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_A 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 0.000 176.006 176.300 -0.490 0.000 0.893 4 R CA 0.000 55.902 56.100 -0.331 0.000 0.921 4 R CB 0.000 30.200 30.300 -0.167 0.000 0.687 5 M N 1.555 120.765 119.600 -0.651 0.000 2.457 5 M HA 0.578 5.058 4.480 -0.000 0.000 0.300 5 M C -1.788 174.105 176.300 -0.679 0.000 1.141 5 M CA -0.771 54.220 55.300 -0.514 0.000 0.901 5 M CB 2.188 34.653 32.600 -0.225 0.000 1.687 5 M HN 0.052 nan 8.290 nan 0.000 0.449 6 F N 1.387 121.351 119.950 0.023 0.000 2.563 6 F HA 0.443 4.970 4.527 -0.000 0.000 0.316 6 F C -0.218 175.610 175.800 0.046 0.000 1.076 6 F CA -0.815 57.209 58.000 0.041 0.000 0.921 6 F CB 1.490 40.521 39.000 0.052 0.000 1.209 6 F HN 0.517 nan 8.300 nan 0.000 0.462 7 D N -0.008 120.537 120.400 0.241 0.000 2.217 7 D HA 0.361 5.001 4.640 -0.000 0.000 0.248 7 D C -1.591 174.844 176.300 0.226 0.000 1.008 7 D CA -0.520 53.581 54.000 0.168 0.000 0.914 7 D CB 1.562 42.409 40.800 0.079 0.000 1.182 7 D HN 0.515 nan 8.370 nan 0.000 0.451 8 Y N 1.004 121.323 120.300 0.031 0.000 2.344 8 Y HA 0.357 4.907 4.550 -0.000 0.000 0.328 8 Y C -1.680 174.214 175.900 -0.009 0.000 1.067 8 Y CA -0.841 57.263 58.100 0.007 0.000 1.247 8 Y CB 0.800 39.260 38.460 0.001 0.000 1.113 8 Y HN 0.416 nan 8.280 nan 0.000 0.465 9 L N 6.809 127.855 121.223 -0.295 0.000 2.334 9 L HA 0.922 5.262 4.340 -0.000 0.000 0.276 9 L C -0.951 175.724 176.870 -0.325 0.000 1.014 9 L CA -1.417 53.301 54.840 -0.203 0.000 0.815 9 L CB 1.817 43.816 42.059 -0.099 0.000 1.268 9 L HN 0.418 nan 8.230 nan 0.000 0.428 10 V N 2.750 122.559 119.914 -0.174 0.000 3.108 10 V HA 0.401 4.521 4.120 -0.000 0.000 0.287 10 V C -2.518 173.545 176.094 -0.052 0.000 1.436 10 V CA -1.213 60.996 62.300 -0.151 0.000 1.001 10 V CB 3.012 34.737 31.823 -0.162 0.000 1.141 10 V HN 0.580 nan 8.190 nan 0.000 0.443 11 P HA 0.204 nan 4.420 nan 0.000 0.266 11 P C 0.473 177.775 177.300 0.003 0.000 1.195 11 P CA 0.306 63.401 63.100 -0.008 0.000 0.768 11 P CB 0.473 32.167 31.700 -0.010 0.000 0.838 12 N N 1.537 120.248 118.700 0.019 0.000 2.060 12 N HA -0.110 4.630 4.740 -0.000 0.000 0.195 12 N C -0.102 175.398 175.510 -0.017 0.000 1.028 12 N CA 1.307 54.366 53.050 0.015 0.000 0.861 12 N CB -0.081 38.426 38.487 0.032 0.000 1.029 12 N HN 0.162 nan 8.380 nan 0.000 0.428 13 V N 0.799 120.700 119.914 -0.022 0.000 2.525 13 V HA 0.415 4.535 4.120 -0.000 0.000 0.299 13 V C -1.160 174.874 176.094 -0.100 0.000 1.034 13 V CA -0.925 61.322 62.300 -0.088 0.000 0.863 13 V CB 1.679 33.500 31.823 -0.004 0.000 0.999 13 V HN 0.136 nan 8.190 nan 0.000 0.423 14 N N 3.715 122.265 118.700 -0.251 0.000 2.258 14 N HA 0.781 5.521 4.740 -0.000 0.000 0.299 14 N C -1.459 173.786 175.510 -0.442 0.000 1.047 14 N CA -0.402 52.561 53.050 -0.145 0.000 0.814 14 N CB 2.146 40.647 38.487 0.024 0.000 1.413 14 N HN 0.496 nan 8.380 nan 0.000 0.478 15 F N 1.975 121.911 119.950 -0.023 0.000 2.529 15 F HA 0.628 5.154 4.527 -0.000 0.000 0.320 15 F C -0.675 175.128 175.800 0.005 0.000 1.118 15 F CA -0.856 57.058 58.000 -0.142 0.000 0.915 15 F CB 1.080 40.022 39.000 -0.096 0.000 1.161 15 F HN 0.397 nan 8.300 nan 0.000 0.445 16 F N 0.063 120.139 119.950 0.210 0.000 2.662 16 F HA 0.974 5.501 4.527 -0.000 0.000 0.312 16 F C -0.186 175.753 175.800 0.232 0.000 1.113 16 F CA -1.464 56.668 58.000 0.220 0.000 0.951 16 F CB 1.716 40.850 39.000 0.224 0.000 1.344 16 F HN 0.843 nan 8.300 nan 0.000 0.462 17 G N 0.580 109.741 108.800 0.603 0.000 2.459 17 G HA2 0.222 4.182 3.960 -0.000 0.000 0.685 17 G HA3 0.222 4.182 3.960 -0.000 0.000 0.685 17 G C -3.529 171.513 174.900 0.236 0.000 1.303 17 G CA -1.071 44.296 45.100 0.445 0.000 0.907 17 G HN 0.587 nan 8.290 nan 0.000 0.632 18 P HA 0.190 nan 4.420 nan 0.000 0.265 18 P C 0.551 177.893 177.300 0.070 0.000 1.193 18 P CA 0.629 63.784 63.100 0.092 0.000 0.765 18 P CB 0.553 32.292 31.700 0.065 0.000 0.823 19 N N 1.319 120.051 118.700 0.053 0.000 2.776 19 N HA -0.224 4.516 4.740 -0.000 0.000 0.250 19 N C 0.892 176.385 175.510 -0.029 0.000 1.112 19 N CA 1.022 54.085 53.050 0.023 0.000 0.733 19 N CB -1.548 36.954 38.487 0.025 0.000 1.097 19 N HN 0.485 nan 8.380 nan 0.000 0.558 20 A N -0.506 122.318 122.820 0.007 0.000 2.172 20 A HA 0.002 4.321 4.320 -0.000 0.000 0.216 20 A C 2.084 179.590 177.584 -0.129 0.000 1.154 20 A CA 1.135 53.157 52.037 -0.025 0.000 0.701 20 A CB -0.237 18.824 19.000 0.101 0.000 0.789 20 A HN 0.426 nan 8.150 nan 0.000 0.465 21 I N 0.728 121.233 120.570 -0.109 0.000 2.756 21 I HA -0.161 4.009 4.170 -0.000 0.000 0.262 21 I C 2.351 178.195 176.117 -0.454 0.000 1.225 21 I CA 1.654 62.868 61.300 -0.142 0.000 1.472 21 I CB -0.192 37.818 38.000 0.017 0.000 1.094 21 I HN 0.380 nan 8.210 nan 0.000 0.454 22 S N -0.583 114.717 115.700 -0.666 0.000 2.555 22 S HA -0.057 4.413 4.470 -0.000 0.000 0.230 22 S C 1.647 175.785 174.600 -0.771 0.000 0.978 22 S CA 0.755 58.206 58.200 -1.248 0.000 0.934 22 S CB -1.045 61.716 63.200 -0.731 0.000 0.766 22 S HN 0.393 nan 8.310 nan 0.000 0.533 23 V N -1.701 117.882 119.914 -0.551 0.000 3.660 23 V HA 0.238 4.358 4.120 -0.000 0.000 0.276 23 V C 1.923 177.817 176.094 -0.333 0.000 1.317 23 V CA 0.228 62.242 62.300 -0.477 0.000 1.097 23 V CB -0.752 30.607 31.823 -0.774 0.000 0.863 23 V HN 0.298 nan 8.190 nan 0.000 0.438 24 V N 2.543 122.308 119.914 -0.250 0.000 2.252 24 V HA -0.199 3.921 4.120 -0.000 0.000 0.249 24 V C 2.902 178.965 176.094 -0.053 0.000 1.056 24 V CA 2.774 65.012 62.300 -0.103 0.000 1.022 24 V CB -1.775 30.038 31.823 -0.016 0.000 0.641 24 V HN 0.591 nan 8.190 nan 0.000 0.445 25 G N -0.939 107.847 108.800 -0.024 0.000 2.480 25 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.216 25 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.216 25 G C 1.545 176.430 174.900 -0.026 0.000 1.200 25 G CA 0.942 46.041 45.100 -0.001 0.000 0.782 25 G HN 0.556 nan 8.290 nan 0.000 0.554 26 E N -0.045 120.121 120.200 -0.056 0.000 2.097 26 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 26 E C 2.642 179.215 176.600 -0.046 0.000 1.000 26 E CA 0.761 57.127 56.400 -0.057 0.000 0.804 26 E CB -0.022 29.624 29.700 -0.091 0.000 0.740 26 E HN 0.148 nan 8.360 nan 0.000 0.454 27 R N -0.163 120.297 120.500 -0.066 0.000 2.148 27 R HA -0.042 4.298 4.340 -0.000 0.000 0.223 27 R C 2.322 178.627 176.300 0.009 0.000 1.088 27 R CA 0.669 56.756 56.100 -0.022 0.000 0.985 27 R CB -0.806 29.475 30.300 -0.032 0.000 0.880 27 R HN 0.354 nan 8.270 nan 0.000 0.451 28 C N 0.410 119.712 119.300 0.004 0.000 2.457 28 C HA -0.015 4.445 4.460 -0.000 0.000 0.278 28 C C 2.621 177.619 174.990 0.014 0.000 1.309 28 C CA 0.306 59.334 59.018 0.018 0.000 1.735 28 C CB -0.563 27.190 27.740 0.020 0.000 1.992 28 C HN 0.505 nan 8.230 nan 0.000 0.493 29 Q N 0.510 120.313 119.800 0.005 0.000 2.030 29 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 29 Q C 2.139 178.145 176.000 0.010 0.000 0.986 29 Q CA 1.472 57.278 55.803 0.004 0.000 0.843 29 Q CB -0.278 28.459 28.738 -0.002 0.000 0.904 29 Q HN 0.660 nan 8.270 nan 0.000 0.420 30 L N 0.185 121.416 121.223 0.013 0.000 2.191 30 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 30 L C 1.853 178.739 176.870 0.027 0.000 1.103 30 L CA 0.695 55.548 54.840 0.022 0.000 0.769 30 L CB -0.199 41.879 42.059 0.030 0.000 0.908 30 L HN 0.247 nan 8.230 nan 0.000 0.438 31 L N -0.464 120.776 121.223 0.029 0.000 2.612 31 L HA 0.168 4.508 4.340 -0.000 0.000 0.230 31 L C 1.415 178.301 176.870 0.026 0.000 1.140 31 L CA 0.426 55.284 54.840 0.031 0.000 0.896 31 L CB -0.286 41.795 42.059 0.037 0.000 1.065 31 L HN 0.417 nan 8.230 nan 0.000 0.447 32 G N 0.005 108.817 108.800 0.020 0.000 2.143 32 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.248 32 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.248 32 G C 0.547 175.455 174.900 0.014 0.000 0.991 32 G CA -0.105 45.004 45.100 0.015 0.000 0.689 32 G HN 0.514 nan 8.290 nan 0.000 0.522 33 G N -0.394 108.416 108.800 0.017 0.000 2.364 33 G HA2 0.516 4.476 3.960 -0.000 0.000 0.267 33 G HA3 0.516 4.476 3.960 -0.000 0.000 0.267 33 G C 0.798 175.701 174.900 0.004 0.000 1.233 33 G CA 0.135 45.245 45.100 0.016 0.000 0.885 33 G HN 0.252 nan 8.290 nan 0.000 0.490 34 K N 1.190 121.587 120.400 -0.006 0.000 2.329 34 K HA 0.120 4.439 4.320 -0.000 0.000 0.198 34 K C 0.704 177.291 176.600 -0.022 0.000 1.085 34 K CA 0.419 56.698 56.287 -0.015 0.000 0.961 34 K CB 0.672 33.159 32.500 -0.021 0.000 0.971 34 K HN 0.502 nan 8.250 nan 0.000 0.502 35 K N 0.692 121.072 120.400 -0.033 0.000 2.482 35 K HA 0.477 4.797 4.320 -0.000 0.000 0.251 35 K C -1.810 174.768 176.600 -0.037 0.000 0.936 35 K CA -0.407 55.854 56.287 -0.044 0.000 0.791 35 K CB 2.154 34.608 32.500 -0.077 0.000 1.213 35 K HN 0.017 nan 8.250 nan 0.000 0.428 36 A N 3.723 126.539 122.820 -0.006 0.000 2.324 36 A HA 0.583 4.903 4.320 -0.000 0.000 0.330 36 A C -1.406 176.209 177.584 0.052 0.000 1.165 36 A CA -0.757 51.302 52.037 0.036 0.000 0.813 36 A CB 0.908 19.939 19.000 0.051 0.000 1.197 36 A HN 0.678 nan 8.150 nan 0.000 0.484 37 L N 3.413 124.707 121.223 0.118 0.000 2.264 37 L HA 0.375 4.715 4.340 -0.000 0.000 0.287 37 L C -0.649 176.320 176.870 0.165 0.000 1.039 37 L CA -0.453 54.486 54.840 0.166 0.000 0.829 37 L CB 0.977 43.218 42.059 0.303 0.000 1.211 37 L HN 0.637 nan 8.230 nan 0.000 0.427 38 L N 7.285 128.594 121.223 0.143 0.000 2.283 38 L HA 0.369 4.709 4.340 -0.000 0.000 0.287 38 L C -0.855 176.112 176.870 0.161 0.000 1.073 38 L CA -0.037 54.882 54.840 0.130 0.000 0.822 38 L CB 1.166 43.284 42.059 0.098 0.000 1.186 38 L HN 0.348 nan 8.230 nan 0.000 0.436 39 V N 5.724 125.735 119.914 0.162 0.000 2.347 39 V HA 0.581 4.701 4.120 -0.000 0.000 0.280 39 V C 0.374 176.528 176.094 0.099 0.000 1.021 39 V CA -0.194 62.222 62.300 0.193 0.000 0.847 39 V CB 1.404 33.351 31.823 0.207 0.000 0.990 39 V HN 0.948 nan 8.190 nan 0.000 0.444 40 T N 2.688 117.269 114.554 0.044 0.000 2.645 40 T HA 0.327 4.677 4.350 -0.000 0.000 0.300 40 T C -1.403 173.258 174.700 -0.066 0.000 1.210 40 T CA -0.556 61.535 62.100 -0.015 0.000 1.034 40 T CB 1.949 70.815 68.868 -0.004 0.000 1.537 40 T HN 0.635 nan 8.240 nan 0.000 0.492 41 D N 0.948 121.310 120.400 -0.062 0.000 2.340 41 D HA 0.322 4.962 4.640 -0.000 0.000 0.251 41 D C 0.780 177.035 176.300 -0.076 0.000 1.080 41 D CA -0.566 53.392 54.000 -0.070 0.000 0.971 41 D CB 1.388 42.159 40.800 -0.047 0.000 1.137 41 D HN 0.340 nan 8.370 nan 0.000 0.475 42 K N 0.818 121.171 120.400 -0.078 0.000 2.097 42 K HA -0.060 4.260 4.320 -0.000 0.000 0.205 42 K C 1.813 178.389 176.600 -0.040 0.000 1.050 42 K CA 0.574 56.822 56.287 -0.065 0.000 0.938 42 K CB -0.483 31.980 32.500 -0.061 0.000 0.718 42 K HN 0.538 nan 8.250 nan 0.000 0.442 43 G N 1.347 110.127 108.800 -0.033 0.000 2.408 43 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.217 43 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.217 43 G C 1.631 176.522 174.900 -0.015 0.000 1.150 43 G CA 0.365 45.453 45.100 -0.020 0.000 0.776 43 G HN 0.143 nan 8.290 nan 0.000 0.542 44 L N -0.220 120.992 121.223 -0.018 0.000 2.131 44 L HA 0.189 4.529 4.340 -0.000 0.000 0.206 44 L C 1.963 178.828 176.870 -0.008 0.000 1.087 44 L CA -0.045 54.789 54.840 -0.009 0.000 0.767 44 L CB -0.345 41.710 42.059 -0.007 0.000 0.917 44 L HN 0.126 nan 8.230 nan 0.000 0.441 49 D N -2.224 118.175 120.400 -0.002 0.000 2.278 49 D HA 0.114 4.754 4.640 -0.000 0.000 0.228 49 D C 0.629 176.926 176.300 -0.005 0.000 1.364 49 D CA 0.555 54.553 54.000 -0.004 0.000 1.345 49 D CB 0.798 41.597 40.800 -0.002 0.000 1.961 49 D HN 0.079 nan 8.370 nan 0.000 0.396 50 G N 0.433 109.235 108.800 0.003 0.000 3.870 50 G HA2 0.534 4.494 3.960 -0.000 0.000 0.239 50 G HA3 0.534 4.494 3.960 -0.000 0.000 0.239 50 G C -0.164 174.752 174.900 0.027 0.000 3.909 50 G CA 0.464 45.568 45.100 0.007 0.000 0.525 50 G HN 0.622 nan 8.290 nan 0.000 0.243 51 A N -0.487 122.355 122.820 0.036 0.000 1.570 51 A HA 0.445 4.765 4.320 -0.000 0.000 0.212 51 A C 2.019 179.641 177.584 0.063 0.000 1.855 51 A CA 1.481 53.550 52.037 0.053 0.000 1.415 51 A CB -0.409 18.617 19.000 0.043 0.000 1.376 51 A HN 1.445 nan 8.150 nan 0.000 0.370 52 V N -1.146 118.796 119.914 0.047 0.000 2.719 52 V HA -0.022 4.098 4.120 -0.000 0.000 0.252 52 V C 1.520 177.647 176.094 0.055 0.000 1.065 52 V CA 2.194 64.524 62.300 0.050 0.000 1.086 52 V CB -0.801 31.041 31.823 0.033 0.000 0.700 52 V HN 0.300 nan 8.190 nan 0.000 0.467 53 D N 0.926 121.351 120.400 0.042 0.000 2.144 53 D HA -0.094 4.546 4.640 -0.000 0.000 0.200 53 D C 2.203 178.536 176.300 0.055 0.000 0.978 53 D CA 1.281 55.301 54.000 0.033 0.000 0.833 53 D CB -0.200 40.603 40.800 0.005 0.000 0.961 53 D HN 0.414 nan 8.370 nan 0.000 0.470 54 K N 0.197 120.643 120.400 0.077 0.000 2.026 54 K HA -0.096 4.224 4.320 -0.000 0.000 0.208 54 K C 2.180 178.932 176.600 0.254 0.000 1.048 54 K CA 1.072 57.447 56.287 0.145 0.000 0.929 54 K CB -0.955 31.661 32.500 0.192 0.000 0.713 54 K HN 0.151 nan 8.250 nan 0.000 0.439 55 T N 1.231 115.907 114.554 0.203 0.000 2.904 55 T HA -0.065 4.285 4.350 -0.000 0.000 0.267 55 T C 1.866 176.649 174.700 0.138 0.000 1.059 55 T CA 0.434 62.650 62.100 0.194 0.000 1.137 55 T CB 0.004 68.954 68.868 0.136 0.000 0.879 55 T HN -0.083 nan 8.240 nan 0.000 0.467 56 L N 1.018 122.301 121.223 0.100 0.000 2.017 56 L HA 0.039 4.379 4.340 -0.000 0.000 0.208 56 L C 2.317 179.215 176.870 0.046 0.000 1.073 56 L CA 2.153 57.032 54.840 0.065 0.000 0.745 56 L CB -1.394 40.696 42.059 0.051 0.000 0.894 56 L HN 0.508 nan 8.230 nan 0.000 0.432 57 H N -1.672 117.354 119.070 -0.072 0.000 2.319 57 H HA -0.241 4.314 4.556 -0.000 0.000 0.299 57 H C 2.113 177.327 175.328 -0.191 0.000 1.092 57 H CA 2.246 58.181 56.048 -0.188 0.000 1.302 57 H CB -0.351 29.204 29.762 -0.345 0.000 1.373 57 H HN 0.405 nan 8.280 nan 0.000 0.497 58 Y N -1.129 119.105 120.300 -0.110 0.000 2.337 58 Y HA -0.080 4.470 4.550 -0.000 0.000 0.293 58 Y C 2.223 178.047 175.900 -0.127 0.000 1.123 58 Y CA 0.083 58.081 58.100 -0.170 0.000 1.201 58 Y CB 0.076 38.509 38.460 -0.046 0.000 1.011 58 Y HN 0.216 nan 8.280 nan 0.000 0.545 59 L N 0.253 121.515 121.223 0.065 0.000 2.017 59 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 59 L C 2.187 179.046 176.870 -0.019 0.000 1.073 59 L CA 1.738 56.594 54.840 0.027 0.000 0.745 59 L CB -0.778 41.304 42.059 0.038 0.000 0.894 59 L HN 0.133 nan 8.230 nan 0.000 0.432 60 R N -1.035 119.433 120.500 -0.053 0.000 2.153 60 R HA -0.114 4.226 4.340 -0.000 0.000 0.218 60 R C 2.061 178.302 176.300 -0.099 0.000 1.072 60 R CA 0.786 56.847 56.100 -0.064 0.000 0.990 60 R CB -0.142 30.125 30.300 -0.055 0.000 0.889 60 R HN 0.448 nan 8.270 nan 0.000 0.452 61 E N 0.887 120.980 120.200 -0.179 0.000 2.106 61 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 61 E C 1.664 178.217 176.600 -0.079 0.000 0.984 61 E CA 0.996 57.288 56.400 -0.181 0.000 0.806 61 E CB 0.072 29.574 29.700 -0.329 0.000 0.750 61 E HN 0.339 nan 8.360 nan 0.000 0.458 62 A N -0.161 122.630 122.820 -0.049 0.000 2.167 62 A HA 0.182 4.502 4.320 -0.000 0.000 0.214 62 A C 1.578 179.149 177.584 -0.021 0.000 1.151 62 A CA 1.014 53.038 52.037 -0.023 0.000 0.735 62 A CB -0.173 18.821 19.000 -0.010 0.000 0.802 62 A HN 0.428 nan 8.150 nan 0.000 0.467 63 G N -1.354 107.430 108.800 -0.027 0.000 2.141 63 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.195 63 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.195 63 G C -0.244 174.647 174.900 -0.016 0.000 1.012 63 G CA 0.016 45.104 45.100 -0.021 0.000 0.696 63 G HN 0.316 nan 8.290 nan 0.000 0.508 64 I N 1.665 122.227 120.570 -0.013 0.000 2.315 64 I HA 0.312 4.482 4.170 -0.000 0.000 0.291 64 I C 0.738 176.851 176.117 -0.007 0.000 1.006 64 I CA -0.544 60.752 61.300 -0.007 0.000 1.265 64 I CB 1.153 39.155 38.000 0.003 0.000 1.387 64 I HN 0.150 nan 8.210 nan 0.000 0.475 65 E N 4.728 124.921 120.200 -0.011 0.000 2.392 65 E HA 0.307 4.657 4.350 -0.000 0.000 0.264 65 E C -0.748 175.849 176.600 -0.005 0.000 1.024 65 E CA -0.118 56.275 56.400 -0.011 0.000 0.903 65 E CB 1.870 31.559 29.700 -0.019 0.000 0.963 65 E HN 0.377 nan 8.360 nan 0.000 0.432 66 V N 0.879 120.795 119.914 0.003 0.000 2.686 66 V HA 0.667 4.786 4.120 -0.000 0.000 0.306 66 V C -1.486 174.622 176.094 0.023 0.000 1.065 66 V CA -0.461 61.850 62.300 0.018 0.000 0.894 66 V CB 1.670 33.512 31.823 0.032 0.000 1.004 66 V HN 0.697 nan 8.190 nan 0.000 0.424 67 A N 6.884 129.723 122.820 0.032 0.000 2.318 67 A HA 0.832 5.152 4.320 -0.000 0.000 0.317 67 A C -0.643 176.995 177.584 0.090 0.000 1.159 67 A CA -0.540 51.526 52.037 0.049 0.000 0.799 67 A CB 1.091 20.112 19.000 0.035 0.000 1.194 67 A HN 1.827 nan 8.150 nan 0.000 0.479 68 I N 0.884 121.511 120.570 0.094 0.000 2.385 68 I HA 0.731 4.901 4.170 -0.000 0.000 0.294 68 I C -1.105 175.121 176.117 0.182 0.000 0.988 68 I CA -0.468 60.901 61.300 0.115 0.000 1.265 68 I CB 0.811 38.850 38.000 0.065 0.000 1.388 68 I HN 0.456 nan 8.210 nan 0.000 0.480 69 F N 7.743 127.720 119.950 0.045 0.000 2.427 69 F HA 0.487 5.014 4.527 -0.000 0.000 0.348 69 F C -0.320 175.499 175.800 0.032 0.000 1.125 69 F CA -0.824 57.201 58.000 0.042 0.000 0.989 69 F CB 1.084 40.118 39.000 0.057 0.000 1.165 69 F HN 0.712 nan 8.300 nan 0.000 0.442 70 D N 2.067 122.088 120.400 -0.632 0.000 2.501 70 D HA 0.178 4.818 4.640 -0.000 0.000 0.224 70 D C 1.341 177.257 176.300 -0.640 0.000 1.202 70 D CA -0.030 53.683 54.000 -0.479 0.000 0.829 70 D CB 0.095 40.758 40.800 -0.228 0.000 1.023 70 D HN 0.607 nan 8.370 nan 0.000 0.499 71 G N 0.162 108.163 108.800 -1.331 0.000 3.124 71 G HA2 0.174 4.134 3.960 -0.000 0.000 0.212 71 G HA3 0.174 4.134 3.960 -0.000 0.000 0.212 71 G C 0.292 175.013 174.900 -0.298 0.000 1.181 71 G CA -0.259 44.388 45.100 -0.755 0.000 0.803 71 G HN 0.212 nan 8.290 nan 0.000 0.529 72 V N 1.445 121.212 119.914 -0.246 0.000 2.439 72 V HA 0.140 4.259 4.120 -0.000 0.000 0.271 72 V C 0.240 176.310 176.094 -0.039 0.000 1.040 72 V CA -0.486 61.795 62.300 -0.031 0.000 1.002 72 V CB 0.703 32.528 31.823 0.002 0.000 1.000 72 V HN 0.367 nan 8.190 nan 0.000 0.477 73 E N 7.042 127.240 120.200 -0.004 0.000 2.319 73 E HA 0.288 4.638 4.350 -0.000 0.000 0.268 73 E C -2.358 174.240 176.600 -0.002 0.000 1.050 73 E CA -1.932 54.465 56.400 -0.006 0.000 0.878 73 E CB 0.737 30.442 29.700 0.009 0.000 1.066 73 E HN 0.466 nan 8.360 nan 0.000 0.406 74 P HA -0.085 nan 4.420 nan 0.000 0.267 74 P C -0.962 176.346 177.300 0.013 0.000 1.209 74 P CA 0.388 63.493 63.100 0.007 0.000 0.763 74 P CB 0.048 31.757 31.700 0.014 0.000 0.816 75 N N 1.012 119.718 118.700 0.011 0.000 2.469 75 N HA -0.100 4.640 4.740 -0.000 0.000 0.283 75 N C -2.528 172.981 175.510 -0.002 0.000 1.326 75 N CA -0.492 52.561 53.050 0.005 0.000 0.646 75 N CB -0.949 37.548 38.487 0.017 0.000 0.894 75 N HN 0.355 nan 8.380 nan 0.000 0.533 76 P HA 0.056 nan 4.420 nan 0.000 0.268 76 P C -0.397 176.897 177.300 -0.011 0.000 1.205 76 P CA 0.322 63.421 63.100 -0.002 0.000 0.771 76 P CB 0.700 32.395 31.700 -0.009 0.000 0.858 77 K N 2.220 122.634 120.400 0.023 0.000 2.185 77 K HA 0.183 4.503 4.320 -0.000 0.000 0.240 77 K C 0.827 177.463 176.600 0.061 0.000 0.983 77 K CA -0.518 55.789 56.287 0.035 0.000 0.873 77 K CB 0.899 33.428 32.500 0.048 0.000 1.118 77 K HN 0.408 nan 8.250 nan 0.000 0.441 78 D N -0.394 120.064 120.400 0.096 0.000 2.269 78 D HA -0.136 4.504 4.640 -0.000 0.000 0.208 78 D C 1.130 177.494 176.300 0.106 0.000 0.963 78 D CA 1.250 55.338 54.000 0.148 0.000 0.864 78 D CB -0.356 40.586 40.800 0.237 0.000 0.936 78 D HN 0.613 nan 8.370 nan 0.000 0.505 79 T N -2.441 112.166 114.554 0.088 0.000 3.043 79 T HA -0.002 4.348 4.350 -0.000 0.000 0.263 79 T C 1.628 176.391 174.700 0.105 0.000 1.094 79 T CA 0.602 62.751 62.100 0.081 0.000 1.127 79 T CB -0.639 68.271 68.868 0.071 0.000 0.905 79 T HN 0.215 nan 8.240 nan 0.000 0.490 80 N N 1.186 119.964 118.700 0.130 0.000 2.142 80 N HA -0.041 4.699 4.740 -0.000 0.000 0.186 80 N C 1.722 177.315 175.510 0.138 0.000 1.023 80 N CA 0.981 54.165 53.050 0.222 0.000 0.852 80 N CB -0.253 38.359 38.487 0.208 0.000 0.998 80 N HN 0.162 nan 8.380 nan 0.000 0.424 81 V N 1.293 121.243 119.914 0.059 0.000 2.358 81 V HA -0.165 3.955 4.120 -0.000 0.000 0.246 81 V C 2.343 178.392 176.094 -0.075 0.000 1.047 81 V CA 1.366 63.651 62.300 -0.024 0.000 1.035 81 V CB -0.491 31.344 31.823 0.020 0.000 0.658 81 V HN 0.259 nan 8.190 nan 0.000 0.452 82 R N -0.009 120.484 120.500 -0.012 0.000 2.096 82 R HA -0.189 4.151 4.340 -0.000 0.000 0.235 82 R C 1.960 178.228 176.300 -0.054 0.000 1.127 82 R CA 2.041 58.133 56.100 -0.013 0.000 0.968 82 R CB -0.197 30.120 30.300 0.028 0.000 0.861 82 R HN 0.522 nan 8.270 nan 0.000 0.440 83 D N -1.120 119.247 120.400 -0.055 0.000 2.137 83 D HA -0.033 4.607 4.640 -0.000 0.000 0.202 83 D C 1.700 177.725 176.300 -0.460 0.000 0.970 83 D CA 1.332 55.288 54.000 -0.073 0.000 0.837 83 D CB -0.503 40.405 40.800 0.180 0.000 0.981 83 D HN 0.407 nan 8.370 nan 0.000 0.475 84 G N 1.102 109.319 108.800 -0.972 0.000 2.446 84 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 84 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 84 G C 1.578 176.160 174.900 -0.530 0.000 1.168 84 G CA 0.723 44.939 45.100 -1.473 0.000 0.771 84 G HN 0.272 nan 8.290 nan 0.000 0.551 85 L N 1.321 122.371 121.223 -0.288 0.000 2.131 85 L HA 0.187 4.527 4.340 -0.000 0.000 0.210 85 L C 2.970 179.842 176.870 0.003 0.000 1.092 85 L CA 1.994 56.776 54.840 -0.097 0.000 0.759 85 L CB -0.572 41.431 42.059 -0.095 0.000 0.903 85 L HN 0.225 nan 8.230 nan 0.000 0.435 86 A N -1.055 121.732 122.820 -0.056 0.000 1.933 86 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 86 A C 2.202 179.792 177.584 0.010 0.000 1.175 86 A CA 1.983 54.015 52.037 -0.008 0.000 0.628 86 A CB -1.004 17.990 19.000 -0.009 0.000 0.814 86 A HN 0.314 nan 8.150 nan 0.000 0.444 87 V N -1.503 118.399 119.914 -0.020 0.000 2.548 87 V HA -0.172 3.948 4.120 -0.000 0.000 0.249 87 V C 2.212 178.335 176.094 0.047 0.000 1.055 87 V CA 1.710 64.025 62.300 0.025 0.000 1.065 87 V CB -0.960 30.898 31.823 0.059 0.000 0.681 87 V HN 0.613 nan 8.190 nan 0.000 0.462 88 F N 1.214 121.114 119.950 -0.083 0.000 2.134 88 F HA -0.163 4.364 4.527 -0.000 0.000 0.299 88 F C 2.527 178.307 175.800 -0.034 0.000 1.097 88 F CA 1.796 59.763 58.000 -0.055 0.000 1.264 88 F CB -0.066 38.891 39.000 -0.072 0.000 1.001 88 F HN -0.034 nan 8.300 nan 0.000 0.479 89 R N -0.529 120.026 120.500 0.092 0.000 2.066 89 R HA 0.000 4.340 4.340 -0.000 0.000 0.224 89 R C 2.424 178.699 176.300 -0.041 0.000 1.122 89 R CA 0.905 57.017 56.100 0.018 0.000 0.974 89 R CB -0.452 29.901 30.300 0.089 0.000 0.871 89 R HN 0.176 nan 8.270 nan 0.000 0.435 90 R N 1.045 121.536 120.500 -0.015 0.000 2.127 90 R HA -0.119 4.221 4.340 -0.000 0.000 0.238 90 R C 1.143 177.420 176.300 -0.040 0.000 1.134 90 R CA 1.321 57.410 56.100 -0.017 0.000 0.975 90 R CB 0.181 30.483 30.300 0.003 0.000 0.865 90 R HN 0.146 nan 8.270 nan 0.000 0.447 91 E N 0.402 120.563 120.200 -0.065 0.000 2.479 91 E HA -0.038 4.312 4.350 -0.000 0.000 0.193 91 E C -0.309 176.210 176.600 -0.135 0.000 1.049 91 E CA 0.115 56.467 56.400 -0.080 0.000 0.870 91 E CB 0.482 30.145 29.700 -0.062 0.000 0.944 91 E HN 0.317 nan 8.360 nan 0.000 0.492 92 Q N -0.147 119.543 119.800 -0.184 0.000 2.459 92 Q HA -0.179 4.161 4.340 -0.000 0.000 0.322 92 Q C -0.644 175.161 176.000 -0.326 0.000 1.427 92 Q CA 0.152 55.820 55.803 -0.224 0.000 0.861 92 Q CB -2.282 26.380 28.738 -0.127 0.000 1.137 92 Q HN 0.263 nan 8.270 nan 0.000 0.394 93 C N -0.145 118.790 119.300 -0.608 0.000 2.520 93 C HA 0.214 4.674 4.460 -0.000 0.000 0.376 93 C C 1.627 176.238 174.990 -0.632 0.000 1.268 93 C CA -0.401 58.223 59.018 -0.656 0.000 2.414 93 C CB 1.000 28.261 27.740 -0.799 0.000 2.521 93 C HN 0.609 nan 8.230 nan 0.000 0.618 94 D N -0.694 119.561 120.400 -0.240 0.000 2.461 94 D HA 0.325 4.965 4.640 -0.000 0.000 0.266 94 D C -0.113 176.262 176.300 0.124 0.000 1.085 94 D CA 0.374 54.350 54.000 -0.040 0.000 0.887 94 D CB 0.504 41.286 40.800 -0.030 0.000 1.309 94 D HN 0.590 nan 8.370 nan 0.000 0.498 95 I N 0.595 121.250 120.570 0.141 0.000 2.865 95 I HA 0.367 4.537 4.170 -0.000 0.000 0.302 95 I C -1.452 174.793 176.117 0.214 0.000 1.140 95 I CA -0.877 60.521 61.300 0.162 0.000 1.021 95 I CB 2.615 40.666 38.000 0.086 0.000 1.233 95 I HN -0.288 nan 8.210 nan 0.000 0.427 96 I N 6.987 127.660 120.570 0.172 0.000 2.382 96 I HA 0.356 4.526 4.170 -0.000 0.000 0.286 96 I C -0.921 175.266 176.117 0.116 0.000 1.002 96 I CA -0.816 60.577 61.300 0.155 0.000 1.135 96 I CB 1.670 39.729 38.000 0.099 0.000 1.288 96 I HN 0.146 nan 8.210 nan 0.000 0.448 97 V N 5.019 125.006 119.914 0.121 0.000 2.328 97 V HA 0.320 4.440 4.120 -0.000 0.000 0.278 97 V C 0.413 176.585 176.094 0.130 0.000 1.021 97 V CA -0.524 61.844 62.300 0.113 0.000 0.838 97 V CB 1.420 33.302 31.823 0.098 0.000 0.999 97 V HN 0.826 nan 8.190 nan 0.000 0.447 98 T N 2.283 116.931 114.554 0.156 0.000 2.837 98 T HA 0.721 5.071 4.350 -0.000 0.000 0.285 98 T C -0.599 174.211 174.700 0.183 0.000 0.984 98 T CA -0.740 61.468 62.100 0.180 0.000 1.049 98 T CB 1.810 70.850 68.868 0.285 0.000 0.947 98 T HN 0.556 nan 8.240 nan 0.000 0.472 99 V N 2.591 122.558 119.914 0.088 0.000 2.623 99 V HA 0.834 4.954 4.120 -0.000 0.000 0.304 99 V C 0.129 176.195 176.094 -0.046 0.000 1.054 99 V CA 0.924 63.265 62.300 0.068 0.000 0.882 99 V CB 0.974 32.846 31.823 0.081 0.000 1.002 99 V HN 1.661 nan 8.190 nan 0.000 0.424 100 G N 4.258 113.010 108.800 -0.081 0.000 2.291 100 G HA2 0.414 4.374 3.960 -0.000 0.000 0.249 100 G HA3 0.414 4.374 3.960 -0.000 0.000 0.249 100 G C 0.155 174.946 174.900 -0.181 0.000 1.340 100 G CA 0.149 45.171 45.100 -0.130 0.000 1.017 100 G HN 1.508 nan 8.290 nan 0.000 0.470 101 G N -0.974 107.731 108.800 -0.159 0.000 2.829 101 G HA2 0.562 4.522 3.960 -0.000 0.000 0.173 101 G HA3 0.562 4.522 3.960 -0.000 0.000 0.173 101 G C 1.530 176.369 174.900 -0.101 0.000 1.476 101 G CA 0.914 45.981 45.100 -0.054 0.000 1.072 101 G HN 1.777 nan 8.290 nan 0.000 0.577 102 G N -0.258 108.567 108.800 0.042 0.000 2.418 102 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.217 102 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.217 102 G C 2.075 176.984 174.900 0.015 0.000 1.158 102 G CA 1.689 46.840 45.100 0.084 0.000 0.771 102 G HN 0.490 nan 8.290 nan 0.000 0.545 103 S N 1.666 117.348 115.700 -0.030 0.000 2.359 103 S HA -0.096 4.374 4.470 -0.000 0.000 0.222 103 S C 0.217 174.796 174.600 -0.034 0.000 1.038 103 S CA 1.841 60.025 58.200 -0.027 0.000 1.051 103 S CB -0.846 62.340 63.200 -0.024 0.000 0.944 103 S HN 0.322 nan 8.310 nan 0.000 0.433 104 P HA -0.026 nan 4.420 nan 0.000 0.221 104 P C 0.683 177.973 177.300 -0.016 0.000 1.150 104 P CA 1.133 64.189 63.100 -0.073 0.000 0.800 104 P CB -0.089 31.525 31.700 -0.144 0.000 0.787 105 H N -0.999 118.099 119.070 0.047 0.000 2.357 105 H HA -0.086 4.470 4.556 -0.000 0.000 0.301 105 H C 1.629 176.972 175.328 0.025 0.000 1.082 105 H CA 0.932 57.004 56.048 0.040 0.000 1.342 105 H CB -0.295 29.493 29.762 0.044 0.000 1.389 105 H HN 0.075 nan 8.280 nan 0.000 0.511 106 D N 0.028 120.507 120.400 0.131 0.000 2.144 106 D HA -0.154 4.486 4.640 -0.000 0.000 0.200 106 D C 2.229 178.549 176.300 0.033 0.000 0.978 106 D CA 0.728 54.764 54.000 0.060 0.000 0.833 106 D CB -0.498 40.316 40.800 0.022 0.000 0.961 106 D HN 0.328 nan 8.370 nan 0.000 0.470 107 C N 0.557 119.885 119.300 0.046 0.000 2.457 107 C HA 0.071 4.531 4.460 -0.000 0.000 0.278 107 C C 2.809 177.825 174.990 0.045 0.000 1.309 107 C CA 1.215 60.265 59.018 0.053 0.000 1.735 107 C CB -1.049 26.751 27.740 0.100 0.000 1.992 107 C HN 0.401 nan 8.230 nan 0.000 0.493 108 G N 0.162 109.001 108.800 0.065 0.000 2.418 108 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 108 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 108 G C 1.778 176.674 174.900 -0.006 0.000 1.158 108 G CA 0.695 45.822 45.100 0.046 0.000 0.771 108 G HN 0.643 nan 8.290 nan 0.000 0.545 109 K N 0.179 120.584 120.400 0.007 0.000 2.063 109 K HA -0.059 4.261 4.320 -0.000 0.000 0.208 109 K C 2.735 179.300 176.600 -0.059 0.000 1.048 109 K CA 0.985 57.254 56.287 -0.030 0.000 0.928 109 K CB -0.380 32.111 32.500 -0.014 0.000 0.713 109 K HN 0.281 nan 8.250 nan 0.000 0.442 110 G N 1.457 110.235 108.800 -0.037 0.000 2.421 110 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 110 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 110 G C 1.513 176.369 174.900 -0.073 0.000 1.171 110 G CA 0.697 45.777 45.100 -0.033 0.000 0.775 110 G HN 0.136 nan 8.290 nan 0.000 0.543 111 I N 1.422 121.928 120.570 -0.106 0.000 2.194 111 I HA -0.152 4.018 4.170 -0.000 0.000 0.246 111 I C 3.075 179.014 176.117 -0.297 0.000 1.093 111 I CA 1.134 62.313 61.300 -0.202 0.000 1.355 111 I CB -0.426 37.437 38.000 -0.229 0.000 1.046 111 I HN 0.254 nan 8.210 nan 0.000 0.413 112 G N 1.058 109.706 108.800 -0.254 0.000 2.440 112 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.218 112 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.218 112 G C 1.649 176.447 174.900 -0.170 0.000 1.154 112 G CA 0.897 45.845 45.100 -0.253 0.000 0.767 112 G HN 0.357 nan 8.290 nan 0.000 0.552 113 I N 1.379 121.869 120.570 -0.133 0.000 2.163 113 I HA -0.111 4.059 4.170 -0.000 0.000 0.240 113 I C 3.259 179.344 176.117 -0.055 0.000 1.081 113 I CA 1.033 62.264 61.300 -0.115 0.000 1.353 113 I CB -0.331 37.530 38.000 -0.230 0.000 1.054 113 I HN 0.210 nan 8.210 nan 0.000 0.407 114 A N 0.679 123.451 122.820 -0.079 0.000 2.076 114 A HA -0.102 4.218 4.320 -0.000 0.000 0.220 114 A C 2.429 179.979 177.584 -0.055 0.000 1.160 114 A CA 1.817 53.831 52.037 -0.037 0.000 0.653 114 A CB -0.659 18.323 19.000 -0.030 0.000 0.801 114 A HN 0.473 nan 8.150 nan 0.000 0.455 115 A N -1.275 121.465 122.820 -0.133 0.000 1.975 115 A HA 0.097 4.417 4.320 -0.000 0.000 0.215 115 A C 1.981 179.512 177.584 -0.088 0.000 1.170 115 A CA 1.770 53.721 52.037 -0.144 0.000 0.656 115 A CB -0.384 18.392 19.000 -0.372 0.000 0.821 115 A HN 0.428 nan 8.150 nan 0.000 0.449 116 T N -1.230 113.260 114.554 -0.107 0.000 3.054 116 T HA 0.253 4.603 4.350 -0.000 0.000 0.255 116 T C -0.257 174.165 174.700 -0.463 0.000 1.035 116 T CA 0.056 62.013 62.100 -0.238 0.000 0.941 116 T CB -0.134 68.557 68.868 -0.294 0.000 1.026 116 T HN 0.524 nan 8.240 nan 0.000 0.533 117 H N 1.171 120.145 119.070 -0.160 0.000 2.589 117 H HA 0.436 4.992 4.556 -0.000 0.000 0.351 117 H C -0.390 174.935 175.328 -0.005 0.000 1.074 117 H CA -0.969 54.974 56.048 -0.175 0.000 1.203 117 H CB 1.048 30.470 29.762 -0.566 0.000 1.558 117 H HN 0.108 nan 8.280 nan 0.000 0.522 118 E N 2.140 122.457 120.200 0.195 0.000 2.966 118 E HA -0.050 4.300 4.350 -0.000 0.000 0.254 118 E C 0.318 177.056 176.600 0.231 0.000 0.923 118 E CA 0.105 56.614 56.400 0.182 0.000 0.960 118 E CB 0.230 30.028 29.700 0.164 0.000 0.901 118 E HN 0.923 nan 8.360 nan 0.000 0.525 119 G N 4.628 113.510 108.800 0.137 0.000 2.502 119 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.280 119 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.280 119 G C -0.068 174.913 174.900 0.135 0.000 0.611 119 G CA 0.823 45.995 45.100 0.120 0.000 1.103 119 G HN 0.809 nan 8.290 nan 0.000 0.271 120 D N 0.579 121.088 120.400 0.181 0.000 4.334 120 D HA 0.184 4.824 4.640 -0.000 0.000 0.374 120 D C 0.667 177.090 176.300 0.205 0.000 1.673 120 D CA 0.344 54.427 54.000 0.138 0.000 0.950 120 D CB -0.497 40.329 40.800 0.044 0.000 1.482 120 D HN 0.672 nan 8.370 nan 0.000 0.590 121 L N -2.181 119.140 121.223 0.162 0.000 2.078 121 L HA 0.447 4.787 4.340 -0.000 0.000 0.116 121 L C 1.642 178.485 176.870 -0.045 0.000 1.567 121 L CA -0.649 54.300 54.840 0.182 0.000 1.006 121 L CB -0.514 41.674 42.059 0.214 0.000 1.933 121 L HN 0.510 nan 8.230 nan 0.000 0.452 122 Y N 1.435 121.391 120.300 -0.573 0.000 2.271 122 Y HA -0.332 4.218 4.550 -0.000 0.000 0.284 122 Y C 2.820 178.431 175.900 -0.482 0.000 1.189 122 Y CA 2.331 59.864 58.100 -0.945 0.000 1.229 122 Y CB 0.051 38.098 38.460 -0.689 0.000 0.973 122 Y HN 0.491 nan 8.280 nan 0.000 0.537 123 Q N -0.849 118.764 119.800 -0.313 0.000 2.170 123 Q HA -0.233 4.107 4.340 -0.000 0.000 0.203 123 Q C 0.608 176.302 176.000 -0.510 0.000 0.976 123 Q CA 1.629 57.173 55.803 -0.431 0.000 0.858 123 Q CB -0.210 28.235 28.738 -0.488 0.000 0.907 123 Q HN 0.691 nan 8.270 nan 0.000 0.433 124 Y N -0.532 119.663 120.300 -0.175 0.000 2.524 124 Y HA 0.394 4.944 4.550 -0.000 0.000 0.266 124 Y C 0.583 176.418 175.900 -0.108 0.000 1.180 124 Y CA -0.200 57.821 58.100 -0.131 0.000 1.244 124 Y CB 0.084 38.471 38.460 -0.122 0.000 1.125 124 Y HN 0.087 nan 8.280 nan 0.000 0.524 125 A N 0.369 123.142 122.820 -0.078 0.000 2.386 125 A HA 0.601 4.921 4.320 -0.000 0.000 0.246 125 A C 1.087 178.648 177.584 -0.038 0.000 1.089 125 A CA 0.816 52.839 52.037 -0.023 0.000 0.790 125 A CB -0.481 18.421 19.000 -0.163 0.000 1.042 125 A HN 0.651 nan 8.150 nan 0.000 0.497 126 G N -0.826 107.981 108.800 0.013 0.000 2.422 126 G HA2 0.210 4.170 3.960 -0.000 0.000 0.607 126 G HA3 0.210 4.170 3.960 -0.000 0.000 0.607 126 G C 0.070 174.987 174.900 0.028 0.000 1.270 126 G CA 0.162 45.265 45.100 0.004 0.000 0.992 126 G HN 1.682 nan 8.290 nan 0.000 0.499 127 I N -1.468 119.114 120.570 0.020 0.000 4.732 127 I HA 0.602 4.772 4.170 -0.000 0.000 0.183 127 I C 1.202 177.333 176.117 0.024 0.000 0.976 127 I CA 0.692 62.007 61.300 0.025 0.000 1.451 127 I CB -0.499 37.515 38.000 0.023 0.000 1.312 127 I HN 0.472 nan 8.210 nan 0.000 0.434 128 E N 0.852 121.071 120.200 0.033 0.000 1.775 128 E HA 0.116 4.466 4.350 -0.000 0.000 0.266 128 E C 0.323 176.949 176.600 0.043 0.000 1.191 128 E CA 0.394 56.823 56.400 0.048 0.000 1.048 128 E CB -0.397 29.352 29.700 0.083 0.000 1.081 128 E HN 0.626 nan 8.360 nan 0.000 0.434 129 T N 0.358 114.928 114.554 0.026 0.000 3.040 129 T HA 0.193 4.543 4.350 -0.000 0.000 0.250 129 T C 0.381 175.106 174.700 0.042 0.000 1.058 129 T CA -0.400 61.735 62.100 0.058 0.000 0.988 129 T CB 0.244 69.168 68.868 0.095 0.000 0.993 129 T HN 0.074 nan 8.240 nan 0.000 0.519 130 L N 2.778 123.963 121.223 -0.063 0.000 2.292 130 L HA 0.481 4.821 4.340 -0.000 0.000 0.284 130 L C 1.312 178.200 176.870 0.031 0.000 1.065 130 L CA 0.151 54.893 54.840 -0.163 0.000 0.806 130 L CB 1.458 43.322 42.059 -0.326 0.000 1.175 130 L HN 0.174 nan 8.230 nan 0.000 0.431 131 T N 0.004 114.661 114.554 0.172 0.000 3.046 131 T HA 0.209 4.559 4.350 -0.000 0.000 0.242 131 T C 0.657 175.402 174.700 0.075 0.000 1.018 131 T CA 0.071 62.249 62.100 0.130 0.000 1.131 131 T CB 0.088 69.025 68.868 0.115 0.000 0.904 131 T HN 0.422 nan 8.240 nan 0.000 0.459 132 N N 2.563 121.297 118.700 0.057 0.000 2.456 132 N HA 0.350 5.090 4.740 -0.000 0.000 0.296 132 N C -2.948 172.479 175.510 -0.138 0.000 1.102 132 N CA -1.864 51.082 53.050 -0.173 0.000 0.924 132 N CB 1.085 39.275 38.487 -0.495 0.000 1.186 132 N HN 0.139 nan 8.380 nan 0.000 0.492 133 P HA 0.119 nan 4.420 nan 0.000 0.271 133 P C 0.079 177.299 177.300 -0.132 0.000 1.216 133 P CA 0.003 63.003 63.100 -0.167 0.000 0.771 133 P CB 0.852 32.488 31.700 -0.106 0.000 0.864 134 L N 4.459 125.603 121.223 -0.130 0.000 2.475 134 L HA 0.312 4.652 4.340 -0.000 0.000 0.253 134 L C -1.742 175.087 176.870 -0.069 0.000 1.198 134 L CA -2.012 52.769 54.840 -0.098 0.000 0.814 134 L CB -0.665 41.328 42.059 -0.110 0.000 1.134 134 L HN 0.219 nan 8.230 nan 0.000 0.478 135 P HA 0.135 nan 4.420 nan 0.000 0.271 135 P C -2.469 174.839 177.300 0.013 0.000 1.218 135 P CA -1.067 62.042 63.100 0.016 0.000 0.780 135 P CB -0.279 31.470 31.700 0.081 0.000 0.901 136 P HA 0.038 nan 4.420 nan 0.000 0.262 136 P C -0.475 176.849 177.300 0.039 0.000 1.182 136 P CA 0.905 64.023 63.100 0.030 0.000 0.761 136 P CB 0.321 32.045 31.700 0.041 0.000 0.795 137 I N 3.212 123.798 120.570 0.026 0.000 2.382 137 I HA 0.206 4.376 4.170 -0.000 0.000 0.286 137 I C -0.085 176.058 176.117 0.044 0.000 1.002 137 I CA -1.053 60.268 61.300 0.035 0.000 1.135 137 I CB 2.006 40.013 38.000 0.013 0.000 1.288 137 I HN -0.014 nan 8.210 nan 0.000 0.448 138 V N 5.954 125.905 119.914 0.062 0.000 2.370 138 V HA 0.550 4.669 4.120 -0.000 0.000 0.279 138 V C 0.394 176.536 176.094 0.081 0.000 1.029 138 V CA -0.472 61.869 62.300 0.068 0.000 0.870 138 V CB 1.361 33.224 31.823 0.067 0.000 0.984 138 V HN 0.803 nan 8.190 nan 0.000 0.451 139 A N 4.966 127.821 122.820 0.059 0.000 2.267 139 A HA 0.663 4.983 4.320 -0.000 0.000 0.315 139 A C -0.404 177.233 177.584 0.088 0.000 1.297 139 A CA -0.487 51.582 52.037 0.052 0.000 0.865 139 A CB 1.283 20.190 19.000 -0.155 0.000 1.165 139 A HN 1.088 nan 8.150 nan 0.000 0.513 140 V N 4.716 124.751 119.914 0.201 0.000 2.334 140 V HA 0.286 4.406 4.120 -0.000 0.000 0.267 140 V C 0.046 176.323 176.094 0.305 0.000 1.040 140 V CA -0.719 61.700 62.300 0.197 0.000 0.866 140 V CB 0.634 32.543 31.823 0.144 0.000 1.019 140 V HN 0.879 nan 8.190 nan 0.000 0.468 141 N N 3.977 122.832 118.700 0.258 0.000 2.530 141 N HA 0.240 4.980 4.740 -0.000 0.000 0.277 141 N C 0.686 176.312 175.510 0.193 0.000 1.168 141 N CA 0.548 53.785 53.050 0.312 0.000 0.979 141 N CB 1.801 40.426 38.487 0.231 0.000 1.141 141 N HN 0.897 nan 8.380 nan 0.000 0.459 142 T N -2.155 112.494 114.554 0.158 0.000 3.144 142 T HA 0.107 4.457 4.350 -0.000 0.000 0.290 142 T C 0.150 174.899 174.700 0.082 0.000 0.966 142 T CA -0.357 61.802 62.100 0.099 0.000 0.907 142 T CB -0.244 68.665 68.868 0.068 0.000 1.152 142 T HN 0.520 nan 8.240 nan 0.000 0.532 143 T N -0.376 114.238 114.554 0.101 0.000 2.861 143 T HA 0.753 5.103 4.350 -0.000 0.000 0.287 143 T C -0.056 174.703 174.700 0.098 0.000 1.003 143 T CA -0.573 61.579 62.100 0.086 0.000 0.977 143 T CB 1.775 70.693 68.868 0.084 0.000 0.996 143 T HN 0.269 nan 8.240 nan 0.000 0.448 144 A N 1.762 124.627 122.820 0.075 0.000 3.091 144 A HA 0.661 4.981 4.320 -0.000 0.000 0.264 144 A C 1.183 178.827 177.584 0.100 0.000 1.673 144 A CA -0.144 51.938 52.037 0.075 0.000 1.362 144 A CB -1.346 17.676 19.000 0.037 0.000 1.137 144 A HN 1.772 nan 8.150 nan 0.000 0.617 145 G N -1.020 107.865 108.800 0.142 0.000 4.820 145 G HA2 0.184 4.144 3.960 -0.000 0.000 0.223 145 G HA3 0.184 4.144 3.960 -0.000 0.000 0.223 145 G C 0.253 175.322 174.900 0.281 0.000 1.029 145 G CA 0.636 45.853 45.100 0.195 0.000 1.144 145 G HN 0.360 nan 8.290 nan 0.000 0.618 146 T N -0.434 114.272 114.554 0.254 0.000 3.176 146 T HA 0.495 4.845 4.350 -0.000 0.000 0.259 146 T C 1.870 176.695 174.700 0.208 0.000 0.978 146 T CA 1.946 64.208 62.100 0.270 0.000 1.050 146 T CB -0.094 68.901 68.868 0.212 0.000 1.136 146 T HN 1.670 nan 8.240 nan 0.000 0.465 147 A N 0.742 123.668 122.820 0.178 0.000 2.979 147 A HA -0.209 4.111 4.320 -0.000 0.000 0.260 147 A C 1.607 179.232 177.584 0.068 0.000 1.282 147 A CA 1.498 53.605 52.037 0.116 0.000 0.971 147 A CB -2.526 16.552 19.000 0.131 0.000 1.124 147 A HN 0.476 nan 8.150 nan 0.000 0.826 148 S N 0.265 116.035 115.700 0.116 0.000 2.442 148 S HA -0.154 4.316 4.470 -0.000 0.000 0.236 148 S C 1.796 176.342 174.600 -0.089 0.000 1.007 148 S CA 1.293 59.544 58.200 0.087 0.000 0.965 148 S CB -0.263 63.062 63.200 0.209 0.000 0.773 148 S HN 0.975 nan 8.310 nan 0.000 0.504 149 E N 0.655 120.692 120.200 -0.271 0.000 2.478 149 E HA -0.002 4.348 4.350 -0.000 0.000 0.198 149 E C 1.141 177.641 176.600 -0.167 0.000 1.046 149 E CA 0.512 56.674 56.400 -0.396 0.000 0.870 149 E CB -0.089 29.335 29.700 -0.460 0.000 0.818 149 E HN 0.387 nan 8.360 nan 0.000 0.527 150 V N 0.553 120.396 119.914 -0.118 0.000 3.252 150 V HA 0.144 4.263 4.120 -0.000 0.000 0.320 150 V C 0.031 176.035 176.094 -0.149 0.000 1.459 150 V CA 0.180 62.414 62.300 -0.109 0.000 1.095 150 V CB 0.889 32.660 31.823 -0.088 0.000 0.997 150 V HN 0.127 nan 8.190 nan 0.000 0.469 151 T N 0.532 115.012 114.554 -0.123 0.000 2.940 151 T HA 0.336 4.686 4.350 -0.000 0.000 0.288 151 T C 1.020 175.653 174.700 -0.111 0.000 1.033 151 T CA -0.590 61.438 62.100 -0.119 0.000 1.033 151 T CB 1.517 70.381 68.868 -0.007 0.000 1.079 151 T HN 0.430 nan 8.240 nan 0.000 0.496 152 R N 1.215 121.592 120.500 -0.205 0.000 2.334 152 R HA 0.132 4.472 4.340 -0.000 0.000 0.216 152 R C -0.587 175.514 176.300 -0.331 0.000 0.905 152 R CA 0.053 55.981 56.100 -0.286 0.000 1.064 152 R CB -0.206 29.891 30.300 -0.338 0.000 1.046 152 R HN 0.562 nan 8.270 nan 0.000 0.508 153 H N 0.222 119.275 119.070 -0.029 0.000 2.473 153 H HA 0.296 4.852 4.556 -0.000 0.000 0.327 153 H C -0.794 174.528 175.328 -0.009 0.000 1.105 153 H CA -0.524 55.524 56.048 -0.000 0.000 1.280 153 H CB 1.677 31.463 29.762 0.039 0.000 1.450 153 H HN 0.113 nan 8.280 nan 0.000 0.492 154 C N 4.879 124.230 119.300 0.085 0.000 2.293 154 C HA 0.576 5.036 4.460 -0.000 0.000 0.323 154 C C -0.416 174.566 174.990 -0.012 0.000 1.240 154 C CA -0.585 58.450 59.018 0.028 0.000 1.497 154 C CB -0.814 26.923 27.740 -0.004 0.000 2.171 154 C HN 0.721 nan 8.230 nan 0.000 0.465 155 V N 9.224 129.107 119.914 -0.052 0.000 2.350 155 V HA 0.614 4.734 4.120 -0.000 0.000 0.285 155 V C -0.948 174.996 176.094 -0.249 0.000 1.014 155 V CA -0.262 61.943 62.300 -0.157 0.000 0.831 155 V CB 0.893 32.656 31.823 -0.101 0.000 1.000 155 V HN 0.823 nan 8.190 nan 0.000 0.433 156 L N 4.841 125.757 121.223 -0.512 0.000 2.341 156 L HA 0.736 5.076 4.340 -0.000 0.000 0.267 156 L C 0.481 177.055 176.870 -0.493 0.000 1.022 156 L CA -0.478 54.080 54.840 -0.470 0.000 0.844 156 L CB 1.588 43.378 42.059 -0.448 0.000 1.436 156 L HN 0.521 nan 8.230 nan 0.000 0.483 157 T N 0.992 115.407 114.554 -0.233 0.000 2.792 157 T HA 0.274 4.623 4.350 -0.000 0.000 0.280 157 T C 0.026 174.789 174.700 0.105 0.000 0.990 157 T CA -0.506 61.560 62.100 -0.056 0.000 0.960 157 T CB 0.938 69.797 68.868 -0.015 0.000 0.939 157 T HN 0.410 nan 8.240 nan 0.000 0.439 158 N N 2.340 121.189 118.700 0.248 0.000 2.411 158 N HA 0.046 4.786 4.740 -0.000 0.000 0.259 158 N C 0.790 176.322 175.510 0.036 0.000 1.103 158 N CA -0.120 53.045 53.050 0.192 0.000 0.954 158 N CB 0.984 39.476 38.487 0.008 0.000 1.085 158 N HN 0.462 nan 8.380 nan 0.000 0.485 159 T N 2.597 117.168 114.554 0.028 0.000 2.951 159 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 159 T C 1.543 176.229 174.700 -0.024 0.000 1.073 159 T CA 0.935 63.039 62.100 0.008 0.000 1.134 159 T CB 0.030 68.909 68.868 0.020 0.000 0.884 159 T HN 0.684 nan 8.240 nan 0.000 0.479 160 E N 1.669 121.834 120.200 -0.059 0.000 2.038 160 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 160 E C 2.177 178.728 176.600 -0.081 0.000 1.000 160 E CA 2.044 58.395 56.400 -0.080 0.000 0.803 160 E CB -0.201 29.423 29.700 -0.128 0.000 0.750 160 E HN 0.603 nan 8.360 nan 0.000 0.448 161 T N -3.948 110.538 114.554 -0.114 0.000 3.037 161 T HA 0.245 4.595 4.350 -0.000 0.000 0.251 161 T C 1.354 176.038 174.700 -0.027 0.000 1.079 161 T CA 0.961 63.013 62.100 -0.080 0.000 1.067 161 T CB 0.081 68.875 68.868 -0.123 0.000 0.948 161 T HN 0.414 nan 8.240 nan 0.000 0.496 162 K N -0.788 119.602 120.400 -0.016 0.000 3.407 162 K HA 0.043 4.363 4.320 -0.000 0.000 0.312 162 K C 0.421 177.041 176.600 0.034 0.000 1.302 162 K CA 1.345 57.638 56.287 0.010 0.000 0.931 162 K CB -2.846 29.658 32.500 0.007 0.000 1.257 162 K HN 1.726 nan 8.250 nan 0.000 0.454 163 V N 0.261 120.204 119.914 0.048 0.000 2.630 163 V HA 0.730 4.850 4.120 -0.000 0.000 0.305 163 V C 0.585 176.761 176.094 0.137 0.000 1.046 163 V CA -0.891 61.463 62.300 0.091 0.000 0.934 163 V CB 1.419 33.309 31.823 0.111 0.000 1.003 163 V HN 0.362 nan 8.190 nan 0.000 0.451 164 K N 3.093 123.561 120.400 0.112 0.000 2.185 164 K HA 0.666 4.986 4.320 -0.000 0.000 0.271 164 K C -0.988 175.738 176.600 0.210 0.000 1.013 164 K CA 0.098 56.431 56.287 0.076 0.000 0.943 164 K CB 1.114 33.600 32.500 -0.024 0.000 0.998 164 K HN 0.742 nan 8.250 nan 0.000 0.468 165 F N -1.262 118.754 119.950 0.111 0.000 2.603 165 F HA 0.658 5.185 4.527 -0.000 0.000 0.317 165 F C -1.053 174.796 175.800 0.080 0.000 1.066 165 F CA -1.254 56.824 58.000 0.129 0.000 0.941 165 F CB 0.950 40.098 39.000 0.248 0.000 1.291 165 F HN 0.055 nan 8.300 nan 0.000 0.472 166 V N 3.083 123.149 119.914 0.253 0.000 2.656 166 V HA 0.515 4.634 4.120 -0.000 0.000 0.307 166 V C -0.454 175.766 176.094 0.209 0.000 1.051 166 V CA -0.790 61.598 62.300 0.146 0.000 0.893 166 V CB 1.902 33.800 31.823 0.126 0.000 0.999 166 V HN 0.741 nan 8.190 nan 0.000 0.426 167 I N 4.159 124.822 120.570 0.154 0.000 2.382 167 I HA 0.481 4.651 4.170 -0.000 0.000 0.286 167 I C -0.773 175.366 176.117 0.037 0.000 1.002 167 I CA -0.711 60.654 61.300 0.108 0.000 1.135 167 I CB 1.928 39.990 38.000 0.103 0.000 1.288 167 I HN 0.280 nan 8.210 nan 0.000 0.448 168 V N 4.909 124.831 119.914 0.013 0.000 2.334 168 V HA 0.600 4.720 4.120 -0.000 0.000 0.281 168 V C -0.107 175.944 176.094 -0.073 0.000 1.016 168 V CA -0.249 62.014 62.300 -0.062 0.000 0.832 168 V CB 1.192 33.006 31.823 -0.016 0.000 0.999 168 V HN 0.785 nan 8.190 nan 0.000 0.439 169 S N 4.540 120.173 115.700 -0.113 0.000 2.537 169 S HA 0.359 4.829 4.470 -0.000 0.000 0.271 169 S C 0.272 174.831 174.600 -0.068 0.000 1.148 169 S CA -0.655 57.496 58.200 -0.081 0.000 0.868 169 S CB 1.405 64.510 63.200 -0.159 0.000 1.115 169 S HN 0.845 nan 8.310 nan 0.000 0.461 170 W N 4.408 125.656 121.300 -0.086 0.000 2.468 170 W HA 0.002 4.662 4.660 -0.000 0.000 0.262 170 W C 0.780 177.262 176.519 -0.063 0.000 1.241 170 W CA 0.536 57.834 57.345 -0.079 0.000 1.232 170 W CB -0.550 28.876 29.460 -0.056 0.000 1.124 170 W HN 0.688 nan 8.180 nan 0.000 0.597 171 R N 0.865 120.903 120.500 -0.771 0.000 2.236 171 R HA -0.011 4.329 4.340 -0.000 0.000 0.208 171 R C 1.643 177.731 176.300 -0.353 0.000 1.036 171 R CA 1.241 56.892 56.100 -0.749 0.000 1.001 171 R CB -0.373 29.483 30.300 -0.739 0.000 0.896 171 R HN 0.343 nan 8.270 nan 0.000 0.464 172 N N -0.253 118.301 118.700 -0.244 0.000 2.463 172 N HA -0.030 4.710 4.740 -0.000 0.000 0.181 172 N C -0.518 174.924 175.510 -0.112 0.000 1.078 172 N CA -0.232 52.724 53.050 -0.157 0.000 0.902 172 N CB 0.230 38.638 38.487 -0.132 0.000 0.970 172 N HN -0.049 nan 8.380 nan 0.000 0.451 173 L N 2.355 123.518 121.223 -0.101 0.000 2.534 173 L HA 0.112 4.452 4.340 -0.000 0.000 0.271 173 L C -1.938 174.901 176.870 -0.052 0.000 1.178 173 L CA -1.416 53.386 54.840 -0.063 0.000 0.907 173 L CB -0.079 41.971 42.059 -0.015 0.000 1.164 173 L HN -0.079 nan 8.230 nan 0.000 0.482 174 P HA 0.095 nan 4.420 nan 0.000 0.268 174 P C 0.380 177.677 177.300 -0.005 0.000 1.208 174 P CA 0.026 63.109 63.100 -0.028 0.000 0.777 174 P CB 0.578 32.255 31.700 -0.039 0.000 0.875 175 S N -0.200 115.507 115.700 0.011 0.000 2.368 175 S HA 0.009 4.479 4.470 -0.000 0.000 0.224 175 S C 0.755 175.383 174.600 0.046 0.000 1.029 175 S CA 0.803 59.021 58.200 0.030 0.000 0.988 175 S CB -0.028 63.193 63.200 0.036 0.000 0.838 175 S HN 0.305 nan 8.310 nan 0.000 0.462 176 V N 1.812 121.761 119.914 0.057 0.000 2.733 176 V HA 0.504 4.624 4.120 -0.000 0.000 0.306 176 V C -0.509 175.637 176.094 0.085 0.000 1.084 176 V CA -0.894 61.464 62.300 0.096 0.000 0.905 176 V CB 2.084 33.997 31.823 0.151 0.000 1.010 176 V HN 0.363 nan 8.190 nan 0.000 0.424 177 S N 5.733 121.489 115.700 0.093 0.000 2.525 177 S HA 0.838 5.308 4.470 -0.000 0.000 0.290 177 S C -0.824 173.879 174.600 0.172 0.000 1.152 177 S CA -0.585 57.666 58.200 0.085 0.000 1.072 177 S CB 1.289 64.518 63.200 0.048 0.000 1.027 177 S HN 0.543 nan 8.310 nan 0.000 0.500 178 I N 2.908 123.571 120.570 0.155 0.000 2.466 178 I HA 0.404 4.574 4.170 -0.000 0.000 0.289 178 I C -0.613 175.617 176.117 0.189 0.000 1.026 178 I CA -0.692 60.724 61.300 0.192 0.000 1.078 178 I CB 1.930 40.008 38.000 0.131 0.000 1.249 178 I HN 0.639 nan 8.210 nan 0.000 0.429 179 N N 4.762 123.610 118.700 0.247 0.000 2.623 179 N HA 0.198 4.938 4.740 -0.000 0.000 0.256 179 N C -1.528 174.128 175.510 0.243 0.000 1.045 179 N CA -0.369 52.828 53.050 0.245 0.000 0.863 179 N CB 1.716 40.379 38.487 0.294 0.000 1.182 179 N HN 0.535 nan 8.380 nan 0.000 0.523 180 D N 2.659 123.157 120.400 0.163 0.000 2.392 180 D HA 0.280 4.920 4.640 -0.000 0.000 0.228 180 D C -1.479 174.872 176.300 0.085 0.000 1.074 180 D CA -2.058 52.020 54.000 0.129 0.000 0.838 180 D CB 2.059 42.917 40.800 0.097 0.000 1.067 180 D HN 0.195 nan 8.370 nan 0.000 0.511 181 P HA -0.125 nan 4.420 nan 0.000 0.220 181 P C 1.621 178.924 177.300 0.004 0.000 1.148 181 P CA 0.201 63.298 63.100 -0.005 0.000 0.803 181 P CB 0.653 32.309 31.700 -0.074 0.000 0.782 182 L N -1.134 120.102 121.223 0.023 0.000 2.131 182 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 182 L C 2.283 179.172 176.870 0.031 0.000 1.092 182 L CA 1.482 56.336 54.840 0.024 0.000 0.759 182 L CB -1.723 40.357 42.059 0.035 0.000 0.903 182 L HN -0.066 nan 8.230 nan 0.000 0.435 183 L N -1.699 119.551 121.223 0.045 0.000 2.552 183 L HA -0.025 4.315 4.340 -0.000 0.000 0.227 183 L C 1.980 178.874 176.870 0.040 0.000 1.146 183 L CA 1.271 56.141 54.840 0.050 0.000 0.858 183 L CB -0.492 41.608 42.059 0.069 0.000 0.969 183 L HN 0.280 nan 8.230 nan 0.000 0.451 184 M N -2.541 117.077 119.600 0.030 0.000 2.367 184 M HA 0.094 4.574 4.480 -0.000 0.000 0.256 184 M C 1.943 178.249 176.300 0.010 0.000 1.091 184 M CA 0.328 55.641 55.300 0.023 0.000 1.049 184 M CB 0.260 32.871 32.600 0.019 0.000 1.406 184 M HN 0.041 nan 8.290 nan 0.000 0.498 185 I N 1.014 121.586 120.570 0.004 0.000 2.185 185 I HA -0.263 3.907 4.170 -0.000 0.000 0.246 185 I C 2.393 178.510 176.117 0.000 0.000 1.088 185 I CA 1.664 62.962 61.300 -0.003 0.000 1.347 185 I CB -0.574 37.423 38.000 -0.004 0.000 1.041 185 I HN 0.416 nan 8.210 nan 0.000 0.415 186 G N 0.655 109.459 108.800 0.006 0.000 2.559 186 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.216 186 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.216 186 G C 0.693 175.597 174.900 0.006 0.000 1.126 186 G CA -0.102 45.001 45.100 0.005 0.000 0.778 186 G HN 0.311 nan 8.290 nan 0.000 0.543 187 K N 2.174 122.579 120.400 0.008 0.000 2.430 187 K HA 0.111 4.431 4.320 -0.000 0.000 0.280 187 K C -2.081 174.523 176.600 0.006 0.000 1.063 187 K CA -1.018 55.275 56.287 0.010 0.000 1.071 187 K CB 0.533 33.042 32.500 0.014 0.000 0.899 187 K HN 0.167 nan 8.250 nan 0.000 0.473 188 P HA -0.078 nan 4.420 nan 0.000 0.270 188 P C 0.352 177.655 177.300 0.004 0.000 1.223 188 P CA 0.006 63.108 63.100 0.004 0.000 0.785 188 P CB 0.777 32.480 31.700 0.005 0.000 0.923 189 A N 2.611 125.432 122.820 0.002 0.000 1.903 189 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 189 A C 2.289 179.875 177.584 0.002 0.000 1.191 189 A CA 2.776 54.814 52.037 0.001 0.000 0.638 189 A CB -1.716 17.284 19.000 -0.000 0.000 0.823 189 A HN 0.613 nan 8.150 nan 0.000 0.451 190 A N -0.814 122.008 122.820 0.003 0.000 1.933 190 A HA -0.029 4.291 4.320 -0.000 0.000 0.218 190 A C 2.222 179.810 177.584 0.007 0.000 1.175 190 A CA 1.473 53.512 52.037 0.003 0.000 0.628 190 A CB -0.514 18.488 19.000 0.003 0.000 0.814 190 A HN 0.525 nan 8.150 nan 0.000 0.444 191 L N -0.335 120.895 121.223 0.011 0.000 2.005 191 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 191 L C 3.032 179.914 176.870 0.019 0.000 1.072 191 L CA 2.357 57.208 54.840 0.018 0.000 0.744 191 L CB -0.666 41.405 42.059 0.020 0.000 0.895 191 L HN 0.617 nan 8.230 nan 0.000 0.433 192 T N -1.550 113.012 114.554 0.015 0.000 2.881 192 T HA -0.137 4.212 4.350 -0.000 0.000 0.270 192 T C 1.761 176.468 174.700 0.012 0.000 1.068 192 T CA 1.246 63.354 62.100 0.015 0.000 1.131 192 T CB -0.132 68.741 68.868 0.008 0.000 0.871 192 T HN 0.418 nan 8.240 nan 0.000 0.479 193 A N 1.476 124.300 122.820 0.006 0.000 1.855 193 A HA 0.364 4.684 4.320 -0.000 0.000 0.215 193 A C 2.880 180.463 177.584 -0.003 0.000 1.191 193 A CA 1.915 53.952 52.037 -0.001 0.000 0.613 193 A CB -1.510 17.488 19.000 -0.005 0.000 0.829 193 A HN 0.795 nan 8.150 nan 0.000 0.442 194 A N -0.297 122.524 122.820 0.002 0.000 1.902 194 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 194 A C 2.428 180.020 177.584 0.012 0.000 1.181 194 A CA 2.595 54.631 52.037 -0.001 0.000 0.623 194 A CB -1.391 17.614 19.000 0.010 0.000 0.818 194 A HN 0.737 nan 8.150 nan 0.000 0.443 195 T N -2.809 111.765 114.554 0.034 0.000 2.904 195 T HA 0.079 4.429 4.350 -0.000 0.000 0.267 195 T C 1.892 176.624 174.700 0.054 0.000 1.059 195 T CA 1.373 63.511 62.100 0.062 0.000 1.137 195 T CB -0.760 68.152 68.868 0.073 0.000 0.879 195 T HN 0.392 nan 8.240 nan 0.000 0.467 196 G N 1.600 110.418 108.800 0.031 0.000 2.418 196 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.217 196 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.217 196 G C 1.610 176.513 174.900 0.004 0.000 1.158 196 G CA 0.841 45.956 45.100 0.025 0.000 0.771 196 G HN 0.304 nan 8.290 nan 0.000 0.545 197 M N 0.905 120.493 119.600 -0.021 0.000 2.175 197 M HA -0.013 4.467 4.480 -0.000 0.000 0.264 197 M C 2.027 178.265 176.300 -0.102 0.000 1.063 197 M CA 0.978 56.244 55.300 -0.056 0.000 1.119 197 M CB -0.984 31.576 32.600 -0.066 0.000 1.377 197 M HN 0.178 nan 8.290 nan 0.000 0.415 198 D N 0.508 120.847 120.400 -0.101 0.000 2.104 198 D HA -0.113 4.527 4.640 -0.000 0.000 0.194 198 D C 1.875 178.005 176.300 -0.285 0.000 0.994 198 D CA 1.863 55.746 54.000 -0.195 0.000 0.830 198 D CB 0.095 40.893 40.800 -0.003 0.000 0.959 198 D HN 0.285 nan 8.370 nan 0.000 0.452 199 A N 0.597 123.414 122.820 -0.006 0.000 1.930 199 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 199 A C 2.486 180.114 177.584 0.073 0.000 1.175 199 A CA 0.934 53.068 52.037 0.162 0.000 0.627 199 A CB -0.803 18.295 19.000 0.164 0.000 0.815 199 A HN 0.406 nan 8.150 nan 0.000 0.443 200 L N -0.390 120.832 121.223 -0.002 0.000 2.046 200 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 200 L C 2.532 179.385 176.870 -0.027 0.000 1.077 200 L CA 2.237 57.071 54.840 -0.011 0.000 0.747 200 L CB -0.655 41.386 42.059 -0.029 0.000 0.896 200 L HN 0.408 nan 8.230 nan 0.000 0.432 201 T N -1.766 112.729 114.554 -0.098 0.000 2.821 201 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 201 T C 1.517 176.193 174.700 -0.039 0.000 1.046 201 T CA 1.438 63.479 62.100 -0.100 0.000 1.139 201 T CB -0.408 68.340 68.868 -0.199 0.000 0.871 201 T HN 0.545 nan 8.240 nan 0.000 0.454 202 H N 1.010 120.097 119.070 0.027 0.000 2.321 202 H HA 0.094 4.650 4.556 -0.000 0.000 0.300 202 H C 2.605 177.972 175.328 0.065 0.000 1.087 202 H CA 1.089 57.104 56.048 -0.054 0.000 1.319 202 H CB -0.198 29.511 29.762 -0.087 0.000 1.379 202 H HN 0.372 nan 8.280 nan 0.000 0.501 203 A N 0.802 123.733 122.820 0.185 0.000 1.865 203 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 203 A C 2.624 180.257 177.584 0.082 0.000 1.191 203 A CA 2.113 54.221 52.037 0.117 0.000 0.623 203 A CB -1.174 17.858 19.000 0.052 0.000 0.826 203 A HN 0.366 nan 8.150 nan 0.000 0.444 204 V N -1.120 118.817 119.914 0.039 0.000 2.343 204 V HA -0.228 3.891 4.120 -0.000 0.000 0.247 204 V C 1.918 178.039 176.094 0.045 0.000 1.051 204 V CA 2.608 64.917 62.300 0.015 0.000 1.036 204 V CB -0.919 30.886 31.823 -0.029 0.000 0.654 204 V HN 0.620 nan 8.190 nan 0.000 0.451 205 E N 1.008 121.250 120.200 0.069 0.000 2.110 205 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 205 E C 2.387 179.044 176.600 0.095 0.000 0.988 205 E CA 1.379 57.827 56.400 0.079 0.000 0.804 205 E CB -0.374 29.385 29.700 0.098 0.000 0.745 205 E HN 0.759 nan 8.360 nan 0.000 0.458 206 A N 0.604 123.510 122.820 0.143 0.000 2.015 206 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 206 A C 1.935 179.602 177.584 0.138 0.000 1.163 206 A CA 0.929 53.063 52.037 0.162 0.000 0.646 206 A CB -0.506 18.627 19.000 0.222 0.000 0.806 206 A HN 0.309 nan 8.150 nan 0.000 0.448 207 Y N 0.965 121.250 120.300 -0.025 0.000 2.263 207 Y HA -0.035 4.515 4.550 -0.000 0.000 0.292 207 Y C 1.777 177.618 175.900 -0.099 0.000 1.130 207 Y CA 1.319 59.375 58.100 -0.074 0.000 1.179 207 Y CB -0.043 38.348 38.460 -0.115 0.000 0.998 207 Y HN 0.430 nan 8.280 nan 0.000 0.532 208 I N -2.268 118.226 120.570 -0.126 0.000 3.956 208 I HA 0.246 4.416 4.170 -0.000 0.000 0.333 208 I C 0.908 176.963 176.117 -0.103 0.000 1.302 208 I CA -0.080 61.105 61.300 -0.193 0.000 1.122 208 I CB -0.261 37.633 38.000 -0.176 0.000 1.013 208 I HN 0.005 nan 8.210 nan 0.000 0.405 209 S N 1.905 117.573 115.700 -0.054 0.000 2.568 209 S HA 0.099 4.569 4.470 -0.000 0.000 0.282 209 S C 1.275 175.855 174.600 -0.033 0.000 1.338 209 S CA -0.250 57.939 58.200 -0.018 0.000 1.045 209 S CB 0.731 63.955 63.200 0.040 0.000 0.873 209 S HN 0.427 nan 8.310 nan 0.000 0.516 210 K N 2.141 122.522 120.400 -0.031 0.000 2.281 210 K HA -0.100 4.220 4.320 -0.000 0.000 0.203 210 K C 0.233 176.867 176.600 0.058 0.000 1.046 210 K CA 1.285 57.559 56.287 -0.021 0.000 0.938 210 K CB -0.157 32.300 32.500 -0.072 0.000 0.737 210 K HN 0.587 nan 8.250 nan 0.000 0.458 211 D N 0.345 120.798 120.400 0.087 0.000 2.363 211 D HA 0.106 4.745 4.640 -0.000 0.000 0.214 211 D C 0.155 176.484 176.300 0.049 0.000 1.093 211 D CA 0.023 54.127 54.000 0.173 0.000 0.837 211 D CB 0.236 41.161 40.800 0.209 0.000 0.948 211 D HN 0.118 nan 8.370 nan 0.000 0.507 212 A N 1.791 124.593 122.820 -0.029 0.000 2.483 212 A HA 0.314 4.634 4.320 -0.000 0.000 0.238 212 A C 0.709 178.128 177.584 -0.275 0.000 1.070 212 A CA -0.028 51.935 52.037 -0.123 0.000 0.770 212 A CB 0.176 19.094 19.000 -0.135 0.000 1.008 212 A HN 0.351 nan 8.150 nan 0.000 0.497 213 N N 1.095 119.588 118.700 -0.346 0.000 2.732 213 N HA 0.360 5.100 4.740 -0.000 0.000 0.259 213 N C -2.894 172.478 175.510 -0.230 0.000 1.402 213 N CA -1.730 51.062 53.050 -0.430 0.000 0.829 213 N CB 1.314 39.219 38.487 -0.971 0.000 1.495 213 N HN 0.096 nan 8.380 nan 0.000 0.511 214 P HA -0.167 nan 4.420 nan 0.000 0.216 214 P C 1.605 178.841 177.300 -0.106 0.000 1.154 214 P CA 1.057 64.098 63.100 -0.098 0.000 0.865 214 P CB 0.267 31.918 31.700 -0.081 0.000 0.789 215 V N -1.184 118.629 119.914 -0.168 0.000 2.358 215 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 215 V C 2.479 178.485 176.094 -0.146 0.000 1.047 215 V CA 2.428 64.597 62.300 -0.218 0.000 1.035 215 V CB -1.614 29.989 31.823 -0.367 0.000 0.658 215 V HN 0.189 nan 8.190 nan 0.000 0.452 216 T N -0.547 113.955 114.554 -0.086 0.000 2.746 216 T HA -0.181 4.169 4.350 -0.000 0.000 0.267 216 T C 1.633 176.372 174.700 0.064 0.000 1.039 216 T CA 1.641 63.769 62.100 0.046 0.000 1.142 216 T CB -0.350 68.525 68.868 0.012 0.000 0.866 216 T HN 0.475 nan 8.240 nan 0.000 0.444 217 D N 1.093 121.524 120.400 0.053 0.000 2.178 217 D HA -0.010 4.630 4.640 -0.000 0.000 0.201 217 D C 2.253 178.592 176.300 0.066 0.000 0.980 217 D CA 1.047 55.147 54.000 0.167 0.000 0.842 217 D CB -0.496 40.433 40.800 0.214 0.000 0.948 217 D HN 0.415 nan 8.370 nan 0.000 0.472 218 A N 1.256 124.082 122.820 0.011 0.000 1.869 218 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 218 A C 2.351 179.923 177.584 -0.020 0.000 1.203 218 A CA 2.923 54.947 52.037 -0.021 0.000 0.638 218 A CB -1.001 17.971 19.000 -0.046 0.000 0.831 218 A HN 0.270 nan 8.150 nan 0.000 0.450 219 A N -0.757 122.070 122.820 0.012 0.000 1.930 219 A HA 0.233 4.553 4.320 -0.000 0.000 0.217 219 A C 2.504 180.090 177.584 0.003 0.000 1.175 219 A CA 2.050 54.098 52.037 0.018 0.000 0.627 219 A CB -0.978 18.060 19.000 0.064 0.000 0.815 219 A HN 1.142 nan 8.150 nan 0.000 0.443 220 A N -0.472 122.356 122.820 0.014 0.000 1.898 220 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 220 A C 2.251 179.737 177.584 -0.162 0.000 1.181 220 A CA 1.778 53.806 52.037 -0.015 0.000 0.620 220 A CB -0.526 18.516 19.000 0.070 0.000 0.819 220 A HN 0.522 nan 8.150 nan 0.000 0.442 221 M N -1.455 117.993 119.600 -0.253 0.000 2.086 221 M HA -0.205 4.275 4.480 -0.000 0.000 0.261 221 M C 2.471 178.656 176.300 -0.192 0.000 1.067 221 M CA 2.076 57.170 55.300 -0.343 0.000 1.116 221 M CB -0.313 32.097 32.600 -0.316 0.000 1.348 221 M HN 0.522 nan 8.290 nan 0.000 0.407 222 Q N 0.467 120.194 119.800 -0.122 0.000 2.170 222 Q HA -0.095 4.245 4.340 -0.000 0.000 0.203 222 Q C 1.857 177.817 176.000 -0.067 0.000 0.976 222 Q CA 2.003 57.753 55.803 -0.089 0.000 0.858 222 Q CB -0.200 28.497 28.738 -0.068 0.000 0.907 222 Q HN 0.489 nan 8.270 nan 0.000 0.433 223 A N 0.055 122.844 122.820 -0.051 0.000 1.898 223 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 223 A C 2.042 179.606 177.584 -0.034 0.000 1.181 223 A CA 1.365 53.392 52.037 -0.016 0.000 0.620 223 A CB -0.621 18.392 19.000 0.022 0.000 0.819 223 A HN 0.469 nan 8.150 nan 0.000 0.442 224 I N -0.992 119.532 120.570 -0.077 0.000 2.226 224 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 224 I C 2.680 178.751 176.117 -0.077 0.000 1.100 224 I CA 1.743 62.990 61.300 -0.088 0.000 1.374 224 I CB -0.303 37.604 38.000 -0.155 0.000 1.057 224 I HN 0.352 nan 8.210 nan 0.000 0.413 225 R N 1.297 121.742 120.500 -0.092 0.000 2.070 225 R HA -0.155 4.185 4.340 -0.000 0.000 0.233 225 R C 2.347 178.608 176.300 -0.065 0.000 1.137 225 R CA 1.551 57.602 56.100 -0.082 0.000 0.945 225 R CB -0.263 29.980 30.300 -0.094 0.000 0.845 225 R HN 0.270 nan 8.270 nan 0.000 0.430 226 L N 0.251 121.438 121.223 -0.059 0.000 2.046 226 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 226 L C 2.427 179.297 176.870 0.001 0.000 1.077 226 L CA 1.259 56.074 54.840 -0.041 0.000 0.747 226 L CB -0.312 41.740 42.059 -0.012 0.000 0.896 226 L HN 0.295 nan 8.230 nan 0.000 0.432 227 I N -0.235 120.336 120.570 0.001 0.000 2.226 227 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 227 I C 2.715 178.833 176.117 0.002 0.000 1.100 227 I CA 1.160 62.465 61.300 0.010 0.000 1.374 227 I CB -0.422 37.581 38.000 0.006 0.000 1.057 227 I HN 0.193 nan 8.210 nan 0.000 0.413 228 A N 0.509 123.321 122.820 -0.013 0.000 2.019 228 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 228 A C 2.289 179.868 177.584 -0.007 0.000 1.164 228 A CA 1.355 53.383 52.037 -0.015 0.000 0.644 228 A CB -0.433 18.550 19.000 -0.027 0.000 0.805 228 A HN 0.359 nan 8.150 nan 0.000 0.449 229 R N -1.219 119.278 120.500 -0.005 0.000 2.312 229 R HA 0.179 4.519 4.340 -0.000 0.000 0.205 229 R C 0.679 177.005 176.300 0.043 0.000 0.904 229 R CA 0.517 56.620 56.100 0.006 0.000 1.052 229 R CB 0.198 30.485 30.300 -0.021 0.000 1.014 229 R HN 0.490 nan 8.270 nan 0.000 0.503 230 N N -0.901 117.830 118.700 0.052 0.000 2.149 230 N HA -0.027 4.713 4.740 -0.000 0.000 0.229 230 N C 1.088 176.623 175.510 0.043 0.000 1.284 230 N CA 0.036 53.134 53.050 0.080 0.000 0.864 230 N CB 0.430 39.013 38.487 0.161 0.000 1.169 230 N HN -0.006 nan 8.380 nan 0.000 0.478 231 L N 2.654 123.893 121.223 0.027 0.000 2.017 231 L HA 0.016 4.356 4.340 -0.000 0.000 0.208 231 L C 2.318 179.193 176.870 0.009 0.000 1.073 231 L CA 1.709 56.558 54.840 0.014 0.000 0.745 231 L CB -0.448 41.616 42.059 0.008 0.000 0.894 231 L HN -0.014 nan 8.230 nan 0.000 0.432 232 R N -1.138 119.367 120.500 0.008 0.000 2.103 232 R HA -0.232 4.108 4.340 -0.000 0.000 0.242 232 R C 2.233 178.537 176.300 0.006 0.000 1.142 232 R CA 1.966 58.069 56.100 0.005 0.000 0.960 232 R CB -0.204 30.099 30.300 0.005 0.000 0.858 232 R HN 0.459 nan 8.270 nan 0.000 0.439 233 Q N -0.571 119.236 119.800 0.011 0.000 2.079 233 Q HA -0.029 4.311 4.340 -0.000 0.000 0.200 233 Q C 2.001 178.001 176.000 0.001 0.000 0.974 233 Q CA 1.697 57.506 55.803 0.009 0.000 0.840 233 Q CB -0.111 28.639 28.738 0.019 0.000 0.898 233 Q HN 0.357 nan 8.270 nan 0.000 0.430 234 A N 0.272 123.092 122.820 -0.001 0.000 1.969 234 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 234 A C 2.181 179.761 177.584 -0.007 0.000 1.169 234 A CA 1.546 53.578 52.037 -0.010 0.000 0.635 234 A CB -0.767 18.227 19.000 -0.011 0.000 0.810 234 A HN 0.335 nan 8.150 nan 0.000 0.445 235 V N -3.316 116.597 119.914 -0.002 0.000 2.951 235 V HA 0.222 4.342 4.120 -0.000 0.000 0.255 235 V C 2.264 178.356 176.094 -0.002 0.000 1.088 235 V CA 1.485 63.784 62.300 -0.002 0.000 1.109 235 V CB -0.727 31.095 31.823 -0.001 0.000 0.724 235 V HN 0.436 nan 8.190 nan 0.000 0.471 236 A N 0.254 123.073 122.820 -0.002 0.000 1.930 236 A HA 0.334 4.654 4.320 -0.000 0.000 0.215 236 A C 1.152 178.734 177.584 -0.003 0.000 1.176 236 A CA 1.398 53.434 52.037 -0.002 0.000 0.632 236 A CB -0.209 18.791 19.000 -0.001 0.000 0.819 236 A HN 0.596 nan 8.150 nan 0.000 0.445 237 L N -0.906 120.314 121.223 -0.006 0.000 2.471 237 L HA 0.605 4.944 4.340 -0.000 0.000 0.263 237 L C 1.038 177.901 176.870 -0.012 0.000 0.985 237 L CA 0.254 55.089 54.840 -0.008 0.000 0.868 237 L CB 1.124 43.178 42.059 -0.009 0.000 1.203 237 L HN 0.135 nan 8.230 nan 0.000 0.429 238 G N 1.259 110.053 108.800 -0.010 0.000 2.448 238 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.219 238 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.219 238 G C 1.124 176.013 174.900 -0.018 0.000 1.127 238 G CA 0.959 46.052 45.100 -0.012 0.000 0.766 238 G HN 0.701 nan 8.290 nan 0.000 0.552 239 S N 0.030 115.720 115.700 -0.016 0.000 2.593 239 S HA 0.063 4.533 4.470 -0.000 0.000 0.217 239 S C 0.999 175.583 174.600 -0.027 0.000 0.966 239 S CA -0.201 57.988 58.200 -0.018 0.000 0.914 239 S CB -0.163 63.030 63.200 -0.012 0.000 0.776 239 S HN 0.205 nan 8.310 nan 0.000 0.523 240 N N 2.236 120.917 118.700 -0.031 0.000 2.406 240 N HA 0.117 4.857 4.740 -0.000 0.000 0.269 240 N C 0.607 176.073 175.510 -0.073 0.000 1.210 240 N CA -0.168 52.856 53.050 -0.043 0.000 0.966 240 N CB 0.094 38.560 38.487 -0.035 0.000 1.293 240 N HN 0.450 nan 8.380 nan 0.000 0.491 241 L N 2.978 124.155 121.223 -0.078 0.000 2.046 241 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 241 L C 2.283 179.036 176.870 -0.195 0.000 1.077 241 L CA 1.410 56.186 54.840 -0.105 0.000 0.747 241 L CB -0.154 41.862 42.059 -0.072 0.000 0.896 241 L HN 0.669 nan 8.230 nan 0.000 0.432 242 Q N -0.561 119.107 119.800 -0.220 0.000 2.061 242 Q HA -0.263 4.077 4.340 -0.000 0.000 0.204 242 Q C 2.139 177.797 176.000 -0.569 0.000 0.984 242 Q CA 1.919 57.468 55.803 -0.423 0.000 0.846 242 Q CB -0.171 28.415 28.738 -0.253 0.000 0.902 242 Q HN 0.676 nan 8.270 nan 0.000 0.421 243 A N 0.421 123.087 122.820 -0.257 0.000 1.930 243 A HA -0.170 4.149 4.320 -0.000 0.000 0.217 243 A C 2.041 179.529 177.584 -0.160 0.000 1.175 243 A CA 1.392 53.347 52.037 -0.136 0.000 0.627 243 A CB -0.388 18.586 19.000 -0.044 0.000 0.815 243 A HN 0.218 nan 8.150 nan 0.000 0.443 244 R N 0.154 120.547 120.500 -0.178 0.000 2.081 244 R HA -0.062 4.278 4.340 -0.000 0.000 0.235 244 R C 2.060 178.203 176.300 -0.261 0.000 1.131 244 R CA 1.758 57.762 56.100 -0.159 0.000 0.960 244 R CB -0.477 29.754 30.300 -0.115 0.000 0.856 244 R HN 0.727 nan 8.270 nan 0.000 0.436 245 E N -1.124 118.836 120.200 -0.401 0.000 2.038 245 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 245 E C 1.775 177.846 176.600 -0.881 0.000 1.000 245 E CA 1.597 57.596 56.400 -0.669 0.000 0.803 245 E CB -0.234 29.099 29.700 -0.613 0.000 0.750 245 E HN 0.359 nan 8.360 nan 0.000 0.448 246 Y N -0.296 119.762 120.300 -0.404 0.000 2.293 246 Y HA -0.108 4.442 4.550 -0.000 0.000 0.291 246 Y C 2.231 178.022 175.900 -0.181 0.000 1.137 246 Y CA 0.558 58.514 58.100 -0.241 0.000 1.202 246 Y CB -0.413 38.012 38.460 -0.059 0.000 0.990 246 Y HN 0.071 nan 8.280 nan 0.000 0.537 247 M N -0.258 119.323 119.600 -0.031 0.000 2.159 247 M HA -0.139 4.341 4.480 -0.000 0.000 0.263 247 M C 2.369 178.646 176.300 -0.039 0.000 1.063 247 M CA 1.534 56.823 55.300 -0.019 0.000 1.110 247 M CB -1.462 31.125 32.600 -0.022 0.000 1.374 247 M HN 0.294 nan 8.290 nan 0.000 0.411 248 A N -0.891 121.842 122.820 -0.144 0.000 1.897 248 A HA -0.150 4.170 4.320 -0.000 0.000 0.215 248 A C 1.851 179.444 177.584 0.015 0.000 1.181 248 A CA 1.171 53.158 52.037 -0.084 0.000 0.620 248 A CB -0.812 18.111 19.000 -0.129 0.000 0.821 248 A HN 0.430 nan 8.150 nan 0.000 0.443 249 Y N -0.051 120.237 120.300 -0.019 0.000 2.263 249 Y HA 0.079 4.628 4.550 -0.000 0.000 0.292 249 Y C 2.883 178.741 175.900 -0.069 0.000 1.130 249 Y CA -0.063 57.962 58.100 -0.126 0.000 1.179 249 Y CB -1.375 37.000 38.460 -0.143 0.000 0.998 249 Y HN 0.305 nan 8.280 nan 0.000 0.532 250 A N -0.191 122.701 122.820 0.121 0.000 1.859 250 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 250 A C 2.624 180.261 177.584 0.087 0.000 1.198 250 A CA 2.529 54.614 52.037 0.080 0.000 0.629 250 A CB -1.371 17.667 19.000 0.064 0.000 0.830 250 A HN 0.401 nan 8.150 nan 0.000 0.446 251 S N -0.825 114.933 115.700 0.096 0.000 2.370 251 S HA -0.175 4.295 4.470 -0.000 0.000 0.226 251 S C 1.967 176.640 174.600 0.122 0.000 1.033 251 S CA 1.674 59.953 58.200 0.131 0.000 1.011 251 S CB -0.552 62.725 63.200 0.127 0.000 0.852 251 S HN 0.575 nan 8.310 nan 0.000 0.457 252 L N 1.376 122.651 121.223 0.088 0.000 2.017 252 L HA 0.061 4.401 4.340 -0.000 0.000 0.208 252 L C 2.185 179.074 176.870 0.032 0.000 1.073 252 L CA 1.812 56.684 54.840 0.053 0.000 0.745 252 L CB -0.720 41.353 42.059 0.023 0.000 0.894 252 L HN 0.403 nan 8.230 nan 0.000 0.432 253 L N -0.409 120.830 121.223 0.027 0.000 2.083 253 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 253 L C 2.696 179.608 176.870 0.069 0.000 1.083 253 L CA 1.175 56.030 54.840 0.026 0.000 0.752 253 L CB -0.921 41.144 42.059 0.009 0.000 0.899 253 L HN 0.401 nan 8.230 nan 0.000 0.433 254 A N 0.185 123.074 122.820 0.115 0.000 1.933 254 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 254 A C 2.408 180.156 177.584 0.275 0.000 1.175 254 A CA 1.780 53.940 52.037 0.204 0.000 0.628 254 A CB -1.230 17.923 19.000 0.256 0.000 0.814 254 A HN 0.444 nan 8.150 nan 0.000 0.444 255 G N -0.852 108.047 108.800 0.165 0.000 2.402 255 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.216 255 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.216 255 G C 1.618 176.372 174.900 -0.243 0.000 1.162 255 G CA 1.096 46.181 45.100 -0.025 0.000 0.777 255 G HN 0.453 nan 8.290 nan 0.000 0.539 256 M N 0.761 120.295 119.600 -0.110 0.000 2.213 256 M HA 0.041 4.520 4.480 -0.000 0.000 0.263 256 M C 2.903 179.149 176.300 -0.091 0.000 1.062 256 M CA 1.237 56.455 55.300 -0.137 0.000 1.105 256 M CB -0.080 32.509 32.600 -0.018 0.000 1.385 256 M HN 0.336 nan 8.290 nan 0.000 0.417 257 A N 0.537 123.368 122.820 0.019 0.000 1.832 257 A HA -0.152 4.168 4.320 -0.000 0.000 0.214 257 A C 1.905 179.535 177.584 0.075 0.000 1.204 257 A CA 1.544 53.636 52.037 0.092 0.000 0.606 257 A CB -1.058 18.027 19.000 0.143 0.000 0.849 257 A HN 0.623 nan 8.150 nan 0.000 0.445 258 F N 0.781 120.742 119.950 0.018 0.000 2.325 258 F HA -0.043 4.484 4.527 -0.000 0.000 0.299 258 F C 1.686 177.499 175.800 0.022 0.000 1.090 258 F CA 1.244 59.254 58.000 0.018 0.000 1.392 258 F CB -0.680 38.321 39.000 0.002 0.000 1.053 258 F HN 0.305 nan 8.300 nan 0.000 0.521 259 N N 0.967 119.160 118.700 -0.845 0.000 2.258 259 N HA -0.252 4.487 4.740 -0.000 0.000 0.187 259 N C 0.666 176.058 175.510 -0.196 0.000 1.012 259 N CA 1.817 54.527 53.050 -0.567 0.000 0.870 259 N CB -0.265 37.891 38.487 -0.551 0.000 0.977 259 N HN 0.586 nan 8.380 nan 0.000 0.434 260 N N -1.224 117.395 118.700 -0.136 0.000 2.257 260 N HA 0.191 4.931 4.740 -0.000 0.000 0.200 260 N C 0.911 176.469 175.510 0.079 0.000 1.163 260 N CA 0.159 53.192 53.050 -0.028 0.000 0.891 260 N CB 0.573 39.017 38.487 -0.072 0.000 1.067 260 N HN 0.113 nan 8.380 nan 0.000 0.497 261 A N 0.279 123.153 122.820 0.091 0.000 2.229 261 A HA 0.256 4.576 4.320 -0.000 0.000 0.211 261 A C 0.104 177.782 177.584 0.157 0.000 1.193 261 A CA -0.061 52.042 52.037 0.111 0.000 0.879 261 A CB 0.127 19.183 19.000 0.092 0.000 0.911 261 A HN 0.163 nan 8.150 nan 0.000 0.492 262 N N -1.851 116.972 118.700 0.205 0.000 6.841 262 N HA -0.148 4.592 4.740 -0.000 0.000 0.420 262 N C -0.465 175.185 175.510 0.232 0.000 0.944 262 N CA 1.284 54.487 53.050 0.255 0.000 1.444 262 N CB -0.815 37.808 38.487 0.226 0.000 0.807 262 N HN 0.274 nan 8.380 nan 0.000 0.332 263 L N -0.905 120.427 121.223 0.181 0.000 2.670 263 L HA 0.885 5.225 4.340 -0.000 0.000 0.251 263 L C 1.539 178.484 176.870 0.124 0.000 1.548 263 L CA -0.086 54.822 54.840 0.112 0.000 1.643 263 L CB 0.811 42.851 42.059 -0.031 0.000 2.174 263 L HN 0.837 nan 8.230 nan 0.000 0.585 264 G N -2.431 106.453 108.800 0.140 0.000 2.871 264 G HA2 0.219 4.178 3.960 -0.000 0.000 0.282 264 G HA3 0.219 4.178 3.960 -0.000 0.000 0.282 264 G C -0.503 174.558 174.900 0.269 0.000 1.212 264 G CA -0.197 44.995 45.100 0.153 0.000 0.812 264 G HN 0.236 nan 8.290 nan 0.000 0.547 265 Y N 0.296 120.632 120.300 0.061 0.000 2.333 265 Y HA -0.054 4.496 4.550 -0.000 0.000 0.290 265 Y C 3.108 178.971 175.900 -0.063 0.000 1.144 265 Y CA 0.855 58.957 58.100 0.003 0.000 1.228 265 Y CB -0.871 37.576 38.460 -0.021 0.000 0.985 265 Y HN 0.067 nan 8.280 nan 0.000 0.542 266 V N -0.518 119.457 119.914 0.103 0.000 2.255 266 V HA -0.345 3.775 4.120 -0.000 0.000 0.247 266 V C 2.088 178.075 176.094 -0.178 0.000 1.051 266 V CA 2.440 64.701 62.300 -0.066 0.000 1.018 266 V CB -0.870 30.903 31.823 -0.083 0.000 0.641 266 V HN 0.322 nan 8.190 nan 0.000 0.445 267 H N 0.057 119.033 119.070 -0.157 0.000 2.357 267 H HA 0.015 4.571 4.556 -0.000 0.000 0.301 267 H C 2.277 177.413 175.328 -0.320 0.000 1.082 267 H CA 1.639 57.491 56.048 -0.326 0.000 1.342 267 H CB -0.480 29.148 29.762 -0.223 0.000 1.389 267 H HN 0.424 nan 8.280 nan 0.000 0.511 268 A N 0.425 123.288 122.820 0.072 0.000 1.917 268 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 268 A C 2.277 179.883 177.584 0.036 0.000 1.182 268 A CA 2.049 54.155 52.037 0.115 0.000 0.633 268 A CB -0.558 18.513 19.000 0.119 0.000 0.819 268 A HN 0.361 nan 8.150 nan 0.000 0.448 269 M N -1.140 118.420 119.600 -0.066 0.000 2.193 269 M HA 0.008 4.488 4.480 -0.000 0.000 0.265 269 M C 2.530 178.861 176.300 0.051 0.000 1.071 269 M CA 1.120 56.387 55.300 -0.056 0.000 1.140 269 M CB -0.262 32.113 32.600 -0.375 0.000 1.369 269 M HN 0.436 nan 8.290 nan 0.000 0.423 270 A N -0.317 122.431 122.820 -0.120 0.000 1.972 270 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 270 A C 1.621 179.202 177.584 -0.004 0.000 1.169 270 A CA 1.635 53.582 52.037 -0.150 0.000 0.635 270 A CB -1.294 17.430 19.000 -0.460 0.000 0.810 270 A HN 0.573 nan 8.150 nan 0.000 0.446 271 H N -0.845 118.287 119.070 0.102 0.000 2.421 271 H HA -0.111 4.445 4.556 -0.000 0.000 0.298 271 H C 2.134 177.545 175.328 0.139 0.000 1.087 271 H CA 1.164 57.305 56.048 0.155 0.000 1.330 271 H CB 0.200 30.059 29.762 0.163 0.000 1.388 271 H HN 0.443 nan 8.280 nan 0.000 0.526 272 Q N 0.452 120.407 119.800 0.259 0.000 2.187 272 Q HA -0.029 4.311 4.340 -0.000 0.000 0.199 272 Q C 2.440 178.554 176.000 0.191 0.000 0.957 272 Q CA 0.627 56.554 55.803 0.207 0.000 0.857 272 Q CB -0.155 28.709 28.738 0.209 0.000 0.929 272 Q HN 0.515 nan 8.270 nan 0.000 0.453 273 L N -0.067 121.308 121.223 0.253 0.000 2.093 273 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 273 L C 2.293 179.316 176.870 0.254 0.000 1.085 273 L CA 1.246 56.272 54.840 0.311 0.000 0.755 273 L CB -0.791 41.452 42.059 0.306 0.000 0.904 273 L HN 0.269 nan 8.230 nan 0.000 0.435 274 G N -0.320 108.604 108.800 0.206 0.000 2.402 274 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.216 274 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.216 274 G C 1.614 176.594 174.900 0.133 0.000 1.162 274 G CA 0.657 45.869 45.100 0.187 0.000 0.777 274 G HN 0.469 nan 8.290 nan 0.000 0.539 275 G N 0.353 109.226 108.800 0.123 0.000 2.450 275 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.220 275 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.220 275 G C 1.654 176.550 174.900 -0.006 0.000 1.130 275 G CA 0.751 45.895 45.100 0.074 0.000 0.760 275 G HN 0.440 nan 8.290 nan 0.000 0.557 276 L N -2.301 118.859 121.223 -0.104 0.000 2.609 276 L HA 0.320 4.660 4.340 -0.000 0.000 0.230 276 L C 1.359 177.957 176.870 -0.454 0.000 1.064 276 L CA 0.146 54.772 54.840 -0.356 0.000 0.873 276 L CB 0.569 42.261 42.059 -0.610 0.000 1.139 276 L HN 0.157 nan 8.230 nan 0.000 0.490 277 Y N -1.373 118.959 120.300 0.053 0.000 2.500 277 Y HA 0.162 4.712 4.550 -0.000 0.000 0.246 277 Y C 0.212 176.137 175.900 0.042 0.000 1.146 277 Y CA -1.188 56.936 58.100 0.041 0.000 1.230 277 Y CB 0.128 38.613 38.460 0.043 0.000 1.214 277 Y HN 0.029 nan 8.280 nan 0.000 0.526 278 D N -0.159 120.330 120.400 0.149 0.000 2.882 278 D HA -0.279 4.361 4.640 -0.000 0.000 0.229 278 D C 0.391 176.767 176.300 0.127 0.000 1.167 278 D CA 0.822 54.891 54.000 0.116 0.000 0.759 278 D CB -1.282 39.568 40.800 0.084 0.000 1.088 278 D HN 0.419 nan 8.370 nan 0.000 0.425 279 M N 0.620 120.318 119.600 0.163 0.000 2.248 279 M HA 0.129 4.609 4.480 -0.000 0.000 0.345 279 M C -1.984 174.381 176.300 0.109 0.000 1.243 279 M CA -0.728 54.649 55.300 0.128 0.000 1.090 279 M CB 0.573 33.259 32.600 0.143 0.000 1.683 279 M HN -0.306 nan 8.290 nan 0.000 0.450 280 P HA -0.076 nan 4.420 nan 0.000 0.258 280 P C -0.267 177.089 177.300 0.092 0.000 1.172 280 P CA 0.531 63.682 63.100 0.086 0.000 0.762 280 P CB 0.299 32.031 31.700 0.053 0.000 0.764 281 H N 3.521 122.614 119.070 0.039 0.000 2.353 281 H HA -0.177 4.379 4.556 -0.000 0.000 0.298 281 H C 2.079 177.383 175.328 -0.041 0.000 1.103 281 H CA 2.582 58.642 56.048 0.020 0.000 1.293 281 H CB -0.456 29.346 29.762 0.068 0.000 1.372 281 H HN 0.547 nan 8.280 nan 0.000 0.501 282 G N -0.080 108.741 108.800 0.035 0.000 2.459 282 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 282 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 282 G C 1.872 176.705 174.900 -0.111 0.000 1.183 282 G CA 1.984 47.057 45.100 -0.045 0.000 0.776 282 G HN 0.520 nan 8.290 nan 0.000 0.552 283 V N -0.777 119.098 119.914 -0.065 0.000 2.427 283 V HA 0.117 4.237 4.120 -0.000 0.000 0.248 283 V C 2.962 178.999 176.094 -0.095 0.000 1.051 283 V CA 1.799 64.060 62.300 -0.066 0.000 1.048 283 V CB -1.095 30.710 31.823 -0.030 0.000 0.666 283 V HN 0.435 nan 8.190 nan 0.000 0.456 284 A N 1.481 124.230 122.820 -0.118 0.000 1.883 284 A HA -0.294 4.026 4.320 -0.000 0.000 0.217 284 A C 2.050 179.501 177.584 -0.221 0.000 1.186 284 A CA 2.609 54.567 52.037 -0.132 0.000 0.624 284 A CB -1.241 17.679 19.000 -0.134 0.000 0.822 284 A HN 0.721 nan 8.150 nan 0.000 0.444 285 N N -0.021 118.457 118.700 -0.371 0.000 2.069 285 N HA -0.083 4.657 4.740 -0.000 0.000 0.191 285 N C 2.012 177.386 175.510 -0.226 0.000 1.031 285 N CA 1.283 54.096 53.050 -0.396 0.000 0.852 285 N CB -0.312 37.848 38.487 -0.545 0.000 1.018 285 N HN 0.503 nan 8.380 nan 0.000 0.423 286 A N 0.640 123.355 122.820 -0.176 0.000 1.892 286 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 286 A C 2.338 179.871 177.584 -0.084 0.000 1.188 286 A CA 1.538 53.508 52.037 -0.113 0.000 0.631 286 A CB -1.018 17.930 19.000 -0.086 0.000 0.822 286 A HN 0.233 nan 8.150 nan 0.000 0.447 287 V N -1.077 118.795 119.914 -0.070 0.000 2.719 287 V HA -0.070 4.050 4.120 -0.000 0.000 0.252 287 V C 2.119 178.226 176.094 0.022 0.000 1.065 287 V CA 1.647 63.928 62.300 -0.031 0.000 1.086 287 V CB -0.247 31.560 31.823 -0.027 0.000 0.700 287 V HN 0.422 nan 8.190 nan 0.000 0.467 288 L N -0.898 120.309 121.223 -0.027 0.000 2.249 288 L HA 0.118 4.458 4.340 -0.000 0.000 0.207 288 L C 2.087 178.952 176.870 -0.008 0.000 1.090 288 L CA 1.319 56.147 54.840 -0.020 0.000 0.802 288 L CB -0.739 41.241 42.059 -0.132 0.000 0.947 288 L HN 0.240 nan 8.230 nan 0.000 0.453 289 L N 0.511 121.701 121.223 -0.056 0.000 1.991 289 L HA -0.264 4.076 4.340 -0.000 0.000 0.221 289 L C -0.277 176.571 176.870 -0.036 0.000 1.079 289 L CA 2.290 57.102 54.840 -0.048 0.000 0.778 289 L CB -1.387 40.635 42.059 -0.063 0.000 0.893 289 L HN 0.233 nan 8.230 nan 0.000 0.437 290 P HA -0.133 nan 4.420 nan 0.000 0.218 290 P C 0.938 178.112 177.300 -0.209 0.000 1.149 290 P CA 1.590 64.577 63.100 -0.188 0.000 0.817 290 P CB -0.101 31.394 31.700 -0.342 0.000 0.785 291 H N -1.632 117.414 119.070 -0.040 0.000 2.372 291 H HA -0.016 4.540 4.556 -0.000 0.000 0.301 291 H C 1.834 177.151 175.328 -0.019 0.000 1.065 291 H CA 0.809 56.830 56.048 -0.045 0.000 1.364 291 H CB -0.749 28.964 29.762 -0.081 0.000 1.406 291 H HN -0.133 nan 8.280 nan 0.000 0.521 292 V N 0.820 120.785 119.914 0.086 0.000 2.427 292 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 292 V C 2.569 178.759 176.094 0.160 0.000 1.051 292 V CA 1.475 63.841 62.300 0.110 0.000 1.048 292 V CB -0.883 30.981 31.823 0.069 0.000 0.666 292 V HN 0.562 nan 8.190 nan 0.000 0.456 293 A N 0.425 123.316 122.820 0.118 0.000 1.908 293 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 293 A C 2.394 179.897 177.584 -0.136 0.000 1.181 293 A CA 2.276 54.407 52.037 0.157 0.000 0.627 293 A CB -0.571 18.571 19.000 0.236 0.000 0.818 293 A HN 0.525 nan 8.150 nan 0.000 0.445 294 R N -2.006 118.436 120.500 -0.096 0.000 2.073 294 R HA -0.195 4.145 4.340 -0.000 0.000 0.234 294 R C 2.096 178.329 176.300 -0.112 0.000 1.134 294 R CA 1.933 57.941 56.100 -0.152 0.000 0.952 294 R CB -0.595 29.667 30.300 -0.064 0.000 0.850 294 R HN 0.584 nan 8.270 nan 0.000 0.433 295 Y N 1.425 121.660 120.300 -0.109 0.000 2.165 295 Y HA -0.195 4.355 4.550 -0.000 0.000 0.286 295 Y C 1.505 177.342 175.900 -0.105 0.000 1.155 295 Y CA 2.080 60.135 58.100 -0.075 0.000 1.164 295 Y CB -0.228 38.223 38.460 -0.015 0.000 0.978 295 Y HN 0.182 nan 8.280 nan 0.000 0.513 296 N N 0.490 119.123 118.700 -0.112 0.000 2.457 296 N HA -0.110 4.629 4.740 -0.000 0.000 0.180 296 N C 1.908 177.273 175.510 -0.240 0.000 1.050 296 N CA 0.843 53.802 53.050 -0.151 0.000 0.906 296 N CB -0.474 38.090 38.487 0.129 0.000 0.968 296 N HN 0.502 nan 8.380 nan 0.000 0.445 297 L N 1.262 122.154 121.223 -0.552 0.000 2.021 297 L HA -0.197 4.143 4.340 -0.000 0.000 0.215 297 L C 1.860 178.549 176.870 -0.302 0.000 1.074 297 L CA 1.435 55.812 54.840 -0.771 0.000 0.760 297 L CB -0.318 41.317 42.059 -0.706 0.000 0.889 297 L HN 0.196 nan 8.230 nan 0.000 0.433 298 I N -2.886 117.535 120.570 -0.248 0.000 2.756 298 I HA -0.115 4.055 4.170 -0.000 0.000 0.262 298 I C 2.314 178.359 176.117 -0.119 0.000 1.225 298 I CA 1.193 62.395 61.300 -0.164 0.000 1.472 298 I CB -0.712 37.187 38.000 -0.168 0.000 1.094 298 I HN 0.170 nan 8.210 nan 0.000 0.454 299 A N 1.086 123.837 122.820 -0.116 0.000 1.970 299 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 299 A C 1.211 178.784 177.584 -0.019 0.000 1.170 299 A CA 1.189 53.181 52.037 -0.077 0.000 0.645 299 A CB -0.260 18.687 19.000 -0.088 0.000 0.816 299 A HN 0.573 nan 8.150 nan 0.000 0.447 300 N N -1.713 117.018 118.700 0.052 0.000 2.946 300 N HA 0.188 4.928 4.740 -0.000 0.000 0.213 300 N C -2.816 172.806 175.510 0.187 0.000 1.440 300 N CA -0.945 52.152 53.050 0.078 0.000 0.745 300 N CB 0.911 39.416 38.487 0.030 0.000 1.471 300 N HN -0.155 nan 8.380 nan 0.000 0.569 301 P HA -0.058 nan 4.420 nan 0.000 0.216 301 P C 0.852 178.235 177.300 0.139 0.000 1.150 301 P CA 1.162 64.329 63.100 0.112 0.000 0.837 301 P CB 0.669 32.383 31.700 0.023 0.000 0.786 302 E N 0.044 120.291 120.200 0.078 0.000 2.070 302 E HA -0.196 4.153 4.350 -0.000 0.000 0.197 302 E C 1.873 178.517 176.600 0.072 0.000 1.004 302 E CA 1.430 57.863 56.400 0.055 0.000 0.805 302 E CB -0.639 29.070 29.700 0.016 0.000 0.744 302 E HN 0.269 nan 8.360 nan 0.000 0.451 303 K N -0.751 119.674 120.400 0.042 0.000 2.155 303 K HA -0.035 4.285 4.320 -0.000 0.000 0.203 303 K C 1.913 178.535 176.600 0.037 0.000 1.052 303 K CA 0.713 57.002 56.287 0.002 0.000 0.948 303 K CB -0.142 32.184 32.500 -0.290 0.000 0.728 303 K HN 0.118 nan 8.250 nan 0.000 0.448 304 F N 1.101 121.085 119.950 0.057 0.000 2.186 304 F HA -0.136 4.391 4.527 -0.000 0.000 0.299 304 F C 2.445 178.269 175.800 0.040 0.000 1.090 304 F CA 1.019 59.049 58.000 0.050 0.000 1.307 304 F CB -0.338 38.669 39.000 0.012 0.000 1.019 304 F HN 0.016 nan 8.300 nan 0.000 0.489 305 A N -0.001 122.936 122.820 0.195 0.000 1.933 305 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 305 A C 1.966 179.597 177.584 0.079 0.000 1.175 305 A CA 2.071 54.175 52.037 0.111 0.000 0.628 305 A CB -0.752 18.295 19.000 0.079 0.000 0.814 305 A HN 0.267 nan 8.150 nan 0.000 0.444 306 D N 0.118 120.573 120.400 0.091 0.000 2.097 306 D HA -0.129 4.511 4.640 -0.000 0.000 0.195 306 D C 1.862 178.165 176.300 0.005 0.000 0.989 306 D CA 1.296 55.337 54.000 0.068 0.000 0.827 306 D CB -0.408 40.494 40.800 0.170 0.000 0.966 306 D HN 0.531 nan 8.370 nan 0.000 0.456 307 I N 1.398 121.970 120.570 0.005 0.000 2.208 307 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 307 I C 2.543 178.649 176.117 -0.018 0.000 1.097 307 I CA 1.120 62.386 61.300 -0.056 0.000 1.363 307 I CB -0.259 37.698 38.000 -0.072 0.000 1.051 307 I HN -0.078 nan 8.210 nan 0.000 0.413 308 A N 0.295 123.132 122.820 0.029 0.000 1.892 308 A HA -0.314 4.006 4.320 -0.000 0.000 0.218 308 A C 2.317 179.902 177.584 0.001 0.000 1.188 308 A CA 2.271 54.323 52.037 0.025 0.000 0.631 308 A CB -0.759 18.267 19.000 0.044 0.000 0.822 308 A HN 0.512 nan 8.150 nan 0.000 0.447 309 E N -0.942 119.257 120.200 -0.001 0.000 2.110 309 E HA -0.162 4.187 4.350 -0.000 0.000 0.193 309 E C 1.737 178.317 176.600 -0.033 0.000 0.988 309 E CA 0.887 57.279 56.400 -0.013 0.000 0.804 309 E CB -0.109 29.587 29.700 -0.007 0.000 0.745 309 E HN 0.364 nan 8.360 nan 0.000 0.458 310 L N 0.297 121.487 121.223 -0.054 0.000 2.191 310 L HA -0.079 4.261 4.340 -0.000 0.000 0.212 310 L C 1.991 178.822 176.870 -0.064 0.000 1.103 310 L CA 1.558 56.350 54.840 -0.081 0.000 0.769 310 L CB -0.400 41.576 42.059 -0.138 0.000 0.908 310 L HN 0.323 nan 8.230 nan 0.000 0.438 311 M N -1.849 117.724 119.600 -0.046 0.000 2.494 311 M HA 0.215 4.695 4.480 -0.000 0.000 0.232 311 M C 1.225 177.510 176.300 -0.024 0.000 1.137 311 M CA 0.636 55.915 55.300 -0.034 0.000 1.012 311 M CB 0.147 32.732 32.600 -0.025 0.000 1.567 311 M HN 0.366 nan 8.290 nan 0.000 0.486 312 G N 0.290 109.075 108.800 -0.024 0.000 2.157 312 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.239 312 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.239 312 G C -0.145 174.748 174.900 -0.012 0.000 0.982 312 G CA -0.369 44.720 45.100 -0.018 0.000 0.650 312 G HN 0.415 nan 8.290 nan 0.000 0.527 313 E N 0.431 120.626 120.200 -0.009 0.000 2.390 313 E HA 0.245 4.595 4.350 -0.000 0.000 0.261 313 E C 0.109 176.707 176.600 -0.003 0.000 1.076 313 E CA -0.531 55.867 56.400 -0.003 0.000 0.905 313 E CB 0.635 30.336 29.700 0.002 0.000 0.984 313 E HN 0.247 nan 8.360 nan 0.000 0.427 314 N N 2.157 120.856 118.700 -0.001 0.000 2.419 314 N HA 0.093 4.833 4.740 -0.000 0.000 0.264 314 N C -0.162 175.349 175.510 0.002 0.000 1.031 314 N CA -0.224 52.825 53.050 -0.001 0.000 0.951 314 N CB 0.418 38.904 38.487 -0.001 0.000 1.101 314 N HN 0.253 nan 8.380 nan 0.000 0.488 315 I N 2.462 123.034 120.570 0.003 0.000 4.154 315 I HA 0.033 4.203 4.170 -0.000 0.000 0.334 315 I C 1.638 177.758 176.117 0.005 0.000 1.371 315 I CA 0.214 61.518 61.300 0.007 0.000 1.110 315 I CB -1.002 37.004 38.000 0.010 0.000 1.085 315 I HN 0.445 nan 8.210 nan 0.000 0.398 316 T N 1.405 115.960 114.554 0.003 0.000 2.505 316 T HA -0.204 4.146 4.350 -0.000 0.000 0.259 316 T C 1.628 176.329 174.700 0.002 0.000 1.158 316 T CA 2.142 64.243 62.100 0.002 0.000 1.190 316 T CB -0.587 68.281 68.868 0.000 0.000 0.864 316 T HN 0.474 nan 8.240 nan 0.000 0.413 317 G N 0.915 109.716 108.800 0.002 0.000 3.262 317 G HA2 0.437 4.397 3.960 -0.000 0.000 0.228 317 G HA3 0.437 4.397 3.960 -0.000 0.000 0.228 317 G C 0.146 175.048 174.900 0.002 0.000 1.197 317 G CA -0.183 44.918 45.100 0.001 0.000 0.819 317 G HN 0.359 nan 8.290 nan 0.000 0.531 318 L N 1.245 122.470 121.223 0.003 0.000 2.344 318 L HA 0.424 4.763 4.340 -0.000 0.000 0.272 318 L C 0.943 177.816 176.870 0.004 0.000 1.035 318 L CA -0.872 53.971 54.840 0.004 0.000 0.807 318 L CB 1.732 43.794 42.059 0.006 0.000 1.237 318 L HN 0.163 nan 8.230 nan 0.000 0.442 319 S N -0.187 115.515 115.700 0.003 0.000 2.600 319 S HA 0.088 4.558 4.470 -0.000 0.000 0.265 319 S C 1.027 175.630 174.600 0.006 0.000 1.325 319 S CA -0.371 57.830 58.200 0.002 0.000 1.002 319 S CB 1.183 64.382 63.200 -0.001 0.000 0.921 319 S HN 0.654 nan 8.310 nan 0.000 0.554 320 T N 1.678 116.237 114.554 0.008 0.000 2.720 320 T HA -0.097 4.253 4.350 -0.000 0.000 0.268 320 T C 1.707 176.416 174.700 0.015 0.000 1.037 320 T CA 1.825 63.934 62.100 0.015 0.000 1.144 320 T CB -0.658 68.218 68.868 0.014 0.000 0.864 320 T HN 0.517 nan 8.240 nan 0.000 0.444 321 L N 0.753 121.976 121.223 0.001 0.000 2.017 321 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 321 L C 2.590 179.454 176.870 -0.010 0.000 1.073 321 L CA 1.214 56.046 54.840 -0.012 0.000 0.745 321 L CB -0.577 41.469 42.059 -0.022 0.000 0.894 321 L HN 0.115 nan 8.230 nan 0.000 0.432 322 D N 0.114 120.511 120.400 -0.005 0.000 2.149 322 D HA -0.165 4.475 4.640 -0.000 0.000 0.198 322 D C 2.180 178.483 176.300 0.006 0.000 0.990 322 D CA 1.525 55.523 54.000 -0.003 0.000 0.839 322 D CB 0.050 40.849 40.800 -0.002 0.000 0.948 322 D HN 0.337 nan 8.370 nan 0.000 0.460 323 A N 0.691 123.520 122.820 0.015 0.000 1.929 323 A HA 0.074 4.394 4.320 -0.000 0.000 0.216 323 A C 2.290 179.904 177.584 0.049 0.000 1.176 323 A CA 1.731 53.785 52.037 0.028 0.000 0.628 323 A CB -0.513 18.506 19.000 0.031 0.000 0.816 323 A HN 0.214 nan 8.150 nan 0.000 0.444 324 A N -0.083 122.770 122.820 0.055 0.000 1.902 324 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 324 A C 1.924 179.530 177.584 0.037 0.000 1.181 324 A CA 1.643 53.733 52.037 0.088 0.000 0.623 324 A CB -0.484 18.543 19.000 0.045 0.000 0.818 324 A HN 0.483 nan 8.150 nan 0.000 0.443 325 E N 0.218 120.414 120.200 -0.007 0.000 2.070 325 E HA -0.223 4.126 4.350 -0.000 0.000 0.197 325 E C 1.925 178.524 176.600 -0.001 0.000 1.004 325 E CA 1.428 57.815 56.400 -0.023 0.000 0.805 325 E CB -0.328 29.358 29.700 -0.023 0.000 0.744 325 E HN 0.616 nan 8.360 nan 0.000 0.451 326 K N 0.236 120.645 120.400 0.014 0.000 2.211 326 K HA -0.101 4.219 4.320 -0.000 0.000 0.204 326 K C 2.110 178.728 176.600 0.029 0.000 1.047 326 K CA 0.910 57.206 56.287 0.016 0.000 0.935 326 K CB -0.095 32.415 32.500 0.016 0.000 0.728 326 K HN 0.048 nan 8.250 nan 0.000 0.452 327 A N 1.702 124.559 122.820 0.063 0.000 1.877 327 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 327 A C 2.001 179.630 177.584 0.075 0.000 1.186 327 A CA 1.186 53.279 52.037 0.094 0.000 0.620 327 A CB -0.373 18.746 19.000 0.199 0.000 0.822 327 A HN 0.086 nan 8.150 nan 0.000 0.443 328 I N 0.279 120.882 120.570 0.055 0.000 2.127 328 I HA -0.264 3.905 4.170 -0.000 0.000 0.241 328 I C 2.973 179.074 176.117 -0.026 0.000 1.075 328 I CA 1.500 62.799 61.300 -0.000 0.000 1.334 328 I CB -1.897 36.070 38.000 -0.055 0.000 1.040 328 I HN 0.351 nan 8.210 nan 0.000 0.405 329 A N 1.188 123.996 122.820 -0.021 0.000 1.903 329 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 329 A C 2.590 180.163 177.584 -0.019 0.000 1.191 329 A CA 2.753 54.776 52.037 -0.023 0.000 0.638 329 A CB -0.989 18.002 19.000 -0.014 0.000 0.823 329 A HN 0.467 nan 8.150 nan 0.000 0.451 330 A N -0.408 122.409 122.820 -0.006 0.000 1.902 330 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 330 A C 2.153 179.729 177.584 -0.013 0.000 1.181 330 A CA 1.506 53.539 52.037 -0.006 0.000 0.623 330 A CB -0.589 18.412 19.000 0.001 0.000 0.818 330 A HN 0.513 nan 8.150 nan 0.000 0.443 331 I N -0.879 119.684 120.570 -0.012 0.000 2.113 331 I HA -0.237 3.933 4.170 -0.000 0.000 0.238 331 I C 2.842 178.933 176.117 -0.044 0.000 1.070 331 I CA 1.944 63.230 61.300 -0.023 0.000 1.332 331 I CB -0.484 37.507 38.000 -0.015 0.000 1.044 331 I HN 0.438 nan 8.210 nan 0.000 0.402 332 T N 0.348 114.866 114.554 -0.060 0.000 2.881 332 T HA -0.217 4.132 4.350 -0.000 0.000 0.270 332 T C 2.130 176.800 174.700 -0.050 0.000 1.068 332 T CA 1.311 63.365 62.100 -0.076 0.000 1.131 332 T CB -0.223 68.580 68.868 -0.109 0.000 0.871 332 T HN 0.206 nan 8.240 nan 0.000 0.479 333 R N -0.211 120.268 120.500 -0.035 0.000 2.075 333 R HA -0.004 4.336 4.340 -0.000 0.000 0.232 333 R C 2.427 178.714 176.300 -0.022 0.000 1.126 333 R CA 1.380 57.465 56.100 -0.024 0.000 0.963 333 R CB -0.582 29.708 30.300 -0.017 0.000 0.858 333 R HN 0.470 nan 8.270 nan 0.000 0.435 334 L N 0.557 121.766 121.223 -0.023 0.000 2.005 334 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 334 L C 2.331 179.187 176.870 -0.024 0.000 1.072 334 L CA 2.211 57.039 54.840 -0.020 0.000 0.744 334 L CB -1.034 41.013 42.059 -0.020 0.000 0.895 334 L HN 0.060 nan 8.230 nan 0.000 0.433 335 S N -0.753 114.927 115.700 -0.034 0.000 2.381 335 S HA -0.333 4.137 4.470 -0.000 0.000 0.230 335 S C 2.036 176.617 174.600 -0.032 0.000 1.052 335 S CA 2.441 60.617 58.200 -0.039 0.000 1.068 335 S CB -0.349 62.818 63.200 -0.055 0.000 0.918 335 S HN 0.550 nan 8.310 nan 0.000 0.448 336 M N 0.336 119.918 119.600 -0.029 0.000 2.200 336 M HA -0.060 4.420 4.480 -0.000 0.000 0.265 336 M C 1.748 178.040 176.300 -0.013 0.000 1.066 336 M CA 1.388 56.676 55.300 -0.020 0.000 1.127 336 M CB -0.498 32.091 32.600 -0.017 0.000 1.379 336 M HN 0.220 nan 8.290 nan 0.000 0.420 337 D N 0.985 121.378 120.400 -0.012 0.000 2.144 337 D HA -0.116 4.524 4.640 -0.000 0.000 0.199 337 D C 1.627 177.922 176.300 -0.007 0.000 0.984 337 D CA 1.221 55.217 54.000 -0.008 0.000 0.834 337 D CB -0.286 40.509 40.800 -0.007 0.000 0.955 337 D HN 0.556 nan 8.370 nan 0.000 0.465 338 I N -4.108 116.456 120.570 -0.010 0.000 3.812 338 I HA 0.357 4.527 4.170 -0.000 0.000 0.320 338 I C 1.197 177.308 176.117 -0.009 0.000 1.276 338 I CA 0.333 61.627 61.300 -0.009 0.000 1.164 338 I CB 0.050 38.044 38.000 -0.010 0.000 1.009 338 I HN -0.008 nan 8.210 nan 0.000 0.431 339 G N 1.947 110.741 108.800 -0.010 0.000 2.143 339 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.249 339 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.249 339 G C 0.151 175.044 174.900 -0.012 0.000 0.981 339 G CA -0.103 44.992 45.100 -0.009 0.000 0.665 339 G HN 0.349 nan 8.290 nan 0.000 0.528 340 I N 2.428 122.987 120.570 -0.019 0.000 2.741 340 I HA 0.131 4.301 4.170 -0.000 0.000 0.288 340 I C -1.209 174.892 176.117 -0.026 0.000 1.192 340 I CA -2.049 59.236 61.300 -0.025 0.000 1.426 340 I CB -0.087 37.892 38.000 -0.035 0.000 1.367 340 I HN 0.028 nan 8.210 nan 0.000 0.563 341 P HA 0.066 nan 4.420 nan 0.000 0.271 341 P C -0.036 177.239 177.300 -0.041 0.000 1.216 341 P CA -0.259 62.830 63.100 -0.019 0.000 0.771 341 P CB 0.828 32.517 31.700 -0.018 0.000 0.864 342 Q N 0.956 120.727 119.800 -0.049 0.000 2.402 342 Q HA 0.016 4.356 4.340 -0.000 0.000 0.206 342 Q C -0.026 175.725 176.000 -0.415 0.000 0.919 342 Q CA 1.048 56.731 55.803 -0.199 0.000 0.923 342 Q CB -0.031 28.576 28.738 -0.219 0.000 1.048 342 Q HN 0.678 nan 8.270 nan 0.000 0.515 343 H N -0.549 118.496 119.070 -0.042 0.000 2.658 343 H HA 0.246 4.802 4.556 -0.000 0.000 0.337 343 H C 0.775 176.006 175.328 -0.161 0.000 1.009 343 H CA -0.350 55.641 56.048 -0.095 0.000 1.231 343 H CB 1.489 31.171 29.762 -0.134 0.000 1.508 343 H HN -0.136 nan 8.280 nan 0.000 0.517 344 L N 1.495 122.685 121.223 -0.055 0.000 2.129 344 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 344 L C 2.709 179.407 176.870 -0.287 0.000 1.087 344 L CA 1.302 56.091 54.840 -0.085 0.000 0.757 344 L CB -0.183 41.945 42.059 0.115 0.000 0.896 344 L HN 0.624 nan 8.230 nan 0.000 0.434 345 R N 0.295 120.405 120.500 -0.650 0.000 2.117 345 R HA -0.214 4.126 4.340 -0.000 0.000 0.243 345 R C 1.611 177.694 176.300 -0.361 0.000 1.143 345 R CA 2.038 57.643 56.100 -0.825 0.000 0.968 345 R CB -0.167 29.466 30.300 -1.113 0.000 0.863 345 R HN 0.365 nan 8.270 nan 0.000 0.444 346 D N 0.097 120.356 120.400 -0.235 0.000 2.269 346 D HA -0.081 4.559 4.640 -0.000 0.000 0.208 346 D C 1.227 177.452 176.300 -0.126 0.000 0.963 346 D CA 0.569 54.485 54.000 -0.140 0.000 0.864 346 D CB 0.154 40.907 40.800 -0.077 0.000 0.936 346 D HN 0.204 nan 8.370 nan 0.000 0.505 347 L N -0.330 120.804 121.223 -0.149 0.000 2.612 347 L HA 0.217 4.557 4.340 -0.000 0.000 0.230 347 L C 1.579 178.315 176.870 -0.224 0.000 1.140 347 L CA 0.545 55.298 54.840 -0.145 0.000 0.896 347 L CB -0.741 41.247 42.059 -0.118 0.000 1.065 347 L HN 0.119 nan 8.230 nan 0.000 0.447 348 G N -0.427 108.230 108.800 -0.239 0.000 2.176 348 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.253 348 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.253 348 G C 0.425 175.052 174.900 -0.456 0.000 0.979 348 G CA 0.252 45.196 45.100 -0.260 0.000 0.641 348 G HN 0.154 nan 8.290 nan 0.000 0.530 349 V N 0.710 120.294 119.914 -0.550 0.000 2.740 349 V HA 0.397 4.517 4.120 -0.000 0.000 0.303 349 V C 0.790 176.853 176.094 -0.052 0.000 1.054 349 V CA 0.437 62.408 62.300 -0.549 0.000 1.106 349 V CB 1.345 33.060 31.823 -0.180 0.000 0.957 349 V HN 0.354 nan 8.190 nan 0.000 0.486 350 K N 2.754 123.169 120.400 0.025 0.000 2.259 350 K HA 0.392 4.712 4.320 -0.000 0.000 0.249 350 K C 0.758 177.073 176.600 -0.474 0.000 0.942 350 K CA -0.697 55.566 56.287 -0.041 0.000 0.816 350 K CB 2.095 34.583 32.500 -0.022 0.000 1.155 350 K HN 0.622 nan 8.250 nan 0.000 0.428 351 E N 0.258 120.004 120.200 -0.758 0.000 2.204 351 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 351 E C 1.341 177.441 176.600 -0.833 0.000 0.990 351 E CA 1.772 57.348 56.400 -1.375 0.000 0.821 351 E CB 0.056 29.188 29.700 -0.946 0.000 0.750 351 E HN 0.709 nan 8.360 nan 0.000 0.477 352 T N -0.468 113.829 114.554 -0.429 0.000 2.929 352 T HA -0.132 4.218 4.350 -0.000 0.000 0.271 352 T C 1.130 175.736 174.700 -0.157 0.000 1.085 352 T CA 1.158 63.124 62.100 -0.223 0.000 1.125 352 T CB -0.090 68.691 68.868 -0.144 0.000 0.874 352 T HN -0.049 nan 8.240 nan 0.000 0.494 353 D N 0.070 120.356 120.400 -0.190 0.000 2.349 353 D HA 0.203 4.843 4.640 -0.000 0.000 0.215 353 D C 1.241 177.569 176.300 0.047 0.000 1.016 353 D CA -0.130 53.840 54.000 -0.052 0.000 0.870 353 D CB -0.264 40.531 40.800 -0.008 0.000 0.917 353 D HN 0.277 nan 8.370 nan 0.000 0.524 354 F N 1.048 120.912 119.950 -0.143 0.000 2.069 354 F HA -0.042 4.485 4.527 -0.000 0.000 0.298 354 F C -0.399 175.355 175.800 -0.076 0.000 1.113 354 F CA 0.357 58.230 58.000 -0.212 0.000 1.214 354 F CB -2.133 36.796 39.000 -0.119 0.000 0.978 354 F HN 0.076 nan 8.300 nan 0.000 0.474 355 P HA -0.232 nan 4.420 nan 0.000 0.216 355 P C 1.701 179.073 177.300 0.119 0.000 1.153 355 P CA 1.586 64.762 63.100 0.127 0.000 0.858 355 P CB -0.342 31.418 31.700 0.099 0.000 0.789 356 Y N -0.494 119.812 120.300 0.011 0.000 2.163 356 Y HA -0.129 4.421 4.550 -0.000 0.000 0.288 356 Y C 2.339 178.244 175.900 0.008 0.000 1.136 356 Y CA 1.625 59.725 58.100 0.000 0.000 1.147 356 Y CB -0.767 37.679 38.460 -0.025 0.000 0.987 356 Y HN -0.207 nan 8.280 nan 0.000 0.509 357 M N -0.540 119.092 119.600 0.054 0.000 2.213 357 M HA -0.208 4.272 4.480 -0.000 0.000 0.263 357 M C 2.382 178.726 176.300 0.073 0.000 1.062 357 M CA 1.577 56.873 55.300 -0.007 0.000 1.105 357 M CB -0.380 32.092 32.600 -0.213 0.000 1.385 357 M HN 0.458 nan 8.290 nan 0.000 0.417 358 A N -0.043 122.835 122.820 0.097 0.000 1.873 358 A HA -0.200 4.119 4.320 -0.000 0.000 0.215 358 A C 1.972 179.534 177.584 -0.037 0.000 1.186 358 A CA 1.780 53.862 52.037 0.076 0.000 0.616 358 A CB -0.781 18.265 19.000 0.076 0.000 0.823 358 A HN 0.553 nan 8.150 nan 0.000 0.442 359 E N -0.773 119.381 120.200 -0.075 0.000 2.097 359 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 359 E C 1.892 178.405 176.600 -0.144 0.000 1.000 359 E CA 1.749 58.081 56.400 -0.113 0.000 0.804 359 E CB -0.160 29.450 29.700 -0.150 0.000 0.740 359 E HN 0.514 nan 8.360 nan 0.000 0.454 360 M N -0.240 119.229 119.600 -0.220 0.000 2.334 360 M HA 0.055 4.535 4.480 -0.000 0.000 0.266 360 M C 2.431 178.700 176.300 -0.052 0.000 1.082 360 M CA 0.987 56.182 55.300 -0.174 0.000 1.141 360 M CB -0.655 31.778 32.600 -0.279 0.000 1.380 360 M HN 0.179 nan 8.290 nan 0.000 0.440 361 A N 0.695 123.495 122.820 -0.033 0.000 1.940 361 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 361 A C 2.267 179.806 177.584 -0.074 0.000 1.176 361 A CA 1.274 53.293 52.037 -0.029 0.000 0.631 361 A CB -0.921 18.039 19.000 -0.067 0.000 0.814 361 A HN 0.450 nan 8.150 nan 0.000 0.446 362 L N -1.096 120.073 121.223 -0.090 0.000 2.141 362 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 362 L C 2.129 179.023 176.870 0.039 0.000 1.094 362 L CA 1.473 56.282 54.840 -0.051 0.000 0.763 362 L CB -0.224 41.812 42.059 -0.039 0.000 0.908 362 L HN 0.385 nan 8.230 nan 0.000 0.437 363 K N -0.760 119.656 120.400 0.028 0.000 2.459 363 K HA -0.040 4.280 4.320 -0.000 0.000 0.193 363 K C 0.470 177.119 176.600 0.082 0.000 1.030 363 K CA -0.157 56.162 56.287 0.052 0.000 1.026 363 K CB 0.018 32.533 32.500 0.023 0.000 0.809 363 K HN 0.281 nan 8.250 nan 0.000 0.504 364 D N -0.122 120.336 120.400 0.098 0.000 2.399 364 D HA -0.026 4.614 4.640 -0.000 0.000 0.241 364 D C 1.016 177.420 176.300 0.174 0.000 1.133 364 D CA 0.130 54.215 54.000 0.141 0.000 0.890 364 D CB 1.463 42.374 40.800 0.185 0.000 1.201 364 D HN 0.194 nan 8.370 nan 0.000 0.432 365 G N 3.287 112.189 108.800 0.170 0.000 2.462 365 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.220 365 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.220 365 G C 1.297 176.335 174.900 0.230 0.000 1.121 365 G CA 0.448 45.656 45.100 0.180 0.000 0.758 365 G HN 0.635 nan 8.290 nan 0.000 0.559 366 N N 0.424 119.272 118.700 0.247 0.000 2.515 366 N HA 0.198 4.938 4.740 -0.000 0.000 0.185 366 N C 2.209 177.889 175.510 0.284 0.000 1.109 366 N CA 0.416 53.618 53.050 0.253 0.000 0.903 366 N CB 0.058 38.696 38.487 0.251 0.000 0.969 366 N HN 0.349 nan 8.380 nan 0.000 0.450 367 A N 0.238 123.248 122.820 0.316 0.000 1.970 367 A HA -0.042 4.277 4.320 -0.000 0.000 0.216 367 A C 1.720 179.516 177.584 0.354 0.000 1.170 367 A CA 0.500 52.786 52.037 0.414 0.000 0.645 367 A CB -0.576 18.637 19.000 0.354 0.000 0.816 367 A HN 0.365 nan 8.150 nan 0.000 0.447 368 F N 1.891 121.950 119.950 0.181 0.000 2.365 368 F HA -0.122 4.405 4.527 -0.000 0.000 0.300 368 F C 2.232 178.095 175.800 0.104 0.000 1.090 368 F CA 1.661 59.742 58.000 0.134 0.000 1.408 368 F CB 0.114 39.181 39.000 0.112 0.000 1.060 368 F HN 0.277 nan 8.300 nan 0.000 0.534 369 S N -1.415 114.356 115.700 0.119 0.000 2.556 369 S HA 0.027 4.496 4.470 -0.000 0.000 0.216 369 S C 0.728 175.301 174.600 -0.044 0.000 0.970 369 S CA -0.520 57.698 58.200 0.030 0.000 0.912 369 S CB -0.796 62.491 63.200 0.145 0.000 0.790 369 S HN 0.375 nan 8.310 nan 0.000 0.504 370 N N 3.387 122.038 118.700 -0.082 0.000 2.458 370 N HA 0.068 4.808 4.740 -0.000 0.000 0.258 370 N C -1.595 173.775 175.510 -0.233 0.000 1.219 370 N CA -0.928 51.998 53.050 -0.207 0.000 0.902 370 N CB 1.245 39.408 38.487 -0.540 0.000 1.076 370 N HN 0.091 nan 8.380 nan 0.000 0.455 371 P HA -0.065 nan 4.420 nan 0.000 0.223 371 P C 0.078 177.273 177.300 -0.175 0.000 1.151 371 P CA 0.973 63.986 63.100 -0.144 0.000 0.787 371 P CB 0.389 32.039 31.700 -0.083 0.000 0.788 372 R N 0.666 121.022 120.500 -0.240 0.000 2.343 372 R HA 0.328 4.668 4.340 -0.000 0.000 0.320 372 R C -0.295 175.892 176.300 -0.188 0.000 0.956 372 R CA -0.720 55.235 56.100 -0.241 0.000 0.836 372 R CB 0.947 31.015 30.300 -0.386 0.000 1.151 372 R HN -0.249 nan 8.270 nan 0.000 0.450 373 K N 2.936 123.286 120.400 -0.083 0.000 2.285 373 K HA 0.317 4.637 4.320 -0.000 0.000 0.286 373 K C -0.526 176.170 176.600 0.161 0.000 1.072 373 K CA -0.217 56.089 56.287 0.031 0.000 0.913 373 K CB 1.170 33.672 32.500 0.004 0.000 1.067 373 K HN 0.789 nan 8.250 nan 0.000 0.479 374 G N 2.558 111.567 108.800 0.349 0.000 3.016 374 G HA2 0.366 4.326 3.960 -0.000 0.000 0.270 374 G HA3 0.366 4.326 3.960 -0.000 0.000 0.270 374 G C -1.116 173.921 174.900 0.228 0.000 1.352 374 G CA -0.885 44.442 45.100 0.379 0.000 1.060 374 G HN 0.841 nan 8.290 nan 0.000 0.538 375 N N -1.993 116.796 118.700 0.149 0.000 3.102 375 N HA 0.235 4.975 4.740 -0.000 0.000 0.299 375 N C 0.208 175.727 175.510 0.015 0.000 1.482 375 N CA -0.650 52.444 53.050 0.074 0.000 0.785 375 N CB 2.136 40.665 38.487 0.070 0.000 1.680 375 N HN 0.404 nan 8.380 nan 0.000 0.594 376 E N 0.218 120.423 120.200 0.008 0.000 2.085 376 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 376 E C 1.499 178.100 176.600 0.001 0.000 0.994 376 E CA 1.788 58.184 56.400 -0.007 0.000 0.801 376 E CB -0.068 29.636 29.700 0.007 0.000 0.743 376 E HN 0.482 nan 8.360 nan 0.000 0.453 377 Q N 0.682 120.492 119.800 0.017 0.000 2.061 377 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 377 Q C 1.892 177.892 176.000 -0.000 0.000 0.984 377 Q CA 1.518 57.334 55.803 0.020 0.000 0.846 377 Q CB -0.002 28.755 28.738 0.031 0.000 0.902 377 Q HN 0.287 nan 8.270 nan 0.000 0.421 378 E N -0.096 120.102 120.200 -0.003 0.000 2.072 378 E HA -0.112 4.238 4.350 -0.000 0.000 0.190 378 E C 1.908 178.386 176.600 -0.204 0.000 0.982 378 E CA 0.800 57.178 56.400 -0.038 0.000 0.803 378 E CB -0.045 29.707 29.700 0.086 0.000 0.755 378 E HN 0.332 nan 8.360 nan 0.000 0.453 379 I N 1.139 121.577 120.570 -0.220 0.000 2.226 379 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 379 I C 2.523 178.516 176.117 -0.207 0.000 1.100 379 I CA 1.006 62.110 61.300 -0.327 0.000 1.374 379 I CB -0.325 37.480 38.000 -0.324 0.000 1.057 379 I HN 0.092 nan 8.210 nan 0.000 0.413 380 A N 0.749 123.543 122.820 -0.043 0.000 1.933 380 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 380 A C 2.523 180.055 177.584 -0.088 0.000 1.175 380 A CA 1.811 53.870 52.037 0.037 0.000 0.628 380 A CB -0.758 18.291 19.000 0.081 0.000 0.814 380 A HN 0.445 nan 8.150 nan 0.000 0.444 381 A N -0.190 122.572 122.820 -0.096 0.000 1.969 381 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 381 A C 2.049 179.535 177.584 -0.165 0.000 1.169 381 A CA 1.380 53.361 52.037 -0.093 0.000 0.635 381 A CB -0.546 18.427 19.000 -0.046 0.000 0.810 381 A HN 0.519 nan 8.150 nan 0.000 0.445 382 I N -2.003 118.406 120.570 -0.268 0.000 2.252 382 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 382 I C 2.152 178.025 176.117 -0.407 0.000 1.102 382 I CA 1.031 62.130 61.300 -0.336 0.000 1.385 382 I CB -0.402 37.323 38.000 -0.457 0.000 1.064 382 I HN 0.248 nan 8.210 nan 0.000 0.414 383 F N 1.109 120.762 119.950 -0.494 0.000 2.126 383 F HA -0.235 4.292 4.527 -0.000 0.000 0.299 383 F C 2.728 178.096 175.800 -0.720 0.000 1.096 383 F CA 1.615 59.154 58.000 -0.769 0.000 1.255 383 F CB -0.615 37.516 39.000 -1.449 0.000 0.997 383 F HN -0.083 nan 8.300 nan 0.000 0.479 384 R N 0.072 120.331 120.500 -0.402 0.000 2.152 384 R HA -0.157 4.183 4.340 -0.000 0.000 0.232 384 R C 2.095 178.408 176.300 0.022 0.000 1.117 384 R CA 1.272 57.351 56.100 -0.035 0.000 0.981 384 R CB -0.172 30.141 30.300 0.022 0.000 0.870 384 R HN 0.373 nan 8.270 nan 0.000 0.451 385 Q N -1.152 118.569 119.800 -0.133 0.000 2.172 385 Q HA -0.014 4.326 4.340 -0.000 0.000 0.200 385 Q C 1.675 177.386 176.000 -0.482 0.000 0.964 385 Q CA 1.272 56.947 55.803 -0.213 0.000 0.855 385 Q CB 0.215 28.825 28.738 -0.214 0.000 0.918 385 Q HN 0.380 nan 8.270 nan 0.000 0.444 386 A N -0.133 122.360 122.820 -0.544 0.000 2.218 386 A HA 0.048 4.368 4.320 -0.000 0.000 0.209 386 A C 0.582 178.168 177.584 0.003 0.000 1.168 386 A CA -0.286 51.471 52.037 -0.466 0.000 0.804 386 A CB -0.188 18.629 19.000 -0.305 0.000 0.834 386 A HN 0.284 nan 8.150 nan 0.000 0.482 387 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 58.116 58.000 0.194 0.000 1.383 387 F CB 0.000 39.166 39.000 0.277 0.000 1.145 387 F HN 0.000 nan 8.300 nan 0.000 0.574