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_O 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 0.000 176.002 176.300 -0.497 0.000 0.893 4 R CA 0.000 55.910 56.100 -0.317 0.000 0.921 4 R CB 0.000 30.211 30.300 -0.148 0.000 0.687 5 M N 1.489 120.693 119.600 -0.661 0.000 2.457 5 M HA 0.598 5.078 4.480 -0.001 0.000 0.300 5 M C -1.805 174.086 176.300 -0.682 0.000 1.141 5 M CA -0.729 54.259 55.300 -0.520 0.000 0.901 5 M CB 2.129 34.596 32.600 -0.223 0.000 1.687 5 M HN 0.011 nan 8.290 nan 0.000 0.449 6 F N 1.379 121.344 119.950 0.024 0.000 2.577 6 F HA 0.496 5.023 4.527 -0.000 0.000 0.318 6 F C -0.255 175.572 175.800 0.045 0.000 1.065 6 F CA -0.680 57.345 58.000 0.042 0.000 0.929 6 F CB 1.536 40.568 39.000 0.054 0.000 1.237 6 F HN 0.551 nan 8.300 nan 0.000 0.468 7 D N -0.203 120.345 120.400 0.247 0.000 2.272 7 D HA 0.387 5.027 4.640 -0.001 0.000 0.247 7 D C -1.729 174.703 176.300 0.219 0.000 0.990 7 D CA -0.584 53.518 54.000 0.169 0.000 0.931 7 D CB 1.697 42.544 40.800 0.078 0.000 1.195 7 D HN 0.508 nan 8.370 nan 0.000 0.477 8 Y N 0.620 120.936 120.300 0.026 0.000 2.315 8 Y HA 0.404 4.954 4.550 -0.001 0.000 0.324 8 Y C -1.681 174.210 175.900 -0.015 0.000 1.062 8 Y CA -0.817 57.283 58.100 0.000 0.000 1.159 8 Y CB 1.004 39.461 38.460 -0.005 0.000 1.145 8 Y HN 0.412 nan 8.280 nan 0.000 0.442 9 L N 7.073 128.127 121.223 -0.282 0.000 2.346 9 L HA 0.919 5.259 4.340 -0.001 0.000 0.274 9 L C -1.090 175.601 176.870 -0.298 0.000 1.007 9 L CA -1.408 53.323 54.840 -0.181 0.000 0.818 9 L CB 1.964 43.958 42.059 -0.108 0.000 1.284 9 L HN 0.452 nan 8.230 nan 0.000 0.424 10 V N 2.985 122.817 119.914 -0.138 0.000 3.036 10 V HA 0.410 4.529 4.120 -0.001 0.000 0.288 10 V C -2.542 173.533 176.094 -0.032 0.000 1.407 10 V CA -1.235 60.995 62.300 -0.117 0.000 0.983 10 V CB 2.935 34.702 31.823 -0.094 0.000 1.128 10 V HN 0.554 nan 8.190 nan 0.000 0.439 11 P HA 0.173 nan 4.420 nan 0.000 0.266 11 P C 0.488 177.794 177.300 0.011 0.000 1.193 11 P CA 0.325 63.424 63.100 -0.002 0.000 0.770 11 P CB 0.478 32.174 31.700 -0.007 0.000 0.836 12 N N 1.264 119.978 118.700 0.023 0.000 2.069 12 N HA -0.087 4.653 4.740 -0.001 0.000 0.191 12 N C -0.061 175.440 175.510 -0.016 0.000 1.031 12 N CA 1.251 54.313 53.050 0.019 0.000 0.852 12 N CB -0.034 38.474 38.487 0.035 0.000 1.018 12 N HN 0.143 nan 8.380 nan 0.000 0.423 13 V N 0.816 120.714 119.914 -0.026 0.000 2.588 13 V HA 0.421 4.541 4.120 -0.001 0.000 0.304 13 V C -1.104 174.913 176.094 -0.127 0.000 1.042 13 V CA -0.906 61.328 62.300 -0.109 0.000 0.877 13 V CB 1.797 33.584 31.823 -0.061 0.000 0.996 13 V HN 0.140 nan 8.190 nan 0.000 0.425 14 N N 3.373 121.901 118.700 -0.288 0.000 2.249 14 N HA 0.773 5.513 4.740 -0.001 0.000 0.296 14 N C -1.570 173.657 175.510 -0.472 0.000 1.051 14 N CA -0.441 52.512 53.050 -0.161 0.000 0.815 14 N CB 2.224 40.739 38.487 0.046 0.000 1.487 14 N HN 0.489 nan 8.380 nan 0.000 0.475 15 F N 1.791 121.746 119.950 0.007 0.000 2.532 15 F HA 0.675 5.202 4.527 -0.001 0.000 0.321 15 F C -0.644 175.173 175.800 0.028 0.000 1.089 15 F CA -0.857 57.062 58.000 -0.135 0.000 0.926 15 F CB 1.189 40.133 39.000 -0.093 0.000 1.168 15 F HN 0.381 nan 8.300 nan 0.000 0.459 16 F N -0.414 119.678 119.950 0.236 0.000 2.668 16 F HA 0.931 5.458 4.527 -0.001 0.000 0.309 16 F C -0.222 175.738 175.800 0.267 0.000 1.117 16 F CA -1.567 56.583 58.000 0.250 0.000 0.951 16 F CB 1.548 40.718 39.000 0.284 0.000 1.323 16 F HN 0.867 nan 8.300 nan 0.000 0.451 17 G N 0.660 109.798 108.800 0.564 0.000 2.587 17 G HA2 0.193 4.153 3.960 -0.001 0.000 0.686 17 G HA3 0.193 4.153 3.960 -0.001 0.000 0.686 17 G C -3.447 171.573 174.900 0.200 0.000 1.236 17 G CA -1.104 44.238 45.100 0.403 0.000 0.820 17 G HN 0.594 nan 8.290 nan 0.000 0.645 18 P HA 0.103 nan 4.420 nan 0.000 0.261 18 P C 0.681 178.014 177.300 0.056 0.000 1.173 18 P CA 1.059 64.204 63.100 0.074 0.000 0.760 18 P CB 0.323 32.056 31.700 0.055 0.000 0.783 19 N N 1.411 120.134 118.700 0.040 0.000 2.800 19 N HA -0.242 4.498 4.740 -0.001 0.000 0.250 19 N C 0.988 176.466 175.510 -0.052 0.000 1.078 19 N CA 1.102 54.157 53.050 0.008 0.000 0.804 19 N CB -1.545 36.950 38.487 0.015 0.000 1.135 19 N HN 0.433 nan 8.380 nan 0.000 0.565 20 A N -0.093 122.719 122.820 -0.013 0.000 1.972 20 A HA -0.085 4.234 4.320 -0.001 0.000 0.219 20 A C 2.127 179.619 177.584 -0.155 0.000 1.169 20 A CA 1.458 53.469 52.037 -0.044 0.000 0.635 20 A CB -0.382 18.668 19.000 0.084 0.000 0.810 20 A HN 0.440 nan 8.150 nan 0.000 0.446 21 I N 1.067 121.569 120.570 -0.112 0.000 2.530 21 I HA -0.224 3.946 4.170 -0.001 0.000 0.257 21 I C 2.520 178.372 176.117 -0.442 0.000 1.179 21 I CA 1.733 62.945 61.300 -0.148 0.000 1.440 21 I CB -0.295 37.707 38.000 0.003 0.000 1.087 21 I HN 0.447 nan 8.210 nan 0.000 0.440 22 S N -0.403 114.889 115.700 -0.680 0.000 2.493 22 S HA -0.128 4.342 4.470 -0.001 0.000 0.243 22 S C 1.732 175.826 174.600 -0.843 0.000 0.991 22 S CA 1.172 58.571 58.200 -1.335 0.000 0.957 22 S CB -1.208 61.541 63.200 -0.753 0.000 0.756 22 S HN 0.460 nan 8.310 nan 0.000 0.521 23 V N -0.716 118.855 119.914 -0.571 0.000 3.621 23 V HA 0.227 4.347 4.120 -0.001 0.000 0.285 23 V C 2.010 177.906 176.094 -0.331 0.000 1.346 23 V CA 0.349 62.360 62.300 -0.482 0.000 1.104 23 V CB -0.720 30.641 31.823 -0.770 0.000 0.913 23 V HN 0.382 nan 8.190 nan 0.000 0.432 24 V N 0.937 120.708 119.914 -0.240 0.000 2.250 24 V HA -0.138 3.981 4.120 -0.001 0.000 0.250 24 V C 2.686 178.752 176.094 -0.046 0.000 1.060 24 V CA 2.675 64.918 62.300 -0.094 0.000 1.030 24 V CB -2.127 29.692 31.823 -0.008 0.000 0.643 24 V HN 0.511 nan 8.190 nan 0.000 0.445 25 G N -0.638 108.150 108.800 -0.020 0.000 2.453 25 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.215 25 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.215 25 G C 1.561 176.448 174.900 -0.021 0.000 1.201 25 G CA 0.860 45.961 45.100 0.002 0.000 0.784 25 G HN 0.589 nan 8.290 nan 0.000 0.545 26 E N 0.031 120.202 120.200 -0.049 0.000 2.130 26 E HA -0.190 4.159 4.350 -0.001 0.000 0.196 26 E C 2.626 179.202 176.600 -0.039 0.000 0.998 26 E CA 0.708 57.078 56.400 -0.050 0.000 0.806 26 E CB -0.012 29.639 29.700 -0.083 0.000 0.738 26 E HN 0.137 nan 8.360 nan 0.000 0.459 27 R N -0.158 120.307 120.500 -0.057 0.000 2.115 27 R HA -0.033 4.307 4.340 -0.001 0.000 0.226 27 R C 2.365 178.676 176.300 0.018 0.000 1.100 27 R CA 0.730 56.825 56.100 -0.009 0.000 0.980 27 R CB -0.928 29.363 30.300 -0.015 0.000 0.875 27 R HN 0.336 nan 8.270 nan 0.000 0.445 28 C N 0.498 119.804 119.300 0.010 0.000 2.457 28 C HA -0.020 4.439 4.460 -0.001 0.000 0.278 28 C C 2.634 177.633 174.990 0.017 0.000 1.309 28 C CA 0.309 59.340 59.018 0.021 0.000 1.735 28 C CB -0.615 27.137 27.740 0.021 0.000 1.992 28 C HN 0.506 nan 8.230 nan 0.000 0.493 29 Q N 0.496 120.300 119.800 0.008 0.000 2.030 29 Q HA -0.189 4.151 4.340 -0.001 0.000 0.204 29 Q C 2.165 178.173 176.000 0.014 0.000 0.986 29 Q CA 1.534 57.342 55.803 0.007 0.000 0.843 29 Q CB -0.276 28.463 28.738 0.002 0.000 0.904 29 Q HN 0.653 nan 8.270 nan 0.000 0.420 30 L N 0.150 121.384 121.223 0.019 0.000 2.191 30 L HA -0.174 4.165 4.340 -0.001 0.000 0.212 30 L C 1.848 178.737 176.870 0.030 0.000 1.103 30 L CA 0.678 55.534 54.840 0.026 0.000 0.769 30 L CB -0.141 41.940 42.059 0.037 0.000 0.908 30 L HN 0.240 nan 8.230 nan 0.000 0.438 31 L N -0.422 120.820 121.223 0.033 0.000 2.612 31 L HA 0.148 4.488 4.340 -0.001 0.000 0.230 31 L C 1.416 178.303 176.870 0.029 0.000 1.140 31 L CA 0.420 55.281 54.840 0.035 0.000 0.896 31 L CB -0.367 41.717 42.059 0.042 0.000 1.065 31 L HN 0.421 nan 8.230 nan 0.000 0.447 32 G N -0.028 108.785 108.800 0.022 0.000 2.153 32 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.252 32 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.252 32 G C 0.564 175.472 174.900 0.014 0.000 0.994 32 G CA -0.052 45.057 45.100 0.017 0.000 0.698 32 G HN 0.521 nan 8.290 nan 0.000 0.521 33 G N -0.589 108.221 108.800 0.017 0.000 2.380 33 G HA2 0.522 4.481 3.960 -0.001 0.000 0.262 33 G HA3 0.522 4.481 3.960 -0.001 0.000 0.262 33 G C 0.761 175.662 174.900 0.002 0.000 1.243 33 G CA 0.134 45.242 45.100 0.014 0.000 0.865 33 G HN 0.226 nan 8.290 nan 0.000 0.513 34 K N 1.024 121.418 120.400 -0.010 0.000 2.367 34 K HA 0.118 4.438 4.320 -0.001 0.000 0.198 34 K C 0.630 177.214 176.600 -0.026 0.000 1.132 34 K CA 0.364 56.640 56.287 -0.017 0.000 0.941 34 K CB 0.727 33.214 32.500 -0.022 0.000 1.052 34 K HN 0.489 nan 8.250 nan 0.000 0.507 35 K N 1.161 121.536 120.400 -0.041 0.000 2.579 35 K HA 0.446 4.766 4.320 -0.001 0.000 0.250 35 K C -1.567 175.000 176.600 -0.056 0.000 0.952 35 K CA -0.299 55.956 56.287 -0.054 0.000 0.857 35 K CB 1.804 34.254 32.500 -0.083 0.000 1.123 35 K HN 0.038 nan 8.250 nan 0.000 0.433 36 A N 3.817 126.626 122.820 -0.019 0.000 2.303 36 A HA 0.568 4.887 4.320 -0.001 0.000 0.317 36 A C -1.220 176.380 177.584 0.027 0.000 1.149 36 A CA -0.747 51.300 52.037 0.016 0.000 0.822 36 A CB 0.716 19.739 19.000 0.039 0.000 1.131 36 A HN 0.715 nan 8.150 nan 0.000 0.493 37 L N 2.762 124.033 121.223 0.080 0.000 2.272 37 L HA 0.439 4.779 4.340 -0.001 0.000 0.289 37 L C -0.810 176.147 176.870 0.145 0.000 1.032 37 L CA -0.462 54.455 54.840 0.130 0.000 0.810 37 L CB 1.168 43.368 42.059 0.236 0.000 1.205 37 L HN 0.592 nan 8.230 nan 0.000 0.422 38 L N 7.268 128.571 121.223 0.135 0.000 2.255 38 L HA 0.415 4.754 4.340 -0.001 0.000 0.289 38 L C -0.857 176.105 176.870 0.153 0.000 1.046 38 L CA -0.206 54.707 54.840 0.122 0.000 0.816 38 L CB 1.266 43.379 42.059 0.090 0.000 1.197 38 L HN 0.389 nan 8.230 nan 0.000 0.427 39 V N 5.013 125.018 119.914 0.152 0.000 2.350 39 V HA 0.630 4.750 4.120 -0.001 0.000 0.276 39 V C 0.346 176.481 176.094 0.067 0.000 1.028 39 V CA -0.242 62.162 62.300 0.174 0.000 0.860 39 V CB 1.394 33.343 31.823 0.210 0.000 0.990 39 V HN 0.905 nan 8.190 nan 0.000 0.453 40 T N 2.422 116.973 114.554 -0.006 0.000 2.671 40 T HA 0.323 4.673 4.350 -0.001 0.000 0.300 40 T C -1.518 173.109 174.700 -0.122 0.000 1.238 40 T CA -0.544 61.522 62.100 -0.057 0.000 1.020 40 T CB 2.031 70.879 68.868 -0.032 0.000 1.503 40 T HN 0.624 nan 8.240 nan 0.000 0.497 41 D N 1.051 121.392 120.400 -0.098 0.000 2.348 41 D HA 0.351 4.990 4.640 -0.001 0.000 0.249 41 D C 0.922 177.160 176.300 -0.102 0.000 1.110 41 D CA -0.488 53.450 54.000 -0.103 0.000 0.967 41 D CB 1.388 42.148 40.800 -0.068 0.000 1.139 41 D HN 0.361 nan 8.370 nan 0.000 0.466 42 K N 0.833 121.173 120.400 -0.100 0.000 2.097 42 K HA -0.062 4.257 4.320 -0.001 0.000 0.205 42 K C 1.808 178.378 176.600 -0.050 0.000 1.050 42 K CA 0.680 56.920 56.287 -0.078 0.000 0.938 42 K CB -0.432 32.025 32.500 -0.071 0.000 0.718 42 K HN 0.533 nan 8.250 nan 0.000 0.442 43 G N 1.398 110.173 108.800 -0.042 0.000 2.418 43 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.217 43 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.217 43 G C 1.622 176.508 174.900 -0.024 0.000 1.158 43 G CA 0.464 45.548 45.100 -0.028 0.000 0.771 43 G HN 0.156 nan 8.290 nan 0.000 0.545 44 L N -0.031 121.175 121.223 -0.028 0.000 2.156 44 L HA 0.159 4.498 4.340 -0.001 0.000 0.208 44 L C 1.972 178.832 176.870 -0.016 0.000 1.095 44 L CA 0.011 54.840 54.840 -0.019 0.000 0.770 44 L CB -0.204 41.843 42.059 -0.020 0.000 0.914 44 L HN 0.158 nan 8.230 nan 0.000 0.439 49 D N -1.753 118.645 120.400 -0.005 0.000 2.614 49 D HA 0.225 4.865 4.640 -0.001 0.000 0.129 49 D C 0.386 176.683 176.300 -0.006 0.000 1.441 49 D CA 0.685 54.682 54.000 -0.005 0.000 1.519 49 D CB 0.405 41.204 40.800 -0.003 0.000 1.929 49 D HN 0.111 nan 8.370 nan 0.000 0.204 50 G N -0.237 108.563 108.800 -0.000 0.000 3.705 50 G HA2 0.538 4.498 3.960 -0.001 0.000 0.237 50 G HA3 0.538 4.498 3.960 -0.001 0.000 0.237 50 G C -0.248 174.661 174.900 0.015 0.000 3.926 50 G CA 0.444 45.544 45.100 0.001 0.000 0.492 50 G HN 0.716 nan 8.290 nan 0.000 0.257 51 A N -0.439 122.395 122.820 0.024 0.000 1.806 51 A HA 0.482 4.802 4.320 -0.001 0.000 0.193 51 A C 1.864 179.478 177.584 0.050 0.000 1.883 51 A CA 1.510 53.570 52.037 0.039 0.000 1.434 51 A CB -0.230 18.789 19.000 0.030 0.000 1.505 51 A HN 1.598 nan 8.150 nan 0.000 0.364 52 V N -2.049 117.888 119.914 0.039 0.000 3.354 52 V HA 0.114 4.234 4.120 -0.001 0.000 0.258 52 V C 1.160 177.284 176.094 0.051 0.000 1.159 52 V CA 1.831 64.158 62.300 0.045 0.000 1.125 52 V CB -0.257 31.583 31.823 0.028 0.000 0.774 52 V HN 0.231 nan 8.190 nan 0.000 0.464 53 D N 0.980 121.404 120.400 0.040 0.000 2.224 53 D HA -0.039 4.601 4.640 -0.001 0.000 0.205 53 D C 2.100 178.435 176.300 0.059 0.000 0.965 53 D CA 0.881 54.904 54.000 0.037 0.000 0.852 53 D CB 0.011 40.818 40.800 0.012 0.000 0.947 53 D HN 0.423 nan 8.370 nan 0.000 0.494 54 K N 0.179 120.624 120.400 0.075 0.000 2.001 54 K HA -0.090 4.230 4.320 -0.001 0.000 0.208 54 K C 2.160 178.899 176.600 0.231 0.000 1.048 54 K CA 1.156 57.521 56.287 0.130 0.000 0.932 54 K CB -0.957 31.634 32.500 0.151 0.000 0.715 54 K HN 0.166 nan 8.250 nan 0.000 0.437 55 T N 1.115 115.781 114.554 0.186 0.000 2.915 55 T HA -0.092 4.258 4.350 -0.001 0.000 0.269 55 T C 1.896 176.683 174.700 0.144 0.000 1.071 55 T CA 0.531 62.741 62.100 0.184 0.000 1.132 55 T CB -0.038 68.905 68.868 0.124 0.000 0.878 55 T HN -0.021 nan 8.240 nan 0.000 0.479 56 L N 0.671 121.961 121.223 0.111 0.000 2.141 56 L HA 0.112 4.451 4.340 -0.001 0.000 0.209 56 L C 2.282 179.193 176.870 0.067 0.000 1.094 56 L CA 2.072 56.958 54.840 0.077 0.000 0.763 56 L CB -0.861 41.234 42.059 0.060 0.000 0.908 56 L HN 0.547 nan 8.230 nan 0.000 0.437 57 H N -2.119 116.933 119.070 -0.030 0.000 2.307 57 H HA -0.182 4.374 4.556 -0.000 0.000 0.303 57 H C 2.016 177.263 175.328 -0.134 0.000 1.073 57 H CA 2.111 58.084 56.048 -0.125 0.000 1.338 57 H CB -0.362 29.256 29.762 -0.241 0.000 1.389 57 H HN 0.375 nan 8.280 nan 0.000 0.503 58 Y N -0.770 119.475 120.300 -0.092 0.000 2.293 58 Y HA -0.126 4.424 4.550 -0.001 0.000 0.291 58 Y C 2.300 178.124 175.900 -0.127 0.000 1.137 58 Y CA 0.464 58.476 58.100 -0.146 0.000 1.202 58 Y CB -0.045 38.401 38.460 -0.023 0.000 0.990 58 Y HN 0.241 nan 8.280 nan 0.000 0.537 59 L N 0.169 121.434 121.223 0.069 0.000 2.017 59 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 59 L C 2.204 179.060 176.870 -0.025 0.000 1.073 59 L CA 1.728 56.584 54.840 0.027 0.000 0.745 59 L CB -0.568 41.515 42.059 0.040 0.000 0.894 59 L HN 0.073 nan 8.230 nan 0.000 0.432 60 R N -1.011 119.450 120.500 -0.065 0.000 2.148 60 R HA -0.153 4.187 4.340 -0.001 0.000 0.223 60 R C 2.086 178.317 176.300 -0.114 0.000 1.088 60 R CA 1.092 57.144 56.100 -0.080 0.000 0.985 60 R CB -0.126 30.130 30.300 -0.074 0.000 0.880 60 R HN 0.472 nan 8.270 nan 0.000 0.451 61 E N 0.733 120.821 120.200 -0.187 0.000 2.107 61 E HA -0.094 4.256 4.350 -0.001 0.000 0.191 61 E C 1.544 178.100 176.600 -0.074 0.000 0.982 61 E CA 0.964 57.263 56.400 -0.168 0.000 0.809 61 E CB 0.042 29.580 29.700 -0.270 0.000 0.756 61 E HN 0.320 nan 8.360 nan 0.000 0.459 62 A N 0.055 122.848 122.820 -0.045 0.000 2.239 62 A HA 0.208 4.528 4.320 -0.001 0.000 0.209 62 A C 1.643 179.215 177.584 -0.021 0.000 1.171 62 A CA 0.912 52.937 52.037 -0.020 0.000 0.768 62 A CB -0.578 18.418 19.000 -0.006 0.000 0.790 62 A HN 0.513 nan 8.150 nan 0.000 0.478 63 G N -1.347 107.436 108.800 -0.029 0.000 2.132 63 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.228 63 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.228 63 G C -0.107 174.782 174.900 -0.018 0.000 1.000 63 G CA 0.170 45.256 45.100 -0.023 0.000 0.693 63 G HN 0.402 nan 8.290 nan 0.000 0.515 64 I N 1.546 122.107 120.570 -0.016 0.000 2.315 64 I HA 0.313 4.483 4.170 -0.001 0.000 0.291 64 I C 0.813 176.923 176.117 -0.012 0.000 1.006 64 I CA -0.514 60.779 61.300 -0.011 0.000 1.265 64 I CB 1.116 39.115 38.000 -0.002 0.000 1.387 64 I HN 0.126 nan 8.210 nan 0.000 0.475 65 E N 4.371 124.562 120.200 -0.016 0.000 2.404 65 E HA 0.300 4.650 4.350 -0.001 0.000 0.261 65 E C -0.838 175.756 176.600 -0.010 0.000 1.074 65 E CA -0.077 56.314 56.400 -0.015 0.000 0.917 65 E CB 1.855 31.542 29.700 -0.022 0.000 0.965 65 E HN 0.371 nan 8.360 nan 0.000 0.433 66 V N 0.965 120.877 119.914 -0.003 0.000 2.760 66 V HA 0.666 4.786 4.120 -0.001 0.000 0.309 66 V C -1.475 174.628 176.094 0.015 0.000 1.077 66 V CA -0.413 61.894 62.300 0.010 0.000 0.910 66 V CB 1.734 33.572 31.823 0.024 0.000 1.008 66 V HN 0.714 nan 8.190 nan 0.000 0.424 67 A N 6.621 129.455 122.820 0.023 0.000 2.330 67 A HA 0.904 5.224 4.320 -0.001 0.000 0.327 67 A C -0.804 176.827 177.584 0.080 0.000 1.155 67 A CA -0.630 51.430 52.037 0.040 0.000 0.803 67 A CB 1.142 20.156 19.000 0.022 0.000 1.208 67 A HN 1.285 nan 8.150 nan 0.000 0.477 68 I N -0.176 120.448 120.570 0.090 0.000 2.336 68 I HA 0.655 4.825 4.170 -0.001 0.000 0.292 68 I C -0.700 175.530 176.117 0.189 0.000 0.991 68 I CA -0.726 60.640 61.300 0.111 0.000 1.227 68 I CB 0.847 38.885 38.000 0.062 0.000 1.366 68 I HN 0.420 nan 8.210 nan 0.000 0.466 69 F N 6.503 126.477 119.950 0.040 0.000 2.445 69 F HA 0.512 5.039 4.527 -0.000 0.000 0.348 69 F C -0.187 175.631 175.800 0.030 0.000 1.125 69 F CA -1.008 57.015 58.000 0.039 0.000 0.983 69 F CB 1.323 40.355 39.000 0.054 0.000 1.198 69 F HN 0.690 nan 8.300 nan 0.000 0.436 70 D N 1.992 122.039 120.400 -0.588 0.000 2.440 70 D HA 0.175 4.815 4.640 -0.001 0.000 0.216 70 D C 1.505 177.406 176.300 -0.665 0.000 1.150 70 D CA 0.107 53.814 54.000 -0.489 0.000 0.832 70 D CB 0.133 40.800 40.800 -0.221 0.000 0.992 70 D HN 0.627 nan 8.370 nan 0.000 0.502 71 G N 0.277 108.261 108.800 -1.361 0.000 3.124 71 G HA2 0.141 4.101 3.960 -0.001 0.000 0.212 71 G HA3 0.141 4.101 3.960 -0.001 0.000 0.212 71 G C 0.343 175.025 174.900 -0.363 0.000 1.181 71 G CA -0.294 44.351 45.100 -0.758 0.000 0.803 71 G HN 0.205 nan 8.290 nan 0.000 0.529 72 V N 1.450 121.158 119.914 -0.345 0.000 2.446 72 V HA 0.087 4.207 4.120 -0.001 0.000 0.276 72 V C 0.421 176.480 176.094 -0.059 0.000 1.030 72 V CA -0.301 61.950 62.300 -0.083 0.000 1.033 72 V CB 0.529 32.319 31.823 -0.054 0.000 0.993 72 V HN 0.380 nan 8.190 nan 0.000 0.477 73 E N 7.111 127.304 120.200 -0.012 0.000 2.373 73 E HA 0.245 4.595 4.350 -0.001 0.000 0.263 73 E C -2.264 174.330 176.600 -0.010 0.000 1.073 73 E CA -1.772 54.622 56.400 -0.010 0.000 0.894 73 E CB 0.630 30.336 29.700 0.008 0.000 1.008 73 E HN 0.487 nan 8.360 nan 0.000 0.420 74 P HA -0.049 nan 4.420 nan 0.000 0.267 74 P C -1.114 176.188 177.300 0.003 0.000 1.209 74 P CA 0.276 63.376 63.100 -0.001 0.000 0.763 74 P CB 0.036 31.740 31.700 0.006 0.000 0.816 75 N N 1.169 119.868 118.700 -0.002 0.000 2.469 75 N HA -0.105 4.635 4.740 -0.001 0.000 0.283 75 N C -2.582 172.921 175.510 -0.012 0.000 1.326 75 N CA -0.436 52.608 53.050 -0.011 0.000 0.646 75 N CB -1.135 37.350 38.487 -0.002 0.000 0.894 75 N HN 0.359 nan 8.380 nan 0.000 0.533 76 P HA 0.032 nan 4.420 nan 0.000 0.267 76 P C -0.365 176.928 177.300 -0.011 0.000 1.209 76 P CA 0.344 63.441 63.100 -0.005 0.000 0.763 76 P CB 0.663 32.356 31.700 -0.011 0.000 0.816 77 K N 2.830 123.245 120.400 0.026 0.000 2.095 77 K HA 0.126 4.446 4.320 -0.001 0.000 0.252 77 K C 1.033 177.673 176.600 0.067 0.000 0.977 77 K CA -0.425 55.886 56.287 0.040 0.000 0.900 77 K CB 0.865 33.395 32.500 0.050 0.000 1.060 77 K HN 0.427 nan 8.250 nan 0.000 0.449 78 D N 0.178 120.640 120.400 0.104 0.000 2.178 78 D HA -0.175 4.465 4.640 -0.001 0.000 0.201 78 D C 1.275 177.636 176.300 0.101 0.000 0.980 78 D CA 1.766 55.855 54.000 0.148 0.000 0.842 78 D CB -0.613 40.323 40.800 0.227 0.000 0.948 78 D HN 0.646 nan 8.370 nan 0.000 0.472 79 T N -1.905 112.699 114.554 0.083 0.000 2.915 79 T HA -0.110 4.240 4.350 -0.001 0.000 0.269 79 T C 1.668 176.421 174.700 0.089 0.000 1.071 79 T CA 1.201 63.344 62.100 0.071 0.000 1.132 79 T CB -0.833 68.073 68.868 0.063 0.000 0.878 79 T HN 0.261 nan 8.240 nan 0.000 0.479 80 N N 1.005 119.776 118.700 0.119 0.000 2.166 80 N HA -0.027 4.713 4.740 -0.001 0.000 0.186 80 N C 1.728 177.315 175.510 0.129 0.000 1.019 80 N CA 0.957 54.132 53.050 0.209 0.000 0.856 80 N CB -0.271 38.342 38.487 0.211 0.000 0.993 80 N HN 0.190 nan 8.380 nan 0.000 0.426 81 V N 0.802 120.751 119.914 0.059 0.000 2.453 81 V HA -0.120 4.000 4.120 -0.001 0.000 0.247 81 V C 2.259 178.303 176.094 -0.083 0.000 1.048 81 V CA 1.366 63.656 62.300 -0.018 0.000 1.049 81 V CB -0.338 31.498 31.823 0.022 0.000 0.672 81 V HN 0.160 nan 8.190 nan 0.000 0.457 82 R N 0.543 121.024 120.500 -0.032 0.000 2.090 82 R HA -0.091 4.248 4.340 -0.001 0.000 0.228 82 R C 1.880 178.128 176.300 -0.086 0.000 1.110 82 R CA 1.389 57.466 56.100 -0.038 0.000 0.973 82 R CB -0.560 29.744 30.300 0.008 0.000 0.869 82 R HN 0.486 nan 8.270 nan 0.000 0.440 83 D N -1.363 118.980 120.400 -0.095 0.000 2.178 83 D HA -0.038 4.602 4.640 -0.001 0.000 0.202 83 D C 1.650 177.634 176.300 -0.526 0.000 0.974 83 D CA 1.495 55.412 54.000 -0.138 0.000 0.841 83 D CB -0.394 40.454 40.800 0.081 0.000 0.953 83 D HN 0.430 nan 8.370 nan 0.000 0.478 84 G N 0.637 108.898 108.800 -0.898 0.000 2.403 84 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.216 84 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.216 84 G C 1.559 176.186 174.900 -0.455 0.000 1.154 84 G CA 0.227 44.565 45.100 -1.271 0.000 0.784 84 G HN 0.216 nan 8.290 nan 0.000 0.538 85 L N 1.504 122.569 121.223 -0.263 0.000 2.056 85 L HA 0.201 4.541 4.340 -0.001 0.000 0.207 85 L C 3.033 179.897 176.870 -0.010 0.000 1.078 85 L CA 2.042 56.819 54.840 -0.104 0.000 0.749 85 L CB -0.785 41.216 42.059 -0.096 0.000 0.901 85 L HN 0.219 nan 8.230 nan 0.000 0.433 86 A N -0.942 121.842 122.820 -0.060 0.000 1.917 86 A HA -0.200 4.119 4.320 -0.001 0.000 0.219 86 A C 2.247 179.831 177.584 0.001 0.000 1.182 86 A CA 2.355 54.381 52.037 -0.018 0.000 0.633 86 A CB -1.200 17.784 19.000 -0.027 0.000 0.819 86 A HN 0.339 nan 8.150 nan 0.000 0.448 87 V N -1.549 118.345 119.914 -0.033 0.000 2.358 87 V HA -0.215 3.905 4.120 -0.001 0.000 0.246 87 V C 2.252 178.374 176.094 0.046 0.000 1.047 87 V CA 1.908 64.214 62.300 0.009 0.000 1.035 87 V CB -1.035 30.799 31.823 0.019 0.000 0.658 87 V HN 0.606 nan 8.190 nan 0.000 0.452 88 F N 1.249 121.152 119.950 -0.078 0.000 2.154 88 F HA -0.231 4.295 4.527 -0.001 0.000 0.301 88 F C 2.559 178.340 175.800 -0.033 0.000 1.087 88 F CA 1.877 59.848 58.000 -0.048 0.000 1.274 88 F CB -0.094 38.869 39.000 -0.061 0.000 1.009 88 F HN 0.010 nan 8.300 nan 0.000 0.485 89 R N -0.477 120.114 120.500 0.152 0.000 2.055 89 R HA -0.048 4.292 4.340 -0.001 0.000 0.226 89 R C 2.408 178.702 176.300 -0.011 0.000 1.135 89 R CA 1.135 57.280 56.100 0.076 0.000 0.959 89 R CB -0.588 29.770 30.300 0.096 0.000 0.854 89 R HN 0.202 nan 8.270 nan 0.000 0.431 90 R N 1.088 121.587 120.500 -0.002 0.000 2.120 90 R HA -0.113 4.227 4.340 -0.001 0.000 0.234 90 R C 0.914 177.193 176.300 -0.036 0.000 1.123 90 R CA 1.287 57.380 56.100 -0.012 0.000 0.975 90 R CB 0.211 30.512 30.300 0.002 0.000 0.866 90 R HN 0.159 nan 8.270 nan 0.000 0.446 91 E N 0.355 120.517 120.200 -0.063 0.000 2.465 91 E HA -0.013 4.336 4.350 -0.001 0.000 0.195 91 E C -0.379 176.138 176.600 -0.139 0.000 1.028 91 E CA -0.058 56.293 56.400 -0.082 0.000 0.899 91 E CB 0.650 30.312 29.700 -0.064 0.000 1.032 91 E HN 0.285 nan 8.360 nan 0.000 0.468 92 Q N -0.027 119.670 119.800 -0.172 0.000 2.439 92 Q HA -0.197 4.143 4.340 -0.001 0.000 0.325 92 Q C -0.581 175.218 176.000 -0.334 0.000 1.372 92 Q CA 0.126 55.802 55.803 -0.212 0.000 0.909 92 Q CB -1.876 26.788 28.738 -0.122 0.000 1.167 92 Q HN 0.306 nan 8.270 nan 0.000 0.418 93 C N -0.462 118.466 119.300 -0.621 0.000 2.657 93 C HA 0.104 4.564 4.460 -0.001 0.000 0.404 93 C C 1.638 176.203 174.990 -0.708 0.000 1.291 93 C CA 0.109 58.692 59.018 -0.724 0.000 2.218 93 C CB 0.926 28.132 27.740 -0.890 0.000 2.687 93 C HN 0.651 nan 8.230 nan 0.000 0.634 94 D N -0.670 119.551 120.400 -0.299 0.000 2.473 94 D HA 0.359 4.999 4.640 -0.001 0.000 0.242 94 D C -0.149 176.189 176.300 0.062 0.000 1.106 94 D CA 0.141 54.091 54.000 -0.084 0.000 0.854 94 D CB 0.385 41.149 40.800 -0.060 0.000 1.192 94 D HN 0.588 nan 8.370 nan 0.000 0.503 95 I N 0.269 120.897 120.570 0.096 0.000 2.908 95 I HA 0.349 4.519 4.170 -0.001 0.000 0.300 95 I C -1.734 174.500 176.117 0.194 0.000 1.385 95 I CA -0.857 60.530 61.300 0.145 0.000 1.004 95 I CB 2.030 40.076 38.000 0.076 0.000 1.309 95 I HN -0.282 nan 8.210 nan 0.000 0.449 96 I N 6.944 127.622 120.570 0.180 0.000 2.355 96 I HA 0.398 4.567 4.170 -0.001 0.000 0.288 96 I C -0.842 175.350 176.117 0.125 0.000 0.999 96 I CA -0.830 60.573 61.300 0.172 0.000 1.163 96 I CB 1.734 39.820 38.000 0.143 0.000 1.316 96 I HN 0.150 nan 8.210 nan 0.000 0.454 97 V N 4.951 124.939 119.914 0.123 0.000 2.347 97 V HA 0.354 4.474 4.120 -0.001 0.000 0.280 97 V C 0.327 176.498 176.094 0.129 0.000 1.021 97 V CA -0.516 61.853 62.300 0.114 0.000 0.847 97 V CB 1.576 33.457 31.823 0.096 0.000 0.990 97 V HN 0.821 nan 8.190 nan 0.000 0.444 98 T N 2.308 116.954 114.554 0.153 0.000 2.767 98 T HA 0.674 5.024 4.350 -0.001 0.000 0.284 98 T C -0.673 174.124 174.700 0.161 0.000 0.973 98 T CA -0.713 61.486 62.100 0.166 0.000 0.996 98 T CB 1.617 70.638 68.868 0.256 0.000 0.927 98 T HN 0.490 nan 8.240 nan 0.000 0.456 99 V N 3.567 123.528 119.914 0.078 0.000 2.443 99 V HA 0.844 4.963 4.120 -0.001 0.000 0.293 99 V C 0.237 176.312 176.094 -0.032 0.000 1.021 99 V CA 0.966 63.303 62.300 0.062 0.000 0.848 99 V CB 0.653 32.517 31.823 0.069 0.000 0.998 99 V HN 1.588 nan 8.190 nan 0.000 0.424 100 G N 4.297 113.056 108.800 -0.068 0.000 2.332 100 G HA2 0.428 4.388 3.960 -0.001 0.000 0.265 100 G HA3 0.428 4.388 3.960 -0.001 0.000 0.265 100 G C 0.044 174.826 174.900 -0.198 0.000 1.329 100 G CA 0.115 45.136 45.100 -0.131 0.000 0.949 100 G HN 1.299 nan 8.290 nan 0.000 0.476 101 G N -1.032 107.663 108.800 -0.175 0.000 2.882 101 G HA2 0.564 4.524 3.960 -0.001 0.000 0.164 101 G HA3 0.564 4.524 3.960 -0.001 0.000 0.164 101 G C 1.526 176.353 174.900 -0.121 0.000 1.429 101 G CA 0.854 45.915 45.100 -0.065 0.000 1.059 101 G HN 1.747 nan 8.290 nan 0.000 0.581 102 G N -0.131 108.697 108.800 0.047 0.000 2.446 102 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.217 102 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.217 102 G C 2.080 176.995 174.900 0.024 0.000 1.168 102 G CA 1.780 46.939 45.100 0.097 0.000 0.771 102 G HN 0.495 nan 8.290 nan 0.000 0.551 103 S N 1.741 117.426 115.700 -0.026 0.000 2.351 103 S HA -0.078 4.391 4.470 -0.001 0.000 0.220 103 S C 0.204 174.783 174.600 -0.036 0.000 1.035 103 S CA 1.725 59.909 58.200 -0.027 0.000 1.031 103 S CB -0.928 62.256 63.200 -0.027 0.000 0.928 103 S HN 0.308 nan 8.310 nan 0.000 0.433 104 P HA -0.057 nan 4.420 nan 0.000 0.220 104 P C 0.680 177.964 177.300 -0.027 0.000 1.148 104 P CA 1.167 64.215 63.100 -0.085 0.000 0.803 104 P CB -0.100 31.502 31.700 -0.164 0.000 0.782 105 H N -1.149 117.949 119.070 0.047 0.000 2.395 105 H HA -0.070 4.486 4.556 -0.001 0.000 0.299 105 H C 1.617 176.961 175.328 0.028 0.000 1.070 105 H CA 0.884 56.958 56.048 0.043 0.000 1.356 105 H CB -0.203 29.588 29.762 0.048 0.000 1.401 105 H HN 0.122 nan 8.280 nan 0.000 0.524 106 D N 0.073 120.552 120.400 0.131 0.000 2.117 106 D HA -0.155 4.484 4.640 -0.001 0.000 0.198 106 D C 2.245 178.568 176.300 0.038 0.000 0.982 106 D CA 0.771 54.807 54.000 0.059 0.000 0.828 106 D CB -0.542 40.268 40.800 0.017 0.000 0.967 106 D HN 0.334 nan 8.370 nan 0.000 0.464 107 C N 1.068 120.399 119.300 0.052 0.000 2.446 107 C HA 0.001 4.461 4.460 -0.001 0.000 0.277 107 C C 2.875 177.905 174.990 0.067 0.000 1.275 107 C CA 1.373 60.432 59.018 0.069 0.000 1.727 107 C CB -1.131 26.679 27.740 0.117 0.000 2.010 107 C HN 0.411 nan 8.230 nan 0.000 0.486 108 G N 0.320 109.171 108.800 0.084 0.000 2.459 108 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.217 108 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.217 108 G C 1.745 176.654 174.900 0.015 0.000 1.183 108 G CA 1.000 46.143 45.100 0.071 0.000 0.776 108 G HN 0.664 nan 8.290 nan 0.000 0.552 109 K N 0.174 120.585 120.400 0.019 0.000 2.032 109 K HA -0.073 4.247 4.320 -0.001 0.000 0.209 109 K C 2.768 179.338 176.600 -0.050 0.000 1.048 109 K CA 1.078 57.351 56.287 -0.024 0.000 0.927 109 K CB -0.567 31.924 32.500 -0.015 0.000 0.712 109 K HN 0.275 nan 8.250 nan 0.000 0.441 110 G N 1.634 110.417 108.800 -0.028 0.000 2.491 110 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.218 110 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.218 110 G C 1.523 176.385 174.900 -0.062 0.000 1.180 110 G CA 1.087 46.172 45.100 -0.024 0.000 0.774 110 G HN 0.175 nan 8.290 nan 0.000 0.562 111 I N 1.361 121.880 120.570 -0.085 0.000 2.264 111 I HA -0.132 4.038 4.170 -0.001 0.000 0.248 111 I C 3.029 178.977 176.117 -0.282 0.000 1.111 111 I CA 1.051 62.244 61.300 -0.179 0.000 1.382 111 I CB -0.387 37.511 38.000 -0.170 0.000 1.060 111 I HN 0.262 nan 8.210 nan 0.000 0.418 112 G N 0.777 109.449 108.800 -0.214 0.000 2.422 112 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.218 112 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.218 112 G C 1.657 176.455 174.900 -0.169 0.000 1.140 112 G CA 0.520 45.487 45.100 -0.221 0.000 0.775 112 G HN 0.331 nan 8.290 nan 0.000 0.545 113 I N 1.046 121.535 120.570 -0.134 0.000 2.235 113 I HA -0.004 4.165 4.170 -0.001 0.000 0.241 113 I C 3.207 179.288 176.117 -0.061 0.000 1.085 113 I CA 0.859 62.091 61.300 -0.114 0.000 1.378 113 I CB -0.192 37.676 38.000 -0.220 0.000 1.076 113 I HN 0.186 nan 8.210 nan 0.000 0.415 114 A N 0.759 123.528 122.820 -0.085 0.000 2.019 114 A HA -0.084 4.235 4.320 -0.001 0.000 0.219 114 A C 2.351 179.892 177.584 -0.072 0.000 1.164 114 A CA 1.719 53.728 52.037 -0.046 0.000 0.644 114 A CB -0.664 18.317 19.000 -0.032 0.000 0.805 114 A HN 0.437 nan 8.150 nan 0.000 0.449 115 A N -2.028 120.693 122.820 -0.166 0.000 2.208 115 A HA 0.211 4.531 4.320 -0.001 0.000 0.209 115 A C 1.739 179.250 177.584 -0.122 0.000 1.161 115 A CA 1.628 53.551 52.037 -0.189 0.000 0.782 115 A CB -0.234 18.479 19.000 -0.479 0.000 0.816 115 A HN 0.334 nan 8.150 nan 0.000 0.477 116 T N -1.485 112.998 114.554 -0.117 0.000 2.986 116 T HA 0.225 4.575 4.350 -0.001 0.000 0.264 116 T C -0.412 174.017 174.700 -0.453 0.000 0.964 116 T CA 0.037 62.005 62.100 -0.219 0.000 0.895 116 T CB 0.057 68.806 68.868 -0.198 0.000 1.163 116 T HN 0.552 nan 8.240 nan 0.000 0.517 117 H N 0.920 119.892 119.070 -0.164 0.000 2.690 117 H HA 0.586 5.142 4.556 -0.001 0.000 0.368 117 H C -0.494 174.831 175.328 -0.006 0.000 1.150 117 H CA -0.830 55.118 56.048 -0.167 0.000 1.174 117 H CB 1.239 30.676 29.762 -0.542 0.000 1.684 117 H HN -0.019 nan 8.280 nan 0.000 0.538 118 E N 0.937 121.259 120.200 0.203 0.000 2.415 118 E HA 0.258 4.608 4.350 -0.001 0.000 0.262 118 E C 0.305 177.044 176.600 0.231 0.000 1.038 118 E CA 0.611 57.117 56.400 0.177 0.000 0.921 118 E CB 0.353 30.142 29.700 0.149 0.000 0.950 118 E HN 0.860 nan 8.360 nan 0.000 0.438 119 G N 4.104 112.983 108.800 0.131 0.000 2.903 119 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.332 119 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.332 119 G C -0.204 174.770 174.900 0.124 0.000 0.190 119 G CA 0.644 45.805 45.100 0.102 0.000 1.231 119 G HN 0.896 nan 8.290 nan 0.000 0.363 120 D N -0.071 120.400 120.400 0.119 0.000 10.822 120 D HA -0.186 4.453 4.640 -0.001 0.000 0.356 120 D C 0.596 177.021 176.300 0.208 0.000 3.123 120 D CA 0.867 54.934 54.000 0.111 0.000 2.621 120 D CB -0.787 40.039 40.800 0.044 0.000 1.197 120 D HN 0.844 nan 8.370 nan 0.000 0.942 121 L N 1.971 123.304 121.223 0.182 0.000 2.694 121 L HA 0.250 4.590 4.340 -0.001 0.000 0.228 121 L C 1.930 178.901 176.870 0.169 0.000 1.048 121 L CA 0.314 55.322 54.840 0.281 0.000 0.887 121 L CB -0.504 41.716 42.059 0.269 0.000 1.265 121 L HN 0.622 nan 8.230 nan 0.000 0.492 122 Y N 0.753 120.905 120.300 -0.246 0.000 2.315 122 Y HA -0.273 4.277 4.550 -0.001 0.000 0.288 122 Y C 2.517 178.176 175.900 -0.401 0.000 1.154 122 Y CA 2.089 59.768 58.100 -0.701 0.000 1.229 122 Y CB -0.235 37.811 38.460 -0.691 0.000 0.980 122 Y HN 0.400 nan 8.280 nan 0.000 0.540 123 Q N -0.903 118.673 119.800 -0.373 0.000 2.152 123 Q HA -0.257 4.083 4.340 -0.001 0.000 0.206 123 Q C 1.123 176.790 176.000 -0.555 0.000 0.985 123 Q CA 2.074 57.557 55.803 -0.533 0.000 0.863 123 Q CB -0.351 28.022 28.738 -0.609 0.000 0.904 123 Q HN 0.693 nan 8.270 nan 0.000 0.422 124 Y N -0.516 119.678 120.300 -0.176 0.000 2.471 124 Y HA 0.297 4.846 4.550 -0.001 0.000 0.286 124 Y C 0.546 176.394 175.900 -0.086 0.000 1.188 124 Y CA -0.088 57.937 58.100 -0.124 0.000 1.286 124 Y CB -0.014 38.372 38.460 -0.124 0.000 1.072 124 Y HN 0.045 nan 8.280 nan 0.000 0.517 125 A N 1.021 123.815 122.820 -0.043 0.000 2.522 125 A HA 0.500 4.820 4.320 -0.001 0.000 0.256 125 A C 1.007 178.590 177.584 -0.002 0.000 1.086 125 A CA 1.064 53.126 52.037 0.042 0.000 0.763 125 A CB -0.771 18.194 19.000 -0.057 0.000 1.024 125 A HN 0.569 nan 8.150 nan 0.000 0.502 126 G N 1.302 110.140 108.800 0.064 0.000 2.340 126 G HA2 0.379 4.338 3.960 -0.001 0.000 0.282 126 G HA3 0.379 4.338 3.960 -0.001 0.000 0.282 126 G C -0.134 174.799 174.900 0.055 0.000 1.312 126 G CA -0.169 44.954 45.100 0.040 0.000 0.942 126 G HN 1.342 nan 8.290 nan 0.000 0.495 127 I N -0.966 119.628 120.570 0.040 0.000 5.825 127 I HA 0.606 4.775 4.170 -0.001 0.000 0.130 127 I C 1.152 177.295 176.117 0.044 0.000 1.093 127 I CA 0.064 61.391 61.300 0.044 0.000 1.332 127 I CB -0.419 37.600 38.000 0.032 0.000 1.366 127 I HN 0.465 nan 8.210 nan 0.000 0.614 128 E N 0.589 120.821 120.200 0.052 0.000 1.858 128 E HA 0.077 4.427 4.350 -0.001 0.000 0.278 128 E C 0.230 176.873 176.600 0.071 0.000 1.172 128 E CA 0.427 56.873 56.400 0.076 0.000 1.127 128 E CB -0.536 29.232 29.700 0.114 0.000 1.084 128 E HN 0.667 nan 8.360 nan 0.000 0.455 129 T N 0.211 114.796 114.554 0.052 0.000 3.054 129 T HA 0.208 4.558 4.350 -0.001 0.000 0.255 129 T C 0.291 175.035 174.700 0.074 0.000 1.035 129 T CA -0.461 61.687 62.100 0.080 0.000 0.941 129 T CB 0.216 69.146 68.868 0.104 0.000 1.026 129 T HN 0.053 nan 8.240 nan 0.000 0.533 130 L N 2.330 123.533 121.223 -0.033 0.000 2.307 130 L HA 0.536 4.875 4.340 -0.001 0.000 0.282 130 L C 1.227 178.142 176.870 0.076 0.000 1.051 130 L CA 0.043 54.797 54.840 -0.142 0.000 0.804 130 L CB 1.567 43.421 42.059 -0.341 0.000 1.197 130 L HN 0.164 nan 8.230 nan 0.000 0.431 131 T N 0.030 114.739 114.554 0.258 0.000 3.018 131 T HA 0.243 4.593 4.350 -0.001 0.000 0.246 131 T C 0.589 175.340 174.700 0.085 0.000 1.026 131 T CA 0.042 62.241 62.100 0.166 0.000 1.081 131 T CB 0.168 69.121 68.868 0.141 0.000 0.970 131 T HN 0.416 nan 8.240 nan 0.000 0.475 132 N N 2.357 121.072 118.700 0.025 0.000 2.417 132 N HA 0.381 5.121 4.740 -0.001 0.000 0.300 132 N C -3.006 172.423 175.510 -0.134 0.000 1.102 132 N CA -1.864 51.093 53.050 -0.155 0.000 0.886 132 N CB 1.351 39.602 38.487 -0.393 0.000 1.203 132 N HN 0.094 nan 8.380 nan 0.000 0.496 133 P HA 0.148 nan 4.420 nan 0.000 0.271 133 P C 0.087 177.309 177.300 -0.130 0.000 1.216 133 P CA -0.066 62.936 63.100 -0.164 0.000 0.771 133 P CB 0.852 32.492 31.700 -0.101 0.000 0.864 134 L N 4.322 125.465 121.223 -0.133 0.000 2.476 134 L HA 0.278 4.617 4.340 -0.001 0.000 0.255 134 L C -1.705 175.126 176.870 -0.064 0.000 1.218 134 L CA -1.985 52.796 54.840 -0.099 0.000 0.819 134 L CB -0.877 41.116 42.059 -0.110 0.000 1.119 134 L HN 0.227 nan 8.230 nan 0.000 0.485 135 P HA 0.089 nan 4.420 nan 0.000 0.269 135 P C -2.461 174.853 177.300 0.024 0.000 1.215 135 P CA -0.934 62.185 63.100 0.032 0.000 0.780 135 P CB -0.406 31.364 31.700 0.117 0.000 0.898 136 P HA 0.028 nan 4.420 nan 0.000 0.263 136 P C -0.428 176.901 177.300 0.049 0.000 1.175 136 P CA 1.011 64.133 63.100 0.037 0.000 0.761 136 P CB 0.272 32.000 31.700 0.046 0.000 0.794 137 I N 2.828 123.419 120.570 0.036 0.000 2.465 137 I HA 0.267 4.437 4.170 -0.001 0.000 0.291 137 I C -0.187 175.963 176.117 0.055 0.000 1.014 137 I CA -1.098 60.231 61.300 0.047 0.000 1.093 137 I CB 2.282 40.297 38.000 0.026 0.000 1.267 137 I HN -0.026 nan 8.210 nan 0.000 0.431 138 V N 5.687 125.645 119.914 0.073 0.000 2.334 138 V HA 0.545 4.665 4.120 -0.001 0.000 0.281 138 V C 0.213 176.365 176.094 0.096 0.000 1.016 138 V CA -0.506 61.842 62.300 0.080 0.000 0.832 138 V CB 1.445 33.314 31.823 0.076 0.000 0.999 138 V HN 0.811 nan 8.190 nan 0.000 0.439 139 A N 4.899 127.768 122.820 0.082 0.000 2.273 139 A HA 0.671 4.991 4.320 -0.001 0.000 0.320 139 A C -0.355 177.304 177.584 0.126 0.000 1.358 139 A CA -0.460 51.635 52.037 0.097 0.000 0.910 139 A CB 1.218 20.172 19.000 -0.077 0.000 1.159 139 A HN 1.078 nan 8.150 nan 0.000 0.526 140 V N 4.745 124.788 119.914 0.215 0.000 2.348 140 V HA 0.282 4.401 4.120 -0.001 0.000 0.270 140 V C 0.073 176.345 176.094 0.298 0.000 1.037 140 V CA -0.715 61.706 62.300 0.201 0.000 0.872 140 V CB 0.720 32.627 31.823 0.139 0.000 1.002 140 V HN 0.875 nan 8.190 nan 0.000 0.464 141 N N 4.223 123.080 118.700 0.261 0.000 2.499 141 N HA 0.241 4.980 4.740 -0.001 0.000 0.281 141 N C 0.346 175.971 175.510 0.192 0.000 1.098 141 N CA 0.017 53.251 53.050 0.308 0.000 0.979 141 N CB 1.796 40.420 38.487 0.228 0.000 1.121 141 N HN 0.764 nan 8.380 nan 0.000 0.466 142 T N 0.953 115.602 114.554 0.159 0.000 3.003 142 T HA 0.109 4.458 4.350 -0.001 0.000 0.261 142 T C -0.027 174.722 174.700 0.082 0.000 1.003 142 T CA 0.327 62.483 62.100 0.094 0.000 0.917 142 T CB 0.390 69.291 68.868 0.056 0.000 1.084 142 T HN 0.412 nan 8.240 nan 0.000 0.522 143 T N 1.981 116.599 114.554 0.107 0.000 2.848 143 T HA 0.599 4.949 4.350 -0.001 0.000 0.285 143 T C -0.489 174.278 174.700 0.112 0.000 0.995 143 T CA -0.539 61.617 62.100 0.094 0.000 0.970 143 T CB 1.394 70.314 68.868 0.087 0.000 0.976 143 T HN 0.067 nan 8.240 nan 0.000 0.441 144 A N 2.791 125.663 122.820 0.086 0.000 3.091 144 A HA 0.611 4.931 4.320 -0.001 0.000 0.264 144 A C 1.182 178.832 177.584 0.109 0.000 1.673 144 A CA 0.226 52.316 52.037 0.090 0.000 1.362 144 A CB -0.830 18.201 19.000 0.051 0.000 1.137 144 A HN 0.996 nan 8.150 nan 0.000 0.617 145 G N -0.393 108.499 108.800 0.154 0.000 2.789 145 G HA2 0.089 4.048 3.960 -0.001 0.000 0.164 145 G HA3 0.089 4.048 3.960 -0.001 0.000 0.164 145 G C 1.350 176.436 174.900 0.310 0.000 1.279 145 G CA 0.927 46.137 45.100 0.183 0.000 0.741 145 G HN 0.703 nan 8.290 nan 0.000 0.685 146 T N -1.124 113.609 114.554 0.298 0.000 3.014 146 T HA 0.368 4.718 4.350 -0.001 0.000 0.263 146 T C 1.854 176.757 174.700 0.339 0.000 1.078 146 T CA 1.655 63.971 62.100 0.361 0.000 1.135 146 T CB -0.112 68.903 68.868 0.245 0.000 0.895 146 T HN 1.829 nan 8.240 nan 0.000 0.480 147 A N 0.514 123.494 122.820 0.267 0.000 2.826 147 A HA -0.215 4.104 4.320 -0.001 0.000 0.274 147 A C 1.744 179.389 177.584 0.101 0.000 1.443 147 A CA 1.116 53.262 52.037 0.181 0.000 0.833 147 A CB -2.596 16.530 19.000 0.209 0.000 1.023 147 A HN 0.586 nan 8.150 nan 0.000 0.600 148 S N 0.209 115.987 115.700 0.130 0.000 2.419 148 S HA -0.142 4.328 4.470 -0.001 0.000 0.233 148 S C 1.820 176.342 174.600 -0.130 0.000 1.016 148 S CA 1.163 59.408 58.200 0.075 0.000 0.974 148 S CB -0.235 63.094 63.200 0.215 0.000 0.786 148 S HN 0.988 nan 8.310 nan 0.000 0.492 149 E N 0.834 120.833 120.200 -0.335 0.000 2.515 149 E HA -0.034 4.316 4.350 -0.001 0.000 0.201 149 E C 1.181 177.679 176.600 -0.171 0.000 1.071 149 E CA 0.579 56.729 56.400 -0.416 0.000 0.880 149 E CB -0.091 29.357 29.700 -0.420 0.000 0.828 149 E HN 0.396 nan 8.360 nan 0.000 0.540 150 V N 0.309 120.149 119.914 -0.124 0.000 3.382 150 V HA 0.111 4.231 4.120 -0.001 0.000 0.296 150 V C 0.180 176.180 176.094 -0.156 0.000 1.529 150 V CA 0.232 62.465 62.300 -0.111 0.000 1.048 150 V CB 1.011 32.783 31.823 -0.086 0.000 0.878 150 V HN 0.117 nan 8.190 nan 0.000 0.442 151 T N 1.000 115.470 114.554 -0.140 0.000 2.929 151 T HA 0.284 4.633 4.350 -0.001 0.000 0.284 151 T C 1.145 175.749 174.700 -0.159 0.000 1.014 151 T CA -0.519 61.485 62.100 -0.160 0.000 1.051 151 T CB 1.363 70.209 68.868 -0.037 0.000 1.028 151 T HN 0.447 nan 8.240 nan 0.000 0.485 152 R N 1.902 122.231 120.500 -0.284 0.000 2.297 152 R HA 0.080 4.420 4.340 -0.001 0.000 0.197 152 R C -0.469 175.631 176.300 -0.332 0.000 0.943 152 R CA 0.264 56.177 56.100 -0.312 0.000 1.038 152 R CB -0.246 29.845 30.300 -0.348 0.000 0.957 152 R HN 0.610 nan 8.270 nan 0.000 0.484 153 H N 0.106 119.153 119.070 -0.039 0.000 2.487 153 H HA 0.306 4.861 4.556 -0.000 0.000 0.333 153 H C -0.704 174.613 175.328 -0.017 0.000 1.114 153 H CA -0.449 55.593 56.048 -0.009 0.000 1.310 153 H CB 1.642 31.421 29.762 0.029 0.000 1.462 153 H HN 0.133 nan 8.280 nan 0.000 0.516 154 C N 4.367 123.722 119.300 0.091 0.000 2.344 154 C HA 0.572 5.032 4.460 -0.001 0.000 0.326 154 C C -0.621 174.352 174.990 -0.028 0.000 1.201 154 C CA -0.594 58.438 59.018 0.024 0.000 1.410 154 C CB -0.538 27.196 27.740 -0.010 0.000 2.070 154 C HN 0.718 nan 8.230 nan 0.000 0.445 155 V N 9.076 128.947 119.914 -0.072 0.000 2.350 155 V HA 0.637 4.757 4.120 -0.001 0.000 0.285 155 V C -1.113 174.812 176.094 -0.282 0.000 1.014 155 V CA -0.272 61.921 62.300 -0.179 0.000 0.831 155 V CB 1.021 32.769 31.823 -0.125 0.000 1.000 155 V HN 0.824 nan 8.190 nan 0.000 0.433 156 L N 4.785 125.660 121.223 -0.579 0.000 2.303 156 L HA 0.690 5.029 4.340 -0.001 0.000 0.266 156 L C 0.426 176.953 176.870 -0.573 0.000 1.011 156 L CA -0.379 54.117 54.840 -0.572 0.000 0.818 156 L CB 1.988 43.679 42.059 -0.614 0.000 1.326 156 L HN 0.527 nan 8.230 nan 0.000 0.435 157 T N 1.321 115.741 114.554 -0.223 0.000 2.767 157 T HA 0.245 4.595 4.350 -0.001 0.000 0.284 157 T C 0.213 174.997 174.700 0.141 0.000 0.973 157 T CA -0.472 61.607 62.100 -0.035 0.000 0.996 157 T CB 0.733 69.594 68.868 -0.012 0.000 0.927 157 T HN 0.384 nan 8.240 nan 0.000 0.456 158 N N 2.329 121.197 118.700 0.279 0.000 2.411 158 N HA 0.066 4.806 4.740 -0.001 0.000 0.259 158 N C 1.062 176.588 175.510 0.027 0.000 1.103 158 N CA -0.058 53.093 53.050 0.168 0.000 0.954 158 N CB 1.042 39.473 38.487 -0.094 0.000 1.085 158 N HN 0.498 nan 8.380 nan 0.000 0.485 159 T N 2.386 116.952 114.554 0.021 0.000 2.951 159 T HA -0.097 4.253 4.350 -0.001 0.000 0.268 159 T C 1.385 176.070 174.700 -0.025 0.000 1.073 159 T CA 0.823 62.925 62.100 0.004 0.000 1.134 159 T CB 0.146 69.024 68.868 0.016 0.000 0.884 159 T HN 0.623 nan 8.240 nan 0.000 0.479 160 E N 0.980 121.144 120.200 -0.059 0.000 2.107 160 E HA -0.125 4.225 4.350 -0.001 0.000 0.191 160 E C 2.270 178.823 176.600 -0.078 0.000 0.982 160 E CA 1.485 57.843 56.400 -0.071 0.000 0.809 160 E CB 0.110 29.754 29.700 -0.093 0.000 0.756 160 E HN 0.664 nan 8.360 nan 0.000 0.459 161 T N -3.182 111.306 114.554 -0.111 0.000 3.037 161 T HA 0.197 4.547 4.350 -0.001 0.000 0.251 161 T C 1.374 176.053 174.700 -0.035 0.000 1.079 161 T CA 1.147 63.196 62.100 -0.084 0.000 1.067 161 T CB 0.490 69.280 68.868 -0.130 0.000 0.948 161 T HN 0.270 nan 8.240 nan 0.000 0.496 162 K N -0.905 119.480 120.400 -0.024 0.000 3.553 162 K HA 0.011 4.330 4.320 -0.001 0.000 0.303 162 K C 0.572 177.186 176.600 0.022 0.000 1.327 162 K CA 1.451 57.739 56.287 0.002 0.000 0.983 162 K CB -2.730 29.771 32.500 0.002 0.000 1.275 162 K HN 1.735 nan 8.250 nan 0.000 0.453 163 V N 0.910 120.843 119.914 0.032 0.000 2.612 163 V HA 0.720 4.840 4.120 -0.001 0.000 0.301 163 V C 0.610 176.774 176.094 0.116 0.000 1.046 163 V CA -0.669 61.671 62.300 0.066 0.000 0.946 163 V CB 1.330 33.200 31.823 0.078 0.000 1.003 163 V HN 0.400 nan 8.190 nan 0.000 0.459 164 K N 2.770 123.224 120.400 0.090 0.000 2.258 164 K HA 0.632 4.952 4.320 -0.001 0.000 0.264 164 K C -0.814 175.915 176.600 0.215 0.000 1.007 164 K CA 0.359 56.685 56.287 0.065 0.000 0.941 164 K CB 0.724 33.199 32.500 -0.041 0.000 0.966 164 K HN 0.758 nan 8.250 nan 0.000 0.480 165 F N -1.806 118.193 119.950 0.082 0.000 2.613 165 F HA 0.657 5.184 4.527 -0.000 0.000 0.314 165 F C -1.166 174.686 175.800 0.086 0.000 1.075 165 F CA -1.305 56.770 58.000 0.125 0.000 0.945 165 F CB 0.871 40.028 39.000 0.262 0.000 1.310 165 F HN 0.065 nan 8.300 nan 0.000 0.467 166 V N 2.561 122.615 119.914 0.234 0.000 2.735 166 V HA 0.528 4.648 4.120 -0.001 0.000 0.310 166 V C -0.492 175.719 176.094 0.196 0.000 1.061 166 V CA -0.808 61.568 62.300 0.126 0.000 0.913 166 V CB 1.949 33.838 31.823 0.110 0.000 1.005 166 V HN 0.747 nan 8.190 nan 0.000 0.428 167 I N 3.860 124.516 120.570 0.143 0.000 2.420 167 I HA 0.416 4.586 4.170 -0.001 0.000 0.282 167 I C -0.673 175.482 176.117 0.063 0.000 1.019 167 I CA -0.675 60.693 61.300 0.112 0.000 1.130 167 I CB 1.822 39.879 38.000 0.095 0.000 1.262 167 I HN 0.278 nan 8.210 nan 0.000 0.454 168 V N 5.077 125.027 119.914 0.060 0.000 2.350 168 V HA 0.562 4.681 4.120 -0.001 0.000 0.276 168 V C 0.069 176.143 176.094 -0.033 0.000 1.028 168 V CA -0.099 62.202 62.300 0.001 0.000 0.860 168 V CB 1.240 33.098 31.823 0.057 0.000 0.990 168 V HN 0.795 nan 8.190 nan 0.000 0.453 169 S N 4.995 120.645 115.700 -0.084 0.000 2.542 169 S HA 0.279 4.748 4.470 -0.001 0.000 0.276 169 S C 0.286 174.848 174.600 -0.064 0.000 1.148 169 S CA -0.682 57.484 58.200 -0.056 0.000 0.886 169 S CB 1.167 64.284 63.200 -0.138 0.000 1.109 169 S HN 0.839 nan 8.310 nan 0.000 0.458 170 W N 4.786 126.034 121.300 -0.086 0.000 2.387 170 W HA -0.052 4.608 4.660 -0.001 0.000 0.272 170 W C 0.773 177.256 176.519 -0.060 0.000 1.224 170 W CA 0.765 58.063 57.345 -0.079 0.000 1.210 170 W CB -0.658 28.769 29.460 -0.055 0.000 1.125 170 W HN 0.713 nan 8.180 nan 0.000 0.572 171 R N 0.833 120.797 120.500 -0.893 0.000 2.276 171 R HA -0.016 4.323 4.340 -0.001 0.000 0.203 171 R C 1.607 177.673 176.300 -0.391 0.000 1.017 171 R CA 1.217 56.806 56.100 -0.852 0.000 1.010 171 R CB -0.373 29.415 30.300 -0.853 0.000 0.900 171 R HN 0.350 nan 8.270 nan 0.000 0.469 172 N N -0.479 118.062 118.700 -0.265 0.000 2.422 172 N HA -0.018 4.722 4.740 -0.001 0.000 0.181 172 N C -0.588 174.849 175.510 -0.121 0.000 1.080 172 N CA -0.263 52.688 53.050 -0.166 0.000 0.893 172 N CB 0.262 38.669 38.487 -0.133 0.000 0.973 172 N HN -0.048 nan 8.380 nan 0.000 0.456 173 L N 2.567 123.724 121.223 -0.111 0.000 2.615 173 L HA 0.068 4.408 4.340 -0.001 0.000 0.271 173 L C -1.985 174.851 176.870 -0.055 0.000 1.183 173 L CA -1.322 53.478 54.840 -0.068 0.000 0.933 173 L CB -0.271 41.781 42.059 -0.012 0.000 1.199 173 L HN -0.070 nan 8.230 nan 0.000 0.487 174 P HA 0.052 nan 4.420 nan 0.000 0.265 174 P C 0.601 177.900 177.300 -0.002 0.000 1.187 174 P CA 0.177 63.261 63.100 -0.025 0.000 0.766 174 P CB 0.602 32.281 31.700 -0.034 0.000 0.820 175 S N 0.531 116.239 115.700 0.014 0.000 2.370 175 S HA -0.037 4.433 4.470 -0.001 0.000 0.226 175 S C 0.826 175.456 174.600 0.049 0.000 1.033 175 S CA 0.972 59.191 58.200 0.032 0.000 1.011 175 S CB -0.086 63.138 63.200 0.039 0.000 0.852 175 S HN 0.325 nan 8.310 nan 0.000 0.457 176 V N 1.114 121.066 119.914 0.063 0.000 2.808 176 V HA 0.495 4.614 4.120 -0.001 0.000 0.308 176 V C -0.654 175.497 176.094 0.094 0.000 1.099 176 V CA -0.875 61.486 62.300 0.101 0.000 0.920 176 V CB 2.237 34.161 31.823 0.170 0.000 1.014 176 V HN 0.318 nan 8.190 nan 0.000 0.425 177 S N 5.182 120.943 115.700 0.102 0.000 2.472 177 S HA 0.841 5.310 4.470 -0.001 0.000 0.303 177 S C -0.920 173.793 174.600 0.189 0.000 1.099 177 S CA -0.574 57.684 58.200 0.097 0.000 1.077 177 S CB 1.385 64.615 63.200 0.050 0.000 1.031 177 S HN 0.529 nan 8.310 nan 0.000 0.487 178 I N 3.195 123.869 120.570 0.173 0.000 2.418 178 I HA 0.386 4.556 4.170 -0.001 0.000 0.287 178 I C -0.505 175.731 176.117 0.198 0.000 1.008 178 I CA -0.539 60.885 61.300 0.207 0.000 1.104 178 I CB 1.708 39.791 38.000 0.140 0.000 1.264 178 I HN 0.653 nan 8.210 nan 0.000 0.438 179 N N 4.987 123.840 118.700 0.256 0.000 2.851 179 N HA 0.163 4.903 4.740 -0.001 0.000 0.248 179 N C -1.316 174.341 175.510 0.245 0.000 1.221 179 N CA -0.391 52.810 53.050 0.252 0.000 0.847 179 N CB 1.199 39.871 38.487 0.307 0.000 1.150 179 N HN 0.498 nan 8.380 nan 0.000 0.507 180 D N 2.145 122.643 120.400 0.163 0.000 2.412 180 D HA 0.247 4.886 4.640 -0.001 0.000 0.224 180 D C -1.394 174.955 176.300 0.082 0.000 1.093 180 D CA -2.073 52.001 54.000 0.123 0.000 0.850 180 D CB 1.843 42.694 40.800 0.086 0.000 1.046 180 D HN 0.189 nan 8.370 nan 0.000 0.507 181 P HA -0.126 nan 4.420 nan 0.000 0.220 181 P C 1.614 178.914 177.300 0.000 0.000 1.148 181 P CA 0.148 63.245 63.100 -0.005 0.000 0.803 181 P CB 0.595 32.248 31.700 -0.078 0.000 0.782 182 L N -1.133 120.100 121.223 0.017 0.000 2.187 182 L HA -0.127 4.213 4.340 -0.001 0.000 0.213 182 L C 2.261 179.145 176.870 0.024 0.000 1.100 182 L CA 1.474 56.324 54.840 0.017 0.000 0.765 182 L CB -1.686 40.390 42.059 0.028 0.000 0.904 182 L HN -0.050 nan 8.230 nan 0.000 0.437 183 L N -1.719 119.526 121.223 0.037 0.000 2.492 183 L HA 0.003 4.343 4.340 -0.001 0.000 0.223 183 L C 1.984 178.874 176.870 0.033 0.000 1.132 183 L CA 1.181 56.046 54.840 0.042 0.000 0.850 183 L CB -0.499 41.595 42.059 0.059 0.000 0.966 183 L HN 0.275 nan 8.230 nan 0.000 0.454 184 M N -2.129 117.486 119.600 0.024 0.000 2.428 184 M HA 0.112 4.591 4.480 -0.001 0.000 0.239 184 M C 1.625 177.928 176.300 0.006 0.000 1.121 184 M CA 0.449 55.760 55.300 0.019 0.000 1.019 184 M CB 0.223 32.833 32.600 0.017 0.000 1.485 184 M HN 0.060 nan 8.290 nan 0.000 0.484 185 I N 0.534 121.105 120.570 0.001 0.000 3.176 185 I HA -0.090 4.080 4.170 -0.001 0.000 0.275 185 I C 2.112 178.228 176.117 -0.003 0.000 1.298 185 I CA 0.679 61.975 61.300 -0.007 0.000 1.445 185 I CB -0.277 37.717 38.000 -0.011 0.000 1.075 185 I HN 0.341 nan 8.210 nan 0.000 0.482 186 G N 0.781 109.582 108.800 0.002 0.000 2.985 186 G HA2 -0.006 3.954 3.960 -0.001 0.000 0.209 186 G HA3 -0.006 3.954 3.960 -0.001 0.000 0.209 186 G C 0.548 175.450 174.900 0.003 0.000 1.165 186 G CA -0.283 44.819 45.100 0.002 0.000 0.776 186 G HN 0.267 nan 8.290 nan 0.000 0.541 187 K N 2.253 122.656 120.400 0.004 0.000 2.339 187 K HA 0.252 4.571 4.320 -0.001 0.000 0.286 187 K C -2.325 174.277 176.600 0.003 0.000 1.050 187 K CA -1.436 54.855 56.287 0.006 0.000 0.956 187 K CB 0.993 33.499 32.500 0.011 0.000 0.990 187 K HN 0.070 nan 8.250 nan 0.000 0.475 188 P HA -0.026 nan 4.420 nan 0.000 0.272 188 P C 0.408 177.708 177.300 0.001 0.000 1.223 188 P CA -0.083 63.018 63.100 0.001 0.000 0.784 188 P CB 0.996 32.697 31.700 0.001 0.000 0.923 189 A N 3.376 126.195 122.820 -0.001 0.000 1.909 189 A HA -0.311 4.009 4.320 -0.001 0.000 0.221 189 A C 2.278 179.861 177.584 -0.002 0.000 1.223 189 A CA 3.160 55.196 52.037 -0.002 0.000 0.658 189 A CB -1.782 17.216 19.000 -0.004 0.000 0.831 189 A HN 0.629 nan 8.150 nan 0.000 0.462 190 A N -0.961 121.858 122.820 -0.001 0.000 1.908 190 A HA -0.101 4.219 4.320 -0.001 0.000 0.218 190 A C 2.219 179.805 177.584 0.002 0.000 1.181 190 A CA 1.716 53.752 52.037 -0.001 0.000 0.627 190 A CB -0.569 18.430 19.000 -0.001 0.000 0.818 190 A HN 0.571 nan 8.150 nan 0.000 0.445 191 L N -0.143 121.084 121.223 0.007 0.000 2.027 191 L HA -0.137 4.202 4.340 -0.001 0.000 0.206 191 L C 2.843 179.722 176.870 0.015 0.000 1.074 191 L CA 2.736 57.584 54.840 0.014 0.000 0.745 191 L CB -1.102 40.966 42.059 0.015 0.000 0.898 191 L HN 0.597 nan 8.230 nan 0.000 0.433 192 T N -1.098 113.462 114.554 0.010 0.000 2.867 192 T HA -0.115 4.235 4.350 -0.001 0.000 0.268 192 T C 1.892 176.595 174.700 0.006 0.000 1.057 192 T CA 1.383 63.489 62.100 0.010 0.000 1.136 192 T CB -0.115 68.756 68.868 0.005 0.000 0.874 192 T HN 0.424 nan 8.240 nan 0.000 0.466 193 A N 1.379 124.200 122.820 0.001 0.000 1.877 193 A HA 0.323 4.643 4.320 -0.001 0.000 0.216 193 A C 2.855 180.433 177.584 -0.010 0.000 1.186 193 A CA 2.004 54.038 52.037 -0.006 0.000 0.620 193 A CB -1.496 17.499 19.000 -0.009 0.000 0.822 193 A HN 0.776 nan 8.150 nan 0.000 0.443 194 A N -0.253 122.563 122.820 -0.007 0.000 1.902 194 A HA -0.105 4.214 4.320 -0.001 0.000 0.217 194 A C 2.435 180.015 177.584 -0.007 0.000 1.181 194 A CA 2.608 54.638 52.037 -0.012 0.000 0.623 194 A CB -1.458 17.541 19.000 -0.000 0.000 0.818 194 A HN 0.753 nan 8.150 nan 0.000 0.443 195 T N -2.623 111.941 114.554 0.017 0.000 2.867 195 T HA 0.045 4.395 4.350 -0.001 0.000 0.268 195 T C 1.867 176.579 174.700 0.021 0.000 1.057 195 T CA 1.455 63.578 62.100 0.038 0.000 1.136 195 T CB -0.786 68.116 68.868 0.057 0.000 0.874 195 T HN 0.409 nan 8.240 nan 0.000 0.466 196 G N 1.467 110.272 108.800 0.009 0.000 2.402 196 G HA2 -0.083 3.877 3.960 -0.001 0.000 0.216 196 G HA3 -0.083 3.877 3.960 -0.001 0.000 0.216 196 G C 1.610 176.500 174.900 -0.017 0.000 1.162 196 G CA 0.786 45.889 45.100 0.006 0.000 0.777 196 G HN 0.317 nan 8.290 nan 0.000 0.539 197 M N 0.868 120.445 119.600 -0.037 0.000 2.175 197 M HA 0.006 4.486 4.480 -0.001 0.000 0.264 197 M C 2.029 178.258 176.300 -0.119 0.000 1.063 197 M CA 1.044 56.306 55.300 -0.065 0.000 1.119 197 M CB -0.918 31.642 32.600 -0.067 0.000 1.377 197 M HN 0.209 nan 8.290 nan 0.000 0.415 198 D N 0.673 120.989 120.400 -0.140 0.000 2.106 198 D HA -0.137 4.502 4.640 -0.001 0.000 0.191 198 D C 1.881 177.928 176.300 -0.420 0.000 0.997 198 D CA 2.083 55.926 54.000 -0.261 0.000 0.834 198 D CB 0.053 40.791 40.800 -0.102 0.000 0.956 198 D HN 0.270 nan 8.370 nan 0.000 0.448 199 A N 0.451 123.174 122.820 -0.163 0.000 1.902 199 A HA -0.105 4.215 4.320 -0.001 0.000 0.217 199 A C 2.530 180.118 177.584 0.007 0.000 1.181 199 A CA 1.142 53.177 52.037 -0.003 0.000 0.623 199 A CB -0.898 18.159 19.000 0.094 0.000 0.818 199 A HN 0.426 nan 8.150 nan 0.000 0.443 200 L N -0.450 120.757 121.223 -0.026 0.000 2.017 200 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 200 L C 2.686 179.554 176.870 -0.003 0.000 1.073 200 L CA 2.268 57.104 54.840 -0.007 0.000 0.745 200 L CB -0.725 41.323 42.059 -0.018 0.000 0.894 200 L HN 0.427 nan 8.230 nan 0.000 0.432 201 T N -1.789 112.734 114.554 -0.053 0.000 2.720 201 T HA -0.251 4.098 4.350 -0.001 0.000 0.268 201 T C 1.547 176.289 174.700 0.070 0.000 1.037 201 T CA 1.672 63.767 62.100 -0.008 0.000 1.144 201 T CB -0.554 68.276 68.868 -0.064 0.000 0.864 201 T HN 0.549 nan 8.240 nan 0.000 0.444 202 H N 0.781 119.876 119.070 0.040 0.000 2.319 202 H HA 0.009 4.565 4.556 -0.000 0.000 0.299 202 H C 2.615 177.981 175.328 0.063 0.000 1.092 202 H CA 0.928 56.941 56.048 -0.057 0.000 1.302 202 H CB -0.130 29.603 29.762 -0.048 0.000 1.373 202 H HN 0.396 nan 8.280 nan 0.000 0.497 203 A N 0.719 123.654 122.820 0.192 0.000 1.873 203 A HA -0.138 4.182 4.320 -0.001 0.000 0.215 203 A C 2.610 180.254 177.584 0.101 0.000 1.186 203 A CA 1.693 53.808 52.037 0.130 0.000 0.616 203 A CB -0.888 18.153 19.000 0.068 0.000 0.823 203 A HN 0.356 nan 8.150 nan 0.000 0.442 204 V N -1.490 118.468 119.914 0.074 0.000 2.407 204 V HA -0.143 3.976 4.120 -0.001 0.000 0.245 204 V C 1.877 178.012 176.094 0.068 0.000 1.041 204 V CA 2.239 64.574 62.300 0.058 0.000 1.040 204 V CB -0.857 30.979 31.823 0.023 0.000 0.671 204 V HN 0.575 nan 8.190 nan 0.000 0.455 205 E N 1.211 121.463 120.200 0.087 0.000 2.085 205 E HA -0.183 4.167 4.350 -0.001 0.000 0.194 205 E C 2.389 179.037 176.600 0.080 0.000 0.994 205 E CA 1.587 58.037 56.400 0.082 0.000 0.801 205 E CB -0.412 29.346 29.700 0.098 0.000 0.743 205 E HN 0.752 nan 8.360 nan 0.000 0.453 206 A N 0.686 123.580 122.820 0.123 0.000 1.969 206 A HA -0.195 4.125 4.320 -0.001 0.000 0.218 206 A C 1.986 179.644 177.584 0.123 0.000 1.169 206 A CA 1.141 53.262 52.037 0.141 0.000 0.635 206 A CB -0.597 18.523 19.000 0.200 0.000 0.810 206 A HN 0.342 nan 8.150 nan 0.000 0.445 207 Y N 1.031 121.313 120.300 -0.030 0.000 2.263 207 Y HA -0.058 4.492 4.550 -0.000 0.000 0.292 207 Y C 1.815 177.647 175.900 -0.113 0.000 1.130 207 Y CA 1.371 59.423 58.100 -0.079 0.000 1.179 207 Y CB -0.084 38.309 38.460 -0.111 0.000 0.998 207 Y HN 0.435 nan 8.280 nan 0.000 0.532 208 I N -2.454 118.011 120.570 -0.174 0.000 3.883 208 I HA 0.221 4.391 4.170 -0.001 0.000 0.326 208 I C 1.006 177.042 176.117 -0.136 0.000 1.283 208 I CA -0.027 61.122 61.300 -0.252 0.000 1.161 208 I CB -0.306 37.543 38.000 -0.252 0.000 1.012 208 I HN -0.007 nan 8.210 nan 0.000 0.421 209 S N 1.798 117.454 115.700 -0.073 0.000 2.568 209 S HA 0.070 4.539 4.470 -0.001 0.000 0.282 209 S C 1.252 175.827 174.600 -0.043 0.000 1.338 209 S CA -0.160 58.021 58.200 -0.031 0.000 1.045 209 S CB 0.691 63.909 63.200 0.031 0.000 0.873 209 S HN 0.393 nan 8.310 nan 0.000 0.516 210 K N 1.781 122.157 120.400 -0.041 0.000 2.360 210 K HA -0.106 4.213 4.320 -0.001 0.000 0.201 210 K C 0.273 176.912 176.600 0.066 0.000 1.046 210 K CA 1.302 57.572 56.287 -0.029 0.000 0.940 210 K CB -0.089 32.352 32.500 -0.098 0.000 0.748 210 K HN 0.595 nan 8.250 nan 0.000 0.465 211 D N -0.011 120.450 120.400 0.102 0.000 2.369 211 D HA 0.087 4.726 4.640 -0.001 0.000 0.211 211 D C 0.171 176.517 176.300 0.077 0.000 1.077 211 D CA 0.038 54.163 54.000 0.207 0.000 0.842 211 D CB 0.292 41.232 40.800 0.233 0.000 0.947 211 D HN 0.085 nan 8.370 nan 0.000 0.509 212 A N 1.815 124.619 122.820 -0.026 0.000 2.483 212 A HA 0.338 4.658 4.320 -0.001 0.000 0.238 212 A C 0.679 178.077 177.584 -0.311 0.000 1.070 212 A CA -0.041 51.915 52.037 -0.134 0.000 0.770 212 A CB 0.216 19.132 19.000 -0.139 0.000 1.008 212 A HN 0.342 nan 8.150 nan 0.000 0.497 213 N N 0.846 119.323 118.700 -0.373 0.000 2.708 213 N HA 0.319 5.059 4.740 -0.001 0.000 0.257 213 N C -2.939 172.430 175.510 -0.235 0.000 1.373 213 N CA -1.680 51.090 53.050 -0.466 0.000 0.843 213 N CB 1.276 39.138 38.487 -1.042 0.000 1.503 213 N HN 0.090 nan 8.380 nan 0.000 0.504 214 P HA -0.178 nan 4.420 nan 0.000 0.218 214 P C 1.574 178.816 177.300 -0.097 0.000 1.152 214 P CA 1.108 64.151 63.100 -0.094 0.000 0.857 214 P CB 0.278 31.931 31.700 -0.079 0.000 0.787 215 V N -1.274 118.549 119.914 -0.152 0.000 2.307 215 V HA -0.213 3.906 4.120 -0.001 0.000 0.245 215 V C 2.453 178.490 176.094 -0.094 0.000 1.045 215 V CA 2.452 64.638 62.300 -0.189 0.000 1.024 215 V CB -1.729 29.897 31.823 -0.328 0.000 0.651 215 V HN 0.170 nan 8.190 nan 0.000 0.449 216 T N -0.454 114.080 114.554 -0.034 0.000 2.821 216 T HA -0.171 4.179 4.350 -0.001 0.000 0.267 216 T C 1.618 176.365 174.700 0.079 0.000 1.046 216 T CA 1.595 63.745 62.100 0.084 0.000 1.139 216 T CB -0.356 68.534 68.868 0.036 0.000 0.871 216 T HN 0.492 nan 8.240 nan 0.000 0.454 217 D N 1.124 121.560 120.400 0.061 0.000 2.144 217 D HA 0.027 4.667 4.640 -0.001 0.000 0.200 217 D C 2.291 178.629 176.300 0.062 0.000 0.978 217 D CA 1.021 55.119 54.000 0.164 0.000 0.833 217 D CB -0.501 40.435 40.800 0.227 0.000 0.961 217 D HN 0.408 nan 8.370 nan 0.000 0.470 218 A N 1.339 124.168 122.820 0.014 0.000 1.884 218 A HA -0.199 4.120 4.320 -0.001 0.000 0.219 218 A C 2.346 179.918 177.584 -0.020 0.000 1.197 218 A CA 2.828 54.853 52.037 -0.020 0.000 0.637 218 A CB -0.949 18.027 19.000 -0.039 0.000 0.827 218 A HN 0.265 nan 8.150 nan 0.000 0.450 219 A N -0.483 122.346 122.820 0.016 0.000 1.858 219 A HA 0.170 4.489 4.320 -0.001 0.000 0.216 219 A C 2.578 180.166 177.584 0.007 0.000 1.190 219 A CA 2.389 54.441 52.037 0.024 0.000 0.617 219 A CB -1.224 17.820 19.000 0.073 0.000 0.827 219 A HN 1.209 nan 8.150 nan 0.000 0.443 220 A N -0.491 122.343 122.820 0.022 0.000 1.883 220 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 220 A C 2.296 179.793 177.584 -0.145 0.000 1.186 220 A CA 2.064 54.097 52.037 -0.008 0.000 0.624 220 A CB -0.624 18.420 19.000 0.074 0.000 0.822 220 A HN 0.548 nan 8.150 nan 0.000 0.444 221 M N -1.539 117.916 119.600 -0.240 0.000 2.108 221 M HA -0.226 4.253 4.480 -0.001 0.000 0.261 221 M C 2.485 178.673 176.300 -0.187 0.000 1.066 221 M CA 2.139 57.239 55.300 -0.333 0.000 1.107 221 M CB -0.313 32.099 32.600 -0.313 0.000 1.356 221 M HN 0.575 nan 8.290 nan 0.000 0.406 222 Q N 0.496 120.226 119.800 -0.118 0.000 2.079 222 Q HA -0.078 4.262 4.340 -0.001 0.000 0.200 222 Q C 1.945 177.908 176.000 -0.062 0.000 0.974 222 Q CA 2.106 57.858 55.803 -0.085 0.000 0.840 222 Q CB -0.266 28.432 28.738 -0.068 0.000 0.898 222 Q HN 0.468 nan 8.270 nan 0.000 0.430 223 A N 0.301 123.095 122.820 -0.042 0.000 1.902 223 A HA -0.163 4.157 4.320 -0.001 0.000 0.217 223 A C 2.115 179.686 177.584 -0.021 0.000 1.181 223 A CA 1.570 53.603 52.037 -0.006 0.000 0.623 223 A CB -0.768 18.250 19.000 0.030 0.000 0.818 223 A HN 0.495 nan 8.150 nan 0.000 0.443 224 I N -1.306 119.226 120.570 -0.062 0.000 2.179 224 I HA -0.258 3.911 4.170 -0.001 0.000 0.242 224 I C 2.699 178.778 176.117 -0.063 0.000 1.088 224 I CA 1.710 62.968 61.300 -0.071 0.000 1.357 224 I CB -0.306 37.617 38.000 -0.129 0.000 1.051 224 I HN 0.346 nan 8.210 nan 0.000 0.409 225 R N 1.151 121.602 120.500 -0.082 0.000 2.097 225 R HA -0.198 4.142 4.340 -0.001 0.000 0.236 225 R C 2.331 178.598 176.300 -0.055 0.000 1.135 225 R CA 1.798 57.855 56.100 -0.073 0.000 0.934 225 R CB -0.381 29.866 30.300 -0.088 0.000 0.846 225 R HN 0.253 nan 8.270 nan 0.000 0.431 226 L N 0.097 121.291 121.223 -0.048 0.000 2.012 226 L HA -0.220 4.120 4.340 -0.001 0.000 0.210 226 L C 2.495 179.374 176.870 0.016 0.000 1.073 226 L CA 1.484 56.308 54.840 -0.026 0.000 0.748 226 L CB -0.474 41.590 42.059 0.009 0.000 0.891 226 L HN 0.301 nan 8.230 nan 0.000 0.431 227 I N -0.040 120.539 120.570 0.015 0.000 2.208 227 I HA -0.303 3.866 4.170 -0.001 0.000 0.245 227 I C 2.764 178.887 176.117 0.010 0.000 1.097 227 I CA 1.213 62.524 61.300 0.020 0.000 1.363 227 I CB -0.462 37.546 38.000 0.013 0.000 1.051 227 I HN 0.226 nan 8.210 nan 0.000 0.413 228 A N 0.676 123.494 122.820 -0.004 0.000 1.972 228 A HA -0.146 4.174 4.320 -0.001 0.000 0.219 228 A C 2.265 179.850 177.584 0.001 0.000 1.169 228 A CA 1.362 53.395 52.037 -0.006 0.000 0.635 228 A CB -0.411 18.578 19.000 -0.018 0.000 0.810 228 A HN 0.388 nan 8.150 nan 0.000 0.446 229 R N -1.053 119.451 120.500 0.005 0.000 2.334 229 R HA 0.204 4.543 4.340 -0.001 0.000 0.216 229 R C 0.566 176.899 176.300 0.055 0.000 0.905 229 R CA 0.415 56.526 56.100 0.018 0.000 1.064 229 R CB 0.176 30.473 30.300 -0.005 0.000 1.046 229 R HN 0.499 nan 8.270 nan 0.000 0.508 230 N N -0.660 118.076 118.700 0.061 0.000 2.272 230 N HA -0.016 4.723 4.740 -0.001 0.000 0.228 230 N C 1.157 176.694 175.510 0.046 0.000 1.206 230 N CA 0.019 53.120 53.050 0.085 0.000 0.855 230 N CB 0.408 38.991 38.487 0.160 0.000 1.248 230 N HN -0.011 nan 8.380 nan 0.000 0.476 231 L N 2.762 124.003 121.223 0.030 0.000 1.994 231 L HA -0.008 4.331 4.340 -0.001 0.000 0.208 231 L C 2.356 179.231 176.870 0.009 0.000 1.071 231 L CA 1.740 56.590 54.840 0.016 0.000 0.745 231 L CB -0.506 41.558 42.059 0.009 0.000 0.892 231 L HN -0.015 nan 8.230 nan 0.000 0.431 232 R N -1.053 119.452 120.500 0.009 0.000 2.113 232 R HA -0.266 4.074 4.340 -0.001 0.000 0.244 232 R C 2.230 178.533 176.300 0.006 0.000 1.142 232 R CA 2.170 58.273 56.100 0.005 0.000 0.953 232 R CB -0.352 29.951 30.300 0.005 0.000 0.860 232 R HN 0.463 nan 8.270 nan 0.000 0.438 233 Q N -0.425 119.382 119.800 0.012 0.000 2.084 233 Q HA -0.092 4.248 4.340 -0.001 0.000 0.202 233 Q C 2.062 178.062 176.000 0.000 0.000 0.978 233 Q CA 1.864 57.673 55.803 0.009 0.000 0.844 233 Q CB -0.215 28.535 28.738 0.020 0.000 0.898 233 Q HN 0.397 nan 8.270 nan 0.000 0.426 234 A N 0.248 123.069 122.820 0.000 0.000 1.933 234 A HA -0.129 4.190 4.320 -0.001 0.000 0.218 234 A C 2.234 179.814 177.584 -0.007 0.000 1.175 234 A CA 1.627 53.659 52.037 -0.009 0.000 0.628 234 A CB -0.888 18.108 19.000 -0.007 0.000 0.814 234 A HN 0.348 nan 8.150 nan 0.000 0.444 235 V N -2.709 117.202 119.914 -0.004 0.000 2.719 235 V HA 0.154 4.274 4.120 -0.001 0.000 0.252 235 V C 2.330 178.422 176.094 -0.005 0.000 1.065 235 V CA 1.638 63.935 62.300 -0.004 0.000 1.086 235 V CB -0.797 31.024 31.823 -0.004 0.000 0.700 235 V HN 0.483 nan 8.190 nan 0.000 0.467 236 A N 0.491 123.308 122.820 -0.004 0.000 1.873 236 A HA 0.227 4.547 4.320 -0.001 0.000 0.215 236 A C 1.277 178.858 177.584 -0.005 0.000 1.186 236 A CA 1.835 53.870 52.037 -0.004 0.000 0.616 236 A CB -0.311 18.688 19.000 -0.002 0.000 0.823 236 A HN 0.724 nan 8.150 nan 0.000 0.442 237 L N -1.242 119.977 121.223 -0.007 0.000 2.471 237 L HA 0.619 4.959 4.340 -0.001 0.000 0.263 237 L C 0.970 177.832 176.870 -0.014 0.000 0.985 237 L CA 0.316 55.150 54.840 -0.010 0.000 0.868 237 L CB 1.146 43.199 42.059 -0.010 0.000 1.203 237 L HN 0.142 nan 8.230 nan 0.000 0.429 238 G N 1.306 110.099 108.800 -0.013 0.000 2.470 238 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.220 238 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.220 238 G C 1.158 176.045 174.900 -0.021 0.000 1.121 238 G CA 0.946 46.037 45.100 -0.015 0.000 0.766 238 G HN 0.724 nan 8.290 nan 0.000 0.553 239 S N 0.062 115.751 115.700 -0.019 0.000 2.603 239 S HA 0.051 4.520 4.470 -0.001 0.000 0.220 239 S C 1.048 175.630 174.600 -0.029 0.000 0.967 239 S CA -0.218 57.969 58.200 -0.021 0.000 0.920 239 S CB -0.197 62.994 63.200 -0.015 0.000 0.773 239 S HN 0.219 nan 8.310 nan 0.000 0.529 240 N N 2.309 120.988 118.700 -0.034 0.000 2.400 240 N HA 0.090 4.830 4.740 -0.001 0.000 0.267 240 N C 0.731 176.196 175.510 -0.075 0.000 1.208 240 N CA -0.062 52.961 53.050 -0.045 0.000 0.951 240 N CB 0.144 38.609 38.487 -0.038 0.000 1.227 240 N HN 0.428 nan 8.380 nan 0.000 0.488 241 L N 2.942 124.117 121.223 -0.081 0.000 2.083 241 L HA -0.187 4.153 4.340 -0.001 0.000 0.209 241 L C 2.205 178.954 176.870 -0.202 0.000 1.083 241 L CA 1.296 56.069 54.840 -0.111 0.000 0.752 241 L CB -0.043 41.968 42.059 -0.080 0.000 0.899 241 L HN 0.674 nan 8.230 nan 0.000 0.433 242 Q N -0.759 118.908 119.800 -0.222 0.000 2.084 242 Q HA -0.234 4.106 4.340 -0.001 0.000 0.202 242 Q C 2.142 177.810 176.000 -0.553 0.000 0.978 242 Q CA 1.800 57.350 55.803 -0.422 0.000 0.844 242 Q CB -0.029 28.556 28.738 -0.255 0.000 0.898 242 Q HN 0.648 nan 8.270 nan 0.000 0.426 243 A N 0.279 122.948 122.820 -0.252 0.000 1.929 243 A HA -0.137 4.183 4.320 -0.001 0.000 0.216 243 A C 1.990 179.483 177.584 -0.153 0.000 1.176 243 A CA 1.091 53.044 52.037 -0.140 0.000 0.628 243 A CB -0.296 18.677 19.000 -0.046 0.000 0.816 243 A HN 0.160 nan 8.150 nan 0.000 0.444 244 R N 0.273 120.675 120.500 -0.162 0.000 2.105 244 R HA -0.082 4.258 4.340 -0.001 0.000 0.239 244 R C 2.047 178.204 176.300 -0.238 0.000 1.135 244 R CA 1.696 57.708 56.100 -0.146 0.000 0.967 244 R CB -0.481 29.753 30.300 -0.109 0.000 0.861 244 R HN 0.729 nan 8.270 nan 0.000 0.442 245 E N -1.167 118.807 120.200 -0.376 0.000 2.031 245 E HA -0.206 4.144 4.350 -0.001 0.000 0.193 245 E C 1.696 177.852 176.600 -0.740 0.000 0.994 245 E CA 1.451 57.484 56.400 -0.613 0.000 0.800 245 E CB -0.172 29.154 29.700 -0.623 0.000 0.752 245 E HN 0.343 nan 8.360 nan 0.000 0.447 246 Y N -0.340 119.764 120.300 -0.327 0.000 2.314 246 Y HA -0.106 4.444 4.550 -0.001 0.000 0.293 246 Y C 2.220 178.047 175.900 -0.123 0.000 1.129 246 Y CA 0.551 58.547 58.100 -0.173 0.000 1.201 246 Y CB -0.396 38.050 38.460 -0.024 0.000 0.999 246 Y HN 0.079 nan 8.280 nan 0.000 0.541 247 M N -0.207 119.398 119.600 0.008 0.000 2.117 247 M HA -0.131 4.349 4.480 -0.001 0.000 0.262 247 M C 2.424 178.717 176.300 -0.011 0.000 1.065 247 M CA 1.521 56.825 55.300 0.008 0.000 1.114 247 M CB -1.531 31.064 32.600 -0.007 0.000 1.361 247 M HN 0.280 nan 8.290 nan 0.000 0.408 248 A N -0.719 122.037 122.820 -0.107 0.000 1.902 248 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 248 A C 1.892 179.494 177.584 0.030 0.000 1.181 248 A CA 1.382 53.377 52.037 -0.070 0.000 0.623 248 A CB -0.895 18.018 19.000 -0.145 0.000 0.818 248 A HN 0.439 nan 8.150 nan 0.000 0.443 249 Y N -0.247 120.058 120.300 0.009 0.000 2.263 249 Y HA 0.086 4.636 4.550 -0.000 0.000 0.292 249 Y C 2.880 178.748 175.900 -0.055 0.000 1.130 249 Y CA -0.019 58.027 58.100 -0.090 0.000 1.179 249 Y CB -1.239 37.177 38.460 -0.072 0.000 0.998 249 Y HN 0.319 nan 8.280 nan 0.000 0.532 250 A N -0.644 122.264 122.820 0.147 0.000 1.858 250 A HA -0.208 4.111 4.320 -0.001 0.000 0.216 250 A C 2.597 180.242 177.584 0.103 0.000 1.190 250 A CA 2.095 54.190 52.037 0.097 0.000 0.617 250 A CB -1.206 17.842 19.000 0.081 0.000 0.827 250 A HN 0.368 nan 8.150 nan 0.000 0.443 251 S N -0.795 114.972 115.700 0.112 0.000 2.382 251 S HA -0.142 4.328 4.470 -0.001 0.000 0.228 251 S C 1.940 176.631 174.600 0.151 0.000 1.027 251 S CA 1.528 59.819 58.200 0.152 0.000 0.991 251 S CB -0.493 62.792 63.200 0.142 0.000 0.823 251 S HN 0.548 nan 8.310 nan 0.000 0.469 252 L N 1.307 122.591 121.223 0.103 0.000 2.027 252 L HA 0.144 4.484 4.340 -0.001 0.000 0.206 252 L C 2.078 178.969 176.870 0.034 0.000 1.074 252 L CA 1.710 56.586 54.840 0.059 0.000 0.745 252 L CB -0.722 41.345 42.059 0.013 0.000 0.898 252 L HN 0.374 nan 8.230 nan 0.000 0.433 253 L N -0.364 120.877 121.223 0.031 0.000 2.056 253 L HA -0.109 4.230 4.340 -0.001 0.000 0.207 253 L C 2.705 179.617 176.870 0.070 0.000 1.078 253 L CA 1.125 55.979 54.840 0.024 0.000 0.749 253 L CB -0.861 41.201 42.059 0.005 0.000 0.901 253 L HN 0.384 nan 8.230 nan 0.000 0.433 254 A N 0.194 123.088 122.820 0.124 0.000 1.978 254 A HA -0.162 4.158 4.320 -0.001 0.000 0.220 254 A C 2.365 180.121 177.584 0.287 0.000 1.170 254 A CA 1.805 53.970 52.037 0.214 0.000 0.636 254 A CB -1.213 17.949 19.000 0.271 0.000 0.810 254 A HN 0.466 nan 8.150 nan 0.000 0.448 255 G N -0.697 108.220 108.800 0.196 0.000 2.404 255 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.215 255 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.215 255 G C 1.610 176.365 174.900 -0.240 0.000 1.174 255 G CA 1.118 46.220 45.100 0.004 0.000 0.780 255 G HN 0.469 nan 8.290 nan 0.000 0.537 256 M N 0.845 120.371 119.600 -0.123 0.000 2.279 256 M HA 0.029 4.508 4.480 -0.001 0.000 0.264 256 M C 2.894 179.107 176.300 -0.145 0.000 1.062 256 M CA 1.190 56.387 55.300 -0.172 0.000 1.099 256 M CB -0.116 32.464 32.600 -0.033 0.000 1.394 256 M HN 0.339 nan 8.290 nan 0.000 0.426 257 A N 0.649 123.460 122.820 -0.015 0.000 1.832 257 A HA -0.146 4.174 4.320 -0.001 0.000 0.214 257 A C 1.911 179.518 177.584 0.038 0.000 1.204 257 A CA 1.526 53.601 52.037 0.062 0.000 0.606 257 A CB -1.012 18.065 19.000 0.129 0.000 0.849 257 A HN 0.622 nan 8.150 nan 0.000 0.445 258 F N 0.511 120.447 119.950 -0.024 0.000 2.367 258 F HA 0.018 4.544 4.527 -0.000 0.000 0.298 258 F C 1.623 177.408 175.800 -0.025 0.000 1.094 258 F CA 1.154 59.133 58.000 -0.034 0.000 1.409 258 F CB -0.597 38.351 39.000 -0.087 0.000 1.064 258 F HN 0.279 nan 8.300 nan 0.000 0.528 259 N N 0.872 119.037 118.700 -0.891 0.000 2.348 259 N HA -0.213 4.527 4.740 -0.001 0.000 0.185 259 N C 0.522 175.867 175.510 -0.276 0.000 1.019 259 N CA 1.599 54.265 53.050 -0.640 0.000 0.880 259 N CB -0.217 37.897 38.487 -0.622 0.000 0.965 259 N HN 0.578 nan 8.380 nan 0.000 0.437 260 N N -1.137 117.442 118.700 -0.201 0.000 2.297 260 N HA 0.180 4.919 4.740 -0.001 0.000 0.208 260 N C 1.023 176.562 175.510 0.049 0.000 1.176 260 N CA 0.138 53.136 53.050 -0.087 0.000 0.882 260 N CB 0.452 38.832 38.487 -0.178 0.000 1.134 260 N HN 0.078 nan 8.380 nan 0.000 0.489 261 A N 0.268 123.128 122.820 0.066 0.000 2.197 261 A HA 0.248 4.568 4.320 -0.001 0.000 0.210 261 A C 0.201 177.873 177.584 0.148 0.000 1.180 261 A CA 0.084 52.182 52.037 0.103 0.000 0.846 261 A CB 0.084 19.134 19.000 0.083 0.000 0.884 261 A HN 0.182 nan 8.150 nan 0.000 0.487 262 N N -2.060 116.753 118.700 0.189 0.000 6.874 262 N HA -0.144 4.596 4.740 -0.001 0.000 0.421 262 N C -0.395 175.233 175.510 0.198 0.000 0.945 262 N CA 1.256 54.448 53.050 0.236 0.000 1.414 262 N CB -0.847 37.772 38.487 0.220 0.000 0.811 262 N HN 0.249 nan 8.380 nan 0.000 0.316 263 L N -0.792 120.515 121.223 0.140 0.000 2.790 263 L HA 0.864 5.204 4.340 -0.001 0.000 0.219 263 L C 1.546 178.474 176.870 0.096 0.000 2.006 263 L CA 0.128 55.003 54.840 0.058 0.000 2.500 263 L CB 0.423 42.404 42.059 -0.131 0.000 2.732 263 L HN 0.872 nan 8.230 nan 0.000 0.605 264 G N -2.569 106.304 108.800 0.122 0.000 2.604 264 G HA2 0.158 4.118 3.960 -0.001 0.000 0.242 264 G HA3 0.158 4.118 3.960 -0.001 0.000 0.242 264 G C -0.644 174.415 174.900 0.265 0.000 1.208 264 G CA -0.302 44.891 45.100 0.155 0.000 0.912 264 G HN 0.161 nan 8.290 nan 0.000 0.502 265 Y N 0.466 120.794 120.300 0.047 0.000 2.352 265 Y HA -0.012 4.538 4.550 -0.001 0.000 0.292 265 Y C 3.107 178.966 175.900 -0.068 0.000 1.136 265 Y CA 1.090 59.182 58.100 -0.013 0.000 1.227 265 Y CB -0.771 37.671 38.460 -0.031 0.000 0.991 265 Y HN 0.104 nan 8.280 nan 0.000 0.545 266 V N -0.697 119.289 119.914 0.121 0.000 2.237 266 V HA -0.324 3.795 4.120 -0.001 0.000 0.245 266 V C 2.075 178.101 176.094 -0.113 0.000 1.046 266 V CA 2.362 64.653 62.300 -0.014 0.000 1.007 266 V CB -0.896 30.929 31.823 0.002 0.000 0.638 266 V HN 0.282 nan 8.190 nan 0.000 0.445 267 H N 0.233 119.221 119.070 -0.137 0.000 2.387 267 H HA -0.022 4.534 4.556 -0.000 0.000 0.299 267 H C 2.274 177.355 175.328 -0.412 0.000 1.090 267 H CA 1.701 57.561 56.048 -0.313 0.000 1.332 267 H CB -0.493 29.139 29.762 -0.217 0.000 1.386 267 H HN 0.429 nan 8.280 nan 0.000 0.516 268 A N 0.446 123.251 122.820 -0.025 0.000 1.883 268 A HA -0.247 4.073 4.320 -0.001 0.000 0.217 268 A C 2.300 179.859 177.584 -0.043 0.000 1.186 268 A CA 2.101 54.142 52.037 0.006 0.000 0.624 268 A CB -0.593 18.429 19.000 0.036 0.000 0.822 268 A HN 0.366 nan 8.150 nan 0.000 0.444 269 M N -0.925 118.609 119.600 -0.110 0.000 2.236 269 M HA -0.014 4.466 4.480 -0.001 0.000 0.266 269 M C 2.485 178.825 176.300 0.066 0.000 1.070 269 M CA 1.109 56.366 55.300 -0.072 0.000 1.137 269 M CB -0.279 32.092 32.600 -0.382 0.000 1.378 269 M HN 0.459 nan 8.290 nan 0.000 0.426 270 A N -0.271 122.501 122.820 -0.081 0.000 1.930 270 A HA -0.182 4.138 4.320 -0.001 0.000 0.217 270 A C 1.656 179.284 177.584 0.073 0.000 1.175 270 A CA 1.541 53.532 52.037 -0.076 0.000 0.627 270 A CB -1.269 17.528 19.000 -0.339 0.000 0.815 270 A HN 0.562 nan 8.150 nan 0.000 0.443 271 H N -0.693 118.434 119.070 0.095 0.000 2.456 271 H HA -0.119 4.436 4.556 -0.001 0.000 0.296 271 H C 2.150 177.531 175.328 0.089 0.000 1.079 271 H CA 1.041 57.160 56.048 0.119 0.000 1.322 271 H CB 0.209 30.044 29.762 0.120 0.000 1.388 271 H HN 0.469 nan 8.280 nan 0.000 0.538 272 Q N 0.581 120.501 119.800 0.200 0.000 2.137 272 Q HA -0.052 4.288 4.340 -0.001 0.000 0.198 272 Q C 2.498 178.558 176.000 0.101 0.000 0.960 272 Q CA 0.645 56.517 55.803 0.116 0.000 0.847 272 Q CB -0.289 28.511 28.738 0.103 0.000 0.915 272 Q HN 0.513 nan 8.270 nan 0.000 0.448 273 L N 0.139 121.471 121.223 0.181 0.000 2.046 273 L HA -0.105 4.235 4.340 -0.001 0.000 0.208 273 L C 2.342 179.330 176.870 0.197 0.000 1.077 273 L CA 1.352 56.334 54.840 0.236 0.000 0.747 273 L CB -0.878 41.342 42.059 0.268 0.000 0.896 273 L HN 0.291 nan 8.230 nan 0.000 0.432 274 G N -0.568 108.337 108.800 0.175 0.000 2.422 274 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.218 274 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.218 274 G C 1.560 176.519 174.900 0.100 0.000 1.140 274 G CA 0.705 45.901 45.100 0.159 0.000 0.775 274 G HN 0.488 nan 8.290 nan 0.000 0.545 275 G N 0.684 109.530 108.800 0.077 0.000 2.414 275 G HA2 -0.099 3.861 3.960 -0.001 0.000 0.215 275 G HA3 -0.099 3.861 3.960 -0.001 0.000 0.215 275 G C 1.732 176.608 174.900 -0.041 0.000 1.188 275 G CA 0.540 45.660 45.100 0.032 0.000 0.783 275 G HN 0.392 nan 8.290 nan 0.000 0.537 276 L N -1.310 119.811 121.223 -0.170 0.000 2.209 276 L HA 0.141 4.481 4.340 -0.001 0.000 0.207 276 L C 1.553 178.103 176.870 -0.535 0.000 1.094 276 L CA 0.753 55.320 54.840 -0.455 0.000 0.790 276 L CB 0.119 41.689 42.059 -0.816 0.000 0.932 276 L HN 0.328 nan 8.230 nan 0.000 0.447 277 Y N -1.708 118.627 120.300 0.058 0.000 2.626 277 Y HA 0.108 4.658 4.550 -0.000 0.000 0.248 277 Y C 0.228 176.155 175.900 0.044 0.000 1.147 277 Y CA -1.445 56.681 58.100 0.044 0.000 1.219 277 Y CB -0.581 37.904 38.460 0.041 0.000 1.279 277 Y HN 0.249 nan 8.280 nan 0.000 0.541 278 D N -0.287 120.197 120.400 0.141 0.000 2.781 278 D HA -0.318 4.322 4.640 -0.001 0.000 0.221 278 D C 0.127 176.507 176.300 0.133 0.000 1.224 278 D CA 0.568 54.639 54.000 0.120 0.000 0.625 278 D CB -1.010 39.838 40.800 0.080 0.000 0.987 278 D HN 0.422 nan 8.370 nan 0.000 0.402 279 M N -0.044 119.658 119.600 0.170 0.000 2.252 279 M HA 0.174 4.654 4.480 -0.001 0.000 0.348 279 M C -1.886 174.479 176.300 0.109 0.000 1.334 279 M CA -1.354 54.025 55.300 0.131 0.000 1.071 279 M CB 0.594 33.284 32.600 0.149 0.000 1.763 279 M HN -0.060 nan 8.290 nan 0.000 0.452 280 P HA -0.074 nan 4.420 nan 0.000 0.260 280 P C -0.167 177.188 177.300 0.092 0.000 1.172 280 P CA 0.499 63.650 63.100 0.085 0.000 0.760 280 P CB 0.306 32.039 31.700 0.054 0.000 0.773 281 H N 3.743 122.835 119.070 0.037 0.000 2.357 281 H HA -0.209 4.347 4.556 -0.001 0.000 0.296 281 H C 2.067 177.373 175.328 -0.037 0.000 1.108 281 H CA 2.687 58.748 56.048 0.021 0.000 1.273 281 H CB -0.544 29.253 29.762 0.057 0.000 1.367 281 H HN 0.547 nan 8.280 nan 0.000 0.498 282 G N -0.297 108.490 108.800 -0.022 0.000 2.418 282 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.217 282 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.217 282 G C 1.866 176.692 174.900 -0.124 0.000 1.158 282 G CA 1.586 46.627 45.100 -0.098 0.000 0.771 282 G HN 0.536 nan 8.290 nan 0.000 0.545 283 V N -1.050 118.823 119.914 -0.068 0.000 2.453 283 V HA 0.214 4.333 4.120 -0.001 0.000 0.247 283 V C 2.913 178.965 176.094 -0.069 0.000 1.048 283 V CA 1.668 63.935 62.300 -0.055 0.000 1.049 283 V CB -0.878 30.933 31.823 -0.021 0.000 0.672 283 V HN 0.377 nan 8.190 nan 0.000 0.457 284 A N 1.263 124.035 122.820 -0.080 0.000 1.883 284 A HA -0.277 4.043 4.320 -0.001 0.000 0.217 284 A C 2.078 179.567 177.584 -0.158 0.000 1.186 284 A CA 2.509 54.502 52.037 -0.074 0.000 0.624 284 A CB -1.270 17.700 19.000 -0.050 0.000 0.822 284 A HN 0.721 nan 8.150 nan 0.000 0.444 285 N N -0.148 118.364 118.700 -0.314 0.000 2.043 285 N HA -0.138 4.602 4.740 -0.001 0.000 0.193 285 N C 2.014 177.414 175.510 -0.184 0.000 1.037 285 N CA 1.224 54.065 53.050 -0.349 0.000 0.851 285 N CB -0.266 37.910 38.487 -0.518 0.000 1.027 285 N HN 0.509 nan 8.380 nan 0.000 0.422 286 A N 0.615 123.349 122.820 -0.144 0.000 1.902 286 A HA -0.105 4.214 4.320 -0.001 0.000 0.217 286 A C 2.332 179.889 177.584 -0.046 0.000 1.181 286 A CA 1.183 53.169 52.037 -0.085 0.000 0.623 286 A CB -0.912 18.045 19.000 -0.071 0.000 0.818 286 A HN 0.225 nan 8.150 nan 0.000 0.443 287 V N -0.762 119.134 119.914 -0.030 0.000 2.515 287 V HA -0.126 3.993 4.120 -0.001 0.000 0.250 287 V C 2.178 178.321 176.094 0.081 0.000 1.058 287 V CA 1.816 64.127 62.300 0.018 0.000 1.064 287 V CB -0.313 31.520 31.823 0.017 0.000 0.675 287 V HN 0.436 nan 8.190 nan 0.000 0.461 288 L N -0.947 120.295 121.223 0.031 0.000 2.307 288 L HA 0.106 4.445 4.340 -0.001 0.000 0.211 288 L C 2.094 178.990 176.870 0.044 0.000 1.099 288 L CA 1.332 56.192 54.840 0.035 0.000 0.816 288 L CB -0.865 41.159 42.059 -0.059 0.000 0.952 288 L HN 0.262 nan 8.230 nan 0.000 0.455 289 L N 0.413 121.637 121.223 0.001 0.000 1.978 289 L HA -0.247 4.093 4.340 -0.001 0.000 0.218 289 L C -0.277 176.597 176.870 0.008 0.000 1.075 289 L CA 2.117 56.959 54.840 0.003 0.000 0.767 289 L CB -1.263 40.786 42.059 -0.017 0.000 0.890 289 L HN 0.228 nan 8.230 nan 0.000 0.434 290 P HA -0.127 nan 4.420 nan 0.000 0.216 290 P C 0.983 178.172 177.300 -0.184 0.000 1.153 290 P CA 1.579 64.585 63.100 -0.157 0.000 0.848 290 P CB -0.103 31.410 31.700 -0.311 0.000 0.787 291 H N -1.506 117.555 119.070 -0.015 0.000 2.395 291 H HA -0.032 4.523 4.556 -0.001 0.000 0.299 291 H C 1.825 177.146 175.328 -0.011 0.000 1.070 291 H CA 0.841 56.876 56.048 -0.022 0.000 1.356 291 H CB -0.804 28.934 29.762 -0.042 0.000 1.401 291 H HN -0.120 nan 8.280 nan 0.000 0.524 292 V N 0.746 120.719 119.914 0.098 0.000 2.307 292 V HA -0.232 3.888 4.120 -0.001 0.000 0.245 292 V C 2.602 178.790 176.094 0.158 0.000 1.045 292 V CA 1.570 63.932 62.300 0.103 0.000 1.024 292 V CB -0.957 30.910 31.823 0.073 0.000 0.651 292 V HN 0.570 nan 8.190 nan 0.000 0.449 293 A N 0.605 123.494 122.820 0.116 0.000 1.908 293 A HA -0.306 4.014 4.320 -0.001 0.000 0.218 293 A C 2.393 179.868 177.584 -0.181 0.000 1.181 293 A CA 2.374 54.485 52.037 0.124 0.000 0.627 293 A CB -0.639 18.497 19.000 0.227 0.000 0.818 293 A HN 0.551 nan 8.150 nan 0.000 0.445 294 R N -1.913 118.505 120.500 -0.136 0.000 2.091 294 R HA -0.220 4.119 4.340 -0.001 0.000 0.238 294 R C 2.071 178.303 176.300 -0.114 0.000 1.136 294 R CA 2.102 58.092 56.100 -0.183 0.000 0.959 294 R CB -0.613 29.634 30.300 -0.090 0.000 0.856 294 R HN 0.612 nan 8.270 nan 0.000 0.437 295 Y N 1.239 121.471 120.300 -0.114 0.000 2.200 295 Y HA -0.118 4.432 4.550 -0.001 0.000 0.290 295 Y C 1.536 177.379 175.900 -0.095 0.000 1.137 295 Y CA 1.879 59.935 58.100 -0.073 0.000 1.163 295 Y CB -0.206 38.245 38.460 -0.015 0.000 0.988 295 Y HN 0.161 nan 8.280 nan 0.000 0.518 296 N N 0.725 119.394 118.700 -0.052 0.000 2.459 296 N HA -0.135 4.604 4.740 -0.001 0.000 0.181 296 N C 1.898 177.310 175.510 -0.163 0.000 1.046 296 N CA 0.896 53.892 53.050 -0.091 0.000 0.904 296 N CB -0.466 38.121 38.487 0.168 0.000 0.964 296 N HN 0.491 nan 8.380 nan 0.000 0.444 297 L N 1.275 122.218 121.223 -0.466 0.000 2.021 297 L HA -0.210 4.130 4.340 -0.001 0.000 0.215 297 L C 1.891 178.631 176.870 -0.217 0.000 1.074 297 L CA 1.441 55.907 54.840 -0.623 0.000 0.760 297 L CB -0.363 41.326 42.059 -0.617 0.000 0.889 297 L HN 0.199 nan 8.230 nan 0.000 0.433 298 I N -2.926 117.521 120.570 -0.205 0.000 2.850 298 I HA -0.135 4.035 4.170 -0.001 0.000 0.266 298 I C 2.232 178.290 176.117 -0.098 0.000 1.257 298 I CA 1.254 62.470 61.300 -0.139 0.000 1.465 298 I CB -0.684 37.223 38.000 -0.154 0.000 1.091 298 I HN 0.166 nan 8.210 nan 0.000 0.467 299 A N 0.933 123.702 122.820 -0.085 0.000 2.016 299 A HA 0.021 4.341 4.320 -0.001 0.000 0.217 299 A C 1.191 178.770 177.584 -0.007 0.000 1.162 299 A CA 0.960 52.962 52.037 -0.058 0.000 0.662 299 A CB -0.207 18.750 19.000 -0.072 0.000 0.812 299 A HN 0.545 nan 8.150 nan 0.000 0.450 300 N N -1.636 117.105 118.700 0.069 0.000 2.884 300 N HA 0.188 4.928 4.740 -0.001 0.000 0.211 300 N C -2.767 172.859 175.510 0.192 0.000 1.442 300 N CA -0.922 52.175 53.050 0.079 0.000 0.757 300 N CB 0.846 39.340 38.487 0.012 0.000 1.461 300 N HN -0.159 nan 8.380 nan 0.000 0.557 301 P HA -0.096 nan 4.420 nan 0.000 0.216 301 P C 0.782 178.164 177.300 0.137 0.000 1.150 301 P CA 1.325 64.501 63.100 0.126 0.000 0.843 301 P CB 0.619 32.343 31.700 0.040 0.000 0.787 302 E N -0.371 119.873 120.200 0.074 0.000 2.110 302 E HA -0.148 4.201 4.350 -0.001 0.000 0.193 302 E C 1.849 178.482 176.600 0.055 0.000 0.988 302 E CA 1.189 57.618 56.400 0.049 0.000 0.804 302 E CB -0.523 29.186 29.700 0.014 0.000 0.745 302 E HN 0.274 nan 8.360 nan 0.000 0.458 303 K N -0.701 119.708 120.400 0.015 0.000 2.228 303 K HA 0.009 4.329 4.320 -0.001 0.000 0.202 303 K C 1.641 178.240 176.600 -0.002 0.000 1.051 303 K CA 0.554 56.817 56.287 -0.041 0.000 0.960 303 K CB -0.042 32.251 32.500 -0.346 0.000 0.743 303 K HN 0.127 nan 8.250 nan 0.000 0.458 304 F N 0.996 120.979 119.950 0.054 0.000 2.259 304 F HA -0.097 4.430 4.527 -0.001 0.000 0.298 304 F C 2.394 178.221 175.800 0.045 0.000 1.088 304 F CA 0.831 58.863 58.000 0.054 0.000 1.358 304 F CB -0.240 38.770 39.000 0.017 0.000 1.040 304 F HN 0.011 nan 8.300 nan 0.000 0.505 305 A N 0.159 123.096 122.820 0.195 0.000 1.902 305 A HA -0.203 4.117 4.320 -0.001 0.000 0.217 305 A C 1.984 179.620 177.584 0.085 0.000 1.181 305 A CA 2.057 54.163 52.037 0.114 0.000 0.623 305 A CB -0.801 18.247 19.000 0.080 0.000 0.818 305 A HN 0.256 nan 8.150 nan 0.000 0.443 306 D N 0.155 120.611 120.400 0.094 0.000 2.133 306 D HA -0.162 4.477 4.640 -0.001 0.000 0.195 306 D C 1.852 178.165 176.300 0.020 0.000 0.997 306 D CA 1.377 55.422 54.000 0.075 0.000 0.840 306 D CB -0.418 40.484 40.800 0.171 0.000 0.947 306 D HN 0.545 nan 8.370 nan 0.000 0.452 307 I N 1.231 121.822 120.570 0.035 0.000 2.179 307 I HA -0.271 3.899 4.170 -0.001 0.000 0.242 307 I C 2.531 178.653 176.117 0.007 0.000 1.088 307 I CA 1.099 62.389 61.300 -0.017 0.000 1.357 307 I CB -0.232 37.766 38.000 -0.004 0.000 1.051 307 I HN -0.070 nan 8.210 nan 0.000 0.409 308 A N 0.159 123.009 122.820 0.049 0.000 1.940 308 A HA -0.284 4.036 4.320 -0.001 0.000 0.219 308 A C 2.261 179.852 177.584 0.011 0.000 1.176 308 A CA 2.081 54.141 52.037 0.037 0.000 0.631 308 A CB -0.634 18.397 19.000 0.051 0.000 0.814 308 A HN 0.493 nan 8.150 nan 0.000 0.446 309 E N -0.712 119.492 120.200 0.006 0.000 2.031 309 E HA -0.171 4.178 4.350 -0.001 0.000 0.193 309 E C 1.772 178.355 176.600 -0.028 0.000 0.994 309 E CA 1.043 57.438 56.400 -0.008 0.000 0.800 309 E CB -0.169 29.528 29.700 -0.006 0.000 0.752 309 E HN 0.339 nan 8.360 nan 0.000 0.447 310 L N 0.350 121.543 121.223 -0.049 0.000 2.129 310 L HA -0.180 4.160 4.340 -0.001 0.000 0.212 310 L C 2.086 178.923 176.870 -0.055 0.000 1.087 310 L CA 1.699 56.494 54.840 -0.075 0.000 0.757 310 L CB -0.532 41.449 42.059 -0.130 0.000 0.896 310 L HN 0.369 nan 8.230 nan 0.000 0.434 311 M N -1.952 117.626 119.600 -0.036 0.000 2.494 311 M HA 0.216 4.695 4.480 -0.001 0.000 0.232 311 M C 1.265 177.555 176.300 -0.016 0.000 1.137 311 M CA 0.663 55.948 55.300 -0.024 0.000 1.012 311 M CB 0.150 32.743 32.600 -0.013 0.000 1.567 311 M HN 0.385 nan 8.290 nan 0.000 0.486 312 G N 0.378 109.168 108.800 -0.017 0.000 2.157 312 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.239 312 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.239 312 G C -0.147 174.749 174.900 -0.007 0.000 0.982 312 G CA -0.358 44.734 45.100 -0.013 0.000 0.650 312 G HN 0.434 nan 8.290 nan 0.000 0.527 313 E N 0.474 120.672 120.200 -0.003 0.000 2.373 313 E HA 0.225 4.575 4.350 -0.001 0.000 0.263 313 E C 0.103 176.704 176.600 0.001 0.000 1.073 313 E CA -0.621 55.780 56.400 0.001 0.000 0.894 313 E CB 0.732 30.436 29.700 0.006 0.000 1.008 313 E HN 0.236 nan 8.360 nan 0.000 0.420 314 N N 2.378 121.079 118.700 0.001 0.000 2.458 314 N HA 0.057 4.797 4.740 -0.001 0.000 0.270 314 N C -0.136 175.376 175.510 0.004 0.000 1.102 314 N CA -0.095 52.956 53.050 0.002 0.000 0.967 314 N CB 0.424 38.912 38.487 0.001 0.000 1.078 314 N HN 0.307 nan 8.380 nan 0.000 0.471 315 I N 2.406 122.979 120.570 0.005 0.000 4.338 315 I HA 0.015 4.185 4.170 -0.001 0.000 0.329 315 I C 1.606 177.727 176.117 0.006 0.000 1.378 315 I CA 0.174 61.479 61.300 0.008 0.000 1.170 315 I CB -0.899 37.109 38.000 0.012 0.000 1.206 315 I HN 0.438 nan 8.210 nan 0.000 0.432 316 T N 1.485 116.041 114.554 0.004 0.000 2.570 316 T HA -0.195 4.155 4.350 -0.001 0.000 0.266 316 T C 1.848 176.550 174.700 0.003 0.000 1.071 316 T CA 2.278 64.380 62.100 0.003 0.000 1.172 316 T CB -0.479 68.389 68.868 0.001 0.000 0.864 316 T HN 0.486 nan 8.240 nan 0.000 0.421 317 G N 0.819 109.620 108.800 0.003 0.000 2.650 317 G HA2 0.212 4.172 3.960 -0.001 0.000 0.214 317 G HA3 0.212 4.172 3.960 -0.001 0.000 0.214 317 G C 0.469 175.371 174.900 0.003 0.000 1.136 317 G CA 0.028 45.130 45.100 0.002 0.000 0.789 317 G HN 0.393 nan 8.290 nan 0.000 0.536 318 L N 1.697 122.923 121.223 0.004 0.000 2.418 318 L HA 0.325 4.664 4.340 -0.001 0.000 0.265 318 L C 1.067 177.941 176.870 0.006 0.000 1.143 318 L CA -0.738 54.105 54.840 0.005 0.000 0.809 318 L CB 1.259 43.322 42.059 0.007 0.000 1.124 318 L HN 0.134 nan 8.230 nan 0.000 0.456 319 S N -0.006 115.697 115.700 0.004 0.000 2.584 319 S HA 0.045 4.515 4.470 -0.001 0.000 0.270 319 S C 1.111 175.717 174.600 0.009 0.000 1.346 319 S CA -0.340 57.862 58.200 0.004 0.000 1.018 319 S CB 1.090 64.290 63.200 0.001 0.000 0.899 319 S HN 0.674 nan 8.310 nan 0.000 0.542 320 T N 2.306 116.867 114.554 0.011 0.000 2.653 320 T HA -0.155 4.194 4.350 -0.001 0.000 0.268 320 T C 1.715 176.427 174.700 0.020 0.000 1.035 320 T CA 1.955 64.067 62.100 0.019 0.000 1.154 320 T CB -0.702 68.177 68.868 0.019 0.000 0.862 320 T HN 0.544 nan 8.240 nan 0.000 0.441 321 L N 0.770 121.997 121.223 0.006 0.000 2.012 321 L HA -0.169 4.171 4.340 -0.001 0.000 0.210 321 L C 2.588 179.455 176.870 -0.005 0.000 1.073 321 L CA 1.403 56.240 54.840 -0.005 0.000 0.748 321 L CB -0.600 41.451 42.059 -0.015 0.000 0.891 321 L HN 0.177 nan 8.230 nan 0.000 0.431 322 D N -0.159 120.241 120.400 -0.001 0.000 2.144 322 D HA -0.132 4.508 4.640 -0.001 0.000 0.200 322 D C 2.222 178.527 176.300 0.008 0.000 0.978 322 D CA 1.422 55.422 54.000 -0.001 0.000 0.833 322 D CB -0.049 40.751 40.800 -0.000 0.000 0.961 322 D HN 0.318 nan 8.370 nan 0.000 0.470 323 A N 1.024 123.855 122.820 0.018 0.000 1.902 323 A HA -0.070 4.250 4.320 -0.001 0.000 0.217 323 A C 2.311 179.925 177.584 0.051 0.000 1.181 323 A CA 2.208 54.264 52.037 0.032 0.000 0.623 323 A CB -0.694 18.328 19.000 0.036 0.000 0.818 323 A HN 0.234 nan 8.150 nan 0.000 0.443 324 A N -0.729 122.125 122.820 0.057 0.000 1.933 324 A HA -0.149 4.170 4.320 -0.001 0.000 0.218 324 A C 1.971 179.566 177.584 0.019 0.000 1.175 324 A CA 1.630 53.717 52.037 0.084 0.000 0.628 324 A CB -0.443 18.593 19.000 0.059 0.000 0.814 324 A HN 0.458 nan 8.150 nan 0.000 0.444 325 E N 0.216 120.407 120.200 -0.014 0.000 2.118 325 E HA -0.179 4.171 4.350 -0.001 0.000 0.195 325 E C 1.822 178.415 176.600 -0.011 0.000 0.992 325 E CA 1.140 57.521 56.400 -0.032 0.000 0.804 325 E CB -0.205 29.478 29.700 -0.028 0.000 0.741 325 E HN 0.611 nan 8.360 nan 0.000 0.458 326 K N -0.122 120.285 120.400 0.011 0.000 2.283 326 K HA -0.022 4.298 4.320 -0.001 0.000 0.202 326 K C 1.977 178.595 176.600 0.030 0.000 1.048 326 K CA 0.687 56.983 56.287 0.015 0.000 0.948 326 K CB 0.060 32.571 32.500 0.017 0.000 0.742 326 K HN 0.012 nan 8.250 nan 0.000 0.458 327 A N 1.506 124.365 122.820 0.064 0.000 1.897 327 A HA -0.112 4.208 4.320 -0.001 0.000 0.215 327 A C 1.964 179.592 177.584 0.072 0.000 1.181 327 A CA 0.939 53.037 52.037 0.102 0.000 0.620 327 A CB -0.241 18.898 19.000 0.233 0.000 0.821 327 A HN 0.060 nan 8.150 nan 0.000 0.443 328 I N 0.223 120.812 120.570 0.031 0.000 2.226 328 I HA -0.211 3.959 4.170 -0.001 0.000 0.245 328 I C 2.875 178.970 176.117 -0.037 0.000 1.100 328 I CA 1.483 62.770 61.300 -0.023 0.000 1.374 328 I CB -1.709 36.240 38.000 -0.084 0.000 1.057 328 I HN 0.343 nan 8.210 nan 0.000 0.413 329 A N 0.794 123.598 122.820 -0.027 0.000 1.969 329 A HA -0.020 4.300 4.320 -0.001 0.000 0.218 329 A C 2.552 180.125 177.584 -0.019 0.000 1.169 329 A CA 1.728 53.749 52.037 -0.027 0.000 0.635 329 A CB -0.593 18.396 19.000 -0.019 0.000 0.810 329 A HN 0.416 nan 8.150 nan 0.000 0.445 330 A N 0.073 122.890 122.820 -0.005 0.000 1.872 330 A HA 0.007 4.326 4.320 -0.001 0.000 0.214 330 A C 2.094 179.674 177.584 -0.007 0.000 1.187 330 A CA 1.296 53.331 52.037 -0.002 0.000 0.614 330 A CB -0.559 18.446 19.000 0.008 0.000 0.826 330 A HN 0.456 nan 8.150 nan 0.000 0.442 331 I N -0.449 120.119 120.570 -0.002 0.000 2.099 331 I HA -0.271 3.899 4.170 -0.001 0.000 0.239 331 I C 2.888 178.986 176.117 -0.033 0.000 1.066 331 I CA 2.032 63.326 61.300 -0.010 0.000 1.324 331 I CB -0.548 37.454 38.000 0.003 0.000 1.037 331 I HN 0.476 nan 8.210 nan 0.000 0.401 332 T N 0.357 114.879 114.554 -0.053 0.000 2.788 332 T HA -0.238 4.111 4.350 -0.001 0.000 0.268 332 T C 2.146 176.818 174.700 -0.047 0.000 1.044 332 T CA 1.363 63.422 62.100 -0.069 0.000 1.139 332 T CB -0.255 68.551 68.868 -0.104 0.000 0.867 332 T HN 0.225 nan 8.240 nan 0.000 0.454 333 R N -0.193 120.286 120.500 -0.034 0.000 2.081 333 R HA -0.051 4.288 4.340 -0.001 0.000 0.235 333 R C 2.475 178.762 176.300 -0.022 0.000 1.131 333 R CA 1.643 57.728 56.100 -0.025 0.000 0.960 333 R CB -0.668 29.622 30.300 -0.017 0.000 0.856 333 R HN 0.481 nan 8.270 nan 0.000 0.436 334 L N 0.583 121.794 121.223 -0.020 0.000 2.017 334 L HA -0.136 4.204 4.340 -0.001 0.000 0.208 334 L C 2.370 179.227 176.870 -0.022 0.000 1.073 334 L CA 2.211 57.040 54.840 -0.017 0.000 0.745 334 L CB -0.952 41.098 42.059 -0.014 0.000 0.894 334 L HN 0.079 nan 8.230 nan 0.000 0.432 335 S N -0.792 114.890 115.700 -0.030 0.000 2.359 335 S HA -0.281 4.189 4.470 -0.001 0.000 0.223 335 S C 2.065 176.643 174.600 -0.036 0.000 1.039 335 S CA 2.130 60.308 58.200 -0.036 0.000 1.042 335 S CB -0.305 62.868 63.200 -0.046 0.000 0.915 335 S HN 0.533 nan 8.310 nan 0.000 0.439 336 M N 0.718 120.295 119.600 -0.039 0.000 2.117 336 M HA -0.124 4.356 4.480 -0.001 0.000 0.262 336 M C 1.874 178.158 176.300 -0.026 0.000 1.065 336 M CA 1.689 56.967 55.300 -0.036 0.000 1.114 336 M CB -0.735 31.844 32.600 -0.035 0.000 1.361 336 M HN 0.272 nan 8.290 nan 0.000 0.408 337 D N 0.908 121.295 120.400 -0.021 0.000 2.123 337 D HA -0.139 4.500 4.640 -0.001 0.000 0.196 337 D C 1.656 177.948 176.300 -0.014 0.000 0.992 337 D CA 1.341 55.332 54.000 -0.015 0.000 0.833 337 D CB -0.311 40.482 40.800 -0.011 0.000 0.954 337 D HN 0.582 nan 8.370 nan 0.000 0.455 338 I N -4.069 116.491 120.570 -0.016 0.000 3.812 338 I HA 0.328 4.497 4.170 -0.001 0.000 0.320 338 I C 1.163 177.270 176.117 -0.016 0.000 1.276 338 I CA 0.474 61.765 61.300 -0.014 0.000 1.164 338 I CB 0.070 38.062 38.000 -0.013 0.000 1.009 338 I HN 0.019 nan 8.210 nan 0.000 0.431 339 G N 1.925 110.712 108.800 -0.020 0.000 2.141 339 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.242 339 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.242 339 G C 0.121 175.006 174.900 -0.026 0.000 0.982 339 G CA -0.152 44.935 45.100 -0.021 0.000 0.662 339 G HN 0.336 nan 8.290 nan 0.000 0.527 340 I N 2.386 122.937 120.570 -0.031 0.000 2.741 340 I HA 0.126 4.296 4.170 -0.001 0.000 0.288 340 I C -1.170 174.918 176.117 -0.047 0.000 1.192 340 I CA -1.880 59.399 61.300 -0.036 0.000 1.426 340 I CB -0.077 37.899 38.000 -0.040 0.000 1.367 340 I HN 0.035 nan 8.210 nan 0.000 0.563 341 P HA 0.059 nan 4.420 nan 0.000 0.268 341 P C -0.106 177.140 177.300 -0.090 0.000 1.204 341 P CA -0.229 62.836 63.100 -0.058 0.000 0.768 341 P CB 0.804 32.479 31.700 -0.042 0.000 0.842 342 Q N 0.952 120.650 119.800 -0.170 0.000 2.384 342 Q HA 0.037 4.377 4.340 -0.001 0.000 0.207 342 Q C -0.017 175.724 176.000 -0.432 0.000 0.904 342 Q CA 0.853 56.469 55.803 -0.312 0.000 0.933 342 Q CB 0.070 28.539 28.738 -0.450 0.000 1.077 342 Q HN 0.698 nan 8.270 nan 0.000 0.522 343 H N -0.289 118.758 119.070 -0.039 0.000 2.906 343 H HA 0.244 4.800 4.556 -0.001 0.000 0.324 343 H C 0.767 176.005 175.328 -0.148 0.000 0.973 343 H CA -0.379 55.611 56.048 -0.097 0.000 1.321 343 H CB 1.437 31.111 29.762 -0.146 0.000 1.535 343 H HN -0.123 nan 8.280 nan 0.000 0.518 344 L N 1.638 122.868 121.223 0.011 0.000 2.197 344 L HA -0.268 4.072 4.340 -0.001 0.000 0.215 344 L C 2.712 179.458 176.870 -0.207 0.000 1.095 344 L CA 1.349 56.184 54.840 -0.009 0.000 0.764 344 L CB -0.230 41.950 42.059 0.201 0.000 0.897 344 L HN 0.615 nan 8.230 nan 0.000 0.436 345 R N 0.313 120.456 120.500 -0.595 0.000 2.117 345 R HA -0.211 4.129 4.340 -0.001 0.000 0.243 345 R C 1.556 177.645 176.300 -0.353 0.000 1.143 345 R CA 2.051 57.641 56.100 -0.851 0.000 0.968 345 R CB -0.152 29.498 30.300 -1.083 0.000 0.863 345 R HN 0.419 nan 8.270 nan 0.000 0.444 346 D N -0.180 120.089 120.400 -0.218 0.000 2.323 346 D HA -0.053 4.587 4.640 -0.001 0.000 0.209 346 D C 0.905 177.139 176.300 -0.110 0.000 0.973 346 D CA 0.407 54.330 54.000 -0.128 0.000 0.874 346 D CB 0.290 41.048 40.800 -0.071 0.000 0.930 346 D HN 0.202 nan 8.370 nan 0.000 0.521 347 L N -0.079 121.070 121.223 -0.124 0.000 2.629 347 L HA 0.240 4.579 4.340 -0.001 0.000 0.230 347 L C 1.663 178.415 176.870 -0.196 0.000 1.151 347 L CA 0.398 55.167 54.840 -0.117 0.000 0.924 347 L CB -0.673 41.337 42.059 -0.081 0.000 1.137 347 L HN 0.104 nan 8.230 nan 0.000 0.457 348 G N -0.833 107.838 108.800 -0.216 0.000 2.175 348 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.244 348 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.244 348 G C 0.477 175.108 174.900 -0.448 0.000 0.982 348 G CA 0.238 45.178 45.100 -0.267 0.000 0.641 348 G HN 0.152 nan 8.290 nan 0.000 0.527 349 V N 0.401 120.029 119.914 -0.476 0.000 2.999 349 V HA 0.434 4.553 4.120 -0.001 0.000 0.307 349 V C 0.730 176.815 176.094 -0.014 0.000 1.084 349 V CA 0.589 62.632 62.300 -0.429 0.000 1.155 349 V CB 1.326 33.128 31.823 -0.035 0.000 0.975 349 V HN 0.392 nan 8.190 nan 0.000 0.490 350 K N 1.984 122.364 120.400 -0.034 0.000 2.427 350 K HA 0.384 4.703 4.320 -0.001 0.000 0.252 350 K C 0.635 176.844 176.600 -0.653 0.000 0.931 350 K CA -0.623 55.569 56.287 -0.158 0.000 0.793 350 K CB 2.221 34.677 32.500 -0.074 0.000 1.211 350 K HN 0.624 nan 8.250 nan 0.000 0.426 351 E N 0.144 119.798 120.200 -0.911 0.000 2.153 351 E HA -0.160 4.190 4.350 -0.001 0.000 0.194 351 E C 1.031 177.082 176.600 -0.915 0.000 0.988 351 E CA 1.749 57.295 56.400 -1.424 0.000 0.811 351 E CB 0.000 29.154 29.700 -0.910 0.000 0.746 351 E HN 0.672 nan 8.360 nan 0.000 0.466 352 T N -0.344 113.922 114.554 -0.479 0.000 3.072 352 T HA -0.058 4.292 4.350 -0.001 0.000 0.266 352 T C 1.012 175.605 174.700 -0.177 0.000 1.127 352 T CA 0.651 62.601 62.100 -0.250 0.000 1.107 352 T CB 0.009 68.783 68.868 -0.157 0.000 0.910 352 T HN -0.057 nan 8.240 nan 0.000 0.513 353 D N 0.264 120.518 120.400 -0.243 0.000 2.355 353 D HA 0.166 4.806 4.640 -0.001 0.000 0.218 353 D C 1.136 177.457 176.300 0.035 0.000 1.004 353 D CA -0.062 53.899 54.000 -0.065 0.000 0.880 353 D CB -0.218 40.576 40.800 -0.010 0.000 0.911 353 D HN 0.280 nan 8.370 nan 0.000 0.528 354 F N 0.936 120.810 119.950 -0.127 0.000 2.102 354 F HA -0.016 4.510 4.527 -0.001 0.000 0.298 354 F C -0.404 175.375 175.800 -0.035 0.000 1.105 354 F CA 0.272 58.170 58.000 -0.169 0.000 1.239 354 F CB -2.094 36.839 39.000 -0.112 0.000 0.991 354 F HN 0.074 nan 8.300 nan 0.000 0.474 355 P HA -0.233 nan 4.420 nan 0.000 0.215 355 P C 1.685 179.067 177.300 0.136 0.000 1.157 355 P CA 1.605 64.790 63.100 0.141 0.000 0.868 355 P CB -0.380 31.384 31.700 0.107 0.000 0.788 356 Y N -0.302 120.015 120.300 0.029 0.000 2.145 356 Y HA -0.173 4.377 4.550 -0.001 0.000 0.286 356 Y C 2.300 178.218 175.900 0.029 0.000 1.145 356 Y CA 1.643 59.751 58.100 0.014 0.000 1.148 356 Y CB -1.015 37.435 38.460 -0.017 0.000 0.981 356 Y HN -0.206 nan 8.280 nan 0.000 0.507 357 M N -0.093 119.416 119.600 -0.153 0.000 2.108 357 M HA -0.237 4.242 4.480 -0.001 0.000 0.261 357 M C 2.430 178.729 176.300 -0.003 0.000 1.066 357 M CA 1.865 57.056 55.300 -0.181 0.000 1.107 357 M CB -0.472 32.024 32.600 -0.174 0.000 1.356 357 M HN 0.487 nan 8.290 nan 0.000 0.406 358 A N -0.412 122.469 122.820 0.101 0.000 1.930 358 A HA -0.192 4.128 4.320 -0.001 0.000 0.217 358 A C 2.012 179.570 177.584 -0.043 0.000 1.175 358 A CA 1.689 53.768 52.037 0.070 0.000 0.627 358 A CB -0.729 18.319 19.000 0.080 0.000 0.815 358 A HN 0.551 nan 8.150 nan 0.000 0.443 359 E N -0.491 119.675 120.200 -0.057 0.000 2.058 359 E HA -0.204 4.146 4.350 -0.001 0.000 0.194 359 E C 1.983 178.527 176.600 -0.093 0.000 0.997 359 E CA 1.556 57.919 56.400 -0.060 0.000 0.801 359 E CB -0.198 29.481 29.700 -0.035 0.000 0.746 359 E HN 0.528 nan 8.360 nan 0.000 0.450 360 M N 0.112 119.599 119.600 -0.189 0.000 2.175 360 M HA -0.087 4.393 4.480 -0.001 0.000 0.264 360 M C 2.459 178.715 176.300 -0.072 0.000 1.063 360 M CA 1.210 56.413 55.300 -0.163 0.000 1.119 360 M CB -0.813 31.600 32.600 -0.312 0.000 1.377 360 M HN 0.155 nan 8.290 nan 0.000 0.415 361 A N 0.358 123.133 122.820 -0.075 0.000 1.933 361 A HA -0.118 4.201 4.320 -0.001 0.000 0.218 361 A C 2.247 179.770 177.584 -0.102 0.000 1.175 361 A CA 1.106 53.099 52.037 -0.073 0.000 0.628 361 A CB -0.847 18.081 19.000 -0.120 0.000 0.814 361 A HN 0.451 nan 8.150 nan 0.000 0.444 362 L N -0.991 120.166 121.223 -0.110 0.000 2.141 362 L HA -0.117 4.222 4.340 -0.001 0.000 0.209 362 L C 2.161 179.051 176.870 0.034 0.000 1.094 362 L CA 1.477 56.279 54.840 -0.062 0.000 0.763 362 L CB -0.257 41.775 42.059 -0.044 0.000 0.908 362 L HN 0.413 nan 8.230 nan 0.000 0.437 363 K N -0.798 119.619 120.400 0.028 0.000 2.365 363 K HA -0.059 4.261 4.320 -0.001 0.000 0.197 363 K C 0.567 177.218 176.600 0.085 0.000 1.042 363 K CA -0.123 56.199 56.287 0.058 0.000 0.987 363 K CB 0.013 32.537 32.500 0.040 0.000 0.779 363 K HN 0.252 nan 8.250 nan 0.000 0.484 364 D N 0.155 120.609 120.400 0.090 0.000 2.455 364 D HA -0.048 4.592 4.640 -0.001 0.000 0.241 364 D C 1.033 177.434 176.300 0.168 0.000 1.138 364 D CA 0.204 54.285 54.000 0.135 0.000 0.877 364 D CB 1.403 42.299 40.800 0.160 0.000 1.187 364 D HN 0.219 nan 8.370 nan 0.000 0.451 365 G N 3.870 112.771 108.800 0.167 0.000 2.450 365 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.220 365 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.220 365 G C 1.362 176.394 174.900 0.220 0.000 1.130 365 G CA 0.582 45.785 45.100 0.171 0.000 0.760 365 G HN 0.601 nan 8.290 nan 0.000 0.557 366 N N 0.578 119.413 118.700 0.226 0.000 2.409 366 N HA 0.160 4.899 4.740 -0.001 0.000 0.179 366 N C 2.311 177.980 175.510 0.264 0.000 1.032 366 N CA 0.669 53.856 53.050 0.228 0.000 0.898 366 N CB -0.066 38.543 38.487 0.204 0.000 0.971 366 N HN 0.328 nan 8.380 nan 0.000 0.441 367 A N 0.422 123.416 122.820 0.290 0.000 2.019 367 A HA -0.133 4.186 4.320 -0.001 0.000 0.219 367 A C 1.856 179.646 177.584 0.344 0.000 1.164 367 A CA 0.779 53.051 52.037 0.393 0.000 0.644 367 A CB -0.820 18.363 19.000 0.306 0.000 0.805 367 A HN 0.424 nan 8.150 nan 0.000 0.449 368 F N 2.042 122.095 119.950 0.171 0.000 2.171 368 F HA -0.175 4.352 4.527 -0.001 0.000 0.300 368 F C 2.313 178.169 175.800 0.094 0.000 1.090 368 F CA 1.948 60.023 58.000 0.125 0.000 1.293 368 F CB -0.086 38.976 39.000 0.104 0.000 1.013 368 F HN 0.271 nan 8.300 nan 0.000 0.486 369 S N -0.888 114.867 115.700 0.092 0.000 2.575 369 S HA 0.018 4.488 4.470 -0.001 0.000 0.215 369 S C 0.649 175.201 174.600 -0.080 0.000 0.966 369 S CA -0.525 57.662 58.200 -0.022 0.000 0.911 369 S CB -1.042 62.251 63.200 0.155 0.000 0.780 369 S HN 0.443 nan 8.310 nan 0.000 0.514 370 N N 3.253 121.886 118.700 -0.111 0.000 2.483 370 N HA 0.082 4.822 4.740 -0.001 0.000 0.264 370 N C -1.571 173.779 175.510 -0.267 0.000 1.197 370 N CA -1.092 51.816 53.050 -0.236 0.000 0.927 370 N CB 1.203 39.323 38.487 -0.611 0.000 1.065 370 N HN 0.119 nan 8.380 nan 0.000 0.461 371 P HA -0.103 nan 4.420 nan 0.000 0.222 371 P C 0.072 177.259 177.300 -0.188 0.000 1.147 371 P CA 1.080 64.084 63.100 -0.160 0.000 0.790 371 P CB 0.318 31.960 31.700 -0.096 0.000 0.780 372 R N 0.731 121.077 120.500 -0.257 0.000 2.343 372 R HA 0.306 4.646 4.340 -0.001 0.000 0.320 372 R C -0.267 175.903 176.300 -0.217 0.000 0.956 372 R CA -0.755 55.196 56.100 -0.249 0.000 0.836 372 R CB 0.838 30.924 30.300 -0.357 0.000 1.151 372 R HN -0.252 nan 8.270 nan 0.000 0.450 373 K N 3.073 123.411 120.400 -0.104 0.000 2.310 373 K HA 0.278 4.598 4.320 -0.001 0.000 0.290 373 K C -0.339 176.338 176.600 0.129 0.000 1.077 373 K CA -0.158 56.136 56.287 0.011 0.000 0.922 373 K CB 1.028 33.528 32.500 -0.001 0.000 1.057 373 K HN 0.749 nan 8.250 nan 0.000 0.479 374 G N 2.774 111.768 108.800 0.322 0.000 2.857 374 G HA2 0.352 4.312 3.960 -0.001 0.000 0.217 374 G HA3 0.352 4.312 3.960 -0.001 0.000 0.217 374 G C -0.966 174.073 174.900 0.231 0.000 1.357 374 G CA -0.795 44.529 45.100 0.372 0.000 1.033 374 G HN 0.844 nan 8.290 nan 0.000 0.571 375 N N -2.230 116.566 118.700 0.160 0.000 3.204 375 N HA 0.184 4.923 4.740 -0.001 0.000 0.285 375 N C 0.272 175.788 175.510 0.010 0.000 1.536 375 N CA -0.585 52.511 53.050 0.076 0.000 0.832 375 N CB 1.838 40.367 38.487 0.071 0.000 1.645 375 N HN 0.397 nan 8.380 nan 0.000 0.586 376 E N 0.339 120.541 120.200 0.003 0.000 2.058 376 E HA -0.236 4.114 4.350 -0.001 0.000 0.194 376 E C 1.425 178.021 176.600 -0.007 0.000 0.997 376 E CA 1.929 58.321 56.400 -0.013 0.000 0.801 376 E CB -0.141 29.566 29.700 0.011 0.000 0.746 376 E HN 0.483 nan 8.360 nan 0.000 0.450 377 Q N 0.887 120.695 119.800 0.013 0.000 2.152 377 Q HA -0.192 4.148 4.340 -0.001 0.000 0.206 377 Q C 1.860 177.857 176.000 -0.006 0.000 0.985 377 Q CA 1.517 57.331 55.803 0.017 0.000 0.863 377 Q CB -0.109 28.647 28.738 0.030 0.000 0.904 377 Q HN 0.341 nan 8.270 nan 0.000 0.422 378 E N -0.126 120.067 120.200 -0.010 0.000 2.107 378 E HA -0.074 4.276 4.350 -0.001 0.000 0.191 378 E C 1.942 178.412 176.600 -0.217 0.000 0.982 378 E CA 0.680 57.057 56.400 -0.039 0.000 0.809 378 E CB -0.037 29.719 29.700 0.093 0.000 0.756 378 E HN 0.374 nan 8.360 nan 0.000 0.459 379 I N 1.166 121.589 120.570 -0.245 0.000 2.315 379 I HA -0.218 3.952 4.170 -0.001 0.000 0.248 379 I C 2.515 178.451 176.117 -0.303 0.000 1.117 379 I CA 0.767 61.831 61.300 -0.395 0.000 1.404 379 I CB -0.215 37.540 38.000 -0.408 0.000 1.071 379 I HN 0.057 nan 8.210 nan 0.000 0.419 380 A N 0.737 123.500 122.820 -0.095 0.000 1.969 380 A HA -0.116 4.204 4.320 -0.001 0.000 0.218 380 A C 2.533 180.040 177.584 -0.127 0.000 1.169 380 A CA 1.658 53.693 52.037 -0.004 0.000 0.635 380 A CB -0.669 18.377 19.000 0.077 0.000 0.810 380 A HN 0.420 nan 8.150 nan 0.000 0.445 381 A N 0.058 122.807 122.820 -0.118 0.000 1.933 381 A HA -0.066 4.253 4.320 -0.001 0.000 0.218 381 A C 2.079 179.563 177.584 -0.167 0.000 1.175 381 A CA 1.479 53.455 52.037 -0.103 0.000 0.628 381 A CB -0.574 18.396 19.000 -0.051 0.000 0.814 381 A HN 0.504 nan 8.150 nan 0.000 0.444 382 I N -1.882 118.522 120.570 -0.276 0.000 2.252 382 I HA -0.221 3.949 4.170 -0.001 0.000 0.245 382 I C 2.202 178.101 176.117 -0.364 0.000 1.102 382 I CA 1.132 62.236 61.300 -0.326 0.000 1.385 382 I CB -0.409 37.307 38.000 -0.474 0.000 1.064 382 I HN 0.247 nan 8.210 nan 0.000 0.414 383 F N 1.060 120.727 119.950 -0.471 0.000 2.126 383 F HA -0.226 4.301 4.527 -0.001 0.000 0.299 383 F C 2.735 178.108 175.800 -0.712 0.000 1.096 383 F CA 1.592 59.151 58.000 -0.735 0.000 1.255 383 F CB -0.688 37.497 39.000 -1.359 0.000 0.997 383 F HN -0.046 nan 8.300 nan 0.000 0.479 384 R N 0.215 120.482 120.500 -0.388 0.000 2.092 384 R HA -0.163 4.176 4.340 -0.001 0.000 0.231 384 R C 2.083 178.390 176.300 0.011 0.000 1.119 384 R CA 1.449 57.498 56.100 -0.084 0.000 0.970 384 R CB -0.249 30.041 30.300 -0.016 0.000 0.864 384 R HN 0.342 nan 8.270 nan 0.000 0.440 385 Q N -0.912 118.834 119.800 -0.091 0.000 2.291 385 Q HA -0.039 4.300 4.340 -0.001 0.000 0.205 385 Q C 1.354 177.143 176.000 -0.353 0.000 0.970 385 Q CA 1.252 56.984 55.803 -0.119 0.000 0.876 385 Q CB 0.259 28.951 28.738 -0.076 0.000 0.935 385 Q HN 0.395 nan 8.270 nan 0.000 0.455 386 A N -0.332 122.253 122.820 -0.392 0.000 2.345 386 A HA 0.121 4.440 4.320 -0.001 0.000 0.225 386 A C 0.306 177.930 177.584 0.066 0.000 1.243 386 A CA -0.463 51.321 52.037 -0.421 0.000 0.875 386 A CB -0.034 18.752 19.000 -0.357 0.000 0.929 386 A HN 0.250 nan 8.150 nan 0.000 0.502 387 F N 0.000 119.971 119.950 0.035 0.000 2.286 387 F HA 0.000 4.527 4.527 0.000 0.000 0.279 387 F CA 0.000 58.092 58.000 0.153 0.000 1.383 387 F CB 0.000 39.129 39.000 0.214 0.000 1.145 387 F HN 0.000 nan 8.300 nan 0.000 0.574