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_T DATA FIRST_RESID 4 DATA SEQUENCE RMFDYLVPNV NFFGPNAISV VGERCQLLGG KKALLVTDKG LRXXKDGAVD DATA SEQUENCE KTLHYLREAG IEVAIFDGVE PNPKDTNVRD GLAVFRREQC DIIVTVGGGS DATA SEQUENCE PHDCGKGIGI AATHEGDLYQ YAGIETLTNP LPPIVAVNTT AGTASEVTRH DATA SEQUENCE CVLTNTETKV KFVIVSWRNL PSVSINDPLL MIGKPAALTA ATGMDALTHA DATA SEQUENCE VEAYISKDAN PVTDAAAMQA IRLIARNLRQ AVALGSNLQA REYMAYASLL DATA SEQUENCE AGMAFNNANL GYVHAMAHQL GGLYDMPHGV ANAVLLPHVA RYNLIANPEK DATA SEQUENCE FADIAELMGE NITGLSTLDA AEKAIAAITR LSMDIGIPQH LRDLGVKETD DATA SEQUENCE FPYMAEMALK DGNAFSNPRK GNEQEIAAIF RQAF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 175.903 176.300 -0.662 0.000 0.893 4 R CA 0.000 55.883 56.100 -0.361 0.000 0.921 4 R CB 0.000 30.188 30.300 -0.187 0.000 0.687 5 M N 1.883 121.109 119.600 -0.624 0.000 2.300 5 M HA 0.563 5.043 4.480 -0.000 0.000 0.348 5 M C -1.525 174.348 176.300 -0.712 0.000 1.151 5 M CA -0.636 54.317 55.300 -0.579 0.000 1.046 5 M CB 1.334 33.782 32.600 -0.254 0.000 1.647 5 M HN 0.045 nan 8.290 nan 0.000 0.451 6 F N 1.537 121.488 119.950 0.002 0.000 2.598 6 F HA 0.542 5.069 4.527 -0.000 0.000 0.327 6 F C -0.094 175.719 175.800 0.023 0.000 1.057 6 F CA -0.950 57.059 58.000 0.015 0.000 0.957 6 F CB 1.408 40.425 39.000 0.028 0.000 1.278 6 F HN 0.492 nan 8.300 nan 0.000 0.484 7 D N -0.133 120.407 120.400 0.233 0.000 2.646 7 D HA 0.219 4.859 4.640 -0.000 0.000 0.245 7 D C -1.967 174.437 176.300 0.172 0.000 1.099 7 D CA -0.418 53.673 54.000 0.153 0.000 0.849 7 D CB 2.520 43.361 40.800 0.068 0.000 1.448 7 D HN 0.637 nan 8.370 nan 0.000 0.489 8 Y N 2.575 122.891 120.300 0.028 0.000 2.388 8 Y HA 0.381 4.931 4.550 -0.000 0.000 0.328 8 Y C -1.225 174.673 175.900 -0.003 0.000 0.963 8 Y CA -0.714 57.389 58.100 0.004 0.000 1.240 8 Y CB 0.898 39.357 38.460 -0.002 0.000 1.118 8 Y HN 0.327 nan 8.280 nan 0.000 0.484 9 L N 7.390 128.514 121.223 -0.165 0.000 2.329 9 L HA 0.871 5.211 4.340 -0.000 0.000 0.279 9 L C -1.023 175.728 176.870 -0.199 0.000 1.014 9 L CA -1.359 53.428 54.840 -0.088 0.000 0.814 9 L CB 1.771 43.813 42.059 -0.029 0.000 1.257 9 L HN 0.438 nan 8.230 nan 0.000 0.424 10 V N 3.254 123.128 119.914 -0.067 0.000 2.950 10 V HA 0.424 4.544 4.120 -0.000 0.000 0.295 10 V C -2.506 173.589 176.094 0.002 0.000 1.297 10 V CA -1.370 60.892 62.300 -0.064 0.000 0.962 10 V CB 2.768 34.563 31.823 -0.046 0.000 1.081 10 V HN 0.563 nan 8.190 nan 0.000 0.432 11 P HA 0.030 nan 4.420 nan 0.000 0.265 11 P C 0.580 177.887 177.300 0.012 0.000 1.167 11 P CA 0.715 63.816 63.100 0.002 0.000 0.760 11 P CB 0.424 32.119 31.700 -0.009 0.000 0.783 12 N N 2.342 121.052 118.700 0.016 0.000 2.036 12 N HA -0.119 4.621 4.740 -0.000 0.000 0.195 12 N C -0.068 175.422 175.510 -0.032 0.000 1.037 12 N CA 1.392 54.448 53.050 0.009 0.000 0.855 12 N CB -0.080 38.419 38.487 0.021 0.000 1.033 12 N HN 0.167 nan 8.380 nan 0.000 0.423 13 V N 0.830 120.711 119.914 -0.054 0.000 2.487 13 V HA 0.412 4.532 4.120 -0.000 0.000 0.298 13 V C -1.273 174.712 176.094 -0.181 0.000 1.028 13 V CA -0.877 61.330 62.300 -0.155 0.000 0.860 13 V CB 1.615 33.362 31.823 -0.127 0.000 0.991 13 V HN 0.201 nan 8.190 nan 0.000 0.427 14 N N 4.315 122.827 118.700 -0.313 0.000 2.576 14 N HA 0.608 5.348 4.740 -0.000 0.000 0.269 14 N C -1.211 174.059 175.510 -0.400 0.000 1.058 14 N CA -0.309 52.637 53.050 -0.173 0.000 0.860 14 N CB 1.222 39.742 38.487 0.055 0.000 1.249 14 N HN 0.474 nan 8.380 nan 0.000 0.525 15 F N 2.364 122.265 119.950 -0.083 0.000 2.397 15 F HA 0.673 5.200 4.527 -0.000 0.000 0.331 15 F C 0.167 175.919 175.800 -0.079 0.000 1.090 15 F CA -0.660 57.203 58.000 -0.229 0.000 1.065 15 F CB 0.725 39.649 39.000 -0.126 0.000 1.184 15 F HN 0.310 nan 8.300 nan 0.000 0.499 16 F N -0.727 119.362 119.950 0.232 0.000 2.741 16 F HA 0.865 5.392 4.527 -0.000 0.000 0.311 16 F C -0.294 175.643 175.800 0.228 0.000 1.149 16 F CA -1.258 56.869 58.000 0.212 0.000 0.930 16 F CB 1.300 40.424 39.000 0.208 0.000 1.312 16 F HN 0.866 nan 8.300 nan 0.000 0.450 17 G N 0.249 109.406 108.800 0.595 0.000 2.423 17 G HA2 0.254 4.214 3.960 -0.000 0.000 0.684 17 G HA3 0.254 4.214 3.960 -0.000 0.000 0.684 17 G C -3.532 171.509 174.900 0.236 0.000 1.309 17 G CA -0.909 44.470 45.100 0.465 0.000 0.950 17 G HN 0.589 nan 8.290 nan 0.000 0.587 18 P HA 0.173 nan 4.420 nan 0.000 0.265 18 P C 0.575 177.913 177.300 0.064 0.000 1.193 18 P CA 0.795 63.946 63.100 0.084 0.000 0.765 18 P CB 0.518 32.252 31.700 0.056 0.000 0.823 19 N N 1.418 120.148 118.700 0.050 0.000 2.753 19 N HA -0.254 4.486 4.740 -0.000 0.000 0.251 19 N C 0.900 176.392 175.510 -0.030 0.000 1.097 19 N CA 1.100 54.163 53.050 0.023 0.000 0.786 19 N CB -1.520 36.978 38.487 0.018 0.000 1.137 19 N HN 0.477 nan 8.380 nan 0.000 0.566 20 A N -0.485 122.341 122.820 0.009 0.000 2.172 20 A HA 0.009 4.329 4.320 -0.000 0.000 0.216 20 A C 2.033 179.566 177.584 -0.085 0.000 1.154 20 A CA 1.119 53.141 52.037 -0.024 0.000 0.701 20 A CB -0.275 18.783 19.000 0.096 0.000 0.789 20 A HN 0.433 nan 8.150 nan 0.000 0.465 21 I N 0.663 121.205 120.570 -0.047 0.000 2.916 21 I HA -0.138 4.032 4.170 -0.000 0.000 0.267 21 I C 2.245 178.213 176.117 -0.249 0.000 1.263 21 I CA 1.458 62.734 61.300 -0.040 0.000 1.471 21 I CB -0.177 37.876 38.000 0.088 0.000 1.089 21 I HN 0.372 nan 8.210 nan 0.000 0.468 22 S N -0.577 114.818 115.700 -0.509 0.000 2.603 22 S HA -0.020 4.450 4.470 -0.000 0.000 0.229 22 S C 1.294 175.454 174.600 -0.733 0.000 0.972 22 S CA 0.616 58.134 58.200 -1.136 0.000 0.935 22 S CB -0.850 61.840 63.200 -0.851 0.000 0.769 22 S HN 0.369 nan 8.310 nan 0.000 0.536 23 V N -1.601 118.024 119.914 -0.481 0.000 3.253 23 V HA 0.351 4.471 4.120 -0.000 0.000 0.320 23 V C 1.560 177.508 176.094 -0.243 0.000 1.442 23 V CA 0.083 62.128 62.300 -0.424 0.000 1.097 23 V CB -0.644 30.737 31.823 -0.736 0.000 1.008 23 V HN 0.305 nan 8.190 nan 0.000 0.463 24 V N 0.132 119.967 119.914 -0.132 0.000 2.237 24 V HA 0.001 4.121 4.120 -0.000 0.000 0.245 24 V C 2.663 178.757 176.094 -0.001 0.000 1.046 24 V CA 2.651 64.940 62.300 -0.017 0.000 1.007 24 V CB -1.890 29.964 31.823 0.051 0.000 0.638 24 V HN 0.488 nan 8.190 nan 0.000 0.445 25 G N -0.657 108.152 108.800 0.016 0.000 2.418 25 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 25 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 25 G C 1.562 176.458 174.900 -0.007 0.000 1.158 25 G CA 0.938 46.050 45.100 0.020 0.000 0.771 25 G HN 0.629 nan 8.290 nan 0.000 0.545 26 E N -0.152 120.023 120.200 -0.042 0.000 2.085 26 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 26 E C 2.706 179.290 176.600 -0.027 0.000 0.994 26 E CA 0.613 56.983 56.400 -0.051 0.000 0.801 26 E CB 0.008 29.643 29.700 -0.107 0.000 0.743 26 E HN 0.109 nan 8.360 nan 0.000 0.453 27 R N 0.012 120.496 120.500 -0.025 0.000 2.115 27 R HA -0.065 4.275 4.340 -0.000 0.000 0.230 27 R C 2.359 178.682 176.300 0.038 0.000 1.111 27 R CA 0.804 56.924 56.100 0.032 0.000 0.976 27 R CB -1.035 29.310 30.300 0.076 0.000 0.870 27 R HN 0.358 nan 8.270 nan 0.000 0.445 28 C N 0.721 120.038 119.300 0.029 0.000 2.419 28 C HA -0.068 4.392 4.460 -0.000 0.000 0.281 28 C C 2.553 177.557 174.990 0.024 0.000 1.336 28 C CA 0.548 59.585 59.018 0.032 0.000 1.770 28 C CB -0.703 27.055 27.740 0.031 0.000 1.929 28 C HN 0.514 nan 8.230 nan 0.000 0.509 29 Q N 0.326 120.136 119.800 0.016 0.000 2.119 29 Q HA -0.079 4.261 4.340 -0.000 0.000 0.201 29 Q C 2.054 178.064 176.000 0.017 0.000 0.972 29 Q CA 1.193 57.003 55.803 0.012 0.000 0.847 29 Q CB -0.191 28.550 28.738 0.005 0.000 0.903 29 Q HN 0.661 nan 8.270 nan 0.000 0.433 30 L N 0.018 121.255 121.223 0.023 0.000 2.217 30 L HA -0.103 4.237 4.340 -0.000 0.000 0.211 30 L C 1.786 178.674 176.870 0.030 0.000 1.107 30 L CA 0.635 55.492 54.840 0.028 0.000 0.783 30 L CB -0.056 42.026 42.059 0.039 0.000 0.919 30 L HN 0.176 nan 8.230 nan 0.000 0.442 31 L N -0.275 120.968 121.223 0.033 0.000 2.591 31 L HA 0.202 4.542 4.340 -0.000 0.000 0.228 31 L C 1.338 178.224 176.870 0.028 0.000 1.133 31 L CA 0.358 55.218 54.840 0.033 0.000 0.880 31 L CB -0.313 41.770 42.059 0.040 0.000 1.033 31 L HN 0.399 nan 8.230 nan 0.000 0.450 32 G N 0.286 109.100 108.800 0.022 0.000 2.176 32 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.252 32 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.252 32 G C 0.528 175.438 174.900 0.016 0.000 1.024 32 G CA -0.022 45.088 45.100 0.017 0.000 0.755 32 G HN 0.509 nan 8.290 nan 0.000 0.507 33 G N -0.038 108.774 108.800 0.019 0.000 2.444 33 G HA2 0.498 4.458 3.960 -0.000 0.000 0.303 33 G HA3 0.498 4.458 3.960 -0.000 0.000 0.303 33 G C 0.993 175.896 174.900 0.004 0.000 1.032 33 G CA 0.126 45.237 45.100 0.018 0.000 1.137 33 G HN 0.285 nan 8.290 nan 0.000 0.430 34 K N 1.774 122.170 120.400 -0.008 0.000 1.991 34 K HA 0.007 4.327 4.320 -0.000 0.000 0.207 34 K C 0.926 177.510 176.600 -0.027 0.000 1.045 34 K CA 0.955 57.231 56.287 -0.018 0.000 0.937 34 K CB 0.121 32.607 32.500 -0.024 0.000 0.720 34 K HN 0.442 nan 8.250 nan 0.000 0.438 35 K N 0.113 120.485 120.400 -0.048 0.000 2.324 35 K HA 0.436 4.756 4.320 -0.000 0.000 0.253 35 K C -1.671 174.887 176.600 -0.070 0.000 0.932 35 K CA -0.406 55.842 56.287 -0.064 0.000 0.799 35 K CB 2.079 34.521 32.500 -0.097 0.000 1.154 35 K HN 0.065 nan 8.250 nan 0.000 0.425 36 A N 3.526 126.324 122.820 -0.037 0.000 2.324 36 A HA 0.539 4.859 4.320 -0.000 0.000 0.330 36 A C -1.410 176.179 177.584 0.007 0.000 1.165 36 A CA -0.756 51.282 52.037 0.002 0.000 0.813 36 A CB 0.908 19.930 19.000 0.036 0.000 1.197 36 A HN 0.650 nan 8.150 nan 0.000 0.484 37 L N 2.876 124.138 121.223 0.065 0.000 2.282 37 L HA 0.481 4.821 4.340 -0.000 0.000 0.288 37 L C -0.951 176.012 176.870 0.155 0.000 1.033 37 L CA -0.457 54.458 54.840 0.125 0.000 0.807 37 L CB 1.110 43.320 42.059 0.252 0.000 1.209 37 L HN 0.570 nan 8.230 nan 0.000 0.423 38 L N 7.194 128.506 121.223 0.148 0.000 2.259 38 L HA 0.390 4.730 4.340 -0.000 0.000 0.288 38 L C -0.745 176.235 176.870 0.184 0.000 1.051 38 L CA -0.255 54.672 54.840 0.144 0.000 0.824 38 L CB 1.302 43.425 42.059 0.107 0.000 1.206 38 L HN 0.413 nan 8.230 nan 0.000 0.429 39 V N 4.382 124.409 119.914 0.188 0.000 2.406 39 V HA 0.575 4.695 4.120 -0.000 0.000 0.272 39 V C 0.434 176.597 176.094 0.114 0.000 1.043 39 V CA -0.231 62.197 62.300 0.212 0.000 0.915 39 V CB 1.284 33.236 31.823 0.216 0.000 0.988 39 V HN 0.870 nan 8.190 nan 0.000 0.466 40 T N 2.513 117.099 114.554 0.052 0.000 2.821 40 T HA 0.309 4.659 4.350 -0.000 0.000 0.306 40 T C -1.183 173.471 174.700 -0.076 0.000 1.313 40 T CA -0.648 61.444 62.100 -0.014 0.000 1.012 40 T CB 1.883 70.750 68.868 -0.001 0.000 1.298 40 T HN 0.650 nan 8.240 nan 0.000 0.502 41 D N 1.702 122.060 120.400 -0.069 0.000 2.360 41 D HA 0.251 4.891 4.640 -0.000 0.000 0.242 41 D C 1.000 177.249 176.300 -0.085 0.000 1.184 41 D CA -0.436 53.516 54.000 -0.079 0.000 0.930 41 D CB 0.926 41.692 40.800 -0.057 0.000 1.161 41 D HN 0.372 nan 8.370 nan 0.000 0.447 42 K N 0.699 121.048 120.400 -0.086 0.000 2.155 42 K HA -0.033 4.287 4.320 -0.000 0.000 0.203 42 K C 1.808 178.380 176.600 -0.047 0.000 1.052 42 K CA 0.540 56.782 56.287 -0.075 0.000 0.948 42 K CB -0.424 32.033 32.500 -0.072 0.000 0.728 42 K HN 0.543 nan 8.250 nan 0.000 0.448 43 G N 0.825 109.602 108.800 -0.037 0.000 2.443 43 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.219 43 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.219 43 G C 1.575 176.463 174.900 -0.020 0.000 1.131 43 G CA 0.279 45.364 45.100 -0.024 0.000 0.775 43 G HN 0.160 nan 8.290 nan 0.000 0.547 44 L N -0.454 120.755 121.223 -0.023 0.000 2.209 44 L HA 0.230 4.570 4.340 -0.000 0.000 0.207 44 L C 1.907 178.769 176.870 -0.012 0.000 1.094 44 L CA -0.144 54.687 54.840 -0.014 0.000 0.790 44 L CB -0.172 41.879 42.059 -0.014 0.000 0.932 44 L HN 0.090 nan 8.230 nan 0.000 0.447 49 D N -2.086 118.312 120.400 -0.003 0.000 2.712 49 D HA 0.160 4.800 4.640 -0.000 0.000 0.181 49 D C 0.868 177.166 176.300 -0.003 0.000 1.434 49 D CA 0.783 54.781 54.000 -0.003 0.000 1.446 49 D CB 1.150 41.949 40.800 -0.001 0.000 1.609 49 D HN 0.147 nan 8.370 nan 0.000 0.340 50 G N 0.584 109.385 108.800 0.002 0.000 3.829 50 G HA2 0.364 4.324 3.960 -0.000 0.000 0.226 50 G HA3 0.364 4.324 3.960 -0.000 0.000 0.226 50 G C 0.303 175.212 174.900 0.016 0.000 1.243 50 G CA 0.550 45.652 45.100 0.003 0.000 1.211 50 G HN 0.599 nan 8.290 nan 0.000 0.641 51 A N -0.275 122.558 122.820 0.021 0.000 1.970 51 A HA 0.541 4.861 4.320 -0.000 0.000 0.204 51 A C 2.292 179.904 177.584 0.047 0.000 1.325 51 A CA 1.865 53.923 52.037 0.034 0.000 0.767 51 A CB -0.327 18.690 19.000 0.028 0.000 0.949 51 A HN 1.314 nan 8.150 nan 0.000 0.481 52 V N -2.324 117.613 119.914 0.038 0.000 3.129 52 V HA -0.011 4.109 4.120 -0.000 0.000 0.259 52 V C 1.261 177.385 176.094 0.049 0.000 1.116 52 V CA 1.695 64.023 62.300 0.046 0.000 1.127 52 V CB -0.568 31.275 31.823 0.033 0.000 0.742 52 V HN 0.333 nan 8.190 nan 0.000 0.474 53 D N 0.945 121.367 120.400 0.036 0.000 2.149 53 D HA -0.080 4.560 4.640 -0.000 0.000 0.201 53 D C 2.026 178.353 176.300 0.044 0.000 0.972 53 D CA 1.021 55.038 54.000 0.029 0.000 0.835 53 D CB 0.016 40.820 40.800 0.006 0.000 0.966 53 D HN 0.380 nan 8.370 nan 0.000 0.476 54 K N 0.332 120.767 120.400 0.059 0.000 2.097 54 K HA -0.063 4.257 4.320 -0.000 0.000 0.205 54 K C 2.068 178.776 176.600 0.181 0.000 1.050 54 K CA 0.666 57.012 56.287 0.097 0.000 0.938 54 K CB -0.836 31.733 32.500 0.116 0.000 0.718 54 K HN 0.100 nan 8.250 nan 0.000 0.442 55 T N 0.847 115.495 114.554 0.156 0.000 3.055 55 T HA -0.025 4.325 4.350 -0.000 0.000 0.265 55 T C 1.685 176.464 174.700 0.131 0.000 1.111 55 T CA 0.297 62.498 62.100 0.169 0.000 1.118 55 T CB 0.039 68.986 68.868 0.131 0.000 0.909 55 T HN -0.096 nan 8.240 nan 0.000 0.501 56 L N 0.717 121.999 121.223 0.097 0.000 2.109 56 L HA 0.106 4.446 4.340 -0.000 0.000 0.207 56 L C 2.214 179.114 176.870 0.050 0.000 1.086 56 L CA 1.731 56.611 54.840 0.067 0.000 0.760 56 L CB -0.975 41.115 42.059 0.052 0.000 0.910 56 L HN 0.457 nan 8.230 nan 0.000 0.437 57 H N -1.623 117.404 119.070 -0.071 0.000 2.299 57 H HA -0.197 4.359 4.556 -0.000 0.000 0.302 57 H C 1.988 177.191 175.328 -0.209 0.000 1.078 57 H CA 2.066 57.996 56.048 -0.195 0.000 1.323 57 H CB -0.265 29.285 29.762 -0.353 0.000 1.381 57 H HN 0.367 nan 8.280 nan 0.000 0.498 58 Y N -1.075 119.160 120.300 -0.109 0.000 2.457 58 Y HA -0.032 4.518 4.550 -0.000 0.000 0.292 58 Y C 2.250 178.081 175.900 -0.115 0.000 1.125 58 Y CA 0.273 58.276 58.100 -0.162 0.000 1.254 58 Y CB 0.076 38.505 38.460 -0.050 0.000 1.012 58 Y HN 0.209 nan 8.280 nan 0.000 0.555 59 L N -0.015 121.245 121.223 0.063 0.000 2.109 59 L HA -0.106 4.234 4.340 -0.000 0.000 0.207 59 L C 2.150 179.014 176.870 -0.010 0.000 1.086 59 L CA 1.565 56.425 54.840 0.034 0.000 0.760 59 L CB -0.247 41.840 42.059 0.047 0.000 0.910 59 L HN 0.025 nan 8.230 nan 0.000 0.437 60 R N -1.071 119.402 120.500 -0.046 0.000 2.119 60 R HA -0.099 4.240 4.340 -0.000 0.000 0.222 60 R C 2.104 178.354 176.300 -0.083 0.000 1.088 60 R CA 0.860 56.925 56.100 -0.058 0.000 0.984 60 R CB -0.206 30.058 30.300 -0.060 0.000 0.884 60 R HN 0.377 nan 8.270 nan 0.000 0.447 61 E N 0.797 120.914 120.200 -0.139 0.000 2.150 61 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 61 E C 1.595 178.162 176.600 -0.054 0.000 0.985 61 E CA 1.089 57.411 56.400 -0.130 0.000 0.814 61 E CB 0.083 29.661 29.700 -0.204 0.000 0.752 61 E HN 0.346 nan 8.360 nan 0.000 0.466 62 A N -0.175 122.627 122.820 -0.029 0.000 2.119 62 A HA 0.141 4.461 4.320 -0.000 0.000 0.216 62 A C 1.731 179.307 177.584 -0.014 0.000 1.152 62 A CA 1.274 53.303 52.037 -0.013 0.000 0.708 62 A CB -0.126 18.873 19.000 -0.002 0.000 0.805 62 A HN 0.443 nan 8.150 nan 0.000 0.460 63 G N -1.794 106.995 108.800 -0.020 0.000 2.184 63 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.206 63 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.206 63 G C -0.057 174.835 174.900 -0.013 0.000 0.995 63 G CA -0.002 45.089 45.100 -0.017 0.000 0.651 63 G HN 0.322 nan 8.290 nan 0.000 0.511 64 I N 2.020 122.584 120.570 -0.010 0.000 2.395 64 I HA 0.364 4.534 4.170 -0.000 0.000 0.289 64 I C 0.675 176.787 176.117 -0.008 0.000 1.023 64 I CA -0.240 61.056 61.300 -0.007 0.000 1.350 64 I CB 1.035 39.037 38.000 0.003 0.000 1.409 64 I HN 0.165 nan 8.210 nan 0.000 0.507 65 E N 4.435 124.628 120.200 -0.013 0.000 2.313 65 E HA 0.458 4.808 4.350 -0.000 0.000 0.272 65 E C -0.976 175.618 176.600 -0.010 0.000 1.038 65 E CA -0.591 55.801 56.400 -0.013 0.000 0.863 65 E CB 2.178 31.866 29.700 -0.019 0.000 1.060 65 E HN 0.351 nan 8.360 nan 0.000 0.402 66 V N 1.522 121.436 119.914 -0.001 0.000 2.540 66 V HA 0.667 4.787 4.120 -0.000 0.000 0.302 66 V C -1.191 174.912 176.094 0.015 0.000 1.035 66 V CA -0.484 61.823 62.300 0.012 0.000 0.873 66 V CB 1.441 33.280 31.823 0.027 0.000 0.992 66 V HN 0.747 nan 8.190 nan 0.000 0.428 67 A N 7.238 130.070 122.820 0.019 0.000 2.276 67 A HA 0.809 5.129 4.320 -0.000 0.000 0.316 67 A C -0.533 177.100 177.584 0.083 0.000 1.229 67 A CA -0.590 51.467 52.037 0.033 0.000 0.851 67 A CB 0.596 19.596 19.000 0.001 0.000 1.165 67 A HN 1.162 nan 8.150 nan 0.000 0.513 68 I N 0.324 120.951 120.570 0.094 0.000 2.342 68 I HA 0.678 4.848 4.170 -0.000 0.000 0.291 68 I C -0.633 175.610 176.117 0.210 0.000 1.010 68 I CA -0.436 60.936 61.300 0.121 0.000 1.308 68 I CB 0.467 38.510 38.000 0.072 0.000 1.400 68 I HN 0.417 nan 8.210 nan 0.000 0.488 69 F N 6.216 126.192 119.950 0.043 0.000 2.547 69 F HA 0.561 5.088 4.527 -0.000 0.000 0.316 69 F C -0.596 175.225 175.800 0.036 0.000 1.121 69 F CA -0.896 57.131 58.000 0.044 0.000 0.911 69 F CB 1.924 40.961 39.000 0.060 0.000 1.179 69 F HN 0.719 nan 8.300 nan 0.000 0.443 70 D N 1.308 121.259 120.400 -0.748 0.000 2.516 70 D HA 0.180 4.820 4.640 -0.000 0.000 0.241 70 D C 0.965 176.902 176.300 -0.605 0.000 1.246 70 D CA 0.055 53.747 54.000 -0.513 0.000 0.808 70 D CB 0.029 40.692 40.800 -0.227 0.000 1.147 70 D HN 0.659 nan 8.370 nan 0.000 0.527 71 G N 0.948 109.137 108.800 -1.019 0.000 3.401 71 G HA2 0.408 4.368 3.960 -0.000 0.000 0.251 71 G HA3 0.408 4.368 3.960 -0.000 0.000 0.251 71 G C -0.286 174.414 174.900 -0.334 0.000 0.960 71 G CA -0.250 44.537 45.100 -0.521 0.000 1.900 71 G HN 0.134 nan 8.290 nan 0.000 0.645 72 V N 1.033 120.790 119.914 -0.261 0.000 2.334 72 V HA 0.259 4.379 4.120 -0.000 0.000 0.281 72 V C 0.063 176.123 176.094 -0.057 0.000 1.016 72 V CA -0.934 61.311 62.300 -0.091 0.000 0.832 72 V CB 1.388 33.173 31.823 -0.063 0.000 0.999 72 V HN 0.515 nan 8.190 nan 0.000 0.439 73 E N 6.225 126.414 120.200 -0.019 0.000 2.349 73 E HA 0.307 4.657 4.350 -0.000 0.000 0.265 73 E C -2.372 174.221 176.600 -0.010 0.000 1.064 73 E CA -1.837 54.555 56.400 -0.013 0.000 0.886 73 E CB 0.869 30.571 29.700 0.004 0.000 1.036 73 E HN 0.447 nan 8.360 nan 0.000 0.413 74 P HA -0.037 nan 4.420 nan 0.000 0.267 74 P C -1.147 176.155 177.300 0.003 0.000 1.209 74 P CA 0.196 63.295 63.100 -0.001 0.000 0.763 74 P CB 0.027 31.731 31.700 0.007 0.000 0.816 75 N N 1.003 119.701 118.700 -0.004 0.000 2.411 75 N HA -0.107 4.633 4.740 -0.000 0.000 0.286 75 N C -2.638 172.861 175.510 -0.018 0.000 1.382 75 N CA -0.275 52.767 53.050 -0.014 0.000 0.630 75 N CB -1.394 37.093 38.487 -0.000 0.000 0.904 75 N HN 0.362 nan 8.380 nan 0.000 0.516 76 P HA 0.073 nan 4.420 nan 0.000 0.268 76 P C -0.324 176.966 177.300 -0.017 0.000 1.204 76 P CA 0.208 63.298 63.100 -0.016 0.000 0.768 76 P CB 0.710 32.396 31.700 -0.024 0.000 0.842 77 K N 2.552 122.966 120.400 0.024 0.000 2.106 77 K HA 0.141 4.461 4.320 -0.000 0.000 0.246 77 K C 1.113 177.758 176.600 0.076 0.000 0.987 77 K CA -0.435 55.880 56.287 0.047 0.000 0.904 77 K CB 0.820 33.356 32.500 0.060 0.000 1.071 77 K HN 0.470 nan 8.250 nan 0.000 0.453 78 D N -0.107 120.362 120.400 0.115 0.000 2.219 78 D HA -0.141 4.499 4.640 -0.000 0.000 0.205 78 D C 1.056 177.422 176.300 0.110 0.000 0.970 78 D CA 1.374 55.462 54.000 0.146 0.000 0.851 78 D CB -0.359 40.560 40.800 0.199 0.000 0.943 78 D HN 0.608 nan 8.370 nan 0.000 0.488 79 T N -1.465 113.150 114.554 0.101 0.000 2.995 79 T HA -0.057 4.293 4.350 -0.000 0.000 0.269 79 T C 1.545 176.319 174.700 0.124 0.000 1.091 79 T CA 0.813 62.971 62.100 0.096 0.000 1.128 79 T CB -0.705 68.214 68.868 0.086 0.000 0.891 79 T HN 0.244 nan 8.240 nan 0.000 0.492 80 N N 0.726 119.509 118.700 0.138 0.000 2.494 80 N HA 0.090 4.830 4.740 -0.000 0.000 0.182 80 N C 1.199 176.835 175.510 0.209 0.000 1.076 80 N CA 0.268 53.450 53.050 0.220 0.000 0.908 80 N CB 0.118 38.706 38.487 0.168 0.000 0.967 80 N HN 0.248 nan 8.380 nan 0.000 0.449 81 V N 0.023 119.998 119.914 0.101 0.000 3.379 81 V HA 0.062 4.182 4.120 -0.000 0.000 0.249 81 V C 2.084 178.167 176.094 -0.019 0.000 1.184 81 V CA 0.426 62.742 62.300 0.026 0.000 1.106 81 V CB -0.067 31.779 31.823 0.040 0.000 0.826 81 V HN 0.146 nan 8.190 nan 0.000 0.465 82 R N 0.719 121.233 120.500 0.024 0.000 2.075 82 R HA -0.157 4.182 4.340 -0.000 0.000 0.232 82 R C 1.724 178.015 176.300 -0.015 0.000 1.126 82 R CA 1.922 58.030 56.100 0.014 0.000 0.963 82 R CB -0.079 30.247 30.300 0.044 0.000 0.858 82 R HN 0.465 nan 8.270 nan 0.000 0.435 83 D N -1.183 119.217 120.400 -0.000 0.000 2.289 83 D HA -0.018 4.621 4.640 -0.000 0.000 0.207 83 D C 1.558 177.689 176.300 -0.282 0.000 0.966 83 D CA 1.098 55.088 54.000 -0.017 0.000 0.868 83 D CB -0.035 40.858 40.800 0.155 0.000 0.943 83 D HN 0.461 nan 8.370 nan 0.000 0.514 84 G N 0.687 109.180 108.800 -0.513 0.000 2.453 84 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.215 84 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.215 84 G C 1.529 176.201 174.900 -0.379 0.000 1.147 84 G CA 0.010 44.559 45.100 -0.920 0.000 0.802 84 G HN 0.204 nan 8.290 nan 0.000 0.535 85 L N 1.119 122.219 121.223 -0.205 0.000 2.217 85 L HA 0.343 4.683 4.340 -0.000 0.000 0.211 85 L C 2.888 179.747 176.870 -0.019 0.000 1.107 85 L CA 1.599 56.383 54.840 -0.092 0.000 0.783 85 L CB -0.293 41.717 42.059 -0.081 0.000 0.919 85 L HN 0.186 nan 8.230 nan 0.000 0.442 86 A N -1.254 121.534 122.820 -0.053 0.000 1.930 86 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 86 A C 2.174 179.754 177.584 -0.007 0.000 1.175 86 A CA 1.809 53.837 52.037 -0.017 0.000 0.627 86 A CB -0.821 18.171 19.000 -0.014 0.000 0.815 86 A HN 0.263 nan 8.150 nan 0.000 0.443 87 V N -1.458 118.424 119.914 -0.052 0.000 2.255 87 V HA -0.185 3.935 4.120 -0.000 0.000 0.243 87 V C 2.189 178.301 176.094 0.029 0.000 1.038 87 V CA 1.861 64.148 62.300 -0.022 0.000 1.008 87 V CB -1.096 30.685 31.823 -0.071 0.000 0.645 87 V HN 0.577 nan 8.190 nan 0.000 0.449 88 F N 1.177 121.062 119.950 -0.108 0.000 2.106 88 F HA -0.320 4.207 4.527 -0.000 0.000 0.299 88 F C 2.560 178.336 175.800 -0.040 0.000 1.082 88 F CA 2.178 60.138 58.000 -0.067 0.000 1.244 88 F CB -0.093 38.860 39.000 -0.078 0.000 0.997 88 F HN 0.026 nan 8.300 nan 0.000 0.486 89 R N -1.103 119.477 120.500 0.134 0.000 2.189 89 R HA 0.050 4.390 4.340 -0.000 0.000 0.203 89 R C 2.266 178.566 176.300 -0.000 0.000 1.012 89 R CA 0.543 56.683 56.100 0.066 0.000 1.015 89 R CB -0.247 30.117 30.300 0.106 0.000 0.938 89 R HN 0.233 nan 8.270 nan 0.000 0.472 90 R N 1.046 121.546 120.500 0.001 0.000 2.153 90 R HA -0.046 4.294 4.340 -0.000 0.000 0.218 90 R C 1.061 177.345 176.300 -0.027 0.000 1.072 90 R CA 1.017 57.113 56.100 -0.007 0.000 0.990 90 R CB 0.371 30.674 30.300 0.006 0.000 0.889 90 R HN 0.117 nan 8.270 nan 0.000 0.452 91 E N 0.187 120.354 120.200 -0.055 0.000 2.476 91 E HA -0.005 4.345 4.350 -0.000 0.000 0.199 91 E C -0.456 176.070 176.600 -0.123 0.000 1.021 91 E CA 0.055 56.410 56.400 -0.075 0.000 0.907 91 E CB 0.563 30.220 29.700 -0.072 0.000 0.974 91 E HN 0.261 nan 8.360 nan 0.000 0.489 92 Q N 0.143 119.847 119.800 -0.159 0.000 2.438 92 Q HA -0.153 4.186 4.340 -0.000 0.000 0.356 92 Q C -0.998 174.818 176.000 -0.307 0.000 1.438 92 Q CA 0.116 55.803 55.803 -0.193 0.000 0.973 92 Q CB -1.823 26.852 28.738 -0.106 0.000 1.151 92 Q HN 0.261 nan 8.270 nan 0.000 0.328 93 C N 0.775 119.698 119.300 -0.628 0.000 2.365 93 C HA 0.374 4.834 4.460 -0.000 0.000 0.349 93 C C 1.421 176.036 174.990 -0.625 0.000 1.191 93 C CA -0.490 58.068 59.018 -0.766 0.000 2.114 93 C CB 1.441 28.459 27.740 -1.204 0.000 2.367 93 C HN 0.793 nan 8.230 nan 0.000 0.530 94 D N -0.166 120.081 120.400 -0.254 0.000 2.482 94 D HA 0.264 4.904 4.640 -0.000 0.000 0.251 94 D C -0.213 176.150 176.300 0.106 0.000 1.073 94 D CA 0.424 54.410 54.000 -0.023 0.000 0.892 94 D CB 0.595 41.382 40.800 -0.021 0.000 1.202 94 D HN 0.567 nan 8.370 nan 0.000 0.496 95 I N 1.379 121.996 120.570 0.079 0.000 2.545 95 I HA 0.340 4.510 4.170 -0.000 0.000 0.292 95 I C -1.106 175.115 176.117 0.174 0.000 1.040 95 I CA -0.789 60.585 61.300 0.123 0.000 1.068 95 I CB 2.304 40.345 38.000 0.069 0.000 1.251 95 I HN -0.231 nan 8.210 nan 0.000 0.424 96 I N 7.692 128.373 120.570 0.185 0.000 2.330 96 I HA 0.312 4.482 4.170 -0.000 0.000 0.289 96 I C -0.757 175.438 176.117 0.130 0.000 1.001 96 I CA -0.737 60.675 61.300 0.186 0.000 1.193 96 I CB 1.455 39.547 38.000 0.153 0.000 1.345 96 I HN 0.154 nan 8.210 nan 0.000 0.461 97 V N 4.894 124.888 119.914 0.133 0.000 2.293 97 V HA 0.237 4.357 4.120 -0.000 0.000 0.275 97 V C 0.403 176.585 176.094 0.147 0.000 1.021 97 V CA -0.604 61.770 62.300 0.123 0.000 0.815 97 V CB 1.090 32.977 31.823 0.107 0.000 1.025 97 V HN 0.823 nan 8.190 nan 0.000 0.448 98 T N 2.233 116.890 114.554 0.171 0.000 2.762 98 T HA 0.607 4.957 4.350 -0.000 0.000 0.303 98 T C -0.481 174.393 174.700 0.290 0.000 0.977 98 T CA -0.505 61.738 62.100 0.238 0.000 0.961 98 T CB 1.327 70.394 68.868 0.331 0.000 0.944 98 T HN 0.333 nan 8.240 nan 0.000 0.481 99 V N 3.935 123.953 119.914 0.174 0.000 2.547 99 V HA 0.880 5.000 4.120 -0.000 0.000 0.299 99 V C 0.634 176.726 176.094 -0.004 0.000 1.040 99 V CA 1.133 63.517 62.300 0.141 0.000 0.913 99 V CB 0.995 32.884 31.823 0.110 0.000 0.992 99 V HN 1.504 nan 8.190 nan 0.000 0.449 100 G N 3.990 112.760 108.800 -0.049 0.000 2.270 100 G HA2 0.320 4.280 3.960 -0.000 0.000 0.268 100 G HA3 0.320 4.280 3.960 -0.000 0.000 0.268 100 G C 0.090 174.847 174.900 -0.239 0.000 1.312 100 G CA 0.035 45.049 45.100 -0.142 0.000 1.050 100 G HN 1.308 nan 8.290 nan 0.000 0.474 101 G N -1.035 107.644 108.800 -0.203 0.000 2.829 101 G HA2 0.570 4.530 3.960 -0.000 0.000 0.173 101 G HA3 0.570 4.530 3.960 -0.000 0.000 0.173 101 G C 1.542 176.328 174.900 -0.190 0.000 1.476 101 G CA 0.934 45.961 45.100 -0.122 0.000 1.072 101 G HN 1.818 nan 8.290 nan 0.000 0.577 102 G N -0.304 108.478 108.800 -0.030 0.000 2.418 102 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.217 102 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.217 102 G C 2.059 176.944 174.900 -0.024 0.000 1.158 102 G CA 1.670 46.783 45.100 0.022 0.000 0.771 102 G HN 0.488 nan 8.290 nan 0.000 0.545 103 S N 1.791 117.458 115.700 -0.055 0.000 2.354 103 S HA -0.095 4.375 4.470 -0.000 0.000 0.219 103 S C 0.166 174.738 174.600 -0.048 0.000 1.035 103 S CA 1.774 59.947 58.200 -0.045 0.000 1.037 103 S CB -0.967 62.209 63.200 -0.040 0.000 0.956 103 S HN 0.322 nan 8.310 nan 0.000 0.428 104 P HA -0.025 nan 4.420 nan 0.000 0.221 104 P C 0.732 178.042 177.300 0.018 0.000 1.150 104 P CA 1.147 64.212 63.100 -0.059 0.000 0.800 104 P CB -0.104 31.526 31.700 -0.117 0.000 0.787 105 H N -0.727 118.367 119.070 0.040 0.000 2.299 105 H HA -0.072 4.484 4.556 -0.000 0.000 0.302 105 H C 1.532 176.869 175.328 0.015 0.000 1.078 105 H CA 0.954 57.023 56.048 0.034 0.000 1.323 105 H CB -0.277 29.508 29.762 0.038 0.000 1.381 105 H HN 0.089 nan 8.280 nan 0.000 0.498 106 D N 0.026 120.501 120.400 0.126 0.000 2.224 106 D HA -0.131 4.508 4.640 -0.000 0.000 0.205 106 D C 2.153 178.460 176.300 0.010 0.000 0.965 106 D CA 0.556 54.583 54.000 0.043 0.000 0.852 106 D CB -0.362 40.443 40.800 0.009 0.000 0.947 106 D HN 0.345 nan 8.370 nan 0.000 0.494 107 C N 0.728 120.045 119.300 0.030 0.000 2.457 107 C HA 0.096 4.556 4.460 -0.000 0.000 0.278 107 C C 2.846 177.863 174.990 0.045 0.000 1.309 107 C CA 1.189 60.230 59.018 0.038 0.000 1.735 107 C CB -1.016 26.768 27.740 0.073 0.000 1.992 107 C HN 0.368 nan 8.230 nan 0.000 0.493 108 G N 0.168 109.009 108.800 0.068 0.000 2.422 108 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.218 108 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.218 108 G C 1.798 176.698 174.900 -0.001 0.000 1.140 108 G CA 0.586 45.721 45.100 0.058 0.000 0.775 108 G HN 0.677 nan 8.290 nan 0.000 0.545 109 K N 0.115 120.512 120.400 -0.005 0.000 2.057 109 K HA 0.011 4.331 4.320 -0.000 0.000 0.206 109 K C 2.733 179.284 176.600 -0.082 0.000 1.050 109 K CA 0.819 57.076 56.287 -0.050 0.000 0.935 109 K CB -0.295 32.179 32.500 -0.043 0.000 0.715 109 K HN 0.244 nan 8.250 nan 0.000 0.439 110 G N 1.306 110.071 108.800 -0.057 0.000 2.432 110 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.219 110 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.219 110 G C 1.476 176.326 174.900 -0.085 0.000 1.135 110 G CA 0.549 45.618 45.100 -0.052 0.000 0.767 110 G HN 0.129 nan 8.290 nan 0.000 0.550 111 I N 1.016 121.519 120.570 -0.111 0.000 2.286 111 I HA -0.027 4.143 4.170 -0.000 0.000 0.245 111 I C 3.037 178.974 176.117 -0.299 0.000 1.104 111 I CA 0.946 62.124 61.300 -0.202 0.000 1.397 111 I CB -0.303 37.568 38.000 -0.214 0.000 1.072 111 I HN 0.233 nan 8.210 nan 0.000 0.417 112 G N 0.961 109.609 108.800 -0.253 0.000 2.432 112 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.219 112 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.219 112 G C 1.652 176.446 174.900 -0.177 0.000 1.135 112 G CA 0.513 45.464 45.100 -0.248 0.000 0.767 112 G HN 0.283 nan 8.290 nan 0.000 0.550 113 I N 1.298 121.762 120.570 -0.177 0.000 2.110 113 I HA -0.098 4.072 4.170 -0.000 0.000 0.236 113 I C 3.224 179.274 176.117 -0.111 0.000 1.068 113 I CA 1.096 62.259 61.300 -0.228 0.000 1.333 113 I CB -0.296 37.496 38.000 -0.347 0.000 1.054 113 I HN 0.193 nan 8.210 nan 0.000 0.402 114 A N 0.617 123.367 122.820 -0.116 0.000 2.125 114 A HA -0.098 4.221 4.320 -0.000 0.000 0.219 114 A C 2.422 179.980 177.584 -0.043 0.000 1.156 114 A CA 1.667 53.676 52.037 -0.047 0.000 0.671 114 A CB -0.726 18.253 19.000 -0.035 0.000 0.794 114 A HN 0.477 nan 8.150 nan 0.000 0.459 115 A N -0.969 121.785 122.820 -0.110 0.000 1.929 115 A HA 0.015 4.335 4.320 -0.000 0.000 0.216 115 A C 1.975 179.524 177.584 -0.059 0.000 1.176 115 A CA 1.938 53.900 52.037 -0.126 0.000 0.628 115 A CB -0.530 18.288 19.000 -0.303 0.000 0.816 115 A HN 0.439 nan 8.150 nan 0.000 0.444 116 T N -1.290 113.236 114.554 -0.046 0.000 3.085 116 T HA 0.287 4.637 4.350 -0.000 0.000 0.264 116 T C -0.313 174.189 174.700 -0.329 0.000 1.019 116 T CA -0.078 61.935 62.100 -0.146 0.000 0.910 116 T CB -0.144 68.612 68.868 -0.187 0.000 1.059 116 T HN 0.521 nan 8.240 nan 0.000 0.542 117 H N 1.000 119.996 119.070 -0.123 0.000 2.637 117 H HA 0.536 5.092 4.556 -0.000 0.000 0.363 117 H C -0.366 174.979 175.328 0.029 0.000 1.131 117 H CA -1.106 54.880 56.048 -0.104 0.000 1.183 117 H CB 0.976 30.502 29.762 -0.394 0.000 1.637 117 H HN -0.002 nan 8.280 nan 0.000 0.531 118 E N 1.383 121.717 120.200 0.223 0.000 2.868 118 E HA 0.016 4.366 4.350 -0.000 0.000 0.246 118 E C 0.241 176.962 176.600 0.201 0.000 0.962 118 E CA 0.288 56.796 56.400 0.180 0.000 0.955 118 E CB 0.082 29.882 29.700 0.166 0.000 0.903 118 E HN 0.783 nan 8.360 nan 0.000 0.524 119 G N 4.393 113.263 108.800 0.117 0.000 2.299 119 G HA2 0.296 4.256 3.960 -0.000 0.000 0.256 119 G HA3 0.296 4.256 3.960 -0.000 0.000 0.256 119 G C -0.397 174.556 174.900 0.089 0.000 1.259 119 G CA 0.229 45.387 45.100 0.097 0.000 0.943 119 G HN 0.685 nan 8.290 nan 0.000 0.479 120 D N 0.274 120.735 120.400 0.102 0.000 2.808 120 D HA 0.131 4.771 4.640 -0.000 0.000 0.294 120 D C 1.054 177.393 176.300 0.065 0.000 1.278 120 D CA -0.404 53.634 54.000 0.063 0.000 0.756 120 D CB 0.238 41.054 40.800 0.026 0.000 1.271 120 D HN 0.260 nan 8.370 nan 0.000 0.425 121 L N -0.245 120.992 121.223 0.024 0.000 2.228 121 L HA 0.385 4.725 4.340 -0.000 0.000 0.196 121 L C 1.978 178.720 176.870 -0.213 0.000 1.162 121 L CA 0.060 54.893 54.840 -0.012 0.000 0.801 121 L CB -0.915 41.160 42.059 0.028 0.000 0.983 121 L HN 0.481 nan 8.230 nan 0.000 0.471 122 Y N 0.815 120.880 120.300 -0.393 0.000 2.403 122 Y HA -0.205 4.345 4.550 -0.000 0.000 0.291 122 Y C 2.861 178.490 175.900 -0.452 0.000 1.143 122 Y CA 1.531 59.249 58.100 -0.637 0.000 1.257 122 Y CB -0.298 37.934 38.460 -0.381 0.000 0.984 122 Y HN 0.412 nan 8.280 nan 0.000 0.550 123 Q N -0.609 119.113 119.800 -0.130 0.000 2.028 123 Q HA -0.306 4.034 4.340 -0.000 0.000 0.213 123 Q C 1.103 176.942 176.000 -0.267 0.000 1.017 123 Q CA 2.635 58.303 55.803 -0.226 0.000 0.875 123 Q CB -0.509 28.007 28.738 -0.370 0.000 0.962 123 Q HN 0.635 nan 8.270 nan 0.000 0.413 124 Y N -0.159 120.092 120.300 -0.081 0.000 2.462 124 Y HA 0.339 4.889 4.550 -0.000 0.000 0.293 124 Y C 0.470 176.360 175.900 -0.016 0.000 1.195 124 Y CA -0.294 57.777 58.100 -0.048 0.000 1.276 124 Y CB -0.138 38.273 38.460 -0.083 0.000 1.082 124 Y HN 0.148 nan 8.280 nan 0.000 0.514 125 A N 0.786 123.643 122.820 0.061 0.000 2.531 125 A HA 0.469 4.789 4.320 -0.000 0.000 0.236 125 A C 1.123 178.769 177.584 0.104 0.000 1.062 125 A CA 1.014 53.111 52.037 0.101 0.000 0.760 125 A CB -0.648 18.351 19.000 -0.002 0.000 0.995 125 A HN 0.654 nan 8.150 nan 0.000 0.501 126 G N 0.732 109.602 108.800 0.116 0.000 2.352 126 G HA2 0.255 4.215 3.960 -0.000 0.000 0.324 126 G HA3 0.255 4.215 3.960 -0.000 0.000 0.324 126 G C -0.029 174.924 174.900 0.089 0.000 1.249 126 G CA 0.033 45.192 45.100 0.099 0.000 1.053 126 G HN 1.694 nan 8.290 nan 0.000 0.492 127 I N -0.863 119.755 120.570 0.080 0.000 2.634 127 I HA 0.622 4.792 4.170 -0.000 0.000 0.158 127 I C 1.032 177.189 176.117 0.068 0.000 1.448 127 I CA 0.037 61.378 61.300 0.068 0.000 0.625 127 I CB -0.321 37.722 38.000 0.072 0.000 1.879 127 I HN 0.607 nan 8.210 nan 0.000 1.058 128 E N 0.339 120.586 120.200 0.079 0.000 1.944 128 E HA 0.148 4.498 4.350 -0.000 0.000 0.272 128 E C -0.325 176.344 176.600 0.115 0.000 1.195 128 E CA 0.337 56.799 56.400 0.103 0.000 0.926 128 E CB -0.101 29.685 29.700 0.143 0.000 1.051 128 E HN 0.699 nan 8.360 nan 0.000 0.404 129 T N 1.189 115.811 114.554 0.113 0.000 3.170 129 T HA 0.258 4.608 4.350 -0.000 0.000 0.288 129 T C 0.013 174.833 174.700 0.199 0.000 0.992 129 T CA -0.513 61.690 62.100 0.171 0.000 0.909 129 T CB 0.139 69.134 68.868 0.211 0.000 1.133 129 T HN 0.103 nan 8.240 nan 0.000 0.530 130 L N 1.849 123.120 121.223 0.080 0.000 2.325 130 L HA 0.593 4.933 4.340 -0.000 0.000 0.279 130 L C 1.275 178.236 176.870 0.152 0.000 1.054 130 L CA 0.146 55.010 54.840 0.039 0.000 0.804 130 L CB 1.756 43.720 42.059 -0.158 0.000 1.200 130 L HN 0.140 nan 8.230 nan 0.000 0.436 131 T N -0.533 114.148 114.554 0.211 0.000 3.085 131 T HA 0.236 4.586 4.350 -0.000 0.000 0.241 131 T C 0.524 175.234 174.700 0.018 0.000 0.988 131 T CA 0.012 62.179 62.100 0.111 0.000 1.117 131 T CB 0.173 69.092 68.868 0.085 0.000 0.978 131 T HN 0.427 nan 8.240 nan 0.000 0.454 132 N N 2.746 121.366 118.700 -0.133 0.000 2.487 132 N HA 0.346 5.086 4.740 -0.000 0.000 0.292 132 N C -2.894 172.513 175.510 -0.173 0.000 1.108 132 N CA -1.582 51.339 53.050 -0.214 0.000 0.956 132 N CB 1.143 39.406 38.487 -0.374 0.000 1.176 132 N HN 0.167 nan 8.380 nan 0.000 0.484 133 P HA 0.139 nan 4.420 nan 0.000 0.271 133 P C 0.044 177.278 177.300 -0.111 0.000 1.216 133 P CA -0.062 62.946 63.100 -0.153 0.000 0.776 133 P CB 0.913 32.553 31.700 -0.101 0.000 0.881 134 L N 3.864 125.020 121.223 -0.112 0.000 2.466 134 L HA 0.304 4.644 4.340 -0.000 0.000 0.257 134 L C -1.730 175.106 176.870 -0.056 0.000 1.189 134 L CA -2.030 52.761 54.840 -0.081 0.000 0.813 134 L CB -0.753 41.242 42.059 -0.106 0.000 1.118 134 L HN 0.224 nan 8.230 nan 0.000 0.471 135 P HA 0.072 nan 4.420 nan 0.000 0.267 135 P C -2.462 174.849 177.300 0.019 0.000 1.200 135 P CA -0.866 62.250 63.100 0.026 0.000 0.772 135 P CB -0.341 31.415 31.700 0.093 0.000 0.855 136 P HA 0.065 nan 4.420 nan 0.000 0.262 136 P C -0.534 176.792 177.300 0.044 0.000 1.199 136 P CA 0.808 63.928 63.100 0.033 0.000 0.763 136 P CB 0.100 31.826 31.700 0.042 0.000 0.790 137 I N 4.105 124.690 120.570 0.025 0.000 2.330 137 I HA 0.160 4.330 4.170 -0.000 0.000 0.286 137 I C 0.185 176.322 176.117 0.035 0.000 1.025 137 I CA -0.993 60.326 61.300 0.032 0.000 1.197 137 I CB 1.552 39.556 38.000 0.007 0.000 1.358 137 I HN 0.008 nan 8.210 nan 0.000 0.467 138 V N 6.124 126.072 119.914 0.056 0.000 2.389 138 V HA 0.451 4.571 4.120 -0.000 0.000 0.264 138 V C 0.629 176.757 176.094 0.057 0.000 1.049 138 V CA -0.403 61.934 62.300 0.062 0.000 0.932 138 V CB 0.976 32.845 31.823 0.077 0.000 1.011 138 V HN 0.801 nan 8.190 nan 0.000 0.475 139 A N 5.385 128.212 122.820 0.012 0.000 2.273 139 A HA 0.689 5.009 4.320 -0.000 0.000 0.320 139 A C -0.498 177.061 177.584 -0.042 0.000 1.358 139 A CA -0.472 51.517 52.037 -0.079 0.000 0.910 139 A CB 1.222 20.062 19.000 -0.266 0.000 1.159 139 A HN 0.908 nan 8.150 nan 0.000 0.526 140 V N 3.971 123.952 119.914 0.112 0.000 2.417 140 V HA 0.445 4.565 4.120 -0.000 0.000 0.291 140 V C -0.222 176.068 176.094 0.327 0.000 1.024 140 V CA -0.767 61.642 62.300 0.180 0.000 0.861 140 V CB 1.301 33.220 31.823 0.159 0.000 0.985 140 V HN 0.927 nan 8.190 nan 0.000 0.436 141 N N 3.594 122.450 118.700 0.260 0.000 2.417 141 N HA 0.436 5.176 4.740 -0.000 0.000 0.300 141 N C 0.229 175.850 175.510 0.185 0.000 1.102 141 N CA -0.252 52.988 53.050 0.317 0.000 0.886 141 N CB 2.148 40.794 38.487 0.265 0.000 1.203 141 N HN 0.750 nan 8.380 nan 0.000 0.496 142 T N -0.168 114.469 114.554 0.138 0.000 2.964 142 T HA 0.053 4.403 4.350 -0.000 0.000 0.249 142 T C 0.408 175.149 174.700 0.068 0.000 1.000 142 T CA 0.304 62.453 62.100 0.082 0.000 0.992 142 T CB 0.382 69.277 68.868 0.045 0.000 1.087 142 T HN 0.419 nan 8.240 nan 0.000 0.489 143 T N 1.758 116.360 114.554 0.079 0.000 2.824 143 T HA 0.623 4.973 4.350 -0.000 0.000 0.280 143 T C -0.208 174.546 174.700 0.089 0.000 0.995 143 T CA -0.622 61.521 62.100 0.071 0.000 1.009 143 T CB 1.091 69.997 68.868 0.063 0.000 0.955 143 T HN 0.112 nan 8.240 nan 0.000 0.452 144 A N 3.172 126.034 122.820 0.070 0.000 3.202 144 A HA 0.599 4.919 4.320 -0.000 0.000 0.258 144 A C 0.941 178.579 177.584 0.089 0.000 1.572 144 A CA -0.016 52.064 52.037 0.072 0.000 1.241 144 A CB -0.891 18.133 19.000 0.040 0.000 1.127 144 A HN 1.166 nan 8.150 nan 0.000 0.648 145 G N -0.445 108.432 108.800 0.127 0.000 4.003 145 G HA2 0.313 4.273 3.960 -0.000 0.000 0.234 145 G HA3 0.313 4.273 3.960 -0.000 0.000 0.234 145 G C 0.125 175.168 174.900 0.239 0.000 3.841 145 G CA 0.463 45.665 45.100 0.170 0.000 0.584 145 G HN 0.840 nan 8.290 nan 0.000 0.240 146 T N -3.897 110.811 114.554 0.257 0.000 3.236 146 T HA 0.512 4.862 4.350 -0.000 0.000 0.265 146 T C 1.871 176.714 174.700 0.238 0.000 0.912 146 T CA 1.573 63.840 62.100 0.278 0.000 0.946 146 T CB 0.117 69.100 68.868 0.192 0.000 1.241 146 T HN 1.976 nan 8.240 nan 0.000 0.513 147 A N 1.279 124.222 122.820 0.205 0.000 2.829 147 A HA -0.252 4.068 4.320 -0.000 0.000 0.267 147 A C 1.714 179.367 177.584 0.115 0.000 1.370 147 A CA 1.462 53.590 52.037 0.153 0.000 0.900 147 A CB -2.692 16.402 19.000 0.157 0.000 1.044 147 A HN 0.731 nan 8.150 nan 0.000 0.691 148 S N 0.300 116.099 115.700 0.166 0.000 2.440 148 S HA -0.211 4.259 4.470 -0.000 0.000 0.240 148 S C 1.830 176.443 174.600 0.021 0.000 1.014 148 S CA 1.406 59.692 58.200 0.143 0.000 0.980 148 S CB -0.293 63.054 63.200 0.245 0.000 0.775 148 S HN 1.010 nan 8.310 nan 0.000 0.499 149 E N 1.039 121.190 120.200 -0.082 0.000 2.347 149 E HA -0.050 4.300 4.350 -0.000 0.000 0.196 149 E C 1.465 177.997 176.600 -0.113 0.000 1.008 149 E CA 0.780 57.032 56.400 -0.245 0.000 0.852 149 E CB -0.225 29.294 29.700 -0.302 0.000 0.783 149 E HN 0.446 nan 8.360 nan 0.000 0.505 150 V N 1.094 120.965 119.914 -0.072 0.000 3.621 150 V HA 0.018 4.138 4.120 -0.000 0.000 0.263 150 V C 0.755 176.778 176.094 -0.119 0.000 1.272 150 V CA 0.666 62.916 62.300 -0.085 0.000 1.080 150 V CB 0.298 32.072 31.823 -0.083 0.000 0.816 150 V HN 0.133 nan 8.190 nan 0.000 0.451 151 T N 2.347 116.840 114.554 -0.101 0.000 2.946 151 T HA 0.000 4.350 4.350 -0.000 0.000 0.311 151 T C 1.422 176.092 174.700 -0.051 0.000 1.063 151 T CA 0.208 62.257 62.100 -0.086 0.000 1.139 151 T CB 0.461 69.333 68.868 0.006 0.000 0.994 151 T HN 0.553 nan 8.240 nan 0.000 0.547 152 R N 1.680 122.148 120.500 -0.053 0.000 2.280 152 R HA 0.047 4.387 4.340 -0.000 0.000 0.195 152 R C -0.401 175.799 176.300 -0.167 0.000 0.935 152 R CA 0.151 56.172 56.100 -0.132 0.000 1.033 152 R CB -0.087 30.092 30.300 -0.202 0.000 0.964 152 R HN 0.605 nan 8.270 nan 0.000 0.489 153 H N 0.529 119.557 119.070 -0.071 0.000 2.646 153 H HA 0.218 4.774 4.556 -0.000 0.000 0.325 153 H C -0.636 174.664 175.328 -0.045 0.000 1.075 153 H CA -0.468 55.557 56.048 -0.039 0.000 1.421 153 H CB 1.323 31.081 29.762 -0.006 0.000 1.461 153 H HN 0.124 nan 8.280 nan 0.000 0.525 154 C N 5.153 124.477 119.300 0.039 0.000 2.271 154 C HA 0.586 5.046 4.460 -0.000 0.000 0.323 154 C C -0.319 174.622 174.990 -0.081 0.000 1.245 154 C CA -0.606 58.400 59.018 -0.021 0.000 1.548 154 C CB -0.919 26.791 27.740 -0.049 0.000 2.214 154 C HN 0.712 nan 8.230 nan 0.000 0.477 155 V N 9.235 129.076 119.914 -0.122 0.000 2.350 155 V HA 0.664 4.784 4.120 -0.000 0.000 0.285 155 V C -1.220 174.667 176.094 -0.345 0.000 1.014 155 V CA -0.286 61.866 62.300 -0.247 0.000 0.831 155 V CB 1.067 32.798 31.823 -0.154 0.000 1.000 155 V HN 0.813 nan 8.190 nan 0.000 0.433 156 L N 4.745 125.561 121.223 -0.678 0.000 2.301 156 L HA 0.717 5.057 4.340 -0.000 0.000 0.264 156 L C 0.378 176.860 176.870 -0.645 0.000 1.016 156 L CA -0.372 54.107 54.840 -0.601 0.000 0.821 156 L CB 2.185 43.930 42.059 -0.523 0.000 1.346 156 L HN 0.563 nan 8.230 nan 0.000 0.429 157 T N 1.129 115.532 114.554 -0.252 0.000 2.829 157 T HA 0.313 4.663 4.350 -0.000 0.000 0.282 157 T C 0.085 174.863 174.700 0.130 0.000 0.990 157 T CA -0.538 61.522 62.100 -0.067 0.000 1.028 157 T CB 1.294 70.151 68.868 -0.018 0.000 0.951 157 T HN 0.501 nan 8.240 nan 0.000 0.460 158 N N 1.487 120.336 118.700 0.248 0.000 2.479 158 N HA 0.095 4.835 4.740 -0.000 0.000 0.285 158 N C 0.732 176.360 175.510 0.197 0.000 1.075 158 N CA -0.419 52.812 53.050 0.301 0.000 0.967 158 N CB 1.275 40.006 38.487 0.407 0.000 1.137 158 N HN 0.435 nan 8.380 nan 0.000 0.472 159 T N 2.292 116.943 114.554 0.161 0.000 2.857 159 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 159 T C 1.484 176.244 174.700 0.100 0.000 1.048 159 T CA 1.021 63.187 62.100 0.110 0.000 1.139 159 T CB -0.075 68.846 68.868 0.089 0.000 0.874 159 T HN 0.659 nan 8.240 nan 0.000 0.455 160 E N 1.586 121.854 120.200 0.113 0.000 2.007 160 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 160 E C 2.282 178.926 176.600 0.074 0.000 0.999 160 E CA 2.030 58.475 56.400 0.076 0.000 0.811 160 E CB -0.273 29.458 29.700 0.053 0.000 0.762 160 E HN 0.582 nan 8.360 nan 0.000 0.450 161 T N -3.306 111.318 114.554 0.116 0.000 3.100 161 T HA 0.203 4.553 4.350 -0.000 0.000 0.253 161 T C 1.306 176.073 174.700 0.111 0.000 1.118 161 T CA 1.124 63.287 62.100 0.105 0.000 1.058 161 T CB -0.163 68.785 68.868 0.134 0.000 0.953 161 T HN 0.436 nan 8.240 nan 0.000 0.515 162 K N -1.097 119.374 120.400 0.118 0.000 3.426 162 K HA -0.017 4.303 4.320 -0.000 0.000 0.315 162 K C 0.491 177.155 176.600 0.107 0.000 1.293 162 K CA 1.471 57.817 56.287 0.098 0.000 0.955 162 K CB -2.795 29.745 32.500 0.066 0.000 1.238 162 K HN 1.730 nan 8.250 nan 0.000 0.441 163 V N 0.552 120.555 119.914 0.148 0.000 2.547 163 V HA 0.702 4.822 4.120 -0.000 0.000 0.299 163 V C 0.627 176.809 176.094 0.147 0.000 1.040 163 V CA -0.812 61.572 62.300 0.140 0.000 0.913 163 V CB 1.379 33.298 31.823 0.160 0.000 0.992 163 V HN 0.383 nan 8.190 nan 0.000 0.449 164 K N 2.919 123.358 120.400 0.065 0.000 2.276 164 K HA 0.615 4.935 4.320 -0.000 0.000 0.259 164 K C -0.817 175.800 176.600 0.027 0.000 1.001 164 K CA 0.331 56.603 56.287 -0.026 0.000 0.927 164 K CB 0.747 33.181 32.500 -0.110 0.000 0.969 164 K HN 0.763 nan 8.250 nan 0.000 0.490 165 F N -1.860 117.995 119.950 -0.157 0.000 2.588 165 F HA 0.629 5.156 4.527 -0.000 0.000 0.314 165 F C -1.077 174.655 175.800 -0.114 0.000 1.069 165 F CA -1.298 56.582 58.000 -0.200 0.000 0.931 165 F CB 0.927 39.636 39.000 -0.485 0.000 1.260 165 F HN 0.047 nan 8.300 nan 0.000 0.465 166 V N 3.066 123.046 119.914 0.110 0.000 2.680 166 V HA 0.551 4.671 4.120 -0.000 0.000 0.309 166 V C -0.433 175.746 176.094 0.142 0.000 1.052 166 V CA -0.834 61.508 62.300 0.070 0.000 0.908 166 V CB 1.880 33.763 31.823 0.101 0.000 1.001 166 V HN 0.763 nan 8.190 nan 0.000 0.431 167 I N 3.720 124.347 120.570 0.095 0.000 2.411 167 I HA 0.398 4.568 4.170 -0.000 0.000 0.284 167 I C -0.646 175.461 176.117 -0.016 0.000 1.012 167 I CA -0.725 60.615 61.300 0.067 0.000 1.119 167 I CB 1.961 40.000 38.000 0.066 0.000 1.261 167 I HN 0.291 nan 8.210 nan 0.000 0.448 168 V N 4.945 124.836 119.914 -0.038 0.000 2.320 168 V HA 0.393 4.513 4.120 -0.000 0.000 0.265 168 V C 0.179 176.224 176.094 -0.082 0.000 1.048 168 V CA -0.003 62.207 62.300 -0.150 0.000 0.865 168 V CB 0.797 32.521 31.823 -0.165 0.000 1.043 168 V HN 0.782 nan 8.190 nan 0.000 0.474 169 S N 4.711 120.348 115.700 -0.104 0.000 2.546 169 S HA 0.444 4.914 4.470 -0.000 0.000 0.274 169 S C 0.412 174.982 174.600 -0.051 0.000 1.121 169 S CA -0.770 57.395 58.200 -0.058 0.000 0.887 169 S CB 1.412 64.521 63.200 -0.152 0.000 1.094 169 S HN 0.793 nan 8.310 nan 0.000 0.474 170 W N 4.201 125.458 121.300 -0.070 0.000 2.699 170 W HA 0.081 4.741 4.660 -0.000 0.000 0.249 170 W C 0.647 177.136 176.519 -0.049 0.000 1.280 170 W CA 0.156 57.464 57.345 -0.061 0.000 1.345 170 W CB -0.613 28.824 29.460 -0.039 0.000 1.128 170 W HN 0.642 nan 8.180 nan 0.000 0.642 171 R N 0.755 120.837 120.500 -0.697 0.000 2.280 171 R HA 0.064 4.404 4.340 -0.000 0.000 0.195 171 R C 1.418 177.524 176.300 -0.322 0.000 0.935 171 R CA 0.636 56.337 56.100 -0.665 0.000 1.033 171 R CB -0.378 29.450 30.300 -0.786 0.000 0.964 171 R HN 0.296 nan 8.270 nan 0.000 0.489 172 N N 0.451 119.009 118.700 -0.238 0.000 2.550 172 N HA -0.043 4.697 4.740 -0.000 0.000 0.186 172 N C -0.484 174.961 175.510 -0.107 0.000 1.110 172 N CA -0.059 52.898 53.050 -0.155 0.000 0.912 172 N CB 0.135 38.543 38.487 -0.132 0.000 0.968 172 N HN -0.059 nan 8.380 nan 0.000 0.448 173 L N 2.346 123.511 121.223 -0.096 0.000 2.597 173 L HA 0.118 4.458 4.340 -0.000 0.000 0.271 173 L C -1.972 174.866 176.870 -0.053 0.000 1.157 173 L CA -1.215 53.592 54.840 -0.056 0.000 0.928 173 L CB -0.133 41.921 42.059 -0.008 0.000 1.216 173 L HN -0.118 nan 8.230 nan 0.000 0.481 174 P HA 0.137 nan 4.420 nan 0.000 0.269 174 P C 0.427 177.718 177.300 -0.014 0.000 1.209 174 P CA -0.050 63.029 63.100 -0.036 0.000 0.776 174 P CB 0.721 32.390 31.700 -0.051 0.000 0.876 175 S N 0.130 115.830 115.700 0.001 0.000 2.356 175 S HA -0.017 4.453 4.470 -0.000 0.000 0.223 175 S C 0.818 175.433 174.600 0.025 0.000 1.032 175 S CA 0.913 59.123 58.200 0.017 0.000 1.005 175 S CB -0.125 63.091 63.200 0.027 0.000 0.867 175 S HN 0.305 nan 8.310 nan 0.000 0.449 176 V N 1.843 121.781 119.914 0.040 0.000 2.656 176 V HA 0.587 4.706 4.120 -0.000 0.000 0.307 176 V C -0.290 175.839 176.094 0.058 0.000 1.051 176 V CA -0.889 61.450 62.300 0.065 0.000 0.893 176 V CB 1.920 33.827 31.823 0.140 0.000 0.999 176 V HN 0.381 nan 8.190 nan 0.000 0.426 177 S N 4.932 120.670 115.700 0.063 0.000 2.475 177 S HA 0.838 5.308 4.470 -0.000 0.000 0.298 177 S C -0.930 173.766 174.600 0.161 0.000 1.119 177 S CA -0.568 57.675 58.200 0.072 0.000 1.085 177 S CB 1.244 64.475 63.200 0.052 0.000 1.028 177 S HN 0.533 nan 8.310 nan 0.000 0.489 178 I N 3.206 123.871 120.570 0.159 0.000 2.468 178 I HA 0.363 4.533 4.170 -0.000 0.000 0.285 178 I C -0.569 175.674 176.117 0.209 0.000 1.039 178 I CA -0.510 60.918 61.300 0.213 0.000 1.074 178 I CB 1.759 39.862 38.000 0.171 0.000 1.228 178 I HN 0.656 nan 8.210 nan 0.000 0.436 179 N N 5.107 123.976 118.700 0.283 0.000 2.621 179 N HA 0.190 4.930 4.740 -0.000 0.000 0.237 179 N C -1.360 174.310 175.510 0.266 0.000 0.997 179 N CA -0.367 52.840 53.050 0.262 0.000 0.918 179 N CB 1.621 40.270 38.487 0.270 0.000 1.122 179 N HN 0.510 nan 8.380 nan 0.000 0.510 180 D N 2.860 123.370 120.400 0.183 0.000 2.441 180 D HA 0.260 4.900 4.640 -0.000 0.000 0.231 180 D C -1.569 174.788 176.300 0.095 0.000 1.073 180 D CA -2.109 51.978 54.000 0.144 0.000 0.850 180 D CB 1.856 42.724 40.800 0.113 0.000 1.062 180 D HN 0.222 nan 8.370 nan 0.000 0.524 181 P HA -0.056 nan 4.420 nan 0.000 0.233 181 P C 1.470 178.775 177.300 0.007 0.000 1.167 181 P CA 0.093 63.197 63.100 0.007 0.000 0.770 181 P CB 0.545 32.203 31.700 -0.070 0.000 0.837 182 L N -1.307 119.930 121.223 0.024 0.000 2.549 182 L HA -0.084 4.256 4.340 -0.000 0.000 0.230 182 L C 2.033 178.921 176.870 0.030 0.000 1.162 182 L CA 1.224 56.078 54.840 0.023 0.000 0.834 182 L CB -1.061 41.018 42.059 0.033 0.000 0.947 182 L HN -0.084 nan 8.230 nan 0.000 0.452 183 L N -1.766 119.481 121.223 0.040 0.000 2.529 183 L HA 0.091 4.431 4.340 -0.000 0.000 0.223 183 L C 1.752 178.641 176.870 0.033 0.000 1.113 183 L CA 0.919 55.785 54.840 0.044 0.000 0.861 183 L CB -0.209 41.889 42.059 0.064 0.000 1.012 183 L HN 0.239 nan 8.230 nan 0.000 0.461 184 M N -1.984 117.630 119.600 0.024 0.000 2.371 184 M HA 0.149 4.629 4.480 -0.000 0.000 0.246 184 M C 1.698 178.001 176.300 0.005 0.000 1.103 184 M CA 0.425 55.736 55.300 0.017 0.000 1.010 184 M CB 0.249 32.859 32.600 0.015 0.000 1.457 184 M HN 0.093 nan 8.290 nan 0.000 0.486 185 I N 0.749 121.320 120.570 0.001 0.000 2.361 185 I HA -0.146 4.024 4.170 -0.000 0.000 0.251 185 I C 2.300 178.416 176.117 -0.002 0.000 1.133 185 I CA 1.188 62.485 61.300 -0.005 0.000 1.413 185 I CB -0.491 37.505 38.000 -0.006 0.000 1.073 185 I HN 0.380 nan 8.210 nan 0.000 0.424 186 G N 1.037 109.838 108.800 0.003 0.000 2.776 186 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.209 186 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.209 186 G C 0.631 175.533 174.900 0.002 0.000 1.145 186 G CA -0.163 44.938 45.100 0.002 0.000 0.791 186 G HN 0.265 nan 8.290 nan 0.000 0.530 187 K N 2.077 122.478 120.400 0.003 0.000 2.383 187 K HA 0.189 4.509 4.320 -0.000 0.000 0.286 187 K C -2.140 174.460 176.600 0.000 0.000 1.051 187 K CA -1.311 54.978 56.287 0.004 0.000 0.974 187 K CB 0.950 33.453 32.500 0.006 0.000 0.968 187 K HN 0.109 nan 8.250 nan 0.000 0.475 188 P HA -0.035 nan 4.420 nan 0.000 0.269 188 P C 0.296 177.594 177.300 -0.002 0.000 1.215 188 P CA -0.017 63.082 63.100 -0.001 0.000 0.780 188 P CB 0.913 32.613 31.700 -0.001 0.000 0.898 189 A N 3.056 125.873 122.820 -0.004 0.000 1.927 189 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 189 A C 2.250 179.830 177.584 -0.007 0.000 1.185 189 A CA 2.595 54.629 52.037 -0.006 0.000 0.639 189 A CB -1.622 17.373 19.000 -0.007 0.000 0.820 189 A HN 0.619 nan 8.150 nan 0.000 0.451 190 A N -1.082 121.734 122.820 -0.007 0.000 1.969 190 A HA 0.068 4.388 4.320 -0.000 0.000 0.218 190 A C 2.136 179.716 177.584 -0.006 0.000 1.169 190 A CA 1.408 53.440 52.037 -0.008 0.000 0.635 190 A CB -0.366 18.629 19.000 -0.008 0.000 0.810 190 A HN 0.505 nan 8.150 nan 0.000 0.445 191 L N -0.394 120.828 121.223 -0.002 0.000 2.068 191 L HA -0.077 4.263 4.340 -0.000 0.000 0.204 191 L C 2.713 179.586 176.870 0.004 0.000 1.076 191 L CA 2.485 57.327 54.840 0.004 0.000 0.753 191 L CB -1.039 41.025 42.059 0.007 0.000 0.910 191 L HN 0.521 nan 8.230 nan 0.000 0.439 192 T N -0.660 113.895 114.554 0.003 0.000 2.881 192 T HA -0.131 4.219 4.350 -0.000 0.000 0.270 192 T C 1.834 176.533 174.700 -0.002 0.000 1.068 192 T CA 1.434 63.536 62.100 0.003 0.000 1.131 192 T CB -0.093 68.775 68.868 0.000 0.000 0.871 192 T HN 0.436 nan 8.240 nan 0.000 0.479 193 A N 1.056 123.871 122.820 -0.008 0.000 1.873 193 A HA 0.383 4.703 4.320 -0.000 0.000 0.215 193 A C 2.825 180.396 177.584 -0.022 0.000 1.186 193 A CA 1.780 53.808 52.037 -0.015 0.000 0.616 193 A CB -1.402 17.587 19.000 -0.018 0.000 0.823 193 A HN 0.731 nan 8.150 nan 0.000 0.442 194 A N -0.195 122.613 122.820 -0.020 0.000 1.898 194 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 194 A C 2.438 180.006 177.584 -0.027 0.000 1.181 194 A CA 2.548 54.567 52.037 -0.030 0.000 0.620 194 A CB -1.376 17.612 19.000 -0.019 0.000 0.819 194 A HN 0.726 nan 8.150 nan 0.000 0.442 195 T N -2.780 111.774 114.554 0.000 0.000 2.904 195 T HA 0.076 4.426 4.350 -0.000 0.000 0.267 195 T C 1.900 176.606 174.700 0.010 0.000 1.059 195 T CA 1.395 63.508 62.100 0.022 0.000 1.137 195 T CB -0.795 68.100 68.868 0.045 0.000 0.879 195 T HN 0.397 nan 8.240 nan 0.000 0.467 196 G N 1.700 110.500 108.800 0.000 0.000 2.421 196 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.216 196 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.216 196 G C 1.611 176.496 174.900 -0.026 0.000 1.171 196 G CA 0.944 46.042 45.100 -0.003 0.000 0.775 196 G HN 0.318 nan 8.290 nan 0.000 0.543 197 M N 0.721 120.292 119.600 -0.048 0.000 2.229 197 M HA -0.004 4.476 4.480 -0.000 0.000 0.264 197 M C 1.997 178.222 176.300 -0.126 0.000 1.063 197 M CA 1.027 56.281 55.300 -0.076 0.000 1.114 197 M CB -0.911 31.640 32.600 -0.083 0.000 1.387 197 M HN 0.192 nan 8.290 nan 0.000 0.420 198 D N 0.455 120.766 120.400 -0.148 0.000 2.117 198 D HA -0.080 4.560 4.640 -0.000 0.000 0.197 198 D C 1.887 177.982 176.300 -0.340 0.000 0.987 198 D CA 1.711 55.549 54.000 -0.270 0.000 0.829 198 D CB 0.153 40.866 40.800 -0.144 0.000 0.961 198 D HN 0.279 nan 8.370 nan 0.000 0.460 199 A N 0.231 122.997 122.820 -0.089 0.000 1.930 199 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 199 A C 2.383 179.982 177.584 0.025 0.000 1.175 199 A CA 0.740 52.812 52.037 0.058 0.000 0.627 199 A CB -0.725 18.332 19.000 0.095 0.000 0.815 199 A HN 0.390 nan 8.150 nan 0.000 0.443 200 L N -0.495 120.711 121.223 -0.027 0.000 2.056 200 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 200 L C 2.644 179.498 176.870 -0.028 0.000 1.078 200 L CA 2.150 56.975 54.840 -0.025 0.000 0.749 200 L CB -0.661 41.376 42.059 -0.036 0.000 0.901 200 L HN 0.410 nan 8.230 nan 0.000 0.433 201 T N -1.802 112.706 114.554 -0.077 0.000 2.708 201 T HA -0.237 4.113 4.350 -0.000 0.000 0.266 201 T C 1.577 176.276 174.700 -0.002 0.000 1.037 201 T CA 1.582 63.649 62.100 -0.054 0.000 1.146 201 T CB -0.510 68.290 68.868 -0.114 0.000 0.865 201 T HN 0.520 nan 8.240 nan 0.000 0.435 202 H N 0.857 119.913 119.070 -0.022 0.000 2.319 202 H HA -0.037 4.519 4.556 -0.000 0.000 0.297 202 H C 2.591 177.906 175.328 -0.022 0.000 1.097 202 H CA 1.065 57.018 56.048 -0.157 0.000 1.285 202 H CB -0.154 29.496 29.762 -0.186 0.000 1.368 202 H HN 0.392 nan 8.280 nan 0.000 0.495 203 A N 0.643 123.542 122.820 0.132 0.000 1.873 203 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 203 A C 2.625 180.241 177.584 0.054 0.000 1.186 203 A CA 1.786 53.871 52.037 0.080 0.000 0.616 203 A CB -0.958 18.058 19.000 0.027 0.000 0.823 203 A HN 0.362 nan 8.150 nan 0.000 0.442 204 V N -1.633 118.298 119.914 0.029 0.000 2.453 204 V HA -0.154 3.966 4.120 -0.000 0.000 0.247 204 V C 1.855 177.974 176.094 0.042 0.000 1.048 204 V CA 2.327 64.639 62.300 0.019 0.000 1.049 204 V CB -0.842 30.971 31.823 -0.016 0.000 0.672 204 V HN 0.579 nan 8.190 nan 0.000 0.457 205 E N 1.124 121.356 120.200 0.054 0.000 2.110 205 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 205 E C 2.359 178.994 176.600 0.059 0.000 0.988 205 E CA 1.399 57.832 56.400 0.056 0.000 0.804 205 E CB -0.340 29.397 29.700 0.060 0.000 0.745 205 E HN 0.753 nan 8.360 nan 0.000 0.458 206 A N 0.454 123.331 122.820 0.095 0.000 2.015 206 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 206 A C 1.891 179.537 177.584 0.102 0.000 1.163 206 A CA 0.931 53.035 52.037 0.112 0.000 0.646 206 A CB -0.424 18.671 19.000 0.158 0.000 0.806 206 A HN 0.314 nan 8.150 nan 0.000 0.448 207 Y N 0.844 121.108 120.300 -0.059 0.000 2.314 207 Y HA 0.025 4.575 4.550 -0.000 0.000 0.294 207 Y C 1.850 177.673 175.900 -0.128 0.000 1.119 207 Y CA 1.206 59.245 58.100 -0.102 0.000 1.179 207 Y CB -0.051 38.329 38.460 -0.134 0.000 1.025 207 Y HN 0.399 nan 8.280 nan 0.000 0.541 208 I N -2.702 117.766 120.570 -0.170 0.000 3.603 208 I HA 0.178 4.348 4.170 -0.000 0.000 0.297 208 I C 1.239 177.273 176.117 -0.139 0.000 1.269 208 I CA 0.050 61.209 61.300 -0.236 0.000 1.361 208 I CB -0.451 37.430 38.000 -0.200 0.000 1.063 208 I HN -0.030 nan 8.210 nan 0.000 0.448 209 S N 1.897 117.544 115.700 -0.088 0.000 2.550 209 S HA -0.014 4.456 4.470 -0.000 0.000 0.285 209 S C 1.319 175.869 174.600 -0.084 0.000 1.326 209 S CA -0.005 58.159 58.200 -0.060 0.000 1.037 209 S CB 0.576 63.764 63.200 -0.020 0.000 0.838 209 S HN 0.417 nan 8.310 nan 0.000 0.519 210 K N 1.952 122.304 120.400 -0.080 0.000 2.209 210 K HA -0.077 4.243 4.320 -0.000 0.000 0.204 210 K C 0.479 177.052 176.600 -0.044 0.000 1.048 210 K CA 1.245 57.483 56.287 -0.081 0.000 0.940 210 K CB -0.134 32.290 32.500 -0.125 0.000 0.729 210 K HN 0.579 nan 8.250 nan 0.000 0.451 211 D N 0.709 121.088 120.400 -0.035 0.000 2.328 211 D HA 0.086 4.726 4.640 -0.000 0.000 0.221 211 D C 0.176 176.424 176.300 -0.088 0.000 1.072 211 D CA 0.093 54.103 54.000 0.016 0.000 0.850 211 D CB 0.169 40.992 40.800 0.039 0.000 0.922 211 D HN 0.126 nan 8.370 nan 0.000 0.516 212 A N 1.701 124.443 122.820 -0.129 0.000 2.445 212 A HA 0.362 4.682 4.320 -0.000 0.000 0.242 212 A C 0.673 178.047 177.584 -0.350 0.000 1.075 212 A CA -0.275 51.644 52.037 -0.196 0.000 0.777 212 A CB 0.355 19.251 19.000 -0.174 0.000 1.013 212 A HN 0.304 nan 8.150 nan 0.000 0.493 213 N N 1.060 119.524 118.700 -0.395 0.000 2.647 213 N HA 0.379 5.119 4.740 -0.000 0.000 0.266 213 N C -2.866 172.515 175.510 -0.214 0.000 1.373 213 N CA -1.753 51.022 53.050 -0.458 0.000 0.807 213 N CB 1.369 39.267 38.487 -0.982 0.000 1.513 213 N HN 0.091 nan 8.380 nan 0.000 0.505 214 P HA -0.115 nan 4.420 nan 0.000 0.217 214 P C 1.530 178.795 177.300 -0.058 0.000 1.148 214 P CA 0.829 63.889 63.100 -0.067 0.000 0.828 214 P CB 0.286 31.956 31.700 -0.049 0.000 0.783 215 V N -0.954 118.904 119.914 -0.092 0.000 2.323 215 V HA -0.204 3.916 4.120 -0.000 0.000 0.244 215 V C 2.377 178.470 176.094 -0.001 0.000 1.041 215 V CA 2.417 64.657 62.300 -0.099 0.000 1.025 215 V CB -1.773 29.935 31.823 -0.191 0.000 0.656 215 V HN 0.151 nan 8.190 nan 0.000 0.451 216 T N -0.146 114.431 114.554 0.039 0.000 2.684 216 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 216 T C 1.657 176.406 174.700 0.082 0.000 1.036 216 T CA 1.824 63.985 62.100 0.101 0.000 1.148 216 T CB -0.422 68.452 68.868 0.010 0.000 0.863 216 T HN 0.460 nan 8.240 nan 0.000 0.436 217 D N 1.131 121.574 120.400 0.070 0.000 2.178 217 D HA -0.009 4.631 4.640 -0.000 0.000 0.201 217 D C 2.239 178.584 176.300 0.075 0.000 0.980 217 D CA 1.005 55.109 54.000 0.172 0.000 0.842 217 D CB -0.437 40.507 40.800 0.240 0.000 0.948 217 D HN 0.409 nan 8.370 nan 0.000 0.472 218 A N 0.922 123.761 122.820 0.032 0.000 1.908 218 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 218 A C 2.300 179.874 177.584 -0.017 0.000 1.181 218 A CA 2.264 54.297 52.037 -0.006 0.000 0.627 218 A CB -0.625 18.363 19.000 -0.019 0.000 0.818 218 A HN 0.256 nan 8.150 nan 0.000 0.445 219 A N -0.532 122.298 122.820 0.017 0.000 1.930 219 A HA 0.319 4.639 4.320 -0.000 0.000 0.215 219 A C 2.471 180.048 177.584 -0.011 0.000 1.176 219 A CA 1.654 53.700 52.037 0.014 0.000 0.632 219 A CB -0.885 18.152 19.000 0.062 0.000 0.819 219 A HN 0.975 nan 8.150 nan 0.000 0.445 220 A N -0.221 122.596 122.820 -0.005 0.000 1.877 220 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 220 A C 2.247 179.721 177.584 -0.184 0.000 1.186 220 A CA 1.840 53.852 52.037 -0.042 0.000 0.620 220 A CB -0.568 18.455 19.000 0.038 0.000 0.822 220 A HN 0.512 nan 8.150 nan 0.000 0.443 221 M N -1.445 117.989 119.600 -0.277 0.000 2.117 221 M HA -0.218 4.262 4.480 -0.000 0.000 0.262 221 M C 2.473 178.647 176.300 -0.210 0.000 1.065 221 M CA 2.103 57.185 55.300 -0.363 0.000 1.114 221 M CB -0.286 32.118 32.600 -0.326 0.000 1.361 221 M HN 0.551 nan 8.290 nan 0.000 0.408 222 Q N 0.422 120.140 119.800 -0.137 0.000 2.119 222 Q HA -0.076 4.264 4.340 -0.000 0.000 0.201 222 Q C 1.933 177.880 176.000 -0.088 0.000 0.972 222 Q CA 2.010 57.750 55.803 -0.104 0.000 0.847 222 Q CB -0.235 28.456 28.738 -0.080 0.000 0.903 222 Q HN 0.469 nan 8.270 nan 0.000 0.433 223 A N 0.558 123.336 122.820 -0.069 0.000 1.865 223 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 223 A C 2.106 179.656 177.584 -0.056 0.000 1.191 223 A CA 1.751 53.766 52.037 -0.038 0.000 0.623 223 A CB -0.951 18.046 19.000 -0.005 0.000 0.826 223 A HN 0.496 nan 8.150 nan 0.000 0.444 224 I N -1.133 119.381 120.570 -0.094 0.000 2.118 224 I HA -0.323 3.847 4.170 -0.000 0.000 0.241 224 I C 2.758 178.820 176.117 -0.091 0.000 1.070 224 I CA 2.062 63.301 61.300 -0.102 0.000 1.327 224 I CB -0.370 37.531 38.000 -0.165 0.000 1.034 224 I HN 0.379 nan 8.210 nan 0.000 0.405 225 R N 1.032 121.466 120.500 -0.109 0.000 2.091 225 R HA -0.175 4.165 4.340 -0.000 0.000 0.238 225 R C 2.322 178.567 176.300 -0.093 0.000 1.136 225 R CA 1.555 57.596 56.100 -0.100 0.000 0.959 225 R CB -0.222 30.011 30.300 -0.112 0.000 0.856 225 R HN 0.306 nan 8.270 nan 0.000 0.437 226 L N -0.044 121.122 121.223 -0.095 0.000 2.093 226 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 226 L C 2.305 179.153 176.870 -0.037 0.000 1.085 226 L CA 1.063 55.847 54.840 -0.094 0.000 0.755 226 L CB -0.226 41.785 42.059 -0.079 0.000 0.904 226 L HN 0.257 nan 8.230 nan 0.000 0.435 227 I N -0.294 120.260 120.570 -0.027 0.000 2.252 227 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 227 I C 2.766 178.874 176.117 -0.016 0.000 1.102 227 I CA 1.141 62.434 61.300 -0.012 0.000 1.385 227 I CB -0.442 37.550 38.000 -0.014 0.000 1.064 227 I HN 0.180 nan 8.210 nan 0.000 0.414 228 A N 0.718 123.521 122.820 -0.029 0.000 1.940 228 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 228 A C 2.324 179.897 177.584 -0.018 0.000 1.176 228 A CA 1.604 53.625 52.037 -0.027 0.000 0.631 228 A CB -0.505 18.473 19.000 -0.036 0.000 0.814 228 A HN 0.368 nan 8.150 nan 0.000 0.446 229 R N -1.141 119.347 120.500 -0.021 0.000 2.300 229 R HA 0.147 4.487 4.340 -0.000 0.000 0.199 229 R C 0.474 176.791 176.300 0.029 0.000 0.920 229 R CA 0.593 56.689 56.100 -0.006 0.000 1.046 229 R CB 0.131 30.412 30.300 -0.032 0.000 0.984 229 R HN 0.542 nan 8.270 nan 0.000 0.493 230 N N -0.791 117.930 118.700 0.035 0.000 2.149 230 N HA -0.036 4.704 4.740 -0.000 0.000 0.229 230 N C 1.171 176.701 175.510 0.034 0.000 1.284 230 N CA 0.013 53.102 53.050 0.065 0.000 0.864 230 N CB 0.375 38.944 38.487 0.137 0.000 1.169 230 N HN 0.002 nan 8.380 nan 0.000 0.478 231 L N 2.611 123.844 121.223 0.017 0.000 2.017 231 L HA 0.021 4.361 4.340 -0.000 0.000 0.208 231 L C 2.337 179.208 176.870 0.001 0.000 1.073 231 L CA 1.744 56.588 54.840 0.006 0.000 0.745 231 L CB -0.403 41.655 42.059 -0.003 0.000 0.894 231 L HN -0.034 nan 8.230 nan 0.000 0.432 232 R N -0.962 119.538 120.500 -0.000 0.000 2.096 232 R HA -0.250 4.090 4.340 -0.000 0.000 0.240 232 R C 2.260 178.560 176.300 -0.000 0.000 1.139 232 R CA 2.118 58.217 56.100 -0.003 0.000 0.952 232 R CB -0.387 29.912 30.300 -0.003 0.000 0.854 232 R HN 0.451 nan 8.270 nan 0.000 0.436 233 Q N -0.297 119.506 119.800 0.006 0.000 2.096 233 Q HA -0.134 4.206 4.340 -0.000 0.000 0.204 233 Q C 2.047 178.046 176.000 -0.001 0.000 0.982 233 Q CA 1.996 57.802 55.803 0.005 0.000 0.850 233 Q CB -0.235 28.512 28.738 0.014 0.000 0.901 233 Q HN 0.404 nan 8.270 nan 0.000 0.422 234 A N 0.151 122.970 122.820 -0.001 0.000 1.930 234 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 234 A C 2.224 179.803 177.584 -0.008 0.000 1.175 234 A CA 1.575 53.608 52.037 -0.007 0.000 0.627 234 A CB -0.889 18.108 19.000 -0.006 0.000 0.815 234 A HN 0.357 nan 8.150 nan 0.000 0.443 235 V N -2.832 117.079 119.914 -0.006 0.000 2.871 235 V HA 0.147 4.267 4.120 -0.000 0.000 0.256 235 V C 2.278 178.367 176.094 -0.008 0.000 1.082 235 V CA 1.642 63.937 62.300 -0.008 0.000 1.105 235 V CB -0.819 30.998 31.823 -0.009 0.000 0.713 235 V HN 0.478 nan 8.190 nan 0.000 0.473 236 A N 0.384 123.200 122.820 -0.007 0.000 1.872 236 A HA 0.305 4.625 4.320 -0.000 0.000 0.214 236 A C 1.228 178.808 177.584 -0.007 0.000 1.187 236 A CA 1.637 53.670 52.037 -0.007 0.000 0.614 236 A CB -0.252 18.745 19.000 -0.005 0.000 0.826 236 A HN 0.665 nan 8.150 nan 0.000 0.442 237 L N -1.131 120.087 121.223 -0.008 0.000 2.518 237 L HA 0.598 4.938 4.340 -0.000 0.000 0.262 237 L C 1.010 177.873 176.870 -0.013 0.000 0.982 237 L CA 0.301 55.135 54.840 -0.010 0.000 0.873 237 L CB 1.179 43.231 42.059 -0.010 0.000 1.198 237 L HN 0.161 nan 8.230 nan 0.000 0.427 238 G N 1.269 110.062 108.800 -0.011 0.000 2.448 238 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.219 238 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.219 238 G C 1.036 175.926 174.900 -0.016 0.000 1.127 238 G CA 0.936 46.029 45.100 -0.013 0.000 0.766 238 G HN 0.707 nan 8.290 nan 0.000 0.552 239 S N -0.035 115.656 115.700 -0.015 0.000 2.671 239 S HA 0.103 4.573 4.470 -0.000 0.000 0.220 239 S C 0.779 175.365 174.600 -0.024 0.000 0.951 239 S CA -0.435 57.755 58.200 -0.017 0.000 0.932 239 S CB -0.074 63.118 63.200 -0.013 0.000 0.777 239 S HN 0.228 nan 8.310 nan 0.000 0.508 240 N N 1.993 120.677 118.700 -0.028 0.000 2.415 240 N HA 0.205 4.945 4.740 -0.000 0.000 0.250 240 N C 0.630 176.105 175.510 -0.058 0.000 1.127 240 N CA -0.253 52.775 53.050 -0.037 0.000 0.945 240 N CB 0.391 38.861 38.487 -0.030 0.000 1.196 240 N HN 0.345 nan 8.380 nan 0.000 0.499 241 L N 3.015 124.198 121.223 -0.066 0.000 2.017 241 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 241 L C 2.314 179.088 176.870 -0.159 0.000 1.073 241 L CA 1.357 56.142 54.840 -0.092 0.000 0.745 241 L CB -0.135 41.880 42.059 -0.074 0.000 0.894 241 L HN 0.680 nan 8.230 nan 0.000 0.432 242 Q N -0.550 119.144 119.800 -0.178 0.000 2.077 242 Q HA -0.284 4.056 4.340 -0.000 0.000 0.206 242 Q C 2.101 177.890 176.000 -0.352 0.000 0.989 242 Q CA 2.167 57.779 55.803 -0.317 0.000 0.853 242 Q CB -0.134 28.468 28.738 -0.225 0.000 0.907 242 Q HN 0.623 nan 8.270 nan 0.000 0.418 243 A N 0.317 123.044 122.820 -0.156 0.000 1.898 243 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 243 A C 2.036 179.568 177.584 -0.087 0.000 1.181 243 A CA 1.463 53.461 52.037 -0.065 0.000 0.620 243 A CB -0.423 18.563 19.000 -0.023 0.000 0.819 243 A HN 0.248 nan 8.150 nan 0.000 0.442 244 R N 0.130 120.559 120.500 -0.117 0.000 2.080 244 R HA -0.093 4.247 4.340 -0.000 0.000 0.236 244 R C 2.087 178.259 176.300 -0.212 0.000 1.137 244 R CA 1.856 57.885 56.100 -0.119 0.000 0.943 244 R CB -0.630 29.614 30.300 -0.093 0.000 0.846 244 R HN 0.742 nan 8.270 nan 0.000 0.431 245 E N -1.096 118.901 120.200 -0.337 0.000 2.048 245 E HA -0.250 4.100 4.350 -0.000 0.000 0.202 245 E C 1.866 177.980 176.600 -0.809 0.000 1.021 245 E CA 1.682 57.701 56.400 -0.636 0.000 0.825 245 E CB -0.286 29.032 29.700 -0.635 0.000 0.756 245 E HN 0.324 nan 8.360 nan 0.000 0.454 246 Y N -0.333 119.712 120.300 -0.424 0.000 2.242 246 Y HA -0.127 4.423 4.550 -0.000 0.000 0.291 246 Y C 2.250 178.060 175.900 -0.150 0.000 1.137 246 Y CA 0.703 58.665 58.100 -0.230 0.000 1.181 246 Y CB -0.361 38.059 38.460 -0.066 0.000 0.989 246 Y HN 0.096 nan 8.280 nan 0.000 0.527 247 M N -0.727 118.884 119.600 0.019 0.000 2.213 247 M HA -0.101 4.379 4.480 -0.000 0.000 0.263 247 M C 2.309 178.606 176.300 -0.004 0.000 1.062 247 M CA 1.376 56.683 55.300 0.011 0.000 1.105 247 M CB -1.416 31.184 32.600 0.001 0.000 1.385 247 M HN 0.256 nan 8.290 nan 0.000 0.417 248 A N -1.073 121.698 122.820 -0.080 0.000 1.930 248 A HA -0.127 4.193 4.320 -0.000 0.000 0.215 248 A C 1.820 179.431 177.584 0.046 0.000 1.176 248 A CA 0.985 52.998 52.037 -0.040 0.000 0.632 248 A CB -0.706 18.240 19.000 -0.089 0.000 0.819 248 A HN 0.394 nan 8.150 nan 0.000 0.445 249 Y N -0.033 120.262 120.300 -0.008 0.000 2.263 249 Y HA 0.032 4.582 4.550 -0.000 0.000 0.292 249 Y C 2.906 178.756 175.900 -0.082 0.000 1.130 249 Y CA 0.073 58.106 58.100 -0.112 0.000 1.179 249 Y CB -1.289 37.134 38.460 -0.061 0.000 0.998 249 Y HN 0.312 nan 8.280 nan 0.000 0.532 250 A N -0.624 122.271 122.820 0.125 0.000 1.877 250 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 250 A C 2.611 180.235 177.584 0.067 0.000 1.186 250 A CA 2.152 54.228 52.037 0.066 0.000 0.620 250 A CB -1.195 17.833 19.000 0.048 0.000 0.822 250 A HN 0.384 nan 8.150 nan 0.000 0.443 251 S N -0.818 114.930 115.700 0.079 0.000 2.382 251 S HA -0.143 4.327 4.470 -0.000 0.000 0.228 251 S C 1.950 176.615 174.600 0.108 0.000 1.027 251 S CA 1.480 59.746 58.200 0.111 0.000 0.991 251 S CB -0.516 62.751 63.200 0.112 0.000 0.823 251 S HN 0.524 nan 8.310 nan 0.000 0.469 252 L N 1.519 122.783 121.223 0.067 0.000 1.994 252 L HA 0.039 4.379 4.340 -0.000 0.000 0.208 252 L C 2.196 179.074 176.870 0.014 0.000 1.071 252 L CA 1.833 56.690 54.840 0.028 0.000 0.745 252 L CB -0.707 41.327 42.059 -0.043 0.000 0.892 252 L HN 0.387 nan 8.230 nan 0.000 0.431 253 L N -0.375 120.849 121.223 0.002 0.000 2.079 253 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 253 L C 2.689 179.584 176.870 0.043 0.000 1.081 253 L CA 1.262 56.104 54.840 0.004 0.000 0.752 253 L CB -0.900 41.153 42.059 -0.011 0.000 0.896 253 L HN 0.435 nan 8.230 nan 0.000 0.433 254 A N 0.071 122.941 122.820 0.083 0.000 1.933 254 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 254 A C 2.395 180.110 177.584 0.219 0.000 1.175 254 A CA 1.650 53.777 52.037 0.150 0.000 0.628 254 A CB -1.193 17.923 19.000 0.193 0.000 0.814 254 A HN 0.444 nan 8.150 nan 0.000 0.444 255 G N -0.361 108.537 108.800 0.163 0.000 2.453 255 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.215 255 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.215 255 G C 1.635 176.447 174.900 -0.147 0.000 1.201 255 G CA 1.223 46.362 45.100 0.064 0.000 0.784 255 G HN 0.452 nan 8.290 nan 0.000 0.545 256 M N 0.904 120.447 119.600 -0.096 0.000 2.143 256 M HA -0.159 4.321 4.480 -0.000 0.000 0.258 256 M C 2.937 179.136 176.300 -0.169 0.000 1.071 256 M CA 1.531 56.740 55.300 -0.151 0.000 1.088 256 M CB -0.380 32.204 32.600 -0.027 0.000 1.360 256 M HN 0.365 nan 8.290 nan 0.000 0.404 257 A N 0.793 123.590 122.820 -0.038 0.000 1.832 257 A HA -0.153 4.167 4.320 -0.000 0.000 0.214 257 A C 1.920 179.495 177.584 -0.015 0.000 1.204 257 A CA 1.580 53.626 52.037 0.015 0.000 0.606 257 A CB -1.110 17.942 19.000 0.087 0.000 0.849 257 A HN 0.617 nan 8.150 nan 0.000 0.445 258 F N 0.820 120.724 119.950 -0.078 0.000 2.293 258 F HA -0.055 4.472 4.527 -0.000 0.000 0.300 258 F C 1.660 177.408 175.800 -0.086 0.000 1.086 258 F CA 1.376 59.322 58.000 -0.089 0.000 1.375 258 F CB -0.654 38.266 39.000 -0.133 0.000 1.045 258 F HN 0.310 nan 8.300 nan 0.000 0.516 259 N N 0.754 118.900 118.700 -0.923 0.000 2.272 259 N HA -0.219 4.521 4.740 -0.000 0.000 0.185 259 N C 0.583 175.927 175.510 -0.276 0.000 1.014 259 N CA 1.577 54.212 53.050 -0.691 0.000 0.870 259 N CB -0.234 37.907 38.487 -0.578 0.000 0.975 259 N HN 0.571 nan 8.380 nan 0.000 0.433 260 N N -1.156 117.402 118.700 -0.237 0.000 2.210 260 N HA 0.180 4.920 4.740 -0.000 0.000 0.203 260 N C 0.767 176.255 175.510 -0.037 0.000 1.175 260 N CA 0.026 52.995 53.050 -0.135 0.000 0.894 260 N CB 0.710 39.061 38.487 -0.227 0.000 1.041 260 N HN 0.078 nan 8.380 nan 0.000 0.506 261 A N 0.293 123.101 122.820 -0.020 0.000 2.288 261 A HA 0.253 4.573 4.320 -0.000 0.000 0.216 261 A C 0.133 177.754 177.584 0.062 0.000 1.199 261 A CA -0.145 51.900 52.037 0.014 0.000 0.891 261 A CB 0.154 19.162 19.000 0.014 0.000 0.923 261 A HN 0.149 nan 8.150 nan 0.000 0.500 262 N N -1.760 117.006 118.700 0.110 0.000 6.841 262 N HA -0.160 4.580 4.740 -0.000 0.000 0.420 262 N C -0.363 175.250 175.510 0.172 0.000 0.944 262 N CA 1.318 54.472 53.050 0.174 0.000 1.444 262 N CB -0.797 37.776 38.487 0.142 0.000 0.807 262 N HN 0.274 nan 8.380 nan 0.000 0.332 263 L N -0.886 120.415 121.223 0.130 0.000 2.777 263 L HA 0.855 5.195 4.340 -0.000 0.000 0.241 263 L C 1.571 178.498 176.870 0.094 0.000 1.854 263 L CA 0.047 54.917 54.840 0.050 0.000 2.070 263 L CB 0.588 42.566 42.059 -0.135 0.000 2.441 263 L HN 0.848 nan 8.230 nan 0.000 0.587 264 G N -2.530 106.347 108.800 0.130 0.000 2.871 264 G HA2 0.202 4.162 3.960 -0.000 0.000 0.282 264 G HA3 0.202 4.162 3.960 -0.000 0.000 0.282 264 G C -0.543 174.548 174.900 0.318 0.000 1.212 264 G CA -0.226 44.987 45.100 0.188 0.000 0.812 264 G HN 0.206 nan 8.290 nan 0.000 0.547 265 Y N 0.355 120.709 120.300 0.089 0.000 2.333 265 Y HA -0.058 4.492 4.550 -0.000 0.000 0.290 265 Y C 3.102 178.988 175.900 -0.023 0.000 1.144 265 Y CA 0.987 59.106 58.100 0.032 0.000 1.228 265 Y CB -0.846 37.615 38.460 0.001 0.000 0.985 265 Y HN 0.078 nan 8.280 nan 0.000 0.542 266 V N -0.652 119.355 119.914 0.155 0.000 2.255 266 V HA -0.329 3.791 4.120 -0.000 0.000 0.247 266 V C 2.080 178.132 176.094 -0.069 0.000 1.051 266 V CA 2.396 64.703 62.300 0.012 0.000 1.018 266 V CB -0.888 30.944 31.823 0.015 0.000 0.641 266 V HN 0.297 nan 8.190 nan 0.000 0.445 267 H N 0.227 119.239 119.070 -0.097 0.000 2.387 267 H HA 0.026 4.582 4.556 -0.000 0.000 0.299 267 H C 2.264 177.512 175.328 -0.134 0.000 1.090 267 H CA 1.561 57.483 56.048 -0.210 0.000 1.332 267 H CB -0.505 29.190 29.762 -0.111 0.000 1.386 267 H HN 0.430 nan 8.280 nan 0.000 0.516 268 A N 0.311 123.222 122.820 0.150 0.000 1.908 268 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 268 A C 2.273 179.895 177.584 0.063 0.000 1.181 268 A CA 1.992 54.112 52.037 0.139 0.000 0.627 268 A CB -0.516 18.540 19.000 0.093 0.000 0.818 268 A HN 0.349 nan 8.150 nan 0.000 0.445 269 M N -1.031 118.555 119.600 -0.023 0.000 2.248 269 M HA 0.031 4.511 4.480 -0.000 0.000 0.265 269 M C 2.517 178.875 176.300 0.097 0.000 1.079 269 M CA 1.077 56.383 55.300 0.009 0.000 1.150 269 M CB -0.252 32.162 32.600 -0.311 0.000 1.366 269 M HN 0.427 nan 8.290 nan 0.000 0.433 270 A N -0.269 122.511 122.820 -0.066 0.000 1.940 270 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 270 A C 1.618 179.206 177.584 0.007 0.000 1.176 270 A CA 1.716 53.683 52.037 -0.116 0.000 0.631 270 A CB -1.369 17.380 19.000 -0.418 0.000 0.814 270 A HN 0.585 nan 8.150 nan 0.000 0.446 271 H N -1.042 118.086 119.070 0.097 0.000 2.561 271 H HA -0.053 4.503 4.556 -0.000 0.000 0.278 271 H C 1.979 177.374 175.328 0.113 0.000 1.014 271 H CA 0.804 56.929 56.048 0.128 0.000 1.211 271 H CB 0.299 30.140 29.762 0.133 0.000 1.365 271 H HN 0.465 nan 8.280 nan 0.000 0.594 272 Q N 0.146 120.082 119.800 0.228 0.000 2.165 272 Q HA 0.008 4.348 4.340 -0.000 0.000 0.197 272 Q C 2.430 178.544 176.000 0.189 0.000 0.952 272 Q CA 0.429 56.340 55.803 0.181 0.000 0.848 272 Q CB -0.170 28.674 28.738 0.177 0.000 0.931 272 Q HN 0.471 nan 8.270 nan 0.000 0.470 273 L N 0.291 121.663 121.223 0.248 0.000 2.012 273 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 273 L C 2.327 179.355 176.870 0.264 0.000 1.073 273 L CA 1.499 56.530 54.840 0.318 0.000 0.748 273 L CB -0.902 41.325 42.059 0.281 0.000 0.891 273 L HN 0.298 nan 8.230 nan 0.000 0.431 274 G N -0.566 108.354 108.800 0.200 0.000 2.422 274 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.218 274 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.218 274 G C 1.579 176.563 174.900 0.140 0.000 1.146 274 G CA 0.718 45.926 45.100 0.179 0.000 0.769 274 G HN 0.499 nan 8.290 nan 0.000 0.547 275 G N 0.102 108.981 108.800 0.132 0.000 2.448 275 G HA2 0.001 3.961 3.960 -0.000 0.000 0.218 275 G HA3 0.001 3.961 3.960 -0.000 0.000 0.218 275 G C 1.684 176.598 174.900 0.024 0.000 1.135 275 G CA 0.499 45.650 45.100 0.085 0.000 0.784 275 G HN 0.423 nan 8.290 nan 0.000 0.543 276 L N -1.817 119.381 121.223 -0.041 0.000 2.269 276 L HA 0.265 4.604 4.340 -0.000 0.000 0.200 276 L C 1.827 178.476 176.870 -0.368 0.000 1.069 276 L CA 0.453 55.122 54.840 -0.285 0.000 0.804 276 L CB 0.335 42.068 42.059 -0.544 0.000 0.987 276 L HN 0.228 nan 8.230 nan 0.000 0.468 277 Y N -1.499 118.837 120.300 0.061 0.000 2.467 277 Y HA 0.134 4.684 4.550 -0.000 0.000 0.250 277 Y C 0.195 176.124 175.900 0.047 0.000 1.155 277 Y CA -0.830 57.299 58.100 0.048 0.000 1.249 277 Y CB 0.096 38.587 38.460 0.052 0.000 1.146 277 Y HN 0.071 nan 8.280 nan 0.000 0.524 278 D N 0.643 121.137 120.400 0.155 0.000 2.882 278 D HA -0.229 4.411 4.640 -0.000 0.000 0.229 278 D C 0.187 176.561 176.300 0.123 0.000 1.167 278 D CA 0.999 55.070 54.000 0.119 0.000 0.759 278 D CB -1.326 39.524 40.800 0.083 0.000 1.088 278 D HN 0.526 nan 8.370 nan 0.000 0.425 279 M N -1.970 117.721 119.600 0.152 0.000 2.228 279 M HA 0.438 4.918 4.480 -0.000 0.000 0.351 279 M C -2.181 174.171 176.300 0.087 0.000 1.233 279 M CA -1.211 54.153 55.300 0.107 0.000 1.129 279 M CB 0.531 33.190 32.600 0.099 0.000 1.604 279 M HN -0.338 nan 8.290 nan 0.000 0.457 280 P HA -0.088 nan 4.420 nan 0.000 0.259 280 P C -0.020 177.316 177.300 0.060 0.000 1.163 280 P CA 0.617 63.756 63.100 0.064 0.000 0.760 280 P CB 0.182 31.903 31.700 0.035 0.000 0.762 281 H N 3.747 122.819 119.070 0.004 0.000 2.362 281 H HA -0.227 4.329 4.556 -0.000 0.000 0.294 281 H C 2.047 177.313 175.328 -0.103 0.000 1.113 281 H CA 2.696 58.722 56.048 -0.038 0.000 1.253 281 H CB -0.536 29.227 29.762 0.002 0.000 1.363 281 H HN 0.541 nan 8.280 nan 0.000 0.494 282 G N -0.222 108.538 108.800 -0.067 0.000 2.433 282 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.216 282 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.216 282 G C 1.904 176.708 174.900 -0.161 0.000 1.186 282 G CA 1.944 46.964 45.100 -0.132 0.000 0.779 282 G HN 0.549 nan 8.290 nan 0.000 0.543 283 V N -0.672 119.185 119.914 -0.095 0.000 2.427 283 V HA 0.101 4.221 4.120 -0.000 0.000 0.248 283 V C 2.960 178.992 176.094 -0.103 0.000 1.051 283 V CA 1.847 64.098 62.300 -0.082 0.000 1.048 283 V CB -1.106 30.691 31.823 -0.043 0.000 0.666 283 V HN 0.429 nan 8.190 nan 0.000 0.456 284 A N 1.264 124.012 122.820 -0.120 0.000 1.865 284 A HA -0.301 4.019 4.320 -0.000 0.000 0.217 284 A C 2.082 179.546 177.584 -0.200 0.000 1.191 284 A CA 2.613 54.577 52.037 -0.121 0.000 0.623 284 A CB -1.282 17.655 19.000 -0.104 0.000 0.826 284 A HN 0.708 nan 8.150 nan 0.000 0.444 285 N N -0.241 118.239 118.700 -0.367 0.000 2.069 285 N HA -0.098 4.642 4.740 -0.000 0.000 0.191 285 N C 2.008 177.385 175.510 -0.222 0.000 1.031 285 N CA 1.259 54.071 53.050 -0.397 0.000 0.852 285 N CB -0.275 37.843 38.487 -0.616 0.000 1.018 285 N HN 0.509 nan 8.380 nan 0.000 0.423 286 A N 0.630 123.341 122.820 -0.182 0.000 1.865 286 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 286 A C 2.322 179.864 177.584 -0.069 0.000 1.191 286 A CA 1.480 53.449 52.037 -0.113 0.000 0.623 286 A CB -1.129 17.813 19.000 -0.098 0.000 0.826 286 A HN 0.232 nan 8.150 nan 0.000 0.444 287 V N -0.860 119.021 119.914 -0.055 0.000 2.720 287 V HA -0.153 3.967 4.120 -0.000 0.000 0.256 287 V C 2.157 178.288 176.094 0.060 0.000 1.082 287 V CA 2.046 64.343 62.300 -0.005 0.000 1.101 287 V CB -0.389 31.425 31.823 -0.015 0.000 0.693 287 V HN 0.428 nan 8.190 nan 0.000 0.479 288 L N -1.092 120.133 121.223 0.003 0.000 2.249 288 L HA 0.130 4.470 4.340 -0.000 0.000 0.207 288 L C 2.088 178.982 176.870 0.039 0.000 1.090 288 L CA 1.343 56.189 54.840 0.011 0.000 0.802 288 L CB -0.783 41.218 42.059 -0.098 0.000 0.947 288 L HN 0.259 nan 8.230 nan 0.000 0.453 289 L N 0.382 121.596 121.223 -0.014 0.000 1.997 289 L HA -0.285 4.055 4.340 -0.000 0.000 0.227 289 L C -0.291 176.575 176.870 -0.006 0.000 1.087 289 L CA 2.284 57.116 54.840 -0.013 0.000 0.797 289 L CB -1.322 40.716 42.059 -0.035 0.000 0.902 289 L HN 0.229 nan 8.230 nan 0.000 0.441 290 P HA -0.131 nan 4.420 nan 0.000 0.216 290 P C 1.021 178.205 177.300 -0.194 0.000 1.153 290 P CA 1.622 64.617 63.100 -0.175 0.000 0.848 290 P CB -0.165 31.332 31.700 -0.338 0.000 0.787 291 H N -1.485 117.571 119.070 -0.023 0.000 2.423 291 H HA -0.032 4.524 4.556 -0.000 0.000 0.297 291 H C 1.749 177.073 175.328 -0.006 0.000 1.075 291 H CA 0.884 56.917 56.048 -0.025 0.000 1.342 291 H CB -0.915 28.816 29.762 -0.051 0.000 1.395 291 H HN -0.076 nan 8.280 nan 0.000 0.530 292 V N 0.532 120.506 119.914 0.100 0.000 2.488 292 V HA -0.129 3.991 4.120 -0.000 0.000 0.246 292 V C 2.553 178.744 176.094 0.162 0.000 1.046 292 V CA 1.312 63.681 62.300 0.115 0.000 1.053 292 V CB -0.840 31.027 31.823 0.074 0.000 0.679 292 V HN 0.554 nan 8.190 nan 0.000 0.458 293 A N 0.691 123.579 122.820 0.114 0.000 1.933 293 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 293 A C 2.399 179.892 177.584 -0.153 0.000 1.175 293 A CA 2.137 54.257 52.037 0.137 0.000 0.628 293 A CB -0.551 18.586 19.000 0.228 0.000 0.814 293 A HN 0.521 nan 8.150 nan 0.000 0.444 294 R N -2.007 118.427 120.500 -0.111 0.000 2.092 294 R HA -0.171 4.168 4.340 -0.000 0.000 0.231 294 R C 2.032 178.270 176.300 -0.103 0.000 1.119 294 R CA 1.769 57.769 56.100 -0.166 0.000 0.970 294 R CB -0.520 29.730 30.300 -0.085 0.000 0.864 294 R HN 0.600 nan 8.270 nan 0.000 0.440 295 Y N 1.206 121.442 120.300 -0.105 0.000 2.200 295 Y HA -0.111 4.439 4.550 -0.000 0.000 0.290 295 Y C 1.472 177.317 175.900 -0.092 0.000 1.137 295 Y CA 1.816 59.876 58.100 -0.066 0.000 1.163 295 Y CB -0.135 38.320 38.460 -0.008 0.000 0.988 295 Y HN 0.144 nan 8.280 nan 0.000 0.518 296 N N 0.643 119.286 118.700 -0.096 0.000 2.457 296 N HA -0.118 4.622 4.740 -0.000 0.000 0.180 296 N C 1.918 177.305 175.510 -0.206 0.000 1.050 296 N CA 0.864 53.831 53.050 -0.138 0.000 0.906 296 N CB -0.441 38.118 38.487 0.120 0.000 0.968 296 N HN 0.475 nan 8.380 nan 0.000 0.445 297 L N 1.548 122.488 121.223 -0.471 0.000 2.034 297 L HA -0.236 4.104 4.340 -0.000 0.000 0.217 297 L C 2.024 178.749 176.870 -0.242 0.000 1.077 297 L CA 1.528 55.991 54.840 -0.629 0.000 0.769 297 L CB -0.388 41.304 42.059 -0.612 0.000 0.890 297 L HN 0.209 nan 8.230 nan 0.000 0.435 298 I N -2.959 117.484 120.570 -0.212 0.000 2.567 298 I HA -0.159 4.011 4.170 -0.000 0.000 0.257 298 I C 2.357 178.417 176.117 -0.096 0.000 1.184 298 I CA 1.318 62.534 61.300 -0.139 0.000 1.451 298 I CB -0.736 37.174 38.000 -0.150 0.000 1.089 298 I HN 0.192 nan 8.210 nan 0.000 0.441 299 A N 1.099 123.863 122.820 -0.092 0.000 1.930 299 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 299 A C 1.333 178.913 177.584 -0.008 0.000 1.175 299 A CA 1.578 53.583 52.037 -0.055 0.000 0.627 299 A CB -0.355 18.609 19.000 -0.059 0.000 0.815 299 A HN 0.585 nan 8.150 nan 0.000 0.443 300 N N -1.763 116.973 118.700 0.061 0.000 2.824 300 N HA 0.226 4.966 4.740 -0.000 0.000 0.224 300 N C -2.730 172.890 175.510 0.183 0.000 1.418 300 N CA -1.177 51.919 53.050 0.077 0.000 0.743 300 N CB 0.986 39.485 38.487 0.020 0.000 1.395 300 N HN -0.143 nan 8.380 nan 0.000 0.548 301 P HA -0.082 nan 4.420 nan 0.000 0.216 301 P C 0.771 178.151 177.300 0.133 0.000 1.150 301 P CA 1.285 64.454 63.100 0.114 0.000 0.837 301 P CB 0.638 32.357 31.700 0.032 0.000 0.786 302 E N -0.346 119.897 120.200 0.072 0.000 2.110 302 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 302 E C 1.848 178.481 176.600 0.055 0.000 0.988 302 E CA 1.138 57.568 56.400 0.049 0.000 0.804 302 E CB -0.522 29.186 29.700 0.013 0.000 0.745 302 E HN 0.260 nan 8.360 nan 0.000 0.458 303 K N -0.695 119.717 120.400 0.021 0.000 2.296 303 K HA -0.007 4.313 4.320 -0.000 0.000 0.200 303 K C 1.558 178.148 176.600 -0.016 0.000 1.048 303 K CA 0.552 56.811 56.287 -0.048 0.000 0.966 303 K CB -0.018 32.282 32.500 -0.334 0.000 0.754 303 K HN 0.140 nan 8.250 nan 0.000 0.466 304 F N 0.952 120.931 119.950 0.047 0.000 2.234 304 F HA -0.058 4.469 4.527 -0.000 0.000 0.296 304 F C 2.423 178.247 175.800 0.040 0.000 1.089 304 F CA 0.810 58.839 58.000 0.049 0.000 1.343 304 F CB -0.359 38.649 39.000 0.013 0.000 1.040 304 F HN -0.016 nan 8.300 nan 0.000 0.498 305 A N 0.151 123.087 122.820 0.193 0.000 1.948 305 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 305 A C 1.918 179.549 177.584 0.079 0.000 1.177 305 A CA 2.247 54.349 52.037 0.109 0.000 0.636 305 A CB -0.818 18.229 19.000 0.078 0.000 0.815 305 A HN 0.274 nan 8.150 nan 0.000 0.449 306 D N -0.113 120.340 120.400 0.089 0.000 2.117 306 D HA -0.105 4.535 4.640 -0.000 0.000 0.197 306 D C 1.816 178.125 176.300 0.015 0.000 0.987 306 D CA 1.130 55.174 54.000 0.072 0.000 0.829 306 D CB -0.349 40.556 40.800 0.174 0.000 0.961 306 D HN 0.547 nan 8.370 nan 0.000 0.460 307 I N 1.115 121.698 120.570 0.021 0.000 2.179 307 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 307 I C 2.473 178.587 176.117 -0.005 0.000 1.088 307 I CA 1.024 62.304 61.300 -0.034 0.000 1.357 307 I CB -0.205 37.772 38.000 -0.039 0.000 1.051 307 I HN -0.077 nan 8.210 nan 0.000 0.409 308 A N 0.218 123.061 122.820 0.039 0.000 1.908 308 A HA -0.297 4.023 4.320 -0.000 0.000 0.218 308 A C 2.296 179.883 177.584 0.005 0.000 1.181 308 A CA 2.157 54.212 52.037 0.030 0.000 0.627 308 A CB -0.707 18.320 19.000 0.046 0.000 0.818 308 A HN 0.492 nan 8.150 nan 0.000 0.445 309 E N -0.827 119.374 120.200 0.002 0.000 2.051 309 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 309 E C 1.790 178.371 176.600 -0.031 0.000 0.991 309 E CA 1.085 57.479 56.400 -0.011 0.000 0.799 309 E CB -0.153 29.544 29.700 -0.006 0.000 0.748 309 E HN 0.374 nan 8.360 nan 0.000 0.449 310 L N 0.319 121.511 121.223 -0.051 0.000 2.127 310 L HA -0.143 4.197 4.340 -0.000 0.000 0.211 310 L C 2.088 178.920 176.870 -0.063 0.000 1.089 310 L CA 1.611 56.404 54.840 -0.078 0.000 0.757 310 L CB -0.382 41.598 42.059 -0.131 0.000 0.899 310 L HN 0.313 nan 8.230 nan 0.000 0.434 311 M N -1.411 118.161 119.600 -0.045 0.000 2.568 311 M HA 0.215 4.695 4.480 -0.000 0.000 0.226 311 M C 1.175 177.460 176.300 -0.025 0.000 1.148 311 M CA 0.620 55.899 55.300 -0.035 0.000 1.007 311 M CB -0.197 32.389 32.600 -0.024 0.000 1.651 311 M HN 0.370 nan 8.290 nan 0.000 0.488 312 G N 0.923 109.708 108.800 -0.025 0.000 2.147 312 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.244 312 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.244 312 G C -0.253 174.640 174.900 -0.012 0.000 1.005 312 G CA -0.223 44.865 45.100 -0.020 0.000 0.713 312 G HN 0.455 nan 8.290 nan 0.000 0.515 313 E N 0.114 120.309 120.200 -0.009 0.000 2.343 313 E HA 0.239 4.589 4.350 -0.000 0.000 0.269 313 E C 0.230 176.828 176.600 -0.002 0.000 1.047 313 E CA -0.745 55.653 56.400 -0.003 0.000 0.874 313 E CB 0.785 30.487 29.700 0.002 0.000 1.033 313 E HN 0.244 nan 8.360 nan 0.000 0.409 314 N N 2.475 121.175 118.700 -0.001 0.000 2.422 314 N HA 0.056 4.796 4.740 -0.000 0.000 0.264 314 N C -0.025 175.486 175.510 0.002 0.000 1.063 314 N CA -0.144 52.905 53.050 -0.001 0.000 0.959 314 N CB 0.403 38.889 38.487 -0.001 0.000 1.087 314 N HN 0.292 nan 8.380 nan 0.000 0.483 315 I N 2.499 123.071 120.570 0.003 0.000 4.139 315 I HA 0.006 4.176 4.170 -0.000 0.000 0.335 315 I C 1.694 177.814 176.117 0.005 0.000 1.327 315 I CA 0.271 61.575 61.300 0.007 0.000 1.112 315 I CB -1.097 36.909 38.000 0.010 0.000 1.058 315 I HN 0.466 nan 8.210 nan 0.000 0.396 316 T N 1.467 116.023 114.554 0.003 0.000 2.564 316 T HA -0.235 4.115 4.350 -0.000 0.000 0.264 316 T C 1.614 176.316 174.700 0.002 0.000 1.100 316 T CA 2.203 64.304 62.100 0.002 0.000 1.171 316 T CB -0.540 68.329 68.868 0.001 0.000 0.863 316 T HN 0.496 nan 8.240 nan 0.000 0.430 317 G N 0.393 109.194 108.800 0.002 0.000 3.284 317 G HA2 0.464 4.424 3.960 -0.000 0.000 0.236 317 G HA3 0.464 4.424 3.960 -0.000 0.000 0.236 317 G C 0.152 175.054 174.900 0.002 0.000 1.158 317 G CA -0.311 44.790 45.100 0.002 0.000 0.774 317 G HN 0.380 nan 8.290 nan 0.000 0.545 318 L N 1.990 123.216 121.223 0.004 0.000 2.334 318 L HA 0.346 4.686 4.340 -0.000 0.000 0.277 318 L C 1.146 178.019 176.870 0.005 0.000 1.075 318 L CA -0.762 54.081 54.840 0.004 0.000 0.804 318 L CB 1.515 43.578 42.059 0.006 0.000 1.174 318 L HN 0.189 nan 8.230 nan 0.000 0.438 319 S N 0.789 116.491 115.700 0.003 0.000 2.569 319 S HA -0.020 4.450 4.470 -0.000 0.000 0.274 319 S C 1.133 175.737 174.600 0.007 0.000 1.353 319 S CA -0.104 58.098 58.200 0.003 0.000 1.023 319 S CB 0.818 64.018 63.200 -0.000 0.000 0.876 319 S HN 0.691 nan 8.310 nan 0.000 0.540 320 T N 2.165 116.724 114.554 0.009 0.000 2.684 320 T HA -0.099 4.251 4.350 -0.000 0.000 0.267 320 T C 1.731 176.441 174.700 0.017 0.000 1.036 320 T CA 1.826 63.937 62.100 0.017 0.000 1.148 320 T CB -0.613 68.265 68.868 0.016 0.000 0.863 320 T HN 0.539 nan 8.240 nan 0.000 0.436 321 L N 0.717 121.942 121.223 0.004 0.000 2.083 321 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 321 L C 2.501 179.366 176.870 -0.008 0.000 1.083 321 L CA 1.178 56.013 54.840 -0.008 0.000 0.752 321 L CB -0.538 41.511 42.059 -0.018 0.000 0.899 321 L HN 0.132 nan 8.230 nan 0.000 0.433 322 D N -0.058 120.340 120.400 -0.003 0.000 2.144 322 D HA -0.120 4.520 4.640 -0.000 0.000 0.200 322 D C 2.230 178.534 176.300 0.006 0.000 0.978 322 D CA 1.377 55.375 54.000 -0.002 0.000 0.833 322 D CB -0.003 40.796 40.800 -0.001 0.000 0.961 322 D HN 0.286 nan 8.370 nan 0.000 0.470 323 A N 0.932 123.761 122.820 0.015 0.000 1.877 323 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 323 A C 2.315 179.927 177.584 0.046 0.000 1.186 323 A CA 2.220 54.274 52.037 0.028 0.000 0.620 323 A CB -0.879 18.140 19.000 0.032 0.000 0.822 323 A HN 0.221 nan 8.150 nan 0.000 0.443 324 A N -0.512 122.341 122.820 0.055 0.000 1.917 324 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 324 A C 1.964 179.560 177.584 0.021 0.000 1.182 324 A CA 1.874 53.959 52.037 0.081 0.000 0.633 324 A CB -0.517 18.511 19.000 0.046 0.000 0.819 324 A HN 0.492 nan 8.150 nan 0.000 0.448 325 E N 0.020 120.212 120.200 -0.014 0.000 2.118 325 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 325 E C 1.958 178.552 176.600 -0.009 0.000 0.992 325 E CA 1.226 57.607 56.400 -0.031 0.000 0.804 325 E CB -0.242 29.441 29.700 -0.028 0.000 0.741 325 E HN 0.640 nan 8.360 nan 0.000 0.458 326 K N 0.116 120.522 120.400 0.010 0.000 2.148 326 K HA -0.061 4.259 4.320 -0.000 0.000 0.204 326 K C 2.105 178.722 176.600 0.028 0.000 1.050 326 K CA 0.837 57.132 56.287 0.013 0.000 0.942 326 K CB -0.067 32.442 32.500 0.015 0.000 0.724 326 K HN 0.022 nan 8.250 nan 0.000 0.446 327 A N 1.716 124.574 122.820 0.064 0.000 1.908 327 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 327 A C 2.008 179.639 177.584 0.078 0.000 1.181 327 A CA 1.289 53.388 52.037 0.104 0.000 0.627 327 A CB -0.372 18.770 19.000 0.237 0.000 0.818 327 A HN 0.090 nan 8.150 nan 0.000 0.445 328 I N -0.110 120.482 120.570 0.036 0.000 2.202 328 I HA -0.176 3.994 4.170 -0.000 0.000 0.242 328 I C 2.959 179.055 176.117 -0.035 0.000 1.091 328 I CA 1.331 62.621 61.300 -0.017 0.000 1.368 328 I CB -1.800 36.154 38.000 -0.077 0.000 1.058 328 I HN 0.342 nan 8.210 nan 0.000 0.410 329 A N 1.055 123.857 122.820 -0.029 0.000 1.940 329 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 329 A C 2.542 180.112 177.584 -0.024 0.000 1.176 329 A CA 2.218 54.237 52.037 -0.030 0.000 0.631 329 A CB -0.768 18.219 19.000 -0.021 0.000 0.814 329 A HN 0.434 nan 8.150 nan 0.000 0.446 330 A N -0.370 122.444 122.820 -0.010 0.000 1.929 330 A HA 0.029 4.349 4.320 -0.000 0.000 0.216 330 A C 2.111 179.686 177.584 -0.014 0.000 1.176 330 A CA 1.280 53.311 52.037 -0.009 0.000 0.628 330 A CB -0.501 18.499 19.000 0.001 0.000 0.816 330 A HN 0.486 nan 8.150 nan 0.000 0.444 331 I N -0.647 119.916 120.570 -0.010 0.000 2.142 331 I HA -0.228 3.942 4.170 -0.000 0.000 0.240 331 I C 2.876 178.968 176.117 -0.042 0.000 1.078 331 I CA 1.931 63.220 61.300 -0.019 0.000 1.343 331 I CB -0.409 37.588 38.000 -0.005 0.000 1.046 331 I HN 0.459 nan 8.210 nan 0.000 0.405 332 T N 0.257 114.776 114.554 -0.059 0.000 2.867 332 T HA -0.202 4.148 4.350 -0.000 0.000 0.268 332 T C 2.143 176.810 174.700 -0.056 0.000 1.057 332 T CA 1.151 63.205 62.100 -0.076 0.000 1.136 332 T CB -0.216 68.585 68.868 -0.111 0.000 0.874 332 T HN 0.205 nan 8.240 nan 0.000 0.466 333 R N -0.117 120.358 120.500 -0.042 0.000 2.083 333 R HA -0.071 4.269 4.340 -0.000 0.000 0.237 333 R C 2.474 178.756 176.300 -0.031 0.000 1.137 333 R CA 1.760 57.841 56.100 -0.032 0.000 0.951 333 R CB -0.728 29.558 30.300 -0.023 0.000 0.851 333 R HN 0.485 nan 8.270 nan 0.000 0.434 334 L N 0.617 121.823 121.223 -0.030 0.000 2.012 334 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 334 L C 2.385 179.235 176.870 -0.033 0.000 1.073 334 L CA 2.290 57.114 54.840 -0.028 0.000 0.748 334 L CB -0.867 41.176 42.059 -0.026 0.000 0.891 334 L HN 0.100 nan 8.230 nan 0.000 0.431 335 S N -1.003 114.672 115.700 -0.042 0.000 2.370 335 S HA -0.256 4.214 4.470 -0.000 0.000 0.226 335 S C 2.022 176.593 174.600 -0.047 0.000 1.033 335 S CA 2.001 60.172 58.200 -0.048 0.000 1.011 335 S CB -0.275 62.889 63.200 -0.060 0.000 0.852 335 S HN 0.546 nan 8.310 nan 0.000 0.457 336 M N 0.626 120.198 119.600 -0.047 0.000 2.156 336 M HA -0.053 4.427 4.480 -0.000 0.000 0.264 336 M C 1.721 178.001 176.300 -0.032 0.000 1.067 336 M CA 1.394 56.668 55.300 -0.043 0.000 1.131 336 M CB -0.389 32.186 32.600 -0.042 0.000 1.368 336 M HN 0.195 nan 8.290 nan 0.000 0.416 337 D N 0.771 121.154 120.400 -0.028 0.000 2.182 337 D HA -0.126 4.514 4.640 -0.000 0.000 0.201 337 D C 1.563 177.851 176.300 -0.020 0.000 0.986 337 D CA 1.254 55.241 54.000 -0.021 0.000 0.847 337 D CB -0.246 40.543 40.800 -0.018 0.000 0.942 337 D HN 0.563 nan 8.370 nan 0.000 0.467 338 I N -4.695 115.861 120.570 -0.023 0.000 3.928 338 I HA 0.396 4.566 4.170 -0.000 0.000 0.335 338 I C 1.185 177.287 176.117 -0.024 0.000 1.325 338 I CA 0.278 61.565 61.300 -0.022 0.000 1.107 338 I CB 0.429 38.416 38.000 -0.021 0.000 1.014 338 I HN -0.021 nan 8.210 nan 0.000 0.400 339 G N 1.866 110.649 108.800 -0.027 0.000 2.157 339 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.248 339 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.248 339 G C 0.134 175.013 174.900 -0.035 0.000 0.979 339 G CA -0.093 44.990 45.100 -0.028 0.000 0.650 339 G HN 0.324 nan 8.290 nan 0.000 0.529 340 I N 2.523 123.068 120.570 -0.041 0.000 2.741 340 I HA 0.132 4.302 4.170 -0.000 0.000 0.288 340 I C -1.263 174.819 176.117 -0.058 0.000 1.192 340 I CA -1.923 59.348 61.300 -0.048 0.000 1.426 340 I CB -0.231 37.737 38.000 -0.054 0.000 1.367 340 I HN 0.020 nan 8.210 nan 0.000 0.563 341 P HA 0.028 nan 4.420 nan 0.000 0.264 341 P C 0.050 177.291 177.300 -0.099 0.000 1.193 341 P CA -0.139 62.921 63.100 -0.067 0.000 0.763 341 P CB 0.760 32.430 31.700 -0.050 0.000 0.810 342 Q N 1.335 121.032 119.800 -0.172 0.000 2.302 342 Q HA -0.007 4.333 4.340 -0.000 0.000 0.202 342 Q C 0.155 175.917 176.000 -0.396 0.000 0.936 342 Q CA 1.180 56.798 55.803 -0.308 0.000 0.886 342 Q CB -0.013 28.445 28.738 -0.467 0.000 0.986 342 Q HN 0.706 nan 8.270 nan 0.000 0.487 343 H N -0.345 118.689 119.070 -0.059 0.000 2.547 343 H HA 0.253 4.809 4.556 -0.000 0.000 0.342 343 H C 0.833 176.059 175.328 -0.170 0.000 1.048 343 H CA -0.416 55.557 56.048 -0.125 0.000 1.204 343 H CB 1.683 31.339 29.762 -0.177 0.000 1.493 343 H HN -0.115 nan 8.280 nan 0.000 0.511 344 L N 1.720 122.926 121.223 -0.028 0.000 2.187 344 L HA -0.172 4.168 4.340 -0.000 0.000 0.213 344 L C 2.666 179.430 176.870 -0.176 0.000 1.100 344 L CA 1.122 55.945 54.840 -0.028 0.000 0.765 344 L CB -0.212 41.954 42.059 0.179 0.000 0.904 344 L HN 0.623 nan 8.230 nan 0.000 0.437 345 R N 0.351 120.520 120.500 -0.552 0.000 2.139 345 R HA -0.207 4.133 4.340 -0.000 0.000 0.243 345 R C 1.521 177.657 176.300 -0.275 0.000 1.145 345 R CA 1.870 57.561 56.100 -0.682 0.000 0.976 345 R CB -0.123 29.515 30.300 -1.103 0.000 0.866 345 R HN 0.403 nan 8.270 nan 0.000 0.449 346 D N -0.169 120.119 120.400 -0.187 0.000 2.289 346 D HA -0.068 4.572 4.640 -0.000 0.000 0.207 346 D C 1.090 177.338 176.300 -0.086 0.000 0.966 346 D CA 0.518 54.456 54.000 -0.105 0.000 0.868 346 D CB 0.242 41.005 40.800 -0.061 0.000 0.943 346 D HN 0.205 nan 8.370 nan 0.000 0.514 347 L N -0.278 120.885 121.223 -0.100 0.000 2.611 347 L HA 0.251 4.591 4.340 -0.000 0.000 0.229 347 L C 1.481 178.269 176.870 -0.137 0.000 1.137 347 L CA 0.418 55.202 54.840 -0.092 0.000 0.901 347 L CB -0.735 41.277 42.059 -0.078 0.000 1.098 347 L HN 0.091 nan 8.230 nan 0.000 0.456 348 G N -0.189 108.521 108.800 -0.150 0.000 2.131 348 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.223 348 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.223 348 G C 0.261 174.959 174.900 -0.336 0.000 0.990 348 G CA 0.147 45.153 45.100 -0.156 0.000 0.671 348 G HN 0.131 nan 8.290 nan 0.000 0.521 349 V N 0.460 120.138 119.914 -0.393 0.000 2.686 349 V HA 0.486 4.606 4.120 -0.000 0.000 0.295 349 V C 0.659 176.747 176.094 -0.011 0.000 1.055 349 V CA 0.097 62.088 62.300 -0.515 0.000 1.050 349 V CB 1.511 33.226 31.823 -0.180 0.000 0.984 349 V HN 0.319 nan 8.190 nan 0.000 0.482 350 K N 2.952 123.335 120.400 -0.028 0.000 2.345 350 K HA 0.393 4.713 4.320 -0.000 0.000 0.255 350 K C 0.595 176.880 176.600 -0.525 0.000 0.934 350 K CA -0.622 55.598 56.287 -0.112 0.000 0.801 350 K CB 2.347 34.831 32.500 -0.026 0.000 1.137 350 K HN 0.607 nan 8.250 nan 0.000 0.424 351 E N 0.496 120.176 120.200 -0.867 0.000 2.153 351 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 351 E C 1.302 177.288 176.600 -1.023 0.000 0.988 351 E CA 1.803 57.310 56.400 -1.488 0.000 0.811 351 E CB 0.049 29.072 29.700 -1.127 0.000 0.746 351 E HN 0.690 nan 8.360 nan 0.000 0.466 352 T N -0.532 113.707 114.554 -0.524 0.000 3.007 352 T HA -0.103 4.247 4.350 -0.000 0.000 0.270 352 T C 1.190 175.754 174.700 -0.226 0.000 1.107 352 T CA 0.825 62.747 62.100 -0.297 0.000 1.118 352 T CB -0.005 68.754 68.868 -0.182 0.000 0.889 352 T HN -0.019 nan 8.240 nan 0.000 0.506 353 D N 0.135 120.373 120.400 -0.271 0.000 2.340 353 D HA 0.140 4.780 4.640 -0.000 0.000 0.220 353 D C 1.061 177.356 176.300 -0.008 0.000 1.039 353 D CA 0.073 54.016 54.000 -0.096 0.000 0.866 353 D CB -0.071 40.720 40.800 -0.015 0.000 0.913 353 D HN 0.301 nan 8.370 nan 0.000 0.523 354 F N 1.178 121.020 119.950 -0.180 0.000 2.075 354 F HA -0.037 4.490 4.527 -0.000 0.000 0.297 354 F C -0.335 175.401 175.800 -0.107 0.000 1.113 354 F CA 0.244 58.089 58.000 -0.259 0.000 1.218 354 F CB -2.197 36.705 39.000 -0.163 0.000 0.984 354 F HN 0.057 nan 8.300 nan 0.000 0.472 355 P HA -0.252 nan 4.420 nan 0.000 0.216 355 P C 1.708 179.073 177.300 0.109 0.000 1.157 355 P CA 1.699 64.867 63.100 0.113 0.000 0.880 355 P CB -0.382 31.367 31.700 0.083 0.000 0.791 356 Y N -0.501 119.797 120.300 -0.003 0.000 2.181 356 Y HA -0.146 4.404 4.550 -0.000 0.000 0.288 356 Y C 2.293 178.193 175.900 -0.000 0.000 1.146 356 Y CA 1.624 59.717 58.100 -0.011 0.000 1.164 356 Y CB -0.858 37.581 38.460 -0.036 0.000 0.982 356 Y HN -0.183 nan 8.280 nan 0.000 0.515 357 M N -0.505 119.054 119.600 -0.070 0.000 2.229 357 M HA -0.160 4.320 4.480 -0.000 0.000 0.264 357 M C 2.375 178.674 176.300 -0.002 0.000 1.063 357 M CA 1.462 56.688 55.300 -0.125 0.000 1.114 357 M CB -0.333 32.130 32.600 -0.229 0.000 1.387 357 M HN 0.455 nan 8.290 nan 0.000 0.420 358 A N -0.132 122.721 122.820 0.055 0.000 1.930 358 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 358 A C 2.005 179.565 177.584 -0.040 0.000 1.175 358 A CA 1.659 53.736 52.037 0.067 0.000 0.627 358 A CB -0.646 18.403 19.000 0.083 0.000 0.815 358 A HN 0.542 nan 8.150 nan 0.000 0.443 359 E N -0.588 119.565 120.200 -0.078 0.000 2.047 359 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 359 E C 1.991 178.514 176.600 -0.128 0.000 0.987 359 E CA 1.381 57.725 56.400 -0.094 0.000 0.799 359 E CB -0.177 29.470 29.700 -0.089 0.000 0.752 359 E HN 0.512 nan 8.360 nan 0.000 0.449 360 M N 0.334 119.801 119.600 -0.222 0.000 2.132 360 M HA -0.074 4.406 4.480 -0.000 0.000 0.263 360 M C 2.523 178.774 176.300 -0.082 0.000 1.065 360 M CA 1.291 56.478 55.300 -0.187 0.000 1.122 360 M CB -0.934 31.477 32.600 -0.315 0.000 1.365 360 M HN 0.173 nan 8.290 nan 0.000 0.411 361 A N 0.361 123.141 122.820 -0.067 0.000 1.940 361 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 361 A C 2.248 179.768 177.584 -0.107 0.000 1.176 361 A CA 1.194 53.199 52.037 -0.053 0.000 0.631 361 A CB -0.876 18.086 19.000 -0.063 0.000 0.814 361 A HN 0.456 nan 8.150 nan 0.000 0.446 362 L N -1.265 119.885 121.223 -0.121 0.000 2.217 362 L HA -0.059 4.281 4.340 -0.000 0.000 0.211 362 L C 1.892 178.754 176.870 -0.013 0.000 1.107 362 L CA 1.387 56.171 54.840 -0.093 0.000 0.783 362 L CB -0.250 41.767 42.059 -0.071 0.000 0.919 362 L HN 0.418 nan 8.230 nan 0.000 0.442 363 K N -0.902 119.488 120.400 -0.016 0.000 2.393 363 K HA -0.001 4.319 4.320 -0.000 0.000 0.193 363 K C 0.460 177.083 176.600 0.039 0.000 1.026 363 K CA -0.269 56.021 56.287 0.005 0.000 1.064 363 K CB 0.231 32.726 32.500 -0.009 0.000 0.833 363 K HN 0.217 nan 8.250 nan 0.000 0.521 364 D N -0.050 120.385 120.400 0.058 0.000 2.399 364 D HA -0.028 4.612 4.640 -0.000 0.000 0.241 364 D C 1.022 177.409 176.300 0.145 0.000 1.133 364 D CA 0.193 54.256 54.000 0.106 0.000 0.890 364 D CB 1.495 42.381 40.800 0.144 0.000 1.201 364 D HN 0.197 nan 8.370 nan 0.000 0.432 365 G N 3.429 112.322 108.800 0.156 0.000 2.442 365 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.219 365 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.219 365 G C 1.374 176.415 174.900 0.235 0.000 1.141 365 G CA 0.538 45.750 45.100 0.187 0.000 0.763 365 G HN 0.652 nan 8.290 nan 0.000 0.554 366 N N 0.576 119.420 118.700 0.240 0.000 2.453 366 N HA 0.094 4.834 4.740 -0.000 0.000 0.183 366 N C 2.305 177.985 175.510 0.284 0.000 1.041 366 N CA 0.539 53.738 53.050 0.249 0.000 0.900 366 N CB -0.043 38.601 38.487 0.262 0.000 0.961 366 N HN 0.370 nan 8.380 nan 0.000 0.443 367 A N 0.326 123.335 122.820 0.314 0.000 2.014 367 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 367 A C 1.751 179.621 177.584 0.477 0.000 1.163 367 A CA 0.549 52.848 52.037 0.436 0.000 0.652 367 A CB -0.540 18.646 19.000 0.310 0.000 0.808 367 A HN 0.311 nan 8.150 nan 0.000 0.449 368 F N 2.252 122.322 119.950 0.199 0.000 2.171 368 F HA -0.122 4.405 4.527 -0.000 0.000 0.300 368 F C 2.399 178.270 175.800 0.119 0.000 1.090 368 F CA 1.443 59.535 58.000 0.153 0.000 1.293 368 F CB -0.495 38.578 39.000 0.122 0.000 1.013 368 F HN 0.298 nan 8.300 nan 0.000 0.486 369 S N -0.885 114.875 115.700 0.099 0.000 2.593 369 S HA -0.019 4.451 4.470 -0.000 0.000 0.217 369 S C 0.768 175.352 174.600 -0.028 0.000 0.966 369 S CA -0.426 57.743 58.200 -0.051 0.000 0.914 369 S CB -1.019 62.187 63.200 0.009 0.000 0.776 369 S HN 0.410 nan 8.310 nan 0.000 0.523 370 N N 3.089 121.793 118.700 0.007 0.000 2.483 370 N HA 0.097 4.837 4.740 -0.000 0.000 0.264 370 N C -1.625 173.795 175.510 -0.149 0.000 1.197 370 N CA -1.192 51.791 53.050 -0.111 0.000 0.927 370 N CB 1.283 39.554 38.487 -0.360 0.000 1.065 370 N HN 0.094 nan 8.380 nan 0.000 0.461 371 P HA -0.079 nan 4.420 nan 0.000 0.226 371 P C 0.029 177.259 177.300 -0.116 0.000 1.153 371 P CA 1.009 64.049 63.100 -0.101 0.000 0.777 371 P CB 0.360 32.022 31.700 -0.064 0.000 0.794 372 R N 0.461 120.853 120.500 -0.180 0.000 2.437 372 R HA 0.353 4.693 4.340 -0.000 0.000 0.310 372 R C -0.412 175.824 176.300 -0.106 0.000 0.955 372 R CA -0.772 55.227 56.100 -0.169 0.000 0.851 372 R CB 1.093 31.216 30.300 -0.295 0.000 1.161 372 R HN -0.282 nan 8.270 nan 0.000 0.446 373 K N 2.713 123.126 120.400 0.021 0.000 2.316 373 K HA 0.274 4.594 4.320 -0.000 0.000 0.289 373 K C -0.180 176.568 176.600 0.246 0.000 1.070 373 K CA -0.095 56.285 56.287 0.155 0.000 0.928 373 K CB 1.132 33.717 32.500 0.142 0.000 1.039 373 K HN 0.780 nan 8.250 nan 0.000 0.480 374 G N 2.715 111.782 108.800 0.445 0.000 2.782 374 G HA2 0.358 4.318 3.960 -0.000 0.000 0.201 374 G HA3 0.358 4.318 3.960 -0.000 0.000 0.201 374 G C -0.811 174.243 174.900 0.257 0.000 1.374 374 G CA -0.580 44.789 45.100 0.448 0.000 1.039 374 G HN 0.855 nan 8.290 nan 0.000 0.576 375 N N -2.530 116.271 118.700 0.169 0.000 3.308 375 N HA 0.086 4.826 4.740 -0.000 0.000 0.276 375 N C 0.340 175.868 175.510 0.029 0.000 1.533 375 N CA -0.543 52.559 53.050 0.085 0.000 0.878 375 N CB 1.422 39.959 38.487 0.084 0.000 1.566 375 N HN 0.377 nan 8.380 nan 0.000 0.546 376 E N 0.381 120.593 120.200 0.021 0.000 2.058 376 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 376 E C 1.365 177.980 176.600 0.024 0.000 0.997 376 E CA 2.127 58.534 56.400 0.013 0.000 0.801 376 E CB -0.125 29.587 29.700 0.021 0.000 0.746 376 E HN 0.460 nan 8.360 nan 0.000 0.450 377 Q N 0.779 120.601 119.800 0.037 0.000 2.084 377 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 377 Q C 1.943 177.961 176.000 0.029 0.000 0.978 377 Q CA 1.330 57.159 55.803 0.042 0.000 0.844 377 Q CB -0.084 28.683 28.738 0.048 0.000 0.898 377 Q HN 0.294 nan 8.270 nan 0.000 0.426 378 E N 0.147 120.367 120.200 0.034 0.000 2.077 378 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 378 E C 1.920 178.440 176.600 -0.133 0.000 0.989 378 E CA 0.905 57.319 56.400 0.023 0.000 0.800 378 E CB -0.087 29.703 29.700 0.151 0.000 0.746 378 E HN 0.355 nan 8.360 nan 0.000 0.452 379 I N 0.871 121.345 120.570 -0.160 0.000 2.315 379 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 379 I C 2.481 178.501 176.117 -0.162 0.000 1.117 379 I CA 0.672 61.803 61.300 -0.281 0.000 1.404 379 I CB -0.199 37.626 38.000 -0.291 0.000 1.071 379 I HN 0.072 nan 8.210 nan 0.000 0.419 380 A N 0.773 123.594 122.820 0.002 0.000 1.933 380 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 380 A C 2.509 180.070 177.584 -0.038 0.000 1.175 380 A CA 1.863 53.953 52.037 0.088 0.000 0.628 380 A CB -0.713 18.357 19.000 0.117 0.000 0.814 380 A HN 0.432 nan 8.150 nan 0.000 0.444 381 A N -0.174 122.613 122.820 -0.055 0.000 1.969 381 A HA 0.005 4.325 4.320 -0.000 0.000 0.218 381 A C 2.042 179.550 177.584 -0.127 0.000 1.169 381 A CA 1.324 53.329 52.037 -0.055 0.000 0.635 381 A CB -0.552 18.444 19.000 -0.007 0.000 0.810 381 A HN 0.510 nan 8.150 nan 0.000 0.445 382 I N -1.855 118.574 120.570 -0.236 0.000 2.315 382 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 382 I C 2.143 178.029 176.117 -0.386 0.000 1.117 382 I CA 1.036 62.152 61.300 -0.308 0.000 1.404 382 I CB -0.394 37.336 38.000 -0.450 0.000 1.071 382 I HN 0.242 nan 8.210 nan 0.000 0.419 383 F N 1.234 120.896 119.950 -0.481 0.000 2.102 383 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 383 F C 2.781 178.155 175.800 -0.711 0.000 1.105 383 F CA 1.786 59.310 58.000 -0.794 0.000 1.239 383 F CB -0.690 37.395 39.000 -1.525 0.000 0.991 383 F HN -0.033 nan 8.300 nan 0.000 0.474 384 R N 0.510 120.798 120.500 -0.354 0.000 2.091 384 R HA -0.218 4.122 4.340 -0.000 0.000 0.238 384 R C 2.051 178.395 176.300 0.073 0.000 1.136 384 R CA 1.947 58.068 56.100 0.034 0.000 0.959 384 R CB -0.507 29.848 30.300 0.092 0.000 0.856 384 R HN 0.336 nan 8.270 nan 0.000 0.437 385 Q N -0.363 119.407 119.800 -0.050 0.000 2.135 385 Q HA -0.116 4.224 4.340 -0.000 0.000 0.204 385 Q C 2.058 177.863 176.000 -0.325 0.000 0.981 385 Q CA 1.792 57.542 55.803 -0.089 0.000 0.856 385 Q CB -0.097 28.608 28.738 -0.054 0.000 0.902 385 Q HN 0.556 nan 8.270 nan 0.000 0.425 386 A N -0.221 122.328 122.820 -0.452 0.000 2.167 386 A HA 0.004 4.324 4.320 -0.000 0.000 0.214 386 A C 0.702 178.284 177.584 -0.003 0.000 1.151 386 A CA -0.074 51.659 52.037 -0.506 0.000 0.735 386 A CB -0.197 18.592 19.000 -0.352 0.000 0.802 386 A HN 0.299 nan 8.150 nan 0.000 0.467 387 F N 0.000 119.953 119.950 0.005 0.000 2.286 387 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 387 F CA 0.000 58.083 58.000 0.138 0.000 1.383 387 F CB 0.000 39.169 39.000 0.282 0.000 1.145 387 F HN 0.000 nan 8.300 nan 0.000 0.574