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_J 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 0.000 175.945 176.300 -0.592 0.000 0.893 4 R CA 0.000 55.891 56.100 -0.349 0.000 0.921 4 R CB 0.000 30.192 30.300 -0.181 0.000 0.687 5 M N 1.498 120.651 119.600 -0.745 0.000 2.535 5 M HA 0.621 5.103 4.480 0.004 0.000 0.314 5 M C -1.731 174.058 176.300 -0.852 0.000 1.153 5 M CA -0.782 54.131 55.300 -0.644 0.000 0.924 5 M CB 2.088 34.520 32.600 -0.280 0.000 1.710 5 M HN 0.063 nan 8.290 nan 0.000 0.451 6 F N 1.309 121.256 119.950 -0.005 0.000 2.588 6 F HA 0.500 5.029 4.527 0.003 0.000 0.314 6 F C -0.164 175.646 175.800 0.016 0.000 1.069 6 F CA -0.870 57.136 58.000 0.009 0.000 0.931 6 F CB 1.515 40.529 39.000 0.024 0.000 1.260 6 F HN 0.519 nan 8.300 nan 0.000 0.465 7 D N 0.047 120.575 120.400 0.213 0.000 2.228 7 D HA 0.287 4.930 4.640 0.004 0.000 0.247 7 D C -1.792 174.631 176.300 0.204 0.000 0.995 7 D CA -0.493 53.594 54.000 0.145 0.000 0.903 7 D CB 2.778 43.610 40.800 0.053 0.000 1.205 7 D HN 0.622 nan 8.370 nan 0.000 0.459 8 Y N 1.113 121.422 120.300 0.015 0.000 2.373 8 Y HA 0.332 4.884 4.550 0.003 0.000 0.327 8 Y C -1.435 174.456 175.900 -0.015 0.000 1.036 8 Y CA -0.722 57.377 58.100 -0.003 0.000 1.265 8 Y CB 0.873 39.329 38.460 -0.007 0.000 1.108 8 Y HN 0.326 nan 8.280 nan 0.000 0.471 9 L N 6.866 127.933 121.223 -0.260 0.000 2.325 9 L HA 0.897 5.239 4.340 0.004 0.000 0.278 9 L C -0.893 175.791 176.870 -0.311 0.000 1.023 9 L CA -1.407 53.322 54.840 -0.185 0.000 0.811 9 L CB 1.786 43.788 42.059 -0.095 0.000 1.249 9 L HN 0.438 nan 8.230 nan 0.000 0.431 10 V N 3.048 122.867 119.914 -0.159 0.000 2.966 10 V HA 0.368 4.490 4.120 0.004 0.000 0.288 10 V C -2.511 173.561 176.094 -0.037 0.000 1.380 10 V CA -1.228 60.989 62.300 -0.137 0.000 0.966 10 V CB 2.762 34.494 31.823 -0.150 0.000 1.115 10 V HN 0.560 nan 8.190 nan 0.000 0.436 11 P HA 0.125 nan 4.420 nan 0.000 0.264 11 P C 0.583 177.893 177.300 0.017 0.000 1.179 11 P CA 0.459 63.562 63.100 0.006 0.000 0.763 11 P CB 0.470 32.173 31.700 0.005 0.000 0.806 12 N N 1.638 120.356 118.700 0.030 0.000 2.037 12 N HA -0.112 4.630 4.740 0.004 0.000 0.196 12 N C -0.004 175.503 175.510 -0.005 0.000 1.034 12 N CA 1.332 54.397 53.050 0.025 0.000 0.861 12 N CB -0.103 38.407 38.487 0.039 0.000 1.039 12 N HN 0.164 nan 8.380 nan 0.000 0.427 13 V N 0.764 120.672 119.914 -0.010 0.000 2.531 13 V HA 0.407 4.529 4.120 0.004 0.000 0.301 13 V C -1.143 174.901 176.094 -0.083 0.000 1.034 13 V CA -0.871 61.383 62.300 -0.077 0.000 0.865 13 V CB 1.746 33.554 31.823 -0.025 0.000 0.995 13 V HN 0.179 nan 8.190 nan 0.000 0.424 14 N N 3.693 122.261 118.700 -0.220 0.000 2.238 14 N HA 0.766 5.508 4.740 0.004 0.000 0.302 14 N C -1.492 173.763 175.510 -0.425 0.000 1.072 14 N CA -0.442 52.536 53.050 -0.120 0.000 0.792 14 N CB 2.149 40.671 38.487 0.060 0.000 1.425 14 N HN 0.478 nan 8.380 nan 0.000 0.478 15 F N 1.804 121.730 119.950 -0.039 0.000 2.507 15 F HA 0.616 5.145 4.527 0.004 0.000 0.325 15 F C -0.747 175.048 175.800 -0.009 0.000 1.116 15 F CA -0.823 57.077 58.000 -0.166 0.000 0.930 15 F CB 1.019 39.962 39.000 -0.095 0.000 1.146 15 F HN 0.396 nan 8.300 nan 0.000 0.447 16 F N 0.094 120.193 119.950 0.249 0.000 2.643 16 F HA 0.979 5.508 4.527 0.004 0.000 0.314 16 F C -0.103 175.864 175.800 0.278 0.000 1.096 16 F CA -1.647 56.515 58.000 0.270 0.000 0.953 16 F CB 1.663 40.867 39.000 0.340 0.000 1.345 16 F HN 0.816 nan 8.300 nan 0.000 0.468 17 G N 0.625 109.763 108.800 0.563 0.000 2.539 17 G HA2 0.208 4.170 3.960 0.004 0.000 0.686 17 G HA3 0.208 4.170 3.960 0.004 0.000 0.686 17 G C -3.517 171.497 174.900 0.191 0.000 1.258 17 G CA -1.176 44.155 45.100 0.384 0.000 0.846 17 G HN 0.585 nan 8.290 nan 0.000 0.647 18 P HA 0.207 nan 4.420 nan 0.000 0.264 18 P C 0.578 177.910 177.300 0.053 0.000 1.193 18 P CA 0.703 63.843 63.100 0.066 0.000 0.763 18 P CB 0.783 32.509 31.700 0.043 0.000 0.810 19 N N 1.361 120.082 118.700 0.036 0.000 2.979 19 N HA -0.210 4.532 4.740 0.004 0.000 0.234 19 N C 1.056 176.534 175.510 -0.054 0.000 0.938 19 N CA 1.191 54.243 53.050 0.004 0.000 0.961 19 N CB -1.784 36.709 38.487 0.010 0.000 1.089 19 N HN 0.409 nan 8.380 nan 0.000 0.576 20 A N 0.137 122.949 122.820 -0.015 0.000 2.024 20 A HA -0.113 4.209 4.320 0.004 0.000 0.220 20 A C 2.138 179.623 177.584 -0.166 0.000 1.164 20 A CA 1.543 53.549 52.037 -0.052 0.000 0.643 20 A CB -0.462 18.586 19.000 0.079 0.000 0.806 20 A HN 0.466 nan 8.150 nan 0.000 0.451 21 I N 1.106 121.603 120.570 -0.121 0.000 2.399 21 I HA -0.239 3.933 4.170 0.004 0.000 0.254 21 I C 2.459 178.300 176.117 -0.460 0.000 1.146 21 I CA 1.908 63.115 61.300 -0.156 0.000 1.412 21 I CB -0.270 37.731 38.000 0.002 0.000 1.076 21 I HN 0.435 nan 8.210 nan 0.000 0.432 22 S N -0.603 114.689 115.700 -0.680 0.000 2.537 22 S HA -0.096 4.376 4.470 0.004 0.000 0.240 22 S C 1.755 175.907 174.600 -0.747 0.000 0.981 22 S CA 0.895 58.358 58.200 -1.228 0.000 0.948 22 S CB -1.260 61.498 63.200 -0.736 0.000 0.759 22 S HN 0.458 nan 8.310 nan 0.000 0.531 23 V N -0.557 119.023 119.914 -0.556 0.000 3.590 23 V HA 0.121 4.243 4.120 0.004 0.000 0.265 23 V C 2.107 177.995 176.094 -0.344 0.000 1.239 23 V CA 0.441 62.438 62.300 -0.505 0.000 1.117 23 V CB -0.960 30.327 31.823 -0.894 0.000 0.818 23 V HN 0.383 nan 8.190 nan 0.000 0.451 24 V N 1.307 121.067 119.914 -0.256 0.000 2.231 24 V HA -0.179 3.944 4.120 0.004 0.000 0.250 24 V C 2.740 178.800 176.094 -0.056 0.000 1.058 24 V CA 2.707 64.944 62.300 -0.105 0.000 1.022 24 V CB -2.210 29.604 31.823 -0.015 0.000 0.640 24 V HN 0.514 nan 8.190 nan 0.000 0.445 25 G N -0.597 108.187 108.800 -0.027 0.000 2.446 25 G HA2 -0.300 3.663 3.960 0.004 0.000 0.217 25 G HA3 -0.300 3.663 3.960 0.004 0.000 0.217 25 G C 1.576 176.460 174.900 -0.027 0.000 1.168 25 G CA 0.955 46.053 45.100 -0.003 0.000 0.771 25 G HN 0.649 nan 8.290 nan 0.000 0.551 26 E N -0.084 120.080 120.200 -0.061 0.000 2.110 26 E HA -0.119 4.233 4.350 0.004 0.000 0.193 26 E C 2.489 179.065 176.600 -0.040 0.000 0.988 26 E CA 0.466 56.832 56.400 -0.056 0.000 0.804 26 E CB 0.010 29.657 29.700 -0.087 0.000 0.745 26 E HN 0.135 nan 8.360 nan 0.000 0.458 27 R N -0.229 120.237 120.500 -0.057 0.000 2.276 27 R HA 0.008 4.350 4.340 0.004 0.000 0.203 27 R C 2.039 178.347 176.300 0.015 0.000 1.017 27 R CA 0.340 56.435 56.100 -0.008 0.000 1.010 27 R CB -0.524 29.773 30.300 -0.006 0.000 0.900 27 R HN 0.351 nan 8.270 nan 0.000 0.469 28 C N 0.032 119.336 119.300 0.005 0.000 2.492 28 C HA 0.029 4.491 4.460 0.004 0.000 0.279 28 C C 2.521 177.519 174.990 0.014 0.000 1.335 28 C CA 0.174 59.202 59.018 0.017 0.000 1.734 28 C CB -0.405 27.344 27.740 0.016 0.000 2.027 28 C HN 0.490 nan 8.230 nan 0.000 0.496 29 Q N 0.532 120.335 119.800 0.006 0.000 2.135 29 Q HA -0.140 4.202 4.340 0.004 0.000 0.204 29 Q C 2.043 178.050 176.000 0.011 0.000 0.981 29 Q CA 1.345 57.151 55.803 0.005 0.000 0.856 29 Q CB -0.178 28.560 28.738 -0.000 0.000 0.902 29 Q HN 0.674 nan 8.270 nan 0.000 0.425 30 L N -0.202 121.031 121.223 0.017 0.000 2.179 30 L HA -0.119 4.224 4.340 0.004 0.000 0.208 30 L C 2.051 178.938 176.870 0.028 0.000 1.096 30 L CA 0.583 55.438 54.840 0.024 0.000 0.779 30 L CB -0.119 41.961 42.059 0.034 0.000 0.922 30 L HN 0.222 nan 8.230 nan 0.000 0.443 31 L N -0.680 120.561 121.223 0.030 0.000 2.313 31 L HA 0.062 4.404 4.340 0.004 0.000 0.214 31 L C 1.490 178.376 176.870 0.026 0.000 1.119 31 L CA 0.899 55.758 54.840 0.033 0.000 0.809 31 L CB -0.222 41.860 42.059 0.039 0.000 0.933 31 L HN 0.494 nan 8.230 nan 0.000 0.449 32 G N -0.678 108.134 108.800 0.021 0.000 2.168 32 G HA2 -0.182 3.780 3.960 0.004 0.000 0.197 32 G HA3 -0.182 3.780 3.960 0.004 0.000 0.197 32 G C 0.489 175.396 174.900 0.013 0.000 0.997 32 G CA -0.361 44.748 45.100 0.015 0.000 0.658 32 G HN 0.463 nan 8.290 nan 0.000 0.513 33 G N 0.335 109.144 108.800 0.016 0.000 2.360 33 G HA2 0.499 4.461 3.960 0.004 0.000 0.279 33 G HA3 0.499 4.461 3.960 0.004 0.000 0.279 33 G C 0.863 175.762 174.900 -0.000 0.000 1.189 33 G CA 0.177 45.285 45.100 0.013 0.000 0.941 33 G HN 0.230 nan 8.290 nan 0.000 0.445 34 K N 1.721 122.113 120.400 -0.014 0.000 2.099 34 K HA 0.068 4.391 4.320 0.004 0.000 0.203 34 K C 0.872 177.455 176.600 -0.028 0.000 1.047 34 K CA 0.712 56.986 56.287 -0.021 0.000 0.963 34 K CB 0.313 32.796 32.500 -0.029 0.000 0.759 34 K HN 0.473 nan 8.250 nan 0.000 0.451 35 K N 0.475 120.848 120.400 -0.046 0.000 2.397 35 K HA 0.448 4.770 4.320 0.004 0.000 0.253 35 K C -1.781 174.788 176.600 -0.052 0.000 0.932 35 K CA -0.412 55.842 56.287 -0.056 0.000 0.795 35 K CB 2.110 34.556 32.500 -0.089 0.000 1.159 35 K HN 0.018 nan 8.250 nan 0.000 0.424 36 A N 3.892 126.702 122.820 -0.018 0.000 2.318 36 A HA 0.461 4.784 4.320 0.004 0.000 0.324 36 A C -1.303 176.306 177.584 0.041 0.000 1.170 36 A CA -0.753 51.298 52.037 0.024 0.000 0.810 36 A CB 0.863 19.889 19.000 0.043 0.000 1.198 36 A HN 0.662 nan 8.150 nan 0.000 0.484 37 L N 3.989 125.271 121.223 0.098 0.000 2.295 37 L HA 0.339 4.681 4.340 0.004 0.000 0.288 37 L C -0.469 176.492 176.870 0.152 0.000 1.079 37 L CA -0.346 54.583 54.840 0.149 0.000 0.830 37 L CB 0.691 42.918 42.059 0.279 0.000 1.200 37 L HN 0.636 nan 8.230 nan 0.000 0.438 38 L N 7.310 128.611 121.223 0.131 0.000 2.283 38 L HA 0.354 4.696 4.340 0.004 0.000 0.287 38 L C -0.843 176.118 176.870 0.152 0.000 1.073 38 L CA -0.081 54.831 54.840 0.120 0.000 0.822 38 L CB 1.257 43.369 42.059 0.089 0.000 1.186 38 L HN 0.385 nan 8.230 nan 0.000 0.436 39 V N 5.716 125.718 119.914 0.147 0.000 2.370 39 V HA 0.581 4.703 4.120 0.004 0.000 0.283 39 V C 0.344 176.489 176.094 0.085 0.000 1.023 39 V CA -0.170 62.239 62.300 0.181 0.000 0.857 39 V CB 1.528 33.462 31.823 0.186 0.000 0.985 39 V HN 0.960 nan 8.190 nan 0.000 0.443 40 T N 2.684 117.266 114.554 0.046 0.000 2.671 40 T HA 0.309 4.662 4.350 0.004 0.000 0.300 40 T C -1.525 173.136 174.700 -0.065 0.000 1.238 40 T CA -0.562 61.526 62.100 -0.019 0.000 1.020 40 T CB 1.970 70.831 68.868 -0.011 0.000 1.503 40 T HN 0.615 nan 8.240 nan 0.000 0.497 41 D N 1.086 121.449 120.400 -0.061 0.000 2.312 41 D HA 0.326 4.968 4.640 0.004 0.000 0.248 41 D C 0.849 177.103 176.300 -0.076 0.000 1.086 41 D CA -0.501 53.458 54.000 -0.068 0.000 0.948 41 D CB 1.517 42.291 40.800 -0.043 0.000 1.162 41 D HN 0.344 nan 8.370 nan 0.000 0.446 42 K N 1.137 121.488 120.400 -0.081 0.000 2.057 42 K HA -0.085 4.237 4.320 0.004 0.000 0.207 42 K C 1.803 178.378 176.600 -0.043 0.000 1.049 42 K CA 0.780 57.026 56.287 -0.069 0.000 0.931 42 K CB -0.555 31.906 32.500 -0.065 0.000 0.714 42 K HN 0.560 nan 8.250 nan 0.000 0.440 43 G N 1.405 110.185 108.800 -0.033 0.000 2.433 43 G HA2 -0.213 3.749 3.960 0.004 0.000 0.216 43 G HA3 -0.213 3.749 3.960 0.004 0.000 0.216 43 G C 1.623 176.513 174.900 -0.016 0.000 1.186 43 G CA 0.462 45.550 45.100 -0.020 0.000 0.779 43 G HN 0.178 nan 8.290 nan 0.000 0.543 44 L N 0.133 121.346 121.223 -0.018 0.000 2.291 44 L HA 0.133 4.475 4.340 0.004 0.000 0.214 44 L C 1.976 178.840 176.870 -0.009 0.000 1.120 44 L CA -0.076 54.758 54.840 -0.010 0.000 0.799 44 L CB -0.237 41.817 42.059 -0.009 0.000 0.925 44 L HN 0.156 nan 8.230 nan 0.000 0.446 49 D N -2.199 118.199 120.400 -0.003 0.000 2.093 49 D HA 0.160 4.803 4.640 0.004 0.000 0.067 49 D C 0.501 176.799 176.300 -0.003 0.000 1.444 49 D CA 0.394 54.392 54.000 -0.003 0.000 1.102 49 D CB 0.079 40.880 40.800 0.001 0.000 2.831 49 D HN 0.044 nan 8.370 nan 0.000 0.196 50 G N -0.257 108.546 108.800 0.005 0.000 4.357 50 G HA2 0.561 4.523 3.960 0.004 0.000 0.234 50 G HA3 0.561 4.523 3.960 0.004 0.000 0.234 50 G C -0.120 174.797 174.900 0.028 0.000 3.600 50 G CA 0.480 45.586 45.100 0.009 0.000 0.615 50 G HN 0.618 nan 8.290 nan 0.000 0.209 51 A N -0.282 122.557 122.820 0.032 0.000 1.949 51 A HA 0.557 4.879 4.320 0.004 0.000 0.200 51 A C 2.277 179.894 177.584 0.055 0.000 1.832 51 A CA 1.474 53.537 52.037 0.044 0.000 1.004 51 A CB -0.514 18.506 19.000 0.033 0.000 1.102 51 A HN 1.260 nan 8.150 nan 0.000 0.595 52 V N -1.163 118.776 119.914 0.042 0.000 2.626 52 V HA -0.122 4.001 4.120 0.004 0.000 0.252 52 V C 1.563 177.690 176.094 0.055 0.000 1.067 52 V CA 2.434 64.762 62.300 0.047 0.000 1.081 52 V CB -0.967 30.874 31.823 0.029 0.000 0.686 52 V HN 0.342 nan 8.190 nan 0.000 0.468 53 D N 0.658 121.084 120.400 0.043 0.000 2.144 53 D HA -0.104 4.539 4.640 0.004 0.000 0.199 53 D C 2.214 178.550 176.300 0.060 0.000 0.984 53 D CA 1.210 55.232 54.000 0.036 0.000 0.834 53 D CB -0.149 40.658 40.800 0.010 0.000 0.955 53 D HN 0.386 nan 8.370 nan 0.000 0.465 54 K N 0.045 120.497 120.400 0.088 0.000 2.001 54 K HA -0.082 4.240 4.320 0.004 0.000 0.208 54 K C 2.222 178.986 176.600 0.274 0.000 1.048 54 K CA 1.186 57.571 56.287 0.163 0.000 0.932 54 K CB -1.076 31.549 32.500 0.209 0.000 0.715 54 K HN 0.223 nan 8.250 nan 0.000 0.437 55 T N 1.027 115.715 114.554 0.222 0.000 2.833 55 T HA -0.125 4.227 4.350 0.004 0.000 0.269 55 T C 1.914 176.702 174.700 0.146 0.000 1.054 55 T CA 0.758 62.983 62.100 0.209 0.000 1.135 55 T CB -0.098 68.849 68.868 0.132 0.000 0.869 55 T HN -0.004 nan 8.240 nan 0.000 0.466 56 L N 0.797 122.082 121.223 0.103 0.000 2.131 56 L HA 0.063 4.405 4.340 0.004 0.000 0.210 56 L C 2.312 179.207 176.870 0.042 0.000 1.092 56 L CA 2.180 57.058 54.840 0.063 0.000 0.759 56 L CB -0.875 41.214 42.059 0.051 0.000 0.903 56 L HN 0.587 nan 8.230 nan 0.000 0.435 57 H N -2.208 116.817 119.070 -0.075 0.000 2.363 57 H HA -0.153 4.405 4.556 0.004 0.000 0.301 57 H C 1.838 177.024 175.328 -0.236 0.000 1.074 57 H CA 1.973 57.898 56.048 -0.206 0.000 1.354 57 H CB -0.299 29.250 29.762 -0.355 0.000 1.397 57 H HN 0.412 nan 8.280 nan 0.000 0.516 58 Y N -0.840 119.343 120.300 -0.195 0.000 2.457 58 Y HA -0.032 4.520 4.550 0.004 0.000 0.292 58 Y C 1.958 177.764 175.900 -0.157 0.000 1.125 58 Y CA 0.077 58.034 58.100 -0.239 0.000 1.254 58 Y CB 0.118 38.520 38.460 -0.097 0.000 1.012 58 Y HN 0.217 nan 8.280 nan 0.000 0.555 59 L N 0.000 121.239 121.223 0.026 0.000 2.072 59 L HA -0.130 4.213 4.340 0.004 0.000 0.205 59 L C 2.141 178.993 176.870 -0.031 0.000 1.079 59 L CA 1.662 56.507 54.840 0.009 0.000 0.752 59 L CB -0.639 41.436 42.059 0.027 0.000 0.906 59 L HN 0.083 nan 8.230 nan 0.000 0.436 60 R N -0.933 119.529 120.500 -0.063 0.000 2.153 60 R HA -0.107 4.235 4.340 0.004 0.000 0.218 60 R C 2.037 178.282 176.300 -0.092 0.000 1.072 60 R CA 0.791 56.852 56.100 -0.065 0.000 0.990 60 R CB -0.156 30.112 30.300 -0.053 0.000 0.889 60 R HN 0.435 nan 8.270 nan 0.000 0.452 61 E N 1.030 121.132 120.200 -0.163 0.000 2.107 61 E HA -0.100 4.252 4.350 0.004 0.000 0.191 61 E C 1.425 177.981 176.600 -0.074 0.000 0.982 61 E CA 0.980 57.283 56.400 -0.160 0.000 0.809 61 E CB 0.074 29.590 29.700 -0.306 0.000 0.756 61 E HN 0.337 nan 8.360 nan 0.000 0.459 62 A N 0.109 122.899 122.820 -0.050 0.000 2.251 62 A HA 0.274 4.596 4.320 0.004 0.000 0.209 62 A C 1.414 178.985 177.584 -0.021 0.000 1.187 62 A CA 0.742 52.765 52.037 -0.023 0.000 0.823 62 A CB -0.313 18.681 19.000 -0.010 0.000 0.846 62 A HN 0.421 nan 8.150 nan 0.000 0.486 63 G N -0.815 107.969 108.800 -0.028 0.000 2.212 63 G HA2 -0.196 3.766 3.960 0.004 0.000 0.255 63 G HA3 -0.196 3.766 3.960 0.004 0.000 0.255 63 G C -0.252 174.638 174.900 -0.017 0.000 1.062 63 G CA 0.283 45.370 45.100 -0.022 0.000 0.815 63 G HN 0.371 nan 8.290 nan 0.000 0.497 64 I N 0.942 121.502 120.570 -0.016 0.000 2.330 64 I HA 0.323 4.495 4.170 0.004 0.000 0.289 64 I C 0.675 176.786 176.117 -0.011 0.000 1.001 64 I CA -0.610 60.683 61.300 -0.011 0.000 1.193 64 I CB 1.312 39.310 38.000 -0.003 0.000 1.345 64 I HN 0.215 nan 8.210 nan 0.000 0.461 65 E N 4.217 124.408 120.200 -0.015 0.000 2.404 65 E HA 0.318 4.670 4.350 0.004 0.000 0.261 65 E C -0.856 175.738 176.600 -0.010 0.000 1.074 65 E CA -0.093 56.298 56.400 -0.015 0.000 0.917 65 E CB 1.728 31.414 29.700 -0.023 0.000 0.965 65 E HN 0.336 nan 8.360 nan 0.000 0.433 66 V N 1.530 121.443 119.914 -0.003 0.000 2.610 66 V HA 0.537 4.659 4.120 0.004 0.000 0.298 66 V C -1.422 174.683 176.094 0.018 0.000 1.067 66 V CA -0.373 61.934 62.300 0.011 0.000 0.894 66 V CB 1.386 33.222 31.823 0.022 0.000 1.015 66 V HN 0.705 nan 8.190 nan 0.000 0.432 67 A N 7.359 130.193 122.820 0.023 0.000 2.276 67 A HA 0.849 5.171 4.320 0.004 0.000 0.316 67 A C -0.499 177.133 177.584 0.080 0.000 1.229 67 A CA -0.515 51.547 52.037 0.041 0.000 0.851 67 A CB 0.861 19.878 19.000 0.028 0.000 1.165 67 A HN 1.630 nan 8.150 nan 0.000 0.513 68 I N -0.221 120.402 120.570 0.089 0.000 2.437 68 I HA 0.773 4.945 4.170 0.004 0.000 0.298 68 I C -0.895 175.333 176.117 0.185 0.000 0.984 68 I CA -0.706 60.663 61.300 0.114 0.000 1.214 68 I CB 1.175 39.214 38.000 0.065 0.000 1.365 68 I HN 0.440 nan 8.210 nan 0.000 0.469 69 F N 6.992 126.965 119.950 0.038 0.000 2.434 69 F HA 0.449 4.978 4.527 0.003 0.000 0.355 69 F C 0.040 175.856 175.800 0.026 0.000 1.115 69 F CA -0.845 57.177 58.000 0.037 0.000 1.010 69 F CB 0.983 40.013 39.000 0.051 0.000 1.234 69 F HN 0.718 nan 8.300 nan 0.000 0.439 70 D N 2.359 122.479 120.400 -0.467 0.000 2.368 70 D HA 0.122 4.764 4.640 0.004 0.000 0.218 70 D C 1.289 177.238 176.300 -0.586 0.000 1.112 70 D CA 0.024 53.788 54.000 -0.394 0.000 0.834 70 D CB 0.110 40.794 40.800 -0.194 0.000 0.953 70 D HN 0.638 nan 8.370 nan 0.000 0.505 71 G N 0.466 108.504 108.800 -1.271 0.000 3.474 71 G HA2 0.303 4.265 3.960 0.004 0.000 0.269 71 G HA3 0.303 4.265 3.960 0.004 0.000 0.269 71 G C 0.015 174.656 174.900 -0.432 0.000 1.339 71 G CA -0.352 44.223 45.100 -0.876 0.000 1.258 71 G HN 0.154 nan 8.290 nan 0.000 0.560 72 V N 0.832 120.580 119.914 -0.275 0.000 2.350 72 V HA 0.232 4.354 4.120 0.004 0.000 0.276 72 V C 0.180 176.256 176.094 -0.030 0.000 1.028 72 V CA -0.938 61.345 62.300 -0.028 0.000 0.860 72 V CB 1.204 33.042 31.823 0.026 0.000 0.990 72 V HN 0.380 nan 8.190 nan 0.000 0.453 73 E N 6.455 126.658 120.200 0.007 0.000 2.373 73 E HA 0.257 4.609 4.350 0.004 0.000 0.263 73 E C -2.321 174.284 176.600 0.009 0.000 1.073 73 E CA -1.772 54.630 56.400 0.004 0.000 0.894 73 E CB 0.831 30.542 29.700 0.019 0.000 1.008 73 E HN 0.466 nan 8.360 nan 0.000 0.420 74 P HA -0.059 nan 4.420 nan 0.000 0.266 74 P C -1.090 176.222 177.300 0.020 0.000 1.215 74 P CA 0.324 63.433 63.100 0.016 0.000 0.763 74 P CB 0.050 31.762 31.700 0.021 0.000 0.806 75 N N 1.117 119.826 118.700 0.016 0.000 2.483 75 N HA -0.088 4.654 4.740 0.004 0.000 0.280 75 N C -2.621 172.893 175.510 0.007 0.000 1.315 75 N CA -0.547 52.507 53.050 0.008 0.000 0.637 75 N CB -1.087 37.410 38.487 0.017 0.000 0.893 75 N HN 0.347 nan 8.380 nan 0.000 0.535 76 P HA 0.035 nan 4.420 nan 0.000 0.267 76 P C -0.331 176.975 177.300 0.011 0.000 1.209 76 P CA 0.332 63.441 63.100 0.013 0.000 0.763 76 P CB 0.651 32.353 31.700 0.004 0.000 0.816 77 K N 2.757 123.185 120.400 0.047 0.000 2.090 77 K HA 0.143 4.465 4.320 0.004 0.000 0.249 77 K C 0.945 177.599 176.600 0.089 0.000 0.995 77 K CA -0.400 55.925 56.287 0.063 0.000 0.914 77 K CB 0.682 33.223 32.500 0.069 0.000 1.057 77 K HN 0.405 nan 8.250 nan 0.000 0.462 78 D N -0.446 120.032 120.400 0.129 0.000 2.224 78 D HA -0.147 4.495 4.640 0.004 0.000 0.205 78 D C 1.299 177.669 176.300 0.115 0.000 0.965 78 D CA 1.376 55.478 54.000 0.171 0.000 0.852 78 D CB -0.546 40.408 40.800 0.256 0.000 0.947 78 D HN 0.628 nan 8.370 nan 0.000 0.494 79 T N -2.138 112.473 114.554 0.096 0.000 2.951 79 T HA -0.068 4.284 4.350 0.004 0.000 0.268 79 T C 1.656 176.419 174.700 0.106 0.000 1.073 79 T CA 0.859 63.009 62.100 0.084 0.000 1.134 79 T CB -0.723 68.189 68.868 0.073 0.000 0.884 79 T HN 0.217 nan 8.240 nan 0.000 0.479 80 N N 0.890 119.670 118.700 0.132 0.000 2.223 80 N HA -0.047 4.695 4.740 0.004 0.000 0.185 80 N C 1.688 177.268 175.510 0.117 0.000 1.016 80 N CA 1.016 54.196 53.050 0.216 0.000 0.863 80 N CB -0.172 38.440 38.487 0.208 0.000 0.983 80 N HN 0.234 nan 8.380 nan 0.000 0.429 81 V N 1.079 121.024 119.914 0.051 0.000 2.488 81 V HA -0.128 3.994 4.120 0.004 0.000 0.246 81 V C 2.317 178.370 176.094 -0.069 0.000 1.046 81 V CA 1.228 63.511 62.300 -0.029 0.000 1.053 81 V CB -0.414 31.425 31.823 0.027 0.000 0.679 81 V HN 0.225 nan 8.190 nan 0.000 0.458 82 R N 0.253 120.749 120.500 -0.006 0.000 2.070 82 R HA -0.182 4.160 4.340 0.004 0.000 0.233 82 R C 2.065 178.341 176.300 -0.041 0.000 1.137 82 R CA 2.157 58.253 56.100 -0.006 0.000 0.945 82 R CB -0.282 30.037 30.300 0.030 0.000 0.845 82 R HN 0.492 nan 8.270 nan 0.000 0.430 83 D N -0.979 119.409 120.400 -0.019 0.000 2.178 83 D HA -0.074 4.568 4.640 0.004 0.000 0.202 83 D C 1.681 177.808 176.300 -0.289 0.000 0.974 83 D CA 1.376 55.372 54.000 -0.006 0.000 0.841 83 D CB -0.476 40.442 40.800 0.196 0.000 0.953 83 D HN 0.472 nan 8.370 nan 0.000 0.478 84 G N 0.829 109.202 108.800 -0.711 0.000 2.402 84 G HA2 -0.204 3.758 3.960 0.004 0.000 0.216 84 G HA3 -0.204 3.758 3.960 0.004 0.000 0.216 84 G C 1.529 176.129 174.900 -0.499 0.000 1.162 84 G CA 0.385 44.710 45.100 -1.291 0.000 0.777 84 G HN 0.254 nan 8.290 nan 0.000 0.539 85 L N 1.376 122.440 121.223 -0.266 0.000 2.201 85 L HA 0.258 4.600 4.340 0.004 0.000 0.212 85 L C 2.911 179.773 176.870 -0.013 0.000 1.105 85 L CA 1.697 56.474 54.840 -0.104 0.000 0.775 85 L CB -0.564 41.443 42.059 -0.087 0.000 0.913 85 L HN 0.217 nan 8.230 nan 0.000 0.440 86 A N -1.244 121.548 122.820 -0.047 0.000 1.972 86 A HA -0.113 4.209 4.320 0.004 0.000 0.219 86 A C 2.183 179.780 177.584 0.021 0.000 1.169 86 A CA 1.867 53.905 52.037 0.001 0.000 0.635 86 A CB -0.837 18.167 19.000 0.006 0.000 0.810 86 A HN 0.305 nan 8.150 nan 0.000 0.446 87 V N -1.680 118.235 119.914 0.002 0.000 2.302 87 V HA -0.163 3.960 4.120 0.004 0.000 0.243 87 V C 2.200 178.332 176.094 0.064 0.000 1.036 87 V CA 1.717 64.041 62.300 0.041 0.000 1.020 87 V CB -1.055 30.808 31.823 0.066 0.000 0.657 87 V HN 0.588 nan 8.190 nan 0.000 0.453 88 F N 1.053 120.962 119.950 -0.068 0.000 2.147 88 F HA -0.240 4.290 4.527 0.004 0.000 0.301 88 F C 2.546 178.327 175.800 -0.031 0.000 1.084 88 F CA 1.900 59.872 58.000 -0.047 0.000 1.268 88 F CB -0.051 38.911 39.000 -0.064 0.000 1.009 88 F HN -0.011 nan 8.300 nan 0.000 0.486 89 R N -0.905 119.684 120.500 0.148 0.000 2.112 89 R HA 0.027 4.369 4.340 0.004 0.000 0.216 89 R C 2.378 178.681 176.300 0.005 0.000 1.080 89 R CA 0.725 56.871 56.100 0.077 0.000 0.996 89 R CB -0.318 30.043 30.300 0.101 0.000 0.902 89 R HN 0.198 nan 8.270 nan 0.000 0.449 90 R N 1.001 121.507 120.500 0.010 0.000 2.090 90 R HA -0.064 4.278 4.340 0.004 0.000 0.228 90 R C 1.260 177.547 176.300 -0.022 0.000 1.110 90 R CA 1.177 57.277 56.100 -0.000 0.000 0.973 90 R CB 0.276 30.585 30.300 0.014 0.000 0.869 90 R HN 0.099 nan 8.270 nan 0.000 0.440 91 E N 0.525 120.700 120.200 -0.041 0.000 2.474 91 E HA -0.027 4.325 4.350 0.004 0.000 0.194 91 E C -0.442 176.087 176.600 -0.118 0.000 1.041 91 E CA 0.081 56.444 56.400 -0.062 0.000 0.874 91 E CB 0.509 30.181 29.700 -0.046 0.000 0.914 91 E HN 0.309 nan 8.360 nan 0.000 0.498 92 Q N 0.117 119.819 119.800 -0.163 0.000 2.448 92 Q HA -0.179 4.164 4.340 0.004 0.000 0.357 92 Q C -0.848 174.944 176.000 -0.347 0.000 1.443 92 Q CA 0.084 55.750 55.803 -0.229 0.000 0.996 92 Q CB -1.881 26.779 28.738 -0.131 0.000 1.180 92 Q HN 0.248 nan 8.270 nan 0.000 0.338 93 C N 0.560 119.456 119.300 -0.674 0.000 2.398 93 C HA 0.217 4.680 4.460 0.004 0.000 0.364 93 C C 1.680 176.228 174.990 -0.736 0.000 1.219 93 C CA -0.417 58.171 59.018 -0.715 0.000 2.312 93 C CB 1.190 28.481 27.740 -0.748 0.000 2.428 93 C HN 0.749 nan 8.230 nan 0.000 0.564 94 D N -0.072 120.148 120.400 -0.300 0.000 2.394 94 D HA 0.228 4.870 4.640 0.004 0.000 0.226 94 D C 0.086 176.428 176.300 0.071 0.000 0.990 94 D CA 0.568 54.512 54.000 -0.094 0.000 0.902 94 D CB 0.471 41.239 40.800 -0.055 0.000 1.038 94 D HN 0.596 nan 8.370 nan 0.000 0.499 95 I N 0.558 121.182 120.570 0.091 0.000 2.865 95 I HA 0.347 4.519 4.170 0.004 0.000 0.302 95 I C -1.372 174.873 176.117 0.215 0.000 1.140 95 I CA -0.927 60.465 61.300 0.154 0.000 1.021 95 I CB 2.622 40.670 38.000 0.081 0.000 1.233 95 I HN -0.279 nan 8.210 nan 0.000 0.427 96 I N 6.727 127.412 120.570 0.192 0.000 2.362 96 I HA 0.368 4.540 4.170 0.004 0.000 0.289 96 I C -0.918 175.272 176.117 0.122 0.000 0.994 96 I CA -0.739 60.663 61.300 0.171 0.000 1.158 96 I CB 1.689 39.757 38.000 0.115 0.000 1.315 96 I HN 0.145 nan 8.210 nan 0.000 0.451 97 V N 4.764 124.751 119.914 0.121 0.000 2.304 97 V HA 0.273 4.395 4.120 0.004 0.000 0.278 97 V C 0.326 176.489 176.094 0.115 0.000 1.018 97 V CA -0.632 61.733 62.300 0.109 0.000 0.814 97 V CB 1.264 33.142 31.823 0.092 0.000 1.021 97 V HN 0.831 nan 8.190 nan 0.000 0.440 98 T N 2.083 116.717 114.554 0.134 0.000 2.806 98 T HA 0.635 4.987 4.350 0.004 0.000 0.290 98 T C -0.536 174.218 174.700 0.090 0.000 0.966 98 T CA -0.600 61.568 62.100 0.113 0.000 1.060 98 T CB 1.655 70.624 68.868 0.170 0.000 0.927 98 T HN 0.543 nan 8.240 nan 0.000 0.485 99 V N 3.693 123.611 119.914 0.007 0.000 2.447 99 V HA 0.811 4.933 4.120 0.004 0.000 0.292 99 V C 0.134 176.181 176.094 -0.078 0.000 1.021 99 V CA 0.900 63.204 62.300 0.006 0.000 0.850 99 V CB 0.676 32.529 31.823 0.050 0.000 1.005 99 V HN 1.596 nan 8.190 nan 0.000 0.426 100 G N 4.218 112.942 108.800 -0.126 0.000 2.356 100 G HA2 0.446 4.408 3.960 0.004 0.000 0.266 100 G HA3 0.446 4.408 3.960 0.004 0.000 0.266 100 G C 0.118 174.943 174.900 -0.125 0.000 1.312 100 G CA 0.104 45.132 45.100 -0.120 0.000 0.922 100 G HN 1.338 nan 8.290 nan 0.000 0.480 101 G N -0.882 107.875 108.800 -0.070 0.000 2.546 101 G HA2 0.527 4.489 3.960 0.004 0.000 0.239 101 G HA3 0.527 4.489 3.960 0.004 0.000 0.239 101 G C 1.567 176.495 174.900 0.047 0.000 1.476 101 G CA 0.785 45.911 45.100 0.043 0.000 1.064 101 G HN 1.738 nan 8.290 nan 0.000 0.561 102 G N -0.356 108.531 108.800 0.145 0.000 2.476 102 G HA2 -0.199 3.763 3.960 0.004 0.000 0.218 102 G HA3 -0.199 3.763 3.960 0.004 0.000 0.218 102 G C 2.109 177.057 174.900 0.080 0.000 1.164 102 G CA 1.742 46.947 45.100 0.175 0.000 0.768 102 G HN 0.513 nan 8.290 nan 0.000 0.560 103 S N 1.817 117.527 115.700 0.016 0.000 2.359 103 S HA -0.106 4.366 4.470 0.004 0.000 0.222 103 S C 0.289 174.881 174.600 -0.014 0.000 1.038 103 S CA 1.840 60.041 58.200 0.001 0.000 1.051 103 S CB -0.997 62.202 63.200 -0.002 0.000 0.944 103 S HN 0.318 nan 8.310 nan 0.000 0.433 104 P HA -0.090 nan 4.420 nan 0.000 0.216 104 P C 0.746 178.006 177.300 -0.068 0.000 1.150 104 P CA 1.311 64.351 63.100 -0.099 0.000 0.837 104 P CB -0.087 31.486 31.700 -0.212 0.000 0.786 105 H N -1.342 117.760 119.070 0.052 0.000 2.333 105 H HA -0.073 4.485 4.556 0.003 0.000 0.302 105 H C 1.803 177.147 175.328 0.026 0.000 1.075 105 H CA 1.020 57.094 56.048 0.043 0.000 1.348 105 H CB -0.456 29.334 29.762 0.048 0.000 1.393 105 H HN 0.059 nan 8.280 nan 0.000 0.509 106 D N 0.063 120.544 120.400 0.136 0.000 2.149 106 D HA -0.172 4.470 4.640 0.004 0.000 0.198 106 D C 2.199 178.517 176.300 0.031 0.000 0.990 106 D CA 0.803 54.837 54.000 0.058 0.000 0.839 106 D CB -0.326 40.486 40.800 0.020 0.000 0.948 106 D HN 0.329 nan 8.370 nan 0.000 0.460 107 C N 0.306 119.633 119.300 0.046 0.000 2.500 107 C HA 0.069 4.531 4.460 0.004 0.000 0.279 107 C C 2.856 177.865 174.990 0.032 0.000 1.288 107 C CA 1.158 60.206 59.018 0.050 0.000 1.710 107 C CB -0.998 26.803 27.740 0.103 0.000 2.052 107 C HN 0.418 nan 8.230 nan 0.000 0.488 108 G N 0.421 109.251 108.800 0.051 0.000 2.442 108 G HA2 -0.225 3.737 3.960 0.004 0.000 0.219 108 G HA3 -0.225 3.737 3.960 0.004 0.000 0.219 108 G C 1.746 176.637 174.900 -0.016 0.000 1.141 108 G CA 0.894 46.013 45.100 0.031 0.000 0.763 108 G HN 0.671 nan 8.290 nan 0.000 0.554 109 K N 0.155 120.555 120.400 -0.000 0.000 2.025 109 K HA -0.004 4.318 4.320 0.004 0.000 0.207 109 K C 2.792 179.357 176.600 -0.058 0.000 1.049 109 K CA 0.895 57.162 56.287 -0.034 0.000 0.933 109 K CB -0.495 31.993 32.500 -0.019 0.000 0.714 109 K HN 0.248 nan 8.250 nan 0.000 0.438 110 G N 1.806 110.586 108.800 -0.035 0.000 2.476 110 G HA2 -0.262 3.700 3.960 0.004 0.000 0.218 110 G HA3 -0.262 3.700 3.960 0.004 0.000 0.218 110 G C 1.539 176.401 174.900 -0.063 0.000 1.164 110 G CA 1.015 46.102 45.100 -0.022 0.000 0.768 110 G HN 0.150 nan 8.290 nan 0.000 0.560 111 I N 1.298 121.803 120.570 -0.108 0.000 2.208 111 I HA -0.115 4.057 4.170 0.004 0.000 0.245 111 I C 3.103 179.041 176.117 -0.298 0.000 1.097 111 I CA 1.063 62.238 61.300 -0.207 0.000 1.363 111 I CB -0.534 37.322 38.000 -0.240 0.000 1.051 111 I HN 0.249 nan 8.210 nan 0.000 0.413 112 G N 1.237 109.885 108.800 -0.254 0.000 2.440 112 G HA2 -0.216 3.746 3.960 0.004 0.000 0.218 112 G HA3 -0.216 3.746 3.960 0.004 0.000 0.218 112 G C 1.671 176.471 174.900 -0.166 0.000 1.154 112 G CA 0.848 45.796 45.100 -0.252 0.000 0.767 112 G HN 0.330 nan 8.290 nan 0.000 0.552 113 I N 1.387 121.893 120.570 -0.107 0.000 2.142 113 I HA -0.142 4.030 4.170 0.004 0.000 0.240 113 I C 3.257 179.370 176.117 -0.007 0.000 1.078 113 I CA 1.167 62.440 61.300 -0.045 0.000 1.343 113 I CB -0.296 37.625 38.000 -0.132 0.000 1.046 113 I HN 0.220 nan 8.210 nan 0.000 0.405 114 A N 0.499 123.292 122.820 -0.045 0.000 2.067 114 A HA -0.009 4.313 4.320 0.004 0.000 0.219 114 A C 2.370 179.924 177.584 -0.050 0.000 1.158 114 A CA 1.585 53.615 52.037 -0.012 0.000 0.661 114 A CB -0.635 18.364 19.000 -0.002 0.000 0.801 114 A HN 0.457 nan 8.150 nan 0.000 0.452 115 A N -2.099 120.638 122.820 -0.139 0.000 2.123 115 A HA 0.173 4.495 4.320 0.004 0.000 0.214 115 A C 1.939 179.455 177.584 -0.114 0.000 1.152 115 A CA 1.709 53.651 52.037 -0.159 0.000 0.728 115 A CB -0.224 18.535 19.000 -0.402 0.000 0.814 115 A HN 0.331 nan 8.150 nan 0.000 0.464 116 T N -1.386 113.087 114.554 -0.135 0.000 2.955 116 T HA 0.205 4.557 4.350 0.004 0.000 0.251 116 T C -0.260 174.187 174.700 -0.423 0.000 1.002 116 T CA 0.107 62.059 62.100 -0.245 0.000 0.970 116 T CB -0.002 68.696 68.868 -0.283 0.000 1.091 116 T HN 0.552 nan 8.240 nan 0.000 0.495 117 H N 1.455 120.415 119.070 -0.183 0.000 2.469 117 H HA 0.538 5.097 4.556 0.004 0.000 0.342 117 H C -0.240 175.071 175.328 -0.029 0.000 1.115 117 H CA -0.908 55.005 56.048 -0.225 0.000 1.204 117 H CB 1.021 30.381 29.762 -0.670 0.000 1.492 117 H HN 0.016 nan 8.280 nan 0.000 0.499 118 E N 1.580 121.887 120.200 0.177 0.000 2.760 118 E HA -0.005 4.347 4.350 0.004 0.000 0.268 118 E C 0.537 177.273 176.600 0.227 0.000 0.935 118 E CA 0.743 57.254 56.400 0.184 0.000 0.960 118 E CB 0.255 30.067 29.700 0.187 0.000 0.931 118 E HN 0.847 nan 8.360 nan 0.000 0.483 119 G N 4.548 113.424 108.800 0.127 0.000 2.754 119 G HA2 -0.079 3.883 3.960 0.004 0.000 0.228 119 G HA3 -0.079 3.883 3.960 0.004 0.000 0.228 119 G C -0.028 174.942 174.900 0.117 0.000 1.016 119 G CA 0.573 45.734 45.100 0.101 0.000 0.898 119 G HN 0.960 nan 8.290 nan 0.000 0.463 120 D N -0.846 119.611 120.400 0.095 0.000 10.186 120 D HA -0.204 4.438 4.640 0.004 0.000 0.355 120 D C 0.984 177.378 176.300 0.156 0.000 3.006 120 D CA 1.219 55.269 54.000 0.082 0.000 2.406 120 D CB -0.712 40.100 40.800 0.020 0.000 1.188 120 D HN 0.774 nan 8.370 nan 0.000 1.028 121 L N -1.221 120.075 121.223 0.122 0.000 2.718 121 L HA 0.237 4.579 4.340 0.004 0.000 0.247 121 L C 2.265 179.189 176.870 0.090 0.000 1.028 121 L CA -0.481 54.472 54.840 0.189 0.000 1.031 121 L CB -0.691 41.482 42.059 0.190 0.000 1.910 121 L HN 0.512 nan 8.230 nan 0.000 0.526 122 Y N 2.605 122.745 120.300 -0.267 0.000 2.439 122 Y HA -0.125 4.427 4.550 0.003 0.000 0.292 122 Y C 2.582 178.222 175.900 -0.433 0.000 1.130 122 Y CA 1.717 59.419 58.100 -0.663 0.000 1.254 122 Y CB 0.088 38.168 38.460 -0.633 0.000 1.000 122 Y HN 0.407 nan 8.280 nan 0.000 0.554 123 Q N -1.442 118.105 119.800 -0.422 0.000 2.369 123 Q HA -0.173 4.169 4.340 0.004 0.000 0.206 123 Q C 0.531 176.199 176.000 -0.554 0.000 0.963 123 Q CA 1.284 56.760 55.803 -0.546 0.000 0.894 123 Q CB -0.617 27.809 28.738 -0.520 0.000 0.965 123 Q HN 0.609 nan 8.270 nan 0.000 0.475 124 Y N 1.157 121.330 120.300 -0.210 0.000 2.461 124 Y HA 0.397 4.949 4.550 0.004 0.000 0.277 124 Y C 0.902 176.722 175.900 -0.133 0.000 1.182 124 Y CA -0.363 57.642 58.100 -0.159 0.000 1.276 124 Y CB 0.005 38.367 38.460 -0.162 0.000 1.087 124 Y HN 0.150 nan 8.280 nan 0.000 0.519 125 A N 0.770 123.532 122.820 -0.098 0.000 2.520 125 A HA 0.507 4.829 4.320 0.004 0.000 0.245 125 A C 1.074 178.641 177.584 -0.028 0.000 1.072 125 A CA 1.073 53.095 52.037 -0.026 0.000 0.761 125 A CB -0.633 18.268 19.000 -0.165 0.000 1.004 125 A HN 0.612 nan 8.150 nan 0.000 0.499 126 G N 1.039 109.860 108.800 0.035 0.000 2.270 126 G HA2 0.355 4.317 3.960 0.004 0.000 0.268 126 G HA3 0.355 4.317 3.960 0.004 0.000 0.268 126 G C -0.149 174.767 174.900 0.027 0.000 1.312 126 G CA -0.126 44.988 45.100 0.025 0.000 1.050 126 G HN 1.636 nan 8.290 nan 0.000 0.474 127 I N -1.016 119.564 120.570 0.017 0.000 2.787 127 I HA 0.663 4.835 4.170 0.004 0.000 0.185 127 I C 1.021 177.144 176.117 0.011 0.000 1.377 127 I CA -0.355 60.952 61.300 0.011 0.000 0.609 127 I CB -0.196 37.809 38.000 0.007 0.000 1.848 127 I HN 0.508 nan 8.210 nan 0.000 1.026 128 E N 0.424 120.640 120.200 0.025 0.000 1.943 128 E HA 0.023 4.376 4.350 0.004 0.000 0.254 128 E C 0.020 176.648 176.600 0.046 0.000 1.239 128 E CA 0.641 57.074 56.400 0.054 0.000 1.027 128 E CB -0.645 29.117 29.700 0.103 0.000 1.087 128 E HN 0.702 nan 8.360 nan 0.000 0.437 129 T N 0.436 115.000 114.554 0.017 0.000 3.132 129 T HA 0.260 4.612 4.350 0.004 0.000 0.274 129 T C 0.067 174.768 174.700 0.001 0.000 1.011 129 T CA -0.566 61.554 62.100 0.034 0.000 0.899 129 T CB 0.169 69.067 68.868 0.050 0.000 1.089 129 T HN 0.046 nan 8.240 nan 0.000 0.543 130 L N 1.804 122.975 121.223 -0.086 0.000 2.322 130 L HA 0.587 4.929 4.340 0.004 0.000 0.279 130 L C 1.253 178.136 176.870 0.022 0.000 1.036 130 L CA 0.062 54.774 54.840 -0.212 0.000 0.807 130 L CB 1.739 43.561 42.059 -0.395 0.000 1.226 130 L HN 0.131 nan 8.230 nan 0.000 0.433 131 T N 0.346 115.017 114.554 0.196 0.000 3.045 131 T HA 0.235 4.587 4.350 0.004 0.000 0.239 131 T C 0.497 175.241 174.700 0.073 0.000 1.008 131 T CA 0.185 62.368 62.100 0.138 0.000 1.143 131 T CB 0.153 69.093 68.868 0.119 0.000 0.894 131 T HN 0.489 nan 8.240 nan 0.000 0.451 132 N N 2.441 121.137 118.700 -0.005 0.000 2.417 132 N HA 0.359 5.101 4.740 0.004 0.000 0.300 132 N C -3.044 172.357 175.510 -0.181 0.000 1.102 132 N CA -1.775 51.172 53.050 -0.171 0.000 0.886 132 N CB 1.253 39.543 38.487 -0.329 0.000 1.203 132 N HN 0.103 nan 8.380 nan 0.000 0.496 133 P HA 0.091 nan 4.420 nan 0.000 0.268 133 P C 0.185 177.390 177.300 -0.159 0.000 1.205 133 P CA 0.025 63.017 63.100 -0.180 0.000 0.771 133 P CB 0.862 32.494 31.700 -0.114 0.000 0.858 134 L N 3.998 125.130 121.223 -0.151 0.000 2.476 134 L HA 0.235 4.577 4.340 0.004 0.000 0.255 134 L C -1.731 175.087 176.870 -0.086 0.000 1.218 134 L CA -1.850 52.919 54.840 -0.120 0.000 0.819 134 L CB -0.745 41.242 42.059 -0.121 0.000 1.119 134 L HN 0.224 nan 8.230 nan 0.000 0.485 135 P HA 0.113 nan 4.420 nan 0.000 0.268 135 P C -2.433 174.874 177.300 0.012 0.000 1.205 135 P CA -1.007 62.098 63.100 0.009 0.000 0.771 135 P CB -0.283 31.463 31.700 0.077 0.000 0.858 136 P HA -0.005 nan 4.420 nan 0.000 0.261 136 P C -0.516 176.813 177.300 0.048 0.000 1.173 136 P CA 1.008 64.130 63.100 0.036 0.000 0.760 136 P CB 0.204 31.932 31.700 0.047 0.000 0.783 137 I N 2.880 123.472 120.570 0.037 0.000 2.418 137 I HA 0.218 4.390 4.170 0.004 0.000 0.287 137 I C -0.126 176.029 176.117 0.063 0.000 1.008 137 I CA -1.075 60.255 61.300 0.050 0.000 1.104 137 I CB 2.142 40.161 38.000 0.032 0.000 1.264 137 I HN -0.028 nan 8.210 nan 0.000 0.438 138 V N 5.782 125.744 119.914 0.080 0.000 2.277 138 V HA 0.453 4.575 4.120 0.004 0.000 0.269 138 V C 0.591 176.752 176.094 0.111 0.000 1.036 138 V CA -0.567 61.785 62.300 0.087 0.000 0.821 138 V CB 1.026 32.893 31.823 0.074 0.000 1.052 138 V HN 0.818 nan 8.190 nan 0.000 0.462 139 A N 4.822 127.711 122.820 0.115 0.000 2.506 139 A HA 0.557 4.879 4.320 0.004 0.000 0.320 139 A C -0.027 177.670 177.584 0.189 0.000 1.424 139 A CA -0.287 51.853 52.037 0.172 0.000 1.044 139 A CB 0.664 19.697 19.000 0.055 0.000 1.140 139 A HN 0.997 nan 8.150 nan 0.000 0.538 140 V N 4.793 124.847 119.914 0.233 0.000 2.389 140 V HA 0.221 4.343 4.120 0.004 0.000 0.264 140 V C 0.182 176.458 176.094 0.304 0.000 1.049 140 V CA -0.585 61.839 62.300 0.206 0.000 0.932 140 V CB 0.594 32.497 31.823 0.133 0.000 1.011 140 V HN 0.858 nan 8.190 nan 0.000 0.475 141 N N 4.173 123.034 118.700 0.269 0.000 2.456 141 N HA 0.265 5.007 4.740 0.004 0.000 0.288 141 N C 0.281 175.908 175.510 0.195 0.000 1.059 141 N CA -0.263 52.976 53.050 0.315 0.000 0.946 141 N CB 2.056 40.676 38.487 0.222 0.000 1.150 141 N HN 0.711 nan 8.380 nan 0.000 0.479 142 T N 1.016 115.674 114.554 0.173 0.000 3.010 142 T HA 0.127 4.479 4.350 0.004 0.000 0.257 142 T C -0.242 174.513 174.700 0.091 0.000 1.020 142 T CA 0.455 62.617 62.100 0.104 0.000 0.938 142 T CB 0.238 69.146 68.868 0.067 0.000 1.049 142 T HN 0.437 nan 8.240 nan 0.000 0.522 143 T N 1.687 116.312 114.554 0.118 0.000 2.848 143 T HA 0.611 4.963 4.350 0.004 0.000 0.285 143 T C -0.559 174.205 174.700 0.107 0.000 0.995 143 T CA -0.515 61.646 62.100 0.101 0.000 0.970 143 T CB 1.395 70.327 68.868 0.106 0.000 0.976 143 T HN 0.033 nan 8.240 nan 0.000 0.441 144 A N 2.723 125.590 122.820 0.078 0.000 3.091 144 A HA 0.632 4.954 4.320 0.004 0.000 0.264 144 A C 1.174 178.810 177.584 0.087 0.000 1.673 144 A CA 0.187 52.269 52.037 0.074 0.000 1.362 144 A CB -0.776 18.247 19.000 0.037 0.000 1.137 144 A HN 1.001 nan 8.150 nan 0.000 0.617 145 G N -0.435 108.443 108.800 0.129 0.000 3.320 145 G HA2 0.070 4.032 3.960 0.004 0.000 0.180 145 G HA3 0.070 4.032 3.960 0.004 0.000 0.180 145 G C 1.368 176.424 174.900 0.260 0.000 1.267 145 G CA 0.965 46.150 45.100 0.141 0.000 0.822 145 G HN 0.695 nan 8.290 nan 0.000 0.681 146 T N -1.065 113.657 114.554 0.281 0.000 2.896 146 T HA 0.351 4.703 4.350 0.004 0.000 0.263 146 T C 1.931 176.851 174.700 0.366 0.000 1.050 146 T CA 1.875 64.195 62.100 0.367 0.000 1.140 146 T CB -0.227 68.788 68.868 0.246 0.000 0.877 146 T HN 1.833 nan 8.240 nan 0.000 0.457 147 A N 0.511 123.489 122.820 0.263 0.000 2.847 147 A HA -0.219 4.103 4.320 0.004 0.000 0.263 147 A C 1.764 179.397 177.584 0.082 0.000 1.391 147 A CA 1.173 53.317 52.037 0.178 0.000 0.866 147 A CB -2.599 16.542 19.000 0.235 0.000 1.057 147 A HN 0.595 nan 8.150 nan 0.000 0.673 148 S N 0.281 116.031 115.700 0.085 0.000 2.419 148 S HA -0.168 4.304 4.470 0.004 0.000 0.235 148 S C 1.850 176.359 174.600 -0.151 0.000 1.019 148 S CA 1.292 59.508 58.200 0.027 0.000 0.982 148 S CB -0.255 63.028 63.200 0.138 0.000 0.789 148 S HN 0.999 nan 8.310 nan 0.000 0.490 149 E N 0.836 120.819 120.200 -0.362 0.000 2.472 149 E HA -0.037 4.315 4.350 0.004 0.000 0.200 149 E C 1.190 177.696 176.600 -0.157 0.000 1.046 149 E CA 0.589 56.745 56.400 -0.406 0.000 0.871 149 E CB -0.168 29.258 29.700 -0.456 0.000 0.806 149 E HN 0.394 nan 8.360 nan 0.000 0.533 150 V N 0.345 120.190 119.914 -0.116 0.000 3.432 150 V HA 0.094 4.216 4.120 0.004 0.000 0.298 150 V C 0.501 176.511 176.094 -0.140 0.000 1.464 150 V CA 0.374 62.615 62.300 -0.099 0.000 1.046 150 V CB 0.932 32.711 31.823 -0.074 0.000 0.887 150 V HN 0.182 nan 8.190 nan 0.000 0.441 151 T N 0.339 114.819 114.554 -0.124 0.000 2.943 151 T HA 0.272 4.624 4.350 0.004 0.000 0.284 151 T C 1.257 175.896 174.700 -0.100 0.000 1.015 151 T CA -0.571 61.452 62.100 -0.127 0.000 1.042 151 T CB 1.157 69.994 68.868 -0.051 0.000 1.055 151 T HN 0.463 nan 8.240 nan 0.000 0.500 152 R N 1.787 122.190 120.500 -0.162 0.000 2.297 152 R HA 0.092 4.434 4.340 0.004 0.000 0.197 152 R C -0.379 175.768 176.300 -0.255 0.000 0.943 152 R CA 0.264 56.230 56.100 -0.223 0.000 1.038 152 R CB -0.352 29.776 30.300 -0.288 0.000 0.957 152 R HN 0.579 nan 8.270 nan 0.000 0.484 153 H N 0.086 119.116 119.070 -0.066 0.000 2.502 153 H HA 0.274 4.832 4.556 0.003 0.000 0.327 153 H C -0.856 174.451 175.328 -0.036 0.000 1.099 153 H CA -0.257 55.770 56.048 -0.035 0.000 1.323 153 H CB 1.604 31.363 29.762 -0.005 0.000 1.450 153 H HN 0.101 nan 8.280 nan 0.000 0.502 154 C N 5.031 124.372 119.300 0.068 0.000 2.344 154 C HA 0.549 5.011 4.460 0.004 0.000 0.326 154 C C -0.711 174.248 174.990 -0.051 0.000 1.201 154 C CA -0.566 58.455 59.018 0.005 0.000 1.410 154 C CB -0.628 27.099 27.740 -0.022 0.000 2.070 154 C HN 0.694 nan 8.230 nan 0.000 0.445 155 V N 8.955 128.813 119.914 -0.093 0.000 2.378 155 V HA 0.638 4.760 4.120 0.004 0.000 0.288 155 V C -1.127 174.791 176.094 -0.293 0.000 1.016 155 V CA -0.318 61.857 62.300 -0.209 0.000 0.840 155 V CB 1.177 32.915 31.823 -0.141 0.000 0.994 155 V HN 0.790 nan 8.190 nan 0.000 0.431 156 L N 4.792 125.661 121.223 -0.590 0.000 2.304 156 L HA 0.702 5.044 4.340 0.004 0.000 0.268 156 L C 0.435 177.037 176.870 -0.446 0.000 1.010 156 L CA -0.308 54.230 54.840 -0.504 0.000 0.813 156 L CB 2.116 43.872 42.059 -0.505 0.000 1.315 156 L HN 0.573 nan 8.230 nan 0.000 0.445 157 T N 1.158 115.626 114.554 -0.143 0.000 2.794 157 T HA 0.292 4.644 4.350 0.004 0.000 0.280 157 T C 0.157 174.943 174.700 0.142 0.000 0.987 157 T CA -0.532 61.571 62.100 0.005 0.000 0.993 157 T CB 1.028 69.903 68.868 0.011 0.000 0.939 157 T HN 0.356 nan 8.240 nan 0.000 0.449 158 N N 1.532 120.368 118.700 0.226 0.000 2.520 158 N HA 0.117 4.859 4.740 0.004 0.000 0.273 158 N C 1.009 176.554 175.510 0.058 0.000 1.155 158 N CA 0.137 53.285 53.050 0.164 0.000 0.967 158 N CB 1.272 39.788 38.487 0.047 0.000 1.092 158 N HN 0.494 nan 8.380 nan 0.000 0.457 159 T N 2.251 116.823 114.554 0.030 0.000 3.009 159 T HA -0.040 4.312 4.350 0.004 0.000 0.258 159 T C 1.413 176.102 174.700 -0.018 0.000 1.063 159 T CA 0.730 62.838 62.100 0.013 0.000 1.139 159 T CB 0.083 68.963 68.868 0.020 0.000 0.890 159 T HN 0.546 nan 8.240 nan 0.000 0.471 160 E N 1.176 121.342 120.200 -0.057 0.000 2.046 160 E HA -0.095 4.258 4.350 0.004 0.000 0.190 160 E C 2.364 178.921 176.600 -0.072 0.000 0.982 160 E CA 1.606 57.959 56.400 -0.079 0.000 0.800 160 E CB 0.026 29.645 29.700 -0.135 0.000 0.756 160 E HN 0.584 nan 8.360 nan 0.000 0.449 161 T N -3.592 110.908 114.554 -0.089 0.000 3.044 161 T HA 0.207 4.559 4.350 0.004 0.000 0.250 161 T C 1.165 175.860 174.700 -0.009 0.000 1.081 161 T CA 0.848 62.915 62.100 -0.055 0.000 1.040 161 T CB 0.073 68.895 68.868 -0.078 0.000 0.962 161 T HN 0.243 nan 8.240 nan 0.000 0.506 162 K N -0.829 119.572 120.400 0.001 0.000 3.130 162 K HA 0.086 4.409 4.320 0.004 0.000 0.282 162 K C 0.285 176.912 176.600 0.045 0.000 1.145 162 K CA 1.385 57.686 56.287 0.023 0.000 0.831 162 K CB -2.920 29.590 32.500 0.016 0.000 1.226 162 K HN 1.851 nan 8.250 nan 0.000 0.478 163 V N 0.092 120.044 119.914 0.063 0.000 2.604 163 V HA 0.725 4.847 4.120 0.004 0.000 0.305 163 V C 0.429 176.611 176.094 0.146 0.000 1.043 163 V CA -1.011 61.345 62.300 0.094 0.000 0.888 163 V CB 1.569 33.452 31.823 0.100 0.000 0.995 163 V HN 0.371 nan 8.190 nan 0.000 0.429 164 K N 3.724 124.191 120.400 0.111 0.000 2.355 164 K HA 0.613 4.935 4.320 0.004 0.000 0.270 164 K C -0.739 175.987 176.600 0.210 0.000 1.003 164 K CA 0.291 56.628 56.287 0.084 0.000 0.957 164 K CB 0.694 33.176 32.500 -0.029 0.000 0.939 164 K HN 0.770 nan 8.250 nan 0.000 0.482 165 F N -1.512 118.500 119.950 0.104 0.000 2.593 165 F HA 0.650 5.179 4.527 0.003 0.000 0.320 165 F C -0.893 174.956 175.800 0.081 0.000 1.060 165 F CA -1.373 56.703 58.000 0.126 0.000 0.940 165 F CB 0.848 39.987 39.000 0.233 0.000 1.268 165 F HN 0.050 nan 8.300 nan 0.000 0.475 166 V N 3.087 123.125 119.914 0.207 0.000 2.628 166 V HA 0.514 4.636 4.120 0.004 0.000 0.306 166 V C -0.329 175.871 176.094 0.176 0.000 1.045 166 V CA -0.810 61.557 62.300 0.112 0.000 0.905 166 V CB 1.798 33.697 31.823 0.125 0.000 0.997 166 V HN 0.741 nan 8.190 nan 0.000 0.436 167 I N 4.056 124.696 120.570 0.116 0.000 2.411 167 I HA 0.406 4.578 4.170 0.004 0.000 0.284 167 I C -0.721 175.400 176.117 0.006 0.000 1.012 167 I CA -0.657 60.692 61.300 0.082 0.000 1.119 167 I CB 1.900 39.954 38.000 0.090 0.000 1.261 167 I HN 0.286 nan 8.210 nan 0.000 0.448 168 V N 4.892 124.795 119.914 -0.018 0.000 2.294 168 V HA 0.451 4.573 4.120 0.004 0.000 0.272 168 V C 0.040 176.076 176.094 -0.097 0.000 1.027 168 V CA -0.140 62.095 62.300 -0.109 0.000 0.823 168 V CB 0.941 32.706 31.823 -0.096 0.000 1.030 168 V HN 0.762 nan 8.190 nan 0.000 0.457 169 S N 4.473 120.098 115.700 -0.126 0.000 2.536 169 S HA 0.386 4.858 4.470 0.004 0.000 0.271 169 S C 0.471 175.015 174.600 -0.093 0.000 1.134 169 S CA -0.745 57.397 58.200 -0.097 0.000 0.897 169 S CB 1.328 64.420 63.200 -0.179 0.000 1.094 169 S HN 0.819 nan 8.310 nan 0.000 0.473 170 W N 4.918 126.159 121.300 -0.098 0.000 2.387 170 W HA -0.050 4.612 4.660 0.003 0.000 0.272 170 W C 0.749 177.228 176.519 -0.068 0.000 1.224 170 W CA 0.577 57.870 57.345 -0.087 0.000 1.210 170 W CB -0.546 28.875 29.460 -0.066 0.000 1.125 170 W HN 0.666 nan 8.180 nan 0.000 0.572 171 R N 0.826 120.817 120.500 -0.848 0.000 2.276 171 R HA 0.002 4.344 4.340 0.004 0.000 0.203 171 R C 1.543 177.614 176.300 -0.382 0.000 1.017 171 R CA 1.077 56.674 56.100 -0.839 0.000 1.010 171 R CB -0.377 29.405 30.300 -0.862 0.000 0.900 171 R HN 0.388 nan 8.270 nan 0.000 0.469 172 N N 0.135 118.677 118.700 -0.262 0.000 2.463 172 N HA -0.030 4.712 4.740 0.004 0.000 0.181 172 N C -0.405 175.039 175.510 -0.111 0.000 1.078 172 N CA -0.235 52.719 53.050 -0.160 0.000 0.902 172 N CB 0.204 38.611 38.487 -0.132 0.000 0.970 172 N HN -0.060 nan 8.380 nan 0.000 0.451 173 L N 2.623 123.785 121.223 -0.101 0.000 2.615 173 L HA 0.071 4.413 4.340 0.004 0.000 0.271 173 L C -1.947 174.896 176.870 -0.045 0.000 1.183 173 L CA -1.181 53.626 54.840 -0.056 0.000 0.933 173 L CB -0.217 41.839 42.059 -0.005 0.000 1.199 173 L HN -0.077 nan 8.230 nan 0.000 0.487 174 P HA 0.083 nan 4.420 nan 0.000 0.268 174 P C 0.466 177.771 177.300 0.008 0.000 1.208 174 P CA 0.041 63.134 63.100 -0.011 0.000 0.777 174 P CB 0.594 32.290 31.700 -0.008 0.000 0.875 175 S N -0.231 115.482 115.700 0.022 0.000 2.355 175 S HA -0.000 4.472 4.470 0.004 0.000 0.222 175 S C 0.800 175.433 174.600 0.056 0.000 1.031 175 S CA 0.864 59.086 58.200 0.037 0.000 0.993 175 S CB -0.050 63.175 63.200 0.041 0.000 0.859 175 S HN 0.296 nan 8.310 nan 0.000 0.453 176 V N 1.532 121.489 119.914 0.072 0.000 2.841 176 V HA 0.574 4.696 4.120 0.004 0.000 0.310 176 V C -0.483 175.675 176.094 0.107 0.000 1.090 176 V CA -0.872 61.494 62.300 0.110 0.000 0.930 176 V CB 2.128 34.049 31.823 0.164 0.000 1.014 176 V HN 0.370 nan 8.190 nan 0.000 0.425 177 S N 4.957 120.730 115.700 0.122 0.000 2.501 177 S HA 0.843 5.315 4.470 0.004 0.000 0.301 177 S C -0.951 173.770 174.600 0.201 0.000 1.096 177 S CA -0.598 57.672 58.200 0.118 0.000 1.063 177 S CB 1.435 64.680 63.200 0.074 0.000 1.042 177 S HN 0.543 nan 8.310 nan 0.000 0.494 178 I N 2.892 123.569 120.570 0.179 0.000 2.447 178 I HA 0.390 4.562 4.170 0.004 0.000 0.287 178 I C -0.684 175.548 176.117 0.192 0.000 1.023 178 I CA -0.615 60.807 61.300 0.204 0.000 1.083 178 I CB 1.953 40.030 38.000 0.128 0.000 1.245 178 I HN 0.656 nan 8.210 nan 0.000 0.434 179 N N 4.886 123.732 118.700 0.242 0.000 2.776 179 N HA 0.168 4.910 4.740 0.004 0.000 0.245 179 N C -1.380 174.256 175.510 0.210 0.000 1.121 179 N CA -0.372 52.812 53.050 0.224 0.000 0.852 179 N CB 1.398 40.044 38.487 0.266 0.000 1.142 179 N HN 0.521 nan 8.380 nan 0.000 0.514 180 D N 2.411 122.894 120.400 0.139 0.000 2.373 180 D HA 0.253 4.896 4.640 0.004 0.000 0.227 180 D C -1.412 174.924 176.300 0.059 0.000 1.091 180 D CA -2.091 51.971 54.000 0.102 0.000 0.840 180 D CB 1.815 42.660 40.800 0.075 0.000 1.060 180 D HN 0.194 nan 8.370 nan 0.000 0.502 181 P HA -0.141 nan 4.420 nan 0.000 0.222 181 P C 1.585 178.881 177.300 -0.007 0.000 1.147 181 P CA 0.184 63.269 63.100 -0.025 0.000 0.790 181 P CB 0.576 32.218 31.700 -0.097 0.000 0.780 182 L N -1.154 120.076 121.223 0.012 0.000 2.191 182 L HA -0.103 4.239 4.340 0.004 0.000 0.212 182 L C 2.228 179.113 176.870 0.025 0.000 1.103 182 L CA 1.444 56.294 54.840 0.017 0.000 0.769 182 L CB -1.775 40.301 42.059 0.028 0.000 0.908 182 L HN -0.054 nan 8.230 nan 0.000 0.438 183 L N -1.581 119.664 121.223 0.036 0.000 2.552 183 L HA -0.017 4.325 4.340 0.004 0.000 0.227 183 L C 1.990 178.879 176.870 0.033 0.000 1.146 183 L CA 1.204 56.069 54.840 0.042 0.000 0.858 183 L CB -0.506 41.587 42.059 0.058 0.000 0.969 183 L HN 0.278 nan 8.230 nan 0.000 0.451 184 M N -2.455 117.158 119.600 0.023 0.000 2.367 184 M HA 0.101 4.583 4.480 0.004 0.000 0.256 184 M C 1.921 178.226 176.300 0.009 0.000 1.091 184 M CA 0.351 55.662 55.300 0.018 0.000 1.049 184 M CB 0.277 32.885 32.600 0.013 0.000 1.406 184 M HN 0.077 nan 8.290 nan 0.000 0.498 185 I N 0.870 121.442 120.570 0.004 0.000 2.248 185 I HA -0.226 3.946 4.170 0.004 0.000 0.248 185 I C 2.270 178.388 176.117 0.003 0.000 1.107 185 I CA 1.535 62.834 61.300 -0.000 0.000 1.373 185 I CB -0.650 37.349 38.000 -0.001 0.000 1.055 185 I HN 0.381 nan 8.210 nan 0.000 0.418 186 G N 0.910 109.715 108.800 0.007 0.000 2.776 186 G HA2 -0.082 3.880 3.960 0.004 0.000 0.209 186 G HA3 -0.082 3.880 3.960 0.004 0.000 0.209 186 G C 0.624 175.529 174.900 0.009 0.000 1.145 186 G CA -0.203 44.901 45.100 0.007 0.000 0.791 186 G HN 0.276 nan 8.290 nan 0.000 0.530 187 K N 1.761 122.168 120.400 0.010 0.000 2.412 187 K HA 0.168 4.490 4.320 0.004 0.000 0.284 187 K C -2.374 174.231 176.600 0.009 0.000 1.046 187 K CA -1.280 55.014 56.287 0.012 0.000 0.999 187 K CB 0.772 33.282 32.500 0.015 0.000 0.941 187 K HN 0.048 nan 8.250 nan 0.000 0.474 188 P HA -0.066 nan 4.420 nan 0.000 0.269 188 P C 0.387 177.690 177.300 0.006 0.000 1.209 188 P CA 0.079 63.182 63.100 0.006 0.000 0.776 188 P CB 0.806 32.510 31.700 0.006 0.000 0.876 189 A N 3.785 126.607 122.820 0.003 0.000 1.896 189 A HA -0.295 4.027 4.320 0.004 0.000 0.220 189 A C 2.177 179.762 177.584 0.002 0.000 1.206 189 A CA 2.731 54.770 52.037 0.002 0.000 0.647 189 A CB -1.776 17.225 19.000 0.000 0.000 0.828 189 A HN 0.578 nan 8.150 nan 0.000 0.455 190 A N -0.816 122.005 122.820 0.002 0.000 1.908 190 A HA -0.109 4.213 4.320 0.004 0.000 0.218 190 A C 2.209 179.795 177.584 0.005 0.000 1.181 190 A CA 1.683 53.721 52.037 0.001 0.000 0.627 190 A CB -0.555 18.445 19.000 0.001 0.000 0.818 190 A HN 0.569 nan 8.150 nan 0.000 0.445 191 L N 0.146 121.375 121.223 0.009 0.000 2.093 191 L HA -0.118 4.224 4.340 0.004 0.000 0.208 191 L C 2.799 179.679 176.870 0.017 0.000 1.085 191 L CA 2.561 57.411 54.840 0.016 0.000 0.755 191 L CB -0.947 41.124 42.059 0.020 0.000 0.904 191 L HN 0.641 nan 8.230 nan 0.000 0.435 192 T N -2.214 112.348 114.554 0.012 0.000 2.995 192 T HA -0.043 4.309 4.350 0.004 0.000 0.269 192 T C 1.823 176.527 174.700 0.007 0.000 1.091 192 T CA 1.012 63.119 62.100 0.012 0.000 1.128 192 T CB -0.115 68.759 68.868 0.009 0.000 0.891 192 T HN 0.365 nan 8.240 nan 0.000 0.492 193 A N 1.370 124.191 122.820 0.001 0.000 1.872 193 A HA 0.486 4.808 4.320 0.004 0.000 0.214 193 A C 2.836 180.412 177.584 -0.013 0.000 1.187 193 A CA 1.536 53.569 52.037 -0.007 0.000 0.614 193 A CB -1.390 17.604 19.000 -0.010 0.000 0.826 193 A HN 0.738 nan 8.150 nan 0.000 0.442 194 A N -0.023 122.792 122.820 -0.008 0.000 1.877 194 A HA -0.109 4.214 4.320 0.004 0.000 0.216 194 A C 2.448 180.025 177.584 -0.011 0.000 1.186 194 A CA 2.615 54.644 52.037 -0.013 0.000 0.620 194 A CB -1.499 17.502 19.000 0.003 0.000 0.822 194 A HN 0.740 nan 8.150 nan 0.000 0.443 195 T N -2.525 112.037 114.554 0.014 0.000 2.833 195 T HA 0.016 4.368 4.350 0.004 0.000 0.269 195 T C 1.858 176.560 174.700 0.004 0.000 1.054 195 T CA 1.545 63.663 62.100 0.030 0.000 1.135 195 T CB -0.845 68.054 68.868 0.052 0.000 0.869 195 T HN 0.426 nan 8.240 nan 0.000 0.466 196 G N 1.286 110.083 108.800 -0.004 0.000 2.402 196 G HA2 -0.079 3.883 3.960 0.004 0.000 0.216 196 G HA3 -0.079 3.883 3.960 0.004 0.000 0.216 196 G C 1.595 176.472 174.900 -0.039 0.000 1.162 196 G CA 0.788 45.881 45.100 -0.011 0.000 0.777 196 G HN 0.335 nan 8.290 nan 0.000 0.539 197 M N 0.702 120.268 119.600 -0.057 0.000 2.254 197 M HA 0.048 4.530 4.480 0.004 0.000 0.265 197 M C 1.982 178.192 176.300 -0.149 0.000 1.066 197 M CA 0.890 56.139 55.300 -0.085 0.000 1.123 197 M CB -0.792 31.759 32.600 -0.081 0.000 1.388 197 M HN 0.201 nan 8.290 nan 0.000 0.425 198 D N 0.736 121.031 120.400 -0.175 0.000 2.104 198 D HA -0.121 4.521 4.640 0.004 0.000 0.194 198 D C 1.891 177.877 176.300 -0.522 0.000 0.994 198 D CA 1.924 55.734 54.000 -0.316 0.000 0.830 198 D CB 0.142 40.860 40.800 -0.138 0.000 0.959 198 D HN 0.262 nan 8.370 nan 0.000 0.452 199 A N 0.394 123.070 122.820 -0.240 0.000 1.902 199 A HA -0.102 4.220 4.320 0.004 0.000 0.217 199 A C 2.472 180.027 177.584 -0.048 0.000 1.181 199 A CA 1.140 53.124 52.037 -0.088 0.000 0.623 199 A CB -0.938 18.083 19.000 0.035 0.000 0.818 199 A HN 0.417 nan 8.150 nan 0.000 0.443 200 L N -0.499 120.688 121.223 -0.061 0.000 1.989 200 L HA -0.195 4.147 4.340 0.004 0.000 0.211 200 L C 2.717 179.576 176.870 -0.020 0.000 1.071 200 L CA 2.309 57.132 54.840 -0.029 0.000 0.749 200 L CB -0.731 41.306 42.059 -0.036 0.000 0.890 200 L HN 0.423 nan 8.230 nan 0.000 0.431 201 T N -1.547 112.961 114.554 -0.076 0.000 2.665 201 T HA -0.272 4.080 4.350 0.004 0.000 0.268 201 T C 1.538 176.291 174.700 0.089 0.000 1.035 201 T CA 1.840 63.925 62.100 -0.026 0.000 1.151 201 T CB -0.624 68.172 68.868 -0.120 0.000 0.862 201 T HN 0.559 nan 8.240 nan 0.000 0.438 202 H N 0.780 119.873 119.070 0.038 0.000 2.319 202 H HA -0.053 4.505 4.556 0.003 0.000 0.297 202 H C 2.619 177.992 175.328 0.074 0.000 1.097 202 H CA 0.932 56.951 56.048 -0.049 0.000 1.285 202 H CB -0.170 29.531 29.762 -0.101 0.000 1.368 202 H HN 0.404 nan 8.280 nan 0.000 0.495 203 A N 0.833 123.769 122.820 0.194 0.000 1.855 203 A HA -0.159 4.163 4.320 0.004 0.000 0.215 203 A C 2.669 180.323 177.584 0.117 0.000 1.191 203 A CA 1.904 54.022 52.037 0.136 0.000 0.613 203 A CB -1.003 18.036 19.000 0.065 0.000 0.829 203 A HN 0.354 nan 8.150 nan 0.000 0.442 204 V N -1.955 118.011 119.914 0.086 0.000 2.427 204 V HA -0.183 3.939 4.120 0.004 0.000 0.248 204 V C 1.895 178.046 176.094 0.095 0.000 1.051 204 V CA 2.312 64.659 62.300 0.078 0.000 1.048 204 V CB -0.967 30.884 31.823 0.047 0.000 0.666 204 V HN 0.576 nan 8.190 nan 0.000 0.456 205 E N 1.193 121.462 120.200 0.115 0.000 2.072 205 E HA -0.112 4.240 4.350 0.004 0.000 0.191 205 E C 2.414 179.082 176.600 0.113 0.000 0.985 205 E CA 1.414 57.884 56.400 0.116 0.000 0.801 205 E CB -0.353 29.434 29.700 0.146 0.000 0.750 205 E HN 0.737 nan 8.360 nan 0.000 0.452 206 A N 0.798 123.710 122.820 0.153 0.000 1.930 206 A HA -0.198 4.124 4.320 0.004 0.000 0.217 206 A C 2.002 179.668 177.584 0.137 0.000 1.175 206 A CA 1.115 53.249 52.037 0.161 0.000 0.627 206 A CB -0.652 18.478 19.000 0.216 0.000 0.815 206 A HN 0.322 nan 8.150 nan 0.000 0.443 207 Y N 1.096 121.388 120.300 -0.012 0.000 2.224 207 Y HA -0.124 4.429 4.550 0.004 0.000 0.289 207 Y C 1.868 177.708 175.900 -0.100 0.000 1.146 207 Y CA 1.534 59.594 58.100 -0.067 0.000 1.182 207 Y CB -0.114 38.283 38.460 -0.105 0.000 0.983 207 Y HN 0.451 nan 8.280 nan 0.000 0.524 208 I N -2.440 118.036 120.570 -0.157 0.000 3.956 208 I HA 0.219 4.391 4.170 0.004 0.000 0.333 208 I C 1.061 177.113 176.117 -0.108 0.000 1.302 208 I CA 0.001 61.160 61.300 -0.234 0.000 1.122 208 I CB -0.319 37.538 38.000 -0.238 0.000 1.013 208 I HN 0.010 nan 8.210 nan 0.000 0.405 209 S N 1.860 117.535 115.700 -0.042 0.000 2.566 209 S HA 0.038 4.510 4.470 0.004 0.000 0.280 209 S C 1.272 175.874 174.600 0.003 0.000 1.343 209 S CA -0.069 58.139 58.200 0.012 0.000 1.036 209 S CB 0.675 63.910 63.200 0.058 0.000 0.866 209 S HN 0.433 nan 8.310 nan 0.000 0.526 210 K N 1.715 122.142 120.400 0.044 0.000 2.280 210 K HA -0.071 4.251 4.320 0.004 0.000 0.202 210 K C 0.423 177.079 176.600 0.093 0.000 1.047 210 K CA 1.229 57.553 56.287 0.062 0.000 0.942 210 K CB -0.131 32.427 32.500 0.097 0.000 0.739 210 K HN 0.596 nan 8.250 nan 0.000 0.457 211 D N 0.646 121.108 120.400 0.103 0.000 2.340 211 D HA 0.075 4.718 4.640 0.004 0.000 0.217 211 D C 0.177 176.497 176.300 0.033 0.000 1.081 211 D CA 0.064 54.156 54.000 0.154 0.000 0.842 211 D CB 0.159 41.058 40.800 0.164 0.000 0.934 211 D HN 0.092 nan 8.370 nan 0.000 0.511 212 A N 1.969 124.771 122.820 -0.031 0.000 2.540 212 A HA 0.223 4.545 4.320 0.004 0.000 0.239 212 A C 0.723 178.148 177.584 -0.265 0.000 1.061 212 A CA 0.044 52.007 52.037 -0.123 0.000 0.758 212 A CB 0.073 18.988 19.000 -0.141 0.000 0.991 212 A HN 0.348 nan 8.150 nan 0.000 0.502 213 N N 1.655 120.139 118.700 -0.359 0.000 2.647 213 N HA 0.405 5.147 4.740 0.004 0.000 0.266 213 N C -2.858 172.499 175.510 -0.255 0.000 1.373 213 N CA -1.834 50.929 53.050 -0.478 0.000 0.807 213 N CB 1.428 39.278 38.487 -1.062 0.000 1.513 213 N HN 0.094 nan 8.380 nan 0.000 0.505 214 P HA -0.131 nan 4.420 nan 0.000 0.216 214 P C 1.566 178.794 177.300 -0.119 0.000 1.150 214 P CA 0.903 63.934 63.100 -0.114 0.000 0.843 214 P CB 0.260 31.904 31.700 -0.093 0.000 0.787 215 V N -0.849 118.955 119.914 -0.185 0.000 2.307 215 V HA -0.216 3.907 4.120 0.004 0.000 0.245 215 V C 2.319 178.321 176.094 -0.154 0.000 1.045 215 V CA 2.485 64.645 62.300 -0.233 0.000 1.024 215 V CB -1.816 29.776 31.823 -0.385 0.000 0.651 215 V HN 0.171 nan 8.190 nan 0.000 0.449 216 T N -0.325 114.184 114.554 -0.076 0.000 2.777 216 T HA -0.179 4.173 4.350 0.004 0.000 0.266 216 T C 1.661 176.404 174.700 0.071 0.000 1.040 216 T CA 1.625 63.765 62.100 0.067 0.000 1.141 216 T CB -0.412 68.487 68.868 0.052 0.000 0.868 216 T HN 0.458 nan 8.240 nan 0.000 0.444 217 D N 1.494 121.927 120.400 0.054 0.000 2.133 217 D HA -0.085 4.557 4.640 0.004 0.000 0.195 217 D C 2.334 178.672 176.300 0.064 0.000 0.997 217 D CA 1.275 55.367 54.000 0.154 0.000 0.840 217 D CB -0.576 40.331 40.800 0.178 0.000 0.947 217 D HN 0.399 nan 8.370 nan 0.000 0.452 218 A N 0.987 123.813 122.820 0.009 0.000 1.903 218 A HA -0.182 4.140 4.320 0.004 0.000 0.219 218 A C 2.321 179.896 177.584 -0.015 0.000 1.191 218 A CA 2.846 54.871 52.037 -0.020 0.000 0.638 218 A CB -0.804 18.169 19.000 -0.045 0.000 0.823 218 A HN 0.286 nan 8.150 nan 0.000 0.451 219 A N -0.716 122.116 122.820 0.021 0.000 1.898 219 A HA 0.314 4.637 4.320 0.004 0.000 0.214 219 A C 2.523 180.119 177.584 0.019 0.000 1.183 219 A CA 1.774 53.831 52.037 0.033 0.000 0.622 219 A CB -1.033 18.018 19.000 0.087 0.000 0.824 219 A HN 1.084 nan 8.150 nan 0.000 0.444 220 A N -0.119 122.722 122.820 0.035 0.000 1.883 220 A HA -0.177 4.145 4.320 0.004 0.000 0.217 220 A C 2.271 179.775 177.584 -0.133 0.000 1.186 220 A CA 1.980 54.022 52.037 0.009 0.000 0.624 220 A CB -0.631 18.427 19.000 0.096 0.000 0.822 220 A HN 0.532 nan 8.150 nan 0.000 0.444 221 M N -1.502 117.960 119.600 -0.230 0.000 2.080 221 M HA -0.237 4.245 4.480 0.004 0.000 0.260 221 M C 2.487 178.675 176.300 -0.186 0.000 1.068 221 M CA 2.175 57.279 55.300 -0.327 0.000 1.109 221 M CB -0.382 32.040 32.600 -0.297 0.000 1.342 221 M HN 0.540 nan 8.290 nan 0.000 0.405 222 Q N 0.533 120.263 119.800 -0.117 0.000 2.084 222 Q HA -0.114 4.228 4.340 0.004 0.000 0.202 222 Q C 1.973 177.932 176.000 -0.069 0.000 0.978 222 Q CA 2.304 58.055 55.803 -0.087 0.000 0.844 222 Q CB -0.337 28.363 28.738 -0.064 0.000 0.898 222 Q HN 0.481 nan 8.270 nan 0.000 0.426 223 A N 0.234 123.028 122.820 -0.044 0.000 1.865 223 A HA -0.192 4.130 4.320 0.004 0.000 0.217 223 A C 2.131 179.695 177.584 -0.034 0.000 1.191 223 A CA 1.721 53.751 52.037 -0.012 0.000 0.623 223 A CB -0.892 18.125 19.000 0.029 0.000 0.826 223 A HN 0.484 nan 8.150 nan 0.000 0.444 224 I N -1.044 119.484 120.570 -0.071 0.000 2.163 224 I HA -0.296 3.876 4.170 0.004 0.000 0.243 224 I C 2.700 178.770 176.117 -0.079 0.000 1.085 224 I CA 1.934 63.185 61.300 -0.081 0.000 1.347 224 I CB -0.310 37.607 38.000 -0.137 0.000 1.044 224 I HN 0.361 nan 8.210 nan 0.000 0.408 225 R N 1.070 121.511 120.500 -0.098 0.000 2.080 225 R HA -0.173 4.169 4.340 0.004 0.000 0.236 225 R C 2.353 178.597 176.300 -0.094 0.000 1.137 225 R CA 1.631 57.673 56.100 -0.096 0.000 0.943 225 R CB -0.311 29.924 30.300 -0.108 0.000 0.846 225 R HN 0.276 nan 8.270 nan 0.000 0.431 226 L N 0.194 121.362 121.223 -0.092 0.000 2.042 226 L HA -0.211 4.131 4.340 0.004 0.000 0.210 226 L C 2.444 179.289 176.870 -0.043 0.000 1.076 226 L CA 1.349 56.131 54.840 -0.097 0.000 0.749 226 L CB -0.367 41.664 42.059 -0.045 0.000 0.893 226 L HN 0.299 nan 8.230 nan 0.000 0.432 227 I N -0.231 120.325 120.570 -0.023 0.000 2.226 227 I HA -0.272 3.900 4.170 0.004 0.000 0.245 227 I C 2.731 178.839 176.117 -0.015 0.000 1.100 227 I CA 1.217 62.513 61.300 -0.007 0.000 1.374 227 I CB -0.396 37.600 38.000 -0.007 0.000 1.057 227 I HN 0.187 nan 8.210 nan 0.000 0.413 228 A N 0.529 123.331 122.820 -0.030 0.000 2.019 228 A HA -0.144 4.178 4.320 0.004 0.000 0.219 228 A C 2.269 179.837 177.584 -0.027 0.000 1.164 228 A CA 1.336 53.356 52.037 -0.029 0.000 0.644 228 A CB -0.447 18.530 19.000 -0.037 0.000 0.805 228 A HN 0.370 nan 8.150 nan 0.000 0.449 229 R N -1.052 119.425 120.500 -0.038 0.000 2.312 229 R HA 0.172 4.514 4.340 0.004 0.000 0.205 229 R C 0.546 176.849 176.300 0.006 0.000 0.904 229 R CA 0.538 56.618 56.100 -0.033 0.000 1.052 229 R CB 0.146 30.398 30.300 -0.080 0.000 1.014 229 R HN 0.501 nan 8.270 nan 0.000 0.503 230 N N -0.673 118.041 118.700 0.023 0.000 2.200 230 N HA -0.030 4.712 4.740 0.004 0.000 0.233 230 N C 1.208 176.747 175.510 0.048 0.000 1.236 230 N CA 0.015 53.108 53.050 0.072 0.000 0.845 230 N CB 0.365 38.941 38.487 0.149 0.000 1.257 230 N HN -0.007 nan 8.380 nan 0.000 0.472 231 L N 2.740 123.978 121.223 0.026 0.000 2.012 231 L HA -0.010 4.332 4.340 0.004 0.000 0.210 231 L C 2.304 179.180 176.870 0.011 0.000 1.073 231 L CA 1.754 56.603 54.840 0.015 0.000 0.748 231 L CB -0.486 41.575 42.059 0.003 0.000 0.891 231 L HN -0.007 nan 8.230 nan 0.000 0.431 232 R N -0.994 119.511 120.500 0.008 0.000 2.083 232 R HA -0.223 4.119 4.340 0.004 0.000 0.237 232 R C 2.214 178.520 176.300 0.010 0.000 1.137 232 R CA 2.073 58.176 56.100 0.005 0.000 0.951 232 R CB -0.292 30.010 30.300 0.003 0.000 0.851 232 R HN 0.475 nan 8.270 nan 0.000 0.434 233 Q N -0.513 119.299 119.800 0.019 0.000 2.167 233 Q HA -0.033 4.309 4.340 0.004 0.000 0.202 233 Q C 1.905 177.915 176.000 0.016 0.000 0.970 233 Q CA 1.538 57.354 55.803 0.021 0.000 0.855 233 Q CB -0.020 28.739 28.738 0.035 0.000 0.911 233 Q HN 0.356 nan 8.270 nan 0.000 0.438 234 A N 0.270 123.100 122.820 0.017 0.000 1.929 234 A HA -0.087 4.235 4.320 0.004 0.000 0.216 234 A C 2.197 179.784 177.584 0.005 0.000 1.176 234 A CA 1.375 53.417 52.037 0.009 0.000 0.628 234 A CB -0.744 18.262 19.000 0.010 0.000 0.816 234 A HN 0.330 nan 8.150 nan 0.000 0.444 235 V N -2.328 117.589 119.914 0.005 0.000 2.871 235 V HA 0.129 4.251 4.120 0.004 0.000 0.256 235 V C 2.303 178.398 176.094 0.001 0.000 1.082 235 V CA 1.625 63.926 62.300 0.002 0.000 1.105 235 V CB -0.800 31.023 31.823 -0.001 0.000 0.713 235 V HN 0.487 nan 8.190 nan 0.000 0.473 236 A N 0.752 123.573 122.820 0.003 0.000 1.845 236 A HA 0.164 4.486 4.320 0.004 0.000 0.215 236 A C 1.308 178.894 177.584 0.002 0.000 1.195 236 A CA 1.970 54.009 52.037 0.003 0.000 0.616 236 A CB -0.388 18.615 19.000 0.005 0.000 0.832 236 A HN 0.747 nan 8.150 nan 0.000 0.443 237 L N -1.325 119.899 121.223 0.002 0.000 2.406 237 L HA 0.654 4.996 4.340 0.004 0.000 0.270 237 L C 0.988 177.857 176.870 -0.001 0.000 0.982 237 L CA 0.301 55.141 54.840 0.001 0.000 0.843 237 L CB 1.379 43.439 42.059 0.001 0.000 1.225 237 L HN 0.167 nan 8.230 nan 0.000 0.412 238 G N 1.421 110.220 108.800 -0.002 0.000 2.448 238 G HA2 -0.210 3.752 3.960 0.004 0.000 0.219 238 G HA3 -0.210 3.752 3.960 0.004 0.000 0.219 238 G C 1.125 176.021 174.900 -0.007 0.000 1.127 238 G CA 0.890 45.988 45.100 -0.003 0.000 0.766 238 G HN 0.737 nan 8.290 nan 0.000 0.552 239 S N 0.097 115.793 115.700 -0.006 0.000 2.603 239 S HA 0.053 4.526 4.470 0.004 0.000 0.220 239 S C 1.020 175.612 174.600 -0.013 0.000 0.967 239 S CA -0.252 57.943 58.200 -0.008 0.000 0.920 239 S CB -0.169 63.028 63.200 -0.005 0.000 0.773 239 S HN 0.212 nan 8.310 nan 0.000 0.529 240 N N 2.249 120.941 118.700 -0.014 0.000 2.406 240 N HA 0.107 4.849 4.740 0.004 0.000 0.274 240 N C 0.693 176.180 175.510 -0.039 0.000 1.249 240 N CA -0.079 52.960 53.050 -0.019 0.000 0.951 240 N CB 0.125 38.606 38.487 -0.009 0.000 1.241 240 N HN 0.382 nan 8.380 nan 0.000 0.485 241 L N 2.943 124.137 121.223 -0.049 0.000 2.027 241 L HA -0.161 4.181 4.340 0.004 0.000 0.206 241 L C 2.191 178.978 176.870 -0.139 0.000 1.074 241 L CA 1.252 56.047 54.840 -0.075 0.000 0.745 241 L CB -0.130 41.895 42.059 -0.057 0.000 0.898 241 L HN 0.687 nan 8.230 nan 0.000 0.433 242 Q N -0.434 119.277 119.800 -0.149 0.000 2.096 242 Q HA -0.263 4.080 4.340 0.004 0.000 0.204 242 Q C 2.109 177.909 176.000 -0.334 0.000 0.982 242 Q CA 2.075 57.707 55.803 -0.285 0.000 0.850 242 Q CB -0.060 28.579 28.738 -0.166 0.000 0.901 242 Q HN 0.621 nan 8.270 nan 0.000 0.422 243 A N 0.516 123.272 122.820 -0.107 0.000 1.877 243 A HA -0.195 4.127 4.320 0.004 0.000 0.216 243 A C 2.054 179.609 177.584 -0.049 0.000 1.186 243 A CA 1.503 53.538 52.037 -0.004 0.000 0.620 243 A CB -0.455 18.558 19.000 0.023 0.000 0.822 243 A HN 0.235 nan 8.150 nan 0.000 0.443 244 R N 0.068 120.513 120.500 -0.092 0.000 2.083 244 R HA -0.107 4.235 4.340 0.004 0.000 0.237 244 R C 2.065 178.242 176.300 -0.205 0.000 1.137 244 R CA 1.893 57.929 56.100 -0.106 0.000 0.951 244 R CB -0.644 29.606 30.300 -0.083 0.000 0.851 244 R HN 0.753 nan 8.270 nan 0.000 0.434 245 E N -1.193 118.816 120.200 -0.319 0.000 2.048 245 E HA -0.256 4.096 4.350 0.004 0.000 0.202 245 E C 1.887 178.020 176.600 -0.778 0.000 1.021 245 E CA 1.838 57.875 56.400 -0.605 0.000 0.825 245 E CB -0.307 29.078 29.700 -0.525 0.000 0.756 245 E HN 0.331 nan 8.360 nan 0.000 0.454 246 Y N -0.321 119.800 120.300 -0.298 0.000 2.224 246 Y HA -0.178 4.374 4.550 0.004 0.000 0.289 246 Y C 2.272 178.106 175.900 -0.111 0.000 1.146 246 Y CA 0.777 58.814 58.100 -0.106 0.000 1.182 246 Y CB -0.377 38.088 38.460 0.010 0.000 0.983 246 Y HN 0.114 nan 8.280 nan 0.000 0.524 247 M N -0.547 119.073 119.600 0.033 0.000 2.159 247 M HA -0.144 4.338 4.480 0.004 0.000 0.263 247 M C 2.426 178.712 176.300 -0.022 0.000 1.063 247 M CA 1.548 56.855 55.300 0.013 0.000 1.110 247 M CB -1.550 31.052 32.600 0.003 0.000 1.374 247 M HN 0.274 nan 8.290 nan 0.000 0.411 248 A N -0.570 122.171 122.820 -0.132 0.000 1.877 248 A HA -0.186 4.136 4.320 0.004 0.000 0.216 248 A C 1.944 179.506 177.584 -0.036 0.000 1.186 248 A CA 1.438 53.405 52.037 -0.117 0.000 0.620 248 A CB -1.011 17.863 19.000 -0.210 0.000 0.822 248 A HN 0.424 nan 8.150 nan 0.000 0.443 249 Y N 0.050 120.346 120.300 -0.006 0.000 2.145 249 Y HA -0.081 4.471 4.550 0.003 0.000 0.286 249 Y C 2.985 178.850 175.900 -0.058 0.000 1.145 249 Y CA 0.241 58.275 58.100 -0.109 0.000 1.148 249 Y CB -1.413 36.982 38.460 -0.109 0.000 0.981 249 Y HN 0.315 nan 8.280 nan 0.000 0.507 250 A N -0.560 122.346 122.820 0.144 0.000 1.873 250 A HA -0.277 4.045 4.320 0.004 0.000 0.218 250 A C 2.618 180.260 177.584 0.096 0.000 1.193 250 A CA 2.523 54.614 52.037 0.091 0.000 0.629 250 A CB -1.347 17.695 19.000 0.069 0.000 0.826 250 A HN 0.411 nan 8.150 nan 0.000 0.447 251 S N -0.918 114.843 115.700 0.101 0.000 2.382 251 S HA -0.131 4.342 4.470 0.004 0.000 0.228 251 S C 1.934 176.628 174.600 0.157 0.000 1.027 251 S CA 1.471 59.757 58.200 0.143 0.000 0.991 251 S CB -0.501 62.776 63.200 0.130 0.000 0.823 251 S HN 0.640 nan 8.310 nan 0.000 0.469 252 L N 1.226 122.516 121.223 0.111 0.000 2.093 252 L HA 0.098 4.441 4.340 0.004 0.000 0.208 252 L C 1.950 178.858 176.870 0.063 0.000 1.085 252 L CA 1.664 56.555 54.840 0.085 0.000 0.755 252 L CB -0.559 41.538 42.059 0.062 0.000 0.904 252 L HN 0.346 nan 8.230 nan 0.000 0.435 253 L N -0.290 120.967 121.223 0.058 0.000 2.072 253 L HA -0.076 4.267 4.340 0.004 0.000 0.205 253 L C 2.774 179.703 176.870 0.098 0.000 1.079 253 L CA 1.099 55.970 54.840 0.051 0.000 0.752 253 L CB -0.920 41.155 42.059 0.026 0.000 0.906 253 L HN 0.376 nan 8.230 nan 0.000 0.436 254 A N 0.292 123.201 122.820 0.148 0.000 1.940 254 A HA -0.179 4.143 4.320 0.004 0.000 0.219 254 A C 2.373 180.158 177.584 0.335 0.000 1.176 254 A CA 1.927 54.110 52.037 0.243 0.000 0.631 254 A CB -1.310 17.865 19.000 0.291 0.000 0.814 254 A HN 0.462 nan 8.150 nan 0.000 0.446 255 G N -0.803 108.149 108.800 0.254 0.000 2.404 255 G HA2 -0.203 3.759 3.960 0.004 0.000 0.215 255 G HA3 -0.203 3.759 3.960 0.004 0.000 0.215 255 G C 1.625 176.408 174.900 -0.194 0.000 1.174 255 G CA 1.130 46.265 45.100 0.059 0.000 0.780 255 G HN 0.461 nan 8.290 nan 0.000 0.537 256 M N 0.852 120.401 119.600 -0.085 0.000 2.195 256 M HA -0.046 4.436 4.480 0.004 0.000 0.260 256 M C 2.894 179.128 176.300 -0.109 0.000 1.066 256 M CA 1.385 56.602 55.300 -0.138 0.000 1.089 256 M CB -0.157 32.440 32.600 -0.005 0.000 1.377 256 M HN 0.350 nan 8.290 nan 0.000 0.411 257 A N 0.482 123.316 122.820 0.024 0.000 1.832 257 A HA -0.131 4.191 4.320 0.004 0.000 0.214 257 A C 1.890 179.517 177.584 0.072 0.000 1.204 257 A CA 1.367 53.463 52.037 0.099 0.000 0.606 257 A CB -1.060 18.032 19.000 0.154 0.000 0.849 257 A HN 0.623 nan 8.150 nan 0.000 0.445 258 F N 0.832 120.782 119.950 -0.001 0.000 2.502 258 F HA -0.027 4.503 4.527 0.004 0.000 0.298 258 F C 1.591 177.372 175.800 -0.032 0.000 1.111 258 F CA 1.224 59.206 58.000 -0.031 0.000 1.445 258 F CB -0.566 38.375 39.000 -0.098 0.000 1.081 258 F HN 0.311 nan 8.300 nan 0.000 0.558 259 N N 0.905 119.145 118.700 -0.766 0.000 2.289 259 N HA -0.193 4.550 4.740 0.004 0.000 0.184 259 N C 0.638 176.017 175.510 -0.218 0.000 1.016 259 N CA 1.559 54.274 53.050 -0.559 0.000 0.872 259 N CB -0.200 37.963 38.487 -0.541 0.000 0.973 259 N HN 0.569 nan 8.380 nan 0.000 0.433 260 N N -1.071 117.539 118.700 -0.151 0.000 2.257 260 N HA 0.183 4.925 4.740 0.004 0.000 0.200 260 N C 0.835 176.381 175.510 0.059 0.000 1.163 260 N CA 0.064 53.090 53.050 -0.040 0.000 0.891 260 N CB 0.670 39.129 38.487 -0.047 0.000 1.067 260 N HN 0.090 nan 8.380 nan 0.000 0.497 261 A N 0.266 123.128 122.820 0.070 0.000 2.288 261 A HA 0.262 4.584 4.320 0.004 0.000 0.216 261 A C 0.085 177.745 177.584 0.127 0.000 1.199 261 A CA -0.120 51.973 52.037 0.093 0.000 0.891 261 A CB 0.192 19.240 19.000 0.080 0.000 0.923 261 A HN 0.140 nan 8.150 nan 0.000 0.500 262 N N -1.789 117.007 118.700 0.160 0.000 6.535 262 N HA -0.149 4.593 4.740 0.004 0.000 0.409 262 N C -0.433 175.194 175.510 0.195 0.000 0.975 262 N CA 1.273 54.445 53.050 0.203 0.000 1.813 262 N CB -0.782 37.809 38.487 0.173 0.000 0.751 262 N HN 0.262 nan 8.380 nan 0.000 0.467 263 L N -0.744 120.568 121.223 0.149 0.000 2.849 263 L HA 0.862 5.205 4.340 0.004 0.000 0.230 263 L C 1.674 178.626 176.870 0.137 0.000 1.589 263 L CA 0.043 54.940 54.840 0.095 0.000 1.664 263 L CB 0.518 42.528 42.059 -0.082 0.000 2.392 263 L HN 0.820 nan 8.230 nan 0.000 0.586 264 G N -2.511 106.388 108.800 0.165 0.000 3.003 264 G HA2 0.207 4.170 3.960 0.004 0.000 0.243 264 G HA3 0.207 4.170 3.960 0.004 0.000 0.243 264 G C -0.449 174.631 174.900 0.300 0.000 1.176 264 G CA -0.167 45.052 45.100 0.197 0.000 0.812 264 G HN 0.236 nan 8.290 nan 0.000 0.584 265 Y N 0.319 120.662 120.300 0.073 0.000 2.421 265 Y HA -0.013 4.538 4.550 0.003 0.000 0.292 265 Y C 3.048 178.918 175.900 -0.051 0.000 1.136 265 Y CA 0.602 58.707 58.100 0.007 0.000 1.255 265 Y CB -0.712 37.738 38.460 -0.016 0.000 0.991 265 Y HN 0.050 nan 8.280 nan 0.000 0.552 266 V N -0.790 119.203 119.914 0.133 0.000 2.295 266 V HA -0.310 3.812 4.120 0.004 0.000 0.246 266 V C 2.000 178.001 176.094 -0.156 0.000 1.049 266 V CA 2.284 64.570 62.300 -0.025 0.000 1.024 266 V CB -0.732 31.079 31.823 -0.019 0.000 0.648 266 V HN 0.324 nan 8.190 nan 0.000 0.447 267 H N 0.121 119.106 119.070 -0.141 0.000 2.395 267 H HA 0.103 4.661 4.556 0.003 0.000 0.299 267 H C 2.270 177.342 175.328 -0.427 0.000 1.070 267 H CA 1.401 57.239 56.048 -0.351 0.000 1.356 267 H CB -0.395 29.205 29.762 -0.271 0.000 1.401 267 H HN 0.412 nan 8.280 nan 0.000 0.524 268 A N 0.322 123.126 122.820 -0.026 0.000 1.940 268 A HA -0.216 4.106 4.320 0.004 0.000 0.219 268 A C 2.184 179.750 177.584 -0.030 0.000 1.176 268 A CA 1.877 53.920 52.037 0.010 0.000 0.631 268 A CB -0.470 18.539 19.000 0.015 0.000 0.814 268 A HN 0.357 nan 8.150 nan 0.000 0.446 269 M N -1.384 118.159 119.600 -0.095 0.000 2.357 269 M HA 0.083 4.565 4.480 0.004 0.000 0.266 269 M C 2.453 178.803 176.300 0.083 0.000 1.095 269 M CA 0.925 56.198 55.300 -0.045 0.000 1.156 269 M CB -0.092 32.285 32.600 -0.372 0.000 1.365 269 M HN 0.421 nan 8.290 nan 0.000 0.447 270 A N -0.253 122.525 122.820 -0.070 0.000 1.930 270 A HA -0.179 4.143 4.320 0.004 0.000 0.217 270 A C 1.625 179.272 177.584 0.105 0.000 1.175 270 A CA 1.538 53.541 52.037 -0.057 0.000 0.627 270 A CB -1.247 17.560 19.000 -0.321 0.000 0.815 270 A HN 0.563 nan 8.150 nan 0.000 0.443 271 H N -0.880 118.273 119.070 0.137 0.000 2.456 271 H HA -0.109 4.449 4.556 0.004 0.000 0.296 271 H C 2.172 177.576 175.328 0.128 0.000 1.079 271 H CA 1.020 57.164 56.048 0.161 0.000 1.322 271 H CB 0.215 30.072 29.762 0.158 0.000 1.388 271 H HN 0.448 nan 8.280 nan 0.000 0.538 272 Q N 0.637 120.584 119.800 0.244 0.000 2.096 272 Q HA -0.046 4.297 4.340 0.004 0.000 0.197 272 Q C 2.528 178.610 176.000 0.138 0.000 0.964 272 Q CA 0.655 56.561 55.803 0.172 0.000 0.838 272 Q CB -0.336 28.509 28.738 0.177 0.000 0.906 272 Q HN 0.505 nan 8.270 nan 0.000 0.444 273 L N 0.127 121.482 121.223 0.218 0.000 2.127 273 L HA -0.130 4.212 4.340 0.004 0.000 0.211 273 L C 2.259 179.259 176.870 0.217 0.000 1.089 273 L CA 1.313 56.312 54.840 0.265 0.000 0.757 273 L CB -0.780 41.471 42.059 0.320 0.000 0.899 273 L HN 0.290 nan 8.230 nan 0.000 0.434 274 G N -0.638 108.278 108.800 0.194 0.000 2.421 274 G HA2 -0.112 3.850 3.960 0.004 0.000 0.217 274 G HA3 -0.112 3.850 3.960 0.004 0.000 0.217 274 G C 1.570 176.539 174.900 0.115 0.000 1.143 274 G CA 0.622 45.827 45.100 0.175 0.000 0.784 274 G HN 0.466 nan 8.290 nan 0.000 0.541 275 G N 0.805 109.662 108.800 0.095 0.000 2.414 275 G HA2 -0.115 3.847 3.960 0.004 0.000 0.215 275 G HA3 -0.115 3.847 3.960 0.004 0.000 0.215 275 G C 1.722 176.606 174.900 -0.027 0.000 1.188 275 G CA 0.563 45.693 45.100 0.051 0.000 0.783 275 G HN 0.389 nan 8.290 nan 0.000 0.537 276 L N -1.422 119.707 121.223 -0.155 0.000 2.270 276 L HA 0.173 4.515 4.340 0.004 0.000 0.210 276 L C 1.622 178.221 176.870 -0.452 0.000 1.104 276 L CA 0.604 55.196 54.840 -0.414 0.000 0.804 276 L CB 0.190 41.801 42.059 -0.746 0.000 0.937 276 L HN 0.274 nan 8.230 nan 0.000 0.450 277 Y N -1.501 118.833 120.300 0.057 0.000 2.563 277 Y HA 0.068 4.620 4.550 0.003 0.000 0.250 277 Y C 0.520 176.449 175.900 0.049 0.000 1.126 277 Y CA -1.410 56.717 58.100 0.044 0.000 1.231 277 Y CB -0.222 38.266 38.460 0.047 0.000 1.288 277 Y HN 0.245 nan 8.280 nan 0.000 0.537 278 D N -0.051 120.442 120.400 0.156 0.000 2.745 278 D HA -0.302 4.340 4.640 0.004 0.000 0.225 278 D C 0.168 176.552 176.300 0.140 0.000 1.212 278 D CA 0.476 54.553 54.000 0.129 0.000 0.632 278 D CB -1.027 39.827 40.800 0.090 0.000 0.994 278 D HN 0.403 nan 8.370 nan 0.000 0.407 279 M N 0.207 119.912 119.600 0.176 0.000 2.245 279 M HA 0.182 4.664 4.480 0.004 0.000 0.344 279 M C -2.022 174.351 176.300 0.122 0.000 1.170 279 M CA -1.090 54.294 55.300 0.141 0.000 1.135 279 M CB 0.611 33.309 32.600 0.164 0.000 1.574 279 M HN -0.163 nan 8.290 nan 0.000 0.452 280 P HA 0.007 nan 4.420 nan 0.000 0.263 280 P C -0.211 177.156 177.300 0.112 0.000 1.195 280 P CA 0.335 63.496 63.100 0.101 0.000 0.762 280 P CB 0.325 32.066 31.700 0.068 0.000 0.799 281 H N 3.556 122.662 119.070 0.061 0.000 2.400 281 H HA -0.223 4.335 4.556 0.004 0.000 0.295 281 H C 2.028 177.352 175.328 -0.007 0.000 1.118 281 H CA 2.627 58.708 56.048 0.055 0.000 1.256 281 H CB -0.496 29.325 29.762 0.099 0.000 1.365 281 H HN 0.548 nan 8.280 nan 0.000 0.502 282 G N -0.170 108.644 108.800 0.023 0.000 2.433 282 G HA2 -0.259 3.703 3.960 0.004 0.000 0.216 282 G HA3 -0.259 3.703 3.960 0.004 0.000 0.216 282 G C 1.901 176.735 174.900 -0.111 0.000 1.186 282 G CA 1.822 46.886 45.100 -0.059 0.000 0.779 282 G HN 0.551 nan 8.290 nan 0.000 0.543 283 V N -0.705 119.176 119.914 -0.056 0.000 2.453 283 V HA 0.158 4.280 4.120 0.004 0.000 0.247 283 V C 2.933 178.986 176.094 -0.068 0.000 1.048 283 V CA 1.855 64.125 62.300 -0.050 0.000 1.049 283 V CB -0.946 30.867 31.823 -0.016 0.000 0.672 283 V HN 0.424 nan 8.190 nan 0.000 0.457 284 A N 1.261 124.037 122.820 -0.073 0.000 1.917 284 A HA -0.293 4.029 4.320 0.004 0.000 0.219 284 A C 2.011 179.502 177.584 -0.155 0.000 1.182 284 A CA 2.619 54.615 52.037 -0.067 0.000 0.633 284 A CB -1.245 17.732 19.000 -0.039 0.000 0.819 284 A HN 0.732 nan 8.150 nan 0.000 0.448 285 N N -0.242 118.278 118.700 -0.300 0.000 2.188 285 N HA 0.016 4.758 4.740 0.004 0.000 0.184 285 N C 1.921 177.315 175.510 -0.193 0.000 1.018 285 N CA 1.081 53.923 53.050 -0.346 0.000 0.858 285 N CB -0.245 37.920 38.487 -0.536 0.000 0.989 285 N HN 0.507 nan 8.380 nan 0.000 0.426 286 A N 0.527 123.258 122.820 -0.147 0.000 1.855 286 A HA -0.093 4.229 4.320 0.004 0.000 0.215 286 A C 2.292 179.846 177.584 -0.051 0.000 1.191 286 A CA 1.234 53.216 52.037 -0.091 0.000 0.613 286 A CB -1.030 17.924 19.000 -0.076 0.000 0.829 286 A HN 0.200 nan 8.150 nan 0.000 0.442 287 V N -0.786 119.109 119.914 -0.033 0.000 2.626 287 V HA -0.135 3.987 4.120 0.004 0.000 0.252 287 V C 2.170 178.314 176.094 0.084 0.000 1.067 287 V CA 1.987 64.296 62.300 0.015 0.000 1.081 287 V CB -0.370 31.459 31.823 0.011 0.000 0.686 287 V HN 0.415 nan 8.190 nan 0.000 0.468 288 L N -0.975 120.264 121.223 0.027 0.000 2.202 288 L HA 0.112 4.454 4.340 0.004 0.000 0.205 288 L C 2.126 179.018 176.870 0.037 0.000 1.083 288 L CA 1.360 56.215 54.840 0.026 0.000 0.790 288 L CB -0.797 41.213 42.059 -0.082 0.000 0.942 288 L HN 0.251 nan 8.230 nan 0.000 0.452 289 L N 1.017 122.232 121.223 -0.013 0.000 1.997 289 L HA -0.259 4.083 4.340 0.004 0.000 0.227 289 L C -0.316 176.555 176.870 0.003 0.000 1.087 289 L CA 2.457 57.291 54.840 -0.010 0.000 0.797 289 L CB -1.408 40.633 42.059 -0.029 0.000 0.902 289 L HN 0.256 nan 8.230 nan 0.000 0.441 290 P HA -0.125 nan 4.420 nan 0.000 0.221 290 P C 0.922 178.107 177.300 -0.193 0.000 1.150 290 P CA 1.563 64.584 63.100 -0.133 0.000 0.800 290 P CB -0.210 31.358 31.700 -0.221 0.000 0.787 291 H N -0.502 118.551 119.070 -0.029 0.000 2.357 291 H HA -0.043 4.515 4.556 0.003 0.000 0.301 291 H C 2.030 177.346 175.328 -0.020 0.000 1.082 291 H CA 1.212 57.239 56.048 -0.034 0.000 1.342 291 H CB -0.808 28.921 29.762 -0.056 0.000 1.389 291 H HN -0.130 nan 8.280 nan 0.000 0.511 292 V N 0.703 120.671 119.914 0.090 0.000 2.427 292 V HA -0.209 3.913 4.120 0.004 0.000 0.248 292 V C 2.549 178.729 176.094 0.144 0.000 1.051 292 V CA 1.438 63.800 62.300 0.103 0.000 1.048 292 V CB -0.909 30.959 31.823 0.075 0.000 0.666 292 V HN 0.561 nan 8.190 nan 0.000 0.456 293 A N 0.687 123.559 122.820 0.087 0.000 1.902 293 A HA -0.274 4.048 4.320 0.004 0.000 0.217 293 A C 2.403 179.844 177.584 -0.238 0.000 1.181 293 A CA 2.174 54.252 52.037 0.068 0.000 0.623 293 A CB -0.571 18.513 19.000 0.140 0.000 0.818 293 A HN 0.541 nan 8.150 nan 0.000 0.443 294 R N -1.899 118.500 120.500 -0.168 0.000 2.096 294 R HA -0.201 4.141 4.340 0.004 0.000 0.235 294 R C 2.066 178.296 176.300 -0.118 0.000 1.127 294 R CA 1.999 57.979 56.100 -0.199 0.000 0.968 294 R CB -0.580 29.656 30.300 -0.107 0.000 0.861 294 R HN 0.607 nan 8.270 nan 0.000 0.440 295 Y N 1.187 121.415 120.300 -0.120 0.000 2.242 295 Y HA -0.082 4.470 4.550 0.002 0.000 0.291 295 Y C 1.468 177.314 175.900 -0.090 0.000 1.137 295 Y CA 1.724 59.779 58.100 -0.075 0.000 1.181 295 Y CB -0.134 38.313 38.460 -0.022 0.000 0.989 295 Y HN 0.156 nan 8.280 nan 0.000 0.527 296 N N 0.739 119.402 118.700 -0.062 0.000 2.459 296 N HA -0.135 4.607 4.740 0.004 0.000 0.181 296 N C 1.894 177.334 175.510 -0.116 0.000 1.046 296 N CA 0.942 53.941 53.050 -0.086 0.000 0.904 296 N CB -0.451 38.134 38.487 0.163 0.000 0.964 296 N HN 0.486 nan 8.380 nan 0.000 0.444 297 L N 1.414 122.422 121.223 -0.358 0.000 2.021 297 L HA -0.195 4.147 4.340 0.004 0.000 0.215 297 L C 1.997 178.779 176.870 -0.147 0.000 1.074 297 L CA 1.367 55.928 54.840 -0.464 0.000 0.760 297 L CB -0.351 41.387 42.059 -0.536 0.000 0.889 297 L HN 0.192 nan 8.230 nan 0.000 0.433 298 I N -2.877 117.596 120.570 -0.162 0.000 2.700 298 I HA -0.160 4.012 4.170 0.004 0.000 0.261 298 I C 2.305 178.378 176.117 -0.074 0.000 1.219 298 I CA 1.342 62.575 61.300 -0.112 0.000 1.463 298 I CB -0.706 37.212 38.000 -0.137 0.000 1.092 298 I HN 0.168 nan 8.210 nan 0.000 0.452 299 A N 0.943 123.723 122.820 -0.066 0.000 1.970 299 A HA -0.032 4.290 4.320 0.004 0.000 0.216 299 A C 1.253 178.842 177.584 0.007 0.000 1.170 299 A CA 1.281 53.294 52.037 -0.039 0.000 0.645 299 A CB -0.307 18.661 19.000 -0.054 0.000 0.816 299 A HN 0.570 nan 8.150 nan 0.000 0.447 300 N N -1.556 117.191 118.700 0.077 0.000 2.805 300 N HA 0.146 4.888 4.740 0.004 0.000 0.216 300 N C -2.646 172.972 175.510 0.179 0.000 1.447 300 N CA -1.014 52.081 53.050 0.074 0.000 0.785 300 N CB 0.971 39.455 38.487 -0.005 0.000 1.458 300 N HN -0.043 nan 8.380 nan 0.000 0.547 301 P HA -0.079 nan 4.420 nan 0.000 0.222 301 P C 0.600 177.987 177.300 0.144 0.000 1.147 301 P CA 1.106 64.299 63.100 0.154 0.000 0.790 301 P CB 0.722 32.456 31.700 0.056 0.000 0.780 302 E N 0.450 120.698 120.200 0.080 0.000 2.072 302 E HA -0.110 4.242 4.350 0.004 0.000 0.191 302 E C 2.052 178.687 176.600 0.058 0.000 0.985 302 E CA 1.171 57.603 56.400 0.053 0.000 0.801 302 E CB -0.539 29.172 29.700 0.018 0.000 0.750 302 E HN 0.288 nan 8.360 nan 0.000 0.452 303 K N -0.608 119.800 120.400 0.013 0.000 2.217 303 K HA -0.005 4.317 4.320 0.004 0.000 0.202 303 K C 1.666 178.271 176.600 0.009 0.000 1.051 303 K CA 0.588 56.856 56.287 -0.032 0.000 0.952 303 K CB -0.061 32.231 32.500 -0.346 0.000 0.736 303 K HN 0.123 nan 8.250 nan 0.000 0.453 304 F N 0.917 120.907 119.950 0.067 0.000 2.206 304 F HA -0.112 4.418 4.527 0.004 0.000 0.298 304 F C 2.424 178.254 175.800 0.050 0.000 1.090 304 F CA 0.854 58.892 58.000 0.062 0.000 1.323 304 F CB -0.240 38.773 39.000 0.023 0.000 1.028 304 F HN 0.007 nan 8.300 nan 0.000 0.492 305 A N 0.119 123.061 122.820 0.204 0.000 1.917 305 A HA -0.249 4.073 4.320 0.004 0.000 0.219 305 A C 1.912 179.549 177.584 0.088 0.000 1.182 305 A CA 2.282 54.389 52.037 0.117 0.000 0.633 305 A CB -0.858 18.191 19.000 0.082 0.000 0.819 305 A HN 0.276 nan 8.150 nan 0.000 0.448 306 D N -0.112 120.346 120.400 0.097 0.000 2.117 306 D HA -0.124 4.518 4.640 0.004 0.000 0.197 306 D C 1.814 178.122 176.300 0.014 0.000 0.987 306 D CA 1.217 55.260 54.000 0.073 0.000 0.829 306 D CB -0.366 40.536 40.800 0.169 0.000 0.961 306 D HN 0.537 nan 8.370 nan 0.000 0.460 307 I N 1.004 121.592 120.570 0.031 0.000 2.226 307 I HA -0.278 3.894 4.170 0.004 0.000 0.245 307 I C 2.440 178.561 176.117 0.007 0.000 1.100 307 I CA 1.045 62.332 61.300 -0.022 0.000 1.374 307 I CB -0.194 37.810 38.000 0.007 0.000 1.057 307 I HN -0.066 nan 8.210 nan 0.000 0.413 308 A N 0.319 123.170 122.820 0.052 0.000 1.865 308 A HA -0.307 4.015 4.320 0.004 0.000 0.217 308 A C 2.296 179.884 177.584 0.007 0.000 1.191 308 A CA 2.192 54.251 52.037 0.037 0.000 0.623 308 A CB -0.783 18.247 19.000 0.050 0.000 0.826 308 A HN 0.489 nan 8.150 nan 0.000 0.444 309 E N -0.785 119.417 120.200 0.003 0.000 2.038 309 E HA -0.216 4.136 4.350 0.004 0.000 0.195 309 E C 1.822 178.403 176.600 -0.032 0.000 1.000 309 E CA 1.340 57.733 56.400 -0.012 0.000 0.803 309 E CB -0.192 29.503 29.700 -0.008 0.000 0.750 309 E HN 0.345 nan 8.360 nan 0.000 0.448 310 L N 0.301 121.492 121.223 -0.053 0.000 2.129 310 L HA -0.170 4.172 4.340 0.004 0.000 0.212 310 L C 2.139 178.970 176.870 -0.065 0.000 1.087 310 L CA 1.648 56.439 54.840 -0.081 0.000 0.757 310 L CB -0.511 41.466 42.059 -0.136 0.000 0.896 310 L HN 0.345 nan 8.230 nan 0.000 0.434 311 M N -1.803 117.770 119.600 -0.045 0.000 2.568 311 M HA 0.199 4.681 4.480 0.004 0.000 0.226 311 M C 1.350 177.634 176.300 -0.027 0.000 1.148 311 M CA 0.666 55.946 55.300 -0.034 0.000 1.007 311 M CB -0.008 32.580 32.600 -0.021 0.000 1.651 311 M HN 0.391 nan 8.290 nan 0.000 0.488 312 G N -0.123 108.660 108.800 -0.028 0.000 2.195 312 G HA2 -0.172 3.790 3.960 0.004 0.000 0.246 312 G HA3 -0.172 3.790 3.960 0.004 0.000 0.246 312 G C -0.059 174.833 174.900 -0.015 0.000 0.984 312 G CA -0.379 44.707 45.100 -0.023 0.000 0.633 312 G HN 0.424 nan 8.290 nan 0.000 0.525 313 E N 0.906 121.100 120.200 -0.010 0.000 2.413 313 E HA 0.138 4.490 4.350 0.004 0.000 0.263 313 E C 0.337 176.935 176.600 -0.003 0.000 1.015 313 E CA -0.314 56.083 56.400 -0.004 0.000 0.916 313 E CB 0.468 30.169 29.700 0.002 0.000 0.947 313 E HN 0.329 nan 8.360 nan 0.000 0.440 314 N N 2.607 121.305 118.700 -0.002 0.000 2.458 314 N HA 0.061 4.803 4.740 0.004 0.000 0.270 314 N C -0.007 175.504 175.510 0.001 0.000 1.102 314 N CA -0.130 52.919 53.050 -0.002 0.000 0.967 314 N CB 0.516 39.002 38.487 -0.002 0.000 1.078 314 N HN 0.284 nan 8.380 nan 0.000 0.471 315 I N 2.228 122.800 120.570 0.002 0.000 4.338 315 I HA -0.008 4.164 4.170 0.004 0.000 0.329 315 I C 1.687 177.807 176.117 0.005 0.000 1.378 315 I CA 0.210 61.514 61.300 0.006 0.000 1.170 315 I CB -0.859 37.147 38.000 0.009 0.000 1.206 315 I HN 0.433 nan 8.210 nan 0.000 0.432 316 T N 1.440 115.995 114.554 0.003 0.000 2.536 316 T HA -0.201 4.152 4.350 0.004 0.000 0.263 316 T C 1.522 176.223 174.700 0.002 0.000 1.115 316 T CA 2.160 64.261 62.100 0.002 0.000 1.180 316 T CB -0.492 68.376 68.868 0.000 0.000 0.864 316 T HN 0.479 nan 8.240 nan 0.000 0.419 317 G N 0.833 109.635 108.800 0.002 0.000 3.591 317 G HA2 0.513 4.475 3.960 0.004 0.000 0.282 317 G HA3 0.513 4.475 3.960 0.004 0.000 0.282 317 G C -0.104 174.797 174.900 0.002 0.000 1.238 317 G CA -0.292 44.809 45.100 0.002 0.000 0.993 317 G HN 0.359 nan 8.290 nan 0.000 0.542 318 L N 1.491 122.717 121.223 0.004 0.000 2.325 318 L HA 0.417 4.760 4.340 0.004 0.000 0.278 318 L C 0.853 177.727 176.870 0.006 0.000 1.023 318 L CA -0.914 53.929 54.840 0.005 0.000 0.811 318 L CB 1.953 44.016 42.059 0.007 0.000 1.249 318 L HN 0.204 nan 8.230 nan 0.000 0.431 319 S N 0.171 115.874 115.700 0.005 0.000 2.576 319 S HA 0.039 4.511 4.470 0.004 0.000 0.272 319 S C 1.081 175.687 174.600 0.010 0.000 1.352 319 S CA -0.304 57.900 58.200 0.005 0.000 1.021 319 S CB 0.934 64.135 63.200 0.002 0.000 0.887 319 S HN 0.683 nan 8.310 nan 0.000 0.542 320 T N 1.739 116.301 114.554 0.013 0.000 2.759 320 T HA -0.085 4.268 4.350 0.004 0.000 0.269 320 T C 1.704 176.418 174.700 0.024 0.000 1.042 320 T CA 1.590 63.703 62.100 0.022 0.000 1.140 320 T CB -0.609 68.273 68.868 0.023 0.000 0.864 320 T HN 0.516 nan 8.240 nan 0.000 0.455 321 L N 0.788 122.017 121.223 0.010 0.000 2.046 321 L HA -0.112 4.230 4.340 0.004 0.000 0.208 321 L C 2.510 179.378 176.870 -0.004 0.000 1.077 321 L CA 1.184 56.023 54.840 -0.001 0.000 0.747 321 L CB -0.546 41.506 42.059 -0.012 0.000 0.896 321 L HN 0.130 nan 8.230 nan 0.000 0.432 322 D N 0.003 120.403 120.400 -0.000 0.000 2.144 322 D HA -0.111 4.531 4.640 0.004 0.000 0.200 322 D C 2.205 178.509 176.300 0.007 0.000 0.978 322 D CA 1.375 55.374 54.000 -0.001 0.000 0.833 322 D CB 0.071 40.870 40.800 -0.000 0.000 0.961 322 D HN 0.295 nan 8.370 nan 0.000 0.470 323 A N 0.778 123.609 122.820 0.018 0.000 1.929 323 A HA 0.054 4.376 4.320 0.004 0.000 0.216 323 A C 2.279 179.893 177.584 0.050 0.000 1.176 323 A CA 1.768 53.824 52.037 0.030 0.000 0.628 323 A CB -0.565 18.456 19.000 0.034 0.000 0.816 323 A HN 0.209 nan 8.150 nan 0.000 0.444 324 A N -0.344 122.511 122.820 0.058 0.000 1.883 324 A HA -0.182 4.140 4.320 0.004 0.000 0.217 324 A C 1.960 179.555 177.584 0.018 0.000 1.186 324 A CA 1.755 53.843 52.037 0.085 0.000 0.624 324 A CB -0.505 18.532 19.000 0.061 0.000 0.822 324 A HN 0.426 nan 8.150 nan 0.000 0.444 325 E N 0.188 120.377 120.200 -0.018 0.000 2.114 325 E HA -0.218 4.134 4.350 0.004 0.000 0.199 325 E C 1.954 178.543 176.600 -0.018 0.000 1.008 325 E CA 1.483 57.860 56.400 -0.038 0.000 0.810 325 E CB -0.286 29.396 29.700 -0.031 0.000 0.739 325 E HN 0.645 nan 8.360 nan 0.000 0.456 326 K N -0.063 120.340 120.400 0.004 0.000 2.147 326 K HA -0.075 4.247 4.320 0.004 0.000 0.205 326 K C 2.084 178.698 176.600 0.022 0.000 1.049 326 K CA 0.876 57.168 56.287 0.009 0.000 0.936 326 K CB -0.071 32.436 32.500 0.013 0.000 0.722 326 K HN 0.048 nan 8.250 nan 0.000 0.446 327 A N 1.762 124.616 122.820 0.057 0.000 1.877 327 A HA -0.170 4.152 4.320 0.004 0.000 0.216 327 A C 2.005 179.629 177.584 0.067 0.000 1.186 327 A CA 1.212 53.309 52.037 0.099 0.000 0.620 327 A CB -0.394 18.747 19.000 0.235 0.000 0.822 327 A HN 0.074 nan 8.150 nan 0.000 0.443 328 I N 0.191 120.770 120.570 0.016 0.000 2.076 328 I HA -0.275 3.897 4.170 0.004 0.000 0.237 328 I C 3.015 179.107 176.117 -0.043 0.000 1.059 328 I CA 1.600 62.876 61.300 -0.040 0.000 1.317 328 I CB -1.872 36.064 38.000 -0.106 0.000 1.037 328 I HN 0.357 nan 8.210 nan 0.000 0.398 329 A N 1.088 123.885 122.820 -0.039 0.000 1.903 329 A HA -0.234 4.088 4.320 0.004 0.000 0.219 329 A C 2.561 180.130 177.584 -0.025 0.000 1.191 329 A CA 2.777 54.793 52.037 -0.035 0.000 0.638 329 A CB -1.030 17.955 19.000 -0.025 0.000 0.823 329 A HN 0.492 nan 8.150 nan 0.000 0.451 330 A N -0.451 122.362 122.820 -0.011 0.000 1.940 330 A HA -0.086 4.236 4.320 0.004 0.000 0.219 330 A C 2.137 179.714 177.584 -0.012 0.000 1.176 330 A CA 1.579 53.611 52.037 -0.007 0.000 0.631 330 A CB -0.555 18.447 19.000 0.004 0.000 0.814 330 A HN 0.539 nan 8.150 nan 0.000 0.446 331 I N -0.261 120.303 120.570 -0.010 0.000 2.286 331 I HA -0.189 3.983 4.170 0.004 0.000 0.245 331 I C 2.889 178.982 176.117 -0.039 0.000 1.104 331 I CA 1.774 63.064 61.300 -0.017 0.000 1.397 331 I CB -0.454 37.546 38.000 -0.001 0.000 1.072 331 I HN 0.555 nan 8.210 nan 0.000 0.417 332 T N -0.808 113.713 114.554 -0.056 0.000 2.904 332 T HA -0.177 4.175 4.350 0.004 0.000 0.267 332 T C 2.108 176.778 174.700 -0.050 0.000 1.059 332 T CA 0.795 62.853 62.100 -0.070 0.000 1.137 332 T CB -0.253 68.557 68.868 -0.097 0.000 0.879 332 T HN 0.210 nan 8.240 nan 0.000 0.467 333 R N -0.013 120.464 120.500 -0.038 0.000 2.081 333 R HA -0.009 4.333 4.340 0.004 0.000 0.235 333 R C 2.455 178.739 176.300 -0.026 0.000 1.131 333 R CA 1.523 57.606 56.100 -0.028 0.000 0.960 333 R CB -0.616 29.671 30.300 -0.021 0.000 0.856 333 R HN 0.475 nan 8.270 nan 0.000 0.436 334 L N 0.503 121.710 121.223 -0.026 0.000 2.056 334 L HA -0.110 4.232 4.340 0.004 0.000 0.207 334 L C 2.321 179.174 176.870 -0.028 0.000 1.078 334 L CA 2.060 56.886 54.840 -0.023 0.000 0.749 334 L CB -0.867 41.179 42.059 -0.021 0.000 0.901 334 L HN 0.045 nan 8.230 nan 0.000 0.433 335 S N -0.876 114.803 115.700 -0.036 0.000 2.359 335 S HA -0.244 4.229 4.470 0.004 0.000 0.224 335 S C 2.028 176.602 174.600 -0.043 0.000 1.035 335 S CA 1.993 60.168 58.200 -0.043 0.000 1.018 335 S CB -0.273 62.896 63.200 -0.053 0.000 0.876 335 S HN 0.543 nan 8.310 nan 0.000 0.448 336 M N 0.583 120.157 119.600 -0.043 0.000 2.254 336 M HA -0.065 4.417 4.480 0.004 0.000 0.265 336 M C 1.491 177.774 176.300 -0.029 0.000 1.066 336 M CA 1.199 56.474 55.300 -0.041 0.000 1.123 336 M CB -0.408 32.168 32.600 -0.040 0.000 1.388 336 M HN 0.239 nan 8.290 nan 0.000 0.425 337 D N 0.785 121.170 120.400 -0.024 0.000 2.149 337 D HA -0.059 4.584 4.640 0.004 0.000 0.201 337 D C 1.577 177.868 176.300 -0.016 0.000 0.972 337 D CA 1.090 55.080 54.000 -0.017 0.000 0.835 337 D CB -0.168 40.623 40.800 -0.014 0.000 0.966 337 D HN 0.536 nan 8.370 nan 0.000 0.476 338 I N -3.778 116.781 120.570 -0.019 0.000 3.855 338 I HA 0.403 4.575 4.170 0.004 0.000 0.327 338 I C 1.270 177.376 176.117 -0.018 0.000 1.359 338 I CA 0.296 61.586 61.300 -0.016 0.000 1.142 338 I CB 0.237 38.228 38.000 -0.015 0.000 1.041 338 I HN 0.021 nan 8.210 nan 0.000 0.403 339 G N 1.556 110.343 108.800 -0.021 0.000 2.258 339 G HA2 -0.219 3.743 3.960 0.004 0.000 0.233 339 G HA3 -0.219 3.743 3.960 0.004 0.000 0.233 339 G C 0.277 175.160 174.900 -0.029 0.000 1.006 339 G CA -0.019 45.068 45.100 -0.022 0.000 0.620 339 G HN 0.308 nan 8.290 nan 0.000 0.511 340 I N 3.592 124.142 120.570 -0.033 0.000 2.996 340 I HA 0.052 4.224 4.170 0.004 0.000 0.310 340 I C -1.317 174.768 176.117 -0.054 0.000 1.225 340 I CA -0.858 60.418 61.300 -0.041 0.000 1.442 340 I CB -0.395 37.578 38.000 -0.045 0.000 1.334 340 I HN 0.109 nan 8.210 nan 0.000 0.550 341 P HA 0.072 nan 4.420 nan 0.000 0.271 341 P C -0.022 177.213 177.300 -0.109 0.000 1.220 341 P CA -0.281 62.779 63.100 -0.067 0.000 0.768 341 P CB 0.795 32.468 31.700 -0.045 0.000 0.848 342 Q N 1.161 120.837 119.800 -0.208 0.000 2.424 342 Q HA 0.021 4.364 4.340 0.004 0.000 0.204 342 Q C -0.007 175.697 176.000 -0.494 0.000 0.933 342 Q CA 0.907 56.492 55.803 -0.364 0.000 0.929 342 Q CB -0.050 28.392 28.738 -0.494 0.000 1.037 342 Q HN 0.704 nan 8.270 nan 0.000 0.511 343 H N -0.915 118.131 119.070 -0.040 0.000 2.667 343 H HA 0.257 4.816 4.556 0.003 0.000 0.353 343 H C 0.721 175.963 175.328 -0.142 0.000 1.072 343 H CA -0.467 55.522 56.048 -0.099 0.000 1.214 343 H CB 1.725 31.391 29.762 -0.160 0.000 1.600 343 H HN -0.156 nan 8.280 nan 0.000 0.527 344 L N 1.354 122.577 121.223 0.000 0.000 2.191 344 L HA -0.141 4.201 4.340 0.004 0.000 0.212 344 L C 2.680 179.424 176.870 -0.211 0.000 1.103 344 L CA 1.043 55.883 54.840 -0.001 0.000 0.769 344 L CB -0.218 41.988 42.059 0.245 0.000 0.908 344 L HN 0.626 nan 8.230 nan 0.000 0.438 345 R N 0.362 120.452 120.500 -0.684 0.000 2.153 345 R HA -0.229 4.113 4.340 0.004 0.000 0.252 345 R C 1.502 177.590 176.300 -0.353 0.000 1.158 345 R CA 2.082 57.625 56.100 -0.928 0.000 0.975 345 R CB -0.118 29.520 30.300 -1.104 0.000 0.871 345 R HN 0.401 nan 8.270 nan 0.000 0.450 346 D N -0.466 119.805 120.400 -0.215 0.000 2.333 346 D HA -0.042 4.601 4.640 0.004 0.000 0.208 346 D C 1.047 177.287 176.300 -0.100 0.000 0.984 346 D CA 0.348 54.276 54.000 -0.120 0.000 0.873 346 D CB 0.257 41.018 40.800 -0.064 0.000 0.935 346 D HN 0.172 nan 8.370 nan 0.000 0.521 347 L N -0.027 121.131 121.223 -0.108 0.000 2.627 347 L HA 0.200 4.542 4.340 0.004 0.000 0.233 347 L C 1.730 178.499 176.870 -0.168 0.000 1.144 347 L CA 0.634 55.415 54.840 -0.097 0.000 0.892 347 L CB -0.836 41.188 42.059 -0.058 0.000 1.039 347 L HN 0.139 nan 8.230 nan 0.000 0.442 348 G N -1.096 107.588 108.800 -0.193 0.000 2.217 348 G HA2 -0.267 3.695 3.960 0.004 0.000 0.246 348 G HA3 -0.267 3.695 3.960 0.004 0.000 0.246 348 G C 0.498 175.145 174.900 -0.422 0.000 0.990 348 G CA 0.199 45.151 45.100 -0.246 0.000 0.627 348 G HN 0.135 nan 8.290 nan 0.000 0.522 349 V N 0.978 120.597 119.914 -0.492 0.000 2.901 349 V HA 0.375 4.497 4.120 0.004 0.000 0.307 349 V C 0.766 176.838 176.094 -0.037 0.000 1.084 349 V CA 0.777 62.772 62.300 -0.508 0.000 1.184 349 V CB 1.216 33.009 31.823 -0.050 0.000 0.941 349 V HN 0.427 nan 8.190 nan 0.000 0.493 350 K N 2.383 122.734 120.400 -0.081 0.000 2.375 350 K HA 0.405 4.727 4.320 0.004 0.000 0.249 350 K C 0.592 176.777 176.600 -0.691 0.000 0.942 350 K CA -0.708 55.466 56.287 -0.187 0.000 0.806 350 K CB 2.222 34.657 32.500 -0.109 0.000 1.227 350 K HN 0.602 nan 8.250 nan 0.000 0.430 351 E N 0.040 119.675 120.200 -0.942 0.000 2.204 351 E HA -0.150 4.202 4.350 0.004 0.000 0.194 351 E C 1.279 177.304 176.600 -0.958 0.000 0.989 351 E CA 1.654 57.188 56.400 -1.443 0.000 0.824 351 E CB 0.061 29.214 29.700 -0.911 0.000 0.756 351 E HN 0.705 nan 8.360 nan 0.000 0.477 352 T N -0.483 113.760 114.554 -0.518 0.000 2.962 352 T HA -0.104 4.248 4.350 0.004 0.000 0.270 352 T C 1.149 175.713 174.700 -0.226 0.000 1.088 352 T CA 0.906 62.836 62.100 -0.284 0.000 1.127 352 T CB -0.039 68.721 68.868 -0.181 0.000 0.883 352 T HN -0.042 nan 8.240 nan 0.000 0.493 353 D N 0.256 120.481 120.400 -0.293 0.000 2.340 353 D HA 0.166 4.808 4.640 0.004 0.000 0.220 353 D C 1.044 177.318 176.300 -0.042 0.000 1.039 353 D CA 0.009 53.928 54.000 -0.134 0.000 0.866 353 D CB -0.181 40.569 40.800 -0.083 0.000 0.913 353 D HN 0.299 nan 8.370 nan 0.000 0.523 354 F N 1.121 120.976 119.950 -0.158 0.000 2.084 354 F HA -0.007 4.521 4.527 0.003 0.000 0.296 354 F C -0.313 175.447 175.800 -0.067 0.000 1.111 354 F CA 0.152 58.032 58.000 -0.200 0.000 1.224 354 F CB -2.097 36.823 39.000 -0.133 0.000 0.991 354 F HN 0.050 nan 8.300 nan 0.000 0.471 355 P HA -0.240 nan 4.420 nan 0.000 0.215 355 P C 1.679 179.046 177.300 0.112 0.000 1.157 355 P CA 1.633 64.805 63.100 0.121 0.000 0.874 355 P CB -0.364 31.391 31.700 0.091 0.000 0.790 356 Y N -0.436 119.866 120.300 0.002 0.000 2.145 356 Y HA -0.194 4.357 4.550 0.003 0.000 0.286 356 Y C 2.376 178.276 175.900 0.000 0.000 1.145 356 Y CA 1.733 59.827 58.100 -0.011 0.000 1.148 356 Y CB -0.881 37.555 38.460 -0.040 0.000 0.981 356 Y HN -0.198 nan 8.280 nan 0.000 0.507 357 M N -0.454 119.155 119.600 0.014 0.000 2.117 357 M HA -0.232 4.250 4.480 0.004 0.000 0.262 357 M C 2.442 178.766 176.300 0.041 0.000 1.065 357 M CA 1.763 57.041 55.300 -0.038 0.000 1.114 357 M CB -0.459 32.066 32.600 -0.124 0.000 1.361 357 M HN 0.462 nan 8.290 nan 0.000 0.408 358 A N -0.154 122.730 122.820 0.106 0.000 1.902 358 A HA -0.219 4.103 4.320 0.004 0.000 0.217 358 A C 1.997 179.552 177.584 -0.048 0.000 1.181 358 A CA 1.907 53.993 52.037 0.082 0.000 0.623 358 A CB -0.833 18.220 19.000 0.088 0.000 0.818 358 A HN 0.579 nan 8.150 nan 0.000 0.443 359 E N -0.624 119.529 120.200 -0.079 0.000 2.058 359 E HA -0.224 4.128 4.350 0.004 0.000 0.194 359 E C 1.983 178.489 176.600 -0.156 0.000 0.997 359 E CA 1.635 57.967 56.400 -0.113 0.000 0.801 359 E CB -0.215 29.412 29.700 -0.121 0.000 0.746 359 E HN 0.505 nan 8.360 nan 0.000 0.450 360 M N 0.272 119.721 119.600 -0.252 0.000 2.159 360 M HA -0.107 4.375 4.480 0.004 0.000 0.263 360 M C 2.454 178.696 176.300 -0.098 0.000 1.063 360 M CA 1.295 56.464 55.300 -0.218 0.000 1.110 360 M CB -0.916 31.483 32.600 -0.334 0.000 1.374 360 M HN 0.209 nan 8.290 nan 0.000 0.411 361 A N 0.446 123.214 122.820 -0.087 0.000 1.902 361 A HA -0.123 4.199 4.320 0.004 0.000 0.217 361 A C 2.255 179.750 177.584 -0.149 0.000 1.181 361 A CA 1.212 53.191 52.037 -0.097 0.000 0.623 361 A CB -0.891 18.023 19.000 -0.143 0.000 0.818 361 A HN 0.454 nan 8.150 nan 0.000 0.443 362 L N -1.139 119.986 121.223 -0.163 0.000 2.191 362 L HA -0.154 4.188 4.340 0.004 0.000 0.212 362 L C 2.280 179.122 176.870 -0.046 0.000 1.103 362 L CA 1.477 56.239 54.840 -0.130 0.000 0.769 362 L CB -0.275 41.719 42.059 -0.107 0.000 0.908 362 L HN 0.395 nan 8.230 nan 0.000 0.438 363 K N -0.933 119.450 120.400 -0.028 0.000 2.400 363 K HA -0.024 4.299 4.320 0.004 0.000 0.194 363 K C 0.609 177.248 176.600 0.065 0.000 1.033 363 K CA -0.143 56.154 56.287 0.017 0.000 1.021 363 K CB 0.093 32.594 32.500 0.002 0.000 0.808 363 K HN 0.218 nan 8.250 nan 0.000 0.505 364 D N -0.131 120.310 120.400 0.068 0.000 2.399 364 D HA -0.040 4.602 4.640 0.004 0.000 0.241 364 D C 1.023 177.427 176.300 0.173 0.000 1.133 364 D CA 0.174 54.252 54.000 0.130 0.000 0.890 364 D CB 1.441 42.334 40.800 0.155 0.000 1.201 364 D HN 0.211 nan 8.370 nan 0.000 0.432 365 G N 3.490 112.407 108.800 0.195 0.000 2.450 365 G HA2 -0.293 3.669 3.960 0.004 0.000 0.220 365 G HA3 -0.293 3.669 3.960 0.004 0.000 0.220 365 G C 1.344 176.391 174.900 0.245 0.000 1.130 365 G CA 0.578 45.808 45.100 0.217 0.000 0.760 365 G HN 0.618 nan 8.290 nan 0.000 0.557 366 N N 0.568 119.412 118.700 0.239 0.000 2.459 366 N HA 0.161 4.904 4.740 0.004 0.000 0.181 366 N C 2.298 177.972 175.510 0.273 0.000 1.046 366 N CA 0.600 53.790 53.050 0.233 0.000 0.904 366 N CB -0.039 38.574 38.487 0.210 0.000 0.964 366 N HN 0.336 nan 8.380 nan 0.000 0.444 367 A N 0.224 123.211 122.820 0.278 0.000 2.015 367 A HA -0.083 4.240 4.320 0.004 0.000 0.219 367 A C 1.809 179.602 177.584 0.349 0.000 1.163 367 A CA 0.781 53.031 52.037 0.355 0.000 0.646 367 A CB -0.762 18.349 19.000 0.185 0.000 0.806 367 A HN 0.356 nan 8.150 nan 0.000 0.448 368 F N 1.331 121.392 119.950 0.185 0.000 2.216 368 F HA -0.181 4.349 4.527 0.005 0.000 0.300 368 F C 2.483 178.351 175.800 0.114 0.000 1.085 368 F CA 1.543 59.627 58.000 0.141 0.000 1.326 368 F CB 0.213 39.281 39.000 0.113 0.000 1.027 368 F HN 0.353 nan 8.300 nan 0.000 0.497 369 S N -1.319 114.593 115.700 0.353 0.000 2.575 369 S HA -0.013 4.459 4.470 0.004 0.000 0.215 369 S C 0.564 175.245 174.600 0.135 0.000 0.966 369 S CA -0.513 57.824 58.200 0.229 0.000 0.911 369 S CB -0.703 62.609 63.200 0.187 0.000 0.780 369 S HN 0.288 nan 8.310 nan 0.000 0.514 370 N N 3.385 122.145 118.700 0.100 0.000 2.454 370 N HA 0.072 4.814 4.740 0.004 0.000 0.260 370 N C -1.542 173.911 175.510 -0.096 0.000 1.218 370 N CA -1.031 51.978 53.050 -0.068 0.000 0.904 370 N CB 1.207 39.459 38.487 -0.391 0.000 1.065 370 N HN 0.096 nan 8.380 nan 0.000 0.462 371 P HA -0.119 nan 4.420 nan 0.000 0.221 371 P C 0.113 177.352 177.300 -0.101 0.000 1.145 371 P CA 1.161 64.224 63.100 -0.061 0.000 0.795 371 P CB 0.338 32.015 31.700 -0.038 0.000 0.775 372 R N 0.640 121.026 120.500 -0.190 0.000 2.343 372 R HA 0.294 4.637 4.340 0.004 0.000 0.320 372 R C -0.173 176.023 176.300 -0.173 0.000 0.956 372 R CA -0.727 55.249 56.100 -0.206 0.000 0.836 372 R CB 0.819 30.914 30.300 -0.342 0.000 1.151 372 R HN -0.232 nan 8.270 nan 0.000 0.450 373 K N 3.089 123.453 120.400 -0.061 0.000 2.310 373 K HA 0.248 4.571 4.320 0.004 0.000 0.290 373 K C -0.260 176.414 176.600 0.123 0.000 1.077 373 K CA -0.180 56.124 56.287 0.028 0.000 0.922 373 K CB 0.958 33.462 32.500 0.007 0.000 1.057 373 K HN 0.762 nan 8.250 nan 0.000 0.479 374 G N 2.777 111.762 108.800 0.308 0.000 2.702 374 G HA2 0.295 4.258 3.960 0.004 0.000 0.254 374 G HA3 0.295 4.258 3.960 0.004 0.000 0.254 374 G C -0.816 174.203 174.900 0.198 0.000 1.380 374 G CA -0.775 44.541 45.100 0.359 0.000 1.042 374 G HN 0.841 nan 8.290 nan 0.000 0.557 375 N N -2.137 116.647 118.700 0.139 0.000 3.229 375 N HA 0.198 4.941 4.740 0.004 0.000 0.315 375 N C 0.250 175.762 175.510 0.003 0.000 1.520 375 N CA -0.603 52.480 53.050 0.053 0.000 0.769 375 N CB 1.632 40.147 38.487 0.046 0.000 1.766 375 N HN 0.424 nan 8.380 nan 0.000 0.618 376 E N 0.071 120.265 120.200 -0.010 0.000 2.152 376 E HA -0.155 4.197 4.350 0.004 0.000 0.192 376 E C 1.298 177.892 176.600 -0.010 0.000 0.983 376 E CA 1.407 57.793 56.400 -0.024 0.000 0.818 376 E CB -0.044 29.649 29.700 -0.012 0.000 0.758 376 E HN 0.466 nan 8.360 nan 0.000 0.467 377 Q N 0.922 120.725 119.800 0.006 0.000 2.083 377 Q HA -0.104 4.238 4.340 0.004 0.000 0.198 377 Q C 1.726 177.722 176.000 -0.007 0.000 0.969 377 Q CA 1.072 56.882 55.803 0.011 0.000 0.838 377 Q CB 0.018 28.770 28.738 0.024 0.000 0.900 377 Q HN 0.269 nan 8.270 nan 0.000 0.436 378 E N 0.103 120.304 120.200 0.001 0.000 2.204 378 E HA -0.106 4.246 4.350 0.004 0.000 0.194 378 E C 1.711 178.190 176.600 -0.201 0.000 0.989 378 E CA 0.680 57.069 56.400 -0.018 0.000 0.824 378 E CB -0.011 29.773 29.700 0.140 0.000 0.756 378 E HN 0.367 nan 8.360 nan 0.000 0.477 379 I N 0.784 121.234 120.570 -0.199 0.000 2.333 379 I HA -0.170 4.002 4.170 0.004 0.000 0.246 379 I C 2.458 178.448 176.117 -0.211 0.000 1.106 379 I CA 0.642 61.757 61.300 -0.309 0.000 1.411 379 I CB -0.156 37.661 38.000 -0.305 0.000 1.082 379 I HN 0.056 nan 8.210 nan 0.000 0.420 380 A N 0.766 123.547 122.820 -0.064 0.000 1.972 380 A HA -0.132 4.190 4.320 0.004 0.000 0.219 380 A C 2.471 179.966 177.584 -0.149 0.000 1.169 380 A CA 1.784 53.809 52.037 -0.020 0.000 0.635 380 A CB -0.652 18.375 19.000 0.045 0.000 0.810 380 A HN 0.427 nan 8.150 nan 0.000 0.446 381 A N -0.312 122.431 122.820 -0.128 0.000 2.014 381 A HA 0.076 4.398 4.320 0.004 0.000 0.218 381 A C 2.021 179.502 177.584 -0.173 0.000 1.163 381 A CA 1.174 53.142 52.037 -0.115 0.000 0.652 381 A CB -0.476 18.493 19.000 -0.051 0.000 0.808 381 A HN 0.490 nan 8.150 nan 0.000 0.449 382 I N -1.837 118.571 120.570 -0.270 0.000 2.252 382 I HA -0.195 3.977 4.170 0.004 0.000 0.245 382 I C 2.154 178.053 176.117 -0.364 0.000 1.102 382 I CA 1.068 62.177 61.300 -0.318 0.000 1.385 382 I CB -0.388 37.342 38.000 -0.450 0.000 1.064 382 I HN 0.249 nan 8.210 nan 0.000 0.414 383 F N 1.048 120.728 119.950 -0.451 0.000 2.095 383 F HA -0.229 4.300 4.527 0.003 0.000 0.298 383 F C 2.745 178.159 175.800 -0.643 0.000 1.104 383 F CA 1.635 59.242 58.000 -0.655 0.000 1.232 383 F CB -0.631 37.643 39.000 -1.210 0.000 0.987 383 F HN -0.074 nan 8.300 nan 0.000 0.475 384 R N 0.132 120.369 120.500 -0.438 0.000 2.115 384 R HA -0.155 4.187 4.340 0.004 0.000 0.230 384 R C 2.085 178.387 176.300 0.003 0.000 1.111 384 R CA 1.290 57.316 56.100 -0.124 0.000 0.976 384 R CB -0.190 30.077 30.300 -0.056 0.000 0.870 384 R HN 0.360 nan 8.270 nan 0.000 0.445 385 Q N -0.937 118.802 119.800 -0.102 0.000 2.224 385 Q HA -0.044 4.298 4.340 0.004 0.000 0.203 385 Q C 1.565 177.327 176.000 -0.397 0.000 0.970 385 Q CA 1.383 57.115 55.803 -0.118 0.000 0.865 385 Q CB 0.202 28.912 28.738 -0.047 0.000 0.922 385 Q HN 0.381 nan 8.270 nan 0.000 0.445 386 A N -0.360 122.153 122.820 -0.511 0.000 2.275 386 A HA 0.100 4.423 4.320 0.004 0.000 0.212 386 A C 0.442 178.031 177.584 0.008 0.000 1.201 386 A CA -0.388 51.317 52.037 -0.554 0.000 0.843 386 A CB -0.050 18.689 19.000 -0.435 0.000 0.873 386 A HN 0.281 nan 8.150 nan 0.000 0.492 387 F N 0.000 119.952 119.950 0.003 0.000 2.286 387 F HA 0.000 4.530 4.527 0.004 0.000 0.279 387 F CA 0.000 58.085 58.000 0.142 0.000 1.383 387 F CB 0.000 39.152 39.000 0.254 0.000 1.145 387 F HN 0.000 nan 8.300 nan 0.000 0.574