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 2fym_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKIVKIIGRE IIDSRGNPTV EAEVHLEGGF VGMAAAPSGA STGSREALEL DATA SEQUENCE RDGDKSRFLG KGVTKAVAAV NGPIAQALIG KDAKDQAGID KIMIDLDGTE DATA SEQUENCE NKSKFGANAI LAVSLANAKA AAAAKGMPLY EHIAELNGTP GKYSMPVPMM DATA SEQUENCE NIINGGEHAD NNVDIQEFMI QPVGAKTVKE AIRMGSEVFH HLAKVLKAKG DATA SEQUENCE MNTAVGDEGG YAPNLGSNAE ALAVIAEAVK AAGYELGKDI TLAMDCAASE DATA SEQUENCE FYKDGKYVLA GEGNKAFTSE EFTHFLEELT KQYPIVSIED GLDESDWDGF DATA SEQUENCE AYQTKVLGDK IQLVGDDLFV TNTKILKEGI EKGIANSILI KFNQIGSLTE DATA SEQUENCE TLAAIKMAKD AGYTAVISHR SGETEDATIA DLAVGTAAGQ IKTGSMSRSD DATA SEQUENCE RVAKYNQLIR IEEALGEKAP YNGRKEIKGQ A 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.612 174.600 0.020 0.000 1.055 1 S CA 0.000 58.200 58.200 0.000 0.000 1.107 1 S CB 0.000 63.169 63.200 -0.051 0.000 0.593 2 K N 2.437 122.858 120.400 0.035 0.000 2.368 2 K HA 0.601 4.921 4.320 0.001 0.000 0.282 2 K C -0.020 176.606 176.600 0.043 0.000 1.035 2 K CA -0.029 56.278 56.287 0.032 0.000 0.973 2 K CB -0.126 32.391 32.500 0.029 0.000 0.957 2 K HN 0.663 nan 8.250 nan 0.000 0.474 3 I N 2.794 123.384 120.570 0.034 0.000 2.556 3 I HA 0.029 4.200 4.170 0.001 0.000 0.284 3 I C 1.662 177.802 176.117 0.039 0.000 1.114 3 I CA -0.023 61.302 61.300 0.042 0.000 1.418 3 I CB 1.371 39.388 38.000 0.029 0.000 1.394 3 I HN 0.645 nan 8.210 nan 0.000 0.552 4 V N 1.665 121.611 119.914 0.054 0.000 3.307 4 V HA 0.425 4.545 4.120 0.001 0.000 0.244 4 V C 0.550 176.653 176.094 0.016 0.000 1.196 4 V CA 0.672 62.992 62.300 0.033 0.000 1.132 4 V CB -0.281 31.561 31.823 0.032 0.000 0.875 4 V HN 0.686 nan 8.190 nan 0.000 0.468 5 K N 0.162 120.586 120.400 0.040 0.000 2.542 5 K HA 0.850 5.170 4.320 0.001 0.000 0.259 5 K C -1.354 175.285 176.600 0.064 0.000 0.932 5 K CA -0.304 55.982 56.287 -0.001 0.000 0.820 5 K CB 1.683 34.108 32.500 -0.125 0.000 1.345 5 K HN 0.345 nan 8.250 nan 0.000 0.432 6 I N 2.458 123.045 120.570 0.027 0.000 2.498 6 I HA 0.571 4.741 4.170 0.001 0.000 0.290 6 I C -0.719 175.408 176.117 0.017 0.000 1.032 6 I CA -1.119 60.210 61.300 0.047 0.000 1.073 6 I CB 1.878 39.883 38.000 0.009 0.000 1.251 6 I HN 0.608 nan 8.210 nan 0.000 0.426 7 I N 4.593 125.191 120.570 0.046 0.000 2.465 7 I HA 0.544 4.714 4.170 0.001 0.000 0.291 7 I C 0.299 176.422 176.117 0.009 0.000 1.014 7 I CA -0.446 60.865 61.300 0.018 0.000 1.093 7 I CB 2.112 40.132 38.000 0.032 0.000 1.267 7 I HN 0.613 nan 8.210 nan 0.000 0.431 8 G N 5.082 113.875 108.800 -0.012 0.000 2.420 8 G HA2 0.834 4.795 3.960 0.001 0.000 0.331 8 G HA3 0.834 4.795 3.960 0.001 0.000 0.331 8 G C -1.007 173.886 174.900 -0.013 0.000 1.168 8 G CA -0.605 44.483 45.100 -0.019 0.000 0.936 8 G HN 0.753 nan 8.290 nan 0.000 0.479 9 R N 0.264 120.756 120.500 -0.013 0.000 2.707 9 R HA 0.539 4.879 4.340 0.001 0.000 0.272 9 R C -1.263 175.026 176.300 -0.019 0.000 1.011 9 R CA -0.938 55.156 56.100 -0.009 0.000 0.893 9 R CB 1.928 32.229 30.300 0.000 0.000 1.233 9 R HN 0.460 nan 8.270 nan 0.000 0.464 10 E N 3.636 123.825 120.200 -0.018 0.000 2.089 10 E HA 0.267 4.618 4.350 0.001 0.000 0.284 10 E C -0.282 176.294 176.600 -0.040 0.000 1.023 10 E CA -0.660 55.715 56.400 -0.043 0.000 0.819 10 E CB 0.625 30.303 29.700 -0.037 0.000 1.076 10 E HN 0.509 nan 8.360 nan 0.000 0.396 11 I N 0.905 121.440 120.570 -0.058 0.000 3.573 11 I HA 0.539 4.710 4.170 0.001 0.000 0.285 11 I C -0.543 175.521 176.117 -0.089 0.000 1.203 11 I CA -1.212 60.061 61.300 -0.045 0.000 1.033 11 I CB 1.196 39.182 38.000 -0.024 0.000 1.348 11 I HN 0.243 nan 8.210 nan 0.000 0.525 12 I N 2.189 122.726 120.570 -0.055 0.000 2.474 12 I HA 0.343 4.514 4.170 0.001 0.000 0.294 12 I C -0.650 175.440 176.117 -0.045 0.000 1.005 12 I CA -0.278 60.982 61.300 -0.067 0.000 1.113 12 I CB 1.151 39.150 38.000 -0.002 0.000 1.289 12 I HN 0.737 nan 8.210 nan 0.000 0.436 13 D N 3.189 123.554 120.400 -0.058 0.000 2.466 13 D HA 0.121 4.761 4.640 0.001 0.000 0.262 13 D C 0.957 177.244 176.300 -0.021 0.000 1.177 13 D CA -0.389 53.588 54.000 -0.038 0.000 1.035 13 D CB 0.691 41.463 40.800 -0.047 0.000 1.105 13 D HN 0.439 nan 8.370 nan 0.000 0.551 14 S N -1.004 114.683 115.700 -0.021 0.000 2.555 14 S HA -0.058 4.412 4.470 0.001 0.000 0.230 14 S C 1.306 175.898 174.600 -0.013 0.000 0.978 14 S CA 0.216 58.408 58.200 -0.014 0.000 0.934 14 S CB -0.352 62.837 63.200 -0.019 0.000 0.766 14 S HN 0.508 nan 8.310 nan 0.000 0.533 15 R N 0.325 120.814 120.500 -0.019 0.000 2.362 15 R HA 0.302 4.642 4.340 0.001 0.000 0.227 15 R C 1.274 177.578 176.300 0.007 0.000 0.905 15 R CA 0.394 56.487 56.100 -0.013 0.000 1.067 15 R CB 0.276 30.560 30.300 -0.027 0.000 1.078 15 R HN 0.547 nan 8.270 nan 0.000 0.516 16 G N 1.357 110.164 108.800 0.011 0.000 2.141 16 G HA2 -0.217 3.743 3.960 0.001 0.000 0.242 16 G HA3 -0.217 3.743 3.960 0.001 0.000 0.242 16 G C -0.326 174.597 174.900 0.039 0.000 0.982 16 G CA -0.374 44.752 45.100 0.043 0.000 0.662 16 G HN 0.245 nan 8.290 nan 0.000 0.527 17 N N 1.134 119.816 118.700 -0.029 0.000 2.456 17 N HA 0.516 5.257 4.740 0.001 0.000 0.296 17 N C -2.783 172.582 175.510 -0.242 0.000 1.102 17 N CA -1.474 51.512 53.050 -0.106 0.000 0.924 17 N CB 1.562 40.011 38.487 -0.064 0.000 1.186 17 N HN 0.003 nan 8.380 nan 0.000 0.492 18 P HA 0.071 nan 4.420 nan 0.000 0.267 18 P C -0.129 177.030 177.300 -0.235 0.000 1.200 18 P CA 0.342 63.152 63.100 -0.483 0.000 0.772 18 P CB 0.673 31.961 31.700 -0.686 0.000 0.855 19 T N 1.066 115.517 114.554 -0.170 0.000 2.812 19 T HA 0.433 4.784 4.350 0.001 0.000 0.294 19 T C -1.226 173.426 174.700 -0.079 0.000 1.159 19 T CA -0.619 61.421 62.100 -0.101 0.000 1.008 19 T CB 0.808 69.635 68.868 -0.067 0.000 1.289 19 T HN -0.052 nan 8.240 nan 0.000 0.514 20 V N 2.563 122.444 119.914 -0.056 0.000 2.465 20 V HA 0.525 4.645 4.120 0.001 0.000 0.279 20 V C 0.166 176.237 176.094 -0.039 0.000 1.045 20 V CA -0.424 61.848 62.300 -0.045 0.000 0.938 20 V CB 1.176 32.975 31.823 -0.040 0.000 0.986 20 V HN 0.836 nan 8.190 nan 0.000 0.467 21 E N 3.378 123.559 120.200 -0.032 0.000 2.199 21 E HA 0.757 5.107 4.350 0.001 0.000 0.269 21 E C -0.803 175.784 176.600 -0.022 0.000 0.899 21 E CA -0.671 55.714 56.400 -0.025 0.000 0.772 21 E CB 1.905 31.596 29.700 -0.015 0.000 1.155 21 E HN 0.831 nan 8.360 nan 0.000 0.408 22 A N 4.001 126.806 122.820 -0.023 0.000 2.374 22 A HA 0.539 4.860 4.320 0.001 0.000 0.317 22 A C -1.020 176.561 177.584 -0.006 0.000 1.094 22 A CA -0.694 51.334 52.037 -0.016 0.000 0.765 22 A CB 1.379 20.360 19.000 -0.031 0.000 1.268 22 A HN 0.724 nan 8.150 nan 0.000 0.438 23 E N 0.512 120.727 120.200 0.024 0.000 2.199 23 E HA 0.538 4.888 4.350 0.001 0.000 0.269 23 E C -1.433 175.201 176.600 0.057 0.000 0.899 23 E CA -0.752 55.663 56.400 0.024 0.000 0.772 23 E CB 2.452 32.223 29.700 0.119 0.000 1.155 23 E HN 0.327 nan 8.360 nan 0.000 0.408 24 V N 3.928 123.823 119.914 -0.031 0.000 2.378 24 V HA 0.217 4.337 4.120 0.001 0.000 0.288 24 V C -0.500 175.554 176.094 -0.066 0.000 1.016 24 V CA -0.700 61.608 62.300 0.012 0.000 0.840 24 V CB 1.057 32.876 31.823 -0.006 0.000 0.994 24 V HN 0.659 nan 8.190 nan 0.000 0.431 25 H N 5.559 124.635 119.070 0.009 0.000 2.459 25 H HA 0.621 5.178 4.556 0.001 0.000 0.332 25 H C -0.788 174.559 175.328 0.032 0.000 1.094 25 H CA -0.447 55.612 56.048 0.019 0.000 1.224 25 H CB 2.221 31.983 29.762 0.000 0.000 1.449 25 H HN 0.418 nan 8.280 nan 0.000 0.484 26 L N 1.660 122.973 121.223 0.150 0.000 2.319 26 L HA 0.264 4.605 4.340 0.001 0.000 0.267 26 L C 0.455 177.404 176.870 0.132 0.000 1.011 26 L CA -1.192 53.735 54.840 0.146 0.000 0.818 26 L CB 1.902 44.076 42.059 0.191 0.000 1.316 26 L HN 0.667 nan 8.230 nan 0.000 0.432 27 E N 0.267 120.533 120.200 0.110 0.000 2.502 27 E HA 0.244 4.595 4.350 0.001 0.000 0.261 27 E C 0.808 177.468 176.600 0.101 0.000 0.974 27 E CA 0.416 56.862 56.400 0.077 0.000 0.936 27 E CB 0.236 29.977 29.700 0.068 0.000 0.926 27 E HN 0.821 nan 8.360 nan 0.000 0.459 28 G N 2.118 110.893 108.800 -0.040 0.000 2.195 28 G HA2 -0.179 3.781 3.960 0.001 0.000 0.224 28 G HA3 -0.179 3.781 3.960 0.001 0.000 0.224 28 G C 0.929 175.435 174.900 -0.656 0.000 0.990 28 G CA 0.043 44.995 45.100 -0.246 0.000 0.639 28 G HN 1.705 nan 8.290 nan 0.000 0.514 29 G N -1.213 107.348 108.800 -0.399 0.000 2.157 29 G HA2 -0.112 3.849 3.960 0.001 0.000 0.239 29 G HA3 -0.112 3.849 3.960 0.001 0.000 0.239 29 G C 0.284 174.975 174.900 -0.349 0.000 0.982 29 G CA 0.343 45.241 45.100 -0.338 0.000 0.650 29 G HN 1.277 nan 8.290 nan 0.000 0.527 30 F N 0.482 120.417 119.950 -0.024 0.000 2.495 30 F HA 0.564 5.092 4.527 0.000 0.000 0.365 30 F C 0.755 176.489 175.800 -0.110 0.000 1.090 30 F CA -0.602 57.361 58.000 -0.061 0.000 1.235 30 F CB 1.437 40.398 39.000 -0.065 0.000 1.119 30 F HN -0.001 nan 8.300 nan 0.000 0.562 31 V N 1.958 121.877 119.914 0.009 0.000 2.709 31 V HA 0.805 4.925 4.120 0.001 0.000 0.308 31 V C 0.092 176.111 176.094 -0.125 0.000 1.062 31 V CA -0.915 61.262 62.300 -0.204 0.000 0.901 31 V CB 1.796 33.408 31.823 -0.352 0.000 1.003 31 V HN 0.940 nan 8.190 nan 0.000 0.425 32 G N 3.180 111.894 108.800 -0.144 0.000 2.452 32 G HA2 0.758 4.719 3.960 0.001 0.000 0.324 32 G HA3 0.758 4.719 3.960 0.001 0.000 0.324 32 G C -1.163 173.682 174.900 -0.092 0.000 1.214 32 G CA -0.623 44.424 45.100 -0.088 0.000 0.947 32 G HN 0.638 nan 8.290 nan 0.000 0.478 33 M N 1.720 121.286 119.600 -0.057 0.000 2.386 33 M HA 0.725 5.205 4.480 0.001 0.000 0.293 33 M C -0.949 175.336 176.300 -0.024 0.000 1.120 33 M CA -0.549 54.727 55.300 -0.040 0.000 0.909 33 M CB 2.228 34.809 32.600 -0.032 0.000 1.661 33 M HN 0.821 nan 8.290 nan 0.000 0.452 34 A N 2.723 125.527 122.820 -0.026 0.000 2.609 34 A HA 0.996 5.316 4.320 0.001 0.000 0.291 34 A C -1.925 175.640 177.584 -0.030 0.000 1.096 34 A CA -0.462 51.560 52.037 -0.025 0.000 0.684 34 A CB 1.606 20.579 19.000 -0.046 0.000 1.282 34 A HN 1.070 nan 8.150 nan 0.000 0.412 35 A N -0.044 122.763 122.820 -0.022 0.000 2.413 35 A HA 0.897 5.217 4.320 0.001 0.000 0.307 35 A C 0.036 177.603 177.584 -0.028 0.000 1.087 35 A CA -0.036 51.987 52.037 -0.024 0.000 0.750 35 A CB 1.294 20.289 19.000 -0.008 0.000 1.296 35 A HN 2.451 nan 8.150 nan 0.000 0.423 36 A N 2.625 125.423 122.820 -0.035 0.000 2.331 36 A HA 0.740 5.061 4.320 0.001 0.000 0.283 36 A C -2.295 175.301 177.584 0.021 0.000 1.142 36 A CA -1.458 50.565 52.037 -0.023 0.000 0.812 36 A CB -0.146 18.831 19.000 -0.038 0.000 1.074 36 A HN 0.605 nan 8.150 nan 0.000 0.497 37 P HA 0.209 nan 4.420 nan 0.000 0.277 37 P C 0.097 177.416 177.300 0.031 0.000 1.271 37 P CA -0.300 62.837 63.100 0.061 0.000 0.795 37 P CB 0.651 32.420 31.700 0.114 0.000 1.101 38 S N -1.058 114.645 115.700 0.005 0.000 2.572 38 S HA 0.536 5.006 4.470 0.001 0.000 0.279 38 S C 0.491 175.097 174.600 0.011 0.000 1.341 38 S CA 0.233 58.429 58.200 -0.006 0.000 1.043 38 S CB -0.216 62.969 63.200 -0.026 0.000 0.887 38 S HN 0.804 nan 8.310 nan 0.000 0.516 39 G N 0.219 109.027 108.800 0.012 0.000 2.870 39 G HA2 0.716 4.676 3.960 0.001 0.000 0.299 39 G HA3 0.716 4.676 3.960 0.001 0.000 0.299 39 G C -0.963 173.949 174.900 0.020 0.000 1.324 39 G CA -0.589 44.526 45.100 0.025 0.000 0.808 39 G HN 1.194 nan 8.290 nan 0.000 0.535 40 A N -0.519 122.317 122.820 0.026 0.000 2.327 40 A HA 0.586 4.907 4.320 0.001 0.000 0.283 40 A C 1.141 178.738 177.584 0.021 0.000 1.127 40 A CA 0.512 52.563 52.037 0.024 0.000 0.810 40 A CB 0.949 19.966 19.000 0.028 0.000 1.066 40 A HN 1.640 nan 8.150 nan 0.000 0.492 41 S N 0.227 115.938 115.700 0.018 0.000 2.523 41 S HA 0.233 4.703 4.470 0.001 0.000 0.217 41 S C 0.595 175.204 174.600 0.015 0.000 0.996 41 S CA 0.611 58.820 58.200 0.016 0.000 0.921 41 S CB -0.363 62.846 63.200 0.014 0.000 0.829 41 S HN 1.348 nan 8.310 nan 0.000 0.495 42 T N -2.085 112.479 114.554 0.016 0.000 2.901 42 T HA 0.779 5.129 4.350 0.001 0.000 0.293 42 T C 0.011 174.721 174.700 0.016 0.000 1.084 42 T CA -0.296 61.813 62.100 0.014 0.000 1.008 42 T CB 1.409 70.285 68.868 0.014 0.000 1.170 42 T HN 1.408 nan 8.240 nan 0.000 0.509 43 G N 0.152 108.960 108.800 0.014 0.000 2.406 43 G HA2 0.232 4.193 3.960 0.001 0.000 0.680 43 G HA3 0.232 4.193 3.960 0.001 0.000 0.680 43 G C -0.014 174.895 174.900 0.015 0.000 1.338 43 G CA -0.144 44.966 45.100 0.017 0.000 0.941 43 G HN 1.079 nan 8.290 nan 0.000 0.633 44 S N -0.511 115.198 115.700 0.016 0.000 2.539 44 S HA 0.164 4.634 4.470 0.001 0.000 0.221 44 S C 1.782 176.393 174.600 0.018 0.000 0.987 44 S CA 0.594 58.802 58.200 0.013 0.000 0.929 44 S CB 0.465 63.670 63.200 0.009 0.000 0.832 44 S HN 0.611 nan 8.310 nan 0.000 0.492 45 R N 1.114 121.630 120.500 0.027 0.000 2.342 45 R HA 0.216 4.557 4.340 0.001 0.000 0.204 45 R C 0.493 176.819 176.300 0.044 0.000 0.882 45 R CA 0.247 56.370 56.100 0.037 0.000 1.041 45 R CB 0.502 30.831 30.300 0.049 0.000 1.188 45 R HN 0.479 nan 8.270 nan 0.000 0.598 46 E N 0.867 121.091 120.200 0.041 0.000 2.281 46 E HA 0.631 4.982 4.350 0.001 0.000 0.262 46 E C -0.990 175.632 176.600 0.036 0.000 0.933 46 E CA -1.048 55.379 56.400 0.045 0.000 0.809 46 E CB 1.444 31.174 29.700 0.051 0.000 1.242 46 E HN -0.031 nan 8.360 nan 0.000 0.418 47 A N 1.912 124.755 122.820 0.039 0.000 2.498 47 A HA 0.289 4.609 4.320 0.001 0.000 0.239 47 A C -0.065 177.537 177.584 0.031 0.000 1.068 47 A CA -0.134 51.923 52.037 0.032 0.000 0.766 47 A CB -0.115 18.907 19.000 0.036 0.000 1.003 47 A HN 0.522 nan 8.150 nan 0.000 0.497 48 L N 2.360 123.597 121.223 0.024 0.000 2.307 48 L HA 0.345 4.686 4.340 0.001 0.000 0.284 48 L C 0.610 177.494 176.870 0.024 0.000 1.023 48 L CA -0.647 54.206 54.840 0.022 0.000 0.810 48 L CB 1.484 43.553 42.059 0.016 0.000 1.231 48 L HN 0.953 nan 8.230 nan 0.000 0.423 49 E N 2.528 122.741 120.200 0.023 0.000 2.390 49 E HA 0.306 4.657 4.350 0.001 0.000 0.261 49 E C -0.868 175.744 176.600 0.021 0.000 1.076 49 E CA -0.789 55.623 56.400 0.021 0.000 0.905 49 E CB 1.373 31.081 29.700 0.013 0.000 0.984 49 E HN 0.255 nan 8.360 nan 0.000 0.427 50 L N 2.636 123.874 121.223 0.025 0.000 2.264 50 L HA 0.321 4.661 4.340 0.001 0.000 0.289 50 L C -0.647 176.233 176.870 0.017 0.000 1.044 50 L CA -0.215 54.642 54.840 0.027 0.000 0.807 50 L CB 0.664 42.750 42.059 0.045 0.000 1.192 50 L HN 0.509 nan 8.230 nan 0.000 0.425 51 R N 3.162 123.672 120.500 0.016 0.000 2.664 51 R HA 0.305 4.645 4.340 0.001 0.000 0.286 51 R C 0.043 176.356 176.300 0.022 0.000 0.967 51 R CA -0.732 55.376 56.100 0.013 0.000 0.933 51 R CB 1.507 31.814 30.300 0.011 0.000 1.146 51 R HN 0.599 nan 8.270 nan 0.000 0.468 52 D N 0.667 121.082 120.400 0.026 0.000 2.123 52 D HA -0.015 4.626 4.640 0.001 0.000 0.200 52 D C 1.051 177.372 176.300 0.036 0.000 0.976 52 D CA 1.571 55.592 54.000 0.035 0.000 0.831 52 D CB 0.062 40.890 40.800 0.047 0.000 0.974 52 D HN 0.912 nan 8.370 nan 0.000 0.469 53 G N 1.434 110.257 108.800 0.039 0.000 2.179 53 G HA2 -0.264 3.696 3.960 0.001 0.000 0.257 53 G HA3 -0.264 3.696 3.960 0.001 0.000 0.257 53 G C -0.174 174.749 174.900 0.038 0.000 1.010 53 G CA 0.365 45.487 45.100 0.036 0.000 0.736 53 G HN 0.357 nan 8.290 nan 0.000 0.513 54 D N 0.122 120.552 120.400 0.049 0.000 2.365 54 D HA 0.383 5.023 4.640 0.001 0.000 0.237 54 D C 1.600 177.929 176.300 0.048 0.000 1.190 54 D CA -0.675 53.352 54.000 0.046 0.000 0.867 54 D CB 0.573 41.403 40.800 0.051 0.000 1.050 54 D HN -0.000 nan 8.370 nan 0.000 0.491 55 K N 1.548 121.969 120.400 0.034 0.000 2.280 55 K HA -0.099 4.221 4.320 0.001 0.000 0.202 55 K C 1.609 178.220 176.600 0.020 0.000 1.047 55 K CA 0.675 56.980 56.287 0.029 0.000 0.942 55 K CB -0.278 32.234 32.500 0.021 0.000 0.739 55 K HN 0.491 nan 8.250 nan 0.000 0.457 56 S N 0.014 115.722 115.700 0.014 0.000 2.562 56 S HA 0.055 4.525 4.470 0.001 0.000 0.221 56 S C 0.565 175.151 174.600 -0.023 0.000 0.975 56 S CA -0.221 57.975 58.200 -0.006 0.000 0.918 56 S CB 0.144 63.341 63.200 -0.005 0.000 0.772 56 S HN 0.107 nan 8.310 nan 0.000 0.531 57 R N -0.168 120.337 120.500 0.009 0.000 2.532 57 R HA 0.460 4.800 4.340 0.001 0.000 0.297 57 R C -1.081 175.291 176.300 0.120 0.000 0.984 57 R CA -0.838 55.257 56.100 -0.008 0.000 0.884 57 R CB 0.622 30.978 30.300 0.093 0.000 1.182 57 R HN 0.201 nan 8.270 nan 0.000 0.442 58 F N 2.869 122.822 119.950 0.006 0.000 3.100 58 F HA -0.258 4.270 4.527 0.000 0.000 0.283 58 F C 0.177 175.981 175.800 0.006 0.000 0.900 58 F CA 0.424 58.427 58.000 0.006 0.000 1.010 58 F CB -1.304 37.700 39.000 0.006 0.000 1.029 58 F HN 0.631 nan 8.300 nan 0.000 0.637 59 L N -0.817 120.477 121.223 0.117 0.000 3.737 59 L HA -0.185 4.156 4.340 0.001 0.000 0.418 59 L C 1.415 178.337 176.870 0.085 0.000 1.216 59 L CA 1.500 56.388 54.840 0.081 0.000 0.915 59 L CB -1.803 40.299 42.059 0.071 0.000 1.834 59 L HN 1.055 nan 8.230 nan 0.000 0.943 60 G N -2.435 106.425 108.800 0.100 0.000 2.175 60 G HA2 -0.307 3.654 3.960 0.001 0.000 0.244 60 G HA3 -0.307 3.654 3.960 0.001 0.000 0.244 60 G C 0.877 175.825 174.900 0.079 0.000 0.982 60 G CA 0.283 45.431 45.100 0.079 0.000 0.641 60 G HN 0.281 nan 8.290 nan 0.000 0.527 61 K N 1.137 121.601 120.400 0.106 0.000 2.410 61 K HA 0.290 4.611 4.320 0.001 0.000 0.200 61 K C 1.501 178.095 176.600 -0.010 0.000 1.023 61 K CA 0.334 56.649 56.287 0.046 0.000 1.149 61 K CB 0.325 32.843 32.500 0.030 0.000 0.859 61 K HN 0.546 nan 8.250 nan 0.000 0.514 62 G N 1.081 109.921 108.800 0.066 0.000 2.559 62 G HA2 0.130 4.090 3.960 0.001 0.000 0.235 62 G HA3 0.130 4.090 3.960 0.001 0.000 0.235 62 G C 0.659 175.543 174.900 -0.026 0.000 1.266 62 G CA -0.216 44.899 45.100 0.024 0.000 0.847 62 G HN 0.103 nan 8.290 nan 0.000 0.583 63 V N -0.258 119.620 119.914 -0.060 0.000 2.940 63 V HA 0.222 4.342 4.120 0.001 0.000 0.366 63 V C 1.723 177.809 176.094 -0.013 0.000 1.353 63 V CA 0.534 62.811 62.300 -0.038 0.000 1.232 63 V CB -0.519 31.267 31.823 -0.061 0.000 1.278 63 V HN 0.877 nan 8.190 nan 0.000 0.546 64 T N -1.465 113.095 114.554 0.010 0.000 2.788 64 T HA -0.198 4.152 4.350 0.001 0.000 0.268 64 T C 1.666 176.375 174.700 0.015 0.000 1.044 64 T CA 1.859 63.970 62.100 0.018 0.000 1.139 64 T CB -0.410 68.480 68.868 0.038 0.000 0.867 64 T HN 0.564 nan 8.240 nan 0.000 0.454 65 K N 1.391 121.804 120.400 0.023 0.000 2.057 65 K HA 0.160 4.480 4.320 0.001 0.000 0.207 65 K C 2.861 179.479 176.600 0.030 0.000 1.049 65 K CA 1.205 57.511 56.287 0.031 0.000 0.931 65 K CB -0.495 32.030 32.500 0.041 0.000 0.714 65 K HN 0.456 nan 8.250 nan 0.000 0.440 66 A N 1.052 123.886 122.820 0.024 0.000 1.902 66 A HA -0.118 4.203 4.320 0.001 0.000 0.217 66 A C 2.376 179.951 177.584 -0.016 0.000 1.181 66 A CA 1.364 53.412 52.037 0.018 0.000 0.623 66 A CB -0.674 18.334 19.000 0.013 0.000 0.818 66 A HN 0.071 nan 8.150 nan 0.000 0.443 67 V N -0.100 119.803 119.914 -0.019 0.000 2.343 67 V HA -0.261 3.859 4.120 0.001 0.000 0.247 67 V C 3.032 179.102 176.094 -0.039 0.000 1.051 67 V CA 1.921 64.203 62.300 -0.030 0.000 1.036 67 V CB -1.186 30.625 31.823 -0.020 0.000 0.654 67 V HN 0.617 nan 8.190 nan 0.000 0.451 68 A N -0.093 122.711 122.820 -0.027 0.000 1.933 68 A HA -0.086 4.235 4.320 0.001 0.000 0.218 68 A C 2.424 179.963 177.584 -0.075 0.000 1.175 68 A CA 1.935 53.952 52.037 -0.033 0.000 0.628 68 A CB -0.679 18.317 19.000 -0.006 0.000 0.814 68 A HN 0.566 nan 8.150 nan 0.000 0.444 69 A N -0.472 122.291 122.820 -0.096 0.000 1.902 69 A HA -0.002 4.319 4.320 0.001 0.000 0.217 69 A C 2.231 179.619 177.584 -0.327 0.000 1.181 69 A CA 1.783 53.663 52.037 -0.260 0.000 0.623 69 A CB -0.927 17.931 19.000 -0.237 0.000 0.818 69 A HN 0.371 nan 8.150 nan 0.000 0.443 70 V N 1.029 120.825 119.914 -0.196 0.000 2.261 70 V HA -0.266 3.854 4.120 0.001 0.000 0.246 70 V C 2.243 178.259 176.094 -0.130 0.000 1.047 70 V CA 2.197 64.403 62.300 -0.157 0.000 1.015 70 V CB -0.894 30.874 31.823 -0.092 0.000 0.642 70 V HN 0.564 nan 8.190 nan 0.000 0.446 71 N N 0.181 118.823 118.700 -0.097 0.000 2.331 71 N HA -0.052 4.688 4.740 0.001 0.000 0.180 71 N C 1.381 176.845 175.510 -0.077 0.000 1.019 71 N CA 1.373 54.381 53.050 -0.071 0.000 0.881 71 N CB -0.091 38.367 38.487 -0.049 0.000 0.972 71 N HN 0.565 nan 8.380 nan 0.000 0.435 72 G N 1.638 110.376 108.800 -0.102 0.000 2.593 72 G HA2 0.039 3.999 3.960 0.001 0.000 0.212 72 G HA3 0.039 3.999 3.960 0.001 0.000 0.212 72 G C -1.287 173.542 174.900 -0.118 0.000 1.934 72 G CA 0.089 45.135 45.100 -0.091 0.000 0.861 72 G HN 0.123 nan 8.290 nan 0.000 0.629 73 P HA 0.004 nan 4.420 nan 0.000 0.217 73 P C 1.924 179.097 177.300 -0.213 0.000 1.150 73 P CA 0.982 63.989 63.100 -0.155 0.000 0.832 73 P CB 0.099 31.718 31.700 -0.135 0.000 0.787 74 I N 0.257 120.609 120.570 -0.363 0.000 2.163 74 I HA -0.220 3.950 4.170 0.001 0.000 0.240 74 I C 2.687 178.727 176.117 -0.129 0.000 1.081 74 I CA 1.468 62.611 61.300 -0.263 0.000 1.353 74 I CB -1.044 36.767 38.000 -0.314 0.000 1.054 74 I HN -0.096 nan 8.210 nan 0.000 0.407 75 A N 0.410 123.160 122.820 -0.116 0.000 1.873 75 A HA -0.326 3.994 4.320 0.001 0.000 0.218 75 A C 2.250 179.806 177.584 -0.047 0.000 1.193 75 A CA 2.099 54.096 52.037 -0.066 0.000 0.629 75 A CB -0.906 18.058 19.000 -0.060 0.000 0.826 75 A HN 0.493 nan 8.150 nan 0.000 0.447 76 Q N -0.984 118.786 119.800 -0.051 0.000 2.135 76 Q HA -0.096 4.244 4.340 0.001 0.000 0.204 76 Q C 2.270 178.259 176.000 -0.017 0.000 0.981 76 Q CA 1.491 57.276 55.803 -0.029 0.000 0.856 76 Q CB -0.369 28.354 28.738 -0.025 0.000 0.902 76 Q HN 0.714 nan 8.270 nan 0.000 0.425 77 A N -0.121 122.687 122.820 -0.020 0.000 2.119 77 A HA -0.018 4.303 4.320 0.001 0.000 0.216 77 A C 1.733 179.317 177.584 -0.001 0.000 1.152 77 A CA 0.772 52.808 52.037 -0.002 0.000 0.708 77 A CB -0.032 18.976 19.000 0.013 0.000 0.805 77 A HN 0.281 nan 8.150 nan 0.000 0.460 78 L N -0.288 120.929 121.223 -0.010 0.000 2.575 78 L HA 0.203 4.544 4.340 0.001 0.000 0.228 78 L C -0.086 176.785 176.870 0.001 0.000 1.075 78 L CA -0.443 54.395 54.840 -0.004 0.000 0.867 78 L CB -0.057 41.997 42.059 -0.009 0.000 1.097 78 L HN 0.136 nan 8.230 nan 0.000 0.485 79 I N 1.882 122.451 120.570 -0.003 0.000 2.821 79 I HA -0.042 4.129 4.170 0.001 0.000 0.294 79 I C 1.519 177.639 176.117 0.005 0.000 1.210 79 I CA 1.472 62.773 61.300 0.002 0.000 1.430 79 I CB -0.524 37.474 38.000 -0.004 0.000 1.356 79 I HN 0.462 nan 8.210 nan 0.000 0.563 80 G N 5.423 114.229 108.800 0.010 0.000 2.195 80 G HA2 -0.216 3.744 3.960 0.001 0.000 0.246 80 G HA3 -0.216 3.744 3.960 0.001 0.000 0.246 80 G C 0.493 175.400 174.900 0.011 0.000 0.984 80 G CA -0.268 44.838 45.100 0.010 0.000 0.633 80 G HN 0.494 nan 8.290 nan 0.000 0.525 81 K N 0.806 121.213 120.400 0.011 0.000 2.090 81 K HA 0.447 4.767 4.320 0.001 0.000 0.250 81 K C -0.501 176.105 176.600 0.011 0.000 1.004 81 K CA -0.707 55.586 56.287 0.010 0.000 0.919 81 K CB 0.839 33.345 32.500 0.010 0.000 1.045 81 K HN 0.178 nan 8.250 nan 0.000 0.471 82 D N 0.729 121.135 120.400 0.009 0.000 2.365 82 D HA 0.204 4.844 4.640 0.001 0.000 0.237 82 D C 0.716 177.020 176.300 0.006 0.000 1.190 82 D CA -0.192 53.812 54.000 0.007 0.000 0.867 82 D CB 0.975 41.778 40.800 0.005 0.000 1.050 82 D HN 0.471 nan 8.370 nan 0.000 0.491 83 A N 4.867 127.687 122.820 0.000 0.000 2.024 83 A HA -0.202 4.118 4.320 0.001 0.000 0.220 83 A C 1.925 179.513 177.584 0.007 0.000 1.164 83 A CA 1.247 53.283 52.037 -0.002 0.000 0.643 83 A CB -0.278 18.711 19.000 -0.018 0.000 0.806 83 A HN 0.643 nan 8.150 nan 0.000 0.451 84 K N -0.343 120.053 120.400 -0.005 0.000 2.209 84 K HA -0.120 4.201 4.320 0.001 0.000 0.204 84 K C 0.249 176.894 176.600 0.076 0.000 1.048 84 K CA 0.944 57.250 56.287 0.033 0.000 0.940 84 K CB -0.100 32.398 32.500 -0.002 0.000 0.729 84 K HN 0.368 nan 8.250 nan 0.000 0.451 85 D N 1.254 121.677 120.400 0.039 0.000 2.608 85 D HA -0.032 4.608 4.640 0.001 0.000 0.224 85 D C 0.983 177.300 176.300 0.029 0.000 1.123 85 D CA 0.073 54.091 54.000 0.029 0.000 1.030 85 D CB 0.640 41.450 40.800 0.016 0.000 1.093 85 D HN -0.031 nan 8.370 nan 0.000 0.497 86 Q N 2.615 122.439 119.800 0.039 0.000 2.061 86 Q HA -0.169 4.171 4.340 0.001 0.000 0.204 86 Q C 1.793 177.799 176.000 0.010 0.000 0.984 86 Q CA 2.166 57.986 55.803 0.029 0.000 0.846 86 Q CB -0.256 28.492 28.738 0.017 0.000 0.902 86 Q HN 0.455 nan 8.270 nan 0.000 0.421 87 A N -0.326 122.495 122.820 0.001 0.000 1.908 87 A HA -0.085 4.236 4.320 0.001 0.000 0.218 87 A C 2.296 179.882 177.584 0.004 0.000 1.181 87 A CA 1.735 53.771 52.037 -0.001 0.000 0.627 87 A CB -1.412 17.584 19.000 -0.006 0.000 0.818 87 A HN 0.569 nan 8.150 nan 0.000 0.445 88 G N -0.074 108.731 108.800 0.007 0.000 2.418 88 G HA2 -0.133 3.827 3.960 0.001 0.000 0.217 88 G HA3 -0.133 3.827 3.960 0.001 0.000 0.217 88 G C 1.410 176.317 174.900 0.012 0.000 1.158 88 G CA 1.071 46.176 45.100 0.009 0.000 0.771 88 G HN 0.361 nan 8.290 nan 0.000 0.545 89 I N 1.659 122.236 120.570 0.013 0.000 2.179 89 I HA -0.098 4.073 4.170 0.001 0.000 0.242 89 I C 2.240 178.365 176.117 0.013 0.000 1.088 89 I CA 1.242 62.550 61.300 0.012 0.000 1.357 89 I CB -0.902 37.105 38.000 0.012 0.000 1.051 89 I HN 0.100 nan 8.210 nan 0.000 0.409 90 D N 0.753 121.159 120.400 0.011 0.000 2.117 90 D HA -0.207 4.433 4.640 0.001 0.000 0.197 90 D C 2.174 178.485 176.300 0.018 0.000 0.987 90 D CA 1.129 55.135 54.000 0.011 0.000 0.829 90 D CB -0.140 40.663 40.800 0.005 0.000 0.961 90 D HN 0.342 nan 8.370 nan 0.000 0.460 91 K N 0.650 121.059 120.400 0.015 0.000 2.057 91 K HA -0.103 4.217 4.320 0.001 0.000 0.207 91 K C 2.265 178.881 176.600 0.026 0.000 1.049 91 K CA 0.698 56.995 56.287 0.017 0.000 0.931 91 K CB -0.152 32.354 32.500 0.011 0.000 0.714 91 K HN 0.070 nan 8.250 nan 0.000 0.440 92 I N 1.046 121.633 120.570 0.028 0.000 2.163 92 I HA -0.346 3.824 4.170 0.001 0.000 0.243 92 I C 2.540 178.695 176.117 0.064 0.000 1.085 92 I CA 1.568 62.891 61.300 0.038 0.000 1.347 92 I CB -0.173 37.845 38.000 0.030 0.000 1.044 92 I HN 0.277 nan 8.210 nan 0.000 0.408 93 M N -0.199 119.441 119.600 0.065 0.000 2.132 93 M HA -0.180 4.301 4.480 0.001 0.000 0.263 93 M C 2.384 178.760 176.300 0.126 0.000 1.065 93 M CA 1.858 57.226 55.300 0.113 0.000 1.122 93 M CB -0.363 32.285 32.600 0.080 0.000 1.365 93 M HN 0.189 nan 8.290 nan 0.000 0.411 94 I N 0.439 121.050 120.570 0.068 0.000 2.179 94 I HA -0.314 3.857 4.170 0.001 0.000 0.242 94 I C 1.839 177.972 176.117 0.025 0.000 1.088 94 I CA 1.257 62.582 61.300 0.042 0.000 1.357 94 I CB -0.472 37.541 38.000 0.023 0.000 1.051 94 I HN 0.253 nan 8.210 nan 0.000 0.409 95 D N 0.378 120.796 120.400 0.030 0.000 2.144 95 D HA -0.136 4.505 4.640 0.001 0.000 0.200 95 D C 2.006 178.317 176.300 0.018 0.000 0.978 95 D CA 0.989 54.998 54.000 0.016 0.000 0.833 95 D CB -0.207 40.604 40.800 0.019 0.000 0.961 95 D HN 0.165 nan 8.370 nan 0.000 0.470 96 L N 1.089 122.355 121.223 0.071 0.000 2.056 96 L HA -0.111 4.230 4.340 0.001 0.000 0.207 96 L C 1.788 178.644 176.870 -0.025 0.000 1.078 96 L CA 1.669 56.581 54.840 0.121 0.000 0.749 96 L CB -0.435 41.790 42.059 0.277 0.000 0.901 96 L HN -0.041 nan 8.230 nan 0.000 0.433 97 D N -0.704 119.635 120.400 -0.102 0.000 2.104 97 D HA -0.201 4.439 4.640 0.001 0.000 0.194 97 D C 1.689 177.798 176.300 -0.319 0.000 0.994 97 D CA 1.717 55.405 54.000 -0.520 0.000 0.830 97 D CB 0.035 40.692 40.800 -0.238 0.000 0.959 97 D HN 0.515 nan 8.370 nan 0.000 0.452 98 G N 0.076 108.787 108.800 -0.148 0.000 2.179 98 G HA2 -0.268 3.692 3.960 0.001 0.000 0.260 98 G HA3 -0.268 3.692 3.960 0.001 0.000 0.260 98 G C 0.580 175.427 174.900 -0.088 0.000 0.977 98 G CA 1.209 46.248 45.100 -0.102 0.000 0.641 98 G HN 0.763 nan 8.290 nan 0.000 0.533 99 T N -2.393 112.101 114.554 -0.100 0.000 2.859 99 T HA 0.692 5.042 4.350 0.001 0.000 0.281 99 T C 0.840 175.513 174.700 -0.044 0.000 1.005 99 T CA 0.406 62.464 62.100 -0.071 0.000 1.025 99 T CB 2.478 71.298 68.868 -0.080 0.000 0.977 99 T HN 0.043 nan 8.240 nan 0.000 0.458 100 E N 2.189 122.372 120.200 -0.029 0.000 2.085 100 E HA -0.186 4.164 4.350 0.001 0.000 0.194 100 E C 1.540 178.135 176.600 -0.008 0.000 0.994 100 E CA 1.900 58.291 56.400 -0.016 0.000 0.801 100 E CB -0.194 29.499 29.700 -0.011 0.000 0.743 100 E HN 0.825 nan 8.360 nan 0.000 0.453 101 N N 0.253 118.947 118.700 -0.010 0.000 2.276 101 N HA -0.012 4.729 4.740 0.001 0.000 0.212 101 N C -0.549 174.960 175.510 -0.001 0.000 1.127 101 N CA 0.225 53.275 53.050 0.000 0.000 0.834 101 N CB 0.025 38.514 38.487 0.003 0.000 1.014 101 N HN 0.070 nan 8.380 nan 0.000 0.491 102 K N -0.462 119.930 120.400 -0.012 0.000 3.035 102 K HA -0.173 4.148 4.320 0.001 0.000 0.262 102 K C 0.209 176.803 176.600 -0.010 0.000 1.024 102 K CA 0.887 57.169 56.287 -0.008 0.000 0.748 102 K CB -2.031 30.483 32.500 0.024 0.000 1.247 102 K HN 0.570 nan 8.250 nan 0.000 0.482 103 S N -0.978 114.702 115.700 -0.034 0.000 2.575 103 S HA 0.004 4.474 4.470 0.001 0.000 0.215 103 S C 1.529 176.102 174.600 -0.045 0.000 0.966 103 S CA 0.425 58.611 58.200 -0.024 0.000 0.911 103 S CB 0.469 63.657 63.200 -0.019 0.000 0.780 103 S HN 0.447 nan 8.310 nan 0.000 0.514 104 K N 0.845 121.176 120.400 -0.116 0.000 1.995 104 K HA 0.138 4.459 4.320 0.001 0.000 0.207 104 K C 1.137 177.699 176.600 -0.063 0.000 1.041 104 K CA 1.308 57.485 56.287 -0.183 0.000 0.942 104 K CB -0.263 31.992 32.500 -0.408 0.000 0.731 104 K HN 0.291 nan 8.250 nan 0.000 0.439 105 F N 0.334 120.282 119.950 -0.004 0.000 2.473 105 F HA 0.320 4.848 4.527 0.001 0.000 0.294 105 F C 0.883 176.678 175.800 -0.009 0.000 1.103 105 F CA 0.618 58.614 58.000 -0.007 0.000 1.442 105 F CB -0.002 38.993 39.000 -0.009 0.000 1.097 105 F HN 0.318 nan 8.300 nan 0.000 0.547 106 G N -0.238 108.659 108.800 0.162 0.000 3.067 106 G HA2 0.174 4.134 3.960 0.001 0.000 0.686 106 G HA3 0.174 4.134 3.960 0.001 0.000 0.686 106 G C 0.644 175.590 174.900 0.077 0.000 1.119 106 G CA -0.545 44.608 45.100 0.089 0.000 0.790 106 G HN 0.448 nan 8.290 nan 0.000 0.605 107 A N 2.033 124.880 122.820 0.046 0.000 2.019 107 A HA -0.063 4.258 4.320 0.001 0.000 0.219 107 A C 2.329 179.920 177.584 0.011 0.000 1.164 107 A CA 2.245 54.301 52.037 0.031 0.000 0.644 107 A CB -0.426 18.590 19.000 0.028 0.000 0.805 107 A HN 1.575 nan 8.150 nan 0.000 0.449 108 N N 1.207 119.914 118.700 0.011 0.000 2.188 108 N HA -0.061 4.679 4.740 0.001 0.000 0.184 108 N C 1.633 177.131 175.510 -0.019 0.000 1.018 108 N CA 1.864 54.909 53.050 -0.009 0.000 0.858 108 N CB -0.937 37.545 38.487 -0.008 0.000 0.989 108 N HN 0.356 nan 8.380 nan 0.000 0.426 109 A N 1.371 124.192 122.820 0.002 0.000 1.855 109 A HA 0.076 4.397 4.320 0.001 0.000 0.215 109 A C 2.452 180.022 177.584 -0.022 0.000 1.191 109 A CA 1.065 53.094 52.037 -0.013 0.000 0.613 109 A CB -0.765 18.236 19.000 0.002 0.000 0.829 109 A HN 0.262 nan 8.150 nan 0.000 0.442 110 I N -0.835 119.743 120.570 0.013 0.000 2.226 110 I HA -0.215 3.956 4.170 0.001 0.000 0.245 110 I C 2.451 178.543 176.117 -0.041 0.000 1.100 110 I CA 1.210 62.516 61.300 0.009 0.000 1.374 110 I CB -0.247 37.789 38.000 0.060 0.000 1.057 110 I HN 0.388 nan 8.210 nan 0.000 0.413 111 L N 1.116 122.298 121.223 -0.069 0.000 2.046 111 L HA -0.130 4.210 4.340 0.001 0.000 0.208 111 L C 2.583 179.349 176.870 -0.174 0.000 1.077 111 L CA 2.048 56.796 54.840 -0.153 0.000 0.747 111 L CB -0.675 41.259 42.059 -0.208 0.000 0.896 111 L HN 0.180 nan 8.230 nan 0.000 0.432 112 A N -1.058 121.688 122.820 -0.124 0.000 1.908 112 A HA -0.172 4.149 4.320 0.001 0.000 0.218 112 A C 2.238 179.770 177.584 -0.087 0.000 1.181 112 A CA 2.188 54.161 52.037 -0.106 0.000 0.627 112 A CB -1.144 17.813 19.000 -0.071 0.000 0.818 112 A HN 0.317 nan 8.150 nan 0.000 0.445 113 V N -0.631 119.240 119.914 -0.071 0.000 2.358 113 V HA -0.189 3.932 4.120 0.001 0.000 0.246 113 V C 2.765 178.827 176.094 -0.053 0.000 1.047 113 V CA 2.167 64.434 62.300 -0.054 0.000 1.035 113 V CB -0.796 30.998 31.823 -0.049 0.000 0.658 113 V HN 0.656 nan 8.190 nan 0.000 0.452 114 S N -0.118 115.542 115.700 -0.067 0.000 2.353 114 S HA -0.175 4.295 4.470 0.001 0.000 0.222 114 S C 1.930 176.491 174.600 -0.065 0.000 1.035 114 S CA 1.895 60.059 58.200 -0.061 0.000 1.025 114 S CB -0.318 62.836 63.200 -0.078 0.000 0.902 114 S HN 0.511 nan 8.310 nan 0.000 0.440 115 L N 0.889 122.045 121.223 -0.112 0.000 2.056 115 L HA -0.017 4.323 4.340 0.001 0.000 0.207 115 L C 2.968 179.811 176.870 -0.045 0.000 1.078 115 L CA 1.181 55.965 54.840 -0.094 0.000 0.749 115 L CB -0.783 41.172 42.059 -0.173 0.000 0.901 115 L HN 0.397 nan 8.230 nan 0.000 0.433 116 A N 0.549 123.338 122.820 -0.052 0.000 1.902 116 A HA -0.272 4.048 4.320 0.001 0.000 0.217 116 A C 2.042 179.607 177.584 -0.032 0.000 1.181 116 A CA 2.216 54.229 52.037 -0.040 0.000 0.623 116 A CB -0.842 18.133 19.000 -0.041 0.000 0.818 116 A HN 0.507 nan 8.150 nan 0.000 0.443 117 N N 0.188 118.874 118.700 -0.024 0.000 2.069 117 N HA -0.121 4.619 4.740 0.001 0.000 0.191 117 N C 1.745 177.255 175.510 -0.000 0.000 1.031 117 N CA 2.109 55.152 53.050 -0.012 0.000 0.852 117 N CB -0.347 38.139 38.487 -0.003 0.000 1.018 117 N HN 0.358 nan 8.380 nan 0.000 0.423 118 A N 0.370 123.207 122.820 0.028 0.000 1.902 118 A HA -0.143 4.177 4.320 0.001 0.000 0.217 118 A C 2.085 179.701 177.584 0.053 0.000 1.181 118 A CA 1.463 53.562 52.037 0.102 0.000 0.623 118 A CB -0.469 18.600 19.000 0.115 0.000 0.818 118 A HN 0.384 nan 8.150 nan 0.000 0.443 119 K N -0.306 120.099 120.400 0.009 0.000 2.057 119 K HA -0.039 4.281 4.320 0.001 0.000 0.207 119 K C 2.341 178.896 176.600 -0.075 0.000 1.049 119 K CA 1.091 57.364 56.287 -0.024 0.000 0.931 119 K CB -0.338 32.153 32.500 -0.017 0.000 0.714 119 K HN 0.432 nan 8.250 nan 0.000 0.440 120 A N 1.677 124.456 122.820 -0.069 0.000 1.902 120 A HA -0.148 4.172 4.320 0.001 0.000 0.217 120 A C 2.405 179.899 177.584 -0.150 0.000 1.181 120 A CA 1.937 53.932 52.037 -0.070 0.000 0.623 120 A CB -0.764 18.210 19.000 -0.043 0.000 0.818 120 A HN 0.339 nan 8.150 nan 0.000 0.443 121 A N -0.124 122.579 122.820 -0.196 0.000 1.902 121 A HA 0.135 4.455 4.320 0.001 0.000 0.217 121 A C 2.534 179.779 177.584 -0.565 0.000 1.181 121 A CA 2.243 54.073 52.037 -0.345 0.000 0.623 121 A CB -1.118 17.704 19.000 -0.297 0.000 0.818 121 A HN 1.105 nan 8.150 nan 0.000 0.443 122 A N -0.010 122.458 122.820 -0.587 0.000 1.865 122 A HA 0.068 4.388 4.320 0.001 0.000 0.217 122 A C 2.553 179.929 177.584 -0.347 0.000 1.191 122 A CA 2.513 54.260 52.037 -0.483 0.000 0.623 122 A CB -1.208 17.655 19.000 -0.229 0.000 0.826 122 A HN 1.176 nan 8.150 nan 0.000 0.444 123 A N -0.256 122.400 122.820 -0.273 0.000 1.908 123 A HA 0.089 4.410 4.320 0.001 0.000 0.218 123 A C 2.513 179.733 177.584 -0.605 0.000 1.181 123 A CA 2.379 54.279 52.037 -0.229 0.000 0.627 123 A CB -1.075 17.914 19.000 -0.019 0.000 0.818 123 A HN 1.189 nan 8.150 nan 0.000 0.445 124 A N -0.344 121.933 122.820 -0.906 0.000 1.972 124 A HA -0.136 4.184 4.320 0.001 0.000 0.219 124 A C 1.971 179.096 177.584 -0.764 0.000 1.169 124 A CA 1.714 52.891 52.037 -1.433 0.000 0.635 124 A CB -0.362 18.132 19.000 -0.844 0.000 0.810 124 A HN 0.553 nan 8.150 nan 0.000 0.446 125 K N -1.000 119.107 120.400 -0.487 0.000 2.487 125 K HA 0.225 4.545 4.320 0.001 0.000 0.192 125 K C 0.874 177.344 176.600 -0.217 0.000 1.027 125 K CA 0.388 56.498 56.287 -0.295 0.000 1.054 125 K CB -0.141 32.211 32.500 -0.246 0.000 0.824 125 K HN 0.607 nan 8.250 nan 0.000 0.510 126 G N 2.857 111.511 108.800 -0.243 0.000 2.273 126 G HA2 -0.288 3.673 3.960 0.001 0.000 0.280 126 G HA3 -0.288 3.673 3.960 0.001 0.000 0.280 126 G C -0.085 174.749 174.900 -0.110 0.000 1.047 126 G CA 0.988 46.008 45.100 -0.132 0.000 0.869 126 G HN 0.419 nan 8.290 nan 0.000 0.502 127 M N -2.222 117.291 119.600 -0.146 0.000 2.531 127 M HA 0.791 5.271 4.480 0.001 0.000 0.286 127 M C -2.929 173.250 176.300 -0.202 0.000 1.232 127 M CA -2.582 52.629 55.300 -0.148 0.000 0.877 127 M CB 2.256 34.786 32.600 -0.116 0.000 1.726 127 M HN -0.088 nan 8.290 nan 0.000 0.463 128 P HA 0.088 nan 4.420 nan 0.000 0.272 128 P C 0.486 177.552 177.300 -0.390 0.000 1.230 128 P CA -0.487 62.366 63.100 -0.412 0.000 0.788 128 P CB 0.892 32.130 31.700 -0.769 0.000 0.949 129 L N 2.959 124.060 121.223 -0.204 0.000 2.013 129 L HA -0.245 4.095 4.340 0.001 0.000 0.212 129 L C 2.611 179.478 176.870 -0.006 0.000 1.073 129 L CA 2.025 56.844 54.840 -0.034 0.000 0.753 129 L CB -1.934 40.155 42.059 0.051 0.000 0.890 129 L HN 0.479 nan 8.230 nan 0.000 0.432 130 Y N -1.352 118.988 120.300 0.068 0.000 2.256 130 Y HA -0.187 4.363 4.550 0.000 0.000 0.288 130 Y C 2.415 178.424 175.900 0.182 0.000 1.155 130 Y CA 1.418 59.569 58.100 0.085 0.000 1.203 130 Y CB -1.133 37.327 38.460 -0.000 0.000 0.980 130 Y HN 0.412 nan 8.280 nan 0.000 0.530 131 E N -0.110 120.001 120.200 -0.149 0.000 2.072 131 E HA -0.273 4.077 4.350 0.001 0.000 0.191 131 E C 2.077 178.758 176.600 0.134 0.000 0.985 131 E CA 1.151 57.627 56.400 0.126 0.000 0.801 131 E CB -0.302 29.363 29.700 -0.060 0.000 0.750 131 E HN 0.665 nan 8.360 nan 0.000 0.452 132 H N 0.633 119.676 119.070 -0.044 0.000 2.353 132 H HA -0.076 4.480 4.556 0.001 0.000 0.300 132 H C 1.932 177.269 175.328 0.014 0.000 1.090 132 H CA 1.951 57.982 56.048 -0.028 0.000 1.327 132 H CB -0.223 29.502 29.762 -0.063 0.000 1.383 132 H HN 0.185 nan 8.280 nan 0.000 0.508 133 I N 0.048 120.599 120.570 -0.032 0.000 2.208 133 I HA -0.292 3.879 4.170 0.001 0.000 0.245 133 I C 2.689 178.785 176.117 -0.035 0.000 1.097 133 I CA 1.107 62.371 61.300 -0.059 0.000 1.363 133 I CB -0.529 37.507 38.000 0.060 0.000 1.051 133 I HN 0.424 nan 8.210 nan 0.000 0.413 134 A N 0.339 123.191 122.820 0.054 0.000 1.902 134 A HA -0.229 4.091 4.320 0.001 0.000 0.217 134 A C 2.223 179.775 177.584 -0.053 0.000 1.181 134 A CA 1.682 53.720 52.037 0.001 0.000 0.623 134 A CB -0.545 18.445 19.000 -0.015 0.000 0.818 134 A HN 0.450 nan 8.150 nan 0.000 0.443 135 E N -0.183 119.989 120.200 -0.046 0.000 2.051 135 E HA -0.142 4.208 4.350 0.001 0.000 0.192 135 E C 1.974 178.514 176.600 -0.100 0.000 0.991 135 E CA 1.132 57.498 56.400 -0.057 0.000 0.799 135 E CB -0.326 29.368 29.700 -0.010 0.000 0.748 135 E HN 0.631 nan 8.360 nan 0.000 0.449 136 L N 1.284 122.393 121.223 -0.190 0.000 2.127 136 L HA -0.190 4.150 4.340 0.001 0.000 0.211 136 L C 2.330 179.138 176.870 -0.103 0.000 1.089 136 L CA 0.845 55.576 54.840 -0.181 0.000 0.757 136 L CB -0.469 41.424 42.059 -0.277 0.000 0.899 136 L HN 0.220 nan 8.230 nan 0.000 0.434 137 N N 0.103 118.752 118.700 -0.086 0.000 2.515 137 N HA -0.092 4.648 4.740 0.001 0.000 0.185 137 N C 1.239 176.715 175.510 -0.055 0.000 1.109 137 N CA 0.688 53.703 53.050 -0.059 0.000 0.903 137 N CB 0.275 38.734 38.487 -0.047 0.000 0.969 137 N HN 0.413 nan 8.380 nan 0.000 0.450 138 G N 0.734 109.499 108.800 -0.058 0.000 2.153 138 G HA2 -0.254 3.707 3.960 0.001 0.000 0.252 138 G HA3 -0.254 3.707 3.960 0.001 0.000 0.252 138 G C 0.253 175.118 174.900 -0.057 0.000 0.994 138 G CA 0.887 45.956 45.100 -0.051 0.000 0.698 138 G HN 0.503 nan 8.290 nan 0.000 0.521 139 T N -1.274 113.237 114.554 -0.072 0.000 3.630 139 T HA 0.583 4.933 4.350 0.001 0.000 0.238 139 T C -2.166 172.453 174.700 -0.135 0.000 1.195 139 T CA -1.162 60.882 62.100 -0.093 0.000 1.433 139 T CB 2.270 71.083 68.868 -0.092 0.000 0.940 139 T HN 0.244 nan 8.240 nan 0.000 0.641 140 P HA 0.287 nan 4.420 nan 0.000 0.268 140 P C 1.184 178.368 177.300 -0.194 0.000 1.204 140 P CA 0.882 63.911 63.100 -0.117 0.000 0.768 140 P CB 0.551 32.218 31.700 -0.055 0.000 0.842 141 G N 1.678 110.286 108.800 -0.320 0.000 2.162 141 G HA2 -0.212 3.748 3.960 0.001 0.000 0.260 141 G HA3 -0.212 3.748 3.960 0.001 0.000 0.260 141 G C 0.064 174.563 174.900 -0.667 0.000 0.976 141 G CA -0.005 44.852 45.100 -0.404 0.000 0.655 141 G HN 0.540 nan 8.290 nan 0.000 0.533 142 K N 0.365 120.333 120.400 -0.721 0.000 2.264 142 K HA 0.639 4.960 4.320 0.001 0.000 0.277 142 K C -0.706 175.561 176.600 -0.556 0.000 1.067 142 K CA -0.312 55.693 56.287 -0.469 0.000 0.900 142 K CB 0.769 33.127 32.500 -0.237 0.000 1.124 142 K HN 0.356 nan 8.250 nan 0.000 0.469 143 Y N -0.906 119.404 120.300 0.017 0.000 2.581 143 Y HA 0.441 4.991 4.550 0.001 0.000 0.345 143 Y C 0.393 176.288 175.900 -0.008 0.000 1.036 143 Y CA -0.956 57.149 58.100 0.009 0.000 1.042 143 Y CB 2.159 40.624 38.460 0.008 0.000 1.289 143 Y HN 0.537 nan 8.280 nan 0.000 0.471 144 S N 1.195 116.992 115.700 0.162 0.000 2.579 144 S HA 0.723 5.193 4.470 0.001 0.000 0.272 144 S C -1.441 173.192 174.600 0.055 0.000 1.141 144 S CA -1.095 57.154 58.200 0.081 0.000 0.843 144 S CB 1.593 64.807 63.200 0.023 0.000 1.122 144 S HN 0.403 nan 8.310 nan 0.000 0.468 145 M N 2.858 122.498 119.600 0.066 0.000 2.144 145 M HA 0.446 4.926 4.480 0.001 0.000 0.356 145 M C -2.528 173.835 176.300 0.104 0.000 1.217 145 M CA -2.775 52.582 55.300 0.096 0.000 1.087 145 M CB 0.302 33.003 32.600 0.169 0.000 1.609 145 M HN 0.513 nan 8.290 nan 0.000 0.467 146 P HA 0.167 nan 4.420 nan 0.000 0.275 146 P C -0.457 176.886 177.300 0.072 0.000 1.228 146 P CA -0.386 62.723 63.100 0.015 0.000 0.786 146 P CB 0.749 32.452 31.700 0.004 0.000 0.927 147 V N 5.520 125.392 119.914 -0.071 0.000 2.415 147 V HA 0.131 4.251 4.120 0.001 0.000 0.267 147 V C -1.643 174.486 176.094 0.058 0.000 1.042 147 V CA -1.258 61.029 62.300 -0.021 0.000 1.000 147 V CB 0.274 31.986 31.823 -0.186 0.000 1.015 147 V HN 0.586 nan 8.190 nan 0.000 0.478 148 P HA 0.269 nan 4.420 nan 0.000 0.280 148 P C -0.677 176.662 177.300 0.066 0.000 1.244 148 P CA -0.475 62.694 63.100 0.116 0.000 0.784 148 P CB 0.923 32.760 31.700 0.227 0.000 0.913 149 M N 2.236 121.855 119.600 0.032 0.000 2.088 149 M HA 0.553 5.033 4.480 0.001 0.000 0.346 149 M C -0.568 175.752 176.300 0.032 0.000 1.111 149 M CA -0.331 54.983 55.300 0.023 0.000 1.017 149 M CB 1.079 33.680 32.600 0.003 0.000 1.568 149 M HN 0.080 nan 8.290 nan 0.000 0.445 150 M N 3.211 122.841 119.600 0.050 0.000 2.101 150 M HA 0.327 4.807 4.480 0.001 0.000 0.340 150 M C -0.406 175.938 176.300 0.074 0.000 1.057 150 M CA -0.491 54.848 55.300 0.064 0.000 0.984 150 M CB 1.426 34.039 32.600 0.021 0.000 1.560 150 M HN 0.824 nan 8.290 nan 0.000 0.435 151 N N 1.876 120.626 118.700 0.083 0.000 2.293 151 N HA -0.029 4.711 4.740 0.001 0.000 0.253 151 N C -0.009 175.578 175.510 0.129 0.000 1.248 151 N CA 0.673 53.792 53.050 0.115 0.000 0.845 151 N CB 0.655 39.221 38.487 0.131 0.000 1.073 151 N HN 0.720 nan 8.380 nan 0.000 0.464 152 I N 2.707 123.381 120.570 0.174 0.000 4.547 152 I HA 0.393 4.564 4.170 0.001 0.000 0.303 152 I C -1.000 175.276 176.117 0.264 0.000 1.188 152 I CA 0.213 61.644 61.300 0.219 0.000 1.320 152 I CB 0.546 38.674 38.000 0.213 0.000 1.495 152 I HN 0.443 nan 8.210 nan 0.000 0.462 153 I N 1.744 122.476 120.570 0.270 0.000 2.533 153 I HA 0.343 4.513 4.170 0.001 0.000 0.290 153 I C -1.127 175.179 176.117 0.315 0.000 1.056 153 I CA -0.422 61.050 61.300 0.286 0.000 1.057 153 I CB 1.525 39.662 38.000 0.227 0.000 1.240 153 I HN 0.123 nan 8.210 nan 0.000 0.423 154 N N 2.657 121.513 118.700 0.261 0.000 2.370 154 N HA 0.819 5.560 4.740 0.001 0.000 0.303 154 N C 0.054 175.702 175.510 0.230 0.000 1.103 154 N CA -0.436 52.756 53.050 0.237 0.000 0.848 154 N CB 2.614 41.228 38.487 0.212 0.000 1.235 154 N HN 0.820 nan 8.380 nan 0.000 0.496 155 G N -1.095 107.826 108.800 0.201 0.000 2.911 155 G HA2 0.648 4.609 3.960 0.001 0.000 0.299 155 G HA3 0.648 4.609 3.960 0.001 0.000 0.299 155 G C 0.156 175.138 174.900 0.136 0.000 1.283 155 G CA -0.157 45.052 45.100 0.182 0.000 0.805 155 G HN 0.788 nan 8.290 nan 0.000 0.548 156 G N -0.173 108.709 108.800 0.136 0.000 2.634 156 G HA2 -0.294 3.666 3.960 0.001 0.000 0.309 156 G HA3 -0.294 3.666 3.960 0.001 0.000 0.309 156 G C 0.961 175.921 174.900 0.099 0.000 1.265 156 G CA 0.920 46.090 45.100 0.118 0.000 0.998 156 G HN 0.736 nan 8.290 nan 0.000 0.551 157 E N 0.840 121.071 120.200 0.053 0.000 2.409 157 E HA -0.044 4.307 4.350 0.001 0.000 0.198 157 E C 1.700 178.458 176.600 0.263 0.000 1.024 157 E CA 1.054 57.520 56.400 0.109 0.000 0.861 157 E CB -0.214 29.528 29.700 0.070 0.000 0.788 157 E HN 0.772 nan 8.360 nan 0.000 0.521 158 H N -0.881 118.223 119.070 0.056 0.000 2.519 158 H HA 0.452 5.008 4.556 0.001 0.000 0.289 158 H C 0.439 175.808 175.328 0.069 0.000 1.040 158 H CA -0.209 55.871 56.048 0.054 0.000 1.165 158 H CB 0.658 30.449 29.762 0.049 0.000 1.462 158 H HN 0.024 nan 8.280 nan 0.000 0.555 159 A N 0.412 123.342 122.820 0.185 0.000 2.557 159 A HA 0.295 4.615 4.320 0.001 0.000 0.292 159 A C -1.431 176.220 177.584 0.111 0.000 1.139 159 A CA -0.722 51.398 52.037 0.139 0.000 0.665 159 A CB 1.432 20.521 19.000 0.148 0.000 1.285 159 A HN 0.170 nan 8.150 nan 0.000 0.433 160 D N 0.142 120.599 120.400 0.095 0.000 2.886 160 D HA 0.350 4.990 4.640 0.001 0.000 0.355 160 D C -0.436 175.910 176.300 0.076 0.000 1.274 160 D CA -0.153 53.895 54.000 0.079 0.000 0.836 160 D CB -0.281 40.558 40.800 0.066 0.000 1.109 160 D HN 0.605 nan 8.370 nan 0.000 0.488 161 N N -1.016 117.736 118.700 0.086 0.000 3.201 161 N HA 0.320 5.060 4.740 0.001 0.000 0.344 161 N C -0.303 175.256 175.510 0.082 0.000 1.465 161 N CA -0.789 52.309 53.050 0.081 0.000 0.731 161 N CB 0.101 38.642 38.487 0.089 0.000 1.677 161 N HN -0.095 nan 8.380 nan 0.000 0.631 162 N N -1.433 117.314 118.700 0.079 0.000 2.320 162 N HA 0.238 4.979 4.740 0.001 0.000 0.237 162 N C -0.981 174.587 175.510 0.097 0.000 1.129 162 N CA -0.284 52.813 53.050 0.078 0.000 0.854 162 N CB 0.601 39.125 38.487 0.062 0.000 1.083 162 N HN 0.152 nan 8.380 nan 0.000 0.504 163 V N 1.166 121.155 119.914 0.124 0.000 2.432 163 V HA 0.071 4.191 4.120 0.001 0.000 0.275 163 V C 0.614 176.811 176.094 0.173 0.000 1.043 163 V CA -0.307 62.096 62.300 0.172 0.000 0.925 163 V CB 1.509 33.467 31.823 0.226 0.000 0.985 163 V HN 0.238 nan 8.190 nan 0.000 0.466 164 D N 2.754 123.252 120.400 0.163 0.000 2.183 164 D HA 0.027 4.668 4.640 0.001 0.000 0.205 164 D C 0.895 177.358 176.300 0.271 0.000 0.962 164 D CA 0.757 54.849 54.000 0.153 0.000 0.849 164 D CB 0.258 41.015 40.800 -0.073 0.000 0.978 164 D HN 0.298 nan 8.370 nan 0.000 0.488 165 I N 2.205 122.909 120.570 0.224 0.000 2.683 165 I HA -0.087 4.084 4.170 0.001 0.000 0.286 165 I C 1.825 177.941 176.117 -0.002 0.000 1.175 165 I CA 0.505 61.858 61.300 0.088 0.000 1.429 165 I CB 0.789 38.661 38.000 -0.212 0.000 1.371 165 I HN 0.032 nan 8.210 nan 0.000 0.569 166 Q N 5.212 124.976 119.800 -0.060 0.000 2.079 166 Q HA -0.119 4.222 4.340 0.001 0.000 0.200 166 Q C -0.013 175.947 176.000 -0.067 0.000 0.974 166 Q CA 1.385 57.126 55.803 -0.103 0.000 0.840 166 Q CB 0.474 29.070 28.738 -0.237 0.000 0.898 166 Q HN 0.813 nan 8.270 nan 0.000 0.430 167 E N -1.823 118.280 120.200 -0.162 0.000 2.392 167 E HA 0.380 4.730 4.350 0.001 0.000 0.279 167 E C -1.445 174.980 176.600 -0.292 0.000 0.964 167 E CA -0.792 55.561 56.400 -0.079 0.000 0.777 167 E CB 0.784 30.518 29.700 0.057 0.000 1.249 167 E HN -0.025 nan 8.360 nan 0.000 0.449 168 F N 1.148 121.136 119.950 0.064 0.000 2.508 168 F HA 0.590 5.118 4.527 0.001 0.000 0.325 168 F C 0.153 175.983 175.800 0.050 0.000 1.090 168 F CA -0.714 57.309 58.000 0.039 0.000 0.945 168 F CB 2.083 41.093 39.000 0.017 0.000 1.156 168 F HN 0.293 nan 8.300 nan 0.000 0.463 169 M N 4.031 123.753 119.600 0.204 0.000 2.572 169 M HA 0.582 5.063 4.480 0.001 0.000 0.299 169 M C -0.963 175.404 176.300 0.112 0.000 1.205 169 M CA -0.832 54.547 55.300 0.132 0.000 0.876 169 M CB 2.987 35.632 32.600 0.076 0.000 1.728 169 M HN 0.490 nan 8.290 nan 0.000 0.458 170 I N -0.638 119.983 120.570 0.086 0.000 2.498 170 I HA 0.565 4.735 4.170 0.001 0.000 0.301 170 I C -1.148 174.990 176.117 0.035 0.000 0.984 170 I CA -0.689 60.646 61.300 0.059 0.000 1.204 170 I CB 1.504 39.536 38.000 0.053 0.000 1.362 170 I HN 0.663 nan 8.210 nan 0.000 0.471 171 Q N 5.407 125.222 119.800 0.025 0.000 2.320 171 Q HA 0.392 4.733 4.340 0.001 0.000 0.268 171 Q C -2.487 173.518 176.000 0.009 0.000 1.023 171 Q CA -1.767 54.049 55.803 0.021 0.000 0.744 171 Q CB 2.318 31.067 28.738 0.019 0.000 1.246 171 Q HN 0.477 nan 8.270 nan 0.000 0.462 172 P HA -0.048 nan 4.420 nan 0.000 0.230 172 P C 0.921 178.264 177.300 0.071 0.000 1.791 172 P CA 0.038 63.120 63.100 -0.030 0.000 1.020 172 P CB -0.115 31.526 31.700 -0.099 0.000 1.977 173 V N -0.509 119.437 119.914 0.053 0.000 2.626 173 V HA -0.051 4.069 4.120 0.001 0.000 0.252 173 V C 2.053 178.210 176.094 0.105 0.000 1.067 173 V CA 2.080 64.423 62.300 0.072 0.000 1.081 173 V CB -1.727 30.105 31.823 0.015 0.000 0.686 173 V HN 0.309 nan 8.190 nan 0.000 0.468 174 G N 0.052 108.886 108.800 0.057 0.000 2.650 174 G HA2 0.310 4.271 3.960 0.001 0.000 0.214 174 G HA3 0.310 4.271 3.960 0.001 0.000 0.214 174 G C 0.811 175.745 174.900 0.055 0.000 1.136 174 G CA 0.416 45.547 45.100 0.050 0.000 0.789 174 G HN 0.960 nan 8.290 nan 0.000 0.536 175 A N 0.179 123.026 122.820 0.046 0.000 2.466 175 A HA 0.480 4.801 4.320 0.001 0.000 0.238 175 A C 1.263 178.863 177.584 0.027 0.000 1.074 175 A CA 0.045 52.051 52.037 -0.051 0.000 0.774 175 A CB 0.573 19.420 19.000 -0.255 0.000 1.015 175 A HN 0.117 nan 8.150 nan 0.000 0.498 176 K N 0.087 120.452 120.400 -0.059 0.000 2.353 176 K HA 0.128 4.448 4.320 0.001 0.000 0.195 176 K C 0.384 176.954 176.600 -0.050 0.000 1.031 176 K CA 1.129 57.431 56.287 0.026 0.000 1.079 176 K CB 0.051 32.565 32.500 0.023 0.000 0.857 176 K HN 0.936 nan 8.250 nan 0.000 0.535 177 T N -4.185 110.173 114.554 -0.327 0.000 2.843 177 T HA 0.266 4.617 4.350 0.001 0.000 0.302 177 T C 0.843 175.084 174.700 -0.764 0.000 1.232 177 T CA -0.729 61.151 62.100 -0.368 0.000 1.009 177 T CB 1.688 70.450 68.868 -0.177 0.000 1.254 177 T HN -0.260 nan 8.240 nan 0.000 0.504 178 V N 0.934 120.538 119.914 -0.517 0.000 2.515 178 V HA -0.046 4.075 4.120 0.001 0.000 0.250 178 V C 2.589 178.529 176.094 -0.257 0.000 1.058 178 V CA 2.357 64.423 62.300 -0.391 0.000 1.064 178 V CB -0.627 31.162 31.823 -0.055 0.000 0.675 178 V HN 0.966 nan 8.190 nan 0.000 0.461 179 K N 0.835 121.120 120.400 -0.192 0.000 2.057 179 K HA -0.226 4.094 4.320 0.001 0.000 0.207 179 K C 2.111 178.619 176.600 -0.154 0.000 1.049 179 K CA 2.318 58.526 56.287 -0.132 0.000 0.931 179 K CB -0.516 31.931 32.500 -0.090 0.000 0.714 179 K HN 0.615 nan 8.250 nan 0.000 0.440 180 E N -0.686 119.397 120.200 -0.196 0.000 2.077 180 E HA -0.167 4.183 4.350 0.001 0.000 0.193 180 E C 1.742 178.213 176.600 -0.215 0.000 0.989 180 E CA 1.040 57.336 56.400 -0.173 0.000 0.800 180 E CB -0.202 29.397 29.700 -0.168 0.000 0.746 180 E HN 0.382 nan 8.360 nan 0.000 0.452 181 A N 1.056 123.686 122.820 -0.317 0.000 1.908 181 A HA -0.187 4.134 4.320 0.001 0.000 0.218 181 A C 2.143 179.594 177.584 -0.221 0.000 1.181 181 A CA 1.424 53.301 52.037 -0.267 0.000 0.627 181 A CB -0.634 18.197 19.000 -0.281 0.000 0.818 181 A HN 0.331 nan 8.150 nan 0.000 0.445 182 I N -1.086 119.350 120.570 -0.223 0.000 2.226 182 I HA -0.252 3.918 4.170 0.001 0.000 0.245 182 I C 2.708 178.706 176.117 -0.198 0.000 1.100 182 I CA 1.726 62.863 61.300 -0.272 0.000 1.374 182 I CB -0.295 37.572 38.000 -0.222 0.000 1.057 182 I HN 0.389 nan 8.210 nan 0.000 0.413 183 R N 1.085 121.512 120.500 -0.123 0.000 2.073 183 R HA -0.182 4.158 4.340 0.001 0.000 0.234 183 R C 2.363 178.655 176.300 -0.012 0.000 1.134 183 R CA 1.613 57.687 56.100 -0.043 0.000 0.952 183 R CB -0.176 30.119 30.300 -0.008 0.000 0.850 183 R HN 0.237 nan 8.270 nan 0.000 0.433 184 M N -0.263 119.284 119.600 -0.090 0.000 2.080 184 M HA -0.113 4.367 4.480 0.001 0.000 0.260 184 M C 2.358 178.602 176.300 -0.094 0.000 1.068 184 M CA 1.959 57.153 55.300 -0.177 0.000 1.109 184 M CB -0.598 31.710 32.600 -0.485 0.000 1.342 184 M HN 0.440 nan 8.290 nan 0.000 0.405 185 G N -0.542 108.176 108.800 -0.136 0.000 2.446 185 G HA2 -0.277 3.683 3.960 0.001 0.000 0.217 185 G HA3 -0.277 3.683 3.960 0.001 0.000 0.217 185 G C 1.602 176.477 174.900 -0.041 0.000 1.168 185 G CA 1.347 46.377 45.100 -0.117 0.000 0.771 185 G HN 0.476 nan 8.290 nan 0.000 0.551 186 S N 0.470 116.131 115.700 -0.064 0.000 2.365 186 S HA -0.166 4.304 4.470 0.001 0.000 0.225 186 S C 2.276 176.999 174.600 0.206 0.000 1.039 186 S CA 2.104 60.314 58.200 0.017 0.000 1.033 186 S CB -0.373 62.863 63.200 0.061 0.000 0.887 186 S HN 0.602 nan 8.310 nan 0.000 0.447 187 E N -0.038 120.315 120.200 0.254 0.000 2.077 187 E HA -0.090 4.260 4.350 0.001 0.000 0.193 187 E C 2.199 179.043 176.600 0.407 0.000 0.989 187 E CA 1.429 58.051 56.400 0.369 0.000 0.800 187 E CB -0.247 29.690 29.700 0.395 0.000 0.746 187 E HN 0.404 nan 8.360 nan 0.000 0.452 188 V N 1.172 121.279 119.914 0.321 0.000 2.343 188 V HA -0.251 3.869 4.120 0.001 0.000 0.247 188 V C 2.022 178.272 176.094 0.261 0.000 1.051 188 V CA 1.772 64.243 62.300 0.285 0.000 1.036 188 V CB -0.542 31.401 31.823 0.199 0.000 0.654 188 V HN 0.246 nan 8.190 nan 0.000 0.451 189 F N 1.125 121.109 119.950 0.056 0.000 2.091 189 F HA -0.267 4.260 4.527 -0.000 0.000 0.299 189 F C 2.330 178.156 175.800 0.043 0.000 1.103 189 F CA 2.380 60.393 58.000 0.022 0.000 1.228 189 F CB -0.468 38.421 39.000 -0.185 0.000 0.984 189 F HN 0.294 nan 8.300 nan 0.000 0.477 190 H N -2.303 116.850 119.070 0.138 0.000 2.363 190 H HA -0.088 4.469 4.556 0.002 0.000 0.301 190 H C 1.985 177.221 175.328 -0.154 0.000 1.074 190 H CA 1.814 57.825 56.048 -0.061 0.000 1.354 190 H CB -0.368 29.382 29.762 -0.021 0.000 1.397 190 H HN 0.376 nan 8.280 nan 0.000 0.516 191 H N -0.538 118.600 119.070 0.112 0.000 2.387 191 H HA -0.111 4.446 4.556 0.001 0.000 0.299 191 H C 2.002 177.304 175.328 -0.043 0.000 1.090 191 H CA 1.039 57.110 56.048 0.037 0.000 1.332 191 H CB 0.096 29.891 29.762 0.056 0.000 1.386 191 H HN 0.158 nan 8.280 nan 0.000 0.516 192 L N 0.506 121.746 121.223 0.029 0.000 2.046 192 L HA -0.092 4.248 4.340 0.001 0.000 0.208 192 L C 2.356 179.008 176.870 -0.364 0.000 1.077 192 L CA 1.685 56.451 54.840 -0.123 0.000 0.747 192 L CB -0.934 41.088 42.059 -0.061 0.000 0.896 192 L HN 0.258 nan 8.230 nan 0.000 0.432 193 A N -0.441 122.102 122.820 -0.461 0.000 1.883 193 A HA -0.273 4.048 4.320 0.001 0.000 0.217 193 A C 2.310 179.735 177.584 -0.265 0.000 1.186 193 A CA 2.181 53.915 52.037 -0.504 0.000 0.624 193 A CB -0.531 18.286 19.000 -0.304 0.000 0.822 193 A HN 0.532 nan 8.150 nan 0.000 0.444 194 K N -0.573 119.734 120.400 -0.155 0.000 2.057 194 K HA -0.065 4.256 4.320 0.001 0.000 0.207 194 K C 1.864 178.416 176.600 -0.080 0.000 1.049 194 K CA 1.393 57.626 56.287 -0.090 0.000 0.931 194 K CB -0.440 32.032 32.500 -0.046 0.000 0.714 194 K HN 0.289 nan 8.250 nan 0.000 0.440 195 V N 1.978 121.846 119.914 -0.077 0.000 2.343 195 V HA -0.237 3.883 4.120 0.001 0.000 0.247 195 V C 2.216 178.251 176.094 -0.100 0.000 1.051 195 V CA 1.641 63.901 62.300 -0.067 0.000 1.036 195 V CB -0.406 31.386 31.823 -0.051 0.000 0.654 195 V HN 0.272 nan 8.190 nan 0.000 0.451 196 L N -0.807 120.316 121.223 -0.167 0.000 2.056 196 L HA -0.160 4.181 4.340 0.001 0.000 0.207 196 L C 2.575 179.370 176.870 -0.124 0.000 1.078 196 L CA 1.549 56.287 54.840 -0.170 0.000 0.749 196 L CB -0.604 41.285 42.059 -0.284 0.000 0.901 196 L HN 0.253 nan 8.230 nan 0.000 0.433 197 K N 0.272 120.595 120.400 -0.128 0.000 2.032 197 K HA -0.197 4.123 4.320 0.001 0.000 0.209 197 K C 2.189 178.756 176.600 -0.055 0.000 1.048 197 K CA 1.596 57.834 56.287 -0.082 0.000 0.927 197 K CB -0.304 32.150 32.500 -0.076 0.000 0.712 197 K HN 0.291 nan 8.250 nan 0.000 0.441 198 A N 1.416 124.204 122.820 -0.052 0.000 2.019 198 A HA -0.173 4.147 4.320 0.001 0.000 0.219 198 A C 1.651 179.216 177.584 -0.031 0.000 1.164 198 A CA 1.439 53.455 52.037 -0.035 0.000 0.644 198 A CB -0.218 18.765 19.000 -0.029 0.000 0.805 198 A HN 0.218 nan 8.150 nan 0.000 0.449 199 K N -1.435 118.941 120.400 -0.040 0.000 2.459 199 K HA 0.198 4.519 4.320 0.001 0.000 0.193 199 K C 0.998 177.582 176.600 -0.026 0.000 1.030 199 K CA 0.457 56.725 56.287 -0.032 0.000 1.026 199 K CB -0.075 32.402 32.500 -0.038 0.000 0.809 199 K HN 0.646 nan 8.250 nan 0.000 0.504 200 G N 1.672 110.454 108.800 -0.029 0.000 2.147 200 G HA2 -0.281 3.679 3.960 0.001 0.000 0.244 200 G HA3 -0.281 3.679 3.960 0.001 0.000 0.244 200 G C -0.015 174.874 174.900 -0.020 0.000 1.005 200 G CA 0.082 45.170 45.100 -0.020 0.000 0.713 200 G HN 0.138 nan 8.290 nan 0.000 0.515 201 M N 0.043 119.623 119.600 -0.033 0.000 2.528 201 M HA 0.333 4.814 4.480 0.001 0.000 0.318 201 M C 0.596 176.877 176.300 -0.032 0.000 1.195 201 M CA -0.846 54.437 55.300 -0.029 0.000 1.000 201 M CB 0.996 33.572 32.600 -0.040 0.000 1.615 201 M HN 0.160 nan 8.290 nan 0.000 0.469 202 N N 0.963 119.659 118.700 -0.006 0.000 2.497 202 N HA 0.090 4.830 4.740 0.001 0.000 0.271 202 N C -0.036 175.486 175.510 0.019 0.000 1.142 202 N CA 0.344 53.403 53.050 0.015 0.000 0.965 202 N CB 1.028 39.540 38.487 0.041 0.000 1.077 202 N HN 0.761 nan 8.380 nan 0.000 0.462 203 T N -0.136 114.437 114.554 0.030 0.000 3.132 203 T HA 0.396 4.746 4.350 0.001 0.000 0.274 203 T C 0.657 175.501 174.700 0.240 0.000 1.011 203 T CA -0.564 61.583 62.100 0.078 0.000 0.899 203 T CB 0.111 68.933 68.868 -0.075 0.000 1.089 203 T HN 0.500 nan 8.240 nan 0.000 0.543 204 A N 1.778 124.697 122.820 0.165 0.000 2.406 204 A HA 0.634 4.955 4.320 0.001 0.000 0.243 204 A C 0.615 178.302 177.584 0.173 0.000 1.082 204 A CA -0.349 51.778 52.037 0.149 0.000 0.786 204 A CB 0.112 19.171 19.000 0.098 0.000 1.029 204 A HN 1.016 nan 8.150 nan 0.000 0.495 205 V N -0.108 119.877 119.914 0.119 0.000 2.850 205 V HA 0.891 5.011 4.120 0.001 0.000 0.315 205 V C 0.649 176.773 176.094 0.050 0.000 1.064 205 V CA -0.065 62.276 62.300 0.069 0.000 0.979 205 V CB 1.074 32.919 31.823 0.036 0.000 1.039 205 V HN 1.268 nan 8.190 nan 0.000 0.452 206 G N 0.889 109.709 108.800 0.034 0.000 2.543 206 G HA2 0.335 4.295 3.960 0.001 0.000 0.267 206 G HA3 0.335 4.295 3.960 0.001 0.000 0.267 206 G C 0.135 175.029 174.900 -0.010 0.000 1.406 206 G CA 0.049 45.160 45.100 0.018 0.000 1.048 206 G HN 0.743 nan 8.290 nan 0.000 0.548 207 D N -0.153 120.219 120.400 -0.046 0.000 2.149 207 D HA -0.067 4.573 4.640 0.001 0.000 0.198 207 D C 1.959 178.225 176.300 -0.056 0.000 0.990 207 D CA 1.188 55.145 54.000 -0.070 0.000 0.839 207 D CB 0.110 40.828 40.800 -0.136 0.000 0.948 207 D HN 0.516 nan 8.370 nan 0.000 0.460 208 E N -0.983 119.199 120.200 -0.029 0.000 2.463 208 E HA 0.347 4.697 4.350 0.001 0.000 0.193 208 E C 1.270 177.884 176.600 0.025 0.000 1.041 208 E CA 0.386 56.802 56.400 0.026 0.000 0.879 208 E CB 0.513 30.284 29.700 0.117 0.000 0.997 208 E HN 0.200 nan 8.360 nan 0.000 0.478 209 G N 0.066 108.861 108.800 -0.008 0.000 2.157 209 G HA2 -0.239 3.722 3.960 0.001 0.000 0.248 209 G HA3 -0.239 3.722 3.960 0.001 0.000 0.248 209 G C 0.579 175.440 174.900 -0.065 0.000 0.979 209 G CA -0.147 44.929 45.100 -0.040 0.000 0.650 209 G HN 0.561 nan 8.290 nan 0.000 0.529 210 G N -1.225 107.541 108.800 -0.056 0.000 2.642 210 G HA2 0.665 4.625 3.960 0.001 0.000 0.291 210 G HA3 0.665 4.625 3.960 0.001 0.000 0.291 210 G C -0.532 174.248 174.900 -0.200 0.000 1.345 210 G CA -1.017 43.997 45.100 -0.143 0.000 1.043 210 G HN 0.276 nan 8.290 nan 0.000 0.528 211 Y N -1.169 119.224 120.300 0.154 0.000 2.419 211 Y HA 0.568 5.118 4.550 0.000 0.000 0.328 211 Y C 0.603 176.562 175.900 0.098 0.000 1.162 211 Y CA -0.689 57.467 58.100 0.092 0.000 1.174 211 Y CB 2.319 40.799 38.460 0.034 0.000 1.228 211 Y HN 0.547 nan 8.280 nan 0.000 0.473 212 A N 3.141 126.110 122.820 0.248 0.000 3.297 212 A HA 0.422 4.743 4.320 0.001 0.000 0.304 212 A C -2.729 174.938 177.584 0.139 0.000 0.963 212 A CA -1.331 50.814 52.037 0.179 0.000 0.935 212 A CB -0.572 18.517 19.000 0.148 0.000 1.093 212 A HN 0.454 nan 8.150 nan 0.000 0.480 213 P HA 0.138 nan 4.420 nan 0.000 0.274 213 P C -0.476 176.861 177.300 0.061 0.000 1.256 213 P CA -0.392 62.748 63.100 0.067 0.000 0.795 213 P CB 0.692 32.405 31.700 0.022 0.000 1.038 214 N N 0.713 119.439 118.700 0.043 0.000 3.254 214 N HA 0.151 4.892 4.740 0.001 0.000 0.308 214 N C 0.025 175.556 175.510 0.035 0.000 1.281 214 N CA 0.140 53.215 53.050 0.043 0.000 1.212 214 N CB -0.980 37.528 38.487 0.035 0.000 1.478 214 N HN 0.334 nan 8.380 nan 0.000 0.548 215 L N -1.150 120.097 121.223 0.039 0.000 2.436 215 L HA 0.262 4.602 4.340 0.001 0.000 0.265 215 L C 1.766 178.661 176.870 0.041 0.000 1.168 215 L CA -0.281 54.576 54.840 0.029 0.000 0.815 215 L CB 0.707 42.776 42.059 0.018 0.000 1.109 215 L HN 0.215 nan 8.230 nan 0.000 0.462 216 G N -0.103 108.717 108.800 0.033 0.000 3.126 216 G HA2 0.209 4.170 3.960 0.001 0.000 0.224 216 G HA3 0.209 4.170 3.960 0.001 0.000 0.224 216 G C 0.200 175.132 174.900 0.054 0.000 1.142 216 G CA 0.617 45.742 45.100 0.042 0.000 0.759 216 G HN 0.622 nan 8.290 nan 0.000 0.550 217 S N -1.549 114.184 115.700 0.056 0.000 2.587 217 S HA 0.272 4.743 4.470 0.001 0.000 0.269 217 S C 0.370 175.019 174.600 0.081 0.000 1.154 217 S CA -0.716 57.531 58.200 0.078 0.000 0.824 217 S CB 0.937 64.183 63.200 0.076 0.000 1.118 217 S HN -0.097 nan 8.310 nan 0.000 0.462 218 N N 1.347 120.134 118.700 0.144 0.000 2.104 218 N HA -0.131 4.610 4.740 0.001 0.000 0.190 218 N C 2.039 177.544 175.510 -0.010 0.000 1.024 218 N CA 1.890 55.050 53.050 0.182 0.000 0.853 218 N CB -1.033 37.652 38.487 0.330 0.000 1.008 218 N HN 0.848 nan 8.380 nan 0.000 0.424 219 A N 1.149 123.980 122.820 0.018 0.000 1.940 219 A HA -0.183 4.137 4.320 0.001 0.000 0.219 219 A C 2.157 179.681 177.584 -0.099 0.000 1.176 219 A CA 1.499 53.517 52.037 -0.032 0.000 0.631 219 A CB -0.534 18.501 19.000 0.059 0.000 0.814 219 A HN 0.404 nan 8.150 nan 0.000 0.446 220 E N -0.365 119.794 120.200 -0.069 0.000 2.106 220 E HA -0.074 4.277 4.350 0.001 0.000 0.192 220 E C 2.165 178.662 176.600 -0.171 0.000 0.984 220 E CA 0.786 57.138 56.400 -0.079 0.000 0.806 220 E CB -0.200 29.481 29.700 -0.032 0.000 0.750 220 E HN 0.576 nan 8.360 nan 0.000 0.458 221 A N 0.854 123.515 122.820 -0.266 0.000 1.902 221 A HA -0.154 4.166 4.320 0.001 0.000 0.217 221 A C 2.134 179.353 177.584 -0.609 0.000 1.181 221 A CA 1.022 52.798 52.037 -0.435 0.000 0.623 221 A CB -0.589 18.030 19.000 -0.633 0.000 0.818 221 A HN 0.260 nan 8.150 nan 0.000 0.443 222 L N -0.802 119.959 121.223 -0.770 0.000 2.056 222 L HA -0.166 4.175 4.340 0.001 0.000 0.207 222 L C 3.088 179.607 176.870 -0.585 0.000 1.078 222 L CA 1.026 55.327 54.840 -0.898 0.000 0.749 222 L CB -0.484 40.744 42.059 -1.385 0.000 0.901 222 L HN 0.426 nan 8.230 nan 0.000 0.433 223 A N 0.024 122.651 122.820 -0.321 0.000 1.902 223 A HA -0.176 4.145 4.320 0.001 0.000 0.217 223 A C 2.341 179.891 177.584 -0.057 0.000 1.181 223 A CA 1.978 53.988 52.037 -0.045 0.000 0.623 223 A CB -0.967 18.044 19.000 0.019 0.000 0.818 223 A HN 0.326 nan 8.150 nan 0.000 0.443 224 V N -1.832 118.017 119.914 -0.108 0.000 2.515 224 V HA -0.172 3.948 4.120 0.001 0.000 0.250 224 V C 2.193 178.250 176.094 -0.063 0.000 1.058 224 V CA 1.877 64.131 62.300 -0.076 0.000 1.064 224 V CB -0.882 30.890 31.823 -0.084 0.000 0.675 224 V HN 0.469 nan 8.190 nan 0.000 0.461 225 I N 1.372 121.882 120.570 -0.100 0.000 2.252 225 I HA -0.121 4.050 4.170 0.001 0.000 0.245 225 I C 2.995 179.111 176.117 -0.002 0.000 1.102 225 I CA 1.598 62.870 61.300 -0.047 0.000 1.385 225 I CB -0.712 37.238 38.000 -0.083 0.000 1.064 225 I HN 0.367 nan 8.210 nan 0.000 0.414 226 A N 0.389 123.209 122.820 0.001 0.000 1.908 226 A HA -0.275 4.045 4.320 0.001 0.000 0.218 226 A C 2.215 179.827 177.584 0.046 0.000 1.181 226 A CA 2.099 54.177 52.037 0.069 0.000 0.627 226 A CB -0.552 18.548 19.000 0.167 0.000 0.818 226 A HN 0.386 nan 8.150 nan 0.000 0.445 227 E N 0.112 120.326 120.200 0.024 0.000 2.077 227 E HA -0.059 4.291 4.350 0.001 0.000 0.193 227 E C 2.063 178.666 176.600 0.006 0.000 0.989 227 E CA 1.533 57.938 56.400 0.009 0.000 0.800 227 E CB -0.469 29.230 29.700 -0.002 0.000 0.746 227 E HN 0.485 nan 8.360 nan 0.000 0.452 228 A N -0.122 122.711 122.820 0.021 0.000 1.902 228 A HA -0.124 4.197 4.320 0.001 0.000 0.217 228 A C 2.493 180.112 177.584 0.058 0.000 1.181 228 A CA 1.518 53.587 52.037 0.054 0.000 0.623 228 A CB -0.726 18.319 19.000 0.074 0.000 0.818 228 A HN 0.191 nan 8.150 nan 0.000 0.443 229 V N 0.224 120.181 119.914 0.071 0.000 2.332 229 V HA -0.288 3.833 4.120 0.001 0.000 0.248 229 V C 2.551 178.681 176.094 0.059 0.000 1.055 229 V CA 2.448 64.814 62.300 0.109 0.000 1.038 229 V CB -0.616 31.272 31.823 0.108 0.000 0.651 229 V HN 0.669 nan 8.190 nan 0.000 0.450 230 K N 0.030 120.435 120.400 0.009 0.000 2.026 230 K HA -0.177 4.143 4.320 0.001 0.000 0.208 230 K C 2.238 178.760 176.600 -0.131 0.000 1.048 230 K CA 1.513 57.776 56.287 -0.041 0.000 0.929 230 K CB -0.367 32.117 32.500 -0.027 0.000 0.713 230 K HN 0.424 nan 8.250 nan 0.000 0.439 231 A N 0.989 123.710 122.820 -0.165 0.000 1.948 231 A HA -0.155 4.165 4.320 0.001 0.000 0.220 231 A C 2.207 179.355 177.584 -0.728 0.000 1.177 231 A CA 2.028 53.860 52.037 -0.341 0.000 0.636 231 A CB -0.720 18.139 19.000 -0.235 0.000 0.815 231 A HN 0.481 nan 8.150 nan 0.000 0.449 232 A N -1.999 120.475 122.820 -0.577 0.000 2.206 232 A HA 0.389 4.709 4.320 0.001 0.000 0.211 232 A C 1.827 179.117 177.584 -0.490 0.000 1.158 232 A CA 1.279 53.043 52.037 -0.456 0.000 0.761 232 A CB -0.941 18.118 19.000 0.099 0.000 0.801 232 A HN 1.988 nan 8.150 nan 0.000 0.473 233 G N -2.541 106.012 108.800 -0.412 0.000 2.137 233 G HA2 -0.258 3.703 3.960 0.001 0.000 0.237 233 G HA3 -0.258 3.703 3.960 0.001 0.000 0.237 233 G C -0.175 174.425 174.900 -0.501 0.000 1.002 233 G CA 0.379 45.225 45.100 -0.423 0.000 0.702 233 G HN 0.419 nan 8.290 nan 0.000 0.515 234 Y N -0.390 119.888 120.300 -0.037 0.000 2.534 234 Y HA 0.639 5.189 4.550 0.000 0.000 0.329 234 Y C 0.604 176.498 175.900 -0.010 0.000 1.154 234 Y CA -0.293 57.798 58.100 -0.014 0.000 1.192 234 Y CB 1.164 39.624 38.460 -0.000 0.000 1.275 234 Y HN 0.370 nan 8.280 nan 0.000 0.491 235 E N 1.986 122.297 120.200 0.185 0.000 2.081 235 E HA 0.465 4.815 4.350 0.001 0.000 0.276 235 E C -1.029 175.625 176.600 0.089 0.000 0.950 235 E CA -1.017 55.441 56.400 0.097 0.000 0.776 235 E CB 0.896 30.635 29.700 0.066 0.000 1.094 235 E HN 0.621 nan 8.360 nan 0.000 0.402 236 L N 2.834 124.103 121.223 0.077 0.000 2.601 236 L HA 0.355 4.695 4.340 0.001 0.000 0.277 236 L C 1.739 178.639 176.870 0.051 0.000 1.219 236 L CA 2.427 57.309 54.840 0.070 0.000 0.915 236 L CB 0.057 42.164 42.059 0.079 0.000 1.160 236 L HN 1.111 nan 8.230 nan 0.000 0.494 237 G N 2.770 111.598 108.800 0.047 0.000 2.358 237 G HA2 -0.326 3.634 3.960 0.001 0.000 0.224 237 G HA3 -0.326 3.634 3.960 0.001 0.000 0.224 237 G C 1.204 176.119 174.900 0.026 0.000 1.073 237 G CA 0.447 45.566 45.100 0.032 0.000 0.635 237 G HN 0.666 nan 8.290 nan 0.000 0.509 238 K N 0.014 120.434 120.400 0.033 0.000 2.161 238 K HA 0.087 4.408 4.320 0.001 0.000 0.205 238 K C 1.642 178.264 176.600 0.037 0.000 1.035 238 K CA 0.973 57.279 56.287 0.032 0.000 0.970 238 K CB 0.051 32.573 32.500 0.036 0.000 0.866 238 K HN 0.224 nan 8.250 nan 0.000 0.461 239 D N 0.363 120.794 120.400 0.050 0.000 2.162 239 D HA 0.106 4.746 4.640 0.001 0.000 0.205 239 D C 0.461 176.751 176.300 -0.017 0.000 0.964 239 D CA 0.832 54.850 54.000 0.030 0.000 0.847 239 D CB 0.696 41.552 40.800 0.092 0.000 0.988 239 D HN 0.183 nan 8.370 nan 0.000 0.480 240 I N 0.739 121.314 120.570 0.008 0.000 2.534 240 I HA 0.134 4.304 4.170 0.001 0.000 0.288 240 I C -0.029 176.105 176.117 0.028 0.000 1.077 240 I CA -0.487 60.813 61.300 0.000 0.000 1.051 240 I CB 2.311 40.309 38.000 -0.005 0.000 1.234 240 I HN -0.176 nan 8.210 nan 0.000 0.425 241 T N 4.073 118.642 114.554 0.025 0.000 2.937 241 T HA 0.790 5.140 4.350 0.001 0.000 0.283 241 T C -0.439 174.288 174.700 0.045 0.000 1.012 241 T CA -0.865 61.257 62.100 0.036 0.000 0.997 241 T CB 1.728 70.609 68.868 0.022 0.000 1.136 241 T HN 0.328 nan 8.240 nan 0.000 0.551 242 L N 0.564 121.821 121.223 0.057 0.000 2.346 242 L HA 0.789 5.129 4.340 0.001 0.000 0.274 242 L C -0.101 176.806 176.870 0.062 0.000 1.007 242 L CA -1.286 53.599 54.840 0.075 0.000 0.818 242 L CB 1.874 43.992 42.059 0.098 0.000 1.284 242 L HN 1.003 nan 8.230 nan 0.000 0.424 243 A N 4.011 126.871 122.820 0.066 0.000 2.413 243 A HA 0.972 5.292 4.320 0.001 0.000 0.307 243 A C -0.706 176.892 177.584 0.024 0.000 1.087 243 A CA -0.618 51.438 52.037 0.032 0.000 0.750 243 A CB 2.065 21.073 19.000 0.015 0.000 1.296 243 A HN 0.766 nan 8.150 nan 0.000 0.423 244 M N 0.378 119.955 119.600 -0.039 0.000 2.593 244 M HA 0.733 5.214 4.480 0.001 0.000 0.290 244 M C -1.832 174.389 176.300 -0.131 0.000 1.244 244 M CA -0.658 54.548 55.300 -0.156 0.000 0.857 244 M CB 2.294 34.740 32.600 -0.258 0.000 1.738 244 M HN 0.490 nan 8.290 nan 0.000 0.461 245 D N 0.948 121.244 120.400 -0.173 0.000 2.471 245 D HA 0.433 5.073 4.640 0.001 0.000 0.245 245 D C -0.122 176.103 176.300 -0.125 0.000 1.116 245 D CA -0.528 53.406 54.000 -0.110 0.000 0.853 245 D CB 1.718 42.473 40.800 -0.075 0.000 1.123 245 D HN 0.762 nan 8.370 nan 0.000 0.540 246 C N 3.184 122.453 119.300 -0.051 0.000 2.467 246 C HA 0.320 4.781 4.460 0.001 0.000 0.279 246 C C 1.561 176.512 174.990 -0.066 0.000 1.347 246 C CA 0.526 59.574 59.018 0.051 0.000 1.748 246 C CB -1.361 26.504 27.740 0.208 0.000 1.977 246 C HN 0.910 nan 8.230 nan 0.000 0.501 247 A N 0.407 123.143 122.820 -0.139 0.000 2.511 247 A HA -0.106 4.214 4.320 0.001 0.000 0.297 247 A C 1.365 178.671 177.584 -0.463 0.000 1.476 247 A CA 0.928 52.827 52.037 -0.231 0.000 0.757 247 A CB -1.445 17.412 19.000 -0.238 0.000 1.072 247 A HN 1.044 nan 8.150 nan 0.000 0.413 248 A N 0.531 123.083 122.820 -0.446 0.000 2.121 248 A HA 0.120 4.441 4.320 0.001 0.000 0.218 248 A C 2.426 179.663 177.584 -0.579 0.000 1.154 248 A CA 1.947 53.522 52.037 -0.769 0.000 0.679 248 A CB -0.853 17.956 19.000 -0.319 0.000 0.795 248 A HN 2.204 nan 8.150 nan 0.000 0.458 249 S N 0.264 115.772 115.700 -0.320 0.000 2.419 249 S HA -0.189 4.281 4.470 0.001 0.000 0.235 249 S C 1.381 175.866 174.600 -0.192 0.000 1.019 249 S CA 1.383 59.482 58.200 -0.168 0.000 0.982 249 S CB -0.368 62.781 63.200 -0.086 0.000 0.789 249 S HN 0.595 nan 8.310 nan 0.000 0.490 250 E N 1.261 121.240 120.200 -0.368 0.000 2.347 250 E HA -0.008 4.343 4.350 0.001 0.000 0.196 250 E C 1.045 177.560 176.600 -0.141 0.000 1.008 250 E CA 0.781 57.035 56.400 -0.244 0.000 0.852 250 E CB -0.319 29.252 29.700 -0.215 0.000 0.783 250 E HN 1.000 nan 8.360 nan 0.000 0.505 251 F N -2.348 117.611 119.950 0.015 0.000 2.698 251 F HA 0.289 4.816 4.527 0.001 0.000 0.304 251 F C 0.256 176.049 175.800 -0.011 0.000 1.108 251 F CA -1.229 56.768 58.000 -0.006 0.000 1.263 251 F CB -0.263 38.711 39.000 -0.042 0.000 1.013 251 F HN -0.265 nan 8.300 nan 0.000 0.532 252 Y N 3.911 124.128 120.300 -0.138 0.000 2.393 252 Y HA 0.494 5.044 4.550 0.001 0.000 0.338 252 Y C -0.207 175.564 175.900 -0.215 0.000 1.029 252 Y CA -1.242 56.649 58.100 -0.349 0.000 1.239 252 Y CB 0.405 38.648 38.460 -0.363 0.000 1.170 252 Y HN 0.203 nan 8.280 nan 0.000 0.515 253 K N 5.013 125.162 120.400 -0.419 0.000 2.565 253 K HA 0.218 4.539 4.320 0.001 0.000 0.251 253 K C -1.114 175.240 176.600 -0.411 0.000 0.956 253 K CA -0.458 55.615 56.287 -0.356 0.000 0.809 253 K CB 0.949 33.352 32.500 -0.162 0.000 1.267 253 K HN 0.689 nan 8.250 nan 0.000 0.438 254 D N 3.162 123.320 120.400 -0.402 0.000 2.772 254 D HA -0.189 4.452 4.640 0.001 0.000 0.233 254 D C 0.596 176.686 176.300 -0.349 0.000 1.143 254 D CA 1.901 55.718 54.000 -0.305 0.000 0.700 254 D CB -1.071 39.621 40.800 -0.181 0.000 1.076 254 D HN 1.127 nan 8.370 nan 0.000 0.430 255 G N -1.873 106.545 108.800 -0.638 0.000 2.162 255 G HA2 -0.142 3.818 3.960 0.001 0.000 0.260 255 G HA3 -0.142 3.818 3.960 0.001 0.000 0.260 255 G C 0.387 175.142 174.900 -0.240 0.000 0.976 255 G CA 1.512 46.337 45.100 -0.458 0.000 0.655 255 G HN 1.008 nan 8.290 nan 0.000 0.533 256 K N -0.899 119.285 120.400 -0.360 0.000 2.350 256 K HA 0.846 5.166 4.320 0.001 0.000 0.241 256 K C -0.774 175.666 176.600 -0.266 0.000 0.994 256 K CA -0.768 55.435 56.287 -0.139 0.000 0.839 256 K CB 1.049 33.528 32.500 -0.036 0.000 1.244 256 K HN 0.582 nan 8.250 nan 0.000 0.443 257 Y N 0.530 120.930 120.300 0.167 0.000 2.417 257 Y HA 0.431 4.981 4.550 0.001 0.000 0.336 257 Y C -0.098 175.847 175.900 0.074 0.000 0.961 257 Y CA -1.004 57.155 58.100 0.099 0.000 1.215 257 Y CB 1.461 39.788 38.460 -0.221 0.000 1.120 257 Y HN 0.232 nan 8.280 nan 0.000 0.499 258 V N 5.895 125.895 119.914 0.143 0.000 2.350 258 V HA 0.258 4.378 4.120 0.001 0.000 0.276 258 V C -0.402 175.667 176.094 -0.042 0.000 1.028 258 V CA -0.670 61.672 62.300 0.070 0.000 0.860 258 V CB 0.949 32.795 31.823 0.037 0.000 0.990 258 V HN 0.473 nan 8.190 nan 0.000 0.453 259 L N 4.713 125.878 121.223 -0.096 0.000 2.277 259 L HA 0.521 4.862 4.340 0.001 0.000 0.284 259 L C 1.293 178.117 176.870 -0.076 0.000 1.028 259 L CA 0.367 55.056 54.840 -0.253 0.000 0.835 259 L CB 1.147 42.954 42.059 -0.419 0.000 1.215 259 L HN 0.706 nan 8.230 nan 0.000 0.425 260 A N 3.325 126.120 122.820 -0.041 0.000 1.859 260 A HA -0.140 4.181 4.320 0.001 0.000 0.217 260 A C 1.954 179.546 177.584 0.013 0.000 1.198 260 A CA 1.810 53.850 52.037 0.005 0.000 0.629 260 A CB -1.083 17.935 19.000 0.030 0.000 0.830 260 A HN 0.801 nan 8.150 nan 0.000 0.446 261 G N -1.287 107.522 108.800 0.015 0.000 2.916 261 G HA2 0.155 4.116 3.960 0.001 0.000 0.205 261 G HA3 0.155 4.116 3.960 0.001 0.000 0.205 261 G C 0.514 175.447 174.900 0.056 0.000 1.163 261 G CA 0.386 45.512 45.100 0.042 0.000 0.821 261 G HN 0.476 nan 8.290 nan 0.000 0.515 262 E N -0.045 120.181 120.200 0.042 0.000 3.157 262 E HA 0.241 4.592 4.350 0.001 0.000 0.203 262 E C 1.125 177.768 176.600 0.071 0.000 0.982 262 E CA 0.065 56.517 56.400 0.087 0.000 1.217 262 E CB 0.421 30.180 29.700 0.099 0.000 1.123 262 E HN 0.309 nan 8.360 nan 0.000 0.457 263 G N 1.144 109.971 108.800 0.044 0.000 2.176 263 G HA2 -0.464 3.497 3.960 0.001 0.000 0.252 263 G HA3 -0.464 3.497 3.960 0.001 0.000 0.252 263 G C 0.671 175.574 174.900 0.004 0.000 1.024 263 G CA 0.993 46.107 45.100 0.024 0.000 0.755 263 G HN 0.731 nan 8.290 nan 0.000 0.507 264 N N -2.911 115.792 118.700 0.006 0.000 2.708 264 N HA 0.258 4.998 4.740 0.001 0.000 0.249 264 N C 1.124 176.618 175.510 -0.028 0.000 1.097 264 N CA 2.698 55.745 53.050 -0.006 0.000 0.710 264 N CB -2.205 36.279 38.487 -0.004 0.000 1.032 264 N HN 2.577 nan 8.380 nan 0.000 0.551 265 K N -0.543 119.829 120.400 -0.045 0.000 2.295 265 K HA 0.851 5.171 4.320 0.001 0.000 0.270 265 K C 0.743 177.251 176.600 -0.153 0.000 1.011 265 K CA 0.280 56.466 56.287 -0.169 0.000 0.953 265 K CB 0.866 33.159 32.500 -0.345 0.000 0.956 265 K HN 2.064 nan 8.250 nan 0.000 0.477 266 A N 2.872 125.572 122.820 -0.199 0.000 2.540 266 A HA 0.646 4.966 4.320 0.001 0.000 0.340 266 A C -0.727 176.824 177.584 -0.055 0.000 1.424 266 A CA -0.620 51.382 52.037 -0.058 0.000 0.940 266 A CB -0.580 18.393 19.000 -0.045 0.000 1.149 266 A HN 0.620 nan 8.150 nan 0.000 0.505 267 F N 1.854 121.836 119.950 0.054 0.000 2.443 267 F HA 0.322 4.849 4.527 0.001 0.000 0.353 267 F C 1.759 177.685 175.800 0.211 0.000 1.101 267 F CA 0.260 58.343 58.000 0.139 0.000 1.226 267 F CB 1.063 40.187 39.000 0.207 0.000 1.140 267 F HN 0.607 nan 8.300 nan 0.000 0.557 268 T N -0.974 113.788 114.554 0.347 0.000 2.748 268 T HA 0.053 4.404 4.350 0.001 0.000 0.304 268 T C 1.258 176.208 174.700 0.417 0.000 1.041 268 T CA -0.511 61.774 62.100 0.309 0.000 1.033 268 T CB 0.880 69.854 68.868 0.177 0.000 0.995 268 T HN 0.579 nan 8.240 nan 0.000 0.536 269 S N 0.855 116.776 115.700 0.368 0.000 2.370 269 S HA -0.140 4.331 4.470 0.001 0.000 0.226 269 S C 2.017 176.716 174.600 0.166 0.000 1.033 269 S CA 1.705 60.078 58.200 0.288 0.000 1.011 269 S CB -0.559 62.772 63.200 0.219 0.000 0.852 269 S HN 0.833 nan 8.310 nan 0.000 0.457 270 E N 1.243 121.499 120.200 0.092 0.000 2.047 270 E HA -0.104 4.247 4.350 0.001 0.000 0.191 270 E C 2.113 178.898 176.600 0.309 0.000 0.987 270 E CA 1.094 57.533 56.400 0.064 0.000 0.799 270 E CB -0.222 29.349 29.700 -0.216 0.000 0.752 270 E HN 0.557 nan 8.360 nan 0.000 0.449 271 E N -0.360 120.045 120.200 0.342 0.000 2.118 271 E HA -0.186 4.164 4.350 0.001 0.000 0.195 271 E C 1.727 178.628 176.600 0.501 0.000 0.992 271 E CA 0.833 57.511 56.400 0.464 0.000 0.804 271 E CB -0.181 29.788 29.700 0.448 0.000 0.741 271 E HN 0.180 nan 8.360 nan 0.000 0.458 272 F N 1.413 121.486 119.950 0.204 0.000 2.186 272 F HA -0.162 4.366 4.527 0.001 0.000 0.299 272 F C 2.302 178.073 175.800 -0.049 0.000 1.090 272 F CA 1.364 59.308 58.000 -0.094 0.000 1.307 272 F CB -0.467 38.342 39.000 -0.318 0.000 1.019 272 F HN -0.119 nan 8.300 nan 0.000 0.489 273 T N -0.486 114.006 114.554 -0.102 0.000 2.665 273 T HA -0.233 4.117 4.350 0.001 0.000 0.268 273 T C 1.828 176.358 174.700 -0.282 0.000 1.035 273 T CA 1.917 63.866 62.100 -0.252 0.000 1.151 273 T CB -0.468 68.296 68.868 -0.172 0.000 0.862 273 T HN 0.382 nan 8.240 nan 0.000 0.438 274 H N -0.502 118.604 119.070 0.060 0.000 2.428 274 H HA 0.045 4.602 4.556 0.001 0.000 0.296 274 H C 2.101 177.441 175.328 0.020 0.000 1.062 274 H CA 0.907 56.988 56.048 0.055 0.000 1.350 274 H CB -0.580 29.261 29.762 0.132 0.000 1.403 274 H HN 0.397 nan 8.280 nan 0.000 0.533 275 F N 1.820 121.743 119.950 -0.044 0.000 2.095 275 F HA -0.212 4.316 4.527 0.001 0.000 0.298 275 F C 2.231 177.864 175.800 -0.278 0.000 1.104 275 F CA 1.162 59.062 58.000 -0.167 0.000 1.232 275 F CB -0.565 38.185 39.000 -0.418 0.000 0.987 275 F HN -0.035 nan 8.300 nan 0.000 0.475 276 L N 0.128 121.099 121.223 -0.420 0.000 2.056 276 L HA -0.201 4.139 4.340 0.001 0.000 0.207 276 L C 2.565 179.259 176.870 -0.294 0.000 1.078 276 L CA 1.862 56.436 54.840 -0.443 0.000 0.749 276 L CB -0.950 40.843 42.059 -0.443 0.000 0.901 276 L HN 0.270 nan 8.230 nan 0.000 0.433 277 E N 0.460 120.536 120.200 -0.207 0.000 2.058 277 E HA -0.312 4.039 4.350 0.001 0.000 0.194 277 E C 2.041 178.579 176.600 -0.104 0.000 0.997 277 E CA 1.658 57.987 56.400 -0.119 0.000 0.801 277 E CB 0.092 29.769 29.700 -0.037 0.000 0.746 277 E HN 0.302 nan 8.360 nan 0.000 0.450 278 E N 0.564 120.694 120.200 -0.116 0.000 2.085 278 E HA -0.155 4.195 4.350 0.001 0.000 0.194 278 E C 2.127 178.639 176.600 -0.146 0.000 0.994 278 E CA 0.994 57.325 56.400 -0.115 0.000 0.801 278 E CB -0.252 29.388 29.700 -0.100 0.000 0.743 278 E HN 0.341 nan 8.360 nan 0.000 0.453 279 L N 0.118 121.195 121.223 -0.243 0.000 2.079 279 L HA -0.193 4.147 4.340 0.001 0.000 0.210 279 L C 2.497 179.350 176.870 -0.028 0.000 1.081 279 L CA 1.785 56.535 54.840 -0.150 0.000 0.752 279 L CB -0.940 40.975 42.059 -0.239 0.000 0.896 279 L HN 0.337 nan 8.230 nan 0.000 0.433 280 T N -3.907 110.608 114.554 -0.065 0.000 3.072 280 T HA -0.059 4.292 4.350 0.001 0.000 0.266 280 T C 1.734 176.418 174.700 -0.026 0.000 1.127 280 T CA 0.398 62.481 62.100 -0.028 0.000 1.107 280 T CB -0.001 68.835 68.868 -0.053 0.000 0.910 280 T HN 0.125 nan 8.240 nan 0.000 0.513 281 K N 0.670 121.044 120.400 -0.044 0.000 2.262 281 K HA 0.182 4.502 4.320 0.001 0.000 0.200 281 K C 2.845 179.398 176.600 -0.079 0.000 1.049 281 K CA 1.239 57.495 56.287 -0.053 0.000 0.979 281 K CB -0.699 31.770 32.500 -0.052 0.000 0.773 281 K HN 0.674 nan 8.250 nan 0.000 0.474 282 Q N 0.108 119.858 119.800 -0.084 0.000 2.269 282 Q HA 0.048 4.388 4.340 0.001 0.000 0.201 282 Q C 0.091 175.834 176.000 -0.428 0.000 0.946 282 Q CA 1.033 56.712 55.803 -0.208 0.000 0.877 282 Q CB -0.185 28.481 28.738 -0.119 0.000 0.963 282 Q HN 0.344 nan 8.270 nan 0.000 0.472 283 Y N -1.282 118.991 120.300 -0.045 0.000 2.553 283 Y HA 0.441 4.991 4.550 0.001 0.000 0.347 283 Y C -2.271 173.615 175.900 -0.023 0.000 1.019 283 Y CA -2.709 55.373 58.100 -0.030 0.000 1.032 283 Y CB 2.687 41.131 38.460 -0.026 0.000 1.284 283 Y HN -0.057 nan 8.280 nan 0.000 0.466 284 P HA 0.177 nan 4.420 nan 0.000 0.226 284 P C -0.514 176.833 177.300 0.080 0.000 1.783 284 P CA 0.451 63.598 63.100 0.078 0.000 0.980 284 P CB -0.612 31.124 31.700 0.059 0.000 1.967 285 I N 1.647 122.268 120.570 0.084 0.000 2.436 285 I HA -0.015 4.156 4.170 0.001 0.000 0.289 285 I C 1.693 177.820 176.117 0.016 0.000 1.083 285 I CA -0.086 61.248 61.300 0.056 0.000 1.372 285 I CB 1.186 39.220 38.000 0.056 0.000 1.408 285 I HN 0.016 nan 8.210 nan 0.000 0.516 286 V N 1.562 121.480 119.914 0.007 0.000 3.477 286 V HA 0.325 4.446 4.120 0.001 0.000 0.297 286 V C 0.391 176.469 176.094 -0.027 0.000 1.433 286 V CA -0.056 62.235 62.300 -0.014 0.000 1.052 286 V CB 0.387 32.202 31.823 -0.013 0.000 0.895 286 V HN 0.627 nan 8.190 nan 0.000 0.438 287 S N 0.294 115.980 115.700 -0.022 0.000 2.572 287 S HA 0.793 5.264 4.470 0.001 0.000 0.274 287 S C -1.241 173.339 174.600 -0.033 0.000 1.150 287 S CA -0.479 57.702 58.200 -0.032 0.000 0.944 287 S CB 1.610 64.794 63.200 -0.026 0.000 1.071 287 S HN 0.356 nan 8.310 nan 0.000 0.479 288 I N 3.542 124.088 120.570 -0.040 0.000 2.468 288 I HA 0.399 4.570 4.170 0.001 0.000 0.285 288 I C -0.235 175.868 176.117 -0.023 0.000 1.039 288 I CA -0.475 60.800 61.300 -0.042 0.000 1.074 288 I CB 1.894 39.859 38.000 -0.057 0.000 1.228 288 I HN 0.616 nan 8.210 nan 0.000 0.436 289 E N 6.025 126.210 120.200 -0.024 0.000 2.216 289 E HA 0.142 4.492 4.350 0.001 0.000 0.279 289 E C -0.717 175.888 176.600 0.007 0.000 0.997 289 E CA -0.425 55.968 56.400 -0.012 0.000 0.817 289 E CB 0.829 30.516 29.700 -0.021 0.000 1.096 289 E HN 0.495 nan 8.360 nan 0.000 0.393 290 D N 3.192 123.616 120.400 0.040 0.000 2.740 290 D HA -0.169 4.472 4.640 0.001 0.000 0.231 290 D C 0.716 177.060 176.300 0.073 0.000 1.194 290 D CA 1.067 55.125 54.000 0.097 0.000 0.673 290 D CB -1.057 39.745 40.800 0.003 0.000 0.995 290 D HN 0.739 nan 8.370 nan 0.000 0.411 291 G N -0.981 107.872 108.800 0.087 0.000 2.598 291 G HA2 0.229 4.190 3.960 0.001 0.000 0.215 291 G HA3 0.229 4.190 3.960 0.001 0.000 0.215 291 G C 0.752 175.539 174.900 -0.189 0.000 1.131 291 G CA 0.343 45.437 45.100 -0.010 0.000 0.785 291 G HN 0.400 nan 8.290 nan 0.000 0.539 292 L N -1.690 119.234 121.223 -0.498 0.000 2.397 292 L HA 0.380 4.720 4.340 0.001 0.000 0.251 292 L C -0.984 175.703 176.870 -0.304 0.000 1.064 292 L CA -1.248 53.180 54.840 -0.686 0.000 0.859 292 L CB 1.934 43.329 42.059 -1.107 0.000 1.468 292 L HN -0.132 nan 8.230 nan 0.000 0.411 293 D N -0.231 120.044 120.400 -0.209 0.000 2.399 293 D HA 0.016 4.657 4.640 0.001 0.000 0.241 293 D C 0.887 177.237 176.300 0.082 0.000 1.133 293 D CA 0.089 53.974 54.000 -0.191 0.000 0.890 293 D CB 1.136 41.502 40.800 -0.723 0.000 1.201 293 D HN 0.621 nan 8.370 nan 0.000 0.432 294 E N 0.638 120.913 120.200 0.125 0.000 2.209 294 E HA -0.226 4.124 4.350 0.001 0.000 0.196 294 E C 1.484 178.304 176.600 0.368 0.000 0.993 294 E CA 1.637 58.167 56.400 0.217 0.000 0.819 294 E CB -0.422 29.348 29.700 0.116 0.000 0.745 294 E HN 0.286 nan 8.360 nan 0.000 0.477 295 S N -0.553 115.296 115.700 0.248 0.000 2.527 295 S HA -0.059 4.411 4.470 0.001 0.000 0.222 295 S C 0.838 175.651 174.600 0.355 0.000 0.985 295 S CA 0.409 58.761 58.200 0.253 0.000 0.921 295 S CB -0.134 63.169 63.200 0.172 0.000 0.772 295 S HN 0.175 nan 8.310 nan 0.000 0.529 296 D N 0.552 121.155 120.400 0.338 0.000 2.741 296 D HA 0.209 4.850 4.640 0.001 0.000 0.233 296 D C -0.125 176.442 176.300 0.445 0.000 1.160 296 D CA -0.665 53.501 54.000 0.277 0.000 1.003 296 D CB -0.532 40.281 40.800 0.022 0.000 1.064 296 D HN 0.328 nan 8.370 nan 0.000 0.503 297 W N 0.688 122.103 121.300 0.193 0.000 2.418 297 W HA -0.032 4.629 4.660 0.001 0.000 0.292 297 W C 1.746 178.381 176.519 0.194 0.000 1.213 297 W CA 0.232 57.709 57.345 0.220 0.000 1.283 297 W CB -0.200 29.347 29.460 0.146 0.000 1.119 297 W HN 0.237 nan 8.180 nan 0.000 0.542 298 D N -0.828 119.786 120.400 0.357 0.000 2.123 298 D HA -0.143 4.497 4.640 0.001 0.000 0.196 298 D C 2.428 178.852 176.300 0.206 0.000 0.992 298 D CA 1.986 56.131 54.000 0.242 0.000 0.833 298 D CB -1.065 39.844 40.800 0.181 0.000 0.954 298 D HN 0.200 nan 8.370 nan 0.000 0.455 299 G N -0.371 108.533 108.800 0.173 0.000 2.418 299 G HA2 -0.249 3.711 3.960 0.001 0.000 0.217 299 G HA3 -0.249 3.711 3.960 0.001 0.000 0.217 299 G C 1.454 176.385 174.900 0.051 0.000 1.158 299 G CA 0.166 45.319 45.100 0.088 0.000 0.771 299 G HN 0.170 nan 8.290 nan 0.000 0.545 300 F N 1.852 121.822 119.950 0.034 0.000 2.186 300 F HA 0.087 4.615 4.527 0.001 0.000 0.299 300 F C 2.981 178.760 175.800 -0.035 0.000 1.090 300 F CA 0.704 58.661 58.000 -0.072 0.000 1.307 300 F CB -0.352 38.497 39.000 -0.252 0.000 1.019 300 F HN 0.241 nan 8.300 nan 0.000 0.489 301 A N -0.854 122.097 122.820 0.219 0.000 1.883 301 A HA -0.292 4.029 4.320 0.001 0.000 0.217 301 A C 2.102 179.781 177.584 0.157 0.000 1.186 301 A CA 1.831 53.969 52.037 0.168 0.000 0.624 301 A CB -1.508 17.604 19.000 0.187 0.000 0.822 301 A HN 0.480 nan 8.150 nan 0.000 0.444 302 Y N 0.134 120.464 120.300 0.049 0.000 2.145 302 Y HA -0.236 4.314 4.550 0.001 0.000 0.286 302 Y C 2.614 178.495 175.900 -0.031 0.000 1.145 302 Y CA 2.351 60.461 58.100 0.016 0.000 1.148 302 Y CB -0.471 38.000 38.460 0.019 0.000 0.981 302 Y HN 0.485 nan 8.280 nan 0.000 0.507 303 Q N -0.776 119.029 119.800 0.008 0.000 2.135 303 Q HA -0.183 4.158 4.340 0.001 0.000 0.204 303 Q C 1.882 177.807 176.000 -0.126 0.000 0.981 303 Q CA 2.324 58.051 55.803 -0.126 0.000 0.856 303 Q CB -0.129 28.544 28.738 -0.107 0.000 0.902 303 Q HN 0.485 nan 8.270 nan 0.000 0.425 304 T N 0.620 115.150 114.554 -0.040 0.000 2.821 304 T HA -0.078 4.273 4.350 0.001 0.000 0.267 304 T C 1.522 176.167 174.700 -0.092 0.000 1.046 304 T CA 1.209 63.279 62.100 -0.051 0.000 1.139 304 T CB -0.029 68.832 68.868 -0.011 0.000 0.871 304 T HN 0.287 nan 8.240 nan 0.000 0.454 305 K N 0.601 120.936 120.400 -0.108 0.000 2.057 305 K HA -0.023 4.297 4.320 0.001 0.000 0.207 305 K C 2.331 178.821 176.600 -0.183 0.000 1.049 305 K CA 0.956 57.169 56.287 -0.124 0.000 0.931 305 K CB -0.363 32.075 32.500 -0.102 0.000 0.714 305 K HN 0.165 nan 8.250 nan 0.000 0.440 306 V N 0.929 120.658 119.914 -0.308 0.000 2.379 306 V HA -0.176 3.944 4.120 0.001 0.000 0.245 306 V C 1.796 177.774 176.094 -0.193 0.000 1.044 306 V CA 1.482 63.596 62.300 -0.310 0.000 1.036 306 V CB -0.154 31.346 31.823 -0.539 0.000 0.664 306 V HN 0.178 nan 8.190 nan 0.000 0.453 307 L N -0.045 121.070 121.223 -0.182 0.000 2.672 307 L HA 0.364 4.704 4.340 0.001 0.000 0.236 307 L C 2.322 179.127 176.870 -0.108 0.000 1.092 307 L CA 1.306 56.064 54.840 -0.136 0.000 0.887 307 L CB -1.003 40.970 42.059 -0.144 0.000 1.168 307 L HN 0.266 nan 8.230 nan 0.000 0.502 308 G N -0.655 108.080 108.800 -0.108 0.000 2.443 308 G HA2 -0.216 3.744 3.960 0.001 0.000 0.219 308 G HA3 -0.216 3.744 3.960 0.001 0.000 0.219 308 G C 1.134 175.978 174.900 -0.094 0.000 1.131 308 G CA 0.630 45.667 45.100 -0.104 0.000 0.775 308 G HN 0.283 nan 8.290 nan 0.000 0.547 309 D N 0.221 120.574 120.400 -0.079 0.000 2.224 309 D HA 0.087 4.727 4.640 0.001 0.000 0.205 309 D C 2.406 178.670 176.300 -0.060 0.000 0.965 309 D CA 1.611 55.572 54.000 -0.064 0.000 0.852 309 D CB 0.158 40.927 40.800 -0.052 0.000 0.947 309 D HN 0.533 nan 8.370 nan 0.000 0.494 310 K N -0.300 120.062 120.400 -0.064 0.000 2.481 310 K HA 0.252 4.573 4.320 0.001 0.000 0.210 310 K C 0.467 177.032 176.600 -0.058 0.000 1.161 310 K CA 0.029 56.283 56.287 -0.055 0.000 1.023 310 K CB 0.977 33.447 32.500 -0.049 0.000 0.971 310 K HN -0.029 nan 8.250 nan 0.000 0.577 311 I N 1.260 121.787 120.570 -0.070 0.000 2.582 311 I HA 0.340 4.511 4.170 0.001 0.000 0.292 311 I C -0.590 175.478 176.117 -0.081 0.000 1.066 311 I CA -0.980 60.278 61.300 -0.070 0.000 1.053 311 I CB 1.829 39.784 38.000 -0.075 0.000 1.241 311 I HN 0.377 nan 8.210 nan 0.000 0.421 312 Q N 5.646 125.402 119.800 -0.074 0.000 2.293 312 Q HA 0.440 4.781 4.340 0.001 0.000 0.263 312 Q C -1.521 174.433 176.000 -0.078 0.000 1.002 312 Q CA -0.220 55.532 55.803 -0.085 0.000 0.910 312 Q CB 0.823 29.519 28.738 -0.069 0.000 1.185 312 Q HN 0.553 nan 8.270 nan 0.000 0.401 313 L N 5.225 126.390 121.223 -0.097 0.000 2.301 313 L HA 0.394 4.734 4.340 0.001 0.000 0.278 313 L C -0.954 175.876 176.870 -0.067 0.000 1.022 313 L CA -0.870 53.930 54.840 -0.065 0.000 0.854 313 L CB 1.456 43.481 42.059 -0.056 0.000 1.226 313 L HN 0.421 nan 8.230 nan 0.000 0.429 314 V N 2.161 122.053 119.914 -0.036 0.000 2.383 314 V HA 0.408 4.528 4.120 0.001 0.000 0.275 314 V C 0.884 176.950 176.094 -0.046 0.000 1.036 314 V CA -0.519 61.773 62.300 -0.014 0.000 0.889 314 V CB 1.338 33.157 31.823 -0.007 0.000 0.985 314 V HN 0.795 nan 8.190 nan 0.000 0.459 315 G N 2.466 111.245 108.800 -0.035 0.000 2.333 315 G HA2 0.378 4.338 3.960 0.001 0.000 0.290 315 G HA3 0.378 4.338 3.960 0.001 0.000 0.290 315 G C 0.027 174.908 174.900 -0.031 0.000 1.150 315 G CA -0.070 44.867 45.100 -0.272 0.000 0.895 315 G HN 0.778 nan 8.290 nan 0.000 0.444 316 D N 1.429 121.783 120.400 -0.077 0.000 2.949 316 D HA -0.066 4.574 4.640 0.001 0.000 0.247 316 D C 1.619 177.910 176.300 -0.014 0.000 1.552 316 D CA 0.198 54.197 54.000 -0.001 0.000 1.231 316 D CB -0.037 40.765 40.800 0.003 0.000 0.990 316 D HN 0.271 nan 8.370 nan 0.000 0.270 317 D N -0.591 119.791 120.400 -0.030 0.000 2.221 317 D HA -0.154 4.487 4.640 0.001 0.000 0.204 317 D C 2.091 178.359 176.300 -0.054 0.000 0.982 317 D CA 0.574 54.563 54.000 -0.018 0.000 0.857 317 D CB -0.247 40.545 40.800 -0.015 0.000 0.934 317 D HN 0.199 nan 8.370 nan 0.000 0.475 318 L N -0.784 120.317 121.223 -0.204 0.000 2.042 318 L HA -0.103 4.237 4.340 0.001 0.000 0.210 318 L C 1.448 178.110 176.870 -0.346 0.000 1.076 318 L CA 1.796 56.371 54.840 -0.443 0.000 0.749 318 L CB -0.495 40.914 42.059 -1.083 0.000 0.893 318 L HN 0.028 nan 8.230 nan 0.000 0.432 319 F N -1.381 118.562 119.950 -0.012 0.000 2.712 319 F HA 0.256 4.783 4.527 0.001 0.000 0.297 319 F C 1.358 177.179 175.800 0.034 0.000 1.114 319 F CA 0.251 58.263 58.000 0.019 0.000 1.305 319 F CB -0.599 38.391 39.000 -0.017 0.000 1.086 319 F HN -0.108 nan 8.300 nan 0.000 0.599 320 V N -0.270 119.753 119.914 0.181 0.000 5.257 320 V HA -0.376 3.744 4.120 0.001 0.000 0.265 320 V C 0.367 176.535 176.094 0.123 0.000 0.646 320 V CA 0.671 63.046 62.300 0.125 0.000 0.650 320 V CB -3.266 28.613 31.823 0.093 0.000 0.424 320 V HN 0.585 nan 8.190 nan 0.000 0.862 321 T N -1.406 113.230 114.554 0.136 0.000 3.996 321 T HA -0.263 4.087 4.350 0.001 0.000 0.348 321 T C 0.216 174.956 174.700 0.067 0.000 0.757 321 T CA 1.497 63.651 62.100 0.089 0.000 1.898 321 T CB -1.667 67.249 68.868 0.081 0.000 1.861 321 T HN 1.336 nan 8.240 nan 0.000 0.821 322 N N 1.218 119.969 118.700 0.084 0.000 2.476 322 N HA 0.268 5.009 4.740 0.001 0.000 0.257 322 N C 1.269 176.790 175.510 0.019 0.000 0.970 322 N CA 0.282 53.370 53.050 0.062 0.000 0.938 322 N CB 1.659 40.203 38.487 0.097 0.000 1.144 322 N HN 0.389 nan 8.380 nan 0.000 0.500 323 T N 0.547 115.093 114.554 -0.014 0.000 2.915 323 T HA -0.114 4.237 4.350 0.001 0.000 0.269 323 T C 2.036 176.711 174.700 -0.042 0.000 1.071 323 T CA 1.753 63.819 62.100 -0.057 0.000 1.132 323 T CB -0.168 68.669 68.868 -0.052 0.000 0.878 323 T HN 0.508 nan 8.240 nan 0.000 0.479 324 K N 1.589 121.988 120.400 -0.001 0.000 2.057 324 K HA 0.175 4.495 4.320 0.001 0.000 0.207 324 K C 2.253 178.887 176.600 0.057 0.000 1.049 324 K CA 1.490 57.787 56.287 0.016 0.000 0.931 324 K CB -1.139 31.372 32.500 0.019 0.000 0.714 324 K HN 0.662 nan 8.250 nan 0.000 0.440 325 I N -0.107 120.528 120.570 0.108 0.000 2.233 325 I HA -0.117 4.054 4.170 0.001 0.000 0.243 325 I C 2.554 178.823 176.117 0.254 0.000 1.093 325 I CA 0.801 62.255 61.300 0.257 0.000 1.380 325 I CB -0.202 38.011 38.000 0.354 0.000 1.067 325 I HN 0.262 nan 8.210 nan 0.000 0.413 326 L N 1.610 122.816 121.223 -0.030 0.000 2.013 326 L HA -0.264 4.076 4.340 0.001 0.000 0.212 326 L C 2.512 179.199 176.870 -0.306 0.000 1.073 326 L CA 2.003 56.552 54.840 -0.485 0.000 0.753 326 L CB -0.747 40.964 42.059 -0.580 0.000 0.890 326 L HN 0.140 nan 8.230 nan 0.000 0.432 327 K N -0.578 119.728 120.400 -0.157 0.000 2.032 327 K HA -0.282 4.039 4.320 0.001 0.000 0.209 327 K C 2.203 178.790 176.600 -0.021 0.000 1.048 327 K CA 2.045 58.263 56.287 -0.114 0.000 0.927 327 K CB -0.314 32.145 32.500 -0.068 0.000 0.712 327 K HN 0.567 nan 8.250 nan 0.000 0.441 328 E N -0.681 119.576 120.200 0.095 0.000 2.077 328 E HA -0.149 4.201 4.350 0.001 0.000 0.193 328 E C 1.913 178.725 176.600 0.353 0.000 0.989 328 E CA 1.210 57.741 56.400 0.220 0.000 0.800 328 E CB -0.233 29.614 29.700 0.244 0.000 0.746 328 E HN 0.528 nan 8.360 nan 0.000 0.452 329 G N 1.453 110.465 108.800 0.352 0.000 2.446 329 G HA2 -0.269 3.691 3.960 0.001 0.000 0.217 329 G HA3 -0.269 3.691 3.960 0.001 0.000 0.217 329 G C 1.589 176.527 174.900 0.063 0.000 1.168 329 G CA 1.053 46.235 45.100 0.136 0.000 0.771 329 G HN 0.252 nan 8.290 nan 0.000 0.551 330 I N 1.446 121.956 120.570 -0.100 0.000 2.151 330 I HA -0.142 4.029 4.170 0.001 0.000 0.243 330 I C 3.334 179.451 176.117 0.001 0.000 1.080 330 I CA 1.833 63.037 61.300 -0.160 0.000 1.339 330 I CB -0.560 37.201 38.000 -0.398 0.000 1.039 330 I HN 0.387 nan 8.210 nan 0.000 0.409 331 E N 1.398 121.612 120.200 0.024 0.000 2.160 331 E HA -0.244 4.106 4.350 0.001 0.000 0.195 331 E C 1.984 178.644 176.600 0.100 0.000 0.991 331 E CA 1.603 58.038 56.400 0.058 0.000 0.810 331 E CB -0.628 29.111 29.700 0.065 0.000 0.742 331 E HN 0.572 nan 8.360 nan 0.000 0.466 332 K N -1.408 119.081 120.400 0.148 0.000 2.372 332 K HA 0.343 4.664 4.320 0.001 0.000 0.200 332 K C 0.927 177.607 176.600 0.133 0.000 1.022 332 K CA 0.250 56.641 56.287 0.173 0.000 1.125 332 K CB 0.644 33.323 32.500 0.298 0.000 0.855 332 K HN 0.429 nan 8.250 nan 0.000 0.524 333 G N 2.358 111.227 108.800 0.115 0.000 2.272 333 G HA2 -0.209 3.751 3.960 0.001 0.000 0.280 333 G HA3 -0.209 3.751 3.960 0.001 0.000 0.280 333 G C -0.157 174.785 174.900 0.070 0.000 1.067 333 G CA -0.244 44.918 45.100 0.103 0.000 0.902 333 G HN 0.176 nan 8.290 nan 0.000 0.500 334 I N 0.511 121.111 120.570 0.051 0.000 2.307 334 I HA 0.622 4.792 4.170 0.001 0.000 0.289 334 I C 1.116 177.217 176.117 -0.027 0.000 1.021 334 I CA 0.241 61.473 61.300 -0.115 0.000 1.224 334 I CB -0.061 37.644 38.000 -0.491 0.000 1.376 334 I HN 1.502 nan 8.210 nan 0.000 0.470 335 A N 6.638 129.385 122.820 -0.122 0.000 6.500 335 A HA -0.256 4.064 4.320 0.001 0.000 0.250 335 A C 0.440 177.783 177.584 -0.401 0.000 2.143 335 A CA 1.184 53.122 52.037 -0.165 0.000 0.705 335 A CB -1.007 17.878 19.000 -0.190 0.000 1.015 335 A HN 1.078 nan 8.150 nan 0.000 0.374 336 N N -1.583 116.765 118.700 -0.587 0.000 2.193 336 N HA 0.486 5.226 4.740 0.001 0.000 0.236 336 N C -0.421 174.615 175.510 -0.790 0.000 1.347 336 N CA 0.983 53.319 53.050 -1.189 0.000 0.812 336 N CB 0.743 38.860 38.487 -0.617 0.000 1.297 336 N HN 1.627 nan 8.380 nan 0.000 0.499 337 S N -0.143 115.373 115.700 -0.306 0.000 2.565 337 S HA 0.699 5.169 4.470 0.001 0.000 0.269 337 S C -2.113 172.596 174.600 0.182 0.000 1.153 337 S CA -0.803 57.389 58.200 -0.014 0.000 0.835 337 S CB 1.057 64.225 63.200 -0.053 0.000 1.122 337 S HN 0.278 nan 8.310 nan 0.000 0.462 338 I N 2.967 123.627 120.570 0.151 0.000 2.656 338 I HA 0.554 4.725 4.170 0.001 0.000 0.292 338 I C -1.651 174.525 176.117 0.098 0.000 1.144 338 I CA -1.027 60.389 61.300 0.193 0.000 1.038 338 I CB 1.511 39.563 38.000 0.087 0.000 1.244 338 I HN 0.672 nan 8.210 nan 0.000 0.420 339 L N 8.084 129.368 121.223 0.103 0.000 2.367 339 L HA 0.395 4.736 4.340 0.001 0.000 0.275 339 L C -0.595 176.301 176.870 0.042 0.000 1.129 339 L CA 0.090 54.960 54.840 0.049 0.000 0.839 339 L CB 0.768 42.855 42.059 0.047 0.000 1.133 339 L HN 0.344 nan 8.230 nan 0.000 0.453 340 I N 5.579 126.149 120.570 -0.000 0.000 2.330 340 I HA 0.244 4.414 4.170 0.001 0.000 0.286 340 I C -0.065 176.025 176.117 -0.046 0.000 1.025 340 I CA -0.373 60.919 61.300 -0.012 0.000 1.197 340 I CB 0.694 38.674 38.000 -0.033 0.000 1.358 340 I HN 0.546 nan 8.210 nan 0.000 0.467 341 K N 6.599 127.005 120.400 0.010 0.000 2.414 341 K HA 0.232 4.553 4.320 0.001 0.000 0.251 341 K C 0.876 177.564 176.600 0.146 0.000 1.037 341 K CA -0.554 55.747 56.287 0.024 0.000 0.980 341 K CB 0.930 33.467 32.500 0.063 0.000 1.280 341 K HN 0.398 nan 8.250 nan 0.000 0.451 342 F N 1.883 121.848 119.950 0.025 0.000 2.333 342 F HA -0.176 4.351 4.527 0.000 0.000 0.300 342 F C 1.327 177.138 175.800 0.019 0.000 1.083 342 F CA 0.742 58.753 58.000 0.019 0.000 1.395 342 F CB -1.049 37.960 39.000 0.015 0.000 1.056 342 F HN 0.417 nan 8.300 nan 0.000 0.529 343 N N 0.929 119.892 118.700 0.437 0.000 2.467 343 N HA -0.129 4.612 4.740 0.001 0.000 0.184 343 N C 1.238 176.820 175.510 0.119 0.000 1.106 343 N CA 0.599 53.761 53.050 0.186 0.000 0.892 343 N CB -0.734 37.849 38.487 0.161 0.000 0.969 343 N HN 0.571 nan 8.380 nan 0.000 0.454 344 Q N -0.638 119.240 119.800 0.129 0.000 2.432 344 Q HA 0.136 4.477 4.340 0.001 0.000 0.205 344 Q C 0.936 176.984 176.000 0.079 0.000 0.945 344 Q CA 0.429 56.286 55.803 0.091 0.000 0.924 344 Q CB 0.271 29.062 28.738 0.089 0.000 1.016 344 Q HN 0.325 nan 8.270 nan 0.000 0.503 345 I N -2.085 118.539 120.570 0.089 0.000 3.565 345 I HA 0.204 4.375 4.170 0.001 0.000 0.287 345 I C 1.151 177.297 176.117 0.048 0.000 1.193 345 I CA 1.332 62.672 61.300 0.066 0.000 1.402 345 I CB 0.947 38.989 38.000 0.069 0.000 1.284 345 I HN 0.162 nan 8.210 nan 0.000 0.454 346 G N 0.401 109.229 108.800 0.046 0.000 2.201 346 G HA2 -0.169 3.791 3.960 0.001 0.000 0.212 346 G HA3 -0.169 3.791 3.960 0.001 0.000 0.212 346 G C 0.350 175.234 174.900 -0.026 0.000 0.994 346 G CA 0.317 45.421 45.100 0.006 0.000 0.644 346 G HN 0.913 nan 8.290 nan 0.000 0.508 347 S N -1.024 114.668 115.700 -0.013 0.000 2.564 347 S HA 0.709 5.179 4.470 0.001 0.000 0.274 347 S C 0.681 175.274 174.600 -0.012 0.000 1.124 347 S CA 0.030 58.213 58.200 -0.029 0.000 0.869 347 S CB 2.019 65.215 63.200 -0.007 0.000 1.105 347 S HN 1.132 nan 8.310 nan 0.000 0.472 348 L N 2.270 123.477 121.223 -0.026 0.000 2.046 348 L HA 0.032 4.372 4.340 0.001 0.000 0.208 348 L C 2.388 179.270 176.870 0.020 0.000 1.077 348 L CA 2.536 57.384 54.840 0.013 0.000 0.747 348 L CB -1.468 40.593 42.059 0.003 0.000 0.896 348 L HN 0.978 nan 8.230 nan 0.000 0.432 349 T N -0.491 114.065 114.554 0.004 0.000 2.684 349 T HA -0.218 4.133 4.350 0.001 0.000 0.267 349 T C 1.697 176.400 174.700 0.005 0.000 1.036 349 T CA 1.919 64.019 62.100 -0.001 0.000 1.148 349 T CB -0.274 68.591 68.868 -0.005 0.000 0.863 349 T HN 0.480 nan 8.240 nan 0.000 0.436 350 E N 0.370 120.577 120.200 0.012 0.000 2.150 350 E HA -0.086 4.265 4.350 0.001 0.000 0.193 350 E C 2.448 179.064 176.600 0.026 0.000 0.985 350 E CA 1.232 57.641 56.400 0.015 0.000 0.814 350 E CB -0.203 29.508 29.700 0.018 0.000 0.752 350 E HN 0.392 nan 8.360 nan 0.000 0.466 351 T N 1.621 116.206 114.554 0.051 0.000 2.708 351 T HA -0.128 4.223 4.350 0.001 0.000 0.266 351 T C 1.923 176.647 174.700 0.041 0.000 1.037 351 T CA 0.813 62.958 62.100 0.075 0.000 1.146 351 T CB -0.184 68.778 68.868 0.155 0.000 0.865 351 T HN 0.104 nan 8.240 nan 0.000 0.435 352 L N 0.795 122.035 121.223 0.029 0.000 2.042 352 L HA -0.139 4.201 4.340 0.001 0.000 0.210 352 L C 3.090 179.954 176.870 -0.011 0.000 1.076 352 L CA 1.350 56.194 54.840 0.006 0.000 0.749 352 L CB -0.805 41.250 42.059 -0.006 0.000 0.893 352 L HN 0.260 nan 8.230 nan 0.000 0.432 353 A N 0.090 122.902 122.820 -0.012 0.000 1.908 353 A HA -0.180 4.141 4.320 0.001 0.000 0.218 353 A C 2.537 180.099 177.584 -0.038 0.000 1.181 353 A CA 1.832 53.854 52.037 -0.025 0.000 0.627 353 A CB -0.621 18.366 19.000 -0.022 0.000 0.818 353 A HN 0.423 nan 8.150 nan 0.000 0.445 354 A N -0.094 122.709 122.820 -0.029 0.000 1.898 354 A HA -0.041 4.279 4.320 0.001 0.000 0.216 354 A C 2.110 179.659 177.584 -0.058 0.000 1.181 354 A CA 1.441 53.450 52.037 -0.048 0.000 0.620 354 A CB -0.595 18.390 19.000 -0.025 0.000 0.819 354 A HN 0.487 nan 8.150 nan 0.000 0.442 355 I N -0.467 120.083 120.570 -0.034 0.000 2.226 355 I HA -0.281 3.889 4.170 0.001 0.000 0.245 355 I C 2.541 178.632 176.117 -0.044 0.000 1.100 355 I CA 1.934 63.214 61.300 -0.033 0.000 1.374 355 I CB -0.230 37.761 38.000 -0.016 0.000 1.057 355 I HN 0.371 nan 8.210 nan 0.000 0.413 356 K N 1.063 121.436 120.400 -0.045 0.000 2.057 356 K HA -0.229 4.092 4.320 0.001 0.000 0.207 356 K C 2.318 178.876 176.600 -0.070 0.000 1.049 356 K CA 1.560 57.817 56.287 -0.050 0.000 0.931 356 K CB -0.125 32.348 32.500 -0.045 0.000 0.714 356 K HN 0.178 nan 8.250 nan 0.000 0.440 357 M N 0.299 119.845 119.600 -0.090 0.000 2.108 357 M HA -0.209 4.271 4.480 0.001 0.000 0.261 357 M C 1.997 178.193 176.300 -0.174 0.000 1.066 357 M CA 2.005 57.226 55.300 -0.133 0.000 1.107 357 M CB -0.174 32.334 32.600 -0.153 0.000 1.356 357 M HN 0.273 nan 8.290 nan 0.000 0.406 358 A N 0.610 123.336 122.820 -0.157 0.000 1.858 358 A HA -0.200 4.120 4.320 0.001 0.000 0.216 358 A C 2.096 179.650 177.584 -0.050 0.000 1.190 358 A CA 2.043 54.000 52.037 -0.133 0.000 0.617 358 A CB -0.685 18.281 19.000 -0.056 0.000 0.827 358 A HN 0.585 nan 8.150 nan 0.000 0.443 359 K N -0.503 119.874 120.400 -0.038 0.000 2.063 359 K HA -0.164 4.157 4.320 0.001 0.000 0.208 359 K C 1.559 178.144 176.600 -0.025 0.000 1.048 359 K CA 1.500 57.776 56.287 -0.019 0.000 0.928 359 K CB -0.324 32.161 32.500 -0.026 0.000 0.713 359 K HN 0.395 nan 8.250 nan 0.000 0.442 360 D N 0.491 120.861 120.400 -0.049 0.000 2.182 360 D HA -0.136 4.505 4.640 0.001 0.000 0.201 360 D C 1.439 177.711 176.300 -0.047 0.000 0.986 360 D CA 1.112 55.082 54.000 -0.050 0.000 0.847 360 D CB -0.017 40.745 40.800 -0.063 0.000 0.942 360 D HN 0.232 nan 8.370 nan 0.000 0.467 361 A N -0.673 122.105 122.820 -0.070 0.000 2.275 361 A HA 0.450 4.770 4.320 0.001 0.000 0.212 361 A C 1.785 179.422 177.584 0.088 0.000 1.201 361 A CA 0.949 52.950 52.037 -0.061 0.000 0.843 361 A CB -0.043 18.798 19.000 -0.265 0.000 0.873 361 A HN 0.223 nan 8.150 nan 0.000 0.492 362 G N -2.049 106.801 108.800 0.083 0.000 2.179 362 G HA2 -0.301 3.659 3.960 0.001 0.000 0.260 362 G HA3 -0.301 3.659 3.960 0.001 0.000 0.260 362 G C 0.021 175.021 174.900 0.168 0.000 0.977 362 G CA 0.428 45.589 45.100 0.101 0.000 0.641 362 G HN 0.374 nan 8.290 nan 0.000 0.533 363 Y N 1.901 122.161 120.300 -0.066 0.000 2.379 363 Y HA 0.479 5.029 4.550 0.001 0.000 0.337 363 Y C 1.567 177.428 175.900 -0.064 0.000 1.238 363 Y CA -0.071 57.987 58.100 -0.071 0.000 1.405 363 Y CB 0.689 39.086 38.460 -0.105 0.000 1.310 363 Y HN 0.294 nan 8.280 nan 0.000 0.569 364 T N -0.402 114.185 114.554 0.055 0.000 2.907 364 T HA 0.804 5.154 4.350 0.001 0.000 0.284 364 T C -0.367 174.348 174.700 0.026 0.000 1.004 364 T CA -0.926 61.183 62.100 0.015 0.000 1.063 364 T CB 1.360 70.213 68.868 -0.026 0.000 0.992 364 T HN 0.767 nan 8.240 nan 0.000 0.483 365 A N 2.296 125.119 122.820 0.004 0.000 2.288 365 A HA 0.667 4.987 4.320 0.001 0.000 0.320 365 A C -0.404 177.168 177.584 -0.020 0.000 1.217 365 A CA -0.820 51.214 52.037 -0.004 0.000 0.840 365 A CB 0.845 19.837 19.000 -0.014 0.000 1.179 365 A HN 0.831 nan 8.150 nan 0.000 0.504 366 V N 4.947 124.849 119.914 -0.019 0.000 2.334 366 V HA 0.238 4.358 4.120 0.001 0.000 0.281 366 V C -0.240 175.820 176.094 -0.057 0.000 1.016 366 V CA -0.609 61.669 62.300 -0.038 0.000 0.832 366 V CB 1.052 32.856 31.823 -0.031 0.000 0.999 366 V HN 0.705 nan 8.190 nan 0.000 0.439 367 I N 3.800 124.320 120.570 -0.084 0.000 2.471 367 I HA 0.269 4.439 4.170 0.001 0.000 0.286 367 I C 0.634 176.656 176.117 -0.158 0.000 1.079 367 I CA 0.822 62.044 61.300 -0.130 0.000 1.398 367 I CB 1.005 38.918 38.000 -0.146 0.000 1.403 367 I HN 0.620 nan 8.210 nan 0.000 0.530 368 S N 5.800 121.402 115.700 -0.164 0.000 2.532 368 S HA 0.520 4.990 4.470 0.001 0.000 0.301 368 S C -0.074 174.478 174.600 -0.081 0.000 1.083 368 S CA -0.623 57.513 58.200 -0.108 0.000 1.025 368 S CB 0.769 63.965 63.200 -0.006 0.000 1.056 368 S HN 0.711 nan 8.310 nan 0.000 0.494 369 H N 2.526 121.512 119.070 -0.141 0.000 2.430 369 H HA 0.614 5.170 4.556 0.001 0.000 0.359 369 H C -0.044 175.251 175.328 -0.056 0.000 1.672 369 H CA -0.365 55.617 56.048 -0.110 0.000 1.445 369 H CB 0.122 29.828 29.762 -0.094 0.000 1.642 369 H HN 0.427 nan 8.280 nan 0.000 0.593 370 R N -0.856 119.611 120.500 -0.056 0.000 2.902 370 R HA 0.320 4.661 4.340 0.001 0.000 0.258 370 R C 1.341 177.423 176.300 -0.364 0.000 1.071 370 R CA -0.730 55.273 56.100 -0.162 0.000 1.024 370 R CB 1.066 31.344 30.300 -0.038 0.000 1.184 370 R HN 0.741 nan 8.270 nan 0.000 0.492 371 S N 0.143 115.686 115.700 -0.262 0.000 2.368 371 S HA -0.075 4.395 4.470 0.001 0.000 0.225 371 S C 1.076 175.570 174.600 -0.177 0.000 1.030 371 S CA 1.581 59.630 58.200 -0.253 0.000 0.999 371 S CB -0.139 62.947 63.200 -0.189 0.000 0.844 371 S HN 0.715 nan 8.310 nan 0.000 0.459 372 G N 2.278 111.009 108.800 -0.115 0.000 2.393 372 G HA2 0.472 4.432 3.960 0.001 0.000 0.311 372 G HA3 0.472 4.432 3.960 0.001 0.000 0.311 372 G C -0.329 174.538 174.900 -0.056 0.000 1.067 372 G CA -0.340 44.716 45.100 -0.074 0.000 1.000 372 G HN 0.047 nan 8.290 nan 0.000 0.422 373 E N 0.392 120.562 120.200 -0.050 0.000 2.303 373 E HA 0.667 5.018 4.350 0.001 0.000 0.254 373 E C 0.461 177.057 176.600 -0.007 0.000 0.979 373 E CA -0.409 55.980 56.400 -0.019 0.000 0.843 373 E CB 2.083 31.773 29.700 -0.018 0.000 1.245 373 E HN 0.578 nan 8.360 nan 0.000 0.413 374 T N -2.601 111.959 114.554 0.009 0.000 2.742 374 T HA 0.312 4.662 4.350 0.001 0.000 0.282 374 T C 0.498 175.205 174.700 0.011 0.000 1.025 374 T CA -0.591 61.514 62.100 0.007 0.000 1.020 374 T CB 0.480 69.354 68.868 0.009 0.000 1.317 374 T HN 0.148 nan 8.240 nan 0.000 0.538 375 E N 0.319 120.525 120.200 0.011 0.000 2.331 375 E HA 0.043 4.393 4.350 0.001 0.000 0.199 375 E C 0.314 176.924 176.600 0.017 0.000 1.008 375 E CA 0.627 57.034 56.400 0.012 0.000 0.843 375 E CB -0.525 29.182 29.700 0.013 0.000 0.761 375 E HN 0.752 nan 8.360 nan 0.000 0.507 376 D N -0.509 119.907 120.400 0.026 0.000 2.472 376 D HA 0.140 4.780 4.640 0.001 0.000 0.237 376 D C 0.071 176.397 176.300 0.043 0.000 1.141 376 D CA 0.515 54.539 54.000 0.041 0.000 0.875 376 D CB 0.641 41.476 40.800 0.059 0.000 1.192 376 D HN 0.096 nan 8.370 nan 0.000 0.450 377 A N 2.540 125.388 122.820 0.046 0.000 2.616 377 A HA 0.167 4.487 4.320 0.001 0.000 0.294 377 A C 1.545 179.165 177.584 0.059 0.000 1.091 377 A CA -0.362 51.693 52.037 0.029 0.000 0.971 377 A CB 0.013 19.018 19.000 0.008 0.000 1.222 377 A HN 0.619 nan 8.150 nan 0.000 0.521 378 T N 1.243 115.871 114.554 0.122 0.000 2.759 378 T HA -0.209 4.142 4.350 0.001 0.000 0.269 378 T C 1.863 176.660 174.700 0.162 0.000 1.042 378 T CA 1.928 64.137 62.100 0.182 0.000 1.140 378 T CB -0.709 68.328 68.868 0.281 0.000 0.864 378 T HN 0.779 nan 8.240 nan 0.000 0.455 379 I N 0.322 120.930 120.570 0.062 0.000 2.454 379 I HA -0.027 4.144 4.170 0.001 0.000 0.254 379 I C 2.645 178.719 176.117 -0.071 0.000 1.156 379 I CA 1.174 62.404 61.300 -0.117 0.000 1.433 379 I CB -0.681 37.138 38.000 -0.302 0.000 1.082 379 I HN 0.127 nan 8.210 nan 0.000 0.432 380 A N 2.001 124.796 122.820 -0.042 0.000 1.858 380 A HA -0.224 4.096 4.320 0.001 0.000 0.216 380 A C 1.817 179.407 177.584 0.009 0.000 1.190 380 A CA 2.298 54.311 52.037 -0.040 0.000 0.617 380 A CB -0.965 18.009 19.000 -0.043 0.000 0.827 380 A HN 0.498 nan 8.150 nan 0.000 0.443 381 D N -0.568 119.876 120.400 0.072 0.000 2.149 381 D HA -0.137 4.504 4.640 0.001 0.000 0.198 381 D C 1.768 178.154 176.300 0.143 0.000 0.990 381 D CA 1.225 55.318 54.000 0.155 0.000 0.839 381 D CB -0.216 40.706 40.800 0.204 0.000 0.948 381 D HN 0.338 nan 8.370 nan 0.000 0.460 382 L N 0.671 121.957 121.223 0.106 0.000 2.017 382 L HA -0.065 4.276 4.340 0.001 0.000 0.208 382 L C 2.037 178.938 176.870 0.052 0.000 1.073 382 L CA 1.788 56.683 54.840 0.091 0.000 0.745 382 L CB -0.883 41.224 42.059 0.079 0.000 0.894 382 L HN 0.027 nan 8.230 nan 0.000 0.432 383 A N -1.135 121.690 122.820 0.009 0.000 1.902 383 A HA -0.143 4.178 4.320 0.001 0.000 0.217 383 A C 2.246 179.847 177.584 0.030 0.000 1.181 383 A CA 2.089 54.124 52.037 -0.004 0.000 0.623 383 A CB -1.114 17.864 19.000 -0.037 0.000 0.818 383 A HN 0.324 nan 8.150 nan 0.000 0.443 384 V N -0.186 119.751 119.914 0.039 0.000 2.307 384 V HA -0.144 3.976 4.120 0.001 0.000 0.245 384 V C 2.788 179.009 176.094 0.212 0.000 1.045 384 V CA 1.941 64.279 62.300 0.064 0.000 1.024 384 V CB -1.429 30.345 31.823 -0.082 0.000 0.651 384 V HN 0.604 nan 8.190 nan 0.000 0.449 385 G N -0.063 108.883 108.800 0.242 0.000 2.471 385 G HA2 -0.188 3.772 3.960 0.001 0.000 0.219 385 G HA3 -0.188 3.772 3.960 0.001 0.000 0.219 385 G C 1.495 176.489 174.900 0.157 0.000 1.125 385 G CA 1.453 46.739 45.100 0.310 0.000 0.775 385 G HN 0.604 nan 8.290 nan 0.000 0.548 386 T N -3.303 111.309 114.554 0.097 0.000 3.054 386 T HA 0.517 4.868 4.350 0.001 0.000 0.255 386 T C 1.395 176.108 174.700 0.022 0.000 1.035 386 T CA 0.891 63.014 62.100 0.038 0.000 0.941 386 T CB 0.238 69.119 68.868 0.022 0.000 1.026 386 T HN 1.247 nan 8.240 nan 0.000 0.533 387 A N 0.682 123.532 122.820 0.049 0.000 2.640 387 A HA -0.071 4.250 4.320 0.001 0.000 0.300 387 A C 1.854 179.438 177.584 -0.000 0.000 1.499 387 A CA 0.979 53.033 52.037 0.029 0.000 0.759 387 A CB -2.232 16.773 19.000 0.008 0.000 1.048 387 A HN 1.344 nan 8.150 nan 0.000 0.450 388 A N -0.915 121.904 122.820 -0.002 0.000 1.902 388 A HA 0.345 4.666 4.320 0.001 0.000 0.217 388 A C 2.841 180.406 177.584 -0.031 0.000 1.181 388 A CA 2.462 54.488 52.037 -0.018 0.000 0.623 388 A CB -0.623 18.363 19.000 -0.023 0.000 0.818 388 A HN 2.800 nan 8.150 nan 0.000 0.443 389 G N -2.667 106.111 108.800 -0.037 0.000 2.254 389 G HA2 -0.194 3.766 3.960 0.001 0.000 0.225 389 G HA3 -0.194 3.766 3.960 0.001 0.000 0.225 389 G C 0.113 174.967 174.900 -0.077 0.000 1.003 389 G CA 0.389 45.450 45.100 -0.065 0.000 0.622 389 G HN 0.720 nan 8.290 nan 0.000 0.507 390 Q N -0.604 119.162 119.800 -0.056 0.000 2.416 390 Q HA 0.794 5.135 4.340 0.001 0.000 0.281 390 Q C -1.210 174.759 176.000 -0.052 0.000 1.067 390 Q CA -0.730 55.042 55.803 -0.052 0.000 0.809 390 Q CB 3.074 31.781 28.738 -0.052 0.000 1.418 390 Q HN 0.412 nan 8.270 nan 0.000 0.411 391 I N 0.670 121.210 120.570 -0.050 0.000 2.802 391 I HA 0.431 4.601 4.170 0.001 0.000 0.298 391 I C -1.796 174.257 176.117 -0.107 0.000 1.176 391 I CA -0.568 60.678 61.300 -0.089 0.000 1.025 391 I CB 1.951 39.894 38.000 -0.096 0.000 1.243 391 I HN 0.470 nan 8.210 nan 0.000 0.424 392 K N 4.555 124.843 120.400 -0.187 0.000 2.575 392 K HA 0.359 4.680 4.320 0.001 0.000 0.236 392 K C -0.758 175.489 176.600 -0.588 0.000 0.976 392 K CA -0.204 55.922 56.287 -0.269 0.000 0.985 392 K CB 1.316 33.700 32.500 -0.193 0.000 1.198 392 K HN 0.650 nan 8.250 nan 0.000 0.464 393 T N 1.758 115.969 114.554 -0.572 0.000 3.399 393 T HA 0.369 4.720 4.350 0.001 0.000 0.305 393 T C -0.084 174.389 174.700 -0.378 0.000 0.983 393 T CA 0.410 62.109 62.100 -0.668 0.000 0.967 393 T CB 0.120 68.686 68.868 -0.504 0.000 1.186 393 T HN 0.916 nan 8.240 nan 0.000 0.504 394 G N 0.696 109.353 108.800 -0.239 0.000 2.462 394 G HA2 0.107 4.067 3.960 0.001 0.000 0.685 394 G HA3 0.107 4.067 3.960 0.001 0.000 0.685 394 G C -0.316 174.664 174.900 0.133 0.000 1.295 394 G CA -0.267 44.888 45.100 0.092 0.000 0.941 394 G HN 0.375 nan 8.290 nan 0.000 0.554 395 S N -1.594 114.140 115.700 0.057 0.000 2.633 395 S HA 0.484 4.954 4.470 0.001 0.000 0.257 395 S C 1.206 175.671 174.600 -0.225 0.000 1.265 395 S CA 0.530 58.681 58.200 -0.081 0.000 0.980 395 S CB 0.630 63.757 63.200 -0.122 0.000 1.017 395 S HN 1.044 nan 8.310 nan 0.000 0.577 396 M N 2.622 121.819 119.600 -0.672 0.000 3.029 396 M HA 0.332 4.813 4.480 0.001 0.000 0.267 396 M C -0.465 175.274 176.300 -0.935 0.000 1.270 396 M CA -0.106 54.744 55.300 -0.750 0.000 1.101 396 M CB -1.009 31.155 32.600 -0.728 0.000 1.266 396 M HN 0.529 nan 8.290 nan 0.000 0.503 397 S N -0.413 114.912 115.700 -0.626 0.000 2.596 397 S HA 0.888 5.358 4.470 0.001 0.000 0.270 397 S C -0.990 173.538 174.600 -0.120 0.000 1.155 397 S CA -1.035 56.974 58.200 -0.319 0.000 0.827 397 S CB 1.645 64.720 63.200 -0.208 0.000 1.130 397 S HN 0.492 nan 8.310 nan 0.000 0.467 398 R N 0.318 120.794 120.500 -0.039 0.000 1.181 398 R HA -0.080 4.260 4.340 0.001 0.000 0.422 398 R C 0.306 176.607 176.300 0.000 0.000 1.335 398 R CA 0.502 56.599 56.100 -0.006 0.000 1.047 398 R CB -1.753 28.544 30.300 -0.005 0.000 3.189 398 R HN 0.795 nan 8.270 nan 0.000 0.504 399 S N 1.442 117.148 115.700 0.010 0.000 2.474 399 S HA -0.139 4.331 4.470 0.001 0.000 0.235 399 S C 1.365 175.969 174.600 0.007 0.000 0.997 399 S CA 1.344 59.552 58.200 0.013 0.000 0.949 399 S CB -0.150 63.060 63.200 0.017 0.000 0.766 399 S HN 0.764 nan 8.310 nan 0.000 0.517 400 D N 1.327 121.730 120.400 0.004 0.000 2.265 400 D HA -0.157 4.484 4.640 0.001 0.000 0.208 400 D C 1.667 177.965 176.300 -0.003 0.000 0.977 400 D CA 0.762 54.762 54.000 0.000 0.000 0.871 400 D CB -0.039 40.758 40.800 -0.004 0.000 0.925 400 D HN 0.303 nan 8.370 nan 0.000 0.485 401 R N 0.532 121.032 120.500 0.001 0.000 2.087 401 R HA 0.143 4.483 4.340 0.001 0.000 0.213 401 R C 2.675 178.950 176.300 -0.041 0.000 1.137 401 R CA 0.193 56.283 56.100 -0.017 0.000 1.022 401 R CB -1.069 29.259 30.300 0.046 0.000 0.920 401 R HN 0.135 nan 8.270 nan 0.000 0.451 402 V N 2.260 122.208 119.914 0.057 0.000 2.759 402 V HA -0.116 4.004 4.120 0.001 0.000 0.256 402 V C 2.472 178.605 176.094 0.064 0.000 1.080 402 V CA 1.552 63.937 62.300 0.141 0.000 1.101 402 V CB -0.883 30.990 31.823 0.084 0.000 0.698 402 V HN 0.269 nan 8.190 nan 0.000 0.477 403 A N 0.204 123.029 122.820 0.008 0.000 1.940 403 A HA -0.262 4.059 4.320 0.001 0.000 0.219 403 A C 2.245 179.808 177.584 -0.035 0.000 1.176 403 A CA 2.101 54.136 52.037 -0.003 0.000 0.631 403 A CB -0.382 18.616 19.000 -0.004 0.000 0.814 403 A HN 0.483 nan 8.150 nan 0.000 0.446 404 K N -1.072 119.257 120.400 -0.119 0.000 2.062 404 K HA -0.029 4.291 4.320 0.001 0.000 0.205 404 K C 1.657 178.139 176.600 -0.196 0.000 1.051 404 K CA 1.433 57.599 56.287 -0.202 0.000 0.941 404 K CB -0.606 31.689 32.500 -0.341 0.000 0.719 404 K HN 0.574 nan 8.250 nan 0.000 0.440 405 Y N 1.537 121.811 120.300 -0.043 0.000 2.181 405 Y HA -0.179 4.372 4.550 0.001 0.000 0.288 405 Y C 1.851 177.726 175.900 -0.043 0.000 1.146 405 Y CA 1.101 59.170 58.100 -0.051 0.000 1.164 405 Y CB -0.598 37.822 38.460 -0.066 0.000 0.982 405 Y HN 0.130 nan 8.280 nan 0.000 0.515 406 N N -0.072 118.695 118.700 0.112 0.000 2.166 406 N HA -0.181 4.559 4.740 0.001 0.000 0.186 406 N C 1.875 177.402 175.510 0.028 0.000 1.019 406 N CA 1.315 54.400 53.050 0.057 0.000 0.856 406 N CB -0.483 38.029 38.487 0.043 0.000 0.993 406 N HN 0.365 nan 8.380 nan 0.000 0.426 407 Q N 0.898 120.706 119.800 0.014 0.000 2.119 407 Q HA 0.070 4.411 4.340 0.001 0.000 0.201 407 Q C 2.002 177.993 176.000 -0.015 0.000 0.972 407 Q CA 1.006 56.812 55.803 0.005 0.000 0.847 407 Q CB -0.300 28.440 28.738 0.003 0.000 0.903 407 Q HN 0.362 nan 8.270 nan 0.000 0.433 408 L N -0.340 120.875 121.223 -0.014 0.000 2.046 408 L HA -0.186 4.154 4.340 0.001 0.000 0.208 408 L C 2.312 179.162 176.870 -0.032 0.000 1.077 408 L CA 1.093 55.918 54.840 -0.025 0.000 0.747 408 L CB -0.506 41.567 42.059 0.023 0.000 0.896 408 L HN 0.290 nan 8.230 nan 0.000 0.432 409 I N -0.400 120.168 120.570 -0.005 0.000 2.163 409 I HA -0.332 3.839 4.170 0.001 0.000 0.243 409 I C 2.792 178.890 176.117 -0.032 0.000 1.085 409 I CA 1.451 62.740 61.300 -0.019 0.000 1.347 409 I CB -0.340 37.658 38.000 -0.002 0.000 1.044 409 I HN 0.218 nan 8.210 nan 0.000 0.408 410 R N 0.561 121.048 120.500 -0.021 0.000 2.081 410 R HA -0.121 4.220 4.340 0.001 0.000 0.235 410 R C 2.307 178.577 176.300 -0.050 0.000 1.131 410 R CA 1.400 57.490 56.100 -0.015 0.000 0.960 410 R CB -0.403 29.905 30.300 0.013 0.000 0.856 410 R HN 0.378 nan 8.270 nan 0.000 0.436 411 I N 0.574 121.077 120.570 -0.113 0.000 2.252 411 I HA -0.233 3.937 4.170 0.001 0.000 0.245 411 I C 2.615 178.562 176.117 -0.285 0.000 1.102 411 I CA 1.252 62.371 61.300 -0.301 0.000 1.385 411 I CB -0.297 37.412 38.000 -0.484 0.000 1.064 411 I HN 0.255 nan 8.210 nan 0.000 0.414 412 E N 1.230 121.323 120.200 -0.178 0.000 2.077 412 E HA -0.298 4.053 4.350 0.001 0.000 0.193 412 E C 2.127 178.673 176.600 -0.090 0.000 0.989 412 E CA 1.364 57.688 56.400 -0.127 0.000 0.800 412 E CB -0.016 29.636 29.700 -0.081 0.000 0.746 412 E HN 0.443 nan 8.360 nan 0.000 0.452 413 E N -0.146 120.013 120.200 -0.067 0.000 2.085 413 E HA -0.232 4.118 4.350 0.001 0.000 0.194 413 E C 1.867 178.448 176.600 -0.031 0.000 0.994 413 E CA 1.119 57.496 56.400 -0.038 0.000 0.801 413 E CB -0.131 29.555 29.700 -0.024 0.000 0.743 413 E HN 0.344 nan 8.360 nan 0.000 0.453 414 A N 0.733 123.529 122.820 -0.040 0.000 1.872 414 A HA -0.067 4.254 4.320 0.001 0.000 0.214 414 A C 2.162 179.734 177.584 -0.020 0.000 1.187 414 A CA 0.894 52.929 52.037 -0.004 0.000 0.614 414 A CB -0.429 18.607 19.000 0.059 0.000 0.826 414 A HN 0.299 nan 8.150 nan 0.000 0.442 415 L N -1.600 119.567 121.223 -0.094 0.000 2.209 415 L HA 0.161 4.501 4.340 0.001 0.000 0.207 415 L C 2.055 178.905 176.870 -0.034 0.000 1.094 415 L CA 0.538 55.321 54.840 -0.096 0.000 0.790 415 L CB -0.801 41.102 42.059 -0.260 0.000 0.932 415 L HN 0.646 nan 8.230 nan 0.000 0.447 416 G N 1.423 110.200 108.800 -0.038 0.000 2.629 416 G HA2 -0.431 3.529 3.960 0.001 0.000 0.313 416 G HA3 -0.431 3.529 3.960 0.001 0.000 0.313 416 G C 0.941 175.846 174.900 0.009 0.000 1.217 416 G CA 0.598 45.692 45.100 -0.011 0.000 0.994 416 G HN 0.468 nan 8.290 nan 0.000 0.549 417 E N 1.411 121.624 120.200 0.022 0.000 2.331 417 E HA -0.134 4.217 4.350 0.001 0.000 0.199 417 E C 1.991 178.624 176.600 0.055 0.000 1.008 417 E CA 1.745 58.166 56.400 0.035 0.000 0.843 417 E CB -0.259 29.461 29.700 0.032 0.000 0.761 417 E HN 0.718 nan 8.360 nan 0.000 0.507 418 K N 0.459 120.902 120.400 0.071 0.000 2.459 418 K HA 0.183 4.503 4.320 0.001 0.000 0.193 418 K C 0.500 177.205 176.600 0.175 0.000 1.030 418 K CA 0.627 56.996 56.287 0.136 0.000 1.026 418 K CB 0.513 33.130 32.500 0.195 0.000 0.809 418 K HN 0.120 nan 8.250 nan 0.000 0.504 419 A N 2.597 125.470 122.820 0.089 0.000 2.842 419 A HA 0.339 4.660 4.320 0.001 0.000 0.339 419 A C -2.713 174.914 177.584 0.071 0.000 1.177 419 A CA -1.555 50.532 52.037 0.083 0.000 0.797 419 A CB 0.258 19.244 19.000 -0.024 0.000 1.094 419 A HN -0.093 nan 8.150 nan 0.000 0.474 420 P HA 0.061 nan 4.420 nan 0.000 0.269 420 P C -0.842 176.524 177.300 0.109 0.000 1.209 420 P CA 0.316 63.464 63.100 0.079 0.000 0.776 420 P CB 0.240 31.970 31.700 0.050 0.000 0.876 421 Y N 2.819 123.116 120.300 -0.006 0.000 2.434 421 Y HA 0.234 4.785 4.550 0.001 0.000 0.341 421 Y C 1.053 176.948 175.900 -0.009 0.000 0.965 421 Y CA -0.098 57.996 58.100 -0.011 0.000 1.205 421 Y CB 0.155 38.605 38.460 -0.016 0.000 1.121 421 Y HN 0.277 nan 8.280 nan 0.000 0.507 422 N N 4.064 122.590 118.700 -0.290 0.000 2.463 422 N HA 0.104 4.845 4.740 0.001 0.000 0.181 422 N C 1.137 176.498 175.510 -0.247 0.000 1.078 422 N CA 0.910 53.841 53.050 -0.198 0.000 0.902 422 N CB 0.216 38.617 38.487 -0.145 0.000 0.970 422 N HN 1.016 nan 8.380 nan 0.000 0.451 423 G N 2.352 110.841 108.800 -0.518 0.000 2.547 423 G HA2 -0.417 3.543 3.960 0.001 0.000 0.271 423 G HA3 -0.417 3.543 3.960 0.001 0.000 0.271 423 G C 0.843 175.629 174.900 -0.191 0.000 1.209 423 G CA 0.609 45.529 45.100 -0.300 0.000 0.959 423 G HN 0.454 nan 8.290 nan 0.000 0.563 424 R N 1.305 121.752 120.500 -0.088 0.000 2.120 424 R HA -0.070 4.271 4.340 0.001 0.000 0.234 424 R C 2.412 178.669 176.300 -0.072 0.000 1.123 424 R CA 2.230 58.291 56.100 -0.065 0.000 0.975 424 R CB -0.559 29.723 30.300 -0.031 0.000 0.866 424 R HN 0.765 nan 8.270 nan 0.000 0.446 425 K N 0.485 120.841 120.400 -0.074 0.000 2.360 425 K HA -0.091 4.230 4.320 0.001 0.000 0.201 425 K C 1.190 177.744 176.600 -0.076 0.000 1.046 425 K CA 1.286 57.534 56.287 -0.066 0.000 0.945 425 K CB 0.069 32.536 32.500 -0.055 0.000 0.750 425 K HN 0.230 nan 8.250 nan 0.000 0.464 426 E N 1.246 121.384 120.200 -0.104 0.000 2.153 426 E HA -0.053 4.298 4.350 0.001 0.000 0.194 426 E C 0.797 177.350 176.600 -0.077 0.000 0.988 426 E CA 0.617 56.958 56.400 -0.099 0.000 0.811 426 E CB -0.189 29.429 29.700 -0.136 0.000 0.746 426 E HN 0.459 nan 8.360 nan 0.000 0.466 427 I N 2.267 122.793 120.570 -0.074 0.000 2.556 427 I HA -0.019 4.152 4.170 0.001 0.000 0.284 427 I C 0.663 176.743 176.117 -0.061 0.000 1.114 427 I CA -0.430 60.832 61.300 -0.062 0.000 1.418 427 I CB 0.375 38.342 38.000 -0.054 0.000 1.394 427 I HN -0.275 nan 8.210 nan 0.000 0.552 428 K N 4.731 125.091 120.400 -0.067 0.000 2.447 428 K HA 0.279 4.599 4.320 0.001 0.000 0.281 428 K C 0.776 177.330 176.600 -0.075 0.000 1.031 428 K CA 1.082 57.321 56.287 -0.079 0.000 1.019 428 K CB 0.159 32.593 32.500 -0.110 0.000 0.918 428 K HN 0.809 nan 8.250 nan 0.000 0.476 429 G N 2.898 111.657 108.800 -0.068 0.000 2.232 429 G HA2 -0.194 3.767 3.960 0.001 0.000 0.226 429 G HA3 -0.194 3.767 3.960 0.001 0.000 0.226 429 G C -0.534 174.337 174.900 -0.048 0.000 0.996 429 G CA -0.250 44.814 45.100 -0.060 0.000 0.626 429 G HN 0.541 nan 8.290 nan 0.000 0.509 430 Q N 0.893 120.665 119.800 -0.047 0.000 2.290 430 Q HA 0.773 5.113 4.340 0.001 0.000 0.259 430 Q C 0.465 176.442 176.000 -0.038 0.000 0.941 430 Q CA 0.398 56.178 55.803 -0.040 0.000 0.912 430 Q CB 1.691 30.405 28.738 -0.040 0.000 1.244 430 Q HN 0.776 nan 8.270 nan 0.000 0.441 431 A N 0.000 122.801 122.820 -0.032 0.000 2.254 431 A HA 0.000 4.320 4.320 0.001 0.000 0.244 431 A CA 0.000 52.020 52.037 -0.029 0.000 0.836 431 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 431 A HN 0.000 nan 8.150 nan 0.000 0.486