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_S DATA FIRST_RESID 4 DATA SEQUENCE RMFDYLVPNV NFFGPNAISV VGERCQLLGG KKALLVTDKG LRXXKDGAVD DATA SEQUENCE KTLHYLREAG IEVAIFDGVE PNPKDTNVRD GLAVFRREQC DIIVTVGGGS DATA SEQUENCE PHDCGKGIGI AATHEGDLYQ YAGIETLTNP LPPIVAVNTT AGTASEVTRH DATA SEQUENCE CVLTNTETKV KFVIVSWRNL PSVSINDPLL MIGKPAALTA ATGMDALTHA DATA SEQUENCE VEAYISKDAN PVTDAAAMQA IRLIARNLRQ AVALGSNLQA REYMAYASLL DATA SEQUENCE AGMAFNNANL GYVHAMAHQL GGLYDMPHGV ANAVLLPHVA RYNLIANPEK DATA SEQUENCE FADIAELMGE NITGLSTLDA AEKAIAAITR LSMDIGIPQH LRDLGVKETD DATA SEQUENCE FPYMAEMALK DGNAFSNPRK GNEQEIAAIF RQAF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.027 176.300 -0.455 0.000 0.893 4 R CA 0.000 55.935 56.100 -0.275 0.000 0.921 4 R CB 0.000 30.220 30.300 -0.133 0.000 0.687 5 M N 1.234 120.336 119.600 -0.831 0.000 2.470 5 M HA 0.611 5.090 4.480 -0.000 0.000 0.285 5 M C -1.871 173.829 176.300 -1.000 0.000 1.213 5 M CA -0.762 54.126 55.300 -0.687 0.000 0.901 5 M CB 2.415 34.832 32.600 -0.305 0.000 1.718 5 M HN 0.032 nan 8.290 nan 0.000 0.469 6 F N 0.541 120.488 119.950 -0.005 0.000 2.601 6 F HA 0.453 4.979 4.527 -0.000 0.000 0.309 6 F C -0.637 175.172 175.800 0.015 0.000 1.089 6 F CA -0.903 57.103 58.000 0.010 0.000 0.940 6 F CB 1.574 40.590 39.000 0.026 0.000 1.273 6 F HN 0.516 nan 8.300 nan 0.000 0.450 7 D N -0.243 120.277 120.400 0.200 0.000 2.268 7 D HA 0.454 5.094 4.640 -0.000 0.000 0.249 7 D C -1.619 174.799 176.300 0.195 0.000 1.008 7 D CA -0.641 53.439 54.000 0.133 0.000 0.939 7 D CB 1.911 42.737 40.800 0.043 0.000 1.170 7 D HN 0.546 nan 8.370 nan 0.000 0.468 8 Y N 0.569 120.875 120.300 0.010 0.000 2.317 8 Y HA 0.339 4.889 4.550 -0.000 0.000 0.329 8 Y C -1.761 174.126 175.900 -0.021 0.000 1.101 8 Y CA -0.829 57.266 58.100 -0.009 0.000 1.228 8 Y CB 0.803 39.257 38.460 -0.011 0.000 1.123 8 Y HN 0.403 nan 8.280 nan 0.000 0.457 9 L N 6.773 127.842 121.223 -0.256 0.000 2.322 9 L HA 0.858 5.198 4.340 -0.000 0.000 0.279 9 L C -0.873 175.841 176.870 -0.261 0.000 1.036 9 L CA -1.323 53.418 54.840 -0.165 0.000 0.807 9 L CB 1.755 43.752 42.059 -0.104 0.000 1.226 9 L HN 0.435 nan 8.230 nan 0.000 0.433 10 V N 3.911 123.761 119.914 -0.106 0.000 2.924 10 V HA 0.443 4.563 4.120 -0.000 0.000 0.300 10 V C -2.491 173.598 176.094 -0.009 0.000 1.227 10 V CA -1.545 60.706 62.300 -0.081 0.000 0.954 10 V CB 2.932 34.738 31.823 -0.027 0.000 1.055 10 V HN 0.526 nan 8.190 nan 0.000 0.429 11 P HA 0.148 nan 4.420 nan 0.000 0.264 11 P C 0.577 177.897 177.300 0.033 0.000 1.183 11 P CA 0.555 63.665 63.100 0.017 0.000 0.763 11 P CB 0.454 32.163 31.700 0.015 0.000 0.807 12 N N 2.422 121.148 118.700 0.043 0.000 2.036 12 N HA -0.149 4.591 4.740 -0.000 0.000 0.199 12 N C -0.056 175.466 175.510 0.021 0.000 1.036 12 N CA 1.474 54.548 53.050 0.040 0.000 0.870 12 N CB -0.195 38.321 38.487 0.049 0.000 1.055 12 N HN 0.172 nan 8.380 nan 0.000 0.436 13 V N 0.471 120.401 119.914 0.026 0.000 2.495 13 V HA 0.433 4.553 4.120 -0.000 0.000 0.298 13 V C -1.059 175.040 176.094 0.009 0.000 1.031 13 V CA -0.757 61.538 62.300 -0.007 0.000 0.871 13 V CB 1.573 33.428 31.823 0.054 0.000 0.988 13 V HN 0.278 nan 8.190 nan 0.000 0.432 14 N N 3.635 122.282 118.700 -0.089 0.000 2.249 14 N HA 0.714 5.453 4.740 -0.000 0.000 0.296 14 N C -1.468 173.921 175.510 -0.201 0.000 1.051 14 N CA -0.401 52.656 53.050 0.012 0.000 0.815 14 N CB 2.060 40.626 38.487 0.131 0.000 1.487 14 N HN 0.464 nan 8.380 nan 0.000 0.475 15 F N 2.004 121.992 119.950 0.063 0.000 2.495 15 F HA 0.662 5.189 4.527 -0.000 0.000 0.327 15 F C -0.595 175.273 175.800 0.113 0.000 1.103 15 F CA -0.764 57.205 58.000 -0.051 0.000 0.949 15 F CB 1.065 40.036 39.000 -0.048 0.000 1.142 15 F HN 0.395 nan 8.300 nan 0.000 0.457 16 F N -0.066 120.032 119.950 0.248 0.000 2.668 16 F HA 0.937 5.464 4.527 -0.000 0.000 0.309 16 F C -0.232 175.735 175.800 0.277 0.000 1.117 16 F CA -1.475 56.678 58.000 0.256 0.000 0.951 16 F CB 1.500 40.681 39.000 0.301 0.000 1.323 16 F HN 0.852 nan 8.300 nan 0.000 0.451 17 G N 0.578 109.696 108.800 0.530 0.000 2.570 17 G HA2 0.186 4.146 3.960 -0.000 0.000 0.686 17 G HA3 0.186 4.146 3.960 -0.000 0.000 0.686 17 G C -3.454 171.561 174.900 0.192 0.000 1.257 17 G CA -1.094 44.242 45.100 0.393 0.000 0.846 17 G HN 0.597 nan 8.290 nan 0.000 0.627 18 P HA 0.107 nan 4.420 nan 0.000 0.260 18 P C 0.626 177.959 177.300 0.055 0.000 1.172 18 P CA 0.993 64.136 63.100 0.072 0.000 0.760 18 P CB 0.190 31.925 31.700 0.059 0.000 0.773 19 N N 1.696 120.418 118.700 0.037 0.000 2.754 19 N HA -0.233 4.507 4.740 -0.000 0.000 0.248 19 N C 0.706 176.192 175.510 -0.040 0.000 1.093 19 N CA 0.954 54.007 53.050 0.005 0.000 0.699 19 N CB -1.334 37.158 38.487 0.008 0.000 1.016 19 N HN 0.476 nan 8.380 nan 0.000 0.552 20 A N -0.764 122.055 122.820 -0.002 0.000 2.208 20 A HA 0.122 4.442 4.320 -0.000 0.000 0.209 20 A C 2.007 179.519 177.584 -0.119 0.000 1.161 20 A CA 0.748 52.772 52.037 -0.023 0.000 0.782 20 A CB -0.098 18.968 19.000 0.109 0.000 0.816 20 A HN 0.422 nan 8.150 nan 0.000 0.477 21 I N 0.804 121.311 120.570 -0.106 0.000 2.614 21 I HA -0.169 4.001 4.170 -0.000 0.000 0.258 21 I C 2.420 178.310 176.117 -0.377 0.000 1.189 21 I CA 1.648 62.871 61.300 -0.129 0.000 1.462 21 I CB -0.204 37.800 38.000 0.007 0.000 1.092 21 I HN 0.390 nan 8.210 nan 0.000 0.442 22 S N -0.232 115.091 115.700 -0.629 0.000 2.493 22 S HA -0.125 4.345 4.470 -0.000 0.000 0.243 22 S C 1.659 175.824 174.600 -0.725 0.000 0.991 22 S CA 1.063 58.532 58.200 -1.219 0.000 0.957 22 S CB -1.305 61.404 63.200 -0.819 0.000 0.756 22 S HN 0.438 nan 8.310 nan 0.000 0.521 23 V N -0.721 118.886 119.914 -0.513 0.000 3.621 23 V HA 0.259 4.379 4.120 -0.000 0.000 0.285 23 V C 1.904 177.820 176.094 -0.297 0.000 1.346 23 V CA 0.233 62.260 62.300 -0.455 0.000 1.104 23 V CB -0.744 30.594 31.823 -0.808 0.000 0.913 23 V HN 0.385 nan 8.190 nan 0.000 0.432 24 V N 0.421 120.218 119.914 -0.194 0.000 2.255 24 V HA -0.062 4.058 4.120 -0.000 0.000 0.247 24 V C 2.660 178.737 176.094 -0.029 0.000 1.051 24 V CA 2.607 64.866 62.300 -0.069 0.000 1.018 24 V CB -1.989 29.841 31.823 0.012 0.000 0.641 24 V HN 0.485 nan 8.190 nan 0.000 0.445 25 G N -0.563 108.237 108.800 0.001 0.000 2.404 25 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.215 25 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.215 25 G C 1.535 176.427 174.900 -0.015 0.000 1.174 25 G CA 0.864 45.972 45.100 0.013 0.000 0.780 25 G HN 0.631 nan 8.290 nan 0.000 0.537 26 E N -0.006 120.167 120.200 -0.045 0.000 2.086 26 E HA -0.206 4.144 4.350 -0.000 0.000 0.200 26 E C 2.603 179.177 176.600 -0.042 0.000 1.012 26 E CA 0.891 57.258 56.400 -0.056 0.000 0.812 26 E CB -0.008 29.628 29.700 -0.108 0.000 0.743 26 E HN 0.159 nan 8.360 nan 0.000 0.453 27 R N -0.236 120.228 120.500 -0.059 0.000 2.153 27 R HA -0.010 4.330 4.340 -0.000 0.000 0.218 27 R C 2.325 178.631 176.300 0.010 0.000 1.072 27 R CA 0.621 56.713 56.100 -0.014 0.000 0.990 27 R CB -0.751 29.540 30.300 -0.015 0.000 0.889 27 R HN 0.356 nan 8.270 nan 0.000 0.452 28 C N 0.678 119.980 119.300 0.004 0.000 2.450 28 C HA -0.026 4.434 4.460 -0.000 0.000 0.279 28 C C 2.570 177.567 174.990 0.012 0.000 1.335 28 C CA 0.447 59.474 59.018 0.015 0.000 1.749 28 C CB -0.524 27.226 27.740 0.016 0.000 1.963 28 C HN 0.503 nan 8.230 nan 0.000 0.501 29 Q N 0.345 120.149 119.800 0.006 0.000 2.084 29 Q HA -0.131 4.208 4.340 -0.000 0.000 0.202 29 Q C 2.096 178.103 176.000 0.011 0.000 0.978 29 Q CA 1.335 57.141 55.803 0.006 0.000 0.844 29 Q CB -0.193 28.546 28.738 0.001 0.000 0.898 29 Q HN 0.660 nan 8.270 nan 0.000 0.426 30 L N 0.030 121.263 121.223 0.016 0.000 2.179 30 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 30 L C 2.008 178.894 176.870 0.027 0.000 1.096 30 L CA 0.544 55.398 54.840 0.023 0.000 0.779 30 L CB -0.150 41.928 42.059 0.032 0.000 0.922 30 L HN 0.211 nan 8.230 nan 0.000 0.443 31 L N 0.152 121.393 121.223 0.030 0.000 2.622 31 L HA 0.060 4.400 4.340 -0.000 0.000 0.233 31 L C 1.150 178.036 176.870 0.025 0.000 1.156 31 L CA 0.447 55.306 54.840 0.032 0.000 0.866 31 L CB -0.653 41.428 42.059 0.037 0.000 0.980 31 L HN 0.501 nan 8.230 nan 0.000 0.448 32 G N 0.571 109.383 108.800 0.020 0.000 2.256 32 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.272 32 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.272 32 G C 0.346 175.254 174.900 0.012 0.000 1.076 32 G CA -0.002 45.106 45.100 0.014 0.000 0.882 32 G HN 0.507 nan 8.290 nan 0.000 0.497 33 G N -0.466 108.341 108.800 0.013 0.000 2.347 33 G HA2 0.577 4.537 3.960 -0.000 0.000 0.314 33 G HA3 0.577 4.537 3.960 -0.000 0.000 0.314 33 G C 0.744 175.642 174.900 -0.002 0.000 1.126 33 G CA -0.338 44.767 45.100 0.009 0.000 0.929 33 G HN 0.224 nan 8.290 nan 0.000 0.441 34 K N 1.412 121.804 120.400 -0.014 0.000 2.168 34 K HA 0.104 4.424 4.320 -0.000 0.000 0.201 34 K C 0.643 177.225 176.600 -0.030 0.000 1.049 34 K CA 0.623 56.897 56.287 -0.021 0.000 0.974 34 K CB 0.469 32.953 32.500 -0.026 0.000 0.792 34 K HN 0.380 nan 8.250 nan 0.000 0.463 35 K N 0.771 121.144 120.400 -0.046 0.000 2.545 35 K HA 0.374 4.694 4.320 -0.000 0.000 0.252 35 K C -1.684 174.875 176.600 -0.069 0.000 0.948 35 K CA -0.272 55.976 56.287 -0.064 0.000 0.827 35 K CB 1.952 34.394 32.500 -0.098 0.000 1.128 35 K HN 0.007 nan 8.250 nan 0.000 0.429 36 A N 3.666 126.466 122.820 -0.034 0.000 2.301 36 A HA 0.484 4.804 4.320 -0.000 0.000 0.312 36 A C -1.113 176.476 177.584 0.007 0.000 1.182 36 A CA -0.673 51.364 52.037 -0.001 0.000 0.826 36 A CB 0.677 19.693 19.000 0.027 0.000 1.134 36 A HN 0.661 nan 8.150 nan 0.000 0.501 37 L N 3.902 125.153 121.223 0.047 0.000 2.272 37 L HA 0.333 4.673 4.340 -0.000 0.000 0.284 37 L C -0.515 176.436 176.870 0.134 0.000 1.045 37 L CA -0.484 54.414 54.840 0.096 0.000 0.842 37 L CB 0.737 42.900 42.059 0.172 0.000 1.224 37 L HN 0.627 nan 8.230 nan 0.000 0.430 38 L N 6.864 128.162 121.223 0.124 0.000 2.456 38 L HA 0.235 4.575 4.340 -0.000 0.000 0.277 38 L C -0.630 176.347 176.870 0.178 0.000 1.124 38 L CA 0.316 55.234 54.840 0.130 0.000 0.880 38 L CB 0.866 42.985 42.059 0.100 0.000 1.192 38 L HN 0.341 nan 8.230 nan 0.000 0.463 39 V N 5.750 125.774 119.914 0.183 0.000 2.350 39 V HA 0.546 4.666 4.120 -0.000 0.000 0.276 39 V C 0.437 176.608 176.094 0.129 0.000 1.028 39 V CA -0.234 62.202 62.300 0.227 0.000 0.860 39 V CB 1.358 33.322 31.823 0.237 0.000 0.990 39 V HN 0.937 nan 8.190 nan 0.000 0.453 40 T N 2.691 117.290 114.554 0.075 0.000 2.647 40 T HA 0.355 4.705 4.350 -0.000 0.000 0.295 40 T C -1.570 173.095 174.700 -0.058 0.000 1.126 40 T CA -0.536 61.565 62.100 0.003 0.000 1.040 40 T CB 2.035 70.908 68.868 0.009 0.000 1.472 40 T HN 0.629 nan 8.240 nan 0.000 0.500 41 D N 0.906 121.272 120.400 -0.058 0.000 2.268 41 D HA 0.372 5.011 4.640 -0.000 0.000 0.249 41 D C 0.757 177.013 176.300 -0.073 0.000 1.008 41 D CA -0.581 53.376 54.000 -0.070 0.000 0.939 41 D CB 1.737 42.508 40.800 -0.048 0.000 1.170 41 D HN 0.349 nan 8.370 nan 0.000 0.468 42 K N 0.875 121.228 120.400 -0.078 0.000 2.147 42 K HA -0.080 4.240 4.320 -0.000 0.000 0.205 42 K C 1.712 178.289 176.600 -0.039 0.000 1.049 42 K CA 0.715 56.964 56.287 -0.063 0.000 0.936 42 K CB -0.363 32.101 32.500 -0.060 0.000 0.722 42 K HN 0.543 nan 8.250 nan 0.000 0.446 43 G N 0.822 109.603 108.800 -0.032 0.000 2.403 43 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.216 43 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.216 43 G C 1.603 176.494 174.900 -0.015 0.000 1.154 43 G CA 0.180 45.268 45.100 -0.020 0.000 0.784 43 G HN 0.149 nan 8.290 nan 0.000 0.538 44 L N -0.165 121.047 121.223 -0.018 0.000 2.179 44 L HA 0.193 4.533 4.340 -0.000 0.000 0.208 44 L C 1.928 178.795 176.870 -0.005 0.000 1.096 44 L CA -0.086 54.749 54.840 -0.009 0.000 0.779 44 L CB -0.188 41.866 42.059 -0.009 0.000 0.922 44 L HN 0.110 nan 8.230 nan 0.000 0.443 49 D N -1.892 118.508 120.400 -0.001 0.000 2.406 49 D HA 0.200 4.840 4.640 -0.000 0.000 0.086 49 D C 0.402 176.702 176.300 -0.000 0.000 1.403 49 D CA 0.608 54.608 54.000 -0.001 0.000 1.358 49 D CB 0.098 40.898 40.800 0.000 0.000 2.445 49 D HN 0.074 nan 8.370 nan 0.000 0.205 50 G N -0.280 108.522 108.800 0.004 0.000 4.340 50 G HA2 0.502 4.462 3.960 -0.000 0.000 0.232 50 G HA3 0.502 4.462 3.960 -0.000 0.000 0.232 50 G C -0.070 174.840 174.900 0.016 0.000 3.572 50 G CA 0.594 45.697 45.100 0.005 0.000 0.648 50 G HN 0.649 nan 8.290 nan 0.000 0.221 51 A N -0.439 122.395 122.820 0.024 0.000 2.074 51 A HA 0.508 4.828 4.320 -0.000 0.000 0.200 51 A C 2.216 179.831 177.584 0.052 0.000 1.335 51 A CA 1.590 53.650 52.037 0.039 0.000 0.922 51 A CB -0.129 18.890 19.000 0.033 0.000 0.972 51 A HN 1.334 nan 8.150 nan 0.000 0.475 52 V N -2.044 117.896 119.914 0.042 0.000 2.951 52 V HA -0.039 4.081 4.120 -0.000 0.000 0.255 52 V C 1.372 177.499 176.094 0.054 0.000 1.088 52 V CA 1.969 64.299 62.300 0.051 0.000 1.109 52 V CB -0.651 31.195 31.823 0.038 0.000 0.724 52 V HN 0.271 nan 8.190 nan 0.000 0.471 53 D N 0.908 121.333 120.400 0.042 0.000 2.178 53 D HA -0.083 4.557 4.640 -0.000 0.000 0.202 53 D C 2.152 178.486 176.300 0.057 0.000 0.974 53 D CA 1.106 55.128 54.000 0.037 0.000 0.841 53 D CB -0.096 40.712 40.800 0.014 0.000 0.953 53 D HN 0.401 nan 8.370 nan 0.000 0.478 54 K N 0.358 120.801 120.400 0.071 0.000 2.025 54 K HA -0.077 4.243 4.320 -0.000 0.000 0.207 54 K C 2.304 179.035 176.600 0.218 0.000 1.049 54 K CA 1.397 57.760 56.287 0.126 0.000 0.933 54 K CB -1.122 31.461 32.500 0.139 0.000 0.714 54 K HN 0.328 nan 8.250 nan 0.000 0.438 55 T N 0.568 115.223 114.554 0.168 0.000 2.720 55 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 55 T C 2.013 176.800 174.700 0.146 0.000 1.037 55 T CA 1.027 63.226 62.100 0.165 0.000 1.144 55 T CB -0.373 68.563 68.868 0.114 0.000 0.864 55 T HN -0.075 nan 8.240 nan 0.000 0.444 56 L N 1.074 122.360 121.223 0.105 0.000 2.131 56 L HA 0.040 4.380 4.340 -0.000 0.000 0.210 56 L C 2.476 179.377 176.870 0.052 0.000 1.092 56 L CA 1.720 56.602 54.840 0.070 0.000 0.759 56 L CB -1.266 40.825 42.059 0.053 0.000 0.903 56 L HN 0.558 nan 8.230 nan 0.000 0.435 57 H N -1.769 117.269 119.070 -0.054 0.000 2.299 57 H HA -0.192 4.364 4.556 -0.000 0.000 0.302 57 H C 1.998 177.202 175.328 -0.206 0.000 1.078 57 H CA 2.087 58.024 56.048 -0.186 0.000 1.323 57 H CB -0.252 29.303 29.762 -0.344 0.000 1.381 57 H HN 0.361 nan 8.280 nan 0.000 0.498 58 Y N -1.066 119.225 120.300 -0.015 0.000 2.457 58 Y HA -0.031 4.519 4.550 -0.000 0.000 0.292 58 Y C 2.171 178.025 175.900 -0.077 0.000 1.125 58 Y CA 0.233 58.288 58.100 -0.076 0.000 1.254 58 Y CB 0.077 38.544 38.460 0.011 0.000 1.012 58 Y HN 0.229 nan 8.280 nan 0.000 0.555 59 L N -0.051 121.223 121.223 0.086 0.000 2.179 59 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 59 L C 2.043 178.908 176.870 -0.008 0.000 1.096 59 L CA 1.569 56.434 54.840 0.042 0.000 0.779 59 L CB -0.269 41.820 42.059 0.051 0.000 0.922 59 L HN 0.029 nan 8.230 nan 0.000 0.443 60 R N -1.235 119.234 120.500 -0.052 0.000 2.173 60 R HA -0.017 4.323 4.340 -0.000 0.000 0.208 60 R C 1.863 178.097 176.300 -0.110 0.000 1.035 60 R CA 0.500 56.555 56.100 -0.075 0.000 1.004 60 R CB 0.005 30.257 30.300 -0.080 0.000 0.917 60 R HN 0.339 nan 8.270 nan 0.000 0.462 61 E N 0.259 120.356 120.200 -0.172 0.000 2.418 61 E HA -0.057 4.293 4.350 -0.000 0.000 0.197 61 E C 0.881 177.441 176.600 -0.068 0.000 1.026 61 E CA 0.573 56.873 56.400 -0.167 0.000 0.862 61 E CB 0.265 29.800 29.700 -0.275 0.000 0.799 61 E HN 0.319 nan 8.360 nan 0.000 0.518 62 A N -0.273 122.524 122.820 -0.038 0.000 2.390 62 A HA 0.377 4.697 4.320 -0.000 0.000 0.232 62 A C 1.159 178.733 177.584 -0.018 0.000 1.233 62 A CA 0.504 52.532 52.037 -0.015 0.000 0.907 62 A CB 0.373 19.374 19.000 0.001 0.000 0.967 62 A HN 0.246 nan 8.150 nan 0.000 0.512 63 G N -0.212 108.572 108.800 -0.026 0.000 2.291 63 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.271 63 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.271 63 G C -0.444 174.446 174.900 -0.017 0.000 1.099 63 G CA 0.252 45.338 45.100 -0.023 0.000 0.919 63 G HN 0.416 nan 8.290 nan 0.000 0.496 64 I N 0.473 121.034 120.570 -0.016 0.000 2.439 64 I HA 0.361 4.531 4.170 -0.000 0.000 0.285 64 I C 0.372 176.482 176.117 -0.012 0.000 1.021 64 I CA -0.695 60.598 61.300 -0.011 0.000 1.091 64 I CB 1.579 39.577 38.000 -0.002 0.000 1.242 64 I HN 0.246 nan 8.210 nan 0.000 0.439 65 E N 4.056 124.247 120.200 -0.016 0.000 2.374 65 E HA 0.527 4.877 4.350 -0.000 0.000 0.260 65 E C -0.920 175.673 176.600 -0.011 0.000 1.101 65 E CA -0.443 55.947 56.400 -0.015 0.000 0.907 65 E CB 2.158 31.845 29.700 -0.020 0.000 1.014 65 E HN 0.333 nan 8.360 nan 0.000 0.427 66 V N 0.517 120.429 119.914 -0.003 0.000 2.888 66 V HA 0.623 4.742 4.120 -0.000 0.000 0.309 66 V C -1.683 174.420 176.094 0.015 0.000 1.114 66 V CA -0.494 61.811 62.300 0.009 0.000 0.940 66 V CB 1.897 33.735 31.823 0.025 0.000 1.021 66 V HN 0.721 nan 8.190 nan 0.000 0.426 67 A N 6.847 129.680 122.820 0.023 0.000 2.277 67 A HA 0.756 5.076 4.320 -0.000 0.000 0.318 67 A C -0.324 177.315 177.584 0.090 0.000 1.339 67 A CA -0.578 51.486 52.037 0.045 0.000 0.875 67 A CB 0.325 19.342 19.000 0.028 0.000 1.158 67 A HN 1.447 nan 8.150 nan 0.000 0.514 68 I N -0.210 120.416 120.570 0.093 0.000 2.752 68 I HA 0.504 4.674 4.170 -0.000 0.000 0.287 68 I C -0.451 175.788 176.117 0.203 0.000 1.188 68 I CA 0.173 61.543 61.300 0.117 0.000 1.427 68 I CB 0.025 38.066 38.000 0.068 0.000 1.365 68 I HN 0.442 nan 8.210 nan 0.000 0.585 69 F N 5.936 125.911 119.950 0.042 0.000 2.553 69 F HA 0.452 4.979 4.527 -0.000 0.000 0.335 69 F C -0.787 175.036 175.800 0.038 0.000 1.148 69 F CA -1.111 56.916 58.000 0.045 0.000 0.963 69 F CB 1.185 40.222 39.000 0.062 0.000 1.217 69 F HN 0.707 nan 8.300 nan 0.000 0.441 70 D N 1.944 122.026 120.400 -0.529 0.000 2.593 70 D HA 0.234 4.874 4.640 -0.000 0.000 0.241 70 D C 1.082 177.044 176.300 -0.563 0.000 1.257 70 D CA -0.144 53.605 54.000 -0.419 0.000 0.828 70 D CB 0.601 41.288 40.800 -0.189 0.000 1.049 70 D HN 0.584 nan 8.370 nan 0.000 0.490 71 G N 0.269 108.375 108.800 -1.157 0.000 3.678 71 G HA2 0.348 4.308 3.960 -0.000 0.000 0.287 71 G HA3 0.348 4.308 3.960 -0.000 0.000 0.287 71 G C -0.148 174.549 174.900 -0.338 0.000 1.280 71 G CA -0.347 44.329 45.100 -0.707 0.000 1.118 71 G HN 0.192 nan 8.290 nan 0.000 0.563 72 V N 0.391 120.163 119.914 -0.238 0.000 2.435 72 V HA 0.366 4.486 4.120 -0.000 0.000 0.290 72 V C -0.187 175.887 176.094 -0.033 0.000 1.030 72 V CA -0.966 61.310 62.300 -0.040 0.000 0.881 72 V CB 1.672 33.504 31.823 0.014 0.000 0.983 72 V HN 0.377 nan 8.190 nan 0.000 0.445 73 E N 4.874 125.078 120.200 0.006 0.000 2.250 73 E HA 0.411 4.761 4.350 -0.000 0.000 0.269 73 E C -2.627 173.984 176.600 0.018 0.000 1.018 73 E CA -2.120 54.285 56.400 0.008 0.000 0.873 73 E CB 0.962 30.674 29.700 0.021 0.000 1.134 73 E HN 0.456 nan 8.360 nan 0.000 0.403 74 P HA -0.062 nan 4.420 nan 0.000 0.263 74 P C -1.225 176.101 177.300 0.043 0.000 1.195 74 P CA 0.455 63.572 63.100 0.030 0.000 0.762 74 P CB 0.034 31.754 31.700 0.033 0.000 0.799 75 N N 1.294 120.023 118.700 0.049 0.000 2.422 75 N HA -0.121 4.619 4.740 -0.000 0.000 0.289 75 N C -2.585 172.957 175.510 0.052 0.000 1.385 75 N CA -0.464 52.619 53.050 0.055 0.000 0.639 75 N CB -0.993 37.534 38.487 0.067 0.000 0.914 75 N HN 0.340 nan 8.380 nan 0.000 0.516 76 P HA 0.037 nan 4.420 nan 0.000 0.267 76 P C -0.257 177.094 177.300 0.085 0.000 1.209 76 P CA 0.213 63.351 63.100 0.064 0.000 0.763 76 P CB 0.661 32.395 31.700 0.057 0.000 0.816 77 K N 2.908 123.367 120.400 0.099 0.000 2.126 77 K HA 0.065 4.385 4.320 -0.000 0.000 0.257 77 K C 1.133 177.825 176.600 0.154 0.000 1.007 77 K CA -0.161 56.196 56.287 0.116 0.000 0.928 77 K CB 0.613 33.169 32.500 0.093 0.000 1.013 77 K HN 0.518 nan 8.250 nan 0.000 0.473 78 D N 0.093 120.602 120.400 0.182 0.000 2.347 78 D HA -0.082 4.558 4.640 -0.000 0.000 0.215 78 D C 0.545 176.920 176.300 0.126 0.000 0.976 78 D CA 0.888 55.012 54.000 0.207 0.000 0.884 78 D CB 0.001 40.913 40.800 0.187 0.000 0.915 78 D HN 0.399 nan 8.370 nan 0.000 0.526 79 T N -0.209 114.407 114.554 0.102 0.000 3.051 79 T HA 0.027 4.377 4.350 -0.000 0.000 0.255 79 T C 1.681 176.451 174.700 0.117 0.000 1.085 79 T CA 0.129 62.281 62.100 0.087 0.000 1.109 79 T CB -0.162 68.747 68.868 0.068 0.000 0.921 79 T HN 0.280 nan 8.240 nan 0.000 0.488 80 N N 1.005 119.789 118.700 0.141 0.000 2.244 80 N HA -0.056 4.684 4.740 -0.000 0.000 0.183 80 N C 1.680 177.312 175.510 0.202 0.000 1.016 80 N CA 0.667 53.839 53.050 0.203 0.000 0.866 80 N CB -0.066 38.530 38.487 0.182 0.000 0.980 80 N HN 0.136 nan 8.380 nan 0.000 0.430 81 V N 1.652 121.645 119.914 0.131 0.000 2.379 81 V HA -0.137 3.983 4.120 -0.000 0.000 0.245 81 V C 2.194 178.292 176.094 0.007 0.000 1.044 81 V CA 1.384 63.724 62.300 0.067 0.000 1.036 81 V CB -0.349 31.526 31.823 0.088 0.000 0.664 81 V HN 0.266 nan 8.190 nan 0.000 0.453 82 R N 0.002 120.525 120.500 0.039 0.000 2.120 82 R HA -0.142 4.198 4.340 -0.000 0.000 0.234 82 R C 1.957 178.251 176.300 -0.010 0.000 1.123 82 R CA 1.569 57.680 56.100 0.018 0.000 0.975 82 R CB -0.454 29.869 30.300 0.040 0.000 0.866 82 R HN 0.550 nan 8.270 nan 0.000 0.446 83 D N -0.025 120.385 120.400 0.017 0.000 2.097 83 D HA -0.082 4.558 4.640 -0.000 0.000 0.197 83 D C 1.956 178.048 176.300 -0.347 0.000 0.984 83 D CA 1.490 55.493 54.000 0.006 0.000 0.826 83 D CB -0.507 40.452 40.800 0.264 0.000 0.973 83 D HN 0.333 nan 8.370 nan 0.000 0.460 84 G N 1.142 109.562 108.800 -0.634 0.000 2.442 84 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.219 84 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.219 84 G C 1.593 176.243 174.900 -0.417 0.000 1.141 84 G CA 0.532 45.006 45.100 -1.044 0.000 0.763 84 G HN 0.232 nan 8.290 nan 0.000 0.554 85 L N 1.152 122.249 121.223 -0.210 0.000 2.156 85 L HA 0.310 4.650 4.340 -0.000 0.000 0.208 85 L C 2.877 179.752 176.870 0.009 0.000 1.095 85 L CA 1.833 56.622 54.840 -0.086 0.000 0.770 85 L CB -0.616 41.391 42.059 -0.086 0.000 0.914 85 L HN 0.198 nan 8.230 nan 0.000 0.439 86 A N -1.322 121.472 122.820 -0.043 0.000 1.968 86 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 86 A C 2.159 179.745 177.584 0.004 0.000 1.169 86 A CA 1.576 53.612 52.037 -0.001 0.000 0.638 86 A CB -0.742 18.259 19.000 0.002 0.000 0.812 86 A HN 0.288 nan 8.150 nan 0.000 0.446 87 V N -1.466 118.410 119.914 -0.063 0.000 2.488 87 V HA -0.148 3.972 4.120 -0.000 0.000 0.246 87 V C 2.143 178.245 176.094 0.013 0.000 1.046 87 V CA 1.572 63.853 62.300 -0.030 0.000 1.053 87 V CB -0.974 30.800 31.823 -0.081 0.000 0.679 87 V HN 0.598 nan 8.190 nan 0.000 0.458 88 F N 1.497 121.373 119.950 -0.123 0.000 2.043 88 F HA -0.269 4.258 4.527 -0.000 0.000 0.297 88 F C 2.681 178.454 175.800 -0.045 0.000 1.121 88 F CA 2.144 60.098 58.000 -0.077 0.000 1.199 88 F CB -0.173 38.776 39.000 -0.085 0.000 0.968 88 F HN -0.048 nan 8.300 nan 0.000 0.478 89 R N -0.378 120.233 120.500 0.184 0.000 2.073 89 R HA -0.152 4.188 4.340 -0.000 0.000 0.234 89 R C 2.455 178.754 176.300 -0.002 0.000 1.134 89 R CA 1.571 57.728 56.100 0.095 0.000 0.952 89 R CB -0.540 29.829 30.300 0.116 0.000 0.850 89 R HN 0.271 nan 8.270 nan 0.000 0.433 90 R N 0.808 121.309 120.500 0.003 0.000 2.105 90 R HA -0.122 4.218 4.340 -0.000 0.000 0.239 90 R C 1.099 177.377 176.300 -0.037 0.000 1.135 90 R CA 1.290 57.384 56.100 -0.009 0.000 0.967 90 R CB 0.162 30.465 30.300 0.006 0.000 0.861 90 R HN 0.127 nan 8.270 nan 0.000 0.442 91 E N 0.614 120.774 120.200 -0.068 0.000 2.463 91 E HA -0.019 4.331 4.350 -0.000 0.000 0.193 91 E C -0.404 176.097 176.600 -0.164 0.000 1.041 91 E CA 0.028 56.370 56.400 -0.096 0.000 0.879 91 E CB 0.480 30.128 29.700 -0.086 0.000 0.997 91 E HN 0.311 nan 8.360 nan 0.000 0.478 92 Q N -0.082 119.606 119.800 -0.186 0.000 2.431 92 Q HA -0.214 4.126 4.340 -0.000 0.000 0.344 92 Q C -0.350 175.428 176.000 -0.371 0.000 1.384 92 Q CA 0.139 55.806 55.803 -0.227 0.000 0.984 92 Q CB -2.080 26.582 28.738 -0.126 0.000 1.204 92 Q HN 0.291 nan 8.270 nan 0.000 0.392 93 C N -0.007 118.858 119.300 -0.725 0.000 2.700 93 C HA 0.057 4.517 4.460 -0.000 0.000 0.397 93 C C 1.704 176.287 174.990 -0.677 0.000 1.301 93 C CA 0.031 58.536 59.018 -0.855 0.000 2.219 93 C CB 0.755 27.702 27.740 -1.321 0.000 2.699 93 C HN 0.665 nan 8.230 nan 0.000 0.669 94 D N -0.765 119.444 120.400 -0.319 0.000 2.415 94 D HA 0.304 4.944 4.640 -0.000 0.000 0.269 94 D C -0.287 176.037 176.300 0.039 0.000 1.099 94 D CA 0.230 54.177 54.000 -0.088 0.000 0.865 94 D CB 0.451 41.211 40.800 -0.068 0.000 1.359 94 D HN 0.573 nan 8.370 nan 0.000 0.506 95 I N 1.024 121.621 120.570 0.046 0.000 2.722 95 I HA 0.337 4.507 4.170 -0.000 0.000 0.292 95 I C -1.547 174.657 176.117 0.144 0.000 1.267 95 I CA -0.730 60.633 61.300 0.104 0.000 1.036 95 I CB 2.246 40.280 38.000 0.056 0.000 1.281 95 I HN -0.262 nan 8.210 nan 0.000 0.423 96 I N 7.805 128.482 120.570 0.178 0.000 2.312 96 I HA 0.346 4.516 4.170 -0.000 0.000 0.290 96 I C -0.726 175.468 176.117 0.128 0.000 1.008 96 I CA -0.731 60.677 61.300 0.181 0.000 1.226 96 I CB 1.504 39.615 38.000 0.184 0.000 1.371 96 I HN 0.186 nan 8.210 nan 0.000 0.468 97 V N 5.279 125.267 119.914 0.124 0.000 2.347 97 V HA 0.341 4.461 4.120 -0.000 0.000 0.280 97 V C 0.288 176.465 176.094 0.140 0.000 1.021 97 V CA -0.486 61.883 62.300 0.116 0.000 0.847 97 V CB 1.598 33.479 31.823 0.095 0.000 0.990 97 V HN 0.807 nan 8.190 nan 0.000 0.444 98 T N 2.359 117.014 114.554 0.168 0.000 2.772 98 T HA 0.654 5.004 4.350 -0.000 0.000 0.288 98 T C -0.650 174.186 174.700 0.227 0.000 0.994 98 T CA -0.680 61.546 62.100 0.210 0.000 0.951 98 T CB 1.414 70.465 68.868 0.306 0.000 0.933 98 T HN 0.598 nan 8.240 nan 0.000 0.447 99 V N 3.027 123.016 119.914 0.125 0.000 2.495 99 V HA 0.936 5.056 4.120 -0.000 0.000 0.298 99 V C 0.253 176.332 176.094 -0.025 0.000 1.031 99 V CA 0.924 63.280 62.300 0.094 0.000 0.871 99 V CB 0.708 32.586 31.823 0.091 0.000 0.988 99 V HN 1.616 nan 8.190 nan 0.000 0.432 100 G N 4.084 112.836 108.800 -0.080 0.000 2.302 100 G HA2 0.407 4.367 3.960 -0.000 0.000 0.264 100 G HA3 0.407 4.367 3.960 -0.000 0.000 0.264 100 G C 0.109 174.862 174.900 -0.246 0.000 1.335 100 G CA 0.054 45.065 45.100 -0.149 0.000 0.982 100 G HN 1.461 nan 8.290 nan 0.000 0.473 101 G N -0.894 107.786 108.800 -0.199 0.000 3.137 101 G HA2 0.531 4.491 3.960 -0.000 0.000 0.163 101 G HA3 0.531 4.491 3.960 -0.000 0.000 0.163 101 G C 1.515 176.317 174.900 -0.165 0.000 1.602 101 G CA 1.011 46.045 45.100 -0.111 0.000 1.067 101 G HN 1.774 nan 8.290 nan 0.000 0.568 102 G N -0.320 108.463 108.800 -0.028 0.000 2.408 102 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.215 102 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.215 102 G C 2.044 176.940 174.900 -0.007 0.000 1.156 102 G CA 1.542 46.657 45.100 0.025 0.000 0.793 102 G HN 0.477 nan 8.290 nan 0.000 0.535 103 S N 2.021 117.700 115.700 -0.035 0.000 2.354 103 S HA -0.096 4.374 4.470 -0.000 0.000 0.219 103 S C 0.067 174.659 174.600 -0.013 0.000 1.035 103 S CA 1.655 59.847 58.200 -0.014 0.000 1.037 103 S CB -1.161 62.031 63.200 -0.013 0.000 0.956 103 S HN 0.295 nan 8.310 nan 0.000 0.428 104 P HA -0.050 nan 4.420 nan 0.000 0.218 104 P C 0.825 178.146 177.300 0.034 0.000 1.149 104 P CA 1.206 64.284 63.100 -0.036 0.000 0.817 104 P CB -0.118 31.515 31.700 -0.112 0.000 0.785 105 H N -1.162 117.943 119.070 0.057 0.000 2.326 105 H HA -0.079 4.477 4.556 -0.000 0.000 0.301 105 H C 1.608 176.958 175.328 0.036 0.000 1.081 105 H CA 0.856 56.934 56.048 0.049 0.000 1.334 105 H CB -0.253 29.538 29.762 0.049 0.000 1.385 105 H HN 0.066 nan 8.280 nan 0.000 0.504 106 D N 0.054 120.543 120.400 0.149 0.000 2.144 106 D HA -0.152 4.488 4.640 -0.000 0.000 0.200 106 D C 2.259 178.591 176.300 0.054 0.000 0.978 106 D CA 0.629 54.674 54.000 0.075 0.000 0.833 106 D CB -0.580 40.246 40.800 0.043 0.000 0.961 106 D HN 0.310 nan 8.370 nan 0.000 0.470 107 C N 0.635 119.980 119.300 0.074 0.000 2.453 107 C HA 0.005 4.465 4.460 -0.000 0.000 0.277 107 C C 2.860 177.895 174.990 0.075 0.000 1.262 107 C CA 1.420 60.490 59.018 0.087 0.000 1.718 107 C CB -1.121 26.699 27.740 0.133 0.000 2.031 107 C HN 0.423 nan 8.230 nan 0.000 0.480 108 G N -0.001 108.857 108.800 0.097 0.000 2.450 108 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.220 108 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.220 108 G C 1.786 176.702 174.900 0.026 0.000 1.130 108 G CA 0.800 45.950 45.100 0.084 0.000 0.760 108 G HN 0.691 nan 8.290 nan 0.000 0.557 109 K N 0.001 120.413 120.400 0.020 0.000 2.062 109 K HA 0.031 4.351 4.320 -0.000 0.000 0.205 109 K C 2.790 179.354 176.600 -0.060 0.000 1.051 109 K CA 0.772 57.042 56.287 -0.029 0.000 0.941 109 K CB -0.308 32.177 32.500 -0.026 0.000 0.719 109 K HN 0.245 nan 8.250 nan 0.000 0.440 110 G N 1.573 110.354 108.800 -0.033 0.000 2.418 110 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 110 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 110 G C 1.522 176.385 174.900 -0.060 0.000 1.158 110 G CA 0.681 45.765 45.100 -0.026 0.000 0.771 110 G HN 0.109 nan 8.290 nan 0.000 0.545 111 I N 1.367 121.887 120.570 -0.083 0.000 2.179 111 I HA -0.079 4.091 4.170 -0.000 0.000 0.242 111 I C 3.098 179.027 176.117 -0.313 0.000 1.088 111 I CA 1.068 62.260 61.300 -0.180 0.000 1.357 111 I CB -0.515 37.385 38.000 -0.168 0.000 1.051 111 I HN 0.224 nan 8.210 nan 0.000 0.409 112 G N 1.299 109.945 108.800 -0.258 0.000 2.491 112 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 112 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 112 G C 1.700 176.475 174.900 -0.208 0.000 1.180 112 G CA 0.955 45.890 45.100 -0.276 0.000 0.774 112 G HN 0.335 nan 8.290 nan 0.000 0.562 113 I N 1.448 121.920 120.570 -0.163 0.000 2.151 113 I HA -0.243 3.927 4.170 -0.000 0.000 0.243 113 I C 3.251 179.308 176.117 -0.099 0.000 1.080 113 I CA 1.252 62.444 61.300 -0.180 0.000 1.339 113 I CB -0.235 37.626 38.000 -0.232 0.000 1.039 113 I HN 0.258 nan 8.210 nan 0.000 0.409 114 A N 0.337 123.091 122.820 -0.111 0.000 2.066 114 A HA 0.085 4.405 4.320 -0.000 0.000 0.218 114 A C 2.225 179.747 177.584 -0.103 0.000 1.157 114 A CA 1.358 53.352 52.037 -0.073 0.000 0.670 114 A CB -0.515 18.460 19.000 -0.042 0.000 0.804 114 A HN 0.433 nan 8.150 nan 0.000 0.453 115 A N -1.198 121.491 122.820 -0.217 0.000 2.337 115 A HA 0.353 4.672 4.320 -0.000 0.000 0.227 115 A C 1.362 178.856 177.584 -0.151 0.000 1.259 115 A CA 1.248 53.121 52.037 -0.272 0.000 0.870 115 A CB -0.274 18.278 19.000 -0.747 0.000 0.927 115 A HN 0.366 nan 8.150 nan 0.000 0.497 116 T N -2.247 112.247 114.554 -0.100 0.000 3.074 116 T HA 0.191 4.541 4.350 -0.000 0.000 0.258 116 T C -0.103 174.398 174.700 -0.331 0.000 0.891 116 T CA -0.001 61.993 62.100 -0.176 0.000 0.867 116 T CB -0.028 68.721 68.868 -0.199 0.000 1.261 116 T HN 0.483 nan 8.240 nan 0.000 0.537 117 H N 1.887 120.837 119.070 -0.200 0.000 2.469 117 H HA 0.594 5.150 4.556 -0.000 0.000 0.342 117 H C -0.201 174.997 175.328 -0.216 0.000 1.115 117 H CA -1.073 54.813 56.048 -0.269 0.000 1.204 117 H CB 0.932 30.412 29.762 -0.469 0.000 1.492 117 H HN 0.022 nan 8.280 nan 0.000 0.499 118 E N 2.042 122.212 120.200 -0.050 0.000 3.556 118 E HA -0.147 4.203 4.350 -0.000 0.000 0.291 118 E C 0.473 177.146 176.600 0.121 0.000 0.761 118 E CA 0.571 57.002 56.400 0.053 0.000 1.045 118 E CB -0.221 29.562 29.700 0.139 0.000 0.825 118 E HN 0.880 nan 8.360 nan 0.000 0.541 119 G N 4.904 113.753 108.800 0.081 0.000 2.332 119 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.292 119 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.292 119 G C -0.172 174.806 174.900 0.130 0.000 0.586 119 G CA 0.873 46.024 45.100 0.084 0.000 2.045 119 G HN 0.657 nan 8.290 nan 0.000 0.505 120 D N -0.184 120.339 120.400 0.206 0.000 2.865 120 D HA 0.356 4.996 4.640 -0.000 0.000 0.343 120 D C 0.881 177.390 176.300 0.349 0.000 1.372 120 D CA -0.133 54.016 54.000 0.249 0.000 0.862 120 D CB 0.583 41.522 40.800 0.231 0.000 1.425 120 D HN 0.197 nan 8.370 nan 0.000 0.501 121 L N -1.209 120.181 121.223 0.279 0.000 2.511 121 L HA 0.429 4.769 4.340 -0.000 0.000 0.173 121 L C 2.083 179.087 176.870 0.224 0.000 1.160 121 L CA -0.495 54.514 54.840 0.282 0.000 0.964 121 L CB -0.463 41.707 42.059 0.185 0.000 1.892 121 L HN 0.443 nan 8.230 nan 0.000 0.497 122 Y N 1.187 121.351 120.300 -0.226 0.000 2.352 122 Y HA -0.028 4.522 4.550 -0.000 0.000 0.292 122 Y C 2.527 178.226 175.900 -0.335 0.000 1.136 122 Y CA 1.613 59.381 58.100 -0.554 0.000 1.227 122 Y CB 0.028 38.077 38.460 -0.685 0.000 0.991 122 Y HN 0.324 nan 8.280 nan 0.000 0.545 123 Q N -0.461 118.952 119.800 -0.644 0.000 2.508 123 Q HA -0.153 4.186 4.340 -0.000 0.000 0.214 123 Q C -0.197 175.263 176.000 -0.900 0.000 0.979 123 Q CA 0.926 56.197 55.803 -0.886 0.000 0.911 123 Q CB -0.066 28.127 28.738 -0.909 0.000 0.969 123 Q HN 0.740 nan 8.270 nan 0.000 0.504 124 Y N -1.663 118.547 120.300 -0.151 0.000 2.720 124 Y HA 0.445 4.995 4.550 -0.000 0.000 0.268 124 Y C 0.307 176.183 175.900 -0.039 0.000 1.142 124 Y CA -0.565 57.486 58.100 -0.080 0.000 1.193 124 Y CB 0.017 38.437 38.460 -0.066 0.000 1.176 124 Y HN -0.021 nan 8.280 nan 0.000 0.542 125 A N 0.476 123.301 122.820 0.009 0.000 2.366 125 A HA 0.726 5.046 4.320 -0.000 0.000 0.249 125 A C 1.130 178.737 177.584 0.038 0.000 1.084 125 A CA 0.833 52.929 52.037 0.099 0.000 0.794 125 A CB -0.279 18.814 19.000 0.153 0.000 1.034 125 A HN 0.762 nan 8.150 nan 0.000 0.491 126 G N -0.319 108.519 108.800 0.062 0.000 2.456 126 G HA2 0.148 4.108 3.960 -0.000 0.000 0.204 126 G HA3 0.148 4.108 3.960 -0.000 0.000 0.204 126 G C -0.021 174.905 174.900 0.043 0.000 1.193 126 G CA 0.279 45.410 45.100 0.051 0.000 1.220 126 G HN 1.665 nan 8.290 nan 0.000 0.565 127 I N -0.814 119.775 120.570 0.031 0.000 4.575 127 I HA 0.785 4.955 4.170 -0.000 0.000 0.212 127 I C 0.886 177.014 176.117 0.018 0.000 1.552 127 I CA -0.602 60.710 61.300 0.019 0.000 1.147 127 I CB -0.172 37.836 38.000 0.013 0.000 1.680 127 I HN 0.482 nan 8.210 nan 0.000 0.682 128 E N 0.555 120.772 120.200 0.027 0.000 1.909 128 E HA 0.069 4.419 4.350 -0.000 0.000 0.253 128 E C 0.151 176.782 176.600 0.052 0.000 1.268 128 E CA 0.640 57.072 56.400 0.054 0.000 0.999 128 E CB -0.403 29.350 29.700 0.088 0.000 1.072 128 E HN 0.719 nan 8.360 nan 0.000 0.428 129 T N 0.803 115.376 114.554 0.031 0.000 3.003 129 T HA 0.199 4.549 4.350 -0.000 0.000 0.261 129 T C 0.330 175.043 174.700 0.023 0.000 1.003 129 T CA -0.526 61.602 62.100 0.046 0.000 0.917 129 T CB 0.252 69.163 68.868 0.071 0.000 1.084 129 T HN 0.097 nan 8.240 nan 0.000 0.522 130 L N 2.713 123.911 121.223 -0.041 0.000 2.371 130 L HA 0.494 4.834 4.340 -0.000 0.000 0.272 130 L C 1.348 178.268 176.870 0.084 0.000 1.124 130 L CA 0.428 55.220 54.840 -0.080 0.000 0.816 130 L CB 1.206 43.106 42.059 -0.264 0.000 1.129 130 L HN 0.205 nan 8.230 nan 0.000 0.448 131 T N 0.171 114.852 114.554 0.213 0.000 3.056 131 T HA 0.221 4.571 4.350 -0.000 0.000 0.243 131 T C 0.516 175.232 174.700 0.026 0.000 0.995 131 T CA -0.044 62.115 62.100 0.099 0.000 1.091 131 T CB 0.153 69.049 68.868 0.046 0.000 0.990 131 T HN 0.415 nan 8.240 nan 0.000 0.464 132 N N 2.280 120.931 118.700 -0.082 0.000 2.466 132 N HA 0.413 5.153 4.740 -0.000 0.000 0.294 132 N C -2.864 172.566 175.510 -0.133 0.000 1.129 132 N CA -2.117 50.806 53.050 -0.212 0.000 0.931 132 N CB 0.596 38.811 38.487 -0.453 0.000 1.193 132 N HN 0.115 nan 8.380 nan 0.000 0.500 133 P HA 0.123 nan 4.420 nan 0.000 0.271 133 P C -0.062 177.178 177.300 -0.099 0.000 1.216 133 P CA -0.080 62.936 63.100 -0.140 0.000 0.776 133 P CB 0.814 32.458 31.700 -0.093 0.000 0.881 134 L N 4.163 125.324 121.223 -0.103 0.000 2.472 134 L HA 0.257 4.597 4.340 -0.000 0.000 0.260 134 L C -1.468 175.376 176.870 -0.043 0.000 1.209 134 L CA -1.899 52.899 54.840 -0.070 0.000 0.817 134 L CB -0.525 41.475 42.059 -0.098 0.000 1.106 134 L HN 0.275 nan 8.230 nan 0.000 0.479 135 P HA 0.073 nan 4.420 nan 0.000 0.267 135 P C -2.516 174.808 177.300 0.039 0.000 1.200 135 P CA -0.993 62.142 63.100 0.059 0.000 0.772 135 P CB -0.554 31.244 31.700 0.163 0.000 0.855 136 P HA 0.126 nan 4.420 nan 0.000 0.265 136 P C -0.279 177.052 177.300 0.051 0.000 1.193 136 P CA 0.738 63.861 63.100 0.039 0.000 0.765 136 P CB 0.413 32.139 31.700 0.043 0.000 0.823 137 I N 3.056 123.647 120.570 0.035 0.000 2.418 137 I HA 0.218 4.388 4.170 -0.000 0.000 0.287 137 I C -0.205 175.939 176.117 0.044 0.000 1.008 137 I CA -1.058 60.268 61.300 0.043 0.000 1.104 137 I CB 2.158 40.171 38.000 0.022 0.000 1.264 137 I HN -0.018 nan 8.210 nan 0.000 0.438 138 V N 6.018 125.968 119.914 0.060 0.000 2.311 138 V HA 0.513 4.633 4.120 -0.000 0.000 0.275 138 V C 0.382 176.518 176.094 0.069 0.000 1.022 138 V CA -0.514 61.822 62.300 0.060 0.000 0.830 138 V CB 1.275 33.134 31.823 0.060 0.000 1.012 138 V HN 0.800 nan 8.190 nan 0.000 0.452 139 A N 5.019 127.863 122.820 0.039 0.000 2.280 139 A HA 0.657 4.977 4.320 -0.000 0.000 0.320 139 A C -0.308 177.305 177.584 0.047 0.000 1.366 139 A CA -0.438 51.607 52.037 0.013 0.000 0.938 139 A CB 1.117 19.999 19.000 -0.197 0.000 1.157 139 A HN 0.990 nan 8.150 nan 0.000 0.536 140 V N 4.216 124.231 119.914 0.168 0.000 2.406 140 V HA 0.291 4.411 4.120 -0.000 0.000 0.272 140 V C 0.101 176.382 176.094 0.311 0.000 1.043 140 V CA -0.593 61.816 62.300 0.183 0.000 0.915 140 V CB 0.772 32.678 31.823 0.138 0.000 0.988 140 V HN 0.889 nan 8.190 nan 0.000 0.466 141 N N 3.998 122.846 118.700 0.247 0.000 2.479 141 N HA 0.349 5.089 4.740 -0.000 0.000 0.285 141 N C 0.311 175.931 175.510 0.182 0.000 1.075 141 N CA -0.193 53.043 53.050 0.310 0.000 0.967 141 N CB 1.603 40.234 38.487 0.241 0.000 1.137 141 N HN 0.779 nan 8.380 nan 0.000 0.472 142 T N 0.518 115.157 114.554 0.141 0.000 3.040 142 T HA 0.116 4.466 4.350 -0.000 0.000 0.266 142 T C -0.045 174.693 174.700 0.063 0.000 1.005 142 T CA 0.214 62.361 62.100 0.078 0.000 0.906 142 T CB 0.507 69.402 68.868 0.045 0.000 1.082 142 T HN 0.380 nan 8.240 nan 0.000 0.531 143 T N 1.800 116.405 114.554 0.084 0.000 2.893 143 T HA 0.618 4.968 4.350 -0.000 0.000 0.293 143 T C -0.709 174.042 174.700 0.085 0.000 1.027 143 T CA -0.531 61.611 62.100 0.070 0.000 0.988 143 T CB 1.514 70.418 68.868 0.059 0.000 1.043 143 T HN 0.044 nan 8.240 nan 0.000 0.461 144 A N 2.417 125.275 122.820 0.064 0.000 3.215 144 A HA 0.647 4.967 4.320 -0.000 0.000 0.269 144 A C 1.088 178.723 177.584 0.085 0.000 1.517 144 A CA 0.152 52.229 52.037 0.066 0.000 1.221 144 A CB -0.706 18.314 19.000 0.033 0.000 1.160 144 A HN 0.955 nan 8.150 nan 0.000 0.620 145 G N -0.437 108.436 108.800 0.120 0.000 2.579 145 G HA2 0.123 4.083 3.960 -0.000 0.000 0.160 145 G HA3 0.123 4.083 3.960 -0.000 0.000 0.160 145 G C 1.386 176.441 174.900 0.257 0.000 1.386 145 G CA 0.916 46.104 45.100 0.147 0.000 0.713 145 G HN 0.602 nan 8.290 nan 0.000 0.688 146 T N -0.751 113.946 114.554 0.238 0.000 2.857 146 T HA 0.310 4.660 4.350 -0.000 0.000 0.266 146 T C 1.814 176.650 174.700 0.226 0.000 1.048 146 T CA 1.626 63.893 62.100 0.278 0.000 1.139 146 T CB -0.379 68.583 68.868 0.157 0.000 0.874 146 T HN 1.806 nan 8.240 nan 0.000 0.455 147 A N 0.719 123.661 122.820 0.205 0.000 2.745 147 A HA -0.195 4.125 4.320 -0.000 0.000 0.296 147 A C 1.648 179.305 177.584 0.122 0.000 1.500 147 A CA 0.943 53.074 52.037 0.156 0.000 0.766 147 A CB -2.486 16.609 19.000 0.158 0.000 1.030 147 A HN 0.577 nan 8.150 nan 0.000 0.489 148 S N 0.230 116.021 115.700 0.152 0.000 2.447 148 S HA -0.113 4.357 4.470 -0.000 0.000 0.233 148 S C 1.829 176.399 174.600 -0.050 0.000 1.006 148 S CA 1.017 59.285 58.200 0.113 0.000 0.957 148 S CB -0.174 63.154 63.200 0.213 0.000 0.773 148 S HN 0.994 nan 8.310 nan 0.000 0.507 149 E N 0.986 121.063 120.200 -0.205 0.000 2.515 149 E HA -0.010 4.340 4.350 -0.000 0.000 0.201 149 E C 1.166 177.680 176.600 -0.144 0.000 1.071 149 E CA 0.463 56.660 56.400 -0.339 0.000 0.880 149 E CB -0.123 29.321 29.700 -0.426 0.000 0.828 149 E HN 0.398 nan 8.360 nan 0.000 0.540 150 V N 0.806 120.661 119.914 -0.099 0.000 3.337 150 V HA 0.102 4.222 4.120 -0.000 0.000 0.307 150 V C -0.078 175.930 176.094 -0.144 0.000 1.505 150 V CA 0.345 62.588 62.300 -0.096 0.000 1.072 150 V CB 0.696 32.473 31.823 -0.076 0.000 0.929 150 V HN 0.189 nan 8.190 nan 0.000 0.455 151 T N 0.950 115.427 114.554 -0.129 0.000 2.943 151 T HA 0.303 4.653 4.350 -0.000 0.000 0.284 151 T C 1.120 175.740 174.700 -0.132 0.000 1.015 151 T CA -0.549 61.456 62.100 -0.159 0.000 1.042 151 T CB 1.480 70.308 68.868 -0.066 0.000 1.055 151 T HN 0.418 nan 8.240 nan 0.000 0.500 152 R N 0.473 120.854 120.500 -0.199 0.000 2.276 152 R HA 0.074 4.414 4.340 -0.000 0.000 0.196 152 R C -0.246 175.919 176.300 -0.226 0.000 0.961 152 R CA 0.240 56.213 56.100 -0.212 0.000 1.024 152 R CB -0.372 29.777 30.300 -0.251 0.000 0.940 152 R HN 0.651 nan 8.270 nan 0.000 0.480 153 H N -0.147 118.877 119.070 -0.077 0.000 2.607 153 H HA 0.235 4.791 4.556 -0.000 0.000 0.367 153 H C -0.637 174.669 175.328 -0.037 0.000 1.181 153 H CA 0.282 56.310 56.048 -0.033 0.000 1.402 153 H CB 1.423 31.203 29.762 0.030 0.000 1.474 153 H HN 0.142 nan 8.280 nan 0.000 0.596 154 C N 3.772 123.131 119.300 0.098 0.000 3.354 154 C HA 0.244 4.703 4.460 -0.000 0.000 0.314 154 C C -0.853 174.079 174.990 -0.097 0.000 1.019 154 C CA -0.644 58.367 59.018 -0.012 0.000 1.293 154 C CB -0.909 26.790 27.740 -0.068 0.000 1.747 154 C HN 0.667 nan 8.230 nan 0.000 0.580 155 V N 7.173 127.048 119.914 -0.065 0.000 2.353 155 V HA 0.669 4.789 4.120 -0.000 0.000 0.264 155 V C -0.758 175.230 176.094 -0.177 0.000 1.049 155 V CA 0.367 62.584 62.300 -0.138 0.000 0.896 155 V CB 0.714 32.492 31.823 -0.075 0.000 1.025 155 V HN 0.708 nan 8.190 nan 0.000 0.475 156 L N 5.311 126.332 121.223 -0.338 0.000 2.279 156 L HA 0.772 5.112 4.340 -0.000 0.000 0.262 156 L C 0.305 177.139 176.870 -0.059 0.000 1.019 156 L CA -0.106 54.597 54.840 -0.229 0.000 0.823 156 L CB 2.654 44.530 42.059 -0.304 0.000 1.358 156 L HN 0.635 nan 8.230 nan 0.000 0.432 157 T N 0.378 115.020 114.554 0.146 0.000 2.887 157 T HA 0.419 4.769 4.350 -0.000 0.000 0.288 157 T C -0.373 174.497 174.700 0.282 0.000 1.021 157 T CA -0.656 61.575 62.100 0.218 0.000 1.000 157 T CB 1.625 70.559 68.868 0.110 0.000 1.034 157 T HN 0.461 nan 8.240 nan 0.000 0.467 158 N N 0.249 119.074 118.700 0.208 0.000 2.476 158 N HA 0.281 5.021 4.740 -0.000 0.000 0.275 158 N C 0.281 175.794 175.510 0.004 0.000 1.190 158 N CA -0.293 52.782 53.050 0.041 0.000 0.977 158 N CB 1.594 39.994 38.487 -0.145 0.000 1.200 158 N HN 0.514 nan 8.380 nan 0.000 0.515 159 T N 0.596 115.128 114.554 -0.036 0.000 3.056 159 T HA -0.029 4.321 4.350 -0.000 0.000 0.241 159 T C 1.413 176.078 174.700 -0.060 0.000 1.006 159 T CA 0.263 62.346 62.100 -0.028 0.000 1.115 159 T CB -0.047 68.816 68.868 -0.009 0.000 0.939 159 T HN 0.560 nan 8.240 nan 0.000 0.462 160 E N 1.981 122.121 120.200 -0.100 0.000 2.077 160 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 160 E C 2.138 178.663 176.600 -0.124 0.000 0.989 160 E CA 1.996 58.328 56.400 -0.114 0.000 0.800 160 E CB -0.217 29.393 29.700 -0.150 0.000 0.746 160 E HN 0.605 nan 8.360 nan 0.000 0.452 161 T N -3.955 110.500 114.554 -0.164 0.000 3.014 161 T HA 0.236 4.586 4.350 -0.000 0.000 0.250 161 T C 1.085 175.741 174.700 -0.073 0.000 1.060 161 T CA 0.730 62.748 62.100 -0.137 0.000 1.040 161 T CB -0.178 68.564 68.868 -0.210 0.000 0.971 161 T HN 0.284 nan 8.240 nan 0.000 0.497 162 K N -0.588 119.777 120.400 -0.058 0.000 3.096 162 K HA 0.202 4.522 4.320 -0.000 0.000 0.266 162 K C 0.198 176.805 176.600 0.013 0.000 1.043 162 K CA 1.291 57.568 56.287 -0.016 0.000 0.758 162 K CB -2.950 29.539 32.500 -0.018 0.000 1.260 162 K HN 1.890 nan 8.250 nan 0.000 0.481 163 V N -0.720 119.209 119.914 0.024 0.000 3.114 163 V HA 0.781 4.901 4.120 -0.000 0.000 0.308 163 V C 0.299 176.470 176.094 0.128 0.000 1.168 163 V CA -1.069 61.272 62.300 0.067 0.000 1.015 163 V CB 1.719 33.580 31.823 0.062 0.000 1.050 163 V HN 0.336 nan 8.190 nan 0.000 0.433 164 K N 2.307 122.782 120.400 0.125 0.000 2.326 164 K HA 0.642 4.962 4.320 -0.000 0.000 0.275 164 K C -1.160 175.599 176.600 0.264 0.000 1.018 164 K CA 0.143 56.515 56.287 0.141 0.000 0.962 164 K CB 0.900 33.395 32.500 -0.009 0.000 0.953 164 K HN 0.844 nan 8.250 nan 0.000 0.475 165 F N -0.623 119.367 119.950 0.067 0.000 2.581 165 F HA 0.491 5.018 4.527 -0.000 0.000 0.311 165 F C -1.256 174.589 175.800 0.074 0.000 1.113 165 F CA -1.191 56.876 58.000 0.111 0.000 0.935 165 F CB 0.730 39.877 39.000 0.244 0.000 1.232 165 F HN 0.069 nan 8.300 nan 0.000 0.445 166 V N 4.854 124.735 119.914 -0.055 0.000 2.581 166 V HA 0.557 4.677 4.120 -0.000 0.000 0.303 166 V C -0.183 175.884 176.094 -0.045 0.000 1.041 166 V CA -0.831 61.400 62.300 -0.115 0.000 0.907 166 V CB 1.936 33.774 31.823 0.025 0.000 0.994 166 V HN 0.803 nan 8.190 nan 0.000 0.442 167 I N 3.612 124.139 120.570 -0.072 0.000 2.410 167 I HA 0.433 4.602 4.170 -0.000 0.000 0.286 167 I C -0.883 175.214 176.117 -0.033 0.000 1.009 167 I CA -0.664 60.618 61.300 -0.030 0.000 1.111 167 I CB 2.049 40.020 38.000 -0.049 0.000 1.262 167 I HN 0.281 nan 8.210 nan 0.000 0.443 168 V N 5.118 125.011 119.914 -0.035 0.000 2.313 168 V HA 0.510 4.630 4.120 -0.000 0.000 0.278 168 V C -0.125 175.913 176.094 -0.094 0.000 1.017 168 V CA -0.191 62.044 62.300 -0.108 0.000 0.823 168 V CB 1.174 32.943 31.823 -0.091 0.000 1.010 168 V HN 0.764 nan 8.190 nan 0.000 0.443 169 S N 4.426 120.054 115.700 -0.120 0.000 2.537 169 S HA 0.377 4.847 4.470 -0.000 0.000 0.270 169 S C 0.272 174.831 174.600 -0.069 0.000 1.142 169 S CA -0.705 57.449 58.200 -0.077 0.000 0.870 169 S CB 1.361 64.472 63.200 -0.148 0.000 1.112 169 S HN 0.825 nan 8.310 nan 0.000 0.466 170 W N 4.863 126.104 121.300 -0.097 0.000 2.611 170 W HA 0.028 4.688 4.660 -0.000 0.000 0.251 170 W C 0.654 177.134 176.519 -0.065 0.000 1.265 170 W CA 0.352 57.646 57.345 -0.085 0.000 1.295 170 W CB -0.534 28.887 29.460 -0.064 0.000 1.129 170 W HN 0.652 nan 8.180 nan 0.000 0.630 171 R N 0.747 120.806 120.500 -0.734 0.000 2.223 171 R HA 0.048 4.388 4.340 -0.000 0.000 0.198 171 R C 1.559 177.653 176.300 -0.343 0.000 0.984 171 R CA 0.886 56.553 56.100 -0.723 0.000 1.018 171 R CB -0.455 29.369 30.300 -0.794 0.000 0.945 171 R HN 0.292 nan 8.270 nan 0.000 0.479 172 N N 0.704 119.251 118.700 -0.254 0.000 2.573 172 N HA -0.079 4.661 4.740 -0.000 0.000 0.187 172 N C -0.193 175.246 175.510 -0.119 0.000 1.107 172 N CA -0.083 52.869 53.050 -0.164 0.000 0.918 172 N CB 0.125 38.528 38.487 -0.140 0.000 0.966 172 N HN -0.025 nan 8.380 nan 0.000 0.448 173 L N 2.331 123.486 121.223 -0.114 0.000 2.433 173 L HA 0.193 4.533 4.340 -0.000 0.000 0.275 173 L C -2.150 174.686 176.870 -0.057 0.000 1.128 173 L CA -1.839 52.959 54.840 -0.069 0.000 0.875 173 L CB 0.194 42.242 42.059 -0.017 0.000 1.171 173 L HN -0.125 nan 8.230 nan 0.000 0.463 174 P HA 0.094 nan 4.420 nan 0.000 0.268 174 P C 0.290 177.588 177.300 -0.003 0.000 1.208 174 P CA 0.082 63.165 63.100 -0.028 0.000 0.777 174 P CB 0.622 32.299 31.700 -0.038 0.000 0.875 175 S N -0.296 115.411 115.700 0.012 0.000 2.406 175 S HA 0.043 4.513 4.470 -0.000 0.000 0.228 175 S C 0.709 175.339 174.600 0.051 0.000 1.020 175 S CA 0.671 58.891 58.200 0.033 0.000 0.965 175 S CB 0.027 63.249 63.200 0.036 0.000 0.798 175 S HN 0.289 nan 8.310 nan 0.000 0.488 176 V N 1.334 121.282 119.914 0.057 0.000 2.808 176 V HA 0.556 4.676 4.120 -0.000 0.000 0.308 176 V C -0.638 175.505 176.094 0.082 0.000 1.099 176 V CA -0.887 61.469 62.300 0.095 0.000 0.920 176 V CB 2.183 34.083 31.823 0.128 0.000 1.014 176 V HN 0.296 nan 8.190 nan 0.000 0.425 177 S N 4.908 120.673 115.700 0.108 0.000 2.532 177 S HA 0.871 5.340 4.470 -0.000 0.000 0.301 177 S C -1.011 173.695 174.600 0.178 0.000 1.083 177 S CA -0.648 57.608 58.200 0.093 0.000 1.025 177 S CB 1.710 64.944 63.200 0.056 0.000 1.056 177 S HN 0.565 nan 8.310 nan 0.000 0.494 178 I N 2.688 123.350 120.570 0.153 0.000 2.478 178 I HA 0.373 4.543 4.170 -0.000 0.000 0.287 178 I C -0.772 175.456 176.117 0.186 0.000 1.042 178 I CA -0.631 60.784 61.300 0.192 0.000 1.067 178 I CB 1.941 40.017 38.000 0.126 0.000 1.233 178 I HN 0.675 nan 8.210 nan 0.000 0.431 179 N N 5.150 123.997 118.700 0.246 0.000 2.706 179 N HA 0.173 4.913 4.740 -0.000 0.000 0.240 179 N C -1.300 174.336 175.510 0.210 0.000 1.039 179 N CA -0.402 52.782 53.050 0.223 0.000 0.888 179 N CB 1.640 40.281 38.487 0.255 0.000 1.128 179 N HN 0.534 nan 8.380 nan 0.000 0.512 180 D N 2.576 123.058 120.400 0.138 0.000 2.454 180 D HA 0.230 4.870 4.640 -0.000 0.000 0.225 180 D C -1.446 174.888 176.300 0.057 0.000 1.081 180 D CA -2.191 51.869 54.000 0.101 0.000 0.864 180 D CB 1.702 42.548 40.800 0.077 0.000 1.040 180 D HN 0.199 nan 8.370 nan 0.000 0.517 181 P HA -0.120 nan 4.420 nan 0.000 0.225 181 P C 1.538 178.831 177.300 -0.012 0.000 1.148 181 P CA 0.201 63.286 63.100 -0.025 0.000 0.779 181 P CB 0.551 32.191 31.700 -0.099 0.000 0.780 182 L N -1.337 119.890 121.223 0.006 0.000 2.353 182 L HA -0.110 4.230 4.340 -0.000 0.000 0.220 182 L C 2.085 178.965 176.870 0.017 0.000 1.133 182 L CA 1.415 56.261 54.840 0.010 0.000 0.798 182 L CB -1.249 40.822 42.059 0.021 0.000 0.922 182 L HN -0.059 nan 8.230 nan 0.000 0.445 183 L N -1.779 119.461 121.223 0.027 0.000 2.592 183 L HA 0.101 4.441 4.340 -0.000 0.000 0.227 183 L C 1.750 178.635 176.870 0.025 0.000 1.127 183 L CA 0.966 55.826 54.840 0.033 0.000 0.884 183 L CB -0.402 41.687 42.059 0.050 0.000 1.065 183 L HN 0.266 nan 8.230 nan 0.000 0.457 184 M N -2.164 117.445 119.600 0.015 0.000 2.382 184 M HA 0.127 4.607 4.480 -0.000 0.000 0.247 184 M C 1.831 178.131 176.300 -0.001 0.000 1.104 184 M CA 0.398 55.704 55.300 0.009 0.000 1.030 184 M CB 0.298 32.901 32.600 0.005 0.000 1.424 184 M HN 0.064 nan 8.290 nan 0.000 0.486 185 I N 0.911 121.479 120.570 -0.005 0.000 2.315 185 I HA -0.216 3.954 4.170 -0.000 0.000 0.251 185 I C 2.408 178.522 176.117 -0.005 0.000 1.125 185 I CA 1.474 62.768 61.300 -0.009 0.000 1.392 185 I CB -0.580 37.414 38.000 -0.010 0.000 1.065 185 I HN 0.394 nan 8.210 nan 0.000 0.424 186 G N 0.845 109.645 108.800 -0.000 0.000 2.484 186 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.218 186 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.218 186 G C 0.702 175.602 174.900 0.001 0.000 1.130 186 G CA -0.155 44.945 45.100 0.001 0.000 0.784 186 G HN 0.315 nan 8.290 nan 0.000 0.543 187 K N 1.712 122.113 120.400 0.003 0.000 2.484 187 K HA 0.161 4.481 4.320 -0.000 0.000 0.280 187 K C -2.311 174.291 176.600 0.002 0.000 1.013 187 K CA -1.090 55.199 56.287 0.005 0.000 1.029 187 K CB 0.452 32.957 32.500 0.008 0.000 0.902 187 K HN 0.090 nan 8.250 nan 0.000 0.481 188 P HA -0.036 nan 4.420 nan 0.000 0.273 188 P C 0.257 177.558 177.300 0.002 0.000 1.250 188 P CA -0.138 62.963 63.100 0.002 0.000 0.793 188 P CB 0.611 32.313 31.700 0.003 0.000 1.011 189 A N 1.275 124.096 122.820 0.001 0.000 1.902 189 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 189 A C 2.126 179.711 177.584 0.002 0.000 1.181 189 A CA 2.187 54.224 52.037 0.000 0.000 0.623 189 A CB -1.736 17.263 19.000 -0.001 0.000 0.818 189 A HN 0.552 nan 8.150 nan 0.000 0.443 190 A N -0.542 122.280 122.820 0.003 0.000 1.902 190 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 190 A C 2.159 179.747 177.584 0.006 0.000 1.181 190 A CA 1.503 53.542 52.037 0.003 0.000 0.623 190 A CB -0.514 18.489 19.000 0.004 0.000 0.818 190 A HN 0.476 nan 8.150 nan 0.000 0.443 191 L N 0.638 121.866 121.223 0.009 0.000 2.056 191 L HA -0.133 4.206 4.340 -0.000 0.000 0.207 191 L C 2.759 179.638 176.870 0.014 0.000 1.078 191 L CA 2.720 57.568 54.840 0.014 0.000 0.749 191 L CB -1.268 40.799 42.059 0.015 0.000 0.901 191 L HN 0.654 nan 8.230 nan 0.000 0.433 192 T N -2.606 111.954 114.554 0.010 0.000 2.867 192 T HA -0.076 4.274 4.350 -0.000 0.000 0.268 192 T C 1.921 176.625 174.700 0.007 0.000 1.057 192 T CA 0.972 63.078 62.100 0.009 0.000 1.136 192 T CB -0.458 68.413 68.868 0.004 0.000 0.874 192 T HN 0.341 nan 8.240 nan 0.000 0.466 193 A N 1.628 124.450 122.820 0.003 0.000 1.929 193 A HA 0.477 4.797 4.320 -0.000 0.000 0.216 193 A C 2.760 180.342 177.584 -0.005 0.000 1.176 193 A CA 1.465 53.501 52.037 -0.002 0.000 0.628 193 A CB -1.216 17.782 19.000 -0.005 0.000 0.816 193 A HN 0.688 nan 8.150 nan 0.000 0.444 194 A N -0.092 122.729 122.820 0.001 0.000 1.872 194 A HA -0.066 4.254 4.320 -0.000 0.000 0.214 194 A C 2.447 180.037 177.584 0.009 0.000 1.187 194 A CA 2.405 54.444 52.037 0.002 0.000 0.614 194 A CB -1.341 17.667 19.000 0.014 0.000 0.826 194 A HN 0.691 nan 8.150 nan 0.000 0.442 195 T N -2.574 111.994 114.554 0.024 0.000 2.821 195 T HA 0.055 4.405 4.350 -0.000 0.000 0.267 195 T C 1.919 176.635 174.700 0.028 0.000 1.046 195 T CA 1.454 63.577 62.100 0.039 0.000 1.139 195 T CB -0.896 68.001 68.868 0.048 0.000 0.871 195 T HN 0.409 nan 8.240 nan 0.000 0.454 196 G N 1.889 110.697 108.800 0.015 0.000 2.459 196 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.217 196 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.217 196 G C 1.622 176.515 174.900 -0.012 0.000 1.183 196 G CA 1.103 46.208 45.100 0.009 0.000 0.776 196 G HN 0.332 nan 8.290 nan 0.000 0.552 197 M N 0.722 120.305 119.600 -0.029 0.000 2.213 197 M HA -0.014 4.466 4.480 -0.000 0.000 0.263 197 M C 2.012 178.248 176.300 -0.106 0.000 1.062 197 M CA 1.067 56.331 55.300 -0.059 0.000 1.105 197 M CB -0.919 31.643 32.600 -0.063 0.000 1.385 197 M HN 0.209 nan 8.290 nan 0.000 0.417 198 D N 0.490 120.827 120.400 -0.106 0.000 2.097 198 D HA -0.090 4.550 4.640 -0.000 0.000 0.195 198 D C 1.910 177.989 176.300 -0.369 0.000 0.989 198 D CA 1.852 55.726 54.000 -0.210 0.000 0.827 198 D CB 0.090 40.869 40.800 -0.036 0.000 0.966 198 D HN 0.261 nan 8.370 nan 0.000 0.456 199 A N 0.656 123.421 122.820 -0.091 0.000 1.902 199 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 199 A C 2.465 180.055 177.584 0.009 0.000 1.181 199 A CA 1.130 53.204 52.037 0.062 0.000 0.623 199 A CB -0.937 18.128 19.000 0.107 0.000 0.818 199 A HN 0.421 nan 8.150 nan 0.000 0.443 200 L N -0.478 120.724 121.223 -0.035 0.000 2.046 200 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 200 L C 2.542 179.386 176.870 -0.044 0.000 1.077 200 L CA 2.265 57.086 54.840 -0.032 0.000 0.747 200 L CB -0.678 41.356 42.059 -0.041 0.000 0.896 200 L HN 0.412 nan 8.230 nan 0.000 0.432 201 T N -1.795 112.697 114.554 -0.103 0.000 2.821 201 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 201 T C 1.534 176.223 174.700 -0.018 0.000 1.046 201 T CA 1.348 63.399 62.100 -0.083 0.000 1.139 201 T CB -0.377 68.401 68.868 -0.151 0.000 0.871 201 T HN 0.546 nan 8.240 nan 0.000 0.454 202 H N 0.883 119.954 119.070 0.002 0.000 2.352 202 H HA 0.047 4.603 4.556 -0.000 0.000 0.299 202 H C 2.576 177.929 175.328 0.042 0.000 1.097 202 H CA 1.021 57.014 56.048 -0.093 0.000 1.311 202 H CB -0.118 29.546 29.762 -0.164 0.000 1.377 202 H HN 0.371 nan 8.280 nan 0.000 0.504 203 A N 0.786 123.700 122.820 0.157 0.000 1.858 203 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 203 A C 2.617 180.243 177.584 0.070 0.000 1.190 203 A CA 1.977 54.074 52.037 0.099 0.000 0.617 203 A CB -1.046 17.975 19.000 0.036 0.000 0.827 203 A HN 0.351 nan 8.150 nan 0.000 0.443 204 V N -2.209 117.723 119.914 0.030 0.000 2.515 204 V HA -0.165 3.954 4.120 -0.000 0.000 0.250 204 V C 1.862 177.990 176.094 0.056 0.000 1.058 204 V CA 2.324 64.629 62.300 0.008 0.000 1.064 204 V CB -0.863 30.932 31.823 -0.047 0.000 0.675 204 V HN 0.570 nan 8.190 nan 0.000 0.461 205 E N 1.120 121.369 120.200 0.081 0.000 2.107 205 E HA 0.014 4.364 4.350 -0.000 0.000 0.191 205 E C 2.325 178.997 176.600 0.120 0.000 0.982 205 E CA 1.201 57.660 56.400 0.099 0.000 0.809 205 E CB -0.246 29.522 29.700 0.113 0.000 0.756 205 E HN 0.720 nan 8.360 nan 0.000 0.459 206 A N 0.318 123.232 122.820 0.157 0.000 2.119 206 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 206 A C 1.792 179.471 177.584 0.159 0.000 1.153 206 A CA 0.680 52.819 52.037 0.169 0.000 0.692 206 A CB -0.356 18.771 19.000 0.213 0.000 0.799 206 A HN 0.289 nan 8.150 nan 0.000 0.458 207 Y N 0.829 121.126 120.300 -0.006 0.000 2.269 207 Y HA 0.026 4.576 4.550 -0.000 0.000 0.294 207 Y C 1.796 177.658 175.900 -0.062 0.000 1.120 207 Y CA 1.333 59.403 58.100 -0.051 0.000 1.159 207 Y CB -0.025 38.377 38.460 -0.098 0.000 1.024 207 Y HN 0.393 nan 8.280 nan 0.000 0.532 208 I N -2.147 118.382 120.570 -0.069 0.000 3.883 208 I HA 0.220 4.389 4.170 -0.000 0.000 0.326 208 I C 1.063 177.157 176.117 -0.038 0.000 1.283 208 I CA -0.001 61.224 61.300 -0.125 0.000 1.161 208 I CB -0.312 37.640 38.000 -0.080 0.000 1.012 208 I HN 0.019 nan 8.210 nan 0.000 0.421 209 S N 1.723 117.427 115.700 0.006 0.000 2.566 209 S HA 0.056 4.526 4.470 -0.000 0.000 0.280 209 S C 1.248 175.870 174.600 0.038 0.000 1.343 209 S CA -0.088 58.140 58.200 0.047 0.000 1.036 209 S CB 0.744 63.996 63.200 0.087 0.000 0.866 209 S HN 0.414 nan 8.310 nan 0.000 0.526 210 K N 1.515 121.957 120.400 0.070 0.000 2.209 210 K HA -0.075 4.245 4.320 -0.000 0.000 0.204 210 K C 0.600 177.277 176.600 0.127 0.000 1.048 210 K CA 1.356 57.694 56.287 0.085 0.000 0.940 210 K CB -0.124 32.441 32.500 0.108 0.000 0.729 210 K HN 0.595 nan 8.250 nan 0.000 0.451 211 D N 0.520 121.008 120.400 0.146 0.000 2.339 211 D HA 0.065 4.705 4.640 -0.000 0.000 0.217 211 D C 0.230 176.616 176.300 0.143 0.000 1.050 211 D CA 0.112 54.250 54.000 0.231 0.000 0.856 211 D CB 0.093 41.018 40.800 0.209 0.000 0.922 211 D HN 0.114 nan 8.370 nan 0.000 0.518 212 A N 1.689 124.528 122.820 0.031 0.000 2.483 212 A HA 0.299 4.619 4.320 -0.000 0.000 0.238 212 A C 0.676 178.109 177.584 -0.251 0.000 1.070 212 A CA -0.037 51.952 52.037 -0.081 0.000 0.770 212 A CB 0.173 19.117 19.000 -0.094 0.000 1.008 212 A HN 0.354 nan 8.150 nan 0.000 0.497 213 N N 1.016 119.523 118.700 -0.321 0.000 2.591 213 N HA 0.330 5.070 4.740 -0.000 0.000 0.263 213 N C -2.928 172.440 175.510 -0.236 0.000 1.308 213 N CA -1.712 51.072 53.050 -0.443 0.000 0.837 213 N CB 1.359 39.265 38.487 -0.968 0.000 1.548 213 N HN 0.106 nan 8.380 nan 0.000 0.493 214 P HA -0.235 nan 4.420 nan 0.000 0.219 214 P C 1.680 178.918 177.300 -0.103 0.000 1.161 214 P CA 1.393 64.428 63.100 -0.109 0.000 0.909 214 P CB 0.178 31.817 31.700 -0.103 0.000 0.793 215 V N -1.025 118.794 119.914 -0.158 0.000 2.287 215 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 215 V C 2.444 178.477 176.094 -0.101 0.000 1.053 215 V CA 2.672 64.857 62.300 -0.192 0.000 1.027 215 V CB -1.851 29.783 31.823 -0.315 0.000 0.646 215 V HN 0.218 nan 8.190 nan 0.000 0.447 216 T N -0.357 114.181 114.554 -0.027 0.000 2.652 216 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 216 T C 1.698 176.452 174.700 0.091 0.000 1.039 216 T CA 1.827 63.987 62.100 0.099 0.000 1.153 216 T CB -0.427 68.469 68.868 0.046 0.000 0.863 216 T HN 0.518 nan 8.240 nan 0.000 0.428 217 D N 1.128 121.570 120.400 0.070 0.000 2.144 217 D HA -0.030 4.610 4.640 -0.000 0.000 0.199 217 D C 2.311 178.664 176.300 0.088 0.000 0.984 217 D CA 1.077 55.180 54.000 0.173 0.000 0.834 217 D CB -0.498 40.433 40.800 0.218 0.000 0.955 217 D HN 0.399 nan 8.370 nan 0.000 0.465 218 A N 1.460 124.298 122.820 0.030 0.000 1.869 218 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 218 A C 2.375 179.956 177.584 -0.005 0.000 1.203 218 A CA 2.963 54.996 52.037 -0.006 0.000 0.638 218 A CB -0.937 18.042 19.000 -0.035 0.000 0.831 218 A HN 0.282 nan 8.150 nan 0.000 0.450 219 A N -0.872 121.966 122.820 0.029 0.000 1.930 219 A HA 0.265 4.585 4.320 -0.000 0.000 0.217 219 A C 2.471 180.069 177.584 0.022 0.000 1.175 219 A CA 1.932 53.990 52.037 0.036 0.000 0.627 219 A CB -0.888 18.169 19.000 0.094 0.000 0.815 219 A HN 1.130 nan 8.150 nan 0.000 0.443 220 A N -0.576 122.266 122.820 0.038 0.000 1.930 220 A HA -0.033 4.287 4.320 -0.000 0.000 0.217 220 A C 2.221 179.737 177.584 -0.113 0.000 1.175 220 A CA 1.642 53.688 52.037 0.015 0.000 0.627 220 A CB -0.475 18.586 19.000 0.102 0.000 0.815 220 A HN 0.512 nan 8.150 nan 0.000 0.443 221 M N -1.463 118.038 119.600 -0.164 0.000 2.132 221 M HA -0.168 4.312 4.480 -0.000 0.000 0.263 221 M C 2.453 178.651 176.300 -0.170 0.000 1.065 221 M CA 1.923 57.062 55.300 -0.270 0.000 1.122 221 M CB -0.245 32.219 32.600 -0.227 0.000 1.365 221 M HN 0.530 nan 8.290 nan 0.000 0.411 222 Q N 0.623 120.359 119.800 -0.107 0.000 2.084 222 Q HA -0.123 4.217 4.340 -0.000 0.000 0.202 222 Q C 1.955 177.913 176.000 -0.071 0.000 0.978 222 Q CA 2.308 58.058 55.803 -0.088 0.000 0.844 222 Q CB -0.295 28.398 28.738 -0.075 0.000 0.898 222 Q HN 0.473 nan 8.270 nan 0.000 0.426 223 A N 0.379 123.170 122.820 -0.049 0.000 1.873 223 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 223 A C 2.110 179.673 177.584 -0.034 0.000 1.193 223 A CA 1.833 53.860 52.037 -0.017 0.000 0.629 223 A CB -0.945 18.066 19.000 0.018 0.000 0.826 223 A HN 0.506 nan 8.150 nan 0.000 0.447 224 I N -1.153 119.372 120.570 -0.076 0.000 2.163 224 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 224 I C 2.695 178.764 176.117 -0.079 0.000 1.085 224 I CA 1.916 63.161 61.300 -0.092 0.000 1.347 224 I CB -0.378 37.523 38.000 -0.165 0.000 1.044 224 I HN 0.368 nan 8.210 nan 0.000 0.408 225 R N 1.213 121.657 120.500 -0.094 0.000 2.096 225 R HA -0.189 4.151 4.340 -0.000 0.000 0.240 225 R C 2.317 178.582 176.300 -0.058 0.000 1.139 225 R CA 1.669 57.720 56.100 -0.081 0.000 0.952 225 R CB -0.275 29.969 30.300 -0.094 0.000 0.854 225 R HN 0.302 nan 8.270 nan 0.000 0.436 226 L N -0.007 121.185 121.223 -0.051 0.000 2.027 226 L HA -0.158 4.182 4.340 -0.000 0.000 0.206 226 L C 2.434 179.315 176.870 0.018 0.000 1.074 226 L CA 1.227 56.053 54.840 -0.023 0.000 0.745 226 L CB -0.343 41.715 42.059 -0.002 0.000 0.898 226 L HN 0.257 nan 8.230 nan 0.000 0.433 227 I N -0.022 120.553 120.570 0.009 0.000 2.163 227 I HA -0.306 3.864 4.170 -0.000 0.000 0.243 227 I C 2.771 178.892 176.117 0.007 0.000 1.085 227 I CA 1.312 62.620 61.300 0.014 0.000 1.347 227 I CB -0.462 37.540 38.000 0.003 0.000 1.044 227 I HN 0.201 nan 8.210 nan 0.000 0.408 228 A N 0.473 123.288 122.820 -0.009 0.000 1.972 228 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 228 A C 2.328 179.914 177.584 0.003 0.000 1.169 228 A CA 1.543 53.574 52.037 -0.009 0.000 0.635 228 A CB -0.507 18.479 19.000 -0.023 0.000 0.810 228 A HN 0.360 nan 8.150 nan 0.000 0.446 229 R N -1.158 119.349 120.500 0.011 0.000 2.280 229 R HA 0.147 4.487 4.340 -0.000 0.000 0.195 229 R C 0.967 177.306 176.300 0.066 0.000 0.935 229 R CA 0.759 56.876 56.100 0.030 0.000 1.033 229 R CB 0.106 30.416 30.300 0.018 0.000 0.964 229 R HN 0.550 nan 8.270 nan 0.000 0.489 230 N N -0.863 117.879 118.700 0.070 0.000 2.380 230 N HA -0.032 4.708 4.740 -0.000 0.000 0.227 230 N C 1.223 176.762 175.510 0.047 0.000 1.139 230 N CA 0.022 53.125 53.050 0.089 0.000 0.843 230 N CB 0.304 38.890 38.487 0.165 0.000 1.327 230 N HN -0.019 nan 8.380 nan 0.000 0.470 231 L N 2.888 124.131 121.223 0.033 0.000 1.990 231 L HA -0.078 4.262 4.340 -0.000 0.000 0.213 231 L C 2.309 179.185 176.870 0.010 0.000 1.072 231 L CA 1.800 56.651 54.840 0.017 0.000 0.755 231 L CB -0.625 41.440 42.059 0.009 0.000 0.889 231 L HN 0.004 nan 8.230 nan 0.000 0.432 232 R N -1.105 119.401 120.500 0.010 0.000 2.119 232 R HA -0.253 4.087 4.340 -0.000 0.000 0.246 232 R C 2.210 178.514 176.300 0.006 0.000 1.146 232 R CA 2.088 58.192 56.100 0.006 0.000 0.962 232 R CB -0.229 30.075 30.300 0.006 0.000 0.863 232 R HN 0.509 nan 8.270 nan 0.000 0.442 233 Q N -0.981 118.826 119.800 0.011 0.000 2.230 233 Q HA 0.011 4.351 4.340 -0.000 0.000 0.202 233 Q C 1.846 177.845 176.000 -0.001 0.000 0.963 233 Q CA 1.405 57.212 55.803 0.007 0.000 0.866 233 Q CB 0.123 28.870 28.738 0.015 0.000 0.931 233 Q HN 0.360 nan 8.270 nan 0.000 0.452 234 A N 0.158 122.977 122.820 -0.001 0.000 1.930 234 A HA -0.065 4.255 4.320 -0.000 0.000 0.215 234 A C 2.159 179.739 177.584 -0.006 0.000 1.176 234 A CA 1.232 53.264 52.037 -0.008 0.000 0.632 234 A CB -0.665 18.331 19.000 -0.007 0.000 0.819 234 A HN 0.318 nan 8.150 nan 0.000 0.445 235 V N -2.725 117.187 119.914 -0.002 0.000 2.719 235 V HA 0.114 4.234 4.120 -0.000 0.000 0.252 235 V C 2.288 178.380 176.094 -0.003 0.000 1.065 235 V CA 1.708 64.007 62.300 -0.002 0.000 1.086 235 V CB -0.833 30.989 31.823 -0.002 0.000 0.700 235 V HN 0.443 nan 8.190 nan 0.000 0.467 236 A N 0.187 123.005 122.820 -0.003 0.000 1.929 236 A HA 0.338 4.658 4.320 -0.000 0.000 0.216 236 A C 1.168 178.749 177.584 -0.004 0.000 1.176 236 A CA 1.590 53.625 52.037 -0.003 0.000 0.628 236 A CB -0.209 18.790 19.000 -0.001 0.000 0.816 236 A HN 0.708 nan 8.150 nan 0.000 0.444 237 L N -1.432 119.787 121.223 -0.007 0.000 2.568 237 L HA 0.574 4.914 4.340 -0.000 0.000 0.262 237 L C 0.946 177.808 176.870 -0.014 0.000 0.980 237 L CA 0.353 55.188 54.840 -0.010 0.000 0.882 237 L CB 0.976 43.028 42.059 -0.010 0.000 1.198 237 L HN 0.135 nan 8.230 nan 0.000 0.425 238 G N 1.217 110.010 108.800 -0.012 0.000 2.462 238 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.220 238 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.220 238 G C 1.152 176.041 174.900 -0.019 0.000 1.121 238 G CA 1.018 46.110 45.100 -0.014 0.000 0.758 238 G HN 0.730 nan 8.290 nan 0.000 0.559 239 S N 0.096 115.785 115.700 -0.018 0.000 2.562 239 S HA 0.044 4.514 4.470 -0.000 0.000 0.221 239 S C 1.087 175.670 174.600 -0.028 0.000 0.975 239 S CA -0.102 58.086 58.200 -0.020 0.000 0.918 239 S CB -0.181 63.010 63.200 -0.014 0.000 0.772 239 S HN 0.231 nan 8.310 nan 0.000 0.531 240 N N 2.230 120.911 118.700 -0.032 0.000 2.400 240 N HA 0.110 4.850 4.740 -0.000 0.000 0.278 240 N C 0.661 176.129 175.510 -0.070 0.000 1.247 240 N CA -0.095 52.928 53.050 -0.044 0.000 0.970 240 N CB -0.052 38.412 38.487 -0.038 0.000 1.312 240 N HN 0.432 nan 8.380 nan 0.000 0.488 241 L N 2.750 123.928 121.223 -0.074 0.000 2.046 241 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 241 L C 2.327 179.093 176.870 -0.173 0.000 1.077 241 L CA 1.357 56.139 54.840 -0.097 0.000 0.747 241 L CB -0.131 41.886 42.059 -0.070 0.000 0.896 241 L HN 0.673 nan 8.230 nan 0.000 0.432 242 Q N -0.545 119.135 119.800 -0.201 0.000 2.030 242 Q HA -0.280 4.060 4.340 -0.000 0.000 0.204 242 Q C 2.137 177.840 176.000 -0.495 0.000 0.986 242 Q CA 2.139 57.714 55.803 -0.380 0.000 0.843 242 Q CB -0.173 28.405 28.738 -0.267 0.000 0.904 242 Q HN 0.634 nan 8.270 nan 0.000 0.420 243 A N 0.338 123.013 122.820 -0.241 0.000 1.972 243 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 243 A C 2.021 179.531 177.584 -0.124 0.000 1.169 243 A CA 1.401 53.361 52.037 -0.128 0.000 0.635 243 A CB -0.387 18.585 19.000 -0.046 0.000 0.810 243 A HN 0.231 nan 8.150 nan 0.000 0.446 244 R N 0.092 120.504 120.500 -0.146 0.000 2.073 244 R HA -0.071 4.269 4.340 -0.000 0.000 0.234 244 R C 2.050 178.222 176.300 -0.214 0.000 1.134 244 R CA 1.831 57.851 56.100 -0.133 0.000 0.952 244 R CB -0.561 29.677 30.300 -0.104 0.000 0.850 244 R HN 0.735 nan 8.270 nan 0.000 0.433 245 E N -1.132 118.876 120.200 -0.319 0.000 2.049 245 E HA -0.232 4.118 4.350 -0.000 0.000 0.198 245 E C 1.750 177.971 176.600 -0.633 0.000 1.007 245 E CA 1.573 57.655 56.400 -0.530 0.000 0.809 245 E CB -0.236 29.208 29.700 -0.428 0.000 0.749 245 E HN 0.338 nan 8.360 nan 0.000 0.450 246 Y N -0.482 119.666 120.300 -0.254 0.000 2.352 246 Y HA -0.106 4.444 4.550 -0.000 0.000 0.292 246 Y C 2.156 178.011 175.900 -0.074 0.000 1.136 246 Y CA 0.576 58.640 58.100 -0.060 0.000 1.227 246 Y CB -0.346 38.144 38.460 0.051 0.000 0.991 246 Y HN 0.106 nan 8.280 nan 0.000 0.545 247 M N -0.423 119.197 119.600 0.034 0.000 2.132 247 M HA -0.085 4.395 4.480 -0.000 0.000 0.263 247 M C 2.432 178.723 176.300 -0.015 0.000 1.065 247 M CA 1.409 56.719 55.300 0.016 0.000 1.122 247 M CB -1.475 31.124 32.600 -0.002 0.000 1.365 247 M HN 0.240 nan 8.290 nan 0.000 0.411 248 A N -0.704 122.044 122.820 -0.119 0.000 1.902 248 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 248 A C 1.912 179.473 177.584 -0.040 0.000 1.181 248 A CA 1.402 53.372 52.037 -0.113 0.000 0.623 248 A CB -0.939 17.937 19.000 -0.207 0.000 0.818 248 A HN 0.437 nan 8.150 nan 0.000 0.443 249 Y N -0.112 120.195 120.300 0.013 0.000 2.242 249 Y HA 0.018 4.568 4.550 -0.000 0.000 0.291 249 Y C 2.916 178.780 175.900 -0.060 0.000 1.137 249 Y CA 0.103 58.151 58.100 -0.088 0.000 1.181 249 Y CB -1.247 37.179 38.460 -0.057 0.000 0.989 249 Y HN 0.312 nan 8.280 nan 0.000 0.527 250 A N -0.787 122.114 122.820 0.135 0.000 1.883 250 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 250 A C 2.595 180.229 177.584 0.084 0.000 1.186 250 A CA 2.161 54.248 52.037 0.083 0.000 0.624 250 A CB -1.204 17.838 19.000 0.071 0.000 0.822 250 A HN 0.377 nan 8.150 nan 0.000 0.444 251 S N -0.948 114.805 115.700 0.088 0.000 2.383 251 S HA -0.118 4.352 4.470 -0.000 0.000 0.227 251 S C 1.912 176.581 174.600 0.115 0.000 1.026 251 S CA 1.428 59.699 58.200 0.118 0.000 0.981 251 S CB -0.445 62.821 63.200 0.110 0.000 0.818 251 S HN 0.538 nan 8.310 nan 0.000 0.472 252 L N 1.281 122.547 121.223 0.073 0.000 2.056 252 L HA 0.136 4.476 4.340 -0.000 0.000 0.207 252 L C 1.980 178.862 176.870 0.019 0.000 1.078 252 L CA 1.651 56.513 54.840 0.036 0.000 0.749 252 L CB -0.583 41.467 42.059 -0.014 0.000 0.901 252 L HN 0.339 nan 8.230 nan 0.000 0.433 253 L N -0.394 120.840 121.223 0.018 0.000 2.056 253 L HA -0.095 4.244 4.340 -0.000 0.000 0.207 253 L C 2.695 179.603 176.870 0.065 0.000 1.078 253 L CA 1.106 55.957 54.840 0.018 0.000 0.749 253 L CB -0.840 41.219 42.059 0.000 0.000 0.901 253 L HN 0.368 nan 8.230 nan 0.000 0.433 254 A N 0.125 123.010 122.820 0.108 0.000 1.978 254 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 254 A C 2.354 180.099 177.584 0.270 0.000 1.170 254 A CA 1.736 53.887 52.037 0.190 0.000 0.636 254 A CB -1.154 17.985 19.000 0.231 0.000 0.810 254 A HN 0.460 nan 8.150 nan 0.000 0.448 255 G N -0.631 108.278 108.800 0.183 0.000 2.414 255 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.215 255 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.215 255 G C 1.602 176.401 174.900 -0.169 0.000 1.188 255 G CA 1.062 46.198 45.100 0.060 0.000 0.783 255 G HN 0.457 nan 8.290 nan 0.000 0.537 256 M N 0.889 120.427 119.600 -0.104 0.000 2.267 256 M HA -0.010 4.470 4.480 -0.000 0.000 0.263 256 M C 2.828 179.027 176.300 -0.167 0.000 1.063 256 M CA 1.195 56.389 55.300 -0.178 0.000 1.090 256 M CB -0.148 32.429 32.600 -0.037 0.000 1.392 256 M HN 0.357 nan 8.290 nan 0.000 0.422 257 A N 0.724 123.535 122.820 -0.015 0.000 1.832 257 A HA -0.124 4.196 4.320 -0.000 0.000 0.214 257 A C 1.888 179.486 177.584 0.024 0.000 1.242 257 A CA 1.292 53.365 52.037 0.060 0.000 0.603 257 A CB -1.151 17.929 19.000 0.133 0.000 0.902 257 A HN 0.590 nan 8.150 nan 0.000 0.455 258 F N 1.309 121.247 119.950 -0.020 0.000 2.269 258 F HA -0.160 4.367 4.527 -0.000 0.000 0.301 258 F C 1.706 177.498 175.800 -0.013 0.000 1.082 258 F CA 1.640 59.627 58.000 -0.022 0.000 1.360 258 F CB -0.711 38.250 39.000 -0.065 0.000 1.041 258 F HN 0.368 nan 8.300 nan 0.000 0.512 259 N N 0.685 118.855 118.700 -0.883 0.000 2.205 259 N HA -0.239 4.501 4.740 -0.000 0.000 0.186 259 N C 0.831 176.166 175.510 -0.292 0.000 1.015 259 N CA 1.714 54.363 53.050 -0.670 0.000 0.862 259 N CB -0.246 37.875 38.487 -0.611 0.000 0.986 259 N HN 0.607 nan 8.380 nan 0.000 0.429 260 N N -1.054 117.515 118.700 -0.218 0.000 2.332 260 N HA 0.175 4.915 4.740 -0.000 0.000 0.190 260 N C 0.962 176.494 175.510 0.036 0.000 1.117 260 N CA 0.164 53.153 53.050 -0.102 0.000 0.883 260 N CB 0.506 38.884 38.487 -0.182 0.000 1.089 260 N HN 0.101 nan 8.380 nan 0.000 0.480 261 A N 0.383 123.236 122.820 0.055 0.000 2.252 261 A HA 0.230 4.550 4.320 -0.000 0.000 0.213 261 A C 0.102 177.769 177.584 0.139 0.000 1.188 261 A CA -0.079 52.020 52.037 0.103 0.000 0.863 261 A CB 0.126 19.182 19.000 0.094 0.000 0.893 261 A HN 0.155 nan 8.150 nan 0.000 0.495 262 N N -1.859 116.941 118.700 0.166 0.000 6.259 262 N HA -0.144 4.596 4.740 -0.000 0.000 0.399 262 N C -0.421 175.222 175.510 0.221 0.000 1.019 262 N CA 1.237 54.422 53.050 0.224 0.000 2.057 262 N CB -0.727 37.879 38.487 0.198 0.000 0.704 262 N HN 0.264 nan 8.380 nan 0.000 0.552 263 L N -0.632 120.708 121.223 0.196 0.000 2.836 263 L HA 0.855 5.195 4.340 -0.000 0.000 0.216 263 L C 1.625 178.588 176.870 0.154 0.000 1.861 263 L CA 0.098 55.021 54.840 0.138 0.000 2.145 263 L CB 0.451 42.516 42.059 0.008 0.000 2.671 263 L HN 0.847 nan 8.230 nan 0.000 0.594 264 G N -2.590 106.309 108.800 0.166 0.000 2.694 264 G HA2 0.181 4.141 3.960 -0.000 0.000 0.246 264 G HA3 0.181 4.141 3.960 -0.000 0.000 0.246 264 G C -0.676 174.403 174.900 0.298 0.000 1.205 264 G CA -0.262 44.957 45.100 0.199 0.000 0.891 264 G HN 0.187 nan 8.290 nan 0.000 0.515 265 Y N 0.319 120.652 120.300 0.055 0.000 2.421 265 Y HA 0.028 4.578 4.550 -0.000 0.000 0.292 265 Y C 3.009 178.865 175.900 -0.074 0.000 1.136 265 Y CA 0.733 58.827 58.100 -0.010 0.000 1.255 265 Y CB -0.648 37.786 38.460 -0.043 0.000 0.991 265 Y HN 0.090 nan 8.280 nan 0.000 0.552 266 V N -0.835 119.134 119.914 0.093 0.000 2.237 266 V HA -0.311 3.809 4.120 -0.000 0.000 0.245 266 V C 2.028 178.020 176.094 -0.171 0.000 1.046 266 V CA 2.287 64.549 62.300 -0.063 0.000 1.007 266 V CB -0.818 30.969 31.823 -0.060 0.000 0.638 266 V HN 0.274 nan 8.190 nan 0.000 0.445 267 H N 0.084 119.040 119.070 -0.190 0.000 2.421 267 H HA 0.012 4.568 4.556 -0.000 0.000 0.298 267 H C 2.214 177.249 175.328 -0.489 0.000 1.087 267 H CA 1.552 57.362 56.048 -0.397 0.000 1.330 267 H CB -0.267 29.304 29.762 -0.318 0.000 1.388 267 H HN 0.436 nan 8.280 nan 0.000 0.526 268 A N -0.078 122.707 122.820 -0.057 0.000 1.968 268 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 268 A C 2.213 179.798 177.584 0.001 0.000 1.169 268 A CA 1.286 53.342 52.037 0.032 0.000 0.638 268 A CB -0.339 18.703 19.000 0.070 0.000 0.812 268 A HN 0.330 nan 8.150 nan 0.000 0.446 269 M N -0.970 118.590 119.600 -0.067 0.000 2.248 269 M HA 0.008 4.488 4.480 -0.000 0.000 0.265 269 M C 2.484 178.837 176.300 0.089 0.000 1.079 269 M CA 1.144 56.455 55.300 0.018 0.000 1.150 269 M CB -0.191 32.257 32.600 -0.253 0.000 1.366 269 M HN 0.432 nan 8.290 nan 0.000 0.433 270 A N -0.660 122.094 122.820 -0.110 0.000 1.972 270 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 270 A C 1.627 179.207 177.584 -0.006 0.000 1.169 270 A CA 1.526 53.482 52.037 -0.136 0.000 0.635 270 A CB -1.226 17.519 19.000 -0.425 0.000 0.810 270 A HN 0.549 nan 8.150 nan 0.000 0.446 271 H N -0.759 118.321 119.070 0.016 0.000 2.387 271 H HA -0.142 4.414 4.556 -0.000 0.000 0.299 271 H C 2.203 177.575 175.328 0.074 0.000 1.099 271 H CA 1.312 57.403 56.048 0.073 0.000 1.315 271 H CB 0.221 30.043 29.762 0.100 0.000 1.380 271 H HN 0.450 nan 8.280 nan 0.000 0.513 272 Q N 0.422 120.356 119.800 0.222 0.000 2.123 272 Q HA -0.055 4.285 4.340 -0.000 0.000 0.199 272 Q C 2.528 178.582 176.000 0.091 0.000 0.966 272 Q CA 0.632 56.517 55.803 0.138 0.000 0.845 272 Q CB -0.235 28.566 28.738 0.105 0.000 0.907 272 Q HN 0.529 nan 8.270 nan 0.000 0.439 273 L N -0.193 121.129 121.223 0.165 0.000 2.046 273 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 273 L C 2.056 179.015 176.870 0.148 0.000 1.077 273 L CA 1.358 56.321 54.840 0.205 0.000 0.747 273 L CB -0.656 41.570 42.059 0.279 0.000 0.896 273 L HN 0.271 nan 8.230 nan 0.000 0.432 274 G N -1.364 107.519 108.800 0.138 0.000 2.985 274 G HA2 0.065 4.025 3.960 -0.000 0.000 0.209 274 G HA3 0.065 4.025 3.960 -0.000 0.000 0.209 274 G C 1.291 176.255 174.900 0.108 0.000 1.165 274 G CA 0.529 45.713 45.100 0.140 0.000 0.776 274 G HN 0.473 nan 8.290 nan 0.000 0.541 275 G N -0.176 108.667 108.800 0.072 0.000 2.784 275 G HA2 0.193 4.153 3.960 -0.000 0.000 0.208 275 G HA3 0.193 4.153 3.960 -0.000 0.000 0.208 275 G C 1.373 176.249 174.900 -0.040 0.000 1.120 275 G CA -0.028 45.096 45.100 0.041 0.000 0.774 275 G HN 0.352 nan 8.290 nan 0.000 0.528 276 L N -1.122 119.998 121.223 -0.171 0.000 2.500 276 L HA 0.309 4.649 4.340 -0.000 0.000 0.219 276 L C 0.789 177.344 176.870 -0.525 0.000 1.057 276 L CA 0.419 54.995 54.840 -0.439 0.000 0.854 276 L CB 0.589 42.211 42.059 -0.728 0.000 1.078 276 L HN 0.217 nan 8.230 nan 0.000 0.480 277 Y N -0.723 119.611 120.300 0.058 0.000 2.715 277 Y HA 0.124 4.674 4.550 -0.000 0.000 0.255 277 Y C 0.202 176.132 175.900 0.050 0.000 1.139 277 Y CA -1.794 56.333 58.100 0.045 0.000 1.151 277 Y CB -0.571 37.917 38.460 0.048 0.000 1.201 277 Y HN 0.192 nan 8.280 nan 0.000 0.556 278 D N -0.130 120.342 120.400 0.121 0.000 2.859 278 D HA -0.309 4.331 4.640 -0.000 0.000 0.214 278 D C 0.062 176.439 176.300 0.128 0.000 1.250 278 D CA 0.604 54.669 54.000 0.108 0.000 0.635 278 D CB -0.655 40.194 40.800 0.082 0.000 0.961 278 D HN 0.462 nan 8.370 nan 0.000 0.395 279 M N 0.377 120.069 119.600 0.154 0.000 2.238 279 M HA 0.174 4.654 4.480 -0.000 0.000 0.347 279 M C -2.013 174.354 176.300 0.112 0.000 1.173 279 M CA -1.416 53.965 55.300 0.135 0.000 1.147 279 M CB 0.729 33.423 32.600 0.156 0.000 1.547 279 M HN -0.173 nan 8.290 nan 0.000 0.455 280 P HA 0.025 nan 4.420 nan 0.000 0.263 280 P C -0.113 177.253 177.300 0.111 0.000 1.345 280 P CA 0.400 63.557 63.100 0.096 0.000 1.119 280 P CB -0.080 31.660 31.700 0.066 0.000 1.363 281 H N 3.951 123.047 119.070 0.043 0.000 2.064 281 H HA -0.354 4.202 4.556 -0.000 0.000 0.220 281 H C 2.130 177.428 175.328 -0.051 0.000 1.177 281 H CA 2.894 58.953 56.048 0.019 0.000 1.450 281 H CB -0.872 28.925 29.762 0.059 0.000 1.750 281 H HN 0.482 nan 8.280 nan 0.000 0.703 282 G N -0.751 108.116 108.800 0.112 0.000 2.469 282 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.219 282 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.219 282 G C 1.853 176.712 174.900 -0.068 0.000 1.150 282 G CA 2.210 47.316 45.100 0.011 0.000 0.763 282 G HN 0.690 nan 8.290 nan 0.000 0.561 283 V N -1.517 118.374 119.914 -0.038 0.000 2.719 283 V HA 0.320 4.440 4.120 -0.000 0.000 0.252 283 V C 2.842 178.896 176.094 -0.065 0.000 1.065 283 V CA 1.561 63.836 62.300 -0.041 0.000 1.086 283 V CB -0.625 31.192 31.823 -0.009 0.000 0.700 283 V HN 0.386 nan 8.190 nan 0.000 0.467 284 A N 1.415 124.182 122.820 -0.089 0.000 1.873 284 A HA -0.204 4.116 4.320 -0.000 0.000 0.215 284 A C 2.029 179.497 177.584 -0.193 0.000 1.186 284 A CA 2.244 54.219 52.037 -0.102 0.000 0.616 284 A CB -1.122 17.818 19.000 -0.099 0.000 0.823 284 A HN 0.687 nan 8.150 nan 0.000 0.442 285 N N 0.158 118.664 118.700 -0.324 0.000 2.069 285 N HA -0.112 4.628 4.740 -0.000 0.000 0.191 285 N C 1.985 177.372 175.510 -0.204 0.000 1.031 285 N CA 1.295 54.131 53.050 -0.358 0.000 0.852 285 N CB -0.290 37.898 38.487 -0.498 0.000 1.018 285 N HN 0.496 nan 8.380 nan 0.000 0.423 286 A N 0.624 123.353 122.820 -0.152 0.000 1.883 286 A HA -0.140 4.179 4.320 -0.000 0.000 0.217 286 A C 2.347 179.887 177.584 -0.073 0.000 1.186 286 A CA 1.478 53.456 52.037 -0.098 0.000 0.624 286 A CB -1.024 17.933 19.000 -0.073 0.000 0.822 286 A HN 0.228 nan 8.150 nan 0.000 0.444 287 V N -0.878 119.000 119.914 -0.059 0.000 2.667 287 V HA -0.104 4.016 4.120 -0.000 0.000 0.252 287 V C 2.196 178.301 176.094 0.019 0.000 1.065 287 V CA 1.753 64.039 62.300 -0.024 0.000 1.083 287 V CB -0.336 31.475 31.823 -0.019 0.000 0.692 287 V HN 0.422 nan 8.190 nan 0.000 0.468 288 L N -0.873 120.324 121.223 -0.043 0.000 2.127 288 L HA 0.061 4.401 4.340 -0.000 0.000 0.203 288 L C 2.162 179.014 176.870 -0.030 0.000 1.080 288 L CA 1.495 56.298 54.840 -0.062 0.000 0.768 288 L CB -1.028 40.924 42.059 -0.178 0.000 0.924 288 L HN 0.261 nan 8.230 nan 0.000 0.444 289 L N 0.881 122.066 121.223 -0.064 0.000 1.997 289 L HA -0.261 4.079 4.340 -0.000 0.000 0.227 289 L C -0.267 176.583 176.870 -0.032 0.000 1.087 289 L CA 2.344 57.155 54.840 -0.048 0.000 0.797 289 L CB -1.460 40.563 42.059 -0.060 0.000 0.902 289 L HN 0.229 nan 8.230 nan 0.000 0.441 290 P HA -0.183 nan 4.420 nan 0.000 0.216 290 P C 0.957 178.140 177.300 -0.195 0.000 1.150 290 P CA 1.844 64.843 63.100 -0.170 0.000 0.837 290 P CB -0.319 31.192 31.700 -0.315 0.000 0.786 291 H N -1.070 117.972 119.070 -0.047 0.000 2.428 291 H HA -0.010 4.546 4.556 -0.000 0.000 0.296 291 H C 1.993 177.303 175.328 -0.030 0.000 1.062 291 H CA 0.775 56.790 56.048 -0.055 0.000 1.350 291 H CB -0.603 29.095 29.762 -0.107 0.000 1.403 291 H HN -0.096 nan 8.280 nan 0.000 0.533 292 V N 0.594 120.550 119.914 0.070 0.000 2.453 292 V HA -0.168 3.952 4.120 -0.000 0.000 0.247 292 V C 2.533 178.729 176.094 0.169 0.000 1.048 292 V CA 1.380 63.733 62.300 0.088 0.000 1.049 292 V CB -0.793 31.055 31.823 0.042 0.000 0.672 292 V HN 0.549 nan 8.190 nan 0.000 0.457 293 A N 0.440 123.344 122.820 0.139 0.000 1.902 293 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 293 A C 2.406 180.003 177.584 0.020 0.000 1.181 293 A CA 2.114 54.289 52.037 0.230 0.000 0.623 293 A CB -0.563 18.596 19.000 0.264 0.000 0.818 293 A HN 0.491 nan 8.150 nan 0.000 0.443 294 R N -2.125 118.364 120.500 -0.019 0.000 2.115 294 R HA -0.162 4.178 4.340 -0.000 0.000 0.230 294 R C 1.985 178.244 176.300 -0.068 0.000 1.111 294 R CA 1.705 57.747 56.100 -0.097 0.000 0.976 294 R CB -0.412 29.861 30.300 -0.046 0.000 0.870 294 R HN 0.646 nan 8.270 nan 0.000 0.445 295 Y N 0.747 120.995 120.300 -0.088 0.000 2.263 295 Y HA -0.013 4.537 4.550 -0.000 0.000 0.292 295 Y C 1.292 177.136 175.900 -0.092 0.000 1.130 295 Y CA 1.421 59.482 58.100 -0.065 0.000 1.179 295 Y CB 0.042 38.495 38.460 -0.012 0.000 0.998 295 Y HN 0.100 nan 8.280 nan 0.000 0.532 296 N N 0.608 119.295 118.700 -0.021 0.000 2.467 296 N HA -0.068 4.672 4.740 -0.000 0.000 0.184 296 N C 1.754 177.130 175.510 -0.224 0.000 1.106 296 N CA 0.554 53.566 53.050 -0.063 0.000 0.892 296 N CB -0.265 38.341 38.487 0.198 0.000 0.969 296 N HN 0.462 nan 8.380 nan 0.000 0.454 297 L N 1.142 122.057 121.223 -0.514 0.000 2.043 297 L HA -0.131 4.209 4.340 -0.000 0.000 0.212 297 L C 1.854 178.505 176.870 -0.365 0.000 1.075 297 L CA 1.257 55.625 54.840 -0.787 0.000 0.752 297 L CB -0.220 41.435 42.059 -0.673 0.000 0.891 297 L HN 0.176 nan 8.230 nan 0.000 0.432 298 I N -3.459 116.949 120.570 -0.269 0.000 3.001 298 I HA -0.030 4.140 4.170 -0.000 0.000 0.268 298 I C 2.224 178.269 176.117 -0.119 0.000 1.267 298 I CA 1.051 62.245 61.300 -0.177 0.000 1.472 298 I CB -0.611 37.282 38.000 -0.178 0.000 1.089 298 I HN 0.122 nan 8.210 nan 0.000 0.468 299 A N 1.124 123.881 122.820 -0.105 0.000 1.935 299 A HA 0.026 4.346 4.320 -0.000 0.000 0.214 299 A C 1.182 178.767 177.584 0.002 0.000 1.178 299 A CA 0.968 52.975 52.037 -0.051 0.000 0.640 299 A CB -0.204 18.769 19.000 -0.046 0.000 0.825 299 A HN 0.517 nan 8.150 nan 0.000 0.447 300 N N -1.379 117.359 118.700 0.064 0.000 2.751 300 N HA 0.245 4.985 4.740 -0.000 0.000 0.234 300 N C -2.729 172.894 175.510 0.188 0.000 1.403 300 N CA -1.239 51.868 53.050 0.095 0.000 0.747 300 N CB 1.138 39.666 38.487 0.068 0.000 1.326 300 N HN -0.145 nan 8.380 nan 0.000 0.532 301 P HA -0.081 nan 4.420 nan 0.000 0.216 301 P C 0.783 178.171 177.300 0.146 0.000 1.150 301 P CA 1.286 64.437 63.100 0.085 0.000 0.837 301 P CB 0.692 32.398 31.700 0.011 0.000 0.786 302 E N -0.087 120.170 120.200 0.095 0.000 2.051 302 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 302 E C 1.898 178.563 176.600 0.109 0.000 0.991 302 E CA 1.247 57.695 56.400 0.079 0.000 0.799 302 E CB -0.625 29.097 29.700 0.037 0.000 0.748 302 E HN 0.226 nan 8.360 nan 0.000 0.449 303 K N -0.497 119.956 120.400 0.088 0.000 2.280 303 K HA -0.097 4.223 4.320 -0.000 0.000 0.202 303 K C 1.733 178.409 176.600 0.126 0.000 1.047 303 K CA 0.767 57.091 56.287 0.062 0.000 0.942 303 K CB -0.139 32.226 32.500 -0.225 0.000 0.739 303 K HN 0.126 nan 8.250 nan 0.000 0.457 304 F N 0.745 120.745 119.950 0.083 0.000 2.206 304 F HA -0.085 4.442 4.527 -0.000 0.000 0.298 304 F C 2.428 178.262 175.800 0.057 0.000 1.090 304 F CA 0.922 58.966 58.000 0.074 0.000 1.323 304 F CB -0.337 38.681 39.000 0.031 0.000 1.028 304 F HN -0.008 nan 8.300 nan 0.000 0.492 305 A N 0.057 123.004 122.820 0.211 0.000 1.908 305 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 305 A C 1.960 179.595 177.584 0.085 0.000 1.181 305 A CA 2.101 54.210 52.037 0.120 0.000 0.627 305 A CB -0.789 18.264 19.000 0.089 0.000 0.818 305 A HN 0.274 nan 8.150 nan 0.000 0.445 306 D N 0.104 120.566 120.400 0.102 0.000 2.097 306 D HA -0.137 4.503 4.640 -0.000 0.000 0.195 306 D C 1.861 178.157 176.300 -0.006 0.000 0.989 306 D CA 1.268 55.313 54.000 0.075 0.000 0.827 306 D CB -0.405 40.508 40.800 0.189 0.000 0.966 306 D HN 0.535 nan 8.370 nan 0.000 0.456 307 I N 1.301 121.863 120.570 -0.013 0.000 2.179 307 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 307 I C 2.525 178.616 176.117 -0.044 0.000 1.088 307 I CA 1.109 62.350 61.300 -0.099 0.000 1.357 307 I CB -0.242 37.679 38.000 -0.132 0.000 1.051 307 I HN -0.074 nan 8.210 nan 0.000 0.409 308 A N 0.039 122.869 122.820 0.016 0.000 1.917 308 A HA -0.293 4.027 4.320 -0.000 0.000 0.219 308 A C 2.286 179.869 177.584 -0.001 0.000 1.182 308 A CA 2.111 54.161 52.037 0.022 0.000 0.633 308 A CB -0.657 18.373 19.000 0.049 0.000 0.819 308 A HN 0.494 nan 8.150 nan 0.000 0.448 309 E N -0.929 119.269 120.200 -0.005 0.000 2.072 309 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 309 E C 1.751 178.329 176.600 -0.036 0.000 0.985 309 E CA 0.794 57.185 56.400 -0.014 0.000 0.801 309 E CB -0.109 29.586 29.700 -0.008 0.000 0.750 309 E HN 0.383 nan 8.360 nan 0.000 0.452 310 L N 0.376 121.561 121.223 -0.063 0.000 2.127 310 L HA -0.128 4.212 4.340 -0.000 0.000 0.211 310 L C 2.058 178.886 176.870 -0.071 0.000 1.089 310 L CA 1.575 56.361 54.840 -0.090 0.000 0.757 310 L CB -0.414 41.551 42.059 -0.157 0.000 0.899 310 L HN 0.299 nan 8.230 nan 0.000 0.434 311 M N -1.810 117.758 119.600 -0.054 0.000 2.561 311 M HA 0.180 4.660 4.480 -0.000 0.000 0.238 311 M C 1.298 177.583 176.300 -0.025 0.000 1.131 311 M CA 0.745 56.022 55.300 -0.039 0.000 1.046 311 M CB -0.000 32.581 32.600 -0.031 0.000 1.532 311 M HN 0.406 nan 8.290 nan 0.000 0.497 312 G N 0.313 109.099 108.800 -0.024 0.000 2.159 312 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.227 312 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.227 312 G C -0.134 174.760 174.900 -0.009 0.000 0.986 312 G CA -0.369 44.721 45.100 -0.016 0.000 0.651 312 G HN 0.400 nan 8.290 nan 0.000 0.523 313 E N 0.475 120.671 120.200 -0.007 0.000 2.390 313 E HA 0.217 4.566 4.350 -0.000 0.000 0.261 313 E C 0.218 176.818 176.600 -0.000 0.000 1.076 313 E CA -0.528 55.871 56.400 -0.001 0.000 0.905 313 E CB 0.533 30.236 29.700 0.004 0.000 0.984 313 E HN 0.255 nan 8.360 nan 0.000 0.427 314 N N 1.953 120.654 118.700 0.001 0.000 2.408 314 N HA 0.084 4.824 4.740 -0.000 0.000 0.257 314 N C -0.116 175.397 175.510 0.005 0.000 1.064 314 N CA -0.101 52.950 53.050 0.002 0.000 0.952 314 N CB 0.392 38.880 38.487 0.001 0.000 1.093 314 N HN 0.288 nan 8.380 nan 0.000 0.490 315 I N 1.799 122.372 120.570 0.006 0.000 4.082 315 I HA 0.099 4.269 4.170 -0.000 0.000 0.337 315 I C 0.111 176.233 176.117 0.008 0.000 1.352 315 I CA 0.172 61.478 61.300 0.010 0.000 1.097 315 I CB -0.016 37.992 38.000 0.014 0.000 1.048 315 I HN 0.378 nan 8.210 nan 0.000 0.393 316 T N 0.998 115.555 114.554 0.005 0.000 2.902 316 T HA 0.333 4.683 4.350 -0.000 0.000 0.301 316 T C 1.320 176.022 174.700 0.004 0.000 1.012 316 T CA 0.665 62.768 62.100 0.004 0.000 1.151 316 T CB 0.292 69.162 68.868 0.003 0.000 0.946 316 T HN 0.556 nan 8.240 nan 0.000 0.542 317 G N 2.520 111.322 108.800 0.004 0.000 2.175 317 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.265 317 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.265 317 G C 0.060 174.962 174.900 0.004 0.000 0.979 317 G CA 0.008 45.110 45.100 0.003 0.000 0.663 317 G HN 0.682 nan 8.290 nan 0.000 0.533 318 L N 1.428 122.654 121.223 0.005 0.000 2.325 318 L HA 0.578 4.918 4.340 -0.000 0.000 0.279 318 L C 1.361 178.234 176.870 0.006 0.000 1.054 318 L CA -0.417 54.426 54.840 0.005 0.000 0.804 318 L CB 1.619 43.682 42.059 0.007 0.000 1.200 318 L HN 0.354 nan 8.230 nan 0.000 0.436 319 S N 0.116 115.818 115.700 0.004 0.000 2.566 319 S HA -0.008 4.462 4.470 -0.000 0.000 0.280 319 S C 1.158 175.763 174.600 0.008 0.000 1.343 319 S CA -0.270 57.932 58.200 0.004 0.000 1.036 319 S CB 0.824 64.023 63.200 -0.001 0.000 0.866 319 S HN 0.698 nan 8.310 nan 0.000 0.526 320 T N 2.208 116.768 114.554 0.010 0.000 2.721 320 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 320 T C 1.620 176.330 174.700 0.017 0.000 1.038 320 T CA 1.910 64.022 62.100 0.019 0.000 1.145 320 T CB -0.605 68.274 68.868 0.019 0.000 0.858 320 T HN 0.536 nan 8.240 nan 0.000 0.459 321 L N 0.539 121.762 121.223 0.001 0.000 2.044 321 L HA -0.060 4.280 4.340 -0.000 0.000 0.205 321 L C 2.529 179.392 176.870 -0.012 0.000 1.075 321 L CA 1.130 55.961 54.840 -0.014 0.000 0.747 321 L CB -0.445 41.599 42.059 -0.025 0.000 0.903 321 L HN 0.097 nan 8.230 nan 0.000 0.435 322 D N 0.078 120.475 120.400 -0.005 0.000 2.218 322 D HA -0.136 4.504 4.640 -0.000 0.000 0.204 322 D C 2.167 178.471 176.300 0.007 0.000 0.976 322 D CA 1.320 55.318 54.000 -0.003 0.000 0.853 322 D CB 0.064 40.863 40.800 -0.001 0.000 0.939 322 D HN 0.316 nan 8.370 nan 0.000 0.481 323 A N 0.987 123.818 122.820 0.017 0.000 1.898 323 A HA -0.003 4.317 4.320 -0.000 0.000 0.216 323 A C 2.330 179.946 177.584 0.054 0.000 1.181 323 A CA 1.957 54.013 52.037 0.032 0.000 0.620 323 A CB -0.695 18.328 19.000 0.037 0.000 0.819 323 A HN 0.218 nan 8.150 nan 0.000 0.442 324 A N -0.321 122.533 122.820 0.057 0.000 1.883 324 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 324 A C 1.923 179.532 177.584 0.041 0.000 1.186 324 A CA 1.841 53.927 52.037 0.083 0.000 0.624 324 A CB -0.573 18.433 19.000 0.009 0.000 0.822 324 A HN 0.454 nan 8.150 nan 0.000 0.444 325 E N 0.088 120.285 120.200 -0.005 0.000 2.114 325 E HA -0.225 4.125 4.350 -0.000 0.000 0.199 325 E C 1.872 178.477 176.600 0.008 0.000 1.008 325 E CA 1.522 57.912 56.400 -0.015 0.000 0.810 325 E CB -0.303 29.386 29.700 -0.018 0.000 0.739 325 E HN 0.646 nan 8.360 nan 0.000 0.456 326 K N -0.203 120.211 120.400 0.023 0.000 2.362 326 K HA -0.000 4.320 4.320 -0.000 0.000 0.200 326 K C 1.939 178.562 176.600 0.037 0.000 1.046 326 K CA 0.677 56.978 56.287 0.023 0.000 0.952 326 K CB 0.070 32.582 32.500 0.020 0.000 0.753 326 K HN 0.033 nan 8.250 nan 0.000 0.466 327 A N 1.355 124.220 122.820 0.076 0.000 1.930 327 A HA -0.087 4.233 4.320 -0.000 0.000 0.215 327 A C 1.935 179.577 177.584 0.095 0.000 1.176 327 A CA 0.791 52.892 52.037 0.108 0.000 0.632 327 A CB -0.184 18.947 19.000 0.218 0.000 0.819 327 A HN 0.052 nan 8.150 nan 0.000 0.445 328 I N 0.390 121.008 120.570 0.080 0.000 2.142 328 I HA -0.221 3.949 4.170 -0.000 0.000 0.240 328 I C 2.948 179.055 176.117 -0.016 0.000 1.078 328 I CA 1.468 62.781 61.300 0.022 0.000 1.343 328 I CB -1.849 36.133 38.000 -0.029 0.000 1.046 328 I HN 0.329 nan 8.210 nan 0.000 0.405 329 A N 1.217 124.030 122.820 -0.012 0.000 1.917 329 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 329 A C 2.590 180.164 177.584 -0.016 0.000 1.182 329 A CA 2.602 54.628 52.037 -0.018 0.000 0.633 329 A CB -0.904 18.090 19.000 -0.009 0.000 0.819 329 A HN 0.464 nan 8.150 nan 0.000 0.448 330 A N -0.156 122.662 122.820 -0.004 0.000 1.873 330 A HA -0.062 4.258 4.320 -0.000 0.000 0.215 330 A C 2.125 179.699 177.584 -0.016 0.000 1.186 330 A CA 1.502 53.535 52.037 -0.007 0.000 0.616 330 A CB -0.640 18.360 19.000 0.000 0.000 0.823 330 A HN 0.509 nan 8.150 nan 0.000 0.442 331 I N 0.002 120.563 120.570 -0.015 0.000 2.208 331 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 331 I C 2.825 178.914 176.117 -0.046 0.000 1.097 331 I CA 1.908 63.191 61.300 -0.028 0.000 1.363 331 I CB -0.496 37.491 38.000 -0.022 0.000 1.051 331 I HN 0.535 nan 8.210 nan 0.000 0.413 332 T N -0.652 113.866 114.554 -0.060 0.000 3.023 332 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 332 T C 2.078 176.749 174.700 -0.048 0.000 1.093 332 T CA 0.618 62.675 62.100 -0.073 0.000 1.129 332 T CB -0.168 68.636 68.868 -0.106 0.000 0.899 332 T HN 0.225 nan 8.240 nan 0.000 0.491 333 R N -0.153 120.327 120.500 -0.034 0.000 2.090 333 R HA 0.054 4.394 4.340 -0.000 0.000 0.228 333 R C 2.380 178.668 176.300 -0.020 0.000 1.110 333 R CA 1.260 57.346 56.100 -0.023 0.000 0.973 333 R CB -0.532 29.759 30.300 -0.016 0.000 0.869 333 R HN 0.461 nan 8.270 nan 0.000 0.440 334 L N 0.513 121.722 121.223 -0.022 0.000 2.056 334 L HA -0.093 4.247 4.340 -0.000 0.000 0.207 334 L C 2.293 179.149 176.870 -0.023 0.000 1.078 334 L CA 1.950 56.778 54.840 -0.020 0.000 0.749 334 L CB -0.764 41.283 42.059 -0.020 0.000 0.901 334 L HN 0.026 nan 8.230 nan 0.000 0.433 335 S N -0.852 114.829 115.700 -0.032 0.000 2.359 335 S HA -0.256 4.214 4.470 -0.000 0.000 0.224 335 S C 2.054 176.636 174.600 -0.029 0.000 1.035 335 S CA 2.040 60.218 58.200 -0.036 0.000 1.018 335 S CB -0.282 62.887 63.200 -0.051 0.000 0.876 335 S HN 0.544 nan 8.310 nan 0.000 0.448 336 M N 0.548 120.131 119.600 -0.027 0.000 2.254 336 M HA -0.045 4.434 4.480 -0.000 0.000 0.265 336 M C 1.472 177.765 176.300 -0.011 0.000 1.066 336 M CA 1.251 56.540 55.300 -0.018 0.000 1.123 336 M CB -0.218 32.372 32.600 -0.016 0.000 1.388 336 M HN 0.215 nan 8.290 nan 0.000 0.425 337 D N 0.509 120.903 120.400 -0.011 0.000 2.178 337 D HA -0.090 4.550 4.640 -0.000 0.000 0.202 337 D C 1.617 177.913 176.300 -0.006 0.000 0.974 337 D CA 1.174 55.170 54.000 -0.007 0.000 0.841 337 D CB -0.218 40.579 40.800 -0.006 0.000 0.953 337 D HN 0.543 nan 8.370 nan 0.000 0.478 338 I N -4.251 116.314 120.570 -0.009 0.000 3.883 338 I HA 0.361 4.531 4.170 -0.000 0.000 0.326 338 I C 1.147 177.259 176.117 -0.008 0.000 1.283 338 I CA 0.392 61.687 61.300 -0.008 0.000 1.161 338 I CB 0.245 38.240 38.000 -0.009 0.000 1.012 338 I HN 0.002 nan 8.210 nan 0.000 0.421 339 G N 1.967 110.762 108.800 -0.009 0.000 2.141 339 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.231 339 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.231 339 G C 0.064 174.959 174.900 -0.009 0.000 0.984 339 G CA -0.157 44.939 45.100 -0.007 0.000 0.660 339 G HN 0.300 nan 8.290 nan 0.000 0.525 340 I N 2.348 122.909 120.570 -0.015 0.000 2.683 340 I HA 0.166 4.336 4.170 -0.000 0.000 0.286 340 I C -1.145 174.961 176.117 -0.018 0.000 1.175 340 I CA -2.271 59.017 61.300 -0.019 0.000 1.429 340 I CB -0.222 37.761 38.000 -0.029 0.000 1.371 340 I HN 0.024 nan 8.210 nan 0.000 0.569 341 P HA 0.043 nan 4.420 nan 0.000 0.268 341 P C -0.048 177.234 177.300 -0.030 0.000 1.204 341 P CA -0.187 62.906 63.100 -0.011 0.000 0.768 341 P CB 0.860 32.555 31.700 -0.010 0.000 0.842 342 Q N 0.871 120.650 119.800 -0.035 0.000 2.384 342 Q HA 0.044 4.384 4.340 -0.000 0.000 0.207 342 Q C -0.083 175.699 176.000 -0.364 0.000 0.904 342 Q CA 0.783 56.490 55.803 -0.160 0.000 0.933 342 Q CB 0.164 28.800 28.738 -0.170 0.000 1.077 342 Q HN 0.675 nan 8.270 nan 0.000 0.522 343 H N -0.657 118.385 119.070 -0.047 0.000 2.689 343 H HA 0.246 4.802 4.556 -0.000 0.000 0.346 343 H C 0.774 176.000 175.328 -0.170 0.000 1.037 343 H CA -0.367 55.615 56.048 -0.108 0.000 1.234 343 H CB 1.629 31.303 29.762 -0.145 0.000 1.572 343 H HN -0.136 nan 8.280 nan 0.000 0.524 344 L N 1.479 122.657 121.223 -0.074 0.000 2.187 344 L HA -0.176 4.164 4.340 -0.000 0.000 0.213 344 L C 2.680 179.381 176.870 -0.281 0.000 1.100 344 L CA 1.172 55.967 54.840 -0.075 0.000 0.765 344 L CB -0.181 41.968 42.059 0.149 0.000 0.904 344 L HN 0.625 nan 8.230 nan 0.000 0.437 345 R N 0.391 120.456 120.500 -0.725 0.000 2.117 345 R HA -0.208 4.132 4.340 -0.000 0.000 0.243 345 R C 1.444 177.550 176.300 -0.323 0.000 1.143 345 R CA 2.025 57.635 56.100 -0.817 0.000 0.968 345 R CB -0.128 29.583 30.300 -0.982 0.000 0.863 345 R HN 0.420 nan 8.270 nan 0.000 0.444 346 D N -0.042 120.231 120.400 -0.212 0.000 2.347 346 D HA -0.062 4.578 4.640 -0.000 0.000 0.213 346 D C 1.291 177.535 176.300 -0.094 0.000 0.985 346 D CA 0.291 54.220 54.000 -0.118 0.000 0.879 346 D CB 0.233 40.993 40.800 -0.068 0.000 0.919 346 D HN 0.206 nan 8.370 nan 0.000 0.526 347 L N 0.099 121.261 121.223 -0.103 0.000 2.599 347 L HA 0.167 4.507 4.340 -0.000 0.000 0.230 347 L C 1.225 178.017 176.870 -0.130 0.000 1.141 347 L CA 0.657 55.449 54.840 -0.080 0.000 0.877 347 L CB -0.931 41.102 42.059 -0.043 0.000 1.009 347 L HN 0.108 nan 8.230 nan 0.000 0.447 348 G N 0.261 108.960 108.800 -0.168 0.000 2.203 348 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.231 348 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.231 348 G C -0.129 174.513 174.900 -0.431 0.000 1.058 348 G CA 0.119 45.087 45.100 -0.218 0.000 0.781 348 G HN 0.104 nan 8.290 nan 0.000 0.496 349 V N -0.365 119.347 119.914 -0.337 0.000 2.513 349 V HA 0.673 4.793 4.120 -0.000 0.000 0.299 349 V C 0.406 176.513 176.094 0.021 0.000 1.035 349 V CA -0.789 61.300 62.300 -0.352 0.000 0.889 349 V CB 1.911 33.690 31.823 -0.074 0.000 0.988 349 V HN 0.348 nan 8.190 nan 0.000 0.440 350 K N 2.133 122.514 120.400 -0.031 0.000 2.156 350 K HA 0.466 4.786 4.320 -0.000 0.000 0.250 350 K C 0.850 177.265 176.600 -0.308 0.000 0.955 350 K CA -0.697 55.576 56.287 -0.024 0.000 0.855 350 K CB 1.997 34.458 32.500 -0.065 0.000 1.101 350 K HN 0.695 nan 8.250 nan 0.000 0.434 351 E N 0.293 120.199 120.200 -0.491 0.000 2.001 351 E HA -0.131 4.219 4.350 -0.000 0.000 0.195 351 E C 0.344 176.257 176.600 -1.145 0.000 1.002 351 E CA 1.436 57.233 56.400 -1.006 0.000 0.819 351 E CB -0.320 28.966 29.700 -0.689 0.000 0.769 351 E HN 0.680 nan 8.360 nan 0.000 0.454 352 T N 0.378 114.591 114.554 -0.569 0.000 3.859 352 T HA 0.144 4.494 4.350 -0.000 0.000 0.251 352 T C -0.218 174.276 174.700 -0.344 0.000 1.079 352 T CA 0.070 61.932 62.100 -0.396 0.000 1.151 352 T CB 0.108 68.851 68.868 -0.207 0.000 1.173 352 T HN -0.027 nan 8.240 nan 0.000 0.885 353 D N -0.208 119.916 120.400 -0.459 0.000 2.738 353 D HA 0.156 4.796 4.640 -0.000 0.000 0.345 353 D C 0.288 176.484 176.300 -0.173 0.000 1.465 353 D CA -0.330 53.529 54.000 -0.235 0.000 0.935 353 D CB -0.085 40.634 40.800 -0.135 0.000 1.543 353 D HN 0.400 nan 8.370 nan 0.000 0.399 354 F N 0.460 120.295 119.950 -0.192 0.000 2.219 354 F HA 0.239 4.766 4.527 -0.000 0.000 0.294 354 F C -0.673 175.010 175.800 -0.194 0.000 1.086 354 F CA 0.066 57.860 58.000 -0.343 0.000 1.330 354 F CB -1.809 37.048 39.000 -0.239 0.000 1.047 354 F HN 0.041 nan 8.300 nan 0.000 0.495 355 P HA -0.230 nan 4.420 nan 0.000 0.215 355 P C 1.600 178.932 177.300 0.054 0.000 1.153 355 P CA 1.559 64.696 63.100 0.063 0.000 0.853 355 P CB -0.274 31.453 31.700 0.045 0.000 0.788 356 Y N -0.261 120.004 120.300 -0.058 0.000 2.133 356 Y HA -0.158 4.392 4.550 -0.000 0.000 0.287 356 Y C 2.298 178.161 175.900 -0.061 0.000 1.134 356 Y CA 1.672 59.736 58.100 -0.060 0.000 1.133 356 Y CB -0.896 37.516 38.460 -0.079 0.000 0.987 356 Y HN -0.224 nan 8.280 nan 0.000 0.502 357 M N -0.069 119.476 119.600 -0.092 0.000 2.144 357 M HA -0.267 4.213 4.480 -0.000 0.000 0.260 357 M C 2.421 178.656 176.300 -0.108 0.000 1.067 357 M CA 1.796 56.985 55.300 -0.185 0.000 1.095 357 M CB -0.656 31.731 32.600 -0.356 0.000 1.365 357 M HN 0.509 nan 8.290 nan 0.000 0.406 358 A N -0.137 122.658 122.820 -0.040 0.000 1.898 358 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 358 A C 1.987 179.518 177.584 -0.089 0.000 1.181 358 A CA 1.887 53.925 52.037 0.002 0.000 0.620 358 A CB -0.744 18.284 19.000 0.048 0.000 0.819 358 A HN 0.582 nan 8.150 nan 0.000 0.442 359 E N -1.050 119.071 120.200 -0.132 0.000 2.106 359 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 359 E C 1.885 178.370 176.600 -0.191 0.000 0.984 359 E CA 1.288 57.602 56.400 -0.143 0.000 0.806 359 E CB -0.108 29.515 29.700 -0.128 0.000 0.750 359 E HN 0.493 nan 8.360 nan 0.000 0.458 360 M N -0.097 119.318 119.600 -0.309 0.000 2.357 360 M HA 0.077 4.557 4.480 -0.000 0.000 0.266 360 M C 2.433 178.664 176.300 -0.116 0.000 1.095 360 M CA 0.994 56.143 55.300 -0.252 0.000 1.156 360 M CB -0.737 31.614 32.600 -0.416 0.000 1.365 360 M HN 0.165 nan 8.290 nan 0.000 0.447 361 A N 0.436 123.194 122.820 -0.104 0.000 1.940 361 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 361 A C 2.186 179.693 177.584 -0.128 0.000 1.176 361 A CA 1.181 53.176 52.037 -0.071 0.000 0.631 361 A CB -0.891 18.073 19.000 -0.060 0.000 0.814 361 A HN 0.453 nan 8.150 nan 0.000 0.446 362 L N -1.324 119.811 121.223 -0.147 0.000 2.478 362 L HA -0.009 4.331 4.340 -0.000 0.000 0.223 362 L C 1.433 178.278 176.870 -0.042 0.000 1.140 362 L CA 1.179 55.941 54.840 -0.131 0.000 0.842 362 L CB -0.215 41.779 42.059 -0.109 0.000 0.953 362 L HN 0.411 nan 8.230 nan 0.000 0.452 363 K N -0.665 119.723 120.400 -0.021 0.000 2.358 363 K HA 0.047 4.367 4.320 -0.000 0.000 0.197 363 K C -0.026 176.620 176.600 0.078 0.000 1.025 363 K CA -0.256 56.048 56.287 0.027 0.000 1.104 363 K CB 0.393 32.899 32.500 0.010 0.000 0.855 363 K HN 0.181 nan 8.250 nan 0.000 0.531 364 D N -0.555 119.899 120.400 0.090 0.000 2.339 364 D HA 0.072 4.712 4.640 -0.000 0.000 0.245 364 D C 1.333 177.755 176.300 0.204 0.000 1.115 364 D CA 0.073 54.167 54.000 0.157 0.000 0.917 364 D CB 1.229 42.153 40.800 0.207 0.000 1.192 364 D HN 0.072 nan 8.370 nan 0.000 0.428 365 G N 1.829 110.762 108.800 0.222 0.000 2.433 365 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.216 365 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.216 365 G C 1.217 176.281 174.900 0.275 0.000 1.186 365 G CA 0.558 45.803 45.100 0.242 0.000 0.779 365 G HN 0.642 nan 8.290 nan 0.000 0.543 366 N N 0.874 119.735 118.700 0.268 0.000 2.519 366 N HA 0.078 4.818 4.740 -0.000 0.000 0.186 366 N C 2.151 177.832 175.510 0.285 0.000 1.062 366 N CA 0.614 53.815 53.050 0.252 0.000 0.910 366 N CB -0.048 38.562 38.487 0.205 0.000 0.958 366 N HN 0.369 nan 8.380 nan 0.000 0.445 367 A N -0.212 122.793 122.820 0.308 0.000 2.066 367 A HA -0.018 4.302 4.320 -0.000 0.000 0.218 367 A C 1.730 179.544 177.584 0.384 0.000 1.157 367 A CA 0.497 52.769 52.037 0.392 0.000 0.670 367 A CB -0.575 18.583 19.000 0.262 0.000 0.804 367 A HN 0.381 nan 8.150 nan 0.000 0.453 368 F N 1.059 121.132 119.950 0.205 0.000 2.325 368 F HA -0.114 4.413 4.527 -0.000 0.000 0.299 368 F C 2.310 178.180 175.800 0.116 0.000 1.090 368 F CA 1.347 59.440 58.000 0.154 0.000 1.392 368 F CB 0.304 39.379 39.000 0.124 0.000 1.053 368 F HN 0.337 nan 8.300 nan 0.000 0.521 369 S N -1.244 114.673 115.700 0.362 0.000 2.577 369 S HA 0.024 4.494 4.470 -0.000 0.000 0.219 369 S C 0.426 175.111 174.600 0.141 0.000 0.962 369 S CA -0.638 57.706 58.200 0.239 0.000 0.921 369 S CB -0.814 62.505 63.200 0.198 0.000 0.789 369 S HN 0.300 nan 8.310 nan 0.000 0.497 370 N N 3.297 122.051 118.700 0.090 0.000 2.454 370 N HA 0.065 4.805 4.740 -0.000 0.000 0.260 370 N C -1.543 173.917 175.510 -0.083 0.000 1.218 370 N CA -0.939 52.071 53.050 -0.065 0.000 0.904 370 N CB 1.135 39.389 38.487 -0.388 0.000 1.065 370 N HN 0.126 nan 8.380 nan 0.000 0.462 371 P HA -0.089 nan 4.420 nan 0.000 0.228 371 P C -0.004 177.251 177.300 -0.075 0.000 1.151 371 P CA 1.037 64.118 63.100 -0.032 0.000 0.770 371 P CB 0.293 31.997 31.700 0.007 0.000 0.786 372 R N 0.510 120.920 120.500 -0.151 0.000 2.393 372 R HA 0.337 4.677 4.340 -0.000 0.000 0.315 372 R C -0.366 175.840 176.300 -0.157 0.000 0.952 372 R CA -0.843 55.162 56.100 -0.158 0.000 0.842 372 R CB 0.907 31.069 30.300 -0.231 0.000 1.163 372 R HN -0.347 nan 8.270 nan 0.000 0.450 373 K N 2.668 123.031 120.400 -0.061 0.000 2.378 373 K HA 0.257 4.577 4.320 -0.000 0.000 0.288 373 K C -0.340 176.326 176.600 0.109 0.000 1.057 373 K CA 0.164 56.454 56.287 0.004 0.000 0.971 373 K CB 0.952 33.454 32.500 0.002 0.000 0.975 373 K HN 0.713 nan 8.250 nan 0.000 0.475 374 G N 3.099 112.057 108.800 0.264 0.000 2.828 374 G HA2 0.441 4.401 3.960 -0.000 0.000 0.244 374 G HA3 0.441 4.401 3.960 -0.000 0.000 0.244 374 G C -0.882 174.145 174.900 0.213 0.000 1.365 374 G CA -0.716 44.609 45.100 0.375 0.000 1.041 374 G HN 0.869 nan 8.290 nan 0.000 0.560 375 N N -2.748 116.047 118.700 0.159 0.000 3.449 375 N HA 0.156 4.896 4.740 -0.000 0.000 0.312 375 N C 0.182 175.707 175.510 0.025 0.000 1.582 375 N CA -0.659 52.433 53.050 0.069 0.000 0.850 375 N CB 1.185 39.710 38.487 0.063 0.000 1.822 375 N HN 0.287 nan 8.380 nan 0.000 0.577 376 E N 0.547 120.757 120.200 0.015 0.000 2.051 376 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 376 E C 1.540 178.153 176.600 0.022 0.000 0.991 376 E CA 1.856 58.260 56.400 0.006 0.000 0.799 376 E CB -0.162 29.543 29.700 0.009 0.000 0.748 376 E HN 0.484 nan 8.360 nan 0.000 0.449 377 Q N 0.726 120.547 119.800 0.034 0.000 2.083 377 Q HA -0.099 4.241 4.340 -0.000 0.000 0.198 377 Q C 2.043 178.068 176.000 0.041 0.000 0.969 377 Q CA 1.172 57.000 55.803 0.042 0.000 0.838 377 Q CB -0.030 28.735 28.738 0.044 0.000 0.900 377 Q HN 0.309 nan 8.270 nan 0.000 0.436 378 E N 0.168 120.396 120.200 0.048 0.000 2.072 378 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 378 E C 1.876 178.426 176.600 -0.083 0.000 0.985 378 E CA 0.918 57.345 56.400 0.044 0.000 0.801 378 E CB -0.084 29.716 29.700 0.165 0.000 0.750 378 E HN 0.339 nan 8.360 nan 0.000 0.452 379 I N 1.091 121.601 120.570 -0.100 0.000 2.286 379 I HA -0.260 3.909 4.170 -0.000 0.000 0.248 379 I C 2.514 178.630 176.117 -0.001 0.000 1.115 379 I CA 0.831 62.027 61.300 -0.172 0.000 1.392 379 I CB -0.268 37.620 38.000 -0.187 0.000 1.065 379 I HN 0.086 nan 8.210 nan 0.000 0.418 380 A N 0.834 123.714 122.820 0.099 0.000 1.883 380 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 380 A C 2.541 180.126 177.584 0.002 0.000 1.186 380 A CA 1.968 54.098 52.037 0.155 0.000 0.624 380 A CB -0.902 18.178 19.000 0.133 0.000 0.822 380 A HN 0.431 nan 8.150 nan 0.000 0.444 381 A N -0.279 122.527 122.820 -0.023 0.000 2.019 381 A HA -0.058 4.262 4.320 -0.000 0.000 0.219 381 A C 2.060 179.575 177.584 -0.116 0.000 1.164 381 A CA 1.461 53.470 52.037 -0.046 0.000 0.644 381 A CB -0.622 18.378 19.000 0.001 0.000 0.805 381 A HN 0.537 nan 8.150 nan 0.000 0.449 382 I N -2.034 118.419 120.570 -0.196 0.000 2.252 382 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 382 I C 2.149 178.030 176.117 -0.394 0.000 1.102 382 I CA 1.156 62.279 61.300 -0.296 0.000 1.385 382 I CB -0.404 37.336 38.000 -0.434 0.000 1.064 382 I HN 0.274 nan 8.210 nan 0.000 0.414 383 F N 0.936 120.613 119.950 -0.455 0.000 2.161 383 F HA -0.207 4.320 4.527 -0.000 0.000 0.300 383 F C 2.736 178.103 175.800 -0.723 0.000 1.089 383 F CA 1.572 59.151 58.000 -0.702 0.000 1.282 383 F CB -0.480 37.780 39.000 -1.233 0.000 1.010 383 F HN -0.077 nan 8.300 nan 0.000 0.485 384 R N 0.248 120.492 120.500 -0.426 0.000 2.115 384 R HA -0.147 4.193 4.340 -0.000 0.000 0.230 384 R C 2.077 178.359 176.300 -0.029 0.000 1.111 384 R CA 1.322 57.328 56.100 -0.157 0.000 0.976 384 R CB -0.177 30.087 30.300 -0.061 0.000 0.870 384 R HN 0.333 nan 8.270 nan 0.000 0.445 385 Q N -0.557 119.165 119.800 -0.131 0.000 2.079 385 Q HA -0.065 4.275 4.340 -0.000 0.000 0.200 385 Q C 1.958 177.698 176.000 -0.433 0.000 0.974 385 Q CA 1.516 57.219 55.803 -0.167 0.000 0.840 385 Q CB -0.018 28.645 28.738 -0.126 0.000 0.898 385 Q HN 0.418 nan 8.270 nan 0.000 0.430 386 A N -0.004 122.463 122.820 -0.588 0.000 2.168 386 A HA -0.036 4.284 4.320 -0.000 0.000 0.215 386 A C 0.681 178.204 177.584 -0.103 0.000 1.152 386 A CA 0.099 51.764 52.037 -0.619 0.000 0.716 386 A CB -0.297 18.446 19.000 -0.427 0.000 0.794 386 A HN 0.266 nan 8.150 nan 0.000 0.465 387 F N 0.000 119.908 119.950 -0.070 0.000 2.286 387 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 387 F CA 0.000 58.071 58.000 0.118 0.000 1.383 387 F CB 0.000 39.109 39.000 0.182 0.000 1.145 387 F HN 0.000 nan 8.300 nan 0.000 0.574