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_E 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 0.000 175.977 176.300 -0.538 0.000 0.893 4 R CA 0.000 55.867 56.100 -0.389 0.000 0.921 4 R CB 0.000 30.190 30.300 -0.184 0.000 0.687 5 M N 1.451 120.676 119.600 -0.625 0.000 2.598 5 M HA 0.619 5.099 4.480 -0.000 0.000 0.317 5 M C -1.650 174.235 176.300 -0.692 0.000 1.179 5 M CA -0.770 54.242 55.300 -0.479 0.000 0.936 5 M CB 1.927 34.400 32.600 -0.211 0.000 1.713 5 M HN 0.057 nan 8.290 nan 0.000 0.460 6 F N 1.051 121.009 119.950 0.014 0.000 2.576 6 F HA 0.440 4.967 4.527 0.000 0.000 0.313 6 F C -0.528 175.294 175.800 0.037 0.000 1.078 6 F CA -0.787 57.230 58.000 0.029 0.000 0.921 6 F CB 1.683 40.705 39.000 0.038 0.000 1.232 6 F HN 0.539 nan 8.300 nan 0.000 0.459 7 D N -0.131 120.419 120.400 0.250 0.000 2.269 7 D HA 0.407 5.047 4.640 -0.000 0.000 0.244 7 D C -1.741 174.685 176.300 0.211 0.000 0.992 7 D CA -0.624 53.478 54.000 0.169 0.000 0.894 7 D CB 1.849 42.698 40.800 0.082 0.000 1.248 7 D HN 0.501 nan 8.370 nan 0.000 0.468 8 Y N 1.052 121.368 120.300 0.026 0.000 2.333 8 Y HA 0.389 4.939 4.550 0.000 0.000 0.324 8 Y C -1.653 174.239 175.900 -0.013 0.000 1.033 8 Y CA -0.817 57.283 58.100 0.001 0.000 1.224 8 Y CB 0.899 39.354 38.460 -0.008 0.000 1.120 8 Y HN 0.411 nan 8.280 nan 0.000 0.457 9 L N 7.006 128.081 121.223 -0.246 0.000 2.334 9 L HA 0.909 5.249 4.340 -0.000 0.000 0.273 9 L C -0.959 175.744 176.870 -0.277 0.000 1.013 9 L CA -1.421 53.324 54.840 -0.159 0.000 0.816 9 L CB 1.863 43.867 42.059 -0.093 0.000 1.278 9 L HN 0.451 nan 8.230 nan 0.000 0.431 10 V N 2.883 122.724 119.914 -0.122 0.000 3.036 10 V HA 0.384 4.504 4.120 -0.000 0.000 0.280 10 V C -2.576 173.505 176.094 -0.022 0.000 1.497 10 V CA -1.140 61.097 62.300 -0.105 0.000 0.982 10 V CB 2.754 34.531 31.823 -0.078 0.000 1.171 10 V HN 0.569 nan 8.190 nan 0.000 0.444 11 P HA 0.229 nan 4.420 nan 0.000 0.268 11 P C 0.490 177.801 177.300 0.018 0.000 1.208 11 P CA 0.238 63.341 63.100 0.005 0.000 0.777 11 P CB 0.495 32.195 31.700 -0.000 0.000 0.875 12 N N 0.982 119.699 118.700 0.028 0.000 2.061 12 N HA -0.096 4.644 4.740 -0.000 0.000 0.193 12 N C -0.133 175.370 175.510 -0.011 0.000 1.030 12 N CA 1.259 54.322 53.050 0.022 0.000 0.856 12 N CB -0.065 38.444 38.487 0.035 0.000 1.023 12 N HN 0.144 nan 8.380 nan 0.000 0.424 13 V N 1.075 120.976 119.914 -0.023 0.000 2.524 13 V HA 0.360 4.480 4.120 -0.000 0.000 0.297 13 V C -1.296 174.727 176.094 -0.118 0.000 1.035 13 V CA -0.860 61.381 62.300 -0.099 0.000 0.867 13 V CB 1.514 33.307 31.823 -0.050 0.000 1.004 13 V HN 0.149 nan 8.190 nan 0.000 0.426 14 N N 4.330 122.895 118.700 -0.225 0.000 2.321 14 N HA 0.754 5.494 4.740 -0.000 0.000 0.299 14 N C -1.333 173.953 175.510 -0.373 0.000 1.048 14 N CA -0.388 52.592 53.050 -0.117 0.000 0.836 14 N CB 1.971 40.499 38.487 0.069 0.000 1.269 14 N HN 0.465 nan 8.380 nan 0.000 0.486 15 F N 2.136 122.089 119.950 0.006 0.000 2.495 15 F HA 0.643 5.170 4.527 -0.000 0.000 0.327 15 F C -0.522 175.307 175.800 0.049 0.000 1.103 15 F CA -0.809 57.126 58.000 -0.109 0.000 0.949 15 F CB 1.011 39.968 39.000 -0.071 0.000 1.142 15 F HN 0.396 nan 8.300 nan 0.000 0.457 16 F N -0.046 120.044 119.950 0.233 0.000 2.693 16 F HA 0.930 5.457 4.527 -0.000 0.000 0.309 16 F C -0.322 175.627 175.800 0.248 0.000 1.129 16 F CA -1.455 56.685 58.000 0.234 0.000 0.948 16 F CB 1.614 40.769 39.000 0.258 0.000 1.315 16 F HN 0.835 nan 8.300 nan 0.000 0.447 17 G N 0.747 109.884 108.800 0.562 0.000 2.484 17 G HA2 0.252 4.212 3.960 -0.000 0.000 0.685 17 G HA3 0.252 4.212 3.960 -0.000 0.000 0.685 17 G C -3.556 171.462 174.900 0.198 0.000 1.294 17 G CA -1.083 44.258 45.100 0.402 0.000 0.879 17 G HN 0.575 nan 8.290 nan 0.000 0.646 18 P HA 0.186 nan 4.420 nan 0.000 0.264 18 P C 0.572 177.900 177.300 0.047 0.000 1.193 18 P CA 0.709 63.848 63.100 0.065 0.000 0.763 18 P CB 0.615 32.339 31.700 0.040 0.000 0.810 19 N N 1.576 120.294 118.700 0.030 0.000 2.850 19 N HA -0.218 4.522 4.740 -0.000 0.000 0.249 19 N C 0.921 176.394 175.510 -0.062 0.000 1.060 19 N CA 1.052 54.099 53.050 -0.006 0.000 0.825 19 N CB -1.630 36.858 38.487 0.002 0.000 1.132 19 N HN 0.450 nan 8.380 nan 0.000 0.564 20 A N -0.351 122.457 122.820 -0.020 0.000 2.125 20 A HA -0.020 4.300 4.320 -0.000 0.000 0.219 20 A C 2.075 179.564 177.584 -0.159 0.000 1.156 20 A CA 1.242 53.249 52.037 -0.050 0.000 0.671 20 A CB -0.301 18.753 19.000 0.089 0.000 0.794 20 A HN 0.429 nan 8.150 nan 0.000 0.459 21 I N 0.850 121.336 120.570 -0.141 0.000 2.700 21 I HA -0.175 3.995 4.170 -0.000 0.000 0.261 21 I C 2.361 178.164 176.117 -0.523 0.000 1.219 21 I CA 1.665 62.849 61.300 -0.193 0.000 1.463 21 I CB -0.217 37.756 38.000 -0.045 0.000 1.092 21 I HN 0.397 nan 8.210 nan 0.000 0.452 22 S N -0.666 114.617 115.700 -0.694 0.000 2.555 22 S HA -0.056 4.414 4.470 -0.000 0.000 0.230 22 S C 1.652 175.818 174.600 -0.723 0.000 0.978 22 S CA 0.705 58.188 58.200 -1.196 0.000 0.934 22 S CB -1.062 61.738 63.200 -0.667 0.000 0.766 22 S HN 0.397 nan 8.310 nan 0.000 0.533 23 V N -1.463 118.118 119.914 -0.554 0.000 3.647 23 V HA 0.243 4.363 4.120 -0.000 0.000 0.279 23 V C 1.817 177.705 176.094 -0.343 0.000 1.314 23 V CA 0.195 62.194 62.300 -0.500 0.000 1.125 23 V CB -0.727 30.551 31.823 -0.909 0.000 0.907 23 V HN 0.312 nan 8.190 nan 0.000 0.434 24 V N 2.272 122.033 119.914 -0.254 0.000 2.255 24 V HA -0.118 4.002 4.120 -0.000 0.000 0.247 24 V C 2.923 178.993 176.094 -0.040 0.000 1.051 24 V CA 2.603 64.843 62.300 -0.100 0.000 1.018 24 V CB -1.810 30.005 31.823 -0.013 0.000 0.641 24 V HN 0.567 nan 8.190 nan 0.000 0.445 25 G N -0.482 108.317 108.800 -0.003 0.000 2.446 25 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.217 25 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.217 25 G C 1.566 176.460 174.900 -0.010 0.000 1.168 25 G CA 0.991 46.103 45.100 0.019 0.000 0.771 25 G HN 0.603 nan 8.290 nan 0.000 0.551 26 E N 0.045 120.221 120.200 -0.041 0.000 2.085 26 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 26 E C 2.589 179.171 176.600 -0.029 0.000 0.994 26 E CA 0.661 57.035 56.400 -0.043 0.000 0.801 26 E CB -0.075 29.579 29.700 -0.076 0.000 0.743 26 E HN 0.157 nan 8.360 nan 0.000 0.453 27 R N 0.108 120.579 120.500 -0.048 0.000 2.148 27 R HA -0.062 4.278 4.340 -0.000 0.000 0.227 27 R C 2.361 178.677 176.300 0.027 0.000 1.103 27 R CA 0.857 56.959 56.100 0.004 0.000 0.983 27 R CB -0.927 29.378 30.300 0.008 0.000 0.874 27 R HN 0.373 nan 8.270 nan 0.000 0.451 28 C N 0.417 119.727 119.300 0.017 0.000 2.446 28 C HA -0.048 4.412 4.460 -0.000 0.000 0.277 28 C C 2.663 177.667 174.990 0.023 0.000 1.275 28 C CA 0.429 59.464 59.018 0.027 0.000 1.727 28 C CB -0.631 27.125 27.740 0.027 0.000 2.010 28 C HN 0.513 nan 8.230 nan 0.000 0.486 29 Q N 0.318 120.127 119.800 0.014 0.000 2.077 29 Q HA -0.193 4.147 4.340 -0.000 0.000 0.206 29 Q C 2.073 178.084 176.000 0.018 0.000 0.989 29 Q CA 1.522 57.332 55.803 0.012 0.000 0.853 29 Q CB -0.250 28.492 28.738 0.006 0.000 0.907 29 Q HN 0.666 nan 8.270 nan 0.000 0.418 30 L N 0.009 121.246 121.223 0.023 0.000 2.275 30 L HA -0.137 4.203 4.340 -0.000 0.000 0.215 30 L C 1.867 178.757 176.870 0.034 0.000 1.119 30 L CA 0.554 55.412 54.840 0.030 0.000 0.790 30 L CB -0.117 41.965 42.059 0.040 0.000 0.919 30 L HN 0.229 nan 8.230 nan 0.000 0.443 31 L N -0.405 120.840 121.223 0.037 0.000 2.599 31 L HA 0.140 4.480 4.340 -0.000 0.000 0.230 31 L C 1.401 178.290 176.870 0.032 0.000 1.141 31 L CA 0.498 55.361 54.840 0.038 0.000 0.877 31 L CB -0.352 41.734 42.059 0.045 0.000 1.009 31 L HN 0.447 nan 8.230 nan 0.000 0.447 32 G N 0.110 108.926 108.800 0.026 0.000 2.137 32 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.237 32 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.237 32 G C 0.525 175.436 174.900 0.018 0.000 1.002 32 G CA -0.131 44.981 45.100 0.020 0.000 0.702 32 G HN 0.502 nan 8.290 nan 0.000 0.515 33 G N -0.605 108.208 108.800 0.022 0.000 2.406 33 G HA2 0.515 4.475 3.960 -0.000 0.000 0.251 33 G HA3 0.515 4.475 3.960 -0.000 0.000 0.251 33 G C 0.756 175.660 174.900 0.006 0.000 1.271 33 G CA 0.243 45.355 45.100 0.019 0.000 0.859 33 G HN 0.255 nan 8.290 nan 0.000 0.540 34 K N 0.973 121.369 120.400 -0.006 0.000 2.443 34 K HA 0.155 4.475 4.320 -0.000 0.000 0.200 34 K C 0.578 177.163 176.600 -0.025 0.000 1.278 34 K CA 0.315 56.593 56.287 -0.015 0.000 0.925 34 K CB 0.894 33.381 32.500 -0.020 0.000 1.225 34 K HN 0.464 nan 8.250 nan 0.000 0.514 35 K N 1.159 121.535 120.400 -0.041 0.000 2.507 35 K HA 0.486 4.806 4.320 -0.000 0.000 0.252 35 K C -1.656 174.913 176.600 -0.052 0.000 0.943 35 K CA -0.322 55.934 56.287 -0.053 0.000 0.808 35 K CB 2.048 34.498 32.500 -0.084 0.000 1.142 35 K HN 0.043 nan 8.250 nan 0.000 0.426 36 A N 3.912 126.724 122.820 -0.014 0.000 2.305 36 A HA 0.466 4.786 4.320 -0.000 0.000 0.322 36 A C -1.127 176.479 177.584 0.036 0.000 1.187 36 A CA -0.725 51.327 52.037 0.025 0.000 0.825 36 A CB 0.748 19.776 19.000 0.047 0.000 1.164 36 A HN 0.674 nan 8.150 nan 0.000 0.498 37 L N 3.555 124.832 121.223 0.089 0.000 2.261 37 L HA 0.358 4.698 4.340 -0.000 0.000 0.289 37 L C -0.498 176.463 176.870 0.152 0.000 1.059 37 L CA -0.448 54.476 54.840 0.140 0.000 0.816 37 L CB 0.906 43.116 42.059 0.252 0.000 1.191 37 L HN 0.620 nan 8.230 nan 0.000 0.431 38 L N 7.531 128.834 121.223 0.133 0.000 2.283 38 L HA 0.384 4.724 4.340 -0.000 0.000 0.287 38 L C -0.786 176.176 176.870 0.155 0.000 1.073 38 L CA -0.009 54.906 54.840 0.125 0.000 0.822 38 L CB 1.018 43.133 42.059 0.094 0.000 1.186 38 L HN 0.380 nan 8.230 nan 0.000 0.436 39 V N 5.473 125.482 119.914 0.158 0.000 2.398 39 V HA 0.719 4.839 4.120 -0.000 0.000 0.286 39 V C 0.333 176.481 176.094 0.089 0.000 1.026 39 V CA -0.272 62.138 62.300 0.183 0.000 0.868 39 V CB 1.498 33.448 31.823 0.211 0.000 0.982 39 V HN 0.955 nan 8.190 nan 0.000 0.443 40 T N 2.224 116.795 114.554 0.028 0.000 2.693 40 T HA 0.275 4.625 4.350 -0.000 0.000 0.304 40 T C -1.719 172.928 174.700 -0.087 0.000 1.471 40 T CA -0.584 61.499 62.100 -0.028 0.000 0.993 40 T CB 1.912 70.773 68.868 -0.011 0.000 1.554 40 T HN 0.644 nan 8.240 nan 0.000 0.496 41 D N 1.229 121.584 120.400 -0.075 0.000 2.348 41 D HA 0.341 4.981 4.640 -0.000 0.000 0.249 41 D C 0.983 177.233 176.300 -0.084 0.000 1.110 41 D CA -0.487 53.463 54.000 -0.084 0.000 0.967 41 D CB 1.244 42.012 40.800 -0.055 0.000 1.139 41 D HN 0.388 nan 8.370 nan 0.000 0.466 42 K N 0.751 121.099 120.400 -0.087 0.000 2.148 42 K HA -0.063 4.257 4.320 -0.000 0.000 0.204 42 K C 1.800 178.376 176.600 -0.041 0.000 1.050 42 K CA 0.600 56.846 56.287 -0.068 0.000 0.942 42 K CB -0.289 32.172 32.500 -0.065 0.000 0.724 42 K HN 0.509 nan 8.250 nan 0.000 0.446 43 G N 1.576 110.355 108.800 -0.034 0.000 2.421 43 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.216 43 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.216 43 G C 1.606 176.497 174.900 -0.015 0.000 1.171 43 G CA 0.396 45.484 45.100 -0.020 0.000 0.775 43 G HN 0.130 nan 8.290 nan 0.000 0.543 44 L N 0.063 121.276 121.223 -0.017 0.000 2.179 44 L HA 0.161 4.501 4.340 -0.000 0.000 0.208 44 L C 1.970 178.837 176.870 -0.006 0.000 1.096 44 L CA 0.104 54.940 54.840 -0.007 0.000 0.779 44 L CB -0.251 41.804 42.059 -0.006 0.000 0.922 44 L HN 0.162 nan 8.230 nan 0.000 0.443 49 D N -1.467 118.932 120.400 -0.002 0.000 2.992 49 D HA 0.379 5.019 4.640 -0.000 0.000 0.349 49 D C -0.766 175.533 176.300 -0.001 0.000 1.393 49 D CA -0.265 53.735 54.000 -0.000 0.000 0.887 49 D CB 0.603 41.406 40.800 0.004 0.000 1.447 49 D HN 0.245 nan 8.370 nan 0.000 0.524 50 G N -1.830 106.971 108.800 0.002 0.000 2.753 50 G HA2 0.694 4.654 3.960 -0.000 0.000 0.282 50 G HA3 0.694 4.654 3.960 -0.000 0.000 0.282 50 G C -0.356 174.555 174.900 0.019 0.000 1.512 50 G CA -0.098 45.004 45.100 0.003 0.000 1.076 50 G HN 0.937 nan 8.290 nan 0.000 0.545 51 A N 1.441 124.280 122.820 0.031 0.000 2.018 51 A HA 0.229 4.549 4.320 -0.000 0.000 0.165 51 A C 1.640 179.259 177.584 0.058 0.000 1.969 51 A CA 1.234 53.299 52.037 0.047 0.000 1.528 51 A CB -0.319 18.703 19.000 0.038 0.000 1.630 51 A HN 1.759 nan 8.150 nan 0.000 0.325 52 V N -1.672 118.270 119.914 0.047 0.000 3.506 52 V HA 0.137 4.257 4.120 -0.000 0.000 0.263 52 V C 1.238 177.369 176.094 0.061 0.000 1.203 52 V CA 1.767 64.100 62.300 0.055 0.000 1.133 52 V CB -0.287 31.559 31.823 0.038 0.000 0.802 52 V HN 0.220 nan 8.190 nan 0.000 0.459 53 D N 1.413 121.843 120.400 0.050 0.000 2.097 53 D HA -0.085 4.555 4.640 -0.000 0.000 0.197 53 D C 2.134 178.479 176.300 0.076 0.000 0.984 53 D CA 1.406 55.433 54.000 0.045 0.000 0.826 53 D CB -0.155 40.654 40.800 0.015 0.000 0.973 53 D HN 0.366 nan 8.370 nan 0.000 0.460 54 K N 0.295 120.752 120.400 0.094 0.000 2.044 54 K HA -0.153 4.167 4.320 -0.000 0.000 0.210 54 K C 2.197 178.980 176.600 0.305 0.000 1.049 54 K CA 1.468 57.863 56.287 0.180 0.000 0.927 54 K CB -1.192 31.441 32.500 0.222 0.000 0.713 54 K HN 0.269 nan 8.250 nan 0.000 0.443 55 T N 0.829 115.517 114.554 0.223 0.000 2.857 55 T HA -0.078 4.272 4.350 -0.000 0.000 0.266 55 T C 1.937 176.733 174.700 0.161 0.000 1.048 55 T CA 0.440 62.667 62.100 0.212 0.000 1.139 55 T CB -0.025 68.927 68.868 0.140 0.000 0.874 55 T HN -0.060 nan 8.240 nan 0.000 0.455 56 L N 1.174 122.467 121.223 0.116 0.000 2.042 56 L HA 0.008 4.348 4.340 -0.000 0.000 0.210 56 L C 2.404 179.307 176.870 0.056 0.000 1.076 56 L CA 2.219 57.104 54.840 0.076 0.000 0.749 56 L CB -1.412 40.683 42.059 0.060 0.000 0.893 56 L HN 0.579 nan 8.230 nan 0.000 0.432 57 H N -2.071 116.968 119.070 -0.052 0.000 2.353 57 H HA -0.201 4.355 4.556 -0.000 0.000 0.300 57 H C 2.067 177.275 175.328 -0.200 0.000 1.090 57 H CA 1.996 57.942 56.048 -0.171 0.000 1.327 57 H CB -0.217 29.361 29.762 -0.306 0.000 1.383 57 H HN 0.391 nan 8.280 nan 0.000 0.508 58 Y N -1.023 119.246 120.300 -0.052 0.000 2.395 58 Y HA -0.067 4.483 4.550 -0.000 0.000 0.293 58 Y C 2.059 177.896 175.900 -0.104 0.000 1.123 58 Y CA 0.103 58.137 58.100 -0.110 0.000 1.227 58 Y CB 0.112 38.569 38.460 -0.005 0.000 1.012 58 Y HN 0.212 nan 8.280 nan 0.000 0.552 59 L N 0.099 121.365 121.223 0.071 0.000 2.027 59 L HA -0.178 4.162 4.340 -0.000 0.000 0.206 59 L C 2.171 179.025 176.870 -0.026 0.000 1.074 59 L CA 1.720 56.576 54.840 0.028 0.000 0.745 59 L CB -0.834 41.248 42.059 0.039 0.000 0.898 59 L HN 0.089 nan 8.230 nan 0.000 0.433 60 R N -0.873 119.587 120.500 -0.068 0.000 2.189 60 R HA -0.121 4.219 4.340 -0.000 0.000 0.218 60 R C 2.076 178.299 176.300 -0.128 0.000 1.074 60 R CA 0.693 56.741 56.100 -0.086 0.000 0.991 60 R CB -0.193 30.060 30.300 -0.079 0.000 0.883 60 R HN 0.427 nan 8.270 nan 0.000 0.457 61 E N 0.674 120.749 120.200 -0.208 0.000 2.204 61 E HA -0.115 4.235 4.350 -0.000 0.000 0.194 61 E C 1.119 177.670 176.600 -0.083 0.000 0.989 61 E CA 0.994 57.278 56.400 -0.195 0.000 0.824 61 E CB 0.118 29.643 29.700 -0.292 0.000 0.756 61 E HN 0.358 nan 8.360 nan 0.000 0.477 62 A N -0.190 122.599 122.820 -0.050 0.000 2.307 62 A HA 0.313 4.633 4.320 -0.000 0.000 0.218 62 A C 1.464 179.035 177.584 -0.021 0.000 1.228 62 A CA 0.731 52.755 52.037 -0.022 0.000 0.857 62 A CB -0.088 18.909 19.000 -0.004 0.000 0.897 62 A HN 0.364 nan 8.150 nan 0.000 0.495 63 G N -0.757 108.025 108.800 -0.031 0.000 2.153 63 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.252 63 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.252 63 G C 0.012 174.901 174.900 -0.018 0.000 0.994 63 G CA 0.449 45.535 45.100 -0.024 0.000 0.698 63 G HN 0.420 nan 8.290 nan 0.000 0.521 64 I N 0.826 121.387 120.570 -0.016 0.000 2.395 64 I HA 0.415 4.585 4.170 -0.000 0.000 0.289 64 I C 0.643 176.753 176.117 -0.011 0.000 1.023 64 I CA -0.339 60.955 61.300 -0.009 0.000 1.350 64 I CB 1.261 39.261 38.000 0.001 0.000 1.409 64 I HN 0.183 nan 8.210 nan 0.000 0.507 65 E N 4.083 124.275 120.200 -0.013 0.000 2.277 65 E HA 0.548 4.898 4.350 -0.000 0.000 0.274 65 E C -1.221 175.375 176.600 -0.007 0.000 1.022 65 E CA -0.471 55.921 56.400 -0.013 0.000 0.853 65 E CB 1.997 31.686 29.700 -0.019 0.000 1.086 65 E HN 0.343 nan 8.360 nan 0.000 0.397 66 V N 2.022 121.937 119.914 0.001 0.000 2.623 66 V HA 0.735 4.855 4.120 -0.000 0.000 0.304 66 V C -1.412 174.694 176.094 0.020 0.000 1.054 66 V CA -0.426 61.883 62.300 0.015 0.000 0.882 66 V CB 1.485 33.325 31.823 0.029 0.000 1.002 66 V HN 0.737 nan 8.190 nan 0.000 0.424 67 A N 7.016 129.852 122.820 0.026 0.000 2.304 67 A HA 0.857 5.177 4.320 -0.000 0.000 0.323 67 A C -0.558 177.075 177.584 0.082 0.000 1.195 67 A CA -0.551 51.512 52.037 0.044 0.000 0.826 67 A CB 1.022 20.041 19.000 0.030 0.000 1.184 67 A HN 1.624 nan 8.150 nan 0.000 0.496 68 I N -0.166 120.459 120.570 0.092 0.000 2.437 68 I HA 0.800 4.970 4.170 -0.000 0.000 0.298 68 I C -0.981 175.250 176.117 0.190 0.000 0.984 68 I CA -0.673 60.697 61.300 0.117 0.000 1.214 68 I CB 1.275 39.316 38.000 0.068 0.000 1.365 68 I HN 0.459 nan 8.210 nan 0.000 0.469 69 F N 7.021 126.998 119.950 0.044 0.000 2.460 69 F HA 0.491 5.018 4.527 -0.000 0.000 0.341 69 F C -0.356 175.463 175.800 0.033 0.000 1.130 69 F CA -0.869 57.156 58.000 0.042 0.000 0.962 69 F CB 1.212 40.246 39.000 0.056 0.000 1.171 69 F HN 0.713 nan 8.300 nan 0.000 0.436 70 D N 2.256 122.316 120.400 -0.567 0.000 2.462 70 D HA 0.163 4.803 4.640 -0.000 0.000 0.221 70 D C 1.427 177.334 176.300 -0.655 0.000 1.173 70 D CA 0.026 53.740 54.000 -0.477 0.000 0.831 70 D CB 0.060 40.731 40.800 -0.215 0.000 1.001 70 D HN 0.636 nan 8.370 nan 0.000 0.499 71 G N 0.276 108.261 108.800 -1.359 0.000 3.155 71 G HA2 0.158 4.118 3.960 -0.000 0.000 0.213 71 G HA3 0.158 4.118 3.960 -0.000 0.000 0.213 71 G C 0.325 175.000 174.900 -0.375 0.000 1.196 71 G CA -0.264 44.356 45.100 -0.801 0.000 0.846 71 G HN 0.207 nan 8.290 nan 0.000 0.516 72 V N 1.237 120.958 119.914 -0.321 0.000 2.439 72 V HA 0.127 4.247 4.120 -0.000 0.000 0.271 72 V C 0.361 176.425 176.094 -0.050 0.000 1.040 72 V CA -0.551 61.710 62.300 -0.065 0.000 1.002 72 V CB 0.711 32.517 31.823 -0.028 0.000 1.000 72 V HN 0.375 nan 8.190 nan 0.000 0.477 73 E N 6.982 127.178 120.200 -0.007 0.000 2.373 73 E HA 0.240 4.590 4.350 -0.000 0.000 0.263 73 E C -2.301 174.296 176.600 -0.006 0.000 1.073 73 E CA -1.734 54.661 56.400 -0.007 0.000 0.894 73 E CB 0.657 30.362 29.700 0.009 0.000 1.008 73 E HN 0.487 nan 8.360 nan 0.000 0.420 74 P HA -0.002 nan 4.420 nan 0.000 0.276 74 P C -1.166 176.136 177.300 0.004 0.000 1.253 74 P CA 0.144 63.245 63.100 0.001 0.000 0.766 74 P CB 0.068 31.773 31.700 0.008 0.000 0.845 75 N N 1.138 119.836 118.700 -0.004 0.000 2.520 75 N HA -0.081 4.659 4.740 -0.000 0.000 0.277 75 N C -2.644 172.858 175.510 -0.014 0.000 1.292 75 N CA -0.540 52.501 53.050 -0.015 0.000 0.634 75 N CB -1.114 37.369 38.487 -0.007 0.000 0.903 75 N HN 0.337 nan 8.380 nan 0.000 0.537 76 P HA 0.098 nan 4.420 nan 0.000 0.268 76 P C -0.446 176.850 177.300 -0.007 0.000 1.205 76 P CA 0.246 63.345 63.100 -0.002 0.000 0.771 76 P CB 0.715 32.411 31.700 -0.006 0.000 0.858 77 K N 2.244 122.662 120.400 0.031 0.000 2.166 77 K HA 0.183 4.503 4.320 -0.000 0.000 0.245 77 K C 0.914 177.559 176.600 0.075 0.000 0.967 77 K CA -0.552 55.761 56.287 0.044 0.000 0.863 77 K CB 0.833 33.365 32.500 0.052 0.000 1.107 77 K HN 0.389 nan 8.250 nan 0.000 0.436 78 D N 0.000 120.468 120.400 0.112 0.000 2.149 78 D HA -0.190 4.450 4.640 -0.000 0.000 0.198 78 D C 1.222 177.582 176.300 0.099 0.000 0.990 78 D CA 2.013 56.105 54.000 0.152 0.000 0.839 78 D CB -0.739 40.178 40.800 0.195 0.000 0.948 78 D HN 0.658 nan 8.370 nan 0.000 0.460 79 T N -1.843 112.760 114.554 0.081 0.000 2.867 79 T HA -0.122 4.228 4.350 -0.000 0.000 0.268 79 T C 1.703 176.458 174.700 0.092 0.000 1.057 79 T CA 1.249 63.392 62.100 0.072 0.000 1.136 79 T CB -0.827 68.080 68.868 0.065 0.000 0.874 79 T HN 0.289 nan 8.240 nan 0.000 0.466 80 N N 1.090 119.865 118.700 0.125 0.000 2.120 80 N HA -0.055 4.685 4.740 -0.000 0.000 0.188 80 N C 1.825 177.396 175.510 0.102 0.000 1.024 80 N CA 1.073 54.255 53.050 0.221 0.000 0.852 80 N CB -0.365 38.262 38.487 0.233 0.000 1.003 80 N HN 0.156 nan 8.380 nan 0.000 0.424 81 V N 1.232 121.176 119.914 0.051 0.000 2.343 81 V HA -0.203 3.917 4.120 -0.000 0.000 0.247 81 V C 2.270 178.313 176.094 -0.086 0.000 1.051 81 V CA 1.591 63.878 62.300 -0.022 0.000 1.036 81 V CB -0.436 31.406 31.823 0.032 0.000 0.654 81 V HN 0.249 nan 8.190 nan 0.000 0.451 82 R N -0.407 120.073 120.500 -0.034 0.000 2.090 82 R HA -0.116 4.224 4.340 -0.000 0.000 0.228 82 R C 2.091 178.338 176.300 -0.088 0.000 1.110 82 R CA 1.460 57.535 56.100 -0.041 0.000 0.973 82 R CB -0.248 30.056 30.300 0.005 0.000 0.869 82 R HN 0.524 nan 8.270 nan 0.000 0.440 83 D N -0.663 119.680 120.400 -0.095 0.000 2.117 83 D HA -0.102 4.538 4.640 -0.000 0.000 0.197 83 D C 1.783 177.804 176.300 -0.466 0.000 0.987 83 D CA 1.534 55.462 54.000 -0.121 0.000 0.829 83 D CB -0.516 40.352 40.800 0.114 0.000 0.961 83 D HN 0.372 nan 8.370 nan 0.000 0.460 84 G N 0.886 109.096 108.800 -0.983 0.000 2.418 84 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 84 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 84 G C 1.610 176.257 174.900 -0.422 0.000 1.158 84 G CA 0.507 44.852 45.100 -1.258 0.000 0.771 84 G HN 0.238 nan 8.290 nan 0.000 0.545 85 L N 1.359 122.430 121.223 -0.253 0.000 2.083 85 L HA 0.132 4.472 4.340 -0.000 0.000 0.209 85 L C 2.984 179.855 176.870 0.002 0.000 1.083 85 L CA 2.023 56.811 54.840 -0.087 0.000 0.752 85 L CB -0.527 41.480 42.059 -0.087 0.000 0.899 85 L HN 0.226 nan 8.230 nan 0.000 0.433 86 A N -1.611 121.178 122.820 -0.052 0.000 2.015 86 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 86 A C 2.148 179.738 177.584 0.009 0.000 1.163 86 A CA 1.687 53.719 52.037 -0.008 0.000 0.646 86 A CB -0.699 18.293 19.000 -0.014 0.000 0.806 86 A HN 0.315 nan 8.150 nan 0.000 0.448 87 V N -1.842 118.064 119.914 -0.013 0.000 2.599 87 V HA -0.097 4.023 4.120 -0.000 0.000 0.245 87 V C 2.129 178.256 176.094 0.054 0.000 1.046 87 V CA 1.352 63.667 62.300 0.025 0.000 1.065 87 V CB -0.937 30.913 31.823 0.045 0.000 0.703 87 V HN 0.603 nan 8.190 nan 0.000 0.464 88 F N 1.338 121.246 119.950 -0.069 0.000 2.154 88 F HA -0.234 4.293 4.527 -0.000 0.000 0.301 88 F C 2.488 178.272 175.800 -0.027 0.000 1.087 88 F CA 1.941 59.915 58.000 -0.043 0.000 1.274 88 F CB -0.002 38.964 39.000 -0.056 0.000 1.009 88 F HN -0.018 nan 8.300 nan 0.000 0.485 89 R N -0.765 119.816 120.500 0.136 0.000 2.090 89 R HA 0.042 4.382 4.340 -0.000 0.000 0.219 89 R C 2.408 178.704 176.300 -0.007 0.000 1.100 89 R CA 0.740 56.878 56.100 0.064 0.000 0.991 89 R CB -0.356 30.010 30.300 0.109 0.000 0.893 89 R HN 0.155 nan 8.270 nan 0.000 0.443 90 R N 0.932 121.434 120.500 0.003 0.000 2.096 90 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 90 R C 0.929 177.213 176.300 -0.028 0.000 1.127 90 R CA 1.360 57.456 56.100 -0.006 0.000 0.968 90 R CB 0.207 30.512 30.300 0.008 0.000 0.861 90 R HN 0.083 nan 8.270 nan 0.000 0.440 91 E N 0.693 120.864 120.200 -0.048 0.000 2.479 91 E HA -0.021 4.329 4.350 -0.000 0.000 0.193 91 E C -0.420 176.104 176.600 -0.127 0.000 1.049 91 E CA 0.116 56.475 56.400 -0.069 0.000 0.870 91 E CB 0.333 30.002 29.700 -0.052 0.000 0.944 91 E HN 0.328 nan 8.360 nan 0.000 0.492 92 Q N -0.084 119.617 119.800 -0.165 0.000 2.436 92 Q HA -0.186 4.154 4.340 -0.000 0.000 0.362 92 Q C -0.661 175.138 176.000 -0.335 0.000 1.423 92 Q CA 0.157 55.832 55.803 -0.214 0.000 1.014 92 Q CB -2.076 26.590 28.738 -0.119 0.000 1.177 92 Q HN 0.242 nan 8.270 nan 0.000 0.324 93 C N 0.358 119.249 119.300 -0.681 0.000 2.362 93 C HA 0.299 4.759 4.460 -0.000 0.000 0.363 93 C C 1.580 176.173 174.990 -0.663 0.000 1.220 93 C CA -0.144 58.415 59.018 -0.766 0.000 2.379 93 C CB 1.429 28.567 27.740 -1.004 0.000 2.351 93 C HN 0.808 nan 8.230 nan 0.000 0.582 94 D N -0.788 119.440 120.400 -0.287 0.000 2.482 94 D HA 0.366 5.006 4.640 -0.000 0.000 0.251 94 D C -0.177 176.176 176.300 0.090 0.000 1.073 94 D CA 0.233 54.195 54.000 -0.063 0.000 0.892 94 D CB 0.434 41.207 40.800 -0.045 0.000 1.202 94 D HN 0.538 nan 8.370 nan 0.000 0.496 95 I N 0.321 120.956 120.570 0.108 0.000 3.006 95 I HA 0.390 4.560 4.170 -0.000 0.000 0.306 95 I C -1.608 174.635 176.117 0.211 0.000 1.250 95 I CA -0.928 60.466 61.300 0.156 0.000 0.996 95 I CB 2.223 40.274 38.000 0.085 0.000 1.261 95 I HN -0.267 nan 8.210 nan 0.000 0.442 96 I N 6.418 127.101 120.570 0.188 0.000 2.433 96 I HA 0.425 4.595 4.170 -0.000 0.000 0.292 96 I C -1.008 175.187 176.117 0.129 0.000 1.001 96 I CA -0.880 60.526 61.300 0.176 0.000 1.119 96 I CB 1.845 39.930 38.000 0.142 0.000 1.289 96 I HN 0.143 nan 8.210 nan 0.000 0.438 97 V N 4.330 124.322 119.914 0.130 0.000 2.349 97 V HA 0.266 4.386 4.120 -0.000 0.000 0.284 97 V C 0.251 176.427 176.094 0.135 0.000 1.014 97 V CA -0.633 61.739 62.300 0.120 0.000 0.826 97 V CB 1.417 33.301 31.823 0.102 0.000 1.009 97 V HN 0.844 nan 8.190 nan 0.000 0.431 98 T N 2.168 116.819 114.554 0.161 0.000 2.780 98 T HA 0.611 4.961 4.350 -0.000 0.000 0.294 98 T C -0.403 174.405 174.700 0.180 0.000 0.949 98 T CA -0.562 61.645 62.100 0.180 0.000 1.074 98 T CB 1.538 70.573 68.868 0.278 0.000 0.910 98 T HN 0.683 nan 8.240 nan 0.000 0.501 99 V N 3.063 123.036 119.914 0.098 0.000 2.444 99 V HA 0.883 5.003 4.120 -0.000 0.000 0.294 99 V C 0.158 176.244 176.094 -0.013 0.000 1.022 99 V CA 0.846 63.196 62.300 0.084 0.000 0.850 99 V CB 0.663 32.538 31.823 0.087 0.000 0.992 99 V HN 1.592 nan 8.190 nan 0.000 0.426 100 G N 4.135 112.910 108.800 -0.042 0.000 2.334 100 G HA2 0.448 4.408 3.960 -0.000 0.000 0.249 100 G HA3 0.448 4.408 3.960 -0.000 0.000 0.249 100 G C 0.068 174.871 174.900 -0.162 0.000 1.327 100 G CA 0.039 45.073 45.100 -0.110 0.000 0.979 100 G HN 1.455 nan 8.290 nan 0.000 0.471 101 G N -1.004 107.707 108.800 -0.148 0.000 2.582 101 G HA2 0.544 4.504 3.960 -0.000 0.000 0.232 101 G HA3 0.544 4.504 3.960 -0.000 0.000 0.232 101 G C 1.502 176.309 174.900 -0.155 0.000 1.458 101 G CA 0.729 45.799 45.100 -0.050 0.000 1.062 101 G HN 1.749 nan 8.290 nan 0.000 0.566 102 G N -0.496 108.332 108.800 0.048 0.000 2.432 102 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.219 102 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.219 102 G C 2.026 176.933 174.900 0.012 0.000 1.135 102 G CA 1.612 46.777 45.100 0.107 0.000 0.767 102 G HN 0.486 nan 8.290 nan 0.000 0.550 103 S N 1.573 117.250 115.700 -0.039 0.000 2.348 103 S HA -0.066 4.404 4.470 -0.000 0.000 0.221 103 S C 0.179 174.754 174.600 -0.043 0.000 1.033 103 S CA 1.600 59.780 58.200 -0.034 0.000 1.010 103 S CB -0.787 62.396 63.200 -0.029 0.000 0.891 103 S HN 0.306 nan 8.310 nan 0.000 0.442 104 P HA -0.053 nan 4.420 nan 0.000 0.218 104 P C 0.712 178.002 177.300 -0.017 0.000 1.149 104 P CA 1.178 64.232 63.100 -0.076 0.000 0.817 104 P CB -0.105 31.511 31.700 -0.140 0.000 0.785 105 H N -0.886 118.215 119.070 0.052 0.000 2.321 105 H HA -0.108 4.448 4.556 -0.000 0.000 0.300 105 H C 1.615 176.959 175.328 0.028 0.000 1.087 105 H CA 1.073 57.147 56.048 0.045 0.000 1.319 105 H CB -0.342 29.450 29.762 0.050 0.000 1.379 105 H HN 0.116 nan 8.280 nan 0.000 0.501 106 D N 0.031 120.508 120.400 0.128 0.000 2.117 106 D HA -0.152 4.488 4.640 -0.000 0.000 0.198 106 D C 2.287 178.606 176.300 0.032 0.000 0.982 106 D CA 0.745 54.777 54.000 0.054 0.000 0.828 106 D CB -0.645 40.162 40.800 0.012 0.000 0.967 106 D HN 0.335 nan 8.370 nan 0.000 0.464 107 C N 0.901 120.229 119.300 0.047 0.000 2.453 107 C HA 0.007 4.467 4.460 -0.000 0.000 0.277 107 C C 2.887 177.911 174.990 0.057 0.000 1.262 107 C CA 1.420 60.475 59.018 0.062 0.000 1.718 107 C CB -1.109 26.699 27.740 0.114 0.000 2.031 107 C HN 0.416 nan 8.230 nan 0.000 0.480 108 G N 0.104 108.950 108.800 0.078 0.000 2.446 108 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 108 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 108 G C 1.777 176.684 174.900 0.012 0.000 1.168 108 G CA 0.912 46.051 45.100 0.065 0.000 0.771 108 G HN 0.674 nan 8.290 nan 0.000 0.551 109 K N 0.141 120.552 120.400 0.019 0.000 2.097 109 K HA -0.034 4.286 4.320 -0.000 0.000 0.206 109 K C 2.753 179.326 176.600 -0.046 0.000 1.049 109 K CA 0.895 57.169 56.287 -0.020 0.000 0.933 109 K CB -0.353 32.141 32.500 -0.010 0.000 0.717 109 K HN 0.285 nan 8.250 nan 0.000 0.442 110 G N 1.539 110.324 108.800 -0.025 0.000 2.414 110 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.215 110 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.215 110 G C 1.515 176.383 174.900 -0.052 0.000 1.188 110 G CA 0.718 45.808 45.100 -0.018 0.000 0.783 110 G HN 0.120 nan 8.290 nan 0.000 0.537 111 I N 1.485 122.008 120.570 -0.079 0.000 2.151 111 I HA -0.165 4.005 4.170 -0.000 0.000 0.243 111 I C 3.116 179.078 176.117 -0.258 0.000 1.080 111 I CA 1.226 62.427 61.300 -0.166 0.000 1.339 111 I CB -0.609 37.286 38.000 -0.175 0.000 1.039 111 I HN 0.248 nan 8.210 nan 0.000 0.409 112 G N 1.162 109.826 108.800 -0.227 0.000 2.476 112 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 112 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 112 G C 1.679 176.475 174.900 -0.172 0.000 1.164 112 G CA 1.097 46.052 45.100 -0.242 0.000 0.768 112 G HN 0.348 nan 8.290 nan 0.000 0.560 113 I N 1.470 121.969 120.570 -0.120 0.000 2.127 113 I HA -0.221 3.949 4.170 -0.000 0.000 0.241 113 I C 3.270 179.369 176.117 -0.029 0.000 1.075 113 I CA 1.266 62.511 61.300 -0.091 0.000 1.334 113 I CB -0.259 37.639 38.000 -0.171 0.000 1.040 113 I HN 0.243 nan 8.210 nan 0.000 0.405 114 A N 0.361 123.145 122.820 -0.060 0.000 2.070 114 A HA -0.055 4.265 4.320 -0.000 0.000 0.220 114 A C 2.394 179.942 177.584 -0.060 0.000 1.159 114 A CA 1.604 53.626 52.037 -0.026 0.000 0.656 114 A CB -0.666 18.322 19.000 -0.020 0.000 0.800 114 A HN 0.467 nan 8.150 nan 0.000 0.453 115 A N -1.282 121.447 122.820 -0.153 0.000 2.067 115 A HA 0.124 4.444 4.320 -0.000 0.000 0.217 115 A C 1.796 179.313 177.584 -0.113 0.000 1.156 115 A CA 1.770 53.694 52.037 -0.189 0.000 0.683 115 A CB -0.246 18.462 19.000 -0.488 0.000 0.808 115 A HN 0.413 nan 8.150 nan 0.000 0.455 116 T N -1.662 112.823 114.554 -0.115 0.000 3.058 116 T HA 0.257 4.607 4.350 -0.000 0.000 0.278 116 T C -0.346 174.089 174.700 -0.442 0.000 0.974 116 T CA -0.117 61.847 62.100 -0.227 0.000 0.893 116 T CB -0.040 68.665 68.868 -0.270 0.000 1.138 116 T HN 0.501 nan 8.240 nan 0.000 0.529 117 H N 1.366 120.345 119.070 -0.152 0.000 2.529 117 H HA 0.544 5.100 4.556 -0.000 0.000 0.348 117 H C -0.349 174.981 175.328 0.004 0.000 1.079 117 H CA -1.014 54.933 56.048 -0.169 0.000 1.198 117 H CB 1.059 30.501 29.762 -0.533 0.000 1.521 117 H HN 0.033 nan 8.280 nan 0.000 0.514 118 E N 1.849 122.161 120.200 0.187 0.000 3.056 118 E HA -0.040 4.310 4.350 -0.000 0.000 0.264 118 E C 0.442 177.177 176.600 0.224 0.000 0.899 118 E CA 0.793 57.304 56.400 0.186 0.000 0.966 118 E CB 0.181 29.994 29.700 0.189 0.000 0.913 118 E HN 0.866 nan 8.360 nan 0.000 0.522 119 G N 4.678 113.554 108.800 0.126 0.000 2.635 119 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.264 119 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.264 119 G C -0.052 174.917 174.900 0.115 0.000 0.583 119 G CA 0.787 45.947 45.100 0.101 0.000 1.071 119 G HN 0.976 nan 8.290 nan 0.000 0.270 120 D N -0.571 119.898 120.400 0.115 0.000 7.254 120 D HA -0.164 4.476 4.640 -0.000 0.000 0.314 120 D C 1.069 177.478 176.300 0.182 0.000 2.495 120 D CA 0.775 54.834 54.000 0.099 0.000 1.805 120 D CB -0.993 39.825 40.800 0.031 0.000 1.106 120 D HN 1.040 nan 8.370 nan 0.000 1.132 121 L N -3.183 118.122 121.223 0.136 0.000 2.406 121 L HA 0.324 4.664 4.340 -0.000 0.000 0.228 121 L C 1.783 178.684 176.870 0.051 0.000 1.081 121 L CA -0.478 54.494 54.840 0.221 0.000 1.089 121 L CB -0.660 41.553 42.059 0.257 0.000 2.191 121 L HN 0.564 nan 8.230 nan 0.000 0.520 122 Y N 2.150 122.205 120.300 -0.408 0.000 2.315 122 Y HA -0.214 4.336 4.550 -0.000 0.000 0.288 122 Y C 2.727 178.363 175.900 -0.440 0.000 1.154 122 Y CA 2.252 59.869 58.100 -0.805 0.000 1.229 122 Y CB -0.442 37.620 38.460 -0.663 0.000 0.980 122 Y HN 0.430 nan 8.280 nan 0.000 0.540 123 Q N -1.083 118.494 119.800 -0.373 0.000 2.173 123 Q HA -0.260 4.080 4.340 -0.000 0.000 0.208 123 Q C 0.893 176.542 176.000 -0.585 0.000 0.989 123 Q CA 2.089 57.568 55.803 -0.541 0.000 0.872 123 Q CB -0.314 28.035 28.738 -0.648 0.000 0.909 123 Q HN 0.667 nan 8.270 nan 0.000 0.420 124 Y N -0.787 119.421 120.300 -0.153 0.000 2.493 124 Y HA 0.376 4.926 4.550 0.000 0.000 0.275 124 Y C 0.375 176.244 175.900 -0.052 0.000 1.183 124 Y CA -0.203 57.838 58.100 -0.099 0.000 1.258 124 Y CB 0.049 38.450 38.460 -0.098 0.000 1.108 124 Y HN 0.041 nan 8.280 nan 0.000 0.521 125 A N 0.757 123.574 122.820 -0.006 0.000 2.511 125 A HA 0.535 4.855 4.320 -0.000 0.000 0.242 125 A C 1.060 178.665 177.584 0.035 0.000 1.069 125 A CA 1.043 53.130 52.037 0.083 0.000 0.763 125 A CB -0.579 18.426 19.000 0.009 0.000 1.001 125 A HN 0.629 nan 8.150 nan 0.000 0.498 126 G N 0.957 109.812 108.800 0.093 0.000 2.270 126 G HA2 0.303 4.263 3.960 -0.000 0.000 0.268 126 G HA3 0.303 4.263 3.960 -0.000 0.000 0.268 126 G C -0.066 174.884 174.900 0.084 0.000 1.312 126 G CA -0.029 45.112 45.100 0.069 0.000 1.050 126 G HN 1.490 nan 8.290 nan 0.000 0.474 127 I N -0.950 119.662 120.570 0.071 0.000 5.825 127 I HA 0.667 4.837 4.170 -0.000 0.000 0.130 127 I C 1.003 177.160 176.117 0.066 0.000 1.093 127 I CA -0.107 61.238 61.300 0.075 0.000 1.332 127 I CB -0.521 37.524 38.000 0.075 0.000 1.366 127 I HN 0.429 nan 8.210 nan 0.000 0.614 128 E N 0.598 120.842 120.200 0.074 0.000 1.881 128 E HA 0.124 4.474 4.350 -0.000 0.000 0.264 128 E C 0.272 176.917 176.600 0.074 0.000 1.243 128 E CA 0.493 56.943 56.400 0.083 0.000 0.965 128 E CB -0.270 29.506 29.700 0.128 0.000 1.055 128 E HN 0.673 nan 8.360 nan 0.000 0.412 129 T N 0.527 115.113 114.554 0.053 0.000 3.010 129 T HA 0.210 4.560 4.350 -0.000 0.000 0.257 129 T C 0.318 175.052 174.700 0.057 0.000 1.020 129 T CA -0.421 61.734 62.100 0.093 0.000 0.938 129 T CB 0.266 69.223 68.868 0.149 0.000 1.049 129 T HN 0.067 nan 8.240 nan 0.000 0.522 130 L N 3.358 124.536 121.223 -0.076 0.000 2.312 130 L HA 0.525 4.865 4.340 -0.000 0.000 0.281 130 L C 1.465 178.358 176.870 0.039 0.000 1.070 130 L CA 0.093 54.819 54.840 -0.190 0.000 0.805 130 L CB 1.506 43.327 42.059 -0.396 0.000 1.174 130 L HN 0.393 nan 8.230 nan 0.000 0.434 131 T N -2.355 112.312 114.554 0.187 0.000 2.978 131 T HA 0.278 4.628 4.350 -0.000 0.000 0.248 131 T C 0.610 175.343 174.700 0.055 0.000 1.018 131 T CA -0.206 61.966 62.100 0.121 0.000 1.026 131 T CB 0.174 69.102 68.868 0.100 0.000 1.032 131 T HN 0.363 nan 8.240 nan 0.000 0.485 132 N N 3.040 121.743 118.700 0.005 0.000 2.399 132 N HA 0.434 5.174 4.740 -0.000 0.000 0.295 132 N C -3.019 172.396 175.510 -0.158 0.000 1.048 132 N CA -1.935 51.002 53.050 -0.189 0.000 0.886 132 N CB 1.643 39.854 38.487 -0.460 0.000 1.185 132 N HN 0.180 nan 8.380 nan 0.000 0.487 133 P HA 0.074 nan 4.420 nan 0.000 0.268 133 P C 0.128 177.355 177.300 -0.122 0.000 1.204 133 P CA 0.051 63.062 63.100 -0.147 0.000 0.768 133 P CB 0.852 32.501 31.700 -0.085 0.000 0.842 134 L N 4.255 125.409 121.223 -0.115 0.000 2.476 134 L HA 0.284 4.624 4.340 -0.000 0.000 0.255 134 L C -1.696 175.137 176.870 -0.062 0.000 1.218 134 L CA -1.985 52.802 54.840 -0.089 0.000 0.819 134 L CB -0.797 41.203 42.059 -0.099 0.000 1.119 134 L HN 0.229 nan 8.230 nan 0.000 0.485 135 P HA 0.112 nan 4.420 nan 0.000 0.269 135 P C -2.483 174.833 177.300 0.027 0.000 1.215 135 P CA -1.016 62.102 63.100 0.030 0.000 0.780 135 P CB -0.386 31.375 31.700 0.102 0.000 0.898 136 P HA 0.065 nan 4.420 nan 0.000 0.262 136 P C -0.508 176.826 177.300 0.057 0.000 1.182 136 P CA 0.945 64.072 63.100 0.045 0.000 0.761 136 P CB 0.296 32.029 31.700 0.054 0.000 0.795 137 I N 2.978 123.573 120.570 0.042 0.000 2.436 137 I HA 0.272 4.442 4.170 -0.000 0.000 0.289 137 I C -0.170 175.982 176.117 0.057 0.000 1.010 137 I CA -1.164 60.167 61.300 0.052 0.000 1.098 137 I CB 2.311 40.329 38.000 0.030 0.000 1.266 137 I HN -0.021 nan 8.210 nan 0.000 0.434 138 V N 5.536 125.495 119.914 0.075 0.000 2.334 138 V HA 0.506 4.626 4.120 -0.000 0.000 0.281 138 V C 0.358 176.507 176.094 0.091 0.000 1.016 138 V CA -0.552 61.795 62.300 0.078 0.000 0.832 138 V CB 1.422 33.291 31.823 0.077 0.000 0.999 138 V HN 0.823 nan 8.190 nan 0.000 0.439 139 A N 4.872 127.733 122.820 0.067 0.000 2.294 139 A HA 0.626 4.946 4.320 -0.000 0.000 0.316 139 A C -0.207 177.432 177.584 0.093 0.000 1.359 139 A CA -0.399 51.675 52.037 0.061 0.000 0.956 139 A CB 1.006 19.919 19.000 -0.146 0.000 1.155 139 A HN 1.110 nan 8.150 nan 0.000 0.544 140 V N 4.836 124.866 119.914 0.193 0.000 2.353 140 V HA 0.253 4.373 4.120 -0.000 0.000 0.264 140 V C 0.141 176.410 176.094 0.290 0.000 1.049 140 V CA -0.645 61.767 62.300 0.188 0.000 0.896 140 V CB 0.483 32.387 31.823 0.136 0.000 1.025 140 V HN 0.880 nan 8.190 nan 0.000 0.475 141 N N 4.117 122.958 118.700 0.236 0.000 2.524 141 N HA 0.281 5.021 4.740 -0.000 0.000 0.283 141 N C 0.247 175.875 175.510 0.195 0.000 1.142 141 N CA -0.098 53.128 53.050 0.294 0.000 0.984 141 N CB 1.912 40.522 38.487 0.205 0.000 1.155 141 N HN 0.721 nan 8.380 nan 0.000 0.467 142 T N 0.700 115.360 114.554 0.177 0.000 3.087 142 T HA 0.145 4.495 4.350 -0.000 0.000 0.283 142 T C -0.629 174.126 174.700 0.092 0.000 0.956 142 T CA 0.265 62.430 62.100 0.108 0.000 0.894 142 T CB 0.332 69.246 68.868 0.077 0.000 1.160 142 T HN 0.448 nan 8.240 nan 0.000 0.532 143 T N 1.806 116.431 114.554 0.118 0.000 2.879 143 T HA 0.599 4.949 4.350 -0.000 0.000 0.290 143 T C -0.419 174.350 174.700 0.115 0.000 0.993 143 T CA -0.448 61.715 62.100 0.104 0.000 0.975 143 T CB 1.480 70.413 68.868 0.108 0.000 0.981 143 T HN 0.046 nan 8.240 nan 0.000 0.439 144 A N 2.587 125.459 122.820 0.087 0.000 3.168 144 A HA 0.633 4.953 4.320 -0.000 0.000 0.260 144 A C 1.208 178.853 177.584 0.101 0.000 1.598 144 A CA 0.158 52.247 52.037 0.086 0.000 1.285 144 A CB -0.741 18.288 19.000 0.048 0.000 1.149 144 A HN 0.984 nan 8.150 nan 0.000 0.630 145 G N -0.535 108.353 108.800 0.147 0.000 2.652 145 G HA2 0.092 4.052 3.960 -0.000 0.000 0.187 145 G HA3 0.092 4.052 3.960 -0.000 0.000 0.187 145 G C 1.368 176.449 174.900 0.301 0.000 1.219 145 G CA 0.956 46.158 45.100 0.170 0.000 0.667 145 G HN 0.619 nan 8.290 nan 0.000 0.781 146 T N -1.302 113.444 114.554 0.320 0.000 2.894 146 T HA 0.368 4.718 4.350 -0.000 0.000 0.258 146 T C 1.856 176.794 174.700 0.397 0.000 1.043 146 T CA 1.832 64.184 62.100 0.420 0.000 1.141 146 T CB -0.210 68.842 68.868 0.306 0.000 0.873 146 T HN 1.795 nan 8.240 nan 0.000 0.449 147 A N 0.448 123.435 122.820 0.278 0.000 2.905 147 A HA -0.193 4.127 4.320 -0.000 0.000 0.260 147 A C 1.656 179.296 177.584 0.092 0.000 1.398 147 A CA 1.035 53.176 52.037 0.173 0.000 0.840 147 A CB -2.583 16.530 19.000 0.188 0.000 1.059 147 A HN 0.540 nan 8.150 nan 0.000 0.647 148 S N 0.136 115.920 115.700 0.140 0.000 2.447 148 S HA -0.126 4.344 4.470 -0.000 0.000 0.233 148 S C 1.876 176.429 174.600 -0.079 0.000 1.006 148 S CA 1.126 59.380 58.200 0.091 0.000 0.957 148 S CB -0.223 63.104 63.200 0.212 0.000 0.773 148 S HN 0.969 nan 8.310 nan 0.000 0.507 149 E N 0.707 120.753 120.200 -0.257 0.000 2.409 149 E HA -0.041 4.309 4.350 -0.000 0.000 0.198 149 E C 1.251 177.755 176.600 -0.161 0.000 1.024 149 E CA 0.678 56.854 56.400 -0.374 0.000 0.861 149 E CB -0.144 29.297 29.700 -0.431 0.000 0.788 149 E HN 0.389 nan 8.360 nan 0.000 0.521 150 V N 0.671 120.513 119.914 -0.119 0.000 3.346 150 V HA 0.130 4.250 4.120 -0.000 0.000 0.309 150 V C 0.151 176.147 176.094 -0.163 0.000 1.457 150 V CA 0.219 62.452 62.300 -0.112 0.000 1.069 150 V CB 0.812 32.582 31.823 -0.089 0.000 0.944 150 V HN 0.121 nan 8.190 nan 0.000 0.449 151 T N 0.643 115.107 114.554 -0.150 0.000 2.925 151 T HA 0.300 4.650 4.350 -0.000 0.000 0.285 151 T C 1.148 175.748 174.700 -0.166 0.000 1.021 151 T CA -0.565 61.428 62.100 -0.178 0.000 1.042 151 T CB 1.473 70.290 68.868 -0.086 0.000 1.037 151 T HN 0.438 nan 8.240 nan 0.000 0.481 152 R N 1.661 121.993 120.500 -0.281 0.000 2.276 152 R HA 0.091 4.431 4.340 -0.000 0.000 0.196 152 R C -0.384 175.730 176.300 -0.310 0.000 0.961 152 R CA 0.306 56.224 56.100 -0.304 0.000 1.024 152 R CB -0.253 29.838 30.300 -0.348 0.000 0.940 152 R HN 0.607 nan 8.270 nan 0.000 0.480 153 H N 0.035 119.077 119.070 -0.046 0.000 2.511 153 H HA 0.304 4.860 4.556 -0.000 0.000 0.346 153 H C -0.728 174.587 175.328 -0.023 0.000 1.128 153 H CA -0.289 55.750 56.048 -0.014 0.000 1.342 153 H CB 1.599 31.374 29.762 0.021 0.000 1.470 153 H HN 0.116 nan 8.280 nan 0.000 0.546 154 C N 4.368 123.723 119.300 0.091 0.000 2.381 154 C HA 0.586 5.046 4.460 -0.000 0.000 0.328 154 C C -0.778 174.185 174.990 -0.045 0.000 1.190 154 C CA -0.578 58.450 59.018 0.016 0.000 1.369 154 C CB -0.600 27.133 27.740 -0.013 0.000 2.029 154 C HN 0.739 nan 8.230 nan 0.000 0.448 155 V N 8.663 128.518 119.914 -0.097 0.000 2.444 155 V HA 0.783 4.903 4.120 -0.000 0.000 0.294 155 V C -1.462 174.446 176.094 -0.309 0.000 1.022 155 V CA -0.326 61.839 62.300 -0.225 0.000 0.850 155 V CB 1.376 33.096 31.823 -0.171 0.000 0.992 155 V HN 0.789 nan 8.190 nan 0.000 0.426 156 L N 4.292 125.156 121.223 -0.598 0.000 2.283 156 L HA 0.697 5.037 4.340 -0.000 0.000 0.259 156 L C 0.359 176.924 176.870 -0.508 0.000 1.027 156 L CA -0.406 54.127 54.840 -0.512 0.000 0.828 156 L CB 2.075 43.840 42.059 -0.489 0.000 1.380 156 L HN 0.677 nan 8.230 nan 0.000 0.425 157 T N 1.358 115.804 114.554 -0.180 0.000 2.767 157 T HA 0.257 4.607 4.350 -0.000 0.000 0.284 157 T C 0.159 174.945 174.700 0.144 0.000 0.973 157 T CA -0.387 61.701 62.100 -0.021 0.000 0.996 157 T CB 0.620 69.481 68.868 -0.013 0.000 0.927 157 T HN 0.380 nan 8.240 nan 0.000 0.456 158 N N 2.204 121.046 118.700 0.237 0.000 2.420 158 N HA 0.075 4.815 4.740 -0.000 0.000 0.262 158 N C 0.978 176.485 175.510 -0.004 0.000 1.144 158 N CA 0.218 53.322 53.050 0.091 0.000 0.952 158 N CB 1.094 39.461 38.487 -0.200 0.000 1.081 158 N HN 0.450 nan 8.380 nan 0.000 0.480 159 T N 2.663 117.215 114.554 -0.005 0.000 3.014 159 T HA -0.064 4.286 4.350 -0.000 0.000 0.263 159 T C 1.413 176.093 174.700 -0.033 0.000 1.078 159 T CA 0.628 62.723 62.100 -0.008 0.000 1.135 159 T CB 0.099 68.974 68.868 0.010 0.000 0.895 159 T HN 0.653 nan 8.240 nan 0.000 0.480 160 E N 0.967 121.128 120.200 -0.065 0.000 2.106 160 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 160 E C 2.184 178.740 176.600 -0.073 0.000 0.984 160 E CA 1.549 57.907 56.400 -0.069 0.000 0.806 160 E CB 0.108 29.755 29.700 -0.088 0.000 0.750 160 E HN 0.592 nan 8.360 nan 0.000 0.458 161 T N -3.256 111.234 114.554 -0.107 0.000 3.037 161 T HA 0.195 4.545 4.350 -0.000 0.000 0.251 161 T C 1.352 176.029 174.700 -0.038 0.000 1.079 161 T CA 1.143 63.194 62.100 -0.080 0.000 1.067 161 T CB 0.370 69.163 68.868 -0.125 0.000 0.948 161 T HN 0.306 nan 8.240 nan 0.000 0.496 162 K N -0.871 119.510 120.400 -0.032 0.000 3.472 162 K HA -0.005 4.315 4.320 -0.000 0.000 0.315 162 K C 0.619 177.226 176.600 0.012 0.000 1.320 162 K CA 1.544 57.827 56.287 -0.006 0.000 0.962 162 K CB -2.858 29.638 32.500 -0.006 0.000 1.251 162 K HN 1.735 nan 8.250 nan 0.000 0.443 163 V N 0.442 120.367 119.914 0.017 0.000 2.716 163 V HA 0.701 4.821 4.120 -0.000 0.000 0.304 163 V C 0.634 176.781 176.094 0.088 0.000 1.053 163 V CA -0.654 61.679 62.300 0.054 0.000 0.984 163 V CB 1.169 33.035 31.823 0.070 0.000 1.021 163 V HN 0.388 nan 8.190 nan 0.000 0.467 164 K N 3.161 123.608 120.400 0.078 0.000 2.174 164 K HA 0.646 4.966 4.320 -0.000 0.000 0.275 164 K C -0.974 175.732 176.600 0.177 0.000 1.015 164 K CA 0.034 56.349 56.287 0.048 0.000 0.933 164 K CB 1.194 33.663 32.500 -0.052 0.000 1.025 164 K HN 0.711 nan 8.250 nan 0.000 0.463 165 F N -1.032 118.960 119.950 0.070 0.000 2.598 165 F HA 0.723 5.250 4.527 0.000 0.000 0.327 165 F C -0.859 174.993 175.800 0.087 0.000 1.057 165 F CA -1.293 56.783 58.000 0.126 0.000 0.957 165 F CB 0.890 40.050 39.000 0.266 0.000 1.278 165 F HN 0.055 nan 8.300 nan 0.000 0.484 166 V N 2.709 122.764 119.914 0.235 0.000 2.623 166 V HA 0.438 4.558 4.120 -0.000 0.000 0.304 166 V C -0.473 175.744 176.094 0.206 0.000 1.054 166 V CA -0.740 61.630 62.300 0.118 0.000 0.882 166 V CB 1.699 33.585 31.823 0.105 0.000 1.002 166 V HN 0.730 nan 8.190 nan 0.000 0.424 167 I N 4.517 125.181 120.570 0.157 0.000 2.354 167 I HA 0.524 4.694 4.170 -0.000 0.000 0.292 167 I C -0.629 175.537 176.117 0.082 0.000 0.989 167 I CA -0.781 60.598 61.300 0.132 0.000 1.188 167 I CB 1.889 39.957 38.000 0.114 0.000 1.342 167 I HN 0.280 nan 8.210 nan 0.000 0.457 168 V N 5.189 125.144 119.914 0.068 0.000 2.378 168 V HA 0.594 4.714 4.120 -0.000 0.000 0.288 168 V C -0.209 175.869 176.094 -0.026 0.000 1.016 168 V CA -0.244 62.065 62.300 0.014 0.000 0.840 168 V CB 1.462 33.335 31.823 0.083 0.000 0.994 168 V HN 0.801 nan 8.190 nan 0.000 0.431 169 S N 4.752 120.402 115.700 -0.083 0.000 2.542 169 S HA 0.289 4.759 4.470 -0.000 0.000 0.276 169 S C 0.219 174.778 174.600 -0.069 0.000 1.148 169 S CA -0.653 57.506 58.200 -0.068 0.000 0.886 169 S CB 1.197 64.302 63.200 -0.158 0.000 1.109 169 S HN 0.878 nan 8.310 nan 0.000 0.458 170 W N 5.160 126.414 121.300 -0.077 0.000 2.468 170 W HA -0.003 4.657 4.660 -0.000 0.000 0.262 170 W C 0.679 177.164 176.519 -0.057 0.000 1.241 170 W CA 0.524 57.827 57.345 -0.071 0.000 1.232 170 W CB -0.543 28.889 29.460 -0.047 0.000 1.124 170 W HN 0.674 nan 8.180 nan 0.000 0.597 171 R N 0.776 120.832 120.500 -0.741 0.000 2.297 171 R HA 0.046 4.386 4.340 -0.000 0.000 0.197 171 R C 1.226 177.321 176.300 -0.343 0.000 0.943 171 R CA 0.609 56.268 56.100 -0.736 0.000 1.038 171 R CB -0.331 29.480 30.300 -0.815 0.000 0.957 171 R HN 0.392 nan 8.270 nan 0.000 0.484 172 N N 0.096 118.655 118.700 -0.235 0.000 2.422 172 N HA -0.003 4.737 4.740 -0.000 0.000 0.181 172 N C -0.428 175.017 175.510 -0.108 0.000 1.080 172 N CA -0.214 52.745 53.050 -0.151 0.000 0.893 172 N CB 0.278 38.689 38.487 -0.126 0.000 0.973 172 N HN -0.096 nan 8.380 nan 0.000 0.456 173 L N 2.661 123.826 121.223 -0.098 0.000 2.562 173 L HA 0.125 4.465 4.340 -0.000 0.000 0.271 173 L C -1.941 174.901 176.870 -0.047 0.000 1.167 173 L CA -1.560 53.243 54.840 -0.061 0.000 0.917 173 L CB -0.371 41.680 42.059 -0.014 0.000 1.187 173 L HN -0.095 nan 8.230 nan 0.000 0.482 174 P HA 0.067 nan 4.420 nan 0.000 0.266 174 P C 0.658 177.959 177.300 0.002 0.000 1.193 174 P CA 0.099 63.187 63.100 -0.020 0.000 0.770 174 P CB 0.543 32.227 31.700 -0.027 0.000 0.836 175 S N 0.003 115.714 115.700 0.017 0.000 2.370 175 S HA -0.036 4.434 4.470 -0.000 0.000 0.226 175 S C 0.837 175.467 174.600 0.050 0.000 1.033 175 S CA 0.980 59.201 58.200 0.035 0.000 1.011 175 S CB -0.161 63.065 63.200 0.043 0.000 0.852 175 S HN 0.337 nan 8.310 nan 0.000 0.457 176 V N 0.938 120.887 119.914 0.060 0.000 2.932 176 V HA 0.560 4.679 4.120 -0.000 0.000 0.307 176 V C -0.668 175.477 176.094 0.084 0.000 1.147 176 V CA -0.875 61.481 62.300 0.093 0.000 0.951 176 V CB 2.298 34.212 31.823 0.151 0.000 1.031 176 V HN 0.327 nan 8.190 nan 0.000 0.426 177 S N 4.499 120.260 115.700 0.101 0.000 2.503 177 S HA 0.859 5.329 4.470 -0.000 0.000 0.301 177 S C -1.025 173.686 174.600 0.184 0.000 1.087 177 S CA -0.620 57.636 58.200 0.093 0.000 1.042 177 S CB 1.552 64.783 63.200 0.051 0.000 1.043 177 S HN 0.554 nan 8.310 nan 0.000 0.489 178 I N 2.931 123.600 120.570 0.166 0.000 2.447 178 I HA 0.391 4.561 4.170 -0.000 0.000 0.287 178 I C -0.597 175.634 176.117 0.190 0.000 1.023 178 I CA -0.623 60.799 61.300 0.203 0.000 1.083 178 I CB 1.893 39.971 38.000 0.129 0.000 1.245 178 I HN 0.656 nan 8.210 nan 0.000 0.434 179 N N 5.045 123.896 118.700 0.252 0.000 2.706 179 N HA 0.159 4.899 4.740 -0.000 0.000 0.240 179 N C -1.326 174.318 175.510 0.223 0.000 1.039 179 N CA -0.337 52.853 53.050 0.232 0.000 0.888 179 N CB 1.435 40.080 38.487 0.263 0.000 1.128 179 N HN 0.526 nan 8.380 nan 0.000 0.512 180 D N 2.934 123.423 120.400 0.147 0.000 2.443 180 D HA 0.222 4.862 4.640 -0.000 0.000 0.221 180 D C -1.365 174.976 176.300 0.069 0.000 1.097 180 D CA -2.108 51.958 54.000 0.109 0.000 0.865 180 D CB 1.674 42.519 40.800 0.075 0.000 1.034 180 D HN 0.212 nan 8.370 nan 0.000 0.511 181 P HA -0.182 nan 4.420 nan 0.000 0.217 181 P C 1.629 178.930 177.300 0.001 0.000 1.148 181 P CA 0.355 63.447 63.100 -0.013 0.000 0.828 181 P CB 0.576 32.228 31.700 -0.080 0.000 0.783 182 L N -1.430 119.803 121.223 0.016 0.000 2.191 182 L HA -0.110 4.230 4.340 -0.000 0.000 0.212 182 L C 2.251 179.137 176.870 0.028 0.000 1.103 182 L CA 1.436 56.288 54.840 0.019 0.000 0.769 182 L CB -1.601 40.473 42.059 0.026 0.000 0.908 182 L HN -0.060 nan 8.230 nan 0.000 0.438 183 L N -1.573 119.674 121.223 0.039 0.000 2.554 183 L HA 0.011 4.351 4.340 -0.000 0.000 0.226 183 L C 1.881 178.774 176.870 0.039 0.000 1.137 183 L CA 1.189 56.056 54.840 0.045 0.000 0.863 183 L CB -0.563 41.533 42.059 0.062 0.000 0.985 183 L HN 0.297 nan 8.230 nan 0.000 0.451 184 M N -2.443 117.175 119.600 0.030 0.000 2.333 184 M HA 0.125 4.605 4.480 -0.000 0.000 0.257 184 M C 1.817 178.127 176.300 0.016 0.000 1.078 184 M CA 0.272 55.589 55.300 0.027 0.000 1.005 184 M CB 0.377 32.992 32.600 0.025 0.000 1.444 184 M HN 0.045 nan 8.290 nan 0.000 0.496 185 I N 0.881 121.458 120.570 0.012 0.000 2.335 185 I HA -0.189 3.981 4.170 -0.000 0.000 0.251 185 I C 2.257 178.379 176.117 0.008 0.000 1.129 185 I CA 1.374 62.677 61.300 0.006 0.000 1.402 185 I CB -0.403 37.599 38.000 0.004 0.000 1.069 185 I HN 0.393 nan 8.210 nan 0.000 0.424 186 G N 0.742 109.549 108.800 0.012 0.000 2.920 186 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.208 186 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.208 186 G C 0.556 175.463 174.900 0.012 0.000 1.159 186 G CA -0.274 44.833 45.100 0.011 0.000 0.784 186 G HN 0.273 nan 8.290 nan 0.000 0.535 187 K N 1.829 122.237 120.400 0.014 0.000 2.412 187 K HA 0.180 4.500 4.320 -0.000 0.000 0.284 187 K C -2.370 174.238 176.600 0.013 0.000 1.046 187 K CA -1.248 55.048 56.287 0.016 0.000 0.999 187 K CB 0.642 33.154 32.500 0.021 0.000 0.941 187 K HN 0.047 nan 8.250 nan 0.000 0.474 188 P HA -0.076 nan 4.420 nan 0.000 0.268 188 P C 0.394 177.700 177.300 0.009 0.000 1.208 188 P CA 0.046 63.152 63.100 0.009 0.000 0.777 188 P CB 0.713 32.418 31.700 0.009 0.000 0.875 189 A N 2.955 125.779 122.820 0.007 0.000 1.903 189 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 189 A C 2.143 179.730 177.584 0.006 0.000 1.191 189 A CA 2.562 54.602 52.037 0.006 0.000 0.638 189 A CB -1.737 17.265 19.000 0.004 0.000 0.823 189 A HN 0.580 nan 8.150 nan 0.000 0.451 190 A N -0.876 121.948 122.820 0.006 0.000 1.930 190 A HA 0.001 4.321 4.320 -0.000 0.000 0.217 190 A C 2.176 179.766 177.584 0.010 0.000 1.175 190 A CA 1.426 53.467 52.037 0.006 0.000 0.627 190 A CB -0.469 18.535 19.000 0.007 0.000 0.815 190 A HN 0.508 nan 8.150 nan 0.000 0.443 191 L N 0.049 121.280 121.223 0.014 0.000 2.056 191 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 191 L C 2.895 179.777 176.870 0.020 0.000 1.078 191 L CA 2.431 57.283 54.840 0.020 0.000 0.749 191 L CB -0.738 41.335 42.059 0.023 0.000 0.901 191 L HN 0.637 nan 8.230 nan 0.000 0.433 192 T N -2.123 112.440 114.554 0.016 0.000 2.951 192 T HA -0.046 4.304 4.350 -0.000 0.000 0.268 192 T C 1.849 176.554 174.700 0.009 0.000 1.073 192 T CA 1.002 63.112 62.100 0.016 0.000 1.134 192 T CB -0.063 68.813 68.868 0.014 0.000 0.884 192 T HN 0.356 nan 8.240 nan 0.000 0.479 193 A N 1.804 124.625 122.820 0.003 0.000 1.845 193 A HA 0.338 4.658 4.320 -0.000 0.000 0.215 193 A C 2.888 180.464 177.584 -0.013 0.000 1.195 193 A CA 2.019 54.053 52.037 -0.006 0.000 0.616 193 A CB -1.591 17.405 19.000 -0.007 0.000 0.832 193 A HN 0.786 nan 8.150 nan 0.000 0.443 194 A N -0.239 122.575 122.820 -0.009 0.000 1.865 194 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 194 A C 2.486 180.058 177.584 -0.019 0.000 1.191 194 A CA 3.020 55.046 52.037 -0.019 0.000 0.623 194 A CB -1.661 17.337 19.000 -0.003 0.000 0.826 194 A HN 0.837 nan 8.150 nan 0.000 0.444 195 T N -2.388 112.173 114.554 0.011 0.000 2.759 195 T HA -0.020 4.330 4.350 -0.000 0.000 0.269 195 T C 1.888 176.595 174.700 0.011 0.000 1.042 195 T CA 1.699 63.819 62.100 0.032 0.000 1.140 195 T CB -1.036 67.866 68.868 0.057 0.000 0.864 195 T HN 0.488 nan 8.240 nan 0.000 0.455 196 G N 1.458 110.259 108.800 0.001 0.000 2.418 196 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.217 196 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.217 196 G C 1.607 176.485 174.900 -0.037 0.000 1.158 196 G CA 0.929 46.025 45.100 -0.007 0.000 0.771 196 G HN 0.357 nan 8.290 nan 0.000 0.545 197 M N 0.785 120.350 119.600 -0.057 0.000 2.296 197 M HA 0.022 4.502 4.480 -0.000 0.000 0.265 197 M C 1.919 178.124 176.300 -0.159 0.000 1.064 197 M CA 0.848 56.093 55.300 -0.092 0.000 1.109 197 M CB -0.732 31.813 32.600 -0.091 0.000 1.396 197 M HN 0.200 nan 8.290 nan 0.000 0.430 198 D N 0.656 120.951 120.400 -0.175 0.000 2.084 198 D HA -0.072 4.568 4.640 -0.000 0.000 0.194 198 D C 1.941 177.954 176.300 -0.479 0.000 0.990 198 D CA 1.872 55.688 54.000 -0.306 0.000 0.826 198 D CB 0.084 40.806 40.800 -0.130 0.000 0.971 198 D HN 0.228 nan 8.370 nan 0.000 0.453 199 A N 0.992 123.697 122.820 -0.192 0.000 1.892 199 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 199 A C 2.497 180.061 177.584 -0.034 0.000 1.188 199 A CA 1.440 53.460 52.037 -0.028 0.000 0.631 199 A CB -1.126 17.917 19.000 0.073 0.000 0.822 199 A HN 0.438 nan 8.150 nan 0.000 0.447 200 L N -0.435 120.754 121.223 -0.057 0.000 2.043 200 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 200 L C 2.602 179.448 176.870 -0.039 0.000 1.075 200 L CA 2.469 57.286 54.840 -0.040 0.000 0.752 200 L CB -0.831 41.199 42.059 -0.049 0.000 0.891 200 L HN 0.459 nan 8.230 nan 0.000 0.432 201 T N -1.852 112.641 114.554 -0.102 0.000 2.777 201 T HA -0.205 4.145 4.350 -0.000 0.000 0.266 201 T C 1.547 176.280 174.700 0.055 0.000 1.040 201 T CA 1.461 63.525 62.100 -0.060 0.000 1.141 201 T CB -0.482 68.290 68.868 -0.159 0.000 0.868 201 T HN 0.554 nan 8.240 nan 0.000 0.444 202 H N 1.011 120.116 119.070 0.058 0.000 2.319 202 H HA -0.041 4.515 4.556 -0.000 0.000 0.297 202 H C 2.593 177.968 175.328 0.079 0.000 1.097 202 H CA 1.009 57.050 56.048 -0.012 0.000 1.285 202 H CB -0.141 29.629 29.762 0.013 0.000 1.368 202 H HN 0.388 nan 8.280 nan 0.000 0.495 203 A N 0.716 123.647 122.820 0.186 0.000 1.898 203 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 203 A C 2.614 180.255 177.584 0.094 0.000 1.181 203 A CA 1.662 53.772 52.037 0.122 0.000 0.620 203 A CB -0.858 18.174 19.000 0.054 0.000 0.819 203 A HN 0.358 nan 8.150 nan 0.000 0.442 204 V N -1.367 118.584 119.914 0.062 0.000 2.407 204 V HA -0.132 3.988 4.120 -0.000 0.000 0.245 204 V C 1.879 178.005 176.094 0.053 0.000 1.041 204 V CA 2.216 64.541 62.300 0.041 0.000 1.040 204 V CB -0.789 31.033 31.823 -0.001 0.000 0.671 204 V HN 0.568 nan 8.190 nan 0.000 0.455 205 E N 1.164 121.410 120.200 0.076 0.000 2.085 205 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 205 E C 2.375 179.021 176.600 0.076 0.000 0.994 205 E CA 1.645 58.092 56.400 0.079 0.000 0.801 205 E CB -0.405 29.366 29.700 0.117 0.000 0.743 205 E HN 0.753 nan 8.360 nan 0.000 0.453 206 A N 0.642 123.535 122.820 0.121 0.000 1.969 206 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 206 A C 1.986 179.637 177.584 0.112 0.000 1.169 206 A CA 1.083 53.200 52.037 0.132 0.000 0.635 206 A CB -0.598 18.517 19.000 0.191 0.000 0.810 206 A HN 0.333 nan 8.150 nan 0.000 0.445 207 Y N 1.101 121.378 120.300 -0.038 0.000 2.242 207 Y HA -0.083 4.467 4.550 -0.000 0.000 0.291 207 Y C 1.823 177.651 175.900 -0.121 0.000 1.137 207 Y CA 1.436 59.484 58.100 -0.087 0.000 1.181 207 Y CB -0.086 38.303 38.460 -0.118 0.000 0.989 207 Y HN 0.441 nan 8.280 nan 0.000 0.527 208 I N -2.516 117.942 120.570 -0.186 0.000 3.956 208 I HA 0.218 4.388 4.170 -0.000 0.000 0.333 208 I C 1.096 177.119 176.117 -0.155 0.000 1.302 208 I CA -0.017 61.122 61.300 -0.268 0.000 1.122 208 I CB -0.359 37.474 38.000 -0.279 0.000 1.013 208 I HN 0.006 nan 8.210 nan 0.000 0.405 209 S N 1.858 117.502 115.700 -0.093 0.000 2.559 209 S HA 0.021 4.491 4.470 -0.000 0.000 0.282 209 S C 1.257 175.808 174.600 -0.082 0.000 1.336 209 S CA -0.000 58.161 58.200 -0.064 0.000 1.037 209 S CB 0.684 63.877 63.200 -0.013 0.000 0.853 209 S HN 0.420 nan 8.310 nan 0.000 0.523 210 K N 1.489 121.835 120.400 -0.091 0.000 2.209 210 K HA -0.071 4.249 4.320 -0.000 0.000 0.204 210 K C 0.426 177.016 176.600 -0.017 0.000 1.048 210 K CA 1.256 57.491 56.287 -0.087 0.000 0.940 210 K CB -0.109 32.295 32.500 -0.159 0.000 0.729 210 K HN 0.602 nan 8.250 nan 0.000 0.451 211 D N 0.517 120.923 120.400 0.010 0.000 2.342 211 D HA 0.079 4.719 4.640 -0.000 0.000 0.221 211 D C 0.108 176.452 176.300 0.073 0.000 1.101 211 D CA 0.076 54.154 54.000 0.130 0.000 0.837 211 D CB 0.214 41.088 40.800 0.124 0.000 0.938 211 D HN 0.100 nan 8.370 nan 0.000 0.508 212 A N 1.818 124.621 122.820 -0.027 0.000 2.445 212 A HA 0.352 4.672 4.320 -0.000 0.000 0.242 212 A C 0.693 178.127 177.584 -0.250 0.000 1.075 212 A CA -0.165 51.801 52.037 -0.118 0.000 0.777 212 A CB 0.321 19.235 19.000 -0.144 0.000 1.013 212 A HN 0.334 nan 8.150 nan 0.000 0.493 213 N N 0.971 119.472 118.700 -0.330 0.000 2.825 213 N HA 0.330 5.070 4.740 -0.000 0.000 0.253 213 N C -2.936 172.436 175.510 -0.230 0.000 1.426 213 N CA -1.655 51.138 53.050 -0.429 0.000 0.851 213 N CB 1.211 39.092 38.487 -1.010 0.000 1.470 213 N HN 0.086 nan 8.380 nan 0.000 0.517 214 P HA -0.144 nan 4.420 nan 0.000 0.217 214 P C 1.560 178.802 177.300 -0.096 0.000 1.151 214 P CA 0.992 64.034 63.100 -0.097 0.000 0.849 214 P CB 0.292 31.942 31.700 -0.084 0.000 0.787 215 V N -1.148 118.676 119.914 -0.150 0.000 2.323 215 V HA -0.209 3.911 4.120 -0.000 0.000 0.244 215 V C 2.445 178.499 176.094 -0.068 0.000 1.041 215 V CA 2.403 64.604 62.300 -0.165 0.000 1.025 215 V CB -1.738 29.915 31.823 -0.283 0.000 0.656 215 V HN 0.161 nan 8.190 nan 0.000 0.451 216 T N -0.123 114.421 114.554 -0.017 0.000 2.684 216 T HA -0.224 4.126 4.350 -0.000 0.000 0.267 216 T C 1.659 176.404 174.700 0.076 0.000 1.036 216 T CA 1.960 64.108 62.100 0.079 0.000 1.148 216 T CB -0.428 68.449 68.868 0.015 0.000 0.863 216 T HN 0.490 nan 8.240 nan 0.000 0.436 217 D N 0.990 121.427 120.400 0.062 0.000 2.182 217 D HA -0.032 4.608 4.640 -0.000 0.000 0.201 217 D C 2.258 178.590 176.300 0.052 0.000 0.986 217 D CA 1.095 55.189 54.000 0.156 0.000 0.847 217 D CB -0.531 40.405 40.800 0.226 0.000 0.942 217 D HN 0.427 nan 8.370 nan 0.000 0.467 218 A N 1.183 124.010 122.820 0.012 0.000 1.873 218 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 218 A C 2.350 179.923 177.584 -0.018 0.000 1.193 218 A CA 2.742 54.767 52.037 -0.019 0.000 0.629 218 A CB -0.902 18.078 19.000 -0.035 0.000 0.826 218 A HN 0.268 nan 8.150 nan 0.000 0.447 219 A N -0.546 122.285 122.820 0.018 0.000 1.873 219 A HA 0.209 4.529 4.320 -0.000 0.000 0.215 219 A C 2.534 180.120 177.584 0.004 0.000 1.186 219 A CA 2.150 54.201 52.037 0.024 0.000 0.616 219 A CB -1.057 17.986 19.000 0.072 0.000 0.823 219 A HN 1.120 nan 8.150 nan 0.000 0.442 220 A N -0.606 122.222 122.820 0.013 0.000 1.898 220 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 220 A C 2.268 179.761 177.584 -0.152 0.000 1.181 220 A CA 1.786 53.813 52.037 -0.015 0.000 0.620 220 A CB -0.542 18.495 19.000 0.063 0.000 0.819 220 A HN 0.524 nan 8.150 nan 0.000 0.442 221 M N -1.395 118.060 119.600 -0.241 0.000 2.086 221 M HA -0.223 4.257 4.480 -0.000 0.000 0.261 221 M C 2.493 178.677 176.300 -0.194 0.000 1.067 221 M CA 2.143 57.242 55.300 -0.336 0.000 1.116 221 M CB -0.316 32.097 32.600 -0.313 0.000 1.348 221 M HN 0.557 nan 8.290 nan 0.000 0.407 222 Q N 0.516 120.242 119.800 -0.124 0.000 2.084 222 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 222 Q C 1.927 177.881 176.000 -0.077 0.000 0.978 222 Q CA 2.279 58.027 55.803 -0.091 0.000 0.844 222 Q CB -0.330 28.370 28.738 -0.064 0.000 0.898 222 Q HN 0.471 nan 8.270 nan 0.000 0.426 223 A N 0.350 123.137 122.820 -0.055 0.000 1.892 223 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 223 A C 2.127 179.682 177.584 -0.048 0.000 1.188 223 A CA 1.788 53.810 52.037 -0.025 0.000 0.631 223 A CB -0.884 18.125 19.000 0.015 0.000 0.822 223 A HN 0.507 nan 8.150 nan 0.000 0.447 224 I N -1.377 119.142 120.570 -0.085 0.000 2.179 224 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 224 I C 2.702 178.762 176.117 -0.095 0.000 1.088 224 I CA 1.753 62.996 61.300 -0.095 0.000 1.357 224 I CB -0.331 37.582 38.000 -0.145 0.000 1.051 224 I HN 0.328 nan 8.210 nan 0.000 0.409 225 R N 1.085 121.517 120.500 -0.113 0.000 2.080 225 R HA -0.179 4.161 4.340 -0.000 0.000 0.236 225 R C 2.339 178.566 176.300 -0.122 0.000 1.137 225 R CA 1.678 57.710 56.100 -0.113 0.000 0.943 225 R CB -0.302 29.927 30.300 -0.118 0.000 0.846 225 R HN 0.281 nan 8.270 nan 0.000 0.431 226 L N -0.044 121.104 121.223 -0.124 0.000 2.046 226 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 226 L C 2.364 179.173 176.870 -0.101 0.000 1.077 226 L CA 1.260 56.007 54.840 -0.155 0.000 0.747 226 L CB -0.291 41.710 42.059 -0.098 0.000 0.896 226 L HN 0.289 nan 8.230 nan 0.000 0.432 227 I N -0.339 120.196 120.570 -0.059 0.000 2.315 227 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 227 I C 2.699 178.791 176.117 -0.041 0.000 1.117 227 I CA 1.042 62.321 61.300 -0.035 0.000 1.404 227 I CB -0.364 37.622 38.000 -0.023 0.000 1.071 227 I HN 0.163 nan 8.210 nan 0.000 0.419 228 A N 0.576 123.364 122.820 -0.054 0.000 2.019 228 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 228 A C 2.267 179.822 177.584 -0.049 0.000 1.164 228 A CA 1.371 53.379 52.037 -0.049 0.000 0.644 228 A CB -0.435 18.533 19.000 -0.053 0.000 0.805 228 A HN 0.367 nan 8.150 nan 0.000 0.449 229 R N -1.222 119.237 120.500 -0.070 0.000 2.334 229 R HA 0.189 4.529 4.340 -0.000 0.000 0.216 229 R C 0.545 176.823 176.300 -0.038 0.000 0.905 229 R CA 0.406 56.464 56.100 -0.071 0.000 1.064 229 R CB 0.182 30.404 30.300 -0.129 0.000 1.046 229 R HN 0.493 nan 8.270 nan 0.000 0.508 230 N N -0.755 117.932 118.700 -0.020 0.000 2.200 230 N HA -0.028 4.712 4.740 -0.000 0.000 0.233 230 N C 1.178 176.704 175.510 0.027 0.000 1.236 230 N CA 0.007 53.076 53.050 0.031 0.000 0.845 230 N CB 0.352 38.885 38.487 0.076 0.000 1.257 230 N HN -0.019 nan 8.380 nan 0.000 0.472 231 L N 2.881 124.108 121.223 0.007 0.000 1.970 231 L HA -0.034 4.306 4.340 -0.000 0.000 0.212 231 L C 2.330 179.203 176.870 0.005 0.000 1.071 231 L CA 1.816 56.659 54.840 0.005 0.000 0.751 231 L CB -0.631 41.424 42.059 -0.006 0.000 0.889 231 L HN 0.002 nan 8.230 nan 0.000 0.432 232 R N -1.020 119.481 120.500 0.001 0.000 2.112 232 R HA -0.279 4.061 4.340 -0.000 0.000 0.242 232 R C 2.221 178.526 176.300 0.008 0.000 1.137 232 R CA 2.257 58.358 56.100 0.002 0.000 0.944 232 R CB -0.413 29.886 30.300 -0.001 0.000 0.857 232 R HN 0.483 nan 8.270 nan 0.000 0.435 233 Q N -0.427 119.382 119.800 0.014 0.000 2.084 233 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 233 Q C 2.063 178.074 176.000 0.018 0.000 0.978 233 Q CA 1.919 57.734 55.803 0.020 0.000 0.844 233 Q CB -0.223 28.535 28.738 0.035 0.000 0.898 233 Q HN 0.411 nan 8.270 nan 0.000 0.426 234 A N 0.197 123.028 122.820 0.020 0.000 1.898 234 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 234 A C 2.253 179.843 177.584 0.009 0.000 1.181 234 A CA 1.641 53.687 52.037 0.014 0.000 0.620 234 A CB -0.983 18.027 19.000 0.016 0.000 0.819 234 A HN 0.351 nan 8.150 nan 0.000 0.442 235 V N -2.131 117.787 119.914 0.007 0.000 2.667 235 V HA 0.085 4.205 4.120 -0.000 0.000 0.252 235 V C 2.369 178.466 176.094 0.005 0.000 1.065 235 V CA 1.797 64.100 62.300 0.005 0.000 1.083 235 V CB -0.873 30.951 31.823 0.002 0.000 0.692 235 V HN 0.516 nan 8.190 nan 0.000 0.468 236 A N 0.313 123.136 122.820 0.005 0.000 1.898 236 A HA 0.199 4.519 4.320 -0.000 0.000 0.216 236 A C 1.242 178.829 177.584 0.005 0.000 1.181 236 A CA 1.905 53.945 52.037 0.005 0.000 0.620 236 A CB -0.314 18.690 19.000 0.006 0.000 0.819 236 A HN 0.746 nan 8.150 nan 0.000 0.442 237 L N -1.687 119.540 121.223 0.006 0.000 2.555 237 L HA 0.596 4.936 4.340 -0.000 0.000 0.264 237 L C 0.872 177.745 176.870 0.004 0.000 0.972 237 L CA 0.337 55.180 54.840 0.005 0.000 0.876 237 L CB 1.286 43.348 42.059 0.005 0.000 1.216 237 L HN 0.118 nan 8.230 nan 0.000 0.415 238 G N 1.081 109.882 108.800 0.003 0.000 2.559 238 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.216 238 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.216 238 G C 0.936 175.836 174.900 -0.001 0.000 1.126 238 G CA 0.828 45.929 45.100 0.002 0.000 0.778 238 G HN 0.691 nan 8.290 nan 0.000 0.543 239 S N -0.286 115.413 115.700 -0.001 0.000 2.556 239 S HA 0.122 4.592 4.470 -0.000 0.000 0.216 239 S C 0.825 175.421 174.600 -0.007 0.000 0.970 239 S CA -0.535 57.663 58.200 -0.004 0.000 0.912 239 S CB 0.007 63.206 63.200 -0.001 0.000 0.790 239 S HN 0.167 nan 8.310 nan 0.000 0.504 240 N N 2.633 121.330 118.700 -0.006 0.000 2.406 240 N HA 0.104 4.844 4.740 -0.000 0.000 0.269 240 N C 0.795 176.291 175.510 -0.024 0.000 1.210 240 N CA -0.113 52.932 53.050 -0.008 0.000 0.966 240 N CB 0.050 38.538 38.487 0.003 0.000 1.293 240 N HN 0.389 nan 8.380 nan 0.000 0.491 241 L N 2.808 124.010 121.223 -0.035 0.000 2.046 241 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 241 L C 2.166 178.971 176.870 -0.109 0.000 1.077 241 L CA 1.547 56.352 54.840 -0.059 0.000 0.747 241 L CB -0.096 41.934 42.059 -0.048 0.000 0.896 241 L HN 0.679 nan 8.230 nan 0.000 0.432 242 Q N -0.456 119.278 119.800 -0.110 0.000 2.061 242 Q HA -0.238 4.102 4.340 -0.000 0.000 0.204 242 Q C 2.122 178.015 176.000 -0.180 0.000 0.984 242 Q CA 1.994 57.673 55.803 -0.206 0.000 0.846 242 Q CB -0.068 28.602 28.738 -0.114 0.000 0.902 242 Q HN 0.611 nan 8.270 nan 0.000 0.421 243 A N 0.586 123.393 122.820 -0.021 0.000 1.902 243 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 243 A C 2.079 179.664 177.584 0.001 0.000 1.181 243 A CA 1.472 53.544 52.037 0.058 0.000 0.623 243 A CB -0.469 18.560 19.000 0.049 0.000 0.818 243 A HN 0.250 nan 8.150 nan 0.000 0.443 244 R N -0.057 120.411 120.500 -0.053 0.000 2.080 244 R HA -0.103 4.237 4.340 -0.000 0.000 0.236 244 R C 2.108 178.305 176.300 -0.171 0.000 1.137 244 R CA 1.811 57.865 56.100 -0.077 0.000 0.943 244 R CB -0.739 29.525 30.300 -0.061 0.000 0.846 244 R HN 0.737 nan 8.270 nan 0.000 0.431 245 E N -1.185 118.850 120.200 -0.275 0.000 2.086 245 E HA -0.269 4.081 4.350 -0.000 0.000 0.205 245 E C 1.830 177.952 176.600 -0.796 0.000 1.027 245 E CA 1.774 57.835 56.400 -0.565 0.000 0.830 245 E CB -0.224 29.165 29.700 -0.518 0.000 0.751 245 E HN 0.308 nan 8.360 nan 0.000 0.456 246 Y N -0.441 119.637 120.300 -0.369 0.000 2.181 246 Y HA -0.185 4.365 4.550 -0.000 0.000 0.288 246 Y C 2.328 178.140 175.900 -0.146 0.000 1.146 246 Y CA 0.880 58.865 58.100 -0.192 0.000 1.164 246 Y CB -0.383 38.048 38.460 -0.047 0.000 0.982 246 Y HN 0.126 nan 8.280 nan 0.000 0.515 247 M N -0.665 118.960 119.600 0.041 0.000 2.159 247 M HA -0.156 4.324 4.480 -0.000 0.000 0.263 247 M C 2.434 178.728 176.300 -0.011 0.000 1.063 247 M CA 1.541 56.851 55.300 0.017 0.000 1.110 247 M CB -1.614 30.994 32.600 0.013 0.000 1.374 247 M HN 0.263 nan 8.290 nan 0.000 0.411 248 A N -0.404 122.353 122.820 -0.105 0.000 1.883 248 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 248 A C 1.924 179.509 177.584 0.002 0.000 1.186 248 A CA 1.549 53.536 52.037 -0.084 0.000 0.624 248 A CB -1.014 17.883 19.000 -0.172 0.000 0.822 248 A HN 0.437 nan 8.150 nan 0.000 0.444 249 Y N -0.174 120.117 120.300 -0.015 0.000 2.242 249 Y HA 0.001 4.551 4.550 -0.000 0.000 0.291 249 Y C 2.939 178.797 175.900 -0.070 0.000 1.137 249 Y CA 0.127 58.155 58.100 -0.119 0.000 1.181 249 Y CB -1.330 37.080 38.460 -0.085 0.000 0.989 249 Y HN 0.322 nan 8.280 nan 0.000 0.527 250 A N -0.784 122.115 122.820 0.131 0.000 1.902 250 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 250 A C 2.599 180.235 177.584 0.086 0.000 1.181 250 A CA 2.070 54.154 52.037 0.079 0.000 0.623 250 A CB -1.145 17.887 19.000 0.053 0.000 0.818 250 A HN 0.383 nan 8.150 nan 0.000 0.443 251 S N -0.877 114.881 115.700 0.097 0.000 2.383 251 S HA -0.116 4.354 4.470 -0.000 0.000 0.227 251 S C 1.928 176.614 174.600 0.143 0.000 1.026 251 S CA 1.389 59.673 58.200 0.141 0.000 0.981 251 S CB -0.454 62.828 63.200 0.136 0.000 0.818 251 S HN 0.515 nan 8.310 nan 0.000 0.472 252 L N 1.360 122.637 121.223 0.089 0.000 2.056 252 L HA 0.112 4.452 4.340 -0.000 0.000 0.207 252 L C 2.049 178.934 176.870 0.024 0.000 1.078 252 L CA 1.668 56.535 54.840 0.045 0.000 0.749 252 L CB -0.582 41.473 42.059 -0.006 0.000 0.901 252 L HN 0.362 nan 8.230 nan 0.000 0.433 253 L N -0.475 120.762 121.223 0.023 0.000 2.027 253 L HA -0.124 4.216 4.340 -0.000 0.000 0.206 253 L C 2.725 179.636 176.870 0.068 0.000 1.074 253 L CA 1.187 56.041 54.840 0.023 0.000 0.745 253 L CB -0.943 41.120 42.059 0.007 0.000 0.898 253 L HN 0.358 nan 8.230 nan 0.000 0.433 254 A N 0.283 123.176 122.820 0.121 0.000 1.948 254 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 254 A C 2.379 180.126 177.584 0.272 0.000 1.177 254 A CA 1.895 54.061 52.037 0.215 0.000 0.636 254 A CB -1.323 17.846 19.000 0.283 0.000 0.815 254 A HN 0.470 nan 8.150 nan 0.000 0.449 255 G N -0.552 108.355 108.800 0.177 0.000 2.433 255 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.216 255 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.216 255 G C 1.618 176.364 174.900 -0.257 0.000 1.186 255 G CA 1.212 46.283 45.100 -0.049 0.000 0.779 255 G HN 0.484 nan 8.290 nan 0.000 0.543 256 M N 0.921 120.440 119.600 -0.135 0.000 2.202 256 M HA 0.012 4.492 4.480 -0.000 0.000 0.262 256 M C 2.900 179.101 176.300 -0.165 0.000 1.063 256 M CA 1.288 56.479 55.300 -0.181 0.000 1.097 256 M CB -0.176 32.401 32.600 -0.038 0.000 1.382 256 M HN 0.330 nan 8.290 nan 0.000 0.413 257 A N 0.718 123.523 122.820 -0.025 0.000 1.840 257 A HA -0.137 4.183 4.320 -0.000 0.000 0.214 257 A C 1.988 179.592 177.584 0.034 0.000 1.198 257 A CA 1.488 53.554 52.037 0.050 0.000 0.608 257 A CB -1.043 18.028 19.000 0.119 0.000 0.839 257 A HN 0.620 nan 8.150 nan 0.000 0.443 258 F N 0.905 120.839 119.950 -0.027 0.000 2.186 258 F HA -0.108 4.419 4.527 -0.000 0.000 0.299 258 F C 1.801 177.582 175.800 -0.031 0.000 1.090 258 F CA 1.473 59.449 58.000 -0.040 0.000 1.307 258 F CB -0.621 38.325 39.000 -0.090 0.000 1.019 258 F HN 0.308 nan 8.300 nan 0.000 0.489 259 N N 0.928 119.151 118.700 -0.795 0.000 2.247 259 N HA -0.264 4.476 4.740 -0.000 0.000 0.189 259 N C 0.702 176.078 175.510 -0.223 0.000 1.009 259 N CA 1.873 54.592 53.050 -0.553 0.000 0.872 259 N CB -0.304 37.833 38.487 -0.582 0.000 0.980 259 N HN 0.594 nan 8.380 nan 0.000 0.436 260 N N -1.107 117.484 118.700 -0.182 0.000 2.332 260 N HA 0.184 4.924 4.740 -0.000 0.000 0.190 260 N C 1.003 176.535 175.510 0.036 0.000 1.117 260 N CA 0.249 53.243 53.050 -0.093 0.000 0.883 260 N CB 0.470 38.833 38.487 -0.207 0.000 1.089 260 N HN 0.125 nan 8.380 nan 0.000 0.480 261 A N 0.252 123.105 122.820 0.055 0.000 2.288 261 A HA 0.258 4.578 4.320 -0.000 0.000 0.216 261 A C -0.001 177.649 177.584 0.110 0.000 1.199 261 A CA -0.118 51.968 52.037 0.081 0.000 0.891 261 A CB 0.096 19.133 19.000 0.061 0.000 0.923 261 A HN 0.167 nan 8.150 nan 0.000 0.500 262 N N -1.833 116.965 118.700 0.163 0.000 6.535 262 N HA -0.149 4.591 4.740 -0.000 0.000 0.409 262 N C -0.367 175.234 175.510 0.152 0.000 0.975 262 N CA 1.258 54.423 53.050 0.191 0.000 1.813 262 N CB -0.776 37.800 38.487 0.148 0.000 0.751 262 N HN 0.260 nan 8.380 nan 0.000 0.467 263 L N -0.777 120.506 121.223 0.101 0.000 2.790 263 L HA 0.872 5.212 4.340 -0.000 0.000 0.219 263 L C 1.626 178.545 176.870 0.082 0.000 2.006 263 L CA 0.050 54.923 54.840 0.055 0.000 2.500 263 L CB 0.335 42.346 42.059 -0.081 0.000 2.732 263 L HN 0.853 nan 8.230 nan 0.000 0.605 264 G N -2.598 106.275 108.800 0.121 0.000 2.694 264 G HA2 0.194 4.154 3.960 -0.000 0.000 0.246 264 G HA3 0.194 4.154 3.960 -0.000 0.000 0.246 264 G C -0.606 174.447 174.900 0.256 0.000 1.205 264 G CA -0.274 44.912 45.100 0.144 0.000 0.891 264 G HN 0.185 nan 8.290 nan 0.000 0.515 265 Y N 0.334 120.659 120.300 0.042 0.000 2.421 265 Y HA -0.018 4.532 4.550 0.000 0.000 0.292 265 Y C 3.060 178.911 175.900 -0.083 0.000 1.136 265 Y CA 0.871 58.960 58.100 -0.019 0.000 1.255 265 Y CB -0.777 37.663 38.460 -0.034 0.000 0.991 265 Y HN 0.085 nan 8.280 nan 0.000 0.552 266 V N -0.732 119.240 119.914 0.098 0.000 2.261 266 V HA -0.318 3.802 4.120 -0.000 0.000 0.246 266 V C 2.049 178.044 176.094 -0.164 0.000 1.047 266 V CA 2.320 64.586 62.300 -0.056 0.000 1.015 266 V CB -0.825 30.957 31.823 -0.068 0.000 0.642 266 V HN 0.302 nan 8.190 nan 0.000 0.446 267 H N 0.153 119.145 119.070 -0.131 0.000 2.389 267 H HA 0.007 4.563 4.556 -0.000 0.000 0.299 267 H C 2.272 177.299 175.328 -0.502 0.000 1.081 267 H CA 1.652 57.519 56.048 -0.302 0.000 1.345 267 H CB -0.381 29.249 29.762 -0.220 0.000 1.393 267 H HN 0.427 nan 8.280 nan 0.000 0.520 268 A N 0.329 123.085 122.820 -0.107 0.000 1.933 268 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 268 A C 2.250 179.795 177.584 -0.066 0.000 1.175 268 A CA 1.808 53.806 52.037 -0.064 0.000 0.628 268 A CB -0.498 18.515 19.000 0.022 0.000 0.814 268 A HN 0.345 nan 8.150 nan 0.000 0.444 269 M N -0.954 118.586 119.600 -0.100 0.000 2.236 269 M HA -0.003 4.477 4.480 -0.000 0.000 0.266 269 M C 2.505 178.868 176.300 0.105 0.000 1.070 269 M CA 1.102 56.387 55.300 -0.024 0.000 1.137 269 M CB -0.251 32.154 32.600 -0.326 0.000 1.378 269 M HN 0.445 nan 8.290 nan 0.000 0.426 270 A N -0.196 122.602 122.820 -0.037 0.000 1.933 270 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 270 A C 1.659 179.351 177.584 0.179 0.000 1.175 270 A CA 1.647 53.692 52.037 0.014 0.000 0.628 270 A CB -1.330 17.558 19.000 -0.188 0.000 0.814 270 A HN 0.581 nan 8.150 nan 0.000 0.444 271 H N -0.769 118.400 119.070 0.165 0.000 2.422 271 H HA -0.134 4.422 4.556 -0.000 0.000 0.298 271 H C 2.249 177.652 175.328 0.126 0.000 1.098 271 H CA 1.086 57.228 56.048 0.157 0.000 1.315 271 H CB 0.157 29.998 29.762 0.131 0.000 1.382 271 H HN 0.469 nan 8.280 nan 0.000 0.523 272 Q N 0.743 120.690 119.800 0.245 0.000 2.083 272 Q HA -0.064 4.276 4.340 -0.000 0.000 0.198 272 Q C 2.588 178.681 176.000 0.155 0.000 0.969 272 Q CA 0.646 56.549 55.803 0.166 0.000 0.838 272 Q CB -0.467 28.358 28.738 0.144 0.000 0.900 272 Q HN 0.501 nan 8.270 nan 0.000 0.436 273 L N 0.291 121.657 121.223 0.239 0.000 2.043 273 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 273 L C 2.309 179.332 176.870 0.255 0.000 1.075 273 L CA 1.503 56.527 54.840 0.307 0.000 0.752 273 L CB -0.914 41.340 42.059 0.324 0.000 0.891 273 L HN 0.323 nan 8.230 nan 0.000 0.432 274 G N -0.948 107.982 108.800 0.218 0.000 2.443 274 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.219 274 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.219 274 G C 1.522 176.485 174.900 0.105 0.000 1.131 274 G CA 0.662 45.870 45.100 0.180 0.000 0.775 274 G HN 0.511 nan 8.290 nan 0.000 0.547 275 G N 0.446 109.295 108.800 0.081 0.000 2.408 275 G HA2 0.000 3.960 3.960 -0.000 0.000 0.215 275 G HA3 0.000 3.960 3.960 -0.000 0.000 0.215 275 G C 1.648 176.516 174.900 -0.053 0.000 1.156 275 G CA 0.415 45.535 45.100 0.033 0.000 0.793 275 G HN 0.413 nan 8.290 nan 0.000 0.535 276 L N -1.630 119.478 121.223 -0.192 0.000 2.357 276 L HA 0.248 4.588 4.340 -0.000 0.000 0.211 276 L C 1.487 178.027 176.870 -0.549 0.000 1.075 276 L CA 0.529 55.077 54.840 -0.487 0.000 0.830 276 L CB 0.221 41.765 42.059 -0.859 0.000 0.996 276 L HN 0.207 nan 8.230 nan 0.000 0.467 277 Y N -0.894 119.440 120.300 0.056 0.000 2.588 277 Y HA 0.081 4.631 4.550 -0.000 0.000 0.247 277 Y C 0.305 176.234 175.900 0.050 0.000 1.157 277 Y CA -1.656 56.472 58.100 0.047 0.000 1.215 277 Y CB -0.258 38.233 38.460 0.052 0.000 1.245 277 Y HN 0.210 nan 8.280 nan 0.000 0.534 278 D N 0.525 121.009 120.400 0.140 0.000 3.028 278 D HA -0.307 4.333 4.640 -0.000 0.000 0.201 278 D C 0.178 176.566 176.300 0.147 0.000 1.273 278 D CA 0.597 54.673 54.000 0.127 0.000 0.678 278 D CB -0.723 40.126 40.800 0.081 0.000 0.910 278 D HN 0.437 nan 8.370 nan 0.000 0.390 279 M N 0.582 120.295 119.600 0.188 0.000 2.239 279 M HA 0.139 4.619 4.480 -0.000 0.000 0.348 279 M C -1.978 174.399 176.300 0.128 0.000 1.239 279 M CA -1.074 54.316 55.300 0.149 0.000 1.114 279 M CB 0.530 33.229 32.600 0.165 0.000 1.641 279 M HN -0.122 nan 8.290 nan 0.000 0.453 280 P HA -0.083 nan 4.420 nan 0.000 0.258 280 P C -0.190 177.179 177.300 0.115 0.000 1.172 280 P CA 0.490 63.650 63.100 0.100 0.000 0.762 280 P CB 0.301 32.040 31.700 0.064 0.000 0.764 281 H N 4.218 123.325 119.070 0.061 0.000 2.292 281 H HA -0.230 4.326 4.556 -0.000 0.000 0.292 281 H C 2.103 177.435 175.328 0.007 0.000 1.100 281 H CA 2.766 58.851 56.048 0.062 0.000 1.238 281 H CB -0.719 29.102 29.762 0.098 0.000 1.355 281 H HN 0.526 nan 8.280 nan 0.000 0.484 282 G N -0.236 108.516 108.800 -0.080 0.000 2.440 282 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.218 282 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.218 282 G C 1.916 176.725 174.900 -0.150 0.000 1.154 282 G CA 1.816 46.818 45.100 -0.164 0.000 0.767 282 G HN 0.598 nan 8.290 nan 0.000 0.552 283 V N -0.813 119.057 119.914 -0.072 0.000 2.591 283 V HA 0.257 4.377 4.120 -0.000 0.000 0.249 283 V C 2.847 178.905 176.094 -0.061 0.000 1.053 283 V CA 1.732 64.001 62.300 -0.053 0.000 1.068 283 V CB -0.619 31.196 31.823 -0.014 0.000 0.689 283 V HN 0.400 nan 8.190 nan 0.000 0.462 284 A N 1.198 123.980 122.820 -0.063 0.000 1.883 284 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 284 A C 2.036 179.541 177.584 -0.133 0.000 1.186 284 A CA 2.466 54.476 52.037 -0.045 0.000 0.624 284 A CB -1.231 17.773 19.000 0.007 0.000 0.822 284 A HN 0.715 nan 8.150 nan 0.000 0.444 285 N N -0.147 118.383 118.700 -0.284 0.000 2.120 285 N HA -0.082 4.658 4.740 -0.000 0.000 0.188 285 N C 1.977 177.363 175.510 -0.206 0.000 1.024 285 N CA 1.180 54.021 53.050 -0.349 0.000 0.852 285 N CB -0.256 37.892 38.487 -0.566 0.000 1.003 285 N HN 0.507 nan 8.380 nan 0.000 0.424 286 A N 0.598 123.321 122.820 -0.162 0.000 1.858 286 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 286 A C 2.314 179.860 177.584 -0.063 0.000 1.190 286 A CA 1.271 53.246 52.037 -0.103 0.000 0.617 286 A CB -1.024 17.925 19.000 -0.084 0.000 0.827 286 A HN 0.220 nan 8.150 nan 0.000 0.443 287 V N -0.864 119.024 119.914 -0.043 0.000 2.594 287 V HA -0.138 3.982 4.120 -0.000 0.000 0.253 287 V C 2.144 178.270 176.094 0.054 0.000 1.069 287 V CA 1.995 64.294 62.300 -0.002 0.000 1.082 287 V CB -0.321 31.504 31.823 0.003 0.000 0.680 287 V HN 0.422 nan 8.190 nan 0.000 0.469 288 L N -1.050 120.177 121.223 0.007 0.000 2.202 288 L HA 0.157 4.497 4.340 -0.000 0.000 0.205 288 L C 2.125 179.002 176.870 0.012 0.000 1.083 288 L CA 1.384 56.229 54.840 0.008 0.000 0.790 288 L CB -0.811 41.197 42.059 -0.084 0.000 0.942 288 L HN 0.249 nan 8.230 nan 0.000 0.452 289 L N 0.418 121.619 121.223 -0.038 0.000 2.011 289 L HA -0.275 4.065 4.340 -0.000 0.000 0.225 289 L C -0.336 176.516 176.870 -0.030 0.000 1.084 289 L CA 2.249 57.068 54.840 -0.035 0.000 0.791 289 L CB -1.363 40.665 42.059 -0.052 0.000 0.898 289 L HN 0.234 nan 8.230 nan 0.000 0.440 290 P HA -0.110 nan 4.420 nan 0.000 0.219 290 P C 0.897 178.053 177.300 -0.239 0.000 1.150 290 P CA 1.503 64.487 63.100 -0.194 0.000 0.814 290 P CB -0.086 31.413 31.700 -0.335 0.000 0.787 291 H N -1.329 117.712 119.070 -0.048 0.000 2.363 291 H HA -0.026 4.530 4.556 0.000 0.000 0.301 291 H C 1.837 177.148 175.328 -0.027 0.000 1.074 291 H CA 0.970 56.986 56.048 -0.054 0.000 1.354 291 H CB -0.847 28.863 29.762 -0.088 0.000 1.397 291 H HN -0.151 nan 8.280 nan 0.000 0.516 292 V N 0.866 120.828 119.914 0.080 0.000 2.427 292 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 292 V C 2.564 178.750 176.094 0.153 0.000 1.051 292 V CA 1.481 63.844 62.300 0.105 0.000 1.048 292 V CB -0.945 30.919 31.823 0.067 0.000 0.666 292 V HN 0.559 nan 8.190 nan 0.000 0.456 293 A N 0.497 123.378 122.820 0.101 0.000 1.902 293 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 293 A C 2.415 179.893 177.584 -0.177 0.000 1.181 293 A CA 2.136 54.242 52.037 0.115 0.000 0.623 293 A CB -0.560 18.557 19.000 0.194 0.000 0.818 293 A HN 0.515 nan 8.150 nan 0.000 0.443 294 R N -2.079 118.344 120.500 -0.129 0.000 2.115 294 R HA -0.170 4.170 4.340 -0.000 0.000 0.230 294 R C 2.015 178.247 176.300 -0.114 0.000 1.111 294 R CA 1.736 57.728 56.100 -0.180 0.000 0.976 294 R CB -0.482 29.761 30.300 -0.094 0.000 0.870 294 R HN 0.617 nan 8.270 nan 0.000 0.445 295 Y N 1.128 121.356 120.300 -0.120 0.000 2.200 295 Y HA -0.094 4.456 4.550 0.000 0.000 0.290 295 Y C 1.399 177.236 175.900 -0.104 0.000 1.137 295 Y CA 1.764 59.817 58.100 -0.078 0.000 1.163 295 Y CB -0.142 38.306 38.460 -0.020 0.000 0.988 295 Y HN 0.126 nan 8.280 nan 0.000 0.518 296 N N 0.620 119.247 118.700 -0.122 0.000 2.494 296 N HA -0.100 4.640 4.740 -0.000 0.000 0.182 296 N C 1.885 177.286 175.510 -0.182 0.000 1.076 296 N CA 0.752 53.719 53.050 -0.138 0.000 0.908 296 N CB -0.416 38.160 38.487 0.148 0.000 0.967 296 N HN 0.474 nan 8.380 nan 0.000 0.449 297 L N 1.267 122.183 121.223 -0.512 0.000 2.021 297 L HA -0.183 4.157 4.340 -0.000 0.000 0.215 297 L C 1.939 178.666 176.870 -0.238 0.000 1.074 297 L CA 1.343 55.774 54.840 -0.681 0.000 0.760 297 L CB -0.291 41.368 42.059 -0.666 0.000 0.889 297 L HN 0.189 nan 8.230 nan 0.000 0.433 298 I N -3.118 117.324 120.570 -0.212 0.000 2.756 298 I HA -0.118 4.052 4.170 -0.000 0.000 0.262 298 I C 2.344 178.402 176.117 -0.097 0.000 1.225 298 I CA 1.191 62.408 61.300 -0.139 0.000 1.472 298 I CB -0.694 37.217 38.000 -0.148 0.000 1.094 298 I HN 0.145 nan 8.210 nan 0.000 0.454 299 A N 1.269 124.034 122.820 -0.092 0.000 1.969 299 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 299 A C 1.335 178.912 177.584 -0.011 0.000 1.169 299 A CA 1.603 53.604 52.037 -0.059 0.000 0.635 299 A CB -0.350 18.610 19.000 -0.067 0.000 0.810 299 A HN 0.604 nan 8.150 nan 0.000 0.445 300 N N -1.983 116.753 118.700 0.060 0.000 2.805 300 N HA 0.169 4.909 4.740 -0.000 0.000 0.216 300 N C -2.796 172.815 175.510 0.169 0.000 1.447 300 N CA -0.917 52.172 53.050 0.064 0.000 0.785 300 N CB 0.665 39.148 38.487 -0.006 0.000 1.458 300 N HN -0.135 nan 8.380 nan 0.000 0.547 301 P HA -0.055 nan 4.420 nan 0.000 0.219 301 P C 0.754 178.136 177.300 0.137 0.000 1.146 301 P CA 1.191 64.368 63.100 0.129 0.000 0.808 301 P CB 0.648 32.370 31.700 0.037 0.000 0.779 302 E N -0.154 120.092 120.200 0.075 0.000 2.072 302 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 302 E C 1.879 178.514 176.600 0.059 0.000 0.985 302 E CA 1.175 57.605 56.400 0.050 0.000 0.801 302 E CB -0.548 29.160 29.700 0.014 0.000 0.750 302 E HN 0.247 nan 8.360 nan 0.000 0.452 303 K N -0.498 119.908 120.400 0.010 0.000 2.155 303 K HA -0.049 4.271 4.320 -0.000 0.000 0.203 303 K C 1.808 178.411 176.600 0.005 0.000 1.052 303 K CA 0.766 57.031 56.287 -0.036 0.000 0.948 303 K CB -0.141 32.141 32.500 -0.363 0.000 0.728 303 K HN 0.118 nan 8.250 nan 0.000 0.448 304 F N 1.049 121.029 119.950 0.050 0.000 2.186 304 F HA -0.163 4.364 4.527 -0.000 0.000 0.299 304 F C 2.476 178.298 175.800 0.038 0.000 1.090 304 F CA 1.057 59.084 58.000 0.045 0.000 1.307 304 F CB -0.361 38.643 39.000 0.007 0.000 1.019 304 F HN 0.024 nan 8.300 nan 0.000 0.489 305 A N 0.093 123.028 122.820 0.191 0.000 1.908 305 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 305 A C 1.967 179.598 177.584 0.078 0.000 1.181 305 A CA 2.123 54.224 52.037 0.108 0.000 0.627 305 A CB -0.848 18.197 19.000 0.076 0.000 0.818 305 A HN 0.270 nan 8.150 nan 0.000 0.445 306 D N 0.093 120.547 120.400 0.089 0.000 2.116 306 D HA -0.161 4.479 4.640 -0.000 0.000 0.193 306 D C 1.835 178.139 176.300 0.007 0.000 0.998 306 D CA 1.399 55.440 54.000 0.068 0.000 0.836 306 D CB -0.419 40.486 40.800 0.175 0.000 0.951 306 D HN 0.538 nan 8.370 nan 0.000 0.449 307 I N 1.139 121.722 120.570 0.020 0.000 2.163 307 I HA -0.288 3.882 4.170 -0.000 0.000 0.243 307 I C 2.506 178.620 176.117 -0.005 0.000 1.085 307 I CA 1.076 62.356 61.300 -0.033 0.000 1.347 307 I CB -0.249 37.737 38.000 -0.024 0.000 1.044 307 I HN -0.068 nan 8.210 nan 0.000 0.408 308 A N 0.411 123.255 122.820 0.040 0.000 1.873 308 A HA -0.328 3.992 4.320 -0.000 0.000 0.218 308 A C 2.303 179.887 177.584 0.001 0.000 1.193 308 A CA 2.349 54.403 52.037 0.029 0.000 0.629 308 A CB -0.837 18.189 19.000 0.044 0.000 0.826 308 A HN 0.511 nan 8.150 nan 0.000 0.447 309 E N -0.944 119.254 120.200 -0.002 0.000 2.077 309 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 309 E C 1.852 178.429 176.600 -0.037 0.000 0.989 309 E CA 1.078 57.468 56.400 -0.016 0.000 0.800 309 E CB -0.149 29.544 29.700 -0.011 0.000 0.746 309 E HN 0.349 nan 8.360 nan 0.000 0.452 310 L N 0.390 121.579 121.223 -0.058 0.000 2.079 310 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 310 L C 2.137 178.963 176.870 -0.073 0.000 1.081 310 L CA 1.690 56.478 54.840 -0.087 0.000 0.752 310 L CB -0.550 41.425 42.059 -0.140 0.000 0.896 310 L HN 0.350 nan 8.230 nan 0.000 0.433 311 M N -1.668 117.899 119.600 -0.054 0.000 2.568 311 M HA 0.181 4.661 4.480 -0.000 0.000 0.226 311 M C 1.182 177.460 176.300 -0.036 0.000 1.148 311 M CA 0.674 55.947 55.300 -0.045 0.000 1.007 311 M CB -0.051 32.530 32.600 -0.032 0.000 1.651 311 M HN 0.412 nan 8.290 nan 0.000 0.488 312 G N 0.254 109.033 108.800 -0.035 0.000 2.141 312 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.231 312 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.231 312 G C -0.210 174.679 174.900 -0.019 0.000 0.984 312 G CA -0.383 44.700 45.100 -0.028 0.000 0.660 312 G HN 0.409 nan 8.290 nan 0.000 0.525 313 E N 0.435 120.626 120.200 -0.015 0.000 2.343 313 E HA 0.285 4.635 4.350 -0.000 0.000 0.269 313 E C 0.209 176.804 176.600 -0.007 0.000 1.047 313 E CA -0.705 55.690 56.400 -0.009 0.000 0.874 313 E CB 0.781 30.479 29.700 -0.003 0.000 1.033 313 E HN 0.252 nan 8.360 nan 0.000 0.409 314 N N 2.367 121.064 118.700 -0.005 0.000 2.458 314 N HA 0.058 4.798 4.740 -0.000 0.000 0.270 314 N C -0.038 175.471 175.510 -0.001 0.000 1.102 314 N CA -0.099 52.949 53.050 -0.004 0.000 0.967 314 N CB 0.419 38.904 38.487 -0.004 0.000 1.078 314 N HN 0.278 nan 8.380 nan 0.000 0.471 315 I N 2.316 122.886 120.570 -0.000 0.000 4.327 315 I HA 0.016 4.186 4.170 -0.000 0.000 0.331 315 I C 1.701 177.819 176.117 0.003 0.000 1.348 315 I CA 0.276 61.578 61.300 0.003 0.000 1.152 315 I CB -1.024 36.979 38.000 0.006 0.000 1.151 315 I HN 0.478 nan 8.210 nan 0.000 0.410 316 T N 1.398 115.952 114.554 0.000 0.000 2.594 316 T HA -0.238 4.112 4.350 -0.000 0.000 0.266 316 T C 1.584 176.284 174.700 0.000 0.000 1.070 316 T CA 2.232 64.332 62.100 -0.000 0.000 1.166 316 T CB -0.489 68.378 68.868 -0.001 0.000 0.862 316 T HN 0.496 nan 8.240 nan 0.000 0.436 317 G N 0.230 109.030 108.800 0.000 0.000 3.284 317 G HA2 0.474 4.434 3.960 -0.000 0.000 0.236 317 G HA3 0.474 4.434 3.960 -0.000 0.000 0.236 317 G C 0.141 175.042 174.900 0.000 0.000 1.158 317 G CA -0.297 44.803 45.100 0.000 0.000 0.774 317 G HN 0.375 nan 8.290 nan 0.000 0.545 318 L N 1.783 123.007 121.223 0.002 0.000 2.343 318 L HA 0.385 4.725 4.340 -0.000 0.000 0.275 318 L C 0.890 177.762 176.870 0.003 0.000 1.056 318 L CA -0.848 53.993 54.840 0.002 0.000 0.804 318 L CB 1.725 43.786 42.059 0.003 0.000 1.203 318 L HN 0.152 nan 8.230 nan 0.000 0.440 319 S N 0.148 115.849 115.700 0.002 0.000 2.576 319 S HA 0.028 4.498 4.470 -0.000 0.000 0.272 319 S C 1.090 175.693 174.600 0.006 0.000 1.352 319 S CA -0.421 57.780 58.200 0.002 0.000 1.021 319 S CB 0.993 64.192 63.200 -0.002 0.000 0.887 319 S HN 0.675 nan 8.310 nan 0.000 0.542 320 T N 1.927 116.486 114.554 0.008 0.000 2.720 320 T HA -0.107 4.243 4.350 -0.000 0.000 0.268 320 T C 1.675 176.384 174.700 0.016 0.000 1.037 320 T CA 1.748 63.857 62.100 0.016 0.000 1.144 320 T CB -0.616 68.262 68.868 0.016 0.000 0.864 320 T HN 0.516 nan 8.240 nan 0.000 0.444 321 L N 0.707 121.932 121.223 0.003 0.000 2.017 321 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 321 L C 2.552 179.415 176.870 -0.010 0.000 1.073 321 L CA 1.274 56.108 54.840 -0.009 0.000 0.745 321 L CB -0.575 41.473 42.059 -0.019 0.000 0.894 321 L HN 0.118 nan 8.230 nan 0.000 0.432 322 D N 0.125 120.521 120.400 -0.006 0.000 2.149 322 D HA -0.168 4.472 4.640 -0.000 0.000 0.198 322 D C 2.207 178.509 176.300 0.002 0.000 0.990 322 D CA 1.474 55.470 54.000 -0.006 0.000 0.839 322 D CB -0.071 40.726 40.800 -0.004 0.000 0.948 322 D HN 0.325 nan 8.370 nan 0.000 0.460 323 A N 0.731 123.559 122.820 0.012 0.000 1.933 323 A HA -0.013 4.307 4.320 -0.000 0.000 0.218 323 A C 2.282 179.892 177.584 0.043 0.000 1.175 323 A CA 2.034 54.086 52.037 0.025 0.000 0.628 323 A CB -0.630 18.387 19.000 0.029 0.000 0.814 323 A HN 0.233 nan 8.150 nan 0.000 0.444 324 A N -0.676 122.174 122.820 0.050 0.000 1.930 324 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 324 A C 1.930 179.519 177.584 0.008 0.000 1.175 324 A CA 1.567 53.650 52.037 0.076 0.000 0.627 324 A CB -0.433 18.603 19.000 0.060 0.000 0.815 324 A HN 0.420 nan 8.150 nan 0.000 0.443 325 E N 0.365 120.550 120.200 -0.025 0.000 2.114 325 E HA -0.228 4.122 4.350 -0.000 0.000 0.199 325 E C 1.898 178.488 176.600 -0.017 0.000 1.008 325 E CA 1.500 57.877 56.400 -0.038 0.000 0.810 325 E CB -0.265 29.416 29.700 -0.031 0.000 0.739 325 E HN 0.640 nan 8.360 nan 0.000 0.456 326 K N -0.174 120.228 120.400 0.004 0.000 2.148 326 K HA -0.052 4.268 4.320 -0.000 0.000 0.204 326 K C 2.073 178.684 176.600 0.019 0.000 1.050 326 K CA 0.838 57.130 56.287 0.007 0.000 0.942 326 K CB -0.048 32.458 32.500 0.010 0.000 0.724 326 K HN 0.049 nan 8.250 nan 0.000 0.446 327 A N 1.656 124.507 122.820 0.052 0.000 1.902 327 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 327 A C 1.985 179.606 177.584 0.063 0.000 1.181 327 A CA 1.178 53.267 52.037 0.087 0.000 0.623 327 A CB -0.381 18.741 19.000 0.203 0.000 0.818 327 A HN 0.082 nan 8.150 nan 0.000 0.443 328 I N 0.187 120.774 120.570 0.028 0.000 2.142 328 I HA -0.257 3.913 4.170 -0.000 0.000 0.240 328 I C 2.980 179.071 176.117 -0.042 0.000 1.078 328 I CA 1.547 62.831 61.300 -0.026 0.000 1.343 328 I CB -1.804 36.144 38.000 -0.087 0.000 1.046 328 I HN 0.356 nan 8.210 nan 0.000 0.405 329 A N 1.004 123.802 122.820 -0.037 0.000 1.908 329 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 329 A C 2.580 180.147 177.584 -0.028 0.000 1.181 329 A CA 2.359 54.374 52.037 -0.036 0.000 0.627 329 A CB -0.876 18.108 19.000 -0.026 0.000 0.818 329 A HN 0.452 nan 8.150 nan 0.000 0.445 330 A N -0.132 122.679 122.820 -0.015 0.000 1.902 330 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 330 A C 2.129 179.701 177.584 -0.019 0.000 1.181 330 A CA 1.551 53.580 52.037 -0.013 0.000 0.623 330 A CB -0.603 18.395 19.000 -0.004 0.000 0.818 330 A HN 0.518 nan 8.150 nan 0.000 0.443 331 I N -0.566 119.994 120.570 -0.017 0.000 2.179 331 I HA -0.214 3.956 4.170 -0.000 0.000 0.242 331 I C 2.850 178.939 176.117 -0.047 0.000 1.088 331 I CA 1.848 63.132 61.300 -0.026 0.000 1.357 331 I CB -0.498 37.493 38.000 -0.015 0.000 1.051 331 I HN 0.491 nan 8.210 nan 0.000 0.409 332 T N 0.150 114.666 114.554 -0.063 0.000 2.915 332 T HA -0.177 4.173 4.350 -0.000 0.000 0.269 332 T C 2.127 176.797 174.700 -0.051 0.000 1.071 332 T CA 1.036 63.090 62.100 -0.077 0.000 1.132 332 T CB -0.195 68.604 68.868 -0.115 0.000 0.878 332 T HN 0.212 nan 8.240 nan 0.000 0.479 333 R N -0.177 120.300 120.500 -0.038 0.000 2.075 333 R HA -0.017 4.323 4.340 -0.000 0.000 0.232 333 R C 2.458 178.743 176.300 -0.025 0.000 1.126 333 R CA 1.550 57.634 56.100 -0.027 0.000 0.963 333 R CB -0.631 29.656 30.300 -0.021 0.000 0.858 333 R HN 0.477 nan 8.270 nan 0.000 0.435 334 L N 0.560 121.767 121.223 -0.027 0.000 2.046 334 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 334 L C 2.341 179.195 176.870 -0.027 0.000 1.077 334 L CA 2.226 57.051 54.840 -0.025 0.000 0.747 334 L CB -0.854 41.189 42.059 -0.026 0.000 0.896 334 L HN 0.068 nan 8.230 nan 0.000 0.432 335 S N -0.861 114.819 115.700 -0.034 0.000 2.359 335 S HA -0.254 4.216 4.470 -0.000 0.000 0.224 335 S C 2.027 176.611 174.600 -0.028 0.000 1.035 335 S CA 1.939 60.117 58.200 -0.036 0.000 1.018 335 S CB -0.286 62.885 63.200 -0.048 0.000 0.876 335 S HN 0.551 nan 8.310 nan 0.000 0.448 336 M N 0.717 120.302 119.600 -0.025 0.000 2.132 336 M HA -0.078 4.402 4.480 -0.000 0.000 0.263 336 M C 1.803 178.096 176.300 -0.011 0.000 1.065 336 M CA 1.586 56.877 55.300 -0.015 0.000 1.122 336 M CB -0.556 32.036 32.600 -0.013 0.000 1.365 336 M HN 0.212 nan 8.290 nan 0.000 0.411 337 D N 0.789 121.181 120.400 -0.012 0.000 2.221 337 D HA -0.115 4.524 4.640 -0.000 0.000 0.204 337 D C 1.625 177.920 176.300 -0.008 0.000 0.982 337 D CA 1.188 55.182 54.000 -0.009 0.000 0.857 337 D CB -0.217 40.577 40.800 -0.010 0.000 0.934 337 D HN 0.574 nan 8.370 nan 0.000 0.475 338 I N -4.803 115.761 120.570 -0.010 0.000 3.956 338 I HA 0.373 4.543 4.170 -0.000 0.000 0.333 338 I C 1.055 177.168 176.117 -0.008 0.000 1.302 338 I CA 0.294 61.589 61.300 -0.008 0.000 1.122 338 I CB 0.344 38.338 38.000 -0.010 0.000 1.013 338 I HN -0.028 nan 8.210 nan 0.000 0.405 339 G N 2.369 111.164 108.800 -0.008 0.000 2.142 339 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.225 339 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.225 339 G C -0.015 174.881 174.900 -0.007 0.000 1.015 339 G CA -0.213 44.884 45.100 -0.005 0.000 0.716 339 G HN 0.315 nan 8.290 nan 0.000 0.508 340 I N 1.902 122.464 120.570 -0.013 0.000 2.556 340 I HA 0.196 4.366 4.170 -0.000 0.000 0.284 340 I C -1.190 174.920 176.117 -0.012 0.000 1.114 340 I CA -2.357 58.933 61.300 -0.016 0.000 1.418 340 I CB 0.035 38.018 38.000 -0.027 0.000 1.394 340 I HN 0.016 nan 8.210 nan 0.000 0.552 341 P HA 0.058 nan 4.420 nan 0.000 0.268 341 P C -0.121 177.172 177.300 -0.011 0.000 1.205 341 P CA -0.212 62.889 63.100 0.001 0.000 0.771 341 P CB 0.874 32.573 31.700 -0.001 0.000 0.858 342 Q N 0.744 120.544 119.800 -0.001 0.000 2.384 342 Q HA 0.048 4.388 4.340 -0.000 0.000 0.207 342 Q C -0.120 175.677 176.000 -0.337 0.000 0.904 342 Q CA 0.818 56.546 55.803 -0.124 0.000 0.933 342 Q CB 0.084 28.748 28.738 -0.122 0.000 1.077 342 Q HN 0.665 nan 8.270 nan 0.000 0.522 343 H N -0.484 118.561 119.070 -0.043 0.000 2.924 343 H HA 0.242 4.798 4.556 -0.000 0.000 0.333 343 H C 0.759 175.999 175.328 -0.147 0.000 0.979 343 H CA -0.322 55.665 56.048 -0.102 0.000 1.326 343 H CB 1.343 31.011 29.762 -0.157 0.000 1.600 343 H HN -0.136 nan 8.280 nan 0.000 0.520 344 L N 1.460 122.669 121.223 -0.023 0.000 2.129 344 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 344 L C 2.761 179.543 176.870 -0.147 0.000 1.087 344 L CA 1.371 56.208 54.840 -0.005 0.000 0.757 344 L CB -0.187 41.988 42.059 0.194 0.000 0.896 344 L HN 0.619 nan 8.230 nan 0.000 0.434 345 R N 0.454 120.643 120.500 -0.517 0.000 2.119 345 R HA -0.221 4.119 4.340 -0.000 0.000 0.246 345 R C 1.356 177.478 176.300 -0.297 0.000 1.146 345 R CA 2.113 57.782 56.100 -0.719 0.000 0.962 345 R CB -0.270 29.292 30.300 -1.230 0.000 0.863 345 R HN 0.366 nan 8.270 nan 0.000 0.442 346 D N 0.081 120.359 120.400 -0.204 0.000 2.378 346 D HA -0.053 4.587 4.640 -0.000 0.000 0.227 346 D C 0.516 176.761 176.300 -0.091 0.000 1.012 346 D CA 0.516 54.444 54.000 -0.119 0.000 0.905 346 D CB 0.316 41.072 40.800 -0.072 0.000 0.895 346 D HN 0.194 nan 8.370 nan 0.000 0.532 347 L N -0.794 120.364 121.223 -0.109 0.000 2.910 347 L HA 0.305 4.645 4.340 -0.000 0.000 0.252 347 L C 1.541 178.310 176.870 -0.169 0.000 1.195 347 L CA -0.000 54.778 54.840 -0.102 0.000 1.003 347 L CB 0.104 42.116 42.059 -0.077 0.000 1.328 347 L HN 0.079 nan 8.230 nan 0.000 0.540 348 G N -0.691 108.008 108.800 -0.168 0.000 2.184 348 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.264 348 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.264 348 G C 0.448 175.118 174.900 -0.383 0.000 0.975 348 G CA 0.293 45.278 45.100 -0.193 0.000 0.642 348 G HN 0.143 nan 8.290 nan 0.000 0.536 349 V N 0.646 120.295 119.914 -0.442 0.000 2.655 349 V HA 0.350 4.470 4.120 -0.000 0.000 0.300 349 V C 0.779 176.859 176.094 -0.023 0.000 1.044 349 V CA 0.480 62.489 62.300 -0.484 0.000 1.095 349 V CB 1.317 33.077 31.823 -0.105 0.000 0.952 349 V HN 0.345 nan 8.190 nan 0.000 0.485 350 K N 3.341 123.718 120.400 -0.037 0.000 2.244 350 K HA 0.356 4.676 4.320 -0.000 0.000 0.260 350 K C 0.732 176.982 176.600 -0.585 0.000 0.951 350 K CA -0.550 55.654 56.287 -0.138 0.000 0.826 350 K CB 1.997 34.469 32.500 -0.047 0.000 1.108 350 K HN 0.621 nan 8.250 nan 0.000 0.433 351 E N 0.259 119.905 120.200 -0.924 0.000 2.171 351 E HA -0.191 4.159 4.350 -0.000 0.000 0.197 351 E C 1.143 177.070 176.600 -1.123 0.000 0.997 351 E CA 1.884 57.330 56.400 -1.589 0.000 0.810 351 E CB 0.063 29.142 29.700 -1.036 0.000 0.738 351 E HN 0.665 nan 8.360 nan 0.000 0.467 352 T N -1.642 112.575 114.554 -0.561 0.000 3.169 352 T HA 0.024 4.374 4.350 -0.000 0.000 0.250 352 T C 0.621 175.195 174.700 -0.210 0.000 1.111 352 T CA 0.189 62.106 62.100 -0.305 0.000 1.010 352 T CB 0.161 68.916 68.868 -0.187 0.000 0.984 352 T HN -0.096 nan 8.240 nan 0.000 0.537 353 D N 0.056 120.299 120.400 -0.261 0.000 2.349 353 D HA 0.236 4.876 4.640 -0.000 0.000 0.214 353 D C 0.987 177.297 176.300 0.017 0.000 1.063 353 D CA -0.260 53.693 54.000 -0.079 0.000 0.847 353 D CB -0.139 40.658 40.800 -0.006 0.000 0.933 353 D HN 0.276 nan 8.370 nan 0.000 0.513 354 F N 1.175 121.026 119.950 -0.163 0.000 2.075 354 F HA -0.026 4.501 4.527 0.000 0.000 0.297 354 F C -0.389 175.366 175.800 -0.075 0.000 1.113 354 F CA 0.318 58.189 58.000 -0.214 0.000 1.218 354 F CB -2.139 36.780 39.000 -0.134 0.000 0.984 354 F HN 0.064 nan 8.300 nan 0.000 0.472 355 P HA -0.239 nan 4.420 nan 0.000 0.215 355 P C 1.702 179.078 177.300 0.126 0.000 1.157 355 P CA 1.639 64.816 63.100 0.127 0.000 0.874 355 P CB -0.341 31.416 31.700 0.097 0.000 0.790 356 Y N -0.598 119.707 120.300 0.009 0.000 2.200 356 Y HA -0.113 4.437 4.550 0.000 0.000 0.290 356 Y C 2.342 178.246 175.900 0.008 0.000 1.137 356 Y CA 1.540 59.639 58.100 -0.002 0.000 1.163 356 Y CB -0.806 37.637 38.460 -0.028 0.000 0.988 356 Y HN -0.197 nan 8.280 nan 0.000 0.518 357 M N -0.486 119.116 119.600 0.003 0.000 2.117 357 M HA -0.216 4.264 4.480 -0.000 0.000 0.262 357 M C 2.454 178.787 176.300 0.055 0.000 1.065 357 M CA 1.760 57.026 55.300 -0.057 0.000 1.114 357 M CB -0.498 31.962 32.600 -0.233 0.000 1.361 357 M HN 0.421 nan 8.290 nan 0.000 0.408 358 A N -0.206 122.685 122.820 0.119 0.000 1.902 358 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 358 A C 2.003 179.570 177.584 -0.029 0.000 1.181 358 A CA 1.922 54.019 52.037 0.100 0.000 0.623 358 A CB -0.777 18.282 19.000 0.097 0.000 0.818 358 A HN 0.567 nan 8.150 nan 0.000 0.443 359 E N -0.932 119.229 120.200 -0.064 0.000 2.047 359 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 359 E C 1.966 178.478 176.600 -0.146 0.000 0.987 359 E CA 1.358 57.699 56.400 -0.097 0.000 0.799 359 E CB -0.149 29.492 29.700 -0.098 0.000 0.752 359 E HN 0.484 nan 8.360 nan 0.000 0.449 360 M N 0.126 119.575 119.600 -0.252 0.000 2.254 360 M HA -0.033 4.447 4.480 -0.000 0.000 0.265 360 M C 2.401 178.645 176.300 -0.093 0.000 1.066 360 M CA 1.064 56.231 55.300 -0.223 0.000 1.123 360 M CB -0.903 31.472 32.600 -0.376 0.000 1.388 360 M HN 0.153 nan 8.290 nan 0.000 0.425 361 A N 0.406 123.182 122.820 -0.074 0.000 1.908 361 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 361 A C 2.286 179.804 177.584 -0.110 0.000 1.181 361 A CA 1.316 53.309 52.037 -0.073 0.000 0.627 361 A CB -0.934 18.000 19.000 -0.110 0.000 0.818 361 A HN 0.465 nan 8.150 nan 0.000 0.445 362 L N -1.058 120.093 121.223 -0.119 0.000 2.156 362 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 362 L C 2.230 179.105 176.870 0.008 0.000 1.095 362 L CA 1.460 56.254 54.840 -0.077 0.000 0.770 362 L CB -0.220 41.804 42.059 -0.058 0.000 0.914 362 L HN 0.408 nan 8.230 nan 0.000 0.439 363 K N -0.856 119.543 120.400 -0.002 0.000 2.365 363 K HA -0.057 4.263 4.320 -0.000 0.000 0.197 363 K C 0.589 177.221 176.600 0.054 0.000 1.042 363 K CA -0.080 56.219 56.287 0.021 0.000 0.987 363 K CB -0.034 32.467 32.500 0.001 0.000 0.779 363 K HN 0.278 nan 8.250 nan 0.000 0.484 364 D N 0.388 120.828 120.400 0.066 0.000 2.455 364 D HA -0.050 4.590 4.640 -0.000 0.000 0.241 364 D C 0.912 177.303 176.300 0.151 0.000 1.138 364 D CA 0.176 54.247 54.000 0.119 0.000 0.877 364 D CB 1.360 42.247 40.800 0.144 0.000 1.187 364 D HN 0.222 nan 8.370 nan 0.000 0.451 365 G N 3.704 112.603 108.800 0.165 0.000 2.498 365 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.219 365 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.219 365 G C 1.348 176.381 174.900 0.223 0.000 1.119 365 G CA 0.311 45.523 45.100 0.186 0.000 0.766 365 G HN 0.597 nan 8.290 nan 0.000 0.552 366 N N 0.352 119.175 118.700 0.204 0.000 2.457 366 N HA 0.144 4.884 4.740 -0.000 0.000 0.180 366 N C 2.302 177.950 175.510 0.230 0.000 1.050 366 N CA 0.608 53.771 53.050 0.189 0.000 0.906 366 N CB 0.009 38.586 38.487 0.149 0.000 0.968 366 N HN 0.311 nan 8.380 nan 0.000 0.445 367 A N 0.229 123.211 122.820 0.271 0.000 2.014 367 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 367 A C 1.751 179.578 177.584 0.405 0.000 1.163 367 A CA 0.593 52.866 52.037 0.394 0.000 0.652 367 A CB -0.635 18.534 19.000 0.282 0.000 0.808 367 A HN 0.380 nan 8.150 nan 0.000 0.449 368 F N 2.112 122.166 119.950 0.173 0.000 2.234 368 F HA -0.099 4.428 4.527 0.000 0.000 0.299 368 F C 2.193 178.055 175.800 0.102 0.000 1.087 368 F CA 1.568 59.647 58.000 0.132 0.000 1.340 368 F CB -0.288 38.775 39.000 0.105 0.000 1.031 368 F HN 0.254 nan 8.300 nan 0.000 0.500 369 S N -0.886 114.766 115.700 -0.079 0.000 2.577 369 S HA 0.042 4.512 4.470 -0.000 0.000 0.219 369 S C 0.666 175.197 174.600 -0.115 0.000 0.962 369 S CA -0.564 57.516 58.200 -0.199 0.000 0.921 369 S CB -1.077 62.072 63.200 -0.086 0.000 0.789 369 S HN 0.415 nan 8.310 nan 0.000 0.497 370 N N 3.322 121.975 118.700 -0.078 0.000 2.454 370 N HA 0.074 4.814 4.740 -0.000 0.000 0.260 370 N C -1.542 173.847 175.510 -0.201 0.000 1.218 370 N CA -0.976 51.965 53.050 -0.182 0.000 0.904 370 N CB 1.186 39.380 38.487 -0.487 0.000 1.065 370 N HN 0.135 nan 8.380 nan 0.000 0.462 371 P HA -0.091 nan 4.420 nan 0.000 0.226 371 P C 0.024 177.233 177.300 -0.151 0.000 1.153 371 P CA 1.025 64.044 63.100 -0.135 0.000 0.777 371 P CB 0.328 31.972 31.700 -0.093 0.000 0.794 372 R N 0.550 120.918 120.500 -0.220 0.000 2.439 372 R HA 0.350 4.690 4.340 -0.000 0.000 0.310 372 R C -0.489 175.712 176.300 -0.165 0.000 0.955 372 R CA -0.785 55.181 56.100 -0.223 0.000 0.853 372 R CB 1.080 31.151 30.300 -0.381 0.000 1.171 372 R HN -0.282 nan 8.270 nan 0.000 0.449 373 K N 2.925 123.304 120.400 -0.035 0.000 2.285 373 K HA 0.332 4.652 4.320 -0.000 0.000 0.286 373 K C -0.388 176.327 176.600 0.192 0.000 1.072 373 K CA -0.151 56.196 56.287 0.100 0.000 0.913 373 K CB 1.205 33.763 32.500 0.096 0.000 1.067 373 K HN 0.763 nan 8.250 nan 0.000 0.479 374 G N 2.809 111.839 108.800 0.383 0.000 2.990 374 G HA2 0.345 4.305 3.960 -0.000 0.000 0.208 374 G HA3 0.345 4.305 3.960 -0.000 0.000 0.208 374 G C -0.931 174.118 174.900 0.247 0.000 1.334 374 G CA -0.787 44.547 45.100 0.390 0.000 1.024 374 G HN 0.854 nan 8.290 nan 0.000 0.574 375 N N -2.432 116.370 118.700 0.170 0.000 3.387 375 N HA 0.263 5.003 4.740 -0.000 0.000 0.322 375 N C 0.333 175.854 175.510 0.018 0.000 1.588 375 N CA -0.614 52.487 53.050 0.085 0.000 0.778 375 N CB 1.757 40.289 38.487 0.076 0.000 1.883 375 N HN 0.346 nan 8.380 nan 0.000 0.628 376 E N 0.239 120.444 120.200 0.008 0.000 2.072 376 E HA -0.155 4.195 4.350 -0.000 0.000 0.190 376 E C 1.704 178.304 176.600 -0.001 0.000 0.982 376 E CA 1.111 57.505 56.400 -0.010 0.000 0.803 376 E CB -0.079 29.625 29.700 0.006 0.000 0.755 376 E HN 0.468 nan 8.360 nan 0.000 0.453 377 Q N 0.789 120.601 119.800 0.019 0.000 2.082 377 Q HA -0.273 4.067 4.340 -0.000 0.000 0.211 377 Q C 1.982 177.983 176.000 0.001 0.000 1.002 377 Q CA 1.900 57.718 55.803 0.024 0.000 0.868 377 Q CB -0.031 28.729 28.738 0.037 0.000 0.931 377 Q HN 0.302 nan 8.270 nan 0.000 0.414 378 E N -0.197 120.002 120.200 -0.001 0.000 2.107 378 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 378 E C 1.950 178.425 176.600 -0.208 0.000 0.982 378 E CA 0.689 57.069 56.400 -0.033 0.000 0.809 378 E CB 0.026 29.788 29.700 0.104 0.000 0.756 378 E HN 0.358 nan 8.360 nan 0.000 0.459 379 I N 1.074 121.505 120.570 -0.230 0.000 2.252 379 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 379 I C 2.483 178.449 176.117 -0.252 0.000 1.102 379 I CA 0.860 61.943 61.300 -0.361 0.000 1.385 379 I CB -0.215 37.561 38.000 -0.374 0.000 1.064 379 I HN 0.089 nan 8.210 nan 0.000 0.414 380 A N 0.688 123.470 122.820 -0.064 0.000 1.940 380 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 380 A C 2.522 180.037 177.584 -0.115 0.000 1.176 380 A CA 1.874 53.920 52.037 0.015 0.000 0.631 380 A CB -0.784 18.261 19.000 0.074 0.000 0.814 380 A HN 0.443 nan 8.150 nan 0.000 0.446 381 A N 0.027 122.781 122.820 -0.109 0.000 1.902 381 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 381 A C 2.091 179.572 177.584 -0.172 0.000 1.181 381 A CA 1.490 53.467 52.037 -0.100 0.000 0.623 381 A CB -0.618 18.354 19.000 -0.047 0.000 0.818 381 A HN 0.511 nan 8.150 nan 0.000 0.443 382 I N -1.751 118.656 120.570 -0.272 0.000 2.163 382 I HA -0.268 3.902 4.170 -0.000 0.000 0.243 382 I C 2.257 178.140 176.117 -0.390 0.000 1.085 382 I CA 1.398 62.499 61.300 -0.332 0.000 1.347 382 I CB -0.500 37.226 38.000 -0.457 0.000 1.044 382 I HN 0.264 nan 8.210 nan 0.000 0.408 383 F N 0.948 120.619 119.950 -0.465 0.000 2.091 383 F HA -0.256 4.271 4.527 0.000 0.000 0.299 383 F C 2.755 178.135 175.800 -0.699 0.000 1.103 383 F CA 1.755 59.328 58.000 -0.711 0.000 1.228 383 F CB -0.706 37.526 39.000 -1.279 0.000 0.984 383 F HN -0.048 nan 8.300 nan 0.000 0.477 384 R N 0.229 120.483 120.500 -0.410 0.000 2.096 384 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 384 R C 2.111 178.411 176.300 0.001 0.000 1.127 384 R CA 1.507 57.557 56.100 -0.084 0.000 0.968 384 R CB -0.254 30.042 30.300 -0.007 0.000 0.861 384 R HN 0.357 nan 8.270 nan 0.000 0.440 385 Q N -0.923 118.804 119.800 -0.121 0.000 2.224 385 Q HA -0.057 4.283 4.340 -0.000 0.000 0.203 385 Q C 1.575 177.297 176.000 -0.463 0.000 0.970 385 Q CA 1.336 57.038 55.803 -0.168 0.000 0.865 385 Q CB 0.184 28.854 28.738 -0.114 0.000 0.922 385 Q HN 0.409 nan 8.270 nan 0.000 0.445 386 A N -0.359 122.136 122.820 -0.541 0.000 2.308 386 A HA 0.106 4.426 4.320 -0.000 0.000 0.217 386 A C 0.452 177.995 177.584 -0.068 0.000 1.216 386 A CA -0.383 51.300 52.037 -0.590 0.000 0.864 386 A CB -0.011 18.726 19.000 -0.440 0.000 0.902 386 A HN 0.275 nan 8.150 nan 0.000 0.499 387 F N 0.000 119.934 119.950 -0.026 0.000 2.286 387 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 387 F CA 0.000 58.090 58.000 0.150 0.000 1.383 387 F CB 0.000 39.170 39.000 0.284 0.000 1.145 387 F HN 0.000 nan 8.300 nan 0.000 0.574