0.000 0.932 342 Q CA 1.053 56.686 55.803 -0.283 0.000 0.916 342 Q CB -0.044 28.462 28.738 -0.386 0.000 1.024 342 Q HN 0.694 nan 8.270 nan 0.000 0.504 343 H N -0.778 118.270 119.070 -0.036 0.000 2.609 343 H HA 0.249 4.805 4.556 -0.000 0.000 0.344 343 H C 0.737 175.988 175.328 -0.128 0.000 1.040 343 H CA -0.394 55.597 56.048 -0.094 0.000 1.216 343 H CB 1.589 31.256 29.762 -0.158 0.000 1.529 343 H HN -0.142 nan 8.280 nan 0.000 0.519 344 L N 1.403 122.632 121.223 0.010 0.000 2.191 344 L HA -0.124 4.216 4.340 -0.000 0.000 0.212 344 L C 2.655 179.444 176.870 -0.135 0.000 1.103 344 L CA 1.034 55.881 54.840 0.011 0.000 0.769 344 L CB -0.193 41.986 42.059 0.199 0.000 0.908 344 L HN 0.604 nan 8.230 nan 0.000 0.438 345 R N 0.411 120.631 120.500 -0.467 0.000 2.139 345 R HA -0.195 4.145 4.340 -0.000 0.000 0.243 345 R C 1.244 177.370 176.300 -0.291 0.000 1.145 345 R CA 1.821 57.509 56.100 -0.687 0.000 0.976 345 R CB -0.100 29.548 30.300 -1.087 0.000 0.866 345 R HN 0.409 nan 8.270 nan 0.000 0.449 346 D N -0.234 120.053 120.400 -0.188 0.000 2.349 346 D HA -0.039 4.600 4.640 -0.000 0.000 0.215 346 D C 1.100 177.344 176.300 -0.092 0.000 1.016 346 D CA 0.237 54.170 54.000 -0.112 0.000 0.870 346 D CB 0.410 41.172 40.800 -0.063 0.000 0.917 346 D HN 0.197 nan 8.370 nan 0.000 0.524 347 L N -0.335 120.822 121.223 -0.110 0.000 2.567 347 L HA 0.213 4.553 4.340 -0.000 0.000 0.225 347 L C 1.567 178.329 176.870 -0.181 0.000 1.119 347 L CA 0.672 55.446 54.840 -0.110 0.000 0.871 347 L CB -0.514 41.493 42.059 -0.087 0.000 1.036 347 L HN 0.143 nan 8.230 nan 0.000 0.459 348 G N -0.348 108.326 108.800 -0.210 0.000 2.159 348 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.227 348 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.227 348 G C 0.286 174.888 174.900 -0.496 0.000 0.986 348 G CA 0.141 45.087 45.100 -0.257 0.000 0.651 348 G HN 0.092 nan 8.290 nan 0.000 0.523 349 V N 0.237 119.850 119.914 -0.502 0.000 2.775 349 V HA 0.551 4.671 4.120 -0.000 0.000 0.299 349 V C 0.626 176.725 176.094 0.008 0.000 1.062 349 V CA 0.186 62.195 62.300 -0.484 0.000 1.063 349 V CB 1.539 33.305 31.823 -0.094 0.000 0.994 349 V HN 0.328 nan 8.190 nan 0.000 0.483 350 K N 2.055 122.448 120.400 -0.012 0.000 2.397 350 K HA 0.374 4.694 4.320 -0.000 0.000 0.253 350 K C 0.557 176.754 176.600 -0.672 0.000 0.932 350 K CA -0.580 55.609 56.287 -0.162 0.000 0.795 350 K CB 2.166 34.615 32.500 -0.084 0.000 1.159 350 K HN 0.615 nan 8.250 nan 0.000 0.424 351 E N 0.078 119.652 120.200 -1.044 0.000 2.219 351 E HA -0.189 4.161 4.350 -0.000 0.000 0.198 351 E C 0.959 176.856 176.600 -1.171 0.000 0.998 351 E CA 1.896 57.280 56.400 -1.693 0.000 0.818 351 E CB 0.030 29.110 29.700 -1.034 0.000 0.741 351 E HN 0.658 nan 8.360 nan 0.000 0.477 352 T N -1.305 112.881 114.554 -0.613 0.000 3.148 352 T HA -0.005 4.345 4.350 -0.000 0.000 0.253 352 T C 0.873 175.427 174.700 -0.243 0.000 1.134 352 T CA 0.318 62.219 62.100 -0.331 0.000 1.051 352 T CB 0.156 68.902 68.868 -0.203 0.000 0.959 352 T HN -0.067 nan 8.240 nan 0.000 0.525 353 D N 0.274 120.482 120.400 -0.320 0.000 2.340 353 D HA 0.195 4.835 4.640 -0.000 0.000 0.220 353 D C 0.970 177.288 176.300 0.031 0.000 1.039 353 D CA -0.095 53.839 54.000 -0.110 0.000 0.866 353 D CB -0.144 40.632 40.800 -0.041 0.000 0.913 353 D HN 0.286 nan 8.370 nan 0.000 0.523 354 F N 0.920 120.804 119.950 -0.109 0.000 2.084 354 F HA 0.021 4.548 4.527 -0.000 0.000 0.296 354 F C -0.401 175.411 175.800 0.021 0.000 1.111 354 F CA 0.149 58.083 58.000 -0.110 0.000 1.224 354 F CB -2.101 36.862 39.000 -0.063 0.000 0.991 354 F HN 0.056 nan 8.300 nan 0.000 0.471 355 P HA -0.220 nan 4.420 nan 0.000 0.215 355 P C 1.659 179.047 177.300 0.145 0.000 1.153 355 P CA 1.497 64.690 63.100 0.154 0.000 0.853 355 P CB -0.322 31.443 31.700 0.109 0.000 0.788 356 Y N -0.229 120.095 120.300 0.041 0.000 2.145 356 Y HA -0.172 4.378 4.550 -0.000 0.000 0.286 356 Y C 2.329 178.257 175.900 0.046 0.000 1.145 356 Y CA 1.722 59.836 58.100 0.024 0.000 1.148 356 Y CB -0.879 37.574 38.460 -0.010 0.000 0.981 356 Y HN -0.205 nan 8.280 nan 0.000 0.507 357 M N -0.442 119.209 119.600 0.084 0.000 2.159 357 M HA -0.211 4.269 4.480 -0.000 0.000 0.263 357 M C 2.399 178.769 176.300 0.117 0.000 1.063 357 M CA 1.615 56.950 55.300 0.059 0.000 1.110 357 M CB -0.419 32.208 32.600 0.045 0.000 1.374 357 M HN 0.457 nan 8.290 nan 0.000 0.411 358 A N -0.047 122.864 122.820 0.152 0.000 1.898 358 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 358 A C 1.997 179.548 177.584 -0.055 0.000 1.181 358 A CA 1.864 53.939 52.037 0.063 0.000 0.620 358 A CB -0.744 18.302 19.000 0.077 0.000 0.819 358 A HN 0.572 nan 8.150 nan 0.000 0.442 359 E N -0.708 119.445 120.200 -0.079 0.000 2.031 359 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 359 E C 1.999 178.506 176.600 -0.155 0.000 0.994 359 E CA 1.526 57.858 56.400 -0.114 0.000 0.800 359 E CB -0.202 29.423 29.700 -0.125 0.000 0.752 359 E HN 0.487 nan 8.360 nan 0.000 0.447 360 M N 0.310 119.755 119.600 -0.259 0.000 2.175 360 M HA -0.074 4.406 4.480 -0.000 0.000 0.264 360 M C 2.464 178.708 176.300 -0.093 0.000 1.063 360 M CA 1.263 56.430 55.300 -0.222 0.000 1.119 360 M CB -0.850 31.534 32.600 -0.360 0.000 1.377 360 M HN 0.224 nan 8.290 nan 0.000 0.415 361 A N 0.250 123.022 122.820 -0.080 0.000 1.933 361 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 361 A C 2.234 179.746 177.584 -0.120 0.000 1.175 361 A CA 1.167 53.159 52.037 -0.075 0.000 0.628 361 A CB -0.889 18.038 19.000 -0.121 0.000 0.814 361 A HN 0.461 nan 8.150 nan 0.000 0.444 362 L N -1.181 119.957 121.223 -0.142 0.000 2.275 362 L HA -0.073 4.266 4.340 -0.000 0.000 0.215 362 L C 1.665 178.530 176.870 -0.007 0.000 1.119 362 L CA 1.295 56.065 54.840 -0.116 0.000 0.790 362 L CB -0.183 41.815 42.059 -0.101 0.000 0.919 362 L HN 0.383 nan 8.230 nan 0.000 0.443 363 K N -0.765 119.637 120.400 0.003 0.000 2.387 363 K HA 0.022 4.342 4.320 -0.000 0.000 0.198 363 K C 0.241 176.891 176.600 0.084 0.000 1.022 363 K CA -0.248 56.069 56.287 0.050 0.000 1.128 363 K CB 0.171 32.687 32.500 0.027 0.000 0.853 363 K HN 0.205 nan 8.250 nan 0.000 0.523 364 D N -0.248 120.206 120.400 0.090 0.000 2.304 364 D HA 0.014 4.654 4.640 -0.000 0.000 0.247 364 D C 1.043 177.451 176.300 0.179 0.000 1.089 364 D CA 0.029 54.111 54.000 0.138 0.000 0.910 364 D CB 1.604 42.503 40.800 0.165 0.000 1.199 364 D HN 0.181 nan 8.370 nan 0.000 0.426 365 G N 3.506 112.412 108.800 0.178 0.000 2.469 365 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.220 365 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.220 365 G C 1.289 176.321 174.900 0.221 0.000 1.136 365 G CA 0.728 45.937 45.100 0.181 0.000 0.759 365 G HN 0.637 nan 8.290 nan 0.000 0.562 366 N N 0.645 119.485 118.700 0.233 0.000 2.457 366 N HA 0.204 4.944 4.740 -0.000 0.000 0.180 366 N C 2.281 177.959 175.510 0.279 0.000 1.050 366 N CA 0.600 53.790 53.050 0.233 0.000 0.906 366 N CB -0.044 38.574 38.487 0.218 0.000 0.968 366 N HN 0.347 nan 8.380 nan 0.000 0.445 367 A N 0.347 123.345 122.820 0.297 0.000 1.972 367 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 367 A C 1.825 179.631 177.584 0.371 0.000 1.169 367 A CA 0.859 53.126 52.037 0.383 0.000 0.635 367 A CB -0.794 18.341 19.000 0.225 0.000 0.810 367 A HN 0.346 nan 8.150 nan 0.000 0.446 368 F N 1.512 121.573 119.950 0.185 0.000 2.216 368 F HA -0.182 4.345 4.527 -0.000 0.000 0.300 368 F C 2.559 178.426 175.800 0.111 0.000 1.085 368 F CA 1.814 59.897 58.000 0.139 0.000 1.326 368 F CB 0.146 39.213 39.000 0.111 0.000 1.027 368 F HN 0.337 nan 8.300 nan 0.000 0.497 369 S N -1.348 114.551 115.700 0.330 0.000 2.575 369 S HA -0.024 4.446 4.470 -0.000 0.000 0.215 369 S C 0.697 175.361 174.600 0.107 0.000 0.966 369 S CA -0.459 57.875 58.200 0.223 0.000 0.911 369 S CB -0.771 62.550 63.200 0.203 0.000 0.780 369 S HN 0.327 nan 8.310 nan 0.000 0.514 370 N N 3.324 122.057 118.700 0.055 0.000 2.458 370 N HA 0.057 4.797 4.740 -0.000 0.000 0.258 370 N C -1.561 173.872 175.510 -0.127 0.000 1.219 370 N CA -0.875 52.111 53.050 -0.107 0.000 0.902 370 N CB 1.179 39.396 38.487 -0.451 0.000 1.076 370 N HN 0.123 nan 8.380 nan 0.000 0.455 371 P HA -0.066 nan 4.420 nan 0.000 0.223 371 P C 0.068 177.292 177.300 -0.127 0.000 1.151 371 P CA 0.972 64.023 63.100 -0.083 0.000 0.787 371 P CB 0.367 32.040 31.700 -0.045 0.000 0.788 372 R N 0.810 121.184 120.500 -0.210 0.000 2.265 372 R HA 0.303 4.643 4.340 -0.000 0.000 0.328 372 R C -0.189 175.993 176.300 -0.197 0.000 0.969 372 R CA -0.674 55.288 56.100 -0.229 0.000 0.832 372 R CB 0.710 30.790 30.300 -0.366 0.000 1.139 372 R HN -0.245 nan 8.270 nan 0.000 0.457 373 K N 3.003 123.349 120.400 -0.091 0.000 2.310 373 K HA 0.298 4.618 4.320 -0.000 0.000 0.290 373 K C -0.565 176.107 176.600 0.119 0.000 1.077 373 K CA -0.146 56.145 56.287 0.006 0.000 0.922 373 K CB 1.042 33.524 32.500 -0.029 0.000 1.057 373 K HN 0.787 nan 8.250 nan 0.000 0.479 374 G N 2.589 111.573 108.800 0.307 0.000 3.108 374 G HA2 0.333 4.293 3.960 -0.000 0.000 0.268 374 G HA3 0.333 4.293 3.960 -0.000 0.000 0.268 374 G C -1.082 173.939 174.900 0.201 0.000 1.361 374 G CA -0.886 44.417 45.100 0.339 0.000 1.047 374 G HN 0.793 nan 8.290 nan 0.000 0.540 375 N N -1.676 117.102 118.700 0.130 0.000 3.002 375 N HA 0.224 4.964 4.740 -0.000 0.000 0.331 375 N C 0.244 175.751 175.510 -0.006 0.000 1.384 375 N CA -0.618 52.462 53.050 0.049 0.000 0.780 375 N CB 1.662 40.176 38.487 0.046 0.000 1.492 375 N HN 0.481 nan 8.380 nan 0.000 0.608 376 E N 0.191 120.384 120.200 -0.012 0.000 2.150 376 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 376 E C 1.401 177.998 176.600 -0.005 0.000 0.985 376 E CA 1.347 57.733 56.400 -0.023 0.000 0.814 376 E CB -0.126 29.572 29.700 -0.005 0.000 0.752 376 E HN 0.481 nan 8.360 nan 0.000 0.466 377 Q N 1.117 120.925 119.800 0.013 0.000 2.079 377 Q HA -0.130 4.210 4.340 -0.000 0.000 0.200 377 Q C 1.876 177.881 176.000 0.008 0.000 0.974 377 Q CA 1.318 57.134 55.803 0.023 0.000 0.840 377 Q CB -0.007 28.751 28.738 0.033 0.000 0.898 377 Q HN 0.334 nan 8.270 nan 0.000 0.430 378 E N -0.160 120.046 120.200 0.012 0.000 2.107 378 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 378 E C 1.890 178.385 176.600 -0.175 0.000 0.982 378 E CA 0.693 57.098 56.400 0.008 0.000 0.809 378 E CB -0.027 29.772 29.700 0.166 0.000 0.756 378 E HN 0.355 nan 8.360 nan 0.000 0.459 379 I N 1.196 121.633 120.570 -0.221 0.000 2.315 379 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 379 I C 2.539 178.489 176.117 -0.278 0.000 1.117 379 I CA 0.698 61.777 61.300 -0.370 0.000 1.404 379 I CB -0.230 37.538 38.000 -0.386 0.000 1.071 379 I HN 0.059 nan 8.210 nan 0.000 0.419 380 A N 0.919 123.684 122.820 -0.091 0.000 1.883 380 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 380 A C 2.567 180.102 177.584 -0.081 0.000 1.186 380 A CA 1.958 54.004 52.037 0.015 0.000 0.624 380 A CB -0.918 18.133 19.000 0.084 0.000 0.822 380 A HN 0.421 nan 8.150 nan 0.000 0.444 381 A N -0.117 122.656 122.820 -0.079 0.000 1.940 381 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 381 A C 2.092 179.596 177.584 -0.134 0.000 1.176 381 A CA 1.667 53.663 52.037 -0.067 0.000 0.631 381 A CB -0.678 18.311 19.000 -0.017 0.000 0.814 381 A HN 0.537 nan 8.150 nan 0.000 0.446 382 I N -2.042 118.385 120.570 -0.239 0.000 2.252 382 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 382 I C 2.197 178.104 176.117 -0.350 0.000 1.102 382 I CA 1.067 62.189 61.300 -0.297 0.000 1.385 382 I CB -0.386 37.355 38.000 -0.432 0.000 1.064 382 I HN 0.246 nan 8.210 nan 0.000 0.414 383 F N 1.039 120.724 119.950 -0.442 0.000 2.126 383 F HA -0.197 4.330 4.527 -0.000 0.000 0.299 383 F C 2.737 178.102 175.800 -0.725 0.000 1.096 383 F CA 1.500 59.070 58.000 -0.716 0.000 1.255 383 F CB -0.698 37.554 39.000 -1.247 0.000 0.997 383 F HN -0.073 nan 8.300 nan 0.000 0.479 384 R N 0.203 120.474 120.500 -0.382 0.000 2.096 384 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 384 R C 2.109 178.421 176.300 0.020 0.000 1.127 384 R CA 1.420 57.486 56.100 -0.056 0.000 0.968 384 R CB -0.235 30.086 30.300 0.035 0.000 0.861 384 R HN 0.348 nan 8.270 nan 0.000 0.440 385 Q N -1.040 118.704 119.800 -0.092 0.000 2.226 385 Q HA -0.078 4.262 4.340 -0.000 0.000 0.204 385 Q C 1.401 177.166 176.000 -0.391 0.000 0.975 385 Q CA 1.378 57.101 55.803 -0.133 0.000 0.866 385 Q CB 0.196 28.875 28.738 -0.097 0.000 0.915 385 Q HN 0.397 nan 8.270 nan 0.000 0.440 386 A N -0.423 122.132 122.820 -0.442 0.000 2.348 386 A HA 0.136 4.456 4.320 -0.000 0.000 0.224 386 A C 0.361 177.952 177.584 0.012 0.000 1.227 386 A CA -0.508 51.230 52.037 -0.499 0.000 0.885 386 A CB 0.039 18.786 19.000 -0.423 0.000 0.933 386 A HN 0.271 nan 8.150 nan 0.000 0.506 387 F N 0.000 119.953 119.950 0.005 0.000 2.286 387 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 387 F CA 0.000 58.089 58.000 0.148 0.000 1.383 387 F CB 0.000 39.152 39.000 0.253 0.000 1.145 387 F HN 0.000 nan 8.300 nan 0.000 0.574