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 1lny_1_A DATA FIRST_RESID 28 DATA SEQUENCE ATGSRVTVVL GAQWGDEGKG KVVDLLATDA DIVSRCQGGN NAGHTVVVDG DATA SEQUENCE KEYDFHLLPS GIINTKAVSF IGNGVVIHLP GLFEEAEKNE KKGLKDWEKR DATA SEQUENCE LIISDRAHLV FDFHQAVDGL QEVQRQAQEG KNIGTTKKGI GPTYSSKAAR DATA SEQUENCE TGLRICDLLS DFDEFSARFK NLAHQHQSMF PTLEIDVEGQ LKRLKGFAER DATA SEQUENCE IRPMVRDGVY FMYEALHGPP KKVLVEGANA ALLDIDFGTY PFVTSSNCTV DATA SEQUENCE GGVCTGLGIP PQNIGDVYGV VKAYTTRVGI GAFPTEQINE IGDLLQNRGH DATA SEQUENCE EWGVTTGRKR RCGWLDLMIL RYAHMVNGFT ALALTKLDIL DVLSEIKVGI DATA SEQUENCE SYKLNGKRIP YFPANQEILQ KVEVEYETLP GWKADTTGAR KWEDLPPQAQ DATA SEQUENCE SYVRFVENHM GVAVKWVGVG KSRESMIQLF 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 28 A HA 0.000 nan 4.320 nan 0.000 0.244 28 A C 0.000 177.622 177.584 0.063 0.000 1.274 28 A CA 0.000 52.060 52.037 0.038 0.000 0.836 28 A CB 0.000 19.018 19.000 0.030 0.000 0.831 29 T N 0.956 115.519 114.554 0.015 0.000 2.760 29 T HA 0.311 4.660 4.350 -0.001 0.000 0.269 29 T C 1.325 175.925 174.700 -0.167 0.000 1.047 29 T CA 2.749 64.849 62.100 0.000 0.000 1.139 29 T CB -0.779 68.074 68.868 -0.025 0.000 0.855 29 T HN 2.333 nan 8.240 nan 0.000 0.471 30 G N 0.674 109.312 108.800 -0.270 0.000 2.661 30 G HA2 -0.054 3.905 3.960 -0.001 0.000 0.685 30 G HA3 -0.054 3.905 3.960 -0.001 0.000 0.685 30 G C -0.085 174.618 174.900 -0.328 0.000 1.298 30 G CA -0.511 44.275 45.100 -0.522 0.000 0.855 30 G HN 0.844 nan 8.290 nan 0.000 0.560 31 S N -0.509 115.001 115.700 -0.317 0.000 2.608 31 S HA 0.696 5.166 4.470 -0.001 0.000 0.261 31 S C 0.479 174.974 174.600 -0.176 0.000 1.314 31 S CA -0.009 58.070 58.200 -0.202 0.000 0.992 31 S CB 1.258 64.353 63.200 -0.175 0.000 0.935 31 S HN 0.833 nan 8.310 nan 0.000 0.564 32 R N -0.011 120.418 120.500 -0.118 0.000 2.604 32 R HA 0.618 4.958 4.340 -0.001 0.000 0.287 32 R C -0.272 175.983 176.300 -0.074 0.000 0.970 32 R CA -0.952 55.093 56.100 -0.090 0.000 0.946 32 R CB 1.631 31.889 30.300 -0.071 0.000 1.127 32 R HN 0.677 nan 8.270 nan 0.000 0.473 33 V N -0.799 119.080 119.914 -0.059 0.000 2.904 33 V HA 0.495 4.614 4.120 -0.001 0.000 0.305 33 V C -0.057 176.008 176.094 -0.049 0.000 1.067 33 V CA -0.380 61.895 62.300 -0.042 0.000 1.044 33 V CB 1.786 33.598 31.823 -0.017 0.000 1.050 33 V HN 0.639 nan 8.190 nan 0.000 0.475 34 T N 3.267 117.798 114.554 -0.039 0.000 2.795 34 T HA 0.639 4.988 4.350 -0.001 0.000 0.282 34 T C -0.341 174.322 174.700 -0.061 0.000 0.980 34 T CA -0.267 61.788 62.100 -0.075 0.000 1.012 34 T CB 1.239 70.101 68.868 -0.009 0.000 0.936 34 T HN 0.741 nan 8.240 nan 0.000 0.457 35 V N 3.722 123.565 119.914 -0.119 0.000 2.555 35 V HA 0.556 4.675 4.120 -0.001 0.000 0.302 35 V C -0.301 175.791 176.094 -0.003 0.000 1.038 35 V CA -0.825 61.451 62.300 -0.041 0.000 0.887 35 V CB 1.976 33.787 31.823 -0.019 0.000 0.991 35 V HN 0.666 nan 8.190 nan 0.000 0.434 36 V N 6.136 126.085 119.914 0.057 0.000 2.376 36 V HA 0.526 4.645 4.120 -0.001 0.000 0.287 36 V C -0.347 175.789 176.094 0.069 0.000 1.015 36 V CA -0.297 62.058 62.300 0.092 0.000 0.834 36 V CB 1.343 33.195 31.823 0.049 0.000 1.001 36 V HN 0.643 nan 8.190 nan 0.000 0.428 37 L N 3.338 124.624 121.223 0.105 0.000 2.341 37 L HA 0.771 5.111 4.340 -0.001 0.000 0.267 37 L C 0.828 177.748 176.870 0.082 0.000 1.009 37 L CA -0.758 54.156 54.840 0.124 0.000 0.819 37 L CB 2.003 44.205 42.059 0.238 0.000 1.323 37 L HN 0.702 nan 8.230 nan 0.000 0.425 38 G N 0.230 109.074 108.800 0.074 0.000 2.364 38 G HA2 0.406 4.365 3.960 -0.001 0.000 0.267 38 G HA3 0.406 4.365 3.960 -0.001 0.000 0.267 38 G C 0.525 175.478 174.900 0.088 0.000 1.233 38 G CA 0.216 45.342 45.100 0.043 0.000 0.885 38 G HN 0.838 nan 8.290 nan 0.000 0.490 39 A N 2.222 125.064 122.820 0.037 0.000 2.147 39 A HA 0.258 4.577 4.320 -0.001 0.000 0.211 39 A C 1.495 179.071 177.584 -0.012 0.000 1.160 39 A CA 0.801 52.896 52.037 0.098 0.000 0.781 39 A CB 0.213 19.194 19.000 -0.032 0.000 0.842 39 A HN 0.674 nan 8.150 nan 0.000 0.475 40 Q N -2.372 117.388 119.800 -0.068 0.000 3.079 40 Q HA 0.241 4.580 4.340 -0.001 0.000 0.210 40 Q C -0.136 175.723 176.000 -0.235 0.000 1.169 40 Q CA -0.603 55.082 55.803 -0.197 0.000 0.315 40 Q CB 0.322 29.013 28.738 -0.078 0.000 5.815 40 Q HN 0.606 nan 8.270 nan 0.000 0.311 41 W N 1.302 122.587 121.300 -0.024 0.000 2.764 41 W HA 0.483 5.142 4.660 -0.001 0.000 0.427 41 W C -0.014 176.499 176.519 -0.010 0.000 0.896 41 W CA 0.717 58.047 57.345 -0.025 0.000 2.307 41 W CB 0.345 29.743 29.460 -0.102 0.000 1.192 41 W HN 0.741 nan 8.180 nan 0.000 0.731 42 G N 1.421 110.319 108.800 0.163 0.000 2.712 42 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.683 42 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.683 42 G C -0.035 174.915 174.900 0.083 0.000 1.320 42 G CA -0.485 44.690 45.100 0.126 0.000 0.847 42 G HN 0.133 nan 8.290 nan 0.000 0.553 43 D N -0.804 119.641 120.400 0.075 0.000 2.708 43 D HA -0.149 4.491 4.640 -0.001 0.000 0.236 43 D C 1.104 177.395 176.300 -0.015 0.000 1.146 43 D CA 1.681 55.706 54.000 0.042 0.000 0.662 43 D CB -0.805 40.021 40.800 0.045 0.000 1.059 43 D HN 0.761 nan 8.370 nan 0.000 0.428 44 E N -0.303 119.879 120.200 -0.031 0.000 2.385 44 E HA 0.293 4.643 4.350 -0.001 0.000 0.194 44 E C 1.723 178.279 176.600 -0.074 0.000 1.013 44 E CA 0.829 57.189 56.400 -0.066 0.000 0.866 44 E CB 0.344 30.008 29.700 -0.061 0.000 0.832 44 E HN 0.488 nan 8.360 nan 0.000 0.500 45 G N 0.826 109.582 108.800 -0.074 0.000 2.157 45 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.118 45 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.118 45 G C 0.643 175.470 174.900 -0.122 0.000 1.032 45 G CA 0.072 45.125 45.100 -0.079 0.000 0.697 45 G HN 0.118 nan 8.290 nan 0.000 0.495 46 K N 0.035 120.327 120.400 -0.180 0.000 2.103 46 K HA -0.049 4.270 4.320 -0.001 0.000 0.207 46 K C 2.733 179.182 176.600 -0.253 0.000 1.048 46 K CA 1.482 57.621 56.287 -0.247 0.000 0.930 46 K CB -0.212 32.063 32.500 -0.374 0.000 0.716 46 K HN 0.418 nan 8.250 nan 0.000 0.444 47 G N 2.010 110.661 108.800 -0.249 0.000 2.421 47 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.216 47 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.216 47 G C 1.430 176.307 174.900 -0.038 0.000 1.171 47 G CA 0.994 46.051 45.100 -0.070 0.000 0.775 47 G HN 0.269 nan 8.290 nan 0.000 0.543 48 K N 0.088 120.456 120.400 -0.052 0.000 2.063 48 K HA -0.070 4.249 4.320 -0.001 0.000 0.208 48 K C 2.508 179.033 176.600 -0.124 0.000 1.048 48 K CA 1.531 57.784 56.287 -0.057 0.000 0.928 48 K CB -0.262 32.207 32.500 -0.052 0.000 0.713 48 K HN 0.201 nan 8.250 nan 0.000 0.442 49 V N 0.768 120.578 119.914 -0.173 0.000 2.307 49 V HA -0.212 3.908 4.120 -0.001 0.000 0.245 49 V C 2.380 178.324 176.094 -0.250 0.000 1.045 49 V CA 1.532 63.662 62.300 -0.283 0.000 1.024 49 V CB -0.192 31.466 31.823 -0.275 0.000 0.651 49 V HN 0.176 nan 8.190 nan 0.000 0.449 50 V N 0.814 120.633 119.914 -0.157 0.000 2.332 50 V HA -0.315 3.804 4.120 -0.001 0.000 0.248 50 V C 2.448 178.488 176.094 -0.090 0.000 1.055 50 V CA 2.406 64.643 62.300 -0.106 0.000 1.038 50 V CB -0.745 31.036 31.823 -0.069 0.000 0.651 50 V HN 0.741 nan 8.190 nan 0.000 0.450 51 D N 0.007 120.366 120.400 -0.068 0.000 2.104 51 D HA -0.211 4.429 4.640 -0.001 0.000 0.194 51 D C 2.184 178.445 176.300 -0.065 0.000 0.994 51 D CA 1.727 55.703 54.000 -0.039 0.000 0.830 51 D CB 0.078 40.885 40.800 0.011 0.000 0.959 51 D HN 0.360 nan 8.370 nan 0.000 0.452 52 L N 0.920 122.073 121.223 -0.118 0.000 2.017 52 L HA -0.106 4.233 4.340 -0.001 0.000 0.208 52 L C 2.440 179.227 176.870 -0.138 0.000 1.073 52 L CA 1.380 56.133 54.840 -0.144 0.000 0.745 52 L CB -0.650 41.254 42.059 -0.258 0.000 0.894 52 L HN 0.110 nan 8.230 nan 0.000 0.432 53 L N -0.723 120.390 121.223 -0.182 0.000 2.217 53 L HA -0.054 4.286 4.340 -0.001 0.000 0.211 53 L C 2.493 179.340 176.870 -0.037 0.000 1.107 53 L CA 0.816 55.591 54.840 -0.107 0.000 0.783 53 L CB -0.771 41.220 42.059 -0.114 0.000 0.919 53 L HN 0.355 nan 8.230 nan 0.000 0.442 54 A N 0.115 122.908 122.820 -0.044 0.000 2.172 54 A HA -0.152 4.168 4.320 -0.001 0.000 0.216 54 A C 2.348 179.923 177.584 -0.015 0.000 1.154 54 A CA 1.593 53.615 52.037 -0.025 0.000 0.701 54 A CB -0.800 18.178 19.000 -0.037 0.000 0.789 54 A HN 0.534 nan 8.150 nan 0.000 0.465 55 T N -0.914 113.632 114.554 -0.013 0.000 2.803 55 T HA -0.182 4.168 4.350 -0.001 0.000 0.269 55 T C 0.941 175.644 174.700 0.005 0.000 1.052 55 T CA 1.541 63.640 62.100 -0.002 0.000 1.136 55 T CB -0.347 68.523 68.868 0.004 0.000 0.864 55 T HN 0.628 nan 8.240 nan 0.000 0.467 56 D N 0.741 121.146 120.400 0.009 0.000 2.623 56 D HA 0.485 5.124 4.640 -0.001 0.000 0.252 56 D C 0.080 176.385 176.300 0.008 0.000 1.294 56 D CA -0.538 53.469 54.000 0.011 0.000 0.824 56 D CB -0.159 40.652 40.800 0.018 0.000 1.070 56 D HN 0.592 nan 8.370 nan 0.000 0.487 57 A N 0.131 122.955 122.820 0.006 0.000 2.303 57 A HA 0.442 4.761 4.320 -0.001 0.000 0.317 57 A C 0.585 178.171 177.584 0.004 0.000 1.149 57 A CA -0.582 51.459 52.037 0.006 0.000 0.822 57 A CB 1.041 20.046 19.000 0.008 0.000 1.131 57 A HN 0.005 nan 8.150 nan 0.000 0.493 58 D N 0.527 120.927 120.400 -0.001 0.000 2.277 58 D HA 0.153 4.792 4.640 -0.001 0.000 0.209 58 D C 0.008 176.321 176.300 0.020 0.000 0.970 58 D CA 1.348 55.347 54.000 -0.001 0.000 0.874 58 D CB 0.371 41.157 40.800 -0.025 0.000 0.982 58 D HN 0.512 nan 8.370 nan 0.000 0.504 59 I N 1.231 121.817 120.570 0.027 0.000 2.534 59 I HA 0.199 4.368 4.170 -0.001 0.000 0.288 59 I C -1.044 175.121 176.117 0.081 0.000 1.077 59 I CA -0.772 60.573 61.300 0.075 0.000 1.051 59 I CB 3.079 41.125 38.000 0.076 0.000 1.234 59 I HN -0.392 nan 8.210 nan 0.000 0.425 60 V N 4.702 124.673 119.914 0.095 0.000 2.409 60 V HA 0.618 4.737 4.120 -0.001 0.000 0.291 60 V C -0.077 176.088 176.094 0.118 0.000 1.020 60 V CA -0.384 61.958 62.300 0.071 0.000 0.848 60 V CB 1.629 33.458 31.823 0.010 0.000 0.990 60 V HN 0.884 nan 8.190 nan 0.000 0.430 61 S N 5.180 120.960 115.700 0.133 0.000 2.627 61 S HA 0.791 5.261 4.470 -0.001 0.000 0.283 61 S C -0.945 173.700 174.600 0.076 0.000 1.127 61 S CA -1.168 57.125 58.200 0.154 0.000 0.863 61 S CB 2.702 66.119 63.200 0.362 0.000 1.121 61 S HN 0.484 nan 8.310 nan 0.000 0.479 62 R N 0.286 120.793 120.500 0.012 0.000 2.532 62 R HA 0.514 4.853 4.340 -0.001 0.000 0.295 62 R C 0.535 176.830 176.300 -0.009 0.000 0.968 62 R CA -0.425 55.679 56.100 0.006 0.000 0.916 62 R CB 1.083 31.367 30.300 -0.026 0.000 1.124 62 R HN 1.030 nan 8.270 nan 0.000 0.463 63 C N -0.867 118.454 119.300 0.034 0.000 3.270 63 C HA 0.392 4.851 4.460 -0.001 0.000 0.369 63 C C 0.235 175.256 174.990 0.052 0.000 1.326 63 C CA -0.271 58.772 59.018 0.043 0.000 1.846 63 C CB 0.600 28.384 27.740 0.072 0.000 2.534 63 C HN 0.486 nan 8.230 nan 0.000 0.649 64 Q N 0.422 120.263 119.800 0.067 0.000 2.553 64 Q HA 0.572 4.912 4.340 -0.001 0.000 0.293 64 Q C 0.170 176.246 176.000 0.125 0.000 1.038 64 Q CA 0.735 56.602 55.803 0.107 0.000 0.777 64 Q CB 1.593 30.380 28.738 0.081 0.000 1.487 64 Q HN 0.886 nan 8.270 nan 0.000 0.426 65 G N -0.525 108.408 108.800 0.222 0.000 2.693 65 G HA2 0.089 4.049 3.960 -0.001 0.000 0.226 65 G HA3 0.089 4.049 3.960 -0.001 0.000 0.226 65 G C -0.113 174.845 174.900 0.098 0.000 1.354 65 G CA 0.018 45.239 45.100 0.202 0.000 0.873 65 G HN 1.022 nan 8.290 nan 0.000 0.562 66 G N -1.720 107.110 108.800 0.051 0.000 2.896 66 G HA2 0.637 4.597 3.960 -0.001 0.000 0.247 66 G HA3 0.637 4.597 3.960 -0.001 0.000 0.247 66 G C 0.462 175.355 174.900 -0.012 0.000 1.187 66 G CA 0.692 45.782 45.100 -0.017 0.000 0.837 66 G HN 1.737 nan 8.290 nan 0.000 0.559 67 N N 0.752 119.438 118.700 -0.023 0.000 2.413 67 N HA -0.011 4.729 4.740 -0.001 0.000 0.207 67 N C 1.046 176.546 175.510 -0.018 0.000 1.206 67 N CA 0.660 53.710 53.050 -0.001 0.000 0.832 67 N CB -0.236 38.234 38.487 -0.027 0.000 1.037 67 N HN 0.421 nan 8.380 nan 0.000 0.467 68 N N -0.018 118.681 118.700 -0.002 0.000 2.457 68 N HA -0.017 4.723 4.740 -0.001 0.000 0.180 68 N C 0.288 175.825 175.510 0.046 0.000 1.050 68 N CA 0.244 53.300 53.050 0.010 0.000 0.906 68 N CB -0.283 38.222 38.487 0.029 0.000 0.968 68 N HN 0.304 nan 8.380 nan 0.000 0.445 69 A N -0.082 122.761 122.820 0.038 0.000 2.322 69 A HA 0.683 5.003 4.320 -0.001 0.000 0.269 69 A C 0.386 177.974 177.584 0.006 0.000 1.094 69 A CA -0.049 51.982 52.037 -0.010 0.000 0.807 69 A CB 0.414 19.335 19.000 -0.133 0.000 1.047 69 A HN 0.342 nan 8.150 nan 0.000 0.487 70 G N 0.815 109.591 108.800 -0.039 0.000 2.753 70 G HA2 0.565 4.524 3.960 -0.001 0.000 0.282 70 G HA3 0.565 4.524 3.960 -0.001 0.000 0.282 70 G C -1.160 173.777 174.900 0.062 0.000 1.512 70 G CA -0.384 44.707 45.100 -0.015 0.000 1.076 70 G HN 0.849 nan 8.290 nan 0.000 0.545 71 H N 1.358 120.374 119.070 -0.089 0.000 2.589 71 H HA 0.438 4.994 4.556 -0.001 0.000 0.335 71 H C -0.376 174.918 175.328 -0.057 0.000 1.019 71 H CA -0.790 55.243 56.048 -0.025 0.000 1.213 71 H CB 2.087 31.875 29.762 0.043 0.000 1.472 71 H HN 0.358 nan 8.280 nan 0.000 0.508 72 T N 3.688 118.291 114.554 0.083 0.000 2.806 72 T HA 0.310 4.660 4.350 -0.001 0.000 0.290 72 T C 0.033 174.765 174.700 0.053 0.000 0.966 72 T CA -0.611 61.495 62.100 0.011 0.000 1.060 72 T CB 1.018 69.888 68.868 0.003 0.000 0.927 72 T HN 0.186 nan 8.240 nan 0.000 0.485 73 V N 3.745 123.698 119.914 0.065 0.000 2.540 73 V HA 0.532 4.652 4.120 -0.001 0.000 0.302 73 V C -0.461 175.729 176.094 0.159 0.000 1.035 73 V CA -0.786 61.607 62.300 0.155 0.000 0.873 73 V CB 2.099 34.101 31.823 0.298 0.000 0.992 73 V HN 0.693 nan 8.190 nan 0.000 0.428 74 V N 5.430 125.415 119.914 0.117 0.000 2.380 74 V HA 0.594 4.714 4.120 -0.001 0.000 0.286 74 V C -0.548 175.604 176.094 0.097 0.000 1.015 74 V CA -0.364 61.983 62.300 0.079 0.000 0.834 74 V CB 1.687 33.530 31.823 0.033 0.000 1.009 74 V HN 0.635 nan 8.190 nan 0.000 0.428 75 V N 2.327 122.320 119.914 0.133 0.000 2.925 75 V HA 0.502 4.621 4.120 -0.001 0.000 0.311 75 V C -0.301 175.851 176.094 0.098 0.000 1.104 75 V CA -1.031 61.345 62.300 0.127 0.000 0.954 75 V CB 2.016 33.947 31.823 0.180 0.000 1.022 75 V HN 0.849 nan 8.190 nan 0.000 0.427 76 D N 3.109 123.551 120.400 0.070 0.000 2.755 76 D HA -0.110 4.529 4.640 -0.001 0.000 0.227 76 D C 1.275 177.591 176.300 0.026 0.000 1.211 76 D CA 1.815 55.846 54.000 0.052 0.000 0.663 76 D CB -0.903 39.937 40.800 0.067 0.000 0.983 76 D HN 1.559 nan 8.370 nan 0.000 0.407 77 G N -0.031 108.775 108.800 0.010 0.000 2.233 77 G HA2 -0.394 3.566 3.960 -0.001 0.000 0.270 77 G HA3 -0.394 3.566 3.960 -0.001 0.000 0.270 77 G C 0.189 175.053 174.900 -0.059 0.000 1.011 77 G CA 0.796 45.887 45.100 -0.016 0.000 0.762 77 G HN 0.531 nan 8.290 nan 0.000 0.511 78 K N -0.084 120.264 120.400 -0.088 0.000 2.397 78 K HA 0.469 4.788 4.320 -0.001 0.000 0.253 78 K C -0.585 175.812 176.600 -0.337 0.000 0.932 78 K CA -0.673 55.460 56.287 -0.257 0.000 0.795 78 K CB 2.169 34.473 32.500 -0.326 0.000 1.159 78 K HN 0.259 nan 8.250 nan 0.000 0.424 79 E N 3.453 123.413 120.200 -0.399 0.000 2.129 79 E HA 0.231 4.581 4.350 -0.001 0.000 0.268 79 E C -1.403 174.936 176.600 -0.434 0.000 0.900 79 E CA -0.568 55.656 56.400 -0.294 0.000 0.755 79 E CB 0.698 30.307 29.700 -0.152 0.000 1.117 79 E HN 0.377 nan 8.360 nan 0.000 0.410 80 Y N 2.210 122.385 120.300 -0.209 0.000 2.457 80 Y HA 0.302 4.851 4.550 -0.001 0.000 0.333 80 Y C -0.065 175.492 175.900 -0.571 0.000 1.119 80 Y CA -0.892 56.936 58.100 -0.454 0.000 1.143 80 Y CB 1.422 39.473 38.460 -0.682 0.000 1.230 80 Y HN 0.417 nan 8.280 nan 0.000 0.469 81 D N 1.377 121.465 120.400 -0.520 0.000 2.421 81 D HA 0.252 4.891 4.640 -0.001 0.000 0.254 81 D C -1.354 174.518 176.300 -0.713 0.000 1.238 81 D CA -0.300 53.414 54.000 -0.476 0.000 0.919 81 D CB 0.605 41.283 40.800 -0.203 0.000 1.152 81 D HN 0.145 nan 8.370 nan 0.000 0.552 82 F N 1.022 120.769 119.950 -0.339 0.000 2.378 82 F HA 0.367 4.894 4.527 -0.001 0.000 0.325 82 F C 1.706 177.031 175.800 -0.791 0.000 1.097 82 F CA -0.472 57.278 58.000 -0.416 0.000 1.079 82 F CB 1.174 40.056 39.000 -0.197 0.000 1.240 82 F HN 0.384 nan 8.300 nan 0.000 0.519 83 H N 0.426 119.524 119.070 0.047 0.000 2.089 83 H HA 0.284 4.839 4.556 -0.001 0.000 0.206 83 H C 1.444 176.705 175.328 -0.111 0.000 0.872 83 H CA 0.432 56.424 56.048 -0.094 0.000 0.979 83 H CB 0.636 30.356 29.762 -0.071 0.000 1.266 83 H HN 0.480 nan 8.280 nan 0.000 0.389 84 L N 0.950 122.188 121.223 0.025 0.000 2.577 84 L HA 0.250 4.590 4.340 -0.001 0.000 0.225 84 L C 0.235 177.041 176.870 -0.106 0.000 1.053 84 L CA 0.177 54.980 54.840 -0.061 0.000 0.866 84 L CB 0.731 42.733 42.059 -0.095 0.000 1.132 84 L HN -0.093 nan 8.230 nan 0.000 0.486 85 L N 1.829 122.984 121.223 -0.114 0.000 2.410 85 L HA 0.172 4.511 4.340 -0.001 0.000 0.273 85 L C -2.098 174.616 176.870 -0.259 0.000 1.144 85 L CA -1.808 52.909 54.840 -0.205 0.000 0.863 85 L CB 0.076 41.979 42.059 -0.260 0.000 1.140 85 L HN -0.216 nan 8.230 nan 0.000 0.463 86 P HA 0.022 nan 4.420 nan 0.000 0.265 86 P C 0.421 177.480 177.300 -0.401 0.000 1.193 86 P CA 0.158 63.140 63.100 -0.196 0.000 0.765 86 P CB 0.762 32.393 31.700 -0.115 0.000 0.823 87 S N 2.469 118.021 115.700 -0.247 0.000 2.440 87 S HA -0.136 4.333 4.470 -0.001 0.000 0.240 87 S C 1.981 176.365 174.600 -0.360 0.000 1.014 87 S CA 1.669 59.695 58.200 -0.291 0.000 0.980 87 S CB -0.812 62.421 63.200 0.055 0.000 0.775 87 S HN 0.756 nan 8.310 nan 0.000 0.499 88 G N 0.509 109.154 108.800 -0.259 0.000 2.920 88 G HA2 -0.005 3.954 3.960 -0.001 0.000 0.208 88 G HA3 -0.005 3.954 3.960 -0.001 0.000 0.208 88 G C 1.104 175.866 174.900 -0.230 0.000 1.159 88 G CA -0.176 44.813 45.100 -0.184 0.000 0.784 88 G HN 0.460 nan 8.290 nan 0.000 0.535 89 I N 1.033 121.365 120.570 -0.396 0.000 2.502 89 I HA -0.161 4.008 4.170 -0.001 0.000 0.258 89 I C 2.130 178.110 176.117 -0.230 0.000 1.172 89 I CA 0.728 61.837 61.300 -0.319 0.000 1.430 89 I CB 0.095 37.810 38.000 -0.475 0.000 1.086 89 I HN 0.072 nan 8.210 nan 0.000 0.440 90 I N 0.154 120.558 120.570 -0.277 0.000 2.394 90 I HA -0.179 3.990 4.170 -0.001 0.000 0.251 90 I C 1.058 177.126 176.117 -0.082 0.000 1.136 90 I CA 0.730 61.918 61.300 -0.186 0.000 1.425 90 I CB -1.709 36.173 38.000 -0.196 0.000 1.079 90 I HN 0.331 nan 8.210 nan 0.000 0.425 91 N N 1.794 120.453 118.700 -0.069 0.000 2.415 91 N HA -0.027 4.712 4.740 -0.001 0.000 0.250 91 N C 1.300 176.803 175.510 -0.010 0.000 1.127 91 N CA 0.396 53.430 53.050 -0.027 0.000 0.945 91 N CB 0.651 39.124 38.487 -0.024 0.000 1.196 91 N HN 0.219 nan 8.380 nan 0.000 0.499 92 T N 1.040 115.599 114.554 0.007 0.000 2.929 92 T HA -0.230 4.119 4.350 -0.001 0.000 0.271 92 T C 1.211 175.922 174.700 0.019 0.000 1.085 92 T CA 1.361 63.472 62.100 0.020 0.000 1.125 92 T CB -0.153 68.733 68.868 0.029 0.000 0.874 92 T HN 0.590 nan 8.240 nan 0.000 0.494 93 K N 1.394 121.803 120.400 0.014 0.000 2.437 93 K HA 0.626 4.945 4.320 -0.001 0.000 0.198 93 K C 0.399 177.008 176.600 0.015 0.000 1.024 93 K CA -0.146 56.149 56.287 0.014 0.000 1.148 93 K CB 0.120 32.627 32.500 0.012 0.000 0.860 93 K HN 0.439 nan 8.250 nan 0.000 0.515 94 A N 0.154 122.984 122.820 0.016 0.000 2.384 94 A HA 0.675 4.995 4.320 -0.001 0.000 0.312 94 A C -1.077 176.529 177.584 0.038 0.000 1.113 94 A CA -0.871 51.179 52.037 0.022 0.000 0.779 94 A CB 1.645 20.652 19.000 0.010 0.000 1.307 94 A HN 0.023 nan 8.150 nan 0.000 0.436 95 V N 1.724 121.676 119.914 0.064 0.000 2.350 95 V HA 0.366 4.486 4.120 -0.001 0.000 0.276 95 V C 0.320 176.486 176.094 0.119 0.000 1.028 95 V CA -0.333 62.029 62.300 0.102 0.000 0.860 95 V CB 1.085 33.007 31.823 0.165 0.000 0.990 95 V HN 0.820 nan 8.190 nan 0.000 0.453 96 S N 5.235 120.988 115.700 0.089 0.000 2.513 96 S HA 0.626 5.096 4.470 -0.001 0.000 0.276 96 S C -0.689 174.005 174.600 0.157 0.000 1.254 96 S CA -0.196 58.051 58.200 0.078 0.000 1.053 96 S CB 0.548 63.743 63.200 -0.008 0.000 0.958 96 S HN 0.559 nan 8.310 nan 0.000 0.491 97 F N 3.470 123.406 119.950 -0.023 0.000 2.547 97 F HA 0.597 5.123 4.527 -0.001 0.000 0.316 97 F C -1.182 174.593 175.800 -0.042 0.000 1.121 97 F CA -1.197 56.767 58.000 -0.060 0.000 0.911 97 F CB 0.807 39.815 39.000 0.013 0.000 1.179 97 F HN 0.418 nan 8.300 nan 0.000 0.443 98 I N 6.036 126.166 120.570 -0.732 0.000 2.330 98 I HA 0.372 4.542 4.170 -0.001 0.000 0.286 98 I C 0.821 176.349 176.117 -0.982 0.000 1.025 98 I CA -0.541 60.385 61.300 -0.623 0.000 1.197 98 I CB 0.904 38.699 38.000 -0.343 0.000 1.358 98 I HN 0.778 nan 8.210 nan 0.000 0.467 99 G N 4.433 112.769 108.800 -0.773 0.000 2.683 99 G HA2 -0.048 3.911 3.960 -0.001 0.000 0.260 99 G HA3 -0.048 3.911 3.960 -0.001 0.000 0.260 99 G C 1.012 175.791 174.900 -0.201 0.000 1.238 99 G CA -0.468 44.340 45.100 -0.488 0.000 0.934 99 G HN 0.795 nan 8.290 nan 0.000 0.534 100 N N -0.309 118.373 118.700 -0.032 0.000 2.453 100 N HA -0.080 4.660 4.740 -0.001 0.000 0.183 100 N C 1.794 177.335 175.510 0.051 0.000 1.041 100 N CA 1.101 54.173 53.050 0.036 0.000 0.900 100 N CB -0.105 38.443 38.487 0.102 0.000 0.961 100 N HN 0.495 nan 8.380 nan 0.000 0.443 101 G N 0.806 109.633 108.800 0.045 0.000 2.623 101 G HA2 0.086 4.046 3.960 -0.001 0.000 0.214 101 G HA3 0.086 4.046 3.960 -0.001 0.000 0.214 101 G C 0.610 175.567 174.900 0.096 0.000 1.138 101 G CA -0.108 45.044 45.100 0.086 0.000 0.794 101 G HN 0.163 nan 8.290 nan 0.000 0.535 102 V N 1.165 121.087 119.914 0.014 0.000 2.811 102 V HA 0.315 4.435 4.120 -0.001 0.000 0.302 102 V C 0.475 176.504 176.094 -0.109 0.000 1.063 102 V CA -0.654 61.632 62.300 -0.024 0.000 1.088 102 V CB 1.505 33.282 31.823 -0.077 0.000 0.982 102 V HN 0.208 nan 8.190 nan 0.000 0.485 103 V N 3.488 123.285 119.914 -0.194 0.000 2.398 103 V HA 0.654 4.774 4.120 -0.001 0.000 0.286 103 V C -0.464 175.512 176.094 -0.197 0.000 1.026 103 V CA -0.565 61.556 62.300 -0.297 0.000 0.868 103 V CB 1.175 32.649 31.823 -0.582 0.000 0.982 103 V HN 0.620 nan 8.190 nan 0.000 0.443 104 I N 4.402 124.867 120.570 -0.174 0.000 2.404 104 I HA 0.463 4.633 4.170 -0.001 0.000 0.293 104 I C -0.623 175.423 176.117 -0.119 0.000 0.992 104 I CA -0.605 60.610 61.300 -0.143 0.000 1.149 104 I CB 1.618 39.531 38.000 -0.146 0.000 1.315 104 I HN 0.780 nan 8.210 nan 0.000 0.446 105 H N 6.143 125.095 119.070 -0.196 0.000 2.673 105 H HA 0.395 4.951 4.556 -0.001 0.000 0.293 105 H C 0.396 175.599 175.328 -0.208 0.000 1.065 105 H CA -0.414 55.528 56.048 -0.178 0.000 1.236 105 H CB 0.911 30.590 29.762 -0.138 0.000 1.389 105 H HN 0.581 nan 8.280 nan 0.000 0.481 106 L N 5.511 126.431 121.223 -0.504 0.000 1.997 106 L HA -0.141 4.198 4.340 -0.001 0.000 0.216 106 L C -0.622 175.782 176.870 -0.776 0.000 1.074 106 L CA 1.344 55.794 54.840 -0.650 0.000 0.763 106 L CB -1.401 40.165 42.059 -0.822 0.000 0.890 106 L HN 0.540 nan 8.230 nan 0.000 0.434 107 P HA -0.168 nan 4.420 nan 0.000 0.214 107 P C 1.591 178.816 177.300 -0.125 0.000 1.163 107 P CA 1.937 64.816 63.100 -0.369 0.000 0.889 107 P CB -0.244 31.324 31.700 -0.221 0.000 0.790 108 G N -0.245 108.500 108.800 -0.092 0.000 2.442 108 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.219 108 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.219 108 G C 1.471 176.328 174.900 -0.071 0.000 1.141 108 G CA 0.661 45.788 45.100 0.045 0.000 0.763 108 G HN 0.221 nan 8.290 nan 0.000 0.554 109 L N -0.233 120.871 121.223 -0.198 0.000 1.989 109 L HA 0.077 4.417 4.340 -0.001 0.000 0.211 109 L C 2.508 179.136 176.870 -0.404 0.000 1.071 109 L CA 1.799 56.428 54.840 -0.352 0.000 0.749 109 L CB -0.770 40.955 42.059 -0.557 0.000 0.890 109 L HN 0.215 nan 8.230 nan 0.000 0.431 110 F N -0.007 119.878 119.950 -0.109 0.000 2.325 110 F HA -0.076 4.451 4.527 -0.001 0.000 0.299 110 F C 2.384 178.174 175.800 -0.016 0.000 1.090 110 F CA 1.157 59.145 58.000 -0.019 0.000 1.392 110 F CB -0.375 38.702 39.000 0.129 0.000 1.053 110 F HN 0.208 nan 8.300 nan 0.000 0.521 111 E N 0.067 120.344 120.200 0.129 0.000 2.152 111 E HA -0.218 4.131 4.350 -0.001 0.000 0.192 111 E C 2.046 178.662 176.600 0.028 0.000 0.983 111 E CA 1.038 57.493 56.400 0.092 0.000 0.818 111 E CB -0.187 29.561 29.700 0.080 0.000 0.758 111 E HN 0.489 nan 8.360 nan 0.000 0.467 112 E N 0.701 120.887 120.200 -0.022 0.000 2.107 112 E HA -0.145 4.205 4.350 -0.001 0.000 0.191 112 E C 2.000 178.531 176.600 -0.115 0.000 0.982 112 E CA 0.836 57.224 56.400 -0.020 0.000 0.809 112 E CB 0.005 29.710 29.700 0.008 0.000 0.756 112 E HN 0.201 nan 8.360 nan 0.000 0.459 113 A N 1.029 123.677 122.820 -0.287 0.000 1.930 113 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 113 A C 1.870 179.286 177.584 -0.280 0.000 1.175 113 A CA 1.409 53.083 52.037 -0.605 0.000 0.627 113 A CB -0.342 17.914 19.000 -1.239 0.000 0.815 113 A HN 0.290 nan 8.150 nan 0.000 0.443 114 E N -0.168 120.006 120.200 -0.044 0.000 2.107 114 E HA -0.116 4.234 4.350 -0.001 0.000 0.191 114 E C 1.893 178.524 176.600 0.052 0.000 0.982 114 E CA 1.014 57.459 56.400 0.075 0.000 0.809 114 E CB -0.106 29.671 29.700 0.127 0.000 0.756 114 E HN 0.534 nan 8.360 nan 0.000 0.459 115 K N 0.567 120.984 120.400 0.030 0.000 2.280 115 K HA -0.058 4.262 4.320 -0.001 0.000 0.202 115 K C 1.581 178.205 176.600 0.040 0.000 1.047 115 K CA 0.729 57.037 56.287 0.033 0.000 0.942 115 K CB 0.062 32.579 32.500 0.028 0.000 0.739 115 K HN 0.068 nan 8.250 nan 0.000 0.457 116 N N 0.607 119.330 118.700 0.039 0.000 2.405 116 N HA -0.042 4.697 4.740 -0.001 0.000 0.175 116 N C 1.171 176.760 175.510 0.131 0.000 1.051 116 N CA 0.538 53.653 53.050 0.108 0.000 0.899 116 N CB 0.397 38.961 38.487 0.129 0.000 1.000 116 N HN 0.283 nan 8.380 nan 0.000 0.451 117 E N 1.284 121.542 120.200 0.097 0.000 2.110 117 E HA -0.095 4.254 4.350 -0.001 0.000 0.193 117 E C 1.078 177.760 176.600 0.137 0.000 0.988 117 E CA 0.921 57.417 56.400 0.160 0.000 0.804 117 E CB 0.040 29.866 29.700 0.210 0.000 0.745 117 E HN 0.275 nan 8.360 nan 0.000 0.458 118 K N 0.572 121.034 120.400 0.104 0.000 2.574 118 K HA -0.045 4.274 4.320 -0.001 0.000 0.193 118 K C 1.142 177.785 176.600 0.071 0.000 1.035 118 K CA 0.601 56.935 56.287 0.078 0.000 0.982 118 K CB 0.161 32.695 32.500 0.057 0.000 0.795 118 K HN -0.036 nan 8.250 nan 0.000 0.491 119 K N -0.840 119.623 120.400 0.105 0.000 2.413 119 K HA 0.121 4.441 4.320 -0.001 0.000 0.204 119 K C 0.655 177.362 176.600 0.179 0.000 1.041 119 K CA 0.339 56.687 56.287 0.103 0.000 1.082 119 K CB 1.490 34.043 32.500 0.089 0.000 0.871 119 K HN 0.259 nan 8.250 nan 0.000 0.535 120 G N 1.335 110.237 108.800 0.171 0.000 2.259 120 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.217 120 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.217 120 G C 0.020 175.034 174.900 0.191 0.000 1.001 120 G CA -0.509 44.694 45.100 0.173 0.000 0.627 120 G HN 0.237 nan 8.290 nan 0.000 0.501 121 L N 1.825 123.181 121.223 0.222 0.000 2.745 121 L HA 0.306 4.646 4.340 -0.001 0.000 0.273 121 L C 0.556 177.585 176.870 0.265 0.000 1.156 121 L CA 0.829 55.789 54.840 0.200 0.000 0.982 121 L CB 0.138 42.292 42.059 0.160 0.000 1.295 121 L HN 0.365 nan 8.230 nan 0.000 0.483 122 K N 4.458 124.992 120.400 0.224 0.000 2.267 122 K HA 0.201 4.520 4.320 -0.001 0.000 0.246 122 K C 0.001 176.697 176.600 0.161 0.000 0.954 122 K CA -0.637 55.774 56.287 0.207 0.000 0.824 122 K CB 1.292 33.869 32.500 0.128 0.000 1.167 122 K HN 0.552 nan 8.250 nan 0.000 0.431 123 D N 2.374 122.815 120.400 0.068 0.000 2.983 123 D HA -0.224 4.415 4.640 -0.001 0.000 0.225 123 D C 1.069 177.334 176.300 -0.058 0.000 1.174 123 D CA 1.116 55.085 54.000 -0.053 0.000 0.831 123 D CB -0.889 39.904 40.800 -0.012 0.000 1.104 123 D HN 0.785 nan 8.370 nan 0.000 0.421 124 W N 1.861 123.175 121.300 0.023 0.000 2.335 124 W HA -0.214 4.445 4.660 -0.001 0.000 0.311 124 W C 1.604 178.127 176.519 0.007 0.000 1.213 124 W CA 1.398 58.745 57.345 0.004 0.000 1.274 124 W CB -1.015 28.447 29.460 0.003 0.000 1.148 124 W HN 0.123 nan 8.180 nan 0.000 0.498 125 E N 1.998 121.611 120.200 -0.979 0.000 2.501 125 E HA -0.196 4.154 4.350 -0.001 0.000 0.203 125 E C 1.296 177.708 176.600 -0.313 0.000 1.072 125 E CA 1.236 57.139 56.400 -0.828 0.000 0.885 125 E CB -0.573 28.405 29.700 -1.204 0.000 0.813 125 E HN 0.461 nan 8.360 nan 0.000 0.556 126 K N 0.440 120.718 120.400 -0.203 0.000 2.352 126 K HA 0.099 4.419 4.320 -0.001 0.000 0.194 126 K C 1.745 178.331 176.600 -0.024 0.000 1.038 126 K CA 0.499 56.728 56.287 -0.096 0.000 1.023 126 K CB 0.393 32.844 32.500 -0.082 0.000 0.840 126 K HN 0.133 nan 8.250 nan 0.000 0.519 127 R N 0.626 121.132 120.500 0.010 0.000 2.629 127 R HA 0.225 4.564 4.340 -0.001 0.000 0.386 127 R C -0.652 175.688 176.300 0.067 0.000 1.071 127 R CA -0.328 55.798 56.100 0.044 0.000 1.104 127 R CB 0.143 30.472 30.300 0.048 0.000 1.370 127 R HN -0.089 nan 8.270 nan 0.000 0.574 128 L N 1.514 122.779 121.223 0.069 0.000 2.325 128 L HA 0.575 4.914 4.340 -0.001 0.000 0.281 128 L C -1.247 175.649 176.870 0.044 0.000 1.004 128 L CA -0.891 54.000 54.840 0.085 0.000 0.823 128 L CB 1.538 43.704 42.059 0.180 0.000 1.236 128 L HN 0.148 nan 8.230 nan 0.000 0.415 129 I N 5.799 126.389 120.570 0.033 0.000 2.474 129 I HA 0.442 4.612 4.170 -0.001 0.000 0.294 129 I C -0.772 175.341 176.117 -0.007 0.000 1.005 129 I CA -0.731 60.566 61.300 -0.005 0.000 1.113 129 I CB 1.919 39.816 38.000 -0.171 0.000 1.289 129 I HN 0.407 nan 8.210 nan 0.000 0.436 130 I N 4.360 124.905 120.570 -0.041 0.000 2.378 130 I HA 0.197 4.366 4.170 -0.001 0.000 0.291 130 I C 0.451 176.529 176.117 -0.065 0.000 0.992 130 I CA -0.412 60.817 61.300 -0.119 0.000 1.154 130 I CB 1.548 39.502 38.000 -0.077 0.000 1.315 130 I HN 0.476 nan 8.210 nan 0.000 0.448 131 S N 3.925 119.525 115.700 -0.166 0.000 2.533 131 S HA 0.013 4.483 4.470 -0.001 0.000 0.282 131 S C 0.973 175.583 174.600 0.018 0.000 1.304 131 S CA -0.387 57.820 58.200 0.011 0.000 1.063 131 S CB 0.246 63.424 63.200 -0.036 0.000 0.881 131 S HN 0.619 nan 8.310 nan 0.000 0.493 132 D N 4.079 124.519 120.400 0.067 0.000 2.352 132 D HA -0.010 4.630 4.640 -0.001 0.000 0.232 132 D C 1.089 177.422 176.300 0.054 0.000 1.055 132 D CA 0.413 54.443 54.000 0.051 0.000 0.891 132 D CB -0.064 40.771 40.800 0.058 0.000 0.897 132 D HN 0.553 nan 8.370 nan 0.000 0.529 133 R N -0.315 120.227 120.500 0.069 0.000 2.397 133 R HA 0.393 4.733 4.340 -0.001 0.000 0.241 133 R C 0.468 176.835 176.300 0.112 0.000 0.914 133 R CA -0.078 56.076 56.100 0.089 0.000 1.071 133 R CB 0.756 31.127 30.300 0.118 0.000 1.116 133 R HN 0.113 nan 8.270 nan 0.000 0.524 134 A N 1.271 124.126 122.820 0.059 0.000 2.462 134 A HA 0.111 4.431 4.320 -0.001 0.000 0.243 134 A C -0.323 177.300 177.584 0.065 0.000 1.076 134 A CA 0.045 52.116 52.037 0.056 0.000 0.773 134 A CB 0.136 19.111 19.000 -0.041 0.000 1.010 134 A HN 0.234 nan 8.150 nan 0.000 0.493 135 H N 0.410 119.418 119.070 -0.104 0.000 2.508 135 H HA 0.413 4.969 4.556 -0.001 0.000 0.358 135 H C -0.674 174.526 175.328 -0.213 0.000 1.212 135 H CA -0.273 55.695 56.048 -0.132 0.000 1.356 135 H CB 1.013 30.671 29.762 -0.173 0.000 1.525 135 H HN 0.493 nan 8.280 nan 0.000 0.578 136 L N 2.073 123.170 121.223 -0.210 0.000 2.296 136 L HA 0.224 4.563 4.340 -0.001 0.000 0.286 136 L C -0.326 176.128 176.870 -0.693 0.000 1.023 136 L CA -0.794 53.781 54.840 -0.442 0.000 0.812 136 L CB 1.695 43.433 42.059 -0.535 0.000 1.223 136 L HN 0.220 nan 8.230 nan 0.000 0.421 137 V N 4.070 123.709 119.914 -0.459 0.000 2.368 137 V HA 0.258 4.378 4.120 -0.001 0.000 0.266 137 V C 0.012 176.015 176.094 -0.152 0.000 1.045 137 V CA -0.209 61.898 62.300 -0.322 0.000 0.899 137 V CB 0.338 32.045 31.823 -0.193 0.000 1.006 137 V HN 0.337 nan 8.190 nan 0.000 0.470 138 F N 2.312 122.332 119.950 0.116 0.000 2.378 138 F HA 0.369 4.895 4.527 -0.001 0.000 0.325 138 F C 1.495 177.172 175.800 -0.205 0.000 1.097 138 F CA -1.022 56.888 58.000 -0.151 0.000 1.079 138 F CB 0.473 39.023 39.000 -0.750 0.000 1.240 138 F HN 0.426 nan 8.300 nan 0.000 0.519 139 D N 0.814 121.360 120.400 0.244 0.000 2.172 139 D HA -0.254 4.386 4.640 -0.001 0.000 0.196 139 D C 1.912 178.255 176.300 0.072 0.000 0.999 139 D CA 1.919 56.045 54.000 0.210 0.000 0.856 139 D CB -0.494 40.485 40.800 0.299 0.000 0.934 139 D HN 0.518 nan 8.370 nan 0.000 0.453 140 F N -1.059 118.938 119.950 0.079 0.000 2.604 140 F HA 0.110 4.637 4.527 -0.001 0.000 0.298 140 F C 1.967 177.680 175.800 -0.145 0.000 1.131 140 F CA 0.689 58.646 58.000 -0.072 0.000 1.457 140 F CB -1.050 37.843 39.000 -0.177 0.000 1.095 140 F HN 0.088 nan 8.300 nan 0.000 0.574 141 H N 0.119 119.034 119.070 -0.257 0.000 2.403 141 H HA -0.017 4.539 4.556 -0.001 0.000 0.298 141 H C 2.045 177.309 175.328 -0.106 0.000 1.059 141 H CA 1.433 57.368 56.048 -0.188 0.000 1.363 141 H CB 0.059 29.650 29.762 -0.285 0.000 1.410 141 H HN 0.367 nan 8.280 nan 0.000 0.528 142 Q N 0.061 119.850 119.800 -0.017 0.000 2.119 142 Q HA -0.076 4.264 4.340 -0.001 0.000 0.201 142 Q C 2.562 178.546 176.000 -0.026 0.000 0.972 142 Q CA 0.950 56.711 55.803 -0.071 0.000 0.847 142 Q CB 0.026 28.660 28.738 -0.173 0.000 0.903 142 Q HN 0.452 nan 8.270 nan 0.000 0.433 143 A N 0.744 123.569 122.820 0.009 0.000 1.873 143 A HA -0.120 4.199 4.320 -0.001 0.000 0.215 143 A C 2.360 179.928 177.584 -0.027 0.000 1.186 143 A CA 1.267 53.308 52.037 0.006 0.000 0.616 143 A CB -0.730 18.300 19.000 0.050 0.000 0.823 143 A HN 0.195 nan 8.150 nan 0.000 0.442 144 V N 0.834 120.766 119.914 0.030 0.000 2.490 144 V HA -0.239 3.880 4.120 -0.001 0.000 0.250 144 V C 2.347 178.429 176.094 -0.019 0.000 1.061 144 V CA 2.294 64.609 62.300 0.024 0.000 1.064 144 V CB -0.804 31.165 31.823 0.243 0.000 0.670 144 V HN 0.654 nan 8.190 nan 0.000 0.461 145 D N 1.065 121.475 120.400 0.018 0.000 2.077 145 D HA -0.124 4.515 4.640 -0.001 0.000 0.193 145 D C 2.250 178.526 176.300 -0.041 0.000 0.989 145 D CA 1.879 55.886 54.000 0.012 0.000 0.831 145 D CB -0.624 40.179 40.800 0.004 0.000 0.979 145 D HN 0.338 nan 8.370 nan 0.000 0.449 146 G N 0.168 108.932 108.800 -0.060 0.000 2.432 146 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.219 146 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.219 146 G C 1.635 176.456 174.900 -0.132 0.000 1.135 146 G CA 0.680 45.736 45.100 -0.073 0.000 0.767 146 G HN 0.302 nan 8.290 nan 0.000 0.550 147 L N 0.386 121.468 121.223 -0.236 0.000 2.027 147 L HA -0.024 4.315 4.340 -0.001 0.000 0.206 147 L C 3.030 179.611 176.870 -0.483 0.000 1.074 147 L CA 1.713 56.281 54.840 -0.453 0.000 0.745 147 L CB -0.715 40.870 42.059 -0.790 0.000 0.898 147 L HN 0.321 nan 8.230 nan 0.000 0.433 148 Q N -1.310 118.275 119.800 -0.357 0.000 2.119 148 Q HA -0.239 4.101 4.340 -0.001 0.000 0.201 148 Q C 2.060 178.064 176.000 0.007 0.000 0.972 148 Q CA 1.416 57.198 55.803 -0.035 0.000 0.847 148 Q CB -0.065 28.762 28.738 0.148 0.000 0.903 148 Q HN 0.388 nan 8.270 nan 0.000 0.433 149 E N 0.330 120.515 120.200 -0.024 0.000 2.106 149 E HA -0.115 4.235 4.350 -0.001 0.000 0.192 149 E C 1.788 178.385 176.600 -0.004 0.000 0.984 149 E CA 0.740 57.141 56.400 0.001 0.000 0.806 149 E CB 0.113 29.811 29.700 -0.003 0.000 0.750 149 E HN 0.089 nan 8.360 nan 0.000 0.458 150 V N 0.591 120.484 119.914 -0.036 0.000 2.591 150 V HA -0.171 3.949 4.120 -0.001 0.000 0.249 150 V C 2.427 178.520 176.094 -0.002 0.000 1.053 150 V CA 1.850 64.135 62.300 -0.025 0.000 1.068 150 V CB -0.406 31.387 31.823 -0.049 0.000 0.689 150 V HN 0.357 nan 8.190 nan 0.000 0.462 151 Q N 0.241 120.045 119.800 0.007 0.000 2.083 151 Q HA -0.182 4.157 4.340 -0.001 0.000 0.198 151 Q C 2.440 178.481 176.000 0.068 0.000 0.969 151 Q CA 1.394 57.235 55.803 0.063 0.000 0.838 151 Q CB -0.001 28.827 28.738 0.151 0.000 0.900 151 Q HN 0.566 nan 8.270 nan 0.000 0.436 152 R N 0.138 120.677 120.500 0.065 0.000 2.080 152 R HA -0.206 4.133 4.340 -0.001 0.000 0.236 152 R C 2.372 178.703 176.300 0.052 0.000 1.137 152 R CA 1.702 57.840 56.100 0.063 0.000 0.943 152 R CB -0.388 29.950 30.300 0.064 0.000 0.846 152 R HN 0.239 nan 8.270 nan 0.000 0.431 153 Q N 0.714 120.538 119.800 0.041 0.000 2.291 153 Q HA -0.070 4.270 4.340 -0.001 0.000 0.206 153 Q C 1.632 177.649 176.000 0.028 0.000 0.976 153 Q CA 1.754 57.576 55.803 0.032 0.000 0.875 153 Q CB -0.042 28.708 28.738 0.021 0.000 0.927 153 Q HN 0.396 nan 8.270 nan 0.000 0.450 154 A N -0.824 122.016 122.820 0.032 0.000 1.984 154 A HA -0.023 4.296 4.320 -0.001 0.000 0.214 154 A C 1.834 179.438 177.584 0.034 0.000 1.173 154 A CA 0.648 52.703 52.037 0.031 0.000 0.673 154 A CB -0.069 18.951 19.000 0.033 0.000 0.830 154 A HN 0.306 nan 8.150 nan 0.000 0.453 155 Q N 0.139 119.964 119.800 0.041 0.000 2.019 155 Q HA -0.006 4.333 4.340 -0.001 0.000 0.195 155 Q C 1.240 177.262 176.000 0.036 0.000 0.981 155 Q CA 1.172 56.999 55.803 0.040 0.000 0.832 155 Q CB -0.492 28.274 28.738 0.047 0.000 0.902 155 Q HN 0.741 nan 8.270 nan 0.000 0.461 156 E N 0.179 120.404 120.200 0.042 0.000 2.502 156 E HA 0.111 4.461 4.350 -0.001 0.000 0.194 156 E C 0.506 177.129 176.600 0.039 0.000 1.062 156 E CA 0.302 56.727 56.400 0.042 0.000 0.867 156 E CB 0.059 29.791 29.700 0.054 0.000 0.888 156 E HN 0.587 nan 8.360 nan 0.000 0.510 157 G N 2.681 111.501 108.800 0.034 0.000 2.233 157 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.270 157 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.270 157 G C 0.186 175.101 174.900 0.027 0.000 1.011 157 G CA 1.118 46.234 45.100 0.026 0.000 0.762 157 G HN 0.238 nan 8.290 nan 0.000 0.511 158 K N -0.191 120.234 120.400 0.042 0.000 2.550 158 K HA 0.380 4.699 4.320 -0.001 0.000 0.252 158 K C -0.400 176.251 176.600 0.085 0.000 0.943 158 K CA -0.393 55.925 56.287 0.052 0.000 0.806 158 K CB 1.023 33.559 32.500 0.061 0.000 1.289 158 K HN 0.272 nan 8.250 nan 0.000 0.435 159 N N 3.212 121.963 118.700 0.085 0.000 2.989 159 N HA 0.350 5.090 4.740 -0.001 0.000 0.338 159 N C 0.822 176.444 175.510 0.186 0.000 1.369 159 N CA -0.696 52.419 53.050 0.110 0.000 0.794 159 N CB 0.261 38.786 38.487 0.064 0.000 1.359 159 N HN 0.478 nan 8.380 nan 0.000 0.609 160 I N -1.587 119.084 120.570 0.168 0.000 2.333 160 I HA 0.157 4.326 4.170 -0.001 0.000 0.246 160 I C 0.972 177.186 176.117 0.162 0.000 1.106 160 I CA 1.097 62.543 61.300 0.243 0.000 1.411 160 I CB -0.498 37.574 38.000 0.120 0.000 1.082 160 I HN 0.914 nan 8.210 nan 0.000 0.420 161 G N 1.276 110.126 108.800 0.082 0.000 2.135 161 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.183 161 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.183 161 G C 0.313 175.239 174.900 0.043 0.000 1.004 161 G CA -0.041 45.085 45.100 0.044 0.000 0.677 161 G HN 0.214 nan 8.290 nan 0.000 0.512 162 T N 0.941 115.522 114.554 0.046 0.000 2.856 162 T HA 0.330 4.679 4.350 -0.001 0.000 0.329 162 T C 2.003 176.716 174.700 0.022 0.000 1.094 162 T CA 1.188 63.310 62.100 0.037 0.000 1.112 162 T CB 0.803 69.689 68.868 0.030 0.000 1.009 162 T HN 0.939 nan 8.240 nan 0.000 0.550 163 T N -0.927 113.638 114.554 0.018 0.000 3.148 163 T HA 0.126 4.476 4.350 -0.001 0.000 0.253 163 T C 0.670 175.360 174.700 -0.017 0.000 1.134 163 T CA -0.305 61.797 62.100 0.004 0.000 1.051 163 T CB -0.482 68.388 68.868 0.004 0.000 0.959 163 T HN 0.743 nan 8.240 nan 0.000 0.525 164 K N 0.482 120.873 120.400 -0.015 0.000 3.035 164 K HA -0.145 4.174 4.320 -0.001 0.000 0.262 164 K C 0.382 176.946 176.600 -0.060 0.000 1.024 164 K CA 0.462 56.730 56.287 -0.031 0.000 0.748 164 K CB -0.703 31.779 32.500 -0.030 0.000 1.247 164 K HN 0.250 nan 8.250 nan 0.000 0.482 165 K N -0.267 120.092 120.400 -0.067 0.000 2.397 165 K HA 0.095 4.415 4.320 -0.001 0.000 0.202 165 K C 1.131 177.646 176.600 -0.141 0.000 1.022 165 K CA 0.827 57.041 56.287 -0.121 0.000 1.141 165 K CB 0.907 33.343 32.500 -0.107 0.000 0.857 165 K HN 0.538 nan 8.250 nan 0.000 0.514 166 G N 2.036 110.784 108.800 -0.086 0.000 2.168 166 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.257 166 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.257 166 G C 0.896 175.735 174.900 -0.101 0.000 0.997 166 G CA 0.269 45.326 45.100 -0.072 0.000 0.708 166 G HN 0.250 nan 8.290 nan 0.000 0.520 167 I N 0.933 121.470 120.570 -0.055 0.000 2.252 167 I HA -0.050 4.120 4.170 -0.001 0.000 0.245 167 I C 2.922 179.091 176.117 0.087 0.000 1.102 167 I CA 1.947 63.242 61.300 -0.008 0.000 1.385 167 I CB -1.684 36.366 38.000 0.085 0.000 1.064 167 I HN 0.255 nan 8.210 nan 0.000 0.414 168 G N 2.004 110.856 108.800 0.086 0.000 2.421 168 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.216 168 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.216 168 G C -0.440 174.521 174.900 0.102 0.000 1.171 168 G CA 0.593 45.760 45.100 0.113 0.000 0.775 168 G HN 0.310 nan 8.290 nan 0.000 0.543 169 P HA 0.014 nan 4.420 nan 0.000 0.219 169 P C 1.990 179.230 177.300 -0.100 0.000 1.150 169 P CA 1.421 64.602 63.100 0.136 0.000 0.814 169 P CB -0.054 31.803 31.700 0.262 0.000 0.787 170 T N -1.746 112.526 114.554 -0.469 0.000 2.812 170 T HA -0.142 4.207 4.350 -0.001 0.000 0.264 170 T C 1.443 175.946 174.700 -0.327 0.000 1.042 170 T CA 1.262 62.898 62.100 -0.774 0.000 1.140 170 T CB -0.999 67.422 68.868 -0.745 0.000 0.870 170 T HN 0.042 nan 8.240 nan 0.000 0.445 171 Y N 1.156 121.360 120.300 -0.161 0.000 2.352 171 Y HA -0.011 4.538 4.550 -0.001 0.000 0.292 171 Y C 2.960 178.832 175.900 -0.048 0.000 1.136 171 Y CA 0.447 58.482 58.100 -0.108 0.000 1.227 171 Y CB -0.487 37.926 38.460 -0.078 0.000 0.991 171 Y HN 0.152 nan 8.280 nan 0.000 0.545 172 S N -1.201 114.586 115.700 0.145 0.000 2.383 172 S HA -0.147 4.323 4.470 -0.001 0.000 0.227 172 S C 2.278 176.969 174.600 0.152 0.000 1.026 172 S CA 1.449 59.735 58.200 0.143 0.000 0.981 172 S CB -0.276 63.023 63.200 0.165 0.000 0.818 172 S HN 0.425 nan 8.310 nan 0.000 0.472 173 S N 0.970 116.782 115.700 0.186 0.000 2.406 173 S HA -0.014 4.456 4.470 -0.001 0.000 0.228 173 S C 1.779 176.498 174.600 0.198 0.000 1.020 173 S CA 0.940 59.293 58.200 0.255 0.000 0.965 173 S CB -0.211 63.252 63.200 0.438 0.000 0.798 173 S HN 0.567 nan 8.310 nan 0.000 0.488 174 K N 1.827 122.298 120.400 0.118 0.000 2.002 174 K HA -0.056 4.263 4.320 -0.001 0.000 0.209 174 K C 2.217 178.858 176.600 0.068 0.000 1.048 174 K CA 1.272 57.582 56.287 0.039 0.000 0.930 174 K CB -0.405 31.890 32.500 -0.341 0.000 0.714 174 K HN 0.272 nan 8.250 nan 0.000 0.438 175 A N 0.866 123.723 122.820 0.062 0.000 1.978 175 A HA -0.080 4.239 4.320 -0.001 0.000 0.220 175 A C 2.196 179.823 177.584 0.071 0.000 1.170 175 A CA 1.818 53.890 52.037 0.058 0.000 0.636 175 A CB -0.675 18.357 19.000 0.053 0.000 0.810 175 A HN 0.505 nan 8.150 nan 0.000 0.448 176 A N -1.378 121.496 122.820 0.091 0.000 2.206 176 A HA 0.250 4.569 4.320 -0.001 0.000 0.211 176 A C 1.209 178.852 177.584 0.098 0.000 1.158 176 A CA 0.835 52.922 52.037 0.084 0.000 0.761 176 A CB -0.262 18.790 19.000 0.087 0.000 0.801 176 A HN 0.529 nan 8.150 nan 0.000 0.473 177 R N -2.153 118.424 120.500 0.128 0.000 3.863 177 R HA -0.143 4.196 4.340 -0.001 0.000 0.313 177 R C 0.840 177.228 176.300 0.146 0.000 1.202 177 R CA 1.339 57.529 56.100 0.149 0.000 0.852 177 R CB -3.041 27.323 30.300 0.107 0.000 1.292 177 R HN 0.388 nan 8.270 nan 0.000 0.519 178 T N -1.042 113.609 114.554 0.162 0.000 3.037 178 T HA 0.159 4.508 4.350 -0.001 0.000 0.252 178 T C 1.221 176.056 174.700 0.224 0.000 1.073 178 T CA 0.631 62.826 62.100 0.158 0.000 1.091 178 T CB 0.247 69.199 68.868 0.140 0.000 0.935 178 T HN 0.567 nan 8.240 nan 0.000 0.488 179 G N 1.039 110.011 108.800 0.286 0.000 2.594 179 G HA2 0.502 4.461 3.960 -0.001 0.000 0.243 179 G HA3 0.502 4.461 3.960 -0.001 0.000 0.243 179 G C -0.641 174.382 174.900 0.204 0.000 1.229 179 G CA -0.419 44.884 45.100 0.338 0.000 0.843 179 G HN 0.367 nan 8.290 nan 0.000 0.578 180 L N 0.662 122.030 121.223 0.241 0.000 2.331 180 L HA 0.571 4.910 4.340 -0.001 0.000 0.275 180 L C 0.630 177.492 176.870 -0.013 0.000 1.022 180 L CA -0.808 54.156 54.840 0.208 0.000 0.812 180 L CB 1.707 44.086 42.059 0.533 0.000 1.257 180 L HN 0.510 nan 8.230 nan 0.000 0.435 181 R N 1.540 122.014 120.500 -0.043 0.000 2.828 181 R HA 0.432 4.772 4.340 -0.001 0.000 0.264 181 R C 0.775 177.099 176.300 0.040 0.000 1.022 181 R CA -1.097 54.926 56.100 -0.128 0.000 1.021 181 R CB 1.474 31.642 30.300 -0.220 0.000 1.163 181 R HN 0.443 nan 8.270 nan 0.000 0.494 182 I N 1.202 121.776 120.570 0.006 0.000 2.145 182 I HA -0.368 3.802 4.170 -0.001 0.000 0.244 182 I C 2.636 178.773 176.117 0.034 0.000 1.075 182 I CA 1.833 63.146 61.300 0.022 0.000 1.332 182 I CB -1.206 36.797 38.000 0.005 0.000 1.033 182 I HN 0.826 nan 8.210 nan 0.000 0.410 183 C N 0.086 119.410 119.300 0.040 0.000 2.419 183 C HA -0.105 4.354 4.460 -0.001 0.000 0.281 183 C C 2.215 177.249 174.990 0.073 0.000 1.336 183 C CA 0.316 59.364 59.018 0.050 0.000 1.770 183 C CB -1.234 26.537 27.740 0.052 0.000 1.929 183 C HN 0.450 nan 8.230 nan 0.000 0.509 184 D N 1.007 121.475 120.400 0.114 0.000 2.123 184 D HA -0.059 4.580 4.640 -0.001 0.000 0.200 184 D C 2.237 178.639 176.300 0.169 0.000 0.976 184 D CA 0.882 55.005 54.000 0.205 0.000 0.831 184 D CB -0.453 40.540 40.800 0.321 0.000 0.974 184 D HN 0.538 nan 8.370 nan 0.000 0.469 185 L N 0.301 121.519 121.223 -0.008 0.000 2.046 185 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 185 L C 1.710 178.483 176.870 -0.162 0.000 1.077 185 L CA 0.959 55.541 54.840 -0.429 0.000 0.747 185 L CB 0.011 41.895 42.059 -0.292 0.000 0.896 185 L HN 0.020 nan 8.230 nan 0.000 0.432 186 L N -0.951 120.246 121.223 -0.043 0.000 2.599 186 L HA 0.064 4.403 4.340 -0.001 0.000 0.230 186 L C 1.437 178.324 176.870 0.028 0.000 1.141 186 L CA 0.619 55.454 54.840 -0.009 0.000 0.877 186 L CB -0.443 41.616 42.059 0.001 0.000 1.009 186 L HN 0.095 nan 8.230 nan 0.000 0.447 187 S N -1.322 114.415 115.700 0.062 0.000 2.521 187 S HA 0.154 4.623 4.470 -0.001 0.000 0.278 187 S C -0.349 174.325 174.600 0.122 0.000 1.140 187 S CA -0.700 57.550 58.200 0.083 0.000 1.028 187 S CB 0.581 63.837 63.200 0.093 0.000 1.203 187 S HN 0.283 nan 8.310 nan 0.000 0.491 188 D N 0.641 121.115 120.400 0.124 0.000 2.502 188 D HA -0.027 4.612 4.640 -0.001 0.000 0.249 188 D C 0.490 176.924 176.300 0.223 0.000 1.188 188 D CA 0.378 54.466 54.000 0.146 0.000 0.890 188 D CB -0.104 40.761 40.800 0.109 0.000 1.140 188 D HN 0.387 nan 8.370 nan 0.000 0.505 189 F N 3.083 123.077 119.950 0.073 0.000 2.407 189 F HA -0.074 4.453 4.527 -0.001 0.000 0.299 189 F C 1.712 177.607 175.800 0.158 0.000 1.097 189 F CA 0.904 58.973 58.000 0.115 0.000 1.422 189 F CB 0.169 39.193 39.000 0.041 0.000 1.067 189 F HN 0.433 nan 8.300 nan 0.000 0.539 190 D N 0.047 120.532 120.400 0.143 0.000 2.117 190 D HA -0.180 4.459 4.640 -0.001 0.000 0.198 190 D C 2.125 178.426 176.300 0.001 0.000 0.982 190 D CA 1.272 55.301 54.000 0.048 0.000 0.828 190 D CB -0.198 40.645 40.800 0.072 0.000 0.967 190 D HN 0.305 nan 8.370 nan 0.000 0.464 191 E N 0.242 120.471 120.200 0.048 0.000 2.051 191 E HA -0.163 4.186 4.350 -0.001 0.000 0.192 191 E C 1.931 178.546 176.600 0.024 0.000 0.991 191 E CA 0.683 57.109 56.400 0.044 0.000 0.799 191 E CB -0.589 29.160 29.700 0.081 0.000 0.748 191 E HN 0.219 nan 8.360 nan 0.000 0.449 192 F N 0.663 120.549 119.950 -0.107 0.000 2.120 192 F HA -0.223 4.303 4.527 -0.001 0.000 0.300 192 F C 2.230 177.896 175.800 -0.224 0.000 1.095 192 F CA 1.857 59.770 58.000 -0.146 0.000 1.249 192 F CB -0.494 38.381 39.000 -0.209 0.000 0.995 192 F HN -0.011 nan 8.300 nan 0.000 0.480 193 S N 0.447 115.937 115.700 -0.350 0.000 2.356 193 S HA -0.155 4.314 4.470 -0.001 0.000 0.223 193 S C 2.354 176.845 174.600 -0.180 0.000 1.032 193 S CA 1.085 59.070 58.200 -0.358 0.000 1.005 193 S CB -0.965 62.050 63.200 -0.308 0.000 0.867 193 S HN 0.541 nan 8.310 nan 0.000 0.449 194 A N 2.110 124.858 122.820 -0.120 0.000 1.877 194 A HA -0.143 4.176 4.320 -0.001 0.000 0.216 194 A C 2.158 179.691 177.584 -0.085 0.000 1.186 194 A CA 1.429 53.426 52.037 -0.066 0.000 0.620 194 A CB -0.507 18.473 19.000 -0.034 0.000 0.822 194 A HN 0.446 nan 8.150 nan 0.000 0.443 195 R N -1.989 118.441 120.500 -0.117 0.000 2.096 195 R HA -0.092 4.248 4.340 -0.001 0.000 0.235 195 R C 2.028 178.218 176.300 -0.184 0.000 1.127 195 R CA 1.483 57.513 56.100 -0.117 0.000 0.968 195 R CB -0.548 29.696 30.300 -0.093 0.000 0.861 195 R HN 0.590 nan 8.270 nan 0.000 0.440 196 F N 2.388 122.047 119.950 -0.485 0.000 2.095 196 F HA -0.234 4.292 4.527 -0.001 0.000 0.298 196 F C 2.429 178.006 175.800 -0.373 0.000 1.104 196 F CA 1.666 59.331 58.000 -0.558 0.000 1.232 196 F CB -0.103 38.419 39.000 -0.797 0.000 0.987 196 F HN -0.180 nan 8.300 nan 0.000 0.475 197 K N 0.508 120.803 120.400 -0.175 0.000 2.009 197 K HA -0.250 4.070 4.320 -0.001 0.000 0.210 197 K C 1.873 178.248 176.600 -0.375 0.000 1.049 197 K CA 2.210 58.322 56.287 -0.291 0.000 0.929 197 K CB -0.506 31.937 32.500 -0.095 0.000 0.714 197 K HN 0.459 nan 8.250 nan 0.000 0.440 198 N N 0.637 119.249 118.700 -0.146 0.000 2.104 198 N HA -0.205 4.534 4.740 -0.001 0.000 0.190 198 N C 1.811 177.233 175.510 -0.146 0.000 1.024 198 N CA 1.083 54.105 53.050 -0.048 0.000 0.853 198 N CB -0.191 38.280 38.487 -0.027 0.000 1.008 198 N HN 0.099 nan 8.380 nan 0.000 0.424 199 L N 1.568 122.660 121.223 -0.218 0.000 2.012 199 L HA -0.088 4.252 4.340 -0.001 0.000 0.210 199 L C 2.246 178.882 176.870 -0.390 0.000 1.073 199 L CA 1.548 56.289 54.840 -0.165 0.000 0.748 199 L CB -0.967 41.070 42.059 -0.037 0.000 0.891 199 L HN 0.106 nan 8.230 nan 0.000 0.431 200 A N -1.595 120.688 122.820 -0.895 0.000 1.933 200 A HA -0.225 4.095 4.320 -0.001 0.000 0.218 200 A C 2.174 179.349 177.584 -0.681 0.000 1.175 200 A CA 1.613 52.847 52.037 -1.338 0.000 0.628 200 A CB -0.874 17.324 19.000 -1.337 0.000 0.814 200 A HN 0.678 nan 8.150 nan 0.000 0.444 201 H N -0.136 118.714 119.070 -0.367 0.000 2.326 201 H HA -0.093 4.462 4.556 -0.001 0.000 0.301 201 H C 2.205 177.417 175.328 -0.194 0.000 1.081 201 H CA 1.741 57.653 56.048 -0.226 0.000 1.334 201 H CB -0.502 29.160 29.762 -0.166 0.000 1.385 201 H HN 0.675 nan 8.280 nan 0.000 0.504 202 Q N -0.082 119.667 119.800 -0.084 0.000 2.197 202 Q HA -0.167 4.172 4.340 -0.001 0.000 0.207 202 Q C 1.890 177.757 176.000 -0.222 0.000 0.984 202 Q CA 1.061 56.770 55.803 -0.157 0.000 0.869 202 Q CB -0.059 28.557 28.738 -0.203 0.000 0.906 202 Q HN 0.640 nan 8.270 nan 0.000 0.426 203 H N 0.178 119.153 119.070 -0.159 0.000 2.502 203 H HA 0.015 4.570 4.556 -0.001 0.000 0.283 203 H C 1.702 177.003 175.328 -0.045 0.000 1.015 203 H CA 0.849 56.839 56.048 -0.096 0.000 1.298 203 H CB 0.387 30.036 29.762 -0.188 0.000 1.411 203 H HN 0.392 nan 8.280 nan 0.000 0.556 204 Q N -0.097 119.708 119.800 0.008 0.000 2.311 204 Q HA -0.025 4.314 4.340 -0.001 0.000 0.203 204 Q C 2.197 178.208 176.000 0.017 0.000 0.954 204 Q CA 0.697 56.520 55.803 0.034 0.000 0.885 204 Q CB 0.360 29.109 28.738 0.019 0.000 0.963 204 Q HN 0.225 nan 8.270 nan 0.000 0.471 205 S N 0.588 116.267 115.700 -0.034 0.000 2.387 205 S HA -0.057 4.413 4.470 -0.001 0.000 0.226 205 S C 1.866 176.390 174.600 -0.128 0.000 1.026 205 S CA 0.846 59.004 58.200 -0.070 0.000 0.972 205 S CB -0.030 63.117 63.200 -0.087 0.000 0.814 205 S HN 0.324 nan 8.310 nan 0.000 0.477 206 M N -0.180 119.320 119.600 -0.165 0.000 2.117 206 M HA -0.024 4.455 4.480 -0.001 0.000 0.262 206 M C -0.516 175.367 176.300 -0.695 0.000 1.065 206 M CA 1.412 56.474 55.300 -0.396 0.000 1.114 206 M CB 0.015 32.448 32.600 -0.277 0.000 1.361 206 M HN 0.171 nan 8.290 nan 0.000 0.408 207 F N -0.673 119.296 119.950 0.031 0.000 2.949 207 F HA 0.300 4.826 4.527 -0.001 0.000 0.376 207 F C -1.809 174.004 175.800 0.021 0.000 1.205 207 F CA -2.338 55.681 58.000 0.032 0.000 1.155 207 F CB 0.611 39.641 39.000 0.050 0.000 1.495 207 F HN -0.124 nan 8.300 nan 0.000 0.551 208 P HA -0.126 nan 4.420 nan 0.000 0.226 208 P C 1.145 178.505 177.300 0.099 0.000 1.146 208 P CA 1.277 64.428 63.100 0.086 0.000 0.773 208 P CB 0.126 31.855 31.700 0.047 0.000 0.772 209 T N -0.030 114.609 114.554 0.141 0.000 2.985 209 T HA -0.022 4.327 4.350 -0.001 0.000 0.266 209 T C 0.936 175.687 174.700 0.084 0.000 1.076 209 T CA -0.024 62.137 62.100 0.101 0.000 1.135 209 T CB -0.572 68.355 68.868 0.097 0.000 0.890 209 T HN 0.021 nan 8.240 nan 0.000 0.480 210 L N 2.246 123.540 121.223 0.117 0.000 2.525 210 L HA 0.065 4.404 4.340 -0.001 0.000 0.278 210 L C 0.946 177.853 176.870 0.062 0.000 1.218 210 L CA 0.426 55.321 54.840 0.091 0.000 0.878 210 L CB 0.398 42.536 42.059 0.132 0.000 1.127 210 L HN 0.135 nan 8.230 nan 0.000 0.492 211 E N 4.792 125.025 120.200 0.055 0.000 2.046 211 E HA 0.320 4.670 4.350 -0.001 0.000 0.199 211 E C -0.286 176.337 176.600 0.039 0.000 0.948 211 E CA 0.274 56.703 56.400 0.048 0.000 0.876 211 E CB 0.121 29.852 29.700 0.052 0.000 0.901 211 E HN 0.604 nan 8.360 nan 0.000 0.479 212 I N 2.667 123.277 120.570 0.067 0.000 7.320 212 I HA -0.155 4.014 4.170 -0.001 0.000 0.126 212 I C -0.952 175.215 176.117 0.084 0.000 1.838 212 I CA -0.280 61.070 61.300 0.083 0.000 2.037 212 I CB -0.570 37.415 38.000 -0.025 0.000 3.632 212 I HN 0.314 nan 8.210 nan 0.000 0.169 213 D N 6.960 127.430 120.400 0.117 0.000 2.517 213 D HA 0.364 5.003 4.640 -0.001 0.000 0.220 213 D C 1.069 177.446 176.300 0.129 0.000 1.158 213 D CA -0.116 53.943 54.000 0.099 0.000 0.992 213 D CB 0.907 41.761 40.800 0.089 0.000 1.058 213 D HN 0.260 nan 8.370 nan 0.000 0.516 214 V N 3.188 123.176 119.914 0.124 0.000 2.231 214 V HA -0.294 3.825 4.120 -0.001 0.000 0.250 214 V C 2.256 178.404 176.094 0.091 0.000 1.058 214 V CA 1.801 64.208 62.300 0.179 0.000 1.022 214 V CB -0.535 31.349 31.823 0.101 0.000 0.640 214 V HN 0.429 nan 8.190 nan 0.000 0.445 215 E N 0.487 120.720 120.200 0.055 0.000 2.085 215 E HA -0.119 4.231 4.350 -0.001 0.000 0.194 215 E C 2.229 178.843 176.600 0.023 0.000 0.994 215 E CA 1.413 57.830 56.400 0.029 0.000 0.801 215 E CB -0.992 28.727 29.700 0.031 0.000 0.743 215 E HN 0.576 nan 8.360 nan 0.000 0.453 216 G N 0.231 109.055 108.800 0.040 0.000 2.459 216 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.217 216 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.217 216 G C 1.453 176.377 174.900 0.039 0.000 1.183 216 G CA 0.901 46.025 45.100 0.039 0.000 0.776 216 G HN 0.279 nan 8.290 nan 0.000 0.552 217 Q N -0.343 119.498 119.800 0.068 0.000 2.084 217 Q HA 0.093 4.433 4.340 -0.001 0.000 0.202 217 Q C 2.683 178.636 176.000 -0.078 0.000 0.978 217 Q CA 0.695 56.542 55.803 0.072 0.000 0.844 217 Q CB -0.232 28.637 28.738 0.218 0.000 0.898 217 Q HN 0.407 nan 8.270 nan 0.000 0.426 218 L N 0.605 121.700 121.223 -0.214 0.000 2.131 218 L HA -0.215 4.125 4.340 -0.001 0.000 0.210 218 L C 2.426 179.348 176.870 0.085 0.000 1.092 218 L CA 0.929 55.638 54.840 -0.219 0.000 0.759 218 L CB -0.183 41.732 42.059 -0.241 0.000 0.903 218 L HN 0.123 nan 8.230 nan 0.000 0.435 219 K N 0.538 120.955 120.400 0.028 0.000 2.002 219 K HA -0.195 4.124 4.320 -0.001 0.000 0.209 219 K C 2.093 178.647 176.600 -0.077 0.000 1.048 219 K CA 1.548 57.834 56.287 -0.001 0.000 0.930 219 K CB -0.113 32.374 32.500 -0.022 0.000 0.714 219 K HN -0.061 nan 8.250 nan 0.000 0.438 220 R N 0.043 120.494 120.500 -0.083 0.000 2.091 220 R HA 0.003 4.343 4.340 -0.001 0.000 0.238 220 R C 2.303 178.463 176.300 -0.235 0.000 1.136 220 R CA 1.505 57.463 56.100 -0.237 0.000 0.959 220 R CB -0.535 29.714 30.300 -0.085 0.000 0.856 220 R HN 0.186 nan 8.270 nan 0.000 0.437 221 L N 0.336 121.627 121.223 0.114 0.000 2.083 221 L HA -0.203 4.136 4.340 -0.001 0.000 0.209 221 L C 2.426 179.350 176.870 0.091 0.000 1.083 221 L CA 1.427 56.448 54.840 0.302 0.000 0.752 221 L CB -0.339 41.941 42.059 0.369 0.000 0.899 221 L HN 0.173 nan 8.230 nan 0.000 0.433 222 K N -0.091 120.258 120.400 -0.085 0.000 2.147 222 K HA -0.142 4.178 4.320 -0.001 0.000 0.205 222 K C 2.006 178.360 176.600 -0.410 0.000 1.049 222 K CA 1.282 57.190 56.287 -0.631 0.000 0.936 222 K CB -0.196 31.832 32.500 -0.787 0.000 0.722 222 K HN 0.357 nan 8.250 nan 0.000 0.446 223 G N 0.310 108.904 108.800 -0.343 0.000 2.394 223 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.214 223 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.214 223 G C 1.143 175.859 174.900 -0.306 0.000 1.176 223 G CA 0.375 45.252 45.100 -0.372 0.000 0.786 223 G HN 0.208 nan 8.290 nan 0.000 0.533 224 F N 2.117 121.971 119.950 -0.161 0.000 2.161 224 F HA 0.008 4.535 4.527 -0.001 0.000 0.300 224 F C 3.036 178.788 175.800 -0.080 0.000 1.089 224 F CA 0.430 58.350 58.000 -0.134 0.000 1.282 224 F CB -0.822 38.180 39.000 0.003 0.000 1.010 224 F HN 0.250 nan 8.300 nan 0.000 0.485 225 A N 0.168 123.024 122.820 0.061 0.000 1.884 225 A HA -0.239 4.080 4.320 -0.001 0.000 0.219 225 A C 2.262 179.827 177.584 -0.033 0.000 1.197 225 A CA 2.111 54.131 52.037 -0.028 0.000 0.637 225 A CB -0.656 18.239 19.000 -0.174 0.000 0.827 225 A HN 0.297 nan 8.150 nan 0.000 0.450 226 E N -0.737 119.411 120.200 -0.087 0.000 2.072 226 E HA -0.156 4.194 4.350 -0.001 0.000 0.191 226 E C 2.123 178.700 176.600 -0.038 0.000 0.985 226 E CA 1.136 57.489 56.400 -0.078 0.000 0.801 226 E CB -0.479 29.149 29.700 -0.120 0.000 0.750 226 E HN 0.691 nan 8.360 nan 0.000 0.452 227 R N 0.412 120.886 120.500 -0.044 0.000 2.127 227 R HA -0.022 4.317 4.340 -0.001 0.000 0.238 227 R C 2.292 178.674 176.300 0.137 0.000 1.134 227 R CA 0.967 57.052 56.100 -0.025 0.000 0.975 227 R CB -0.165 30.005 30.300 -0.217 0.000 0.865 227 R HN 0.182 nan 8.270 nan 0.000 0.447 228 I N -0.161 120.531 120.570 0.204 0.000 3.035 228 I HA -0.118 4.051 4.170 -0.001 0.000 0.271 228 I C 2.353 178.531 176.117 0.101 0.000 1.190 228 I CA 0.204 61.646 61.300 0.236 0.000 1.472 228 I CB -0.084 38.078 38.000 0.270 0.000 1.116 228 I HN 0.171 nan 8.210 nan 0.000 0.443 229 R N 1.820 122.353 120.500 0.054 0.000 2.140 229 R HA -0.199 4.140 4.340 -0.001 0.000 0.250 229 R C -0.671 175.639 176.300 0.016 0.000 1.150 229 R CA 2.418 58.531 56.100 0.021 0.000 0.966 229 R CB -1.356 28.942 30.300 -0.004 0.000 0.869 229 R HN 0.323 nan 8.270 nan 0.000 0.445 230 P HA -0.093 nan 4.420 nan 0.000 0.229 230 P C 0.913 178.215 177.300 0.004 0.000 1.160 230 P CA 1.289 64.389 63.100 0.000 0.000 0.777 230 P CB 0.036 31.726 31.700 -0.017 0.000 0.814 231 M N -1.070 118.539 119.600 0.015 0.000 2.510 231 M HA 0.071 4.551 4.480 -0.001 0.000 0.256 231 M C 0.602 176.909 176.300 0.011 0.000 1.132 231 M CA 0.256 55.563 55.300 0.012 0.000 1.105 231 M CB 0.216 32.834 32.600 0.029 0.000 1.375 231 M HN -0.316 nan 8.290 nan 0.000 0.477 232 V N 2.089 122.015 119.914 0.020 0.000 2.637 232 V HA 0.163 4.282 4.120 -0.001 0.000 0.296 232 V C 0.260 176.373 176.094 0.031 0.000 1.046 232 V CA 0.309 62.622 62.300 0.021 0.000 1.066 232 V CB 0.668 32.506 31.823 0.026 0.000 0.968 232 V HN 0.396 nan 8.190 nan 0.000 0.483 233 R N 1.739 122.267 120.500 0.047 0.000 2.766 233 R HA 0.320 4.660 4.340 -0.001 0.000 0.270 233 R C -1.183 175.192 176.300 0.126 0.000 1.035 233 R CA -0.979 55.167 56.100 0.077 0.000 0.911 233 R CB 1.292 31.631 30.300 0.064 0.000 1.243 233 R HN 0.721 nan 8.270 nan 0.000 0.460 234 D N 0.528 121.026 120.400 0.163 0.000 2.336 234 D HA 0.063 4.702 4.640 -0.001 0.000 0.249 234 D C 0.725 177.206 176.300 0.302 0.000 1.213 234 D CA 0.276 54.394 54.000 0.198 0.000 0.870 234 D CB 1.578 42.480 40.800 0.170 0.000 1.076 234 D HN 0.678 nan 8.370 nan 0.000 0.483 235 G N 3.080 112.075 108.800 0.326 0.000 2.421 235 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.216 235 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.216 235 G C 1.668 176.812 174.900 0.407 0.000 1.171 235 G CA 0.548 45.944 45.100 0.492 0.000 0.775 235 G HN 0.500 nan 8.290 nan 0.000 0.543 236 V N -0.202 119.896 119.914 0.308 0.000 2.287 236 V HA -0.243 3.876 4.120 -0.001 0.000 0.248 236 V C 2.293 178.546 176.094 0.265 0.000 1.053 236 V CA 1.983 64.435 62.300 0.252 0.000 1.027 236 V CB -0.708 31.225 31.823 0.185 0.000 0.646 236 V HN 0.496 nan 8.190 nan 0.000 0.447 237 Y N -0.173 120.224 120.300 0.162 0.000 2.220 237 Y HA -0.211 4.338 4.550 -0.001 0.000 0.291 237 Y C 2.282 178.282 175.900 0.166 0.000 1.129 237 Y CA 1.669 59.857 58.100 0.148 0.000 1.161 237 Y CB -0.328 38.195 38.460 0.106 0.000 0.997 237 Y HN 0.240 nan 8.280 nan 0.000 0.522 238 F N 0.247 120.273 119.950 0.126 0.000 2.065 238 F HA -0.351 4.176 4.527 -0.001 0.000 0.298 238 F C 2.256 177.943 175.800 -0.188 0.000 1.112 238 F CA 2.343 60.308 58.000 -0.058 0.000 1.212 238 F CB -0.460 38.455 39.000 -0.141 0.000 0.975 238 F HN 0.208 nan 8.300 nan 0.000 0.476 239 M N -0.593 118.935 119.600 -0.120 0.000 2.200 239 M HA -0.126 4.353 4.480 -0.001 0.000 0.265 239 M C 1.961 178.175 176.300 -0.143 0.000 1.066 239 M CA 1.638 56.813 55.300 -0.208 0.000 1.127 239 M CB -1.146 31.486 32.600 0.053 0.000 1.379 239 M HN 0.414 nan 8.290 nan 0.000 0.420 240 Y N 0.712 120.927 120.300 -0.141 0.000 2.181 240 Y HA -0.197 4.352 4.550 -0.001 0.000 0.288 240 Y C 2.020 177.849 175.900 -0.118 0.000 1.146 240 Y CA 2.019 60.071 58.100 -0.080 0.000 1.164 240 Y CB -0.121 38.261 38.460 -0.129 0.000 0.982 240 Y HN 0.260 nan 8.280 nan 0.000 0.515 241 E N 0.159 120.184 120.200 -0.292 0.000 2.106 241 E HA -0.157 4.192 4.350 -0.001 0.000 0.192 241 E C 2.395 178.785 176.600 -0.350 0.000 0.984 241 E CA 0.993 57.172 56.400 -0.369 0.000 0.806 241 E CB -0.540 28.872 29.700 -0.479 0.000 0.750 241 E HN 0.572 nan 8.360 nan 0.000 0.458 242 A N 1.007 123.564 122.820 -0.439 0.000 2.019 242 A HA -0.117 4.203 4.320 -0.001 0.000 0.219 242 A C 2.195 179.583 177.584 -0.326 0.000 1.164 242 A CA 0.991 52.771 52.037 -0.429 0.000 0.644 242 A CB -0.442 18.194 19.000 -0.607 0.000 0.805 242 A HN 0.172 nan 8.150 nan 0.000 0.449 243 L N -2.344 118.677 121.223 -0.335 0.000 2.529 243 L HA 0.100 4.440 4.340 -0.001 0.000 0.223 243 L C 1.424 177.942 176.870 -0.586 0.000 1.113 243 L CA 0.482 55.081 54.840 -0.401 0.000 0.861 243 L CB -0.116 41.700 42.059 -0.405 0.000 1.012 243 L HN 0.443 nan 8.230 nan 0.000 0.461 244 H N -1.301 117.517 119.070 -0.420 0.000 2.893 244 H HA 0.261 4.816 4.556 -0.001 0.000 0.270 244 H C 1.223 176.402 175.328 -0.249 0.000 1.095 244 H CA 0.214 56.038 56.048 -0.374 0.000 1.186 244 H CB 0.686 30.102 29.762 -0.576 0.000 1.562 244 H HN 0.175 nan 8.280 nan 0.000 0.536 245 G N 1.023 109.735 108.800 -0.148 0.000 3.022 245 G HA2 0.209 4.169 3.960 -0.001 0.000 0.157 245 G HA3 0.209 4.169 3.960 -0.001 0.000 0.157 245 G C -1.680 173.156 174.900 -0.106 0.000 1.468 245 G CA -0.904 44.129 45.100 -0.111 0.000 1.058 245 G HN 0.024 nan 8.290 nan 0.000 0.581 246 P HA 0.228 nan 4.420 nan 0.000 0.271 246 P C -2.512 174.730 177.300 -0.097 0.000 1.220 246 P CA -0.846 62.207 63.100 -0.080 0.000 0.768 246 P CB 0.455 32.117 31.700 -0.063 0.000 0.848 247 P HA -0.047 nan 4.420 nan 0.000 0.257 247 P C -0.277 176.969 177.300 -0.090 0.000 1.153 247 P CA 0.931 63.974 63.100 -0.095 0.000 0.762 247 P CB 0.554 32.209 31.700 -0.074 0.000 0.743 248 K N 2.769 123.105 120.400 -0.106 0.000 2.444 248 K HA 0.410 4.729 4.320 -0.001 0.000 0.252 248 K C -0.149 176.403 176.600 -0.081 0.000 0.993 248 K CA -1.021 55.210 56.287 -0.094 0.000 0.847 248 K CB 2.382 34.810 32.500 -0.120 0.000 1.340 248 K HN 0.310 nan 8.250 nan 0.000 0.446 249 K N 1.744 122.110 120.400 -0.056 0.000 2.334 249 K HA 0.313 4.633 4.320 -0.001 0.000 0.265 249 K C -0.803 175.780 176.600 -0.029 0.000 1.039 249 K CA -0.543 55.722 56.287 -0.037 0.000 0.920 249 K CB 1.424 33.914 32.500 -0.015 0.000 1.160 249 K HN 0.188 nan 8.250 nan 0.000 0.451 250 V N 4.518 124.412 119.914 -0.033 0.000 2.394 250 V HA 0.303 4.422 4.120 -0.001 0.000 0.282 250 V C -0.574 175.525 176.094 0.009 0.000 1.031 250 V CA -0.947 61.345 62.300 -0.013 0.000 0.881 250 V CB 1.243 33.047 31.823 -0.031 0.000 0.982 250 V HN 0.513 nan 8.190 nan 0.000 0.451 251 L N 6.777 128.018 121.223 0.031 0.000 2.325 251 L HA 0.675 5.014 4.340 -0.001 0.000 0.281 251 L C -0.506 176.395 176.870 0.051 0.000 1.004 251 L CA -0.084 54.776 54.840 0.034 0.000 0.823 251 L CB 1.860 43.935 42.059 0.028 0.000 1.236 251 L HN 0.432 nan 8.230 nan 0.000 0.415 252 V N 4.783 124.725 119.914 0.046 0.000 2.347 252 V HA 0.404 4.523 4.120 -0.001 0.000 0.280 252 V C 0.024 176.147 176.094 0.048 0.000 1.021 252 V CA -0.664 61.672 62.300 0.061 0.000 0.847 252 V CB 1.274 33.134 31.823 0.061 0.000 0.990 252 V HN 0.805 nan 8.190 nan 0.000 0.444 253 E N 3.876 124.107 120.200 0.051 0.000 2.130 253 E HA 0.526 4.875 4.350 -0.001 0.000 0.284 253 E C 0.401 177.042 176.600 0.067 0.000 1.018 253 E CA -0.370 56.056 56.400 0.042 0.000 0.817 253 E CB 1.226 30.952 29.700 0.045 0.000 1.078 253 E HN 0.825 nan 8.360 nan 0.000 0.396 254 G N 2.678 111.512 108.800 0.057 0.000 2.562 254 G HA2 0.566 4.525 3.960 -0.001 0.000 0.275 254 G HA3 0.566 4.525 3.960 -0.001 0.000 0.275 254 G C -0.856 174.119 174.900 0.125 0.000 1.196 254 G CA -0.101 45.048 45.100 0.082 0.000 0.908 254 G HN 0.629 nan 8.290 nan 0.000 0.524 255 A N -0.009 122.901 122.820 0.151 0.000 2.430 255 A HA 0.786 5.106 4.320 -0.001 0.000 0.300 255 A C 0.356 178.042 177.584 0.170 0.000 1.124 255 A CA -0.070 52.102 52.037 0.225 0.000 0.766 255 A CB 0.719 19.833 19.000 0.191 0.000 1.328 255 A HN 1.136 nan 8.150 nan 0.000 0.424 256 N N -1.088 117.731 118.700 0.198 0.000 1.191 256 N HA -0.016 4.723 4.740 -0.001 0.000 0.120 256 N C -0.134 175.455 175.510 0.132 0.000 0.826 256 N CA 1.542 54.687 53.050 0.157 0.000 0.876 256 N CB -0.840 37.727 38.487 0.132 0.000 1.050 256 N HN 2.176 nan 8.380 nan 0.000 0.603 257 A N -1.438 121.455 122.820 0.122 0.000 2.566 257 A HA 0.816 5.135 4.320 -0.001 0.000 0.290 257 A C 0.572 178.201 177.584 0.076 0.000 1.071 257 A CA 0.151 52.243 52.037 0.092 0.000 0.658 257 A CB 0.324 19.370 19.000 0.078 0.000 1.285 257 A HN 1.200 nan 8.150 nan 0.000 0.427 258 A N -0.151 122.696 122.820 0.044 0.000 1.884 258 A HA -0.060 4.259 4.320 -0.001 0.000 0.219 258 A C 1.455 179.049 177.584 0.017 0.000 1.197 258 A CA 2.073 54.121 52.037 0.018 0.000 0.637 258 A CB -0.552 18.434 19.000 -0.025 0.000 0.827 258 A HN 0.913 nan 8.150 nan 0.000 0.450 259 L N -0.624 120.526 121.223 -0.122 0.000 2.610 259 L HA 0.131 4.470 4.340 -0.001 0.000 0.232 259 L C 1.318 178.296 176.870 0.179 0.000 1.149 259 L CA 0.946 55.691 54.840 -0.160 0.000 0.872 259 L CB -0.783 40.714 42.059 -0.936 0.000 0.992 259 L HN 0.422 nan 8.230 nan 0.000 0.447 260 L N -1.430 119.918 121.223 0.207 0.000 2.808 260 L HA 0.167 4.506 4.340 -0.001 0.000 0.246 260 L C 0.772 177.753 176.870 0.185 0.000 1.153 260 L CA -0.160 54.844 54.840 0.273 0.000 0.956 260 L CB 0.458 42.670 42.059 0.255 0.000 1.270 260 L HN 0.112 nan 8.230 nan 0.000 0.528 261 D N 1.117 121.620 120.400 0.171 0.000 2.425 261 D HA -0.062 4.577 4.640 -0.001 0.000 0.247 261 D C 1.201 177.559 176.300 0.096 0.000 1.147 261 D CA -0.026 54.053 54.000 0.132 0.000 0.879 261 D CB 1.632 42.551 40.800 0.199 0.000 1.179 261 D HN 0.020 nan 8.370 nan 0.000 0.456 262 I N 3.973 124.555 120.570 0.021 0.000 2.315 262 I HA -0.249 3.921 4.170 -0.001 0.000 0.251 262 I C 1.402 177.484 176.117 -0.059 0.000 1.125 262 I CA 1.634 62.943 61.300 0.015 0.000 1.392 262 I CB 0.024 37.983 38.000 -0.069 0.000 1.065 262 I HN 0.438 nan 8.210 nan 0.000 0.424 263 D N -0.933 119.319 120.400 -0.247 0.000 2.369 263 D HA 0.005 4.644 4.640 -0.001 0.000 0.231 263 D C 1.625 177.566 176.300 -0.598 0.000 0.967 263 D CA 1.050 54.700 54.000 -0.583 0.000 0.905 263 D CB 0.092 40.250 40.800 -1.070 0.000 1.044 263 D HN 0.360 nan 8.370 nan 0.000 0.487 264 F N 1.118 121.127 119.950 0.099 0.000 2.721 264 F HA 0.274 4.801 4.527 -0.001 0.000 0.301 264 F C 1.678 177.665 175.800 0.311 0.000 1.096 264 F CA -0.426 57.692 58.000 0.197 0.000 1.308 264 F CB -0.149 38.891 39.000 0.067 0.000 1.086 264 F HN -0.195 nan 8.300 nan 0.000 0.587 265 G N 0.013 109.023 108.800 0.351 0.000 2.489 265 G HA2 0.274 4.233 3.960 -0.001 0.000 0.271 265 G HA3 0.274 4.233 3.960 -0.001 0.000 0.271 265 G C 0.200 175.355 174.900 0.426 0.000 1.427 265 G CA -0.082 45.237 45.100 0.364 0.000 1.057 265 G HN 0.155 nan 8.290 nan 0.000 0.532 266 T N -1.818 113.034 114.554 0.498 0.000 4.309 266 T HA 0.187 4.537 4.350 -0.001 0.000 0.242 266 T C 0.050 174.975 174.700 0.375 0.000 1.142 266 T CA -0.482 61.921 62.100 0.505 0.000 1.042 266 T CB -0.803 68.438 68.868 0.622 0.000 1.366 266 T HN 0.334 nan 8.240 nan 0.000 0.942 267 Y N 3.936 124.340 120.300 0.172 0.000 2.712 267 Y HA 0.165 4.714 4.550 -0.001 0.000 0.333 267 Y C -1.142 174.718 175.900 -0.067 0.000 1.225 267 Y CA -1.622 56.495 58.100 0.029 0.000 1.499 267 Y CB 0.927 39.390 38.460 0.005 0.000 1.288 267 Y HN 0.278 nan 8.280 nan 0.000 0.575 268 P HA -0.004 nan 4.420 nan 0.000 0.249 268 P C -0.687 176.125 177.300 -0.813 0.000 1.229 268 P CA 0.442 62.726 63.100 -1.360 0.000 0.788 268 P CB -0.113 30.797 31.700 -1.316 0.000 1.072 269 F N 2.246 122.123 119.950 -0.122 0.000 2.605 269 F HA 0.212 4.738 4.527 -0.001 0.000 0.352 269 F C 1.098 176.926 175.800 0.046 0.000 1.236 269 F CA -0.609 57.368 58.000 -0.038 0.000 1.267 269 F CB -0.384 38.604 39.000 -0.020 0.000 1.632 269 F HN -0.181 nan 8.300 nan 0.000 0.639 270 V N -2.576 117.403 119.914 0.109 0.000 3.203 270 V HA 0.643 4.762 4.120 -0.001 0.000 0.305 270 V C -0.220 175.929 176.094 0.092 0.000 1.361 270 V CA -0.951 61.441 62.300 0.152 0.000 1.066 270 V CB 1.411 33.336 31.823 0.170 0.000 1.085 270 V HN 0.175 nan 8.190 nan 0.000 0.456 271 T N -0.349 114.264 114.554 0.098 0.000 2.810 271 T HA 0.415 4.764 4.350 -0.001 0.000 0.277 271 T C 0.716 175.424 174.700 0.013 0.000 0.973 271 T CA 0.397 62.535 62.100 0.063 0.000 0.949 271 T CB 1.258 70.170 68.868 0.074 0.000 1.075 271 T HN 0.976 nan 8.240 nan 0.000 0.537 272 S N 1.249 116.928 115.700 -0.035 0.000 2.573 272 S HA 0.314 4.783 4.470 -0.001 0.000 0.244 272 S C -0.001 174.303 174.600 -0.494 0.000 0.984 272 S CA -0.649 57.459 58.200 -0.154 0.000 1.001 272 S CB -0.273 62.897 63.200 -0.051 0.000 0.788 272 S HN 0.767 nan 8.310 nan 0.000 0.456 273 S N 0.603 116.068 115.700 -0.391 0.000 2.667 273 S HA 0.508 4.977 4.470 -0.001 0.000 0.292 273 S C -1.019 173.470 174.600 -0.185 0.000 1.126 273 S CA -1.108 56.802 58.200 -0.484 0.000 0.881 273 S CB 0.695 63.612 63.200 -0.472 0.000 1.132 273 S HN 0.193 nan 8.310 nan 0.000 0.492 274 N N 0.419 119.041 118.700 -0.129 0.000 2.402 274 N HA 0.283 5.022 4.740 -0.001 0.000 0.252 274 N C 0.195 175.717 175.510 0.021 0.000 1.118 274 N CA -0.429 52.606 53.050 -0.025 0.000 0.945 274 N CB 0.301 38.788 38.487 0.000 0.000 1.147 274 N HN 0.608 nan 8.380 nan 0.000 0.495 275 C N 0.452 119.783 119.300 0.051 0.000 2.539 275 C HA 0.008 4.467 4.460 -0.001 0.000 0.268 275 C C 1.484 176.515 174.990 0.068 0.000 1.395 275 C CA -0.193 58.866 59.018 0.068 0.000 1.757 275 C CB -1.720 26.070 27.740 0.084 0.000 1.851 275 C HN 0.712 nan 8.230 nan 0.000 0.545 276 T N -1.731 112.864 114.554 0.069 0.000 2.788 276 T HA 0.294 4.643 4.350 -0.001 0.000 0.280 276 T C 1.273 175.976 174.700 0.006 0.000 0.984 276 T CA -0.131 61.980 62.100 0.019 0.000 0.972 276 T CB 1.038 69.900 68.868 -0.010 0.000 1.039 276 T HN -0.014 nan 8.240 nan 0.000 0.530 277 V N 1.636 121.522 119.914 -0.046 0.000 2.313 277 V HA -0.138 3.981 4.120 -0.001 0.000 0.253 277 V C 2.546 178.631 176.094 -0.015 0.000 1.070 277 V CA 2.886 65.164 62.300 -0.036 0.000 1.057 277 V CB -1.468 30.301 31.823 -0.090 0.000 0.653 277 V HN 1.134 nan 8.190 nan 0.000 0.450 278 G N -0.857 107.934 108.800 -0.014 0.000 2.462 278 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.220 278 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.220 278 G C 1.526 176.444 174.900 0.030 0.000 1.121 278 G CA 0.801 45.909 45.100 0.012 0.000 0.758 278 G HN 0.757 nan 8.290 nan 0.000 0.559 279 G N 0.205 109.026 108.800 0.036 0.000 2.470 279 G HA2 -0.063 3.896 3.960 -0.001 0.000 0.220 279 G HA3 -0.063 3.896 3.960 -0.001 0.000 0.220 279 G C 1.658 176.587 174.900 0.048 0.000 1.121 279 G CA 0.975 46.099 45.100 0.039 0.000 0.766 279 G HN 0.339 nan 8.290 nan 0.000 0.553 280 V N 0.389 120.329 119.914 0.044 0.000 2.358 280 V HA -0.195 3.925 4.120 -0.001 0.000 0.246 280 V C 2.965 179.096 176.094 0.062 0.000 1.047 280 V CA 1.743 64.075 62.300 0.054 0.000 1.035 280 V CB -0.587 31.260 31.823 0.039 0.000 0.658 280 V HN 0.496 nan 8.190 nan 0.000 0.452 281 C N 0.551 119.881 119.300 0.049 0.000 2.466 281 C HA -0.103 4.356 4.460 -0.001 0.000 0.278 281 C C 3.081 178.111 174.990 0.066 0.000 1.288 281 C CA 1.549 60.601 59.018 0.056 0.000 1.722 281 C CB -1.237 26.527 27.740 0.039 0.000 2.017 281 C HN 0.754 nan 8.230 nan 0.000 0.488 282 T N -1.581 113.008 114.554 0.058 0.000 3.043 282 T HA 0.066 4.415 4.350 -0.001 0.000 0.263 282 T C 1.744 176.489 174.700 0.075 0.000 1.094 282 T CA 1.578 63.714 62.100 0.060 0.000 1.127 282 T CB -0.378 68.516 68.868 0.043 0.000 0.905 282 T HN 0.500 nan 8.240 nan 0.000 0.490 283 G N 0.586 109.433 108.800 0.078 0.000 2.838 283 G HA2 0.329 4.288 3.960 -0.001 0.000 0.210 283 G HA3 0.329 4.288 3.960 -0.001 0.000 0.210 283 G C 1.216 176.183 174.900 0.112 0.000 1.153 283 G CA -0.008 45.144 45.100 0.085 0.000 0.778 283 G HN 0.534 nan 8.290 nan 0.000 0.539 284 L N -0.878 120.429 121.223 0.141 0.000 2.878 284 L HA 0.323 4.662 4.340 -0.001 0.000 0.253 284 L C 1.646 178.639 176.870 0.205 0.000 1.135 284 L CA 0.319 55.288 54.840 0.215 0.000 0.943 284 L CB 0.613 42.807 42.059 0.226 0.000 1.307 284 L HN 0.233 nan 8.230 nan 0.000 0.545 285 G N 2.503 111.394 108.800 0.151 0.000 2.176 285 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.252 285 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.252 285 G C 0.110 175.093 174.900 0.138 0.000 1.024 285 G CA 0.565 45.749 45.100 0.140 0.000 0.755 285 G HN 0.466 nan 8.290 nan 0.000 0.507 286 I N -2.227 118.416 120.570 0.122 0.000 2.562 286 I HA 0.825 4.994 4.170 -0.001 0.000 0.301 286 I C -2.043 174.124 176.117 0.083 0.000 1.003 286 I CA -3.134 58.234 61.300 0.112 0.000 1.127 286 I CB 2.309 40.364 38.000 0.092 0.000 1.304 286 I HN -0.063 nan 8.210 nan 0.000 0.446 287 P HA 0.291 nan 4.420 nan 0.000 0.276 287 P C -2.248 175.072 177.300 0.033 0.000 1.252 287 P CA -1.517 61.617 63.100 0.057 0.000 0.802 287 P CB 0.472 32.213 31.700 0.068 0.000 1.035 288 P HA -0.179 nan 4.420 nan 0.000 0.219 288 P C 1.348 178.643 177.300 -0.009 0.000 1.146 288 P CA 1.576 64.675 63.100 -0.002 0.000 0.808 288 P CB -0.082 31.612 31.700 -0.010 0.000 0.779 289 Q N -0.078 119.721 119.800 -0.001 0.000 2.436 289 Q HA -0.058 4.281 4.340 -0.001 0.000 0.209 289 Q C 0.522 176.506 176.000 -0.027 0.000 0.965 289 Q CA 1.073 56.869 55.803 -0.012 0.000 0.910 289 Q CB -1.075 27.663 28.738 -0.001 0.000 0.980 289 Q HN 0.297 nan 8.270 nan 0.000 0.491 290 N N 0.387 119.074 118.700 -0.022 0.000 2.251 290 N HA 0.300 5.039 4.740 -0.001 0.000 0.217 290 N C -0.742 174.743 175.510 -0.042 0.000 1.124 290 N CA -0.023 52.998 53.050 -0.048 0.000 0.843 290 N CB 0.673 39.135 38.487 -0.042 0.000 1.024 290 N HN 0.198 nan 8.380 nan 0.000 0.501 291 I N 0.293 120.842 120.570 -0.035 0.000 2.330 291 I HA 0.336 4.505 4.170 -0.001 0.000 0.289 291 I C 1.085 177.172 176.117 -0.049 0.000 1.001 291 I CA -0.676 60.602 61.300 -0.037 0.000 1.193 291 I CB 1.450 39.432 38.000 -0.029 0.000 1.345 291 I HN 0.110 nan 8.210 nan 0.000 0.461 292 G N 5.149 113.912 108.800 -0.061 0.000 3.372 292 G HA2 0.087 4.046 3.960 -0.001 0.000 0.178 292 G HA3 0.087 4.046 3.960 -0.001 0.000 0.178 292 G C -0.154 174.689 174.900 -0.095 0.000 1.817 292 G CA -0.181 44.879 45.100 -0.067 0.000 0.996 292 G HN 0.456 nan 8.290 nan 0.000 0.559 293 D N 0.255 120.567 120.400 -0.147 0.000 2.389 293 D HA 0.381 5.021 4.640 -0.001 0.000 0.247 293 D C -0.385 175.667 176.300 -0.413 0.000 1.128 293 D CA 0.227 54.057 54.000 -0.284 0.000 0.884 293 D CB 1.822 42.381 40.800 -0.402 0.000 1.194 293 D HN -0.073 nan 8.370 nan 0.000 0.441 294 V N 4.166 123.898 119.914 -0.304 0.000 2.376 294 V HA 0.155 4.274 4.120 -0.001 0.000 0.287 294 V C -0.840 175.250 176.094 -0.006 0.000 1.015 294 V CA -0.795 61.421 62.300 -0.139 0.000 0.834 294 V CB 0.373 32.213 31.823 0.028 0.000 1.001 294 V HN 0.323 nan 8.190 nan 0.000 0.428 295 Y N 2.202 122.602 120.300 0.165 0.000 2.320 295 Y HA 0.665 5.214 4.550 -0.001 0.000 0.334 295 Y C 0.943 176.775 175.900 -0.113 0.000 1.055 295 Y CA -1.209 56.938 58.100 0.078 0.000 1.143 295 Y CB 1.595 40.124 38.460 0.115 0.000 1.193 295 Y HN 0.632 nan 8.280 nan 0.000 0.477 296 G N 2.458 111.027 108.800 -0.385 0.000 2.329 296 G HA2 0.470 4.430 3.960 -0.001 0.000 0.309 296 G HA3 0.470 4.430 3.960 -0.001 0.000 0.309 296 G C -1.089 173.531 174.900 -0.468 0.000 1.110 296 G CA -0.530 43.915 45.100 -1.091 0.000 0.923 296 G HN 0.467 nan 8.290 nan 0.000 0.430 297 V N 3.440 123.202 119.914 -0.254 0.000 2.408 297 V HA 0.379 4.498 4.120 -0.001 0.000 0.267 297 V C 0.380 176.389 176.094 -0.142 0.000 1.047 297 V CA -0.511 61.701 62.300 -0.146 0.000 0.937 297 V CB 1.010 32.773 31.823 -0.099 0.000 0.999 297 V HN 0.671 nan 8.190 nan 0.000 0.472 298 V N 4.611 124.460 119.914 -0.109 0.000 2.483 298 V HA 0.564 4.684 4.120 -0.001 0.000 0.297 298 V C -0.205 175.873 176.094 -0.026 0.000 1.027 298 V CA -0.924 61.336 62.300 -0.066 0.000 0.855 298 V CB 1.478 33.264 31.823 -0.062 0.000 0.995 298 V HN 0.878 nan 8.190 nan 0.000 0.424 299 K N 4.729 125.097 120.400 -0.053 0.000 2.355 299 K HA 0.512 4.832 4.320 -0.001 0.000 0.270 299 K C 1.331 177.926 176.600 -0.008 0.000 1.003 299 K CA 0.435 56.656 56.287 -0.110 0.000 0.957 299 K CB 1.553 33.881 32.500 -0.286 0.000 0.939 299 K HN 1.022 nan 8.250 nan 0.000 0.482 300 A N 3.869 126.736 122.820 0.079 0.000 2.125 300 A HA -0.081 4.239 4.320 -0.001 0.000 0.219 300 A C -0.070 177.787 177.584 0.456 0.000 1.156 300 A CA 1.137 53.380 52.037 0.343 0.000 0.671 300 A CB -0.615 18.624 19.000 0.398 0.000 0.794 300 A HN 0.723 nan 8.150 nan 0.000 0.459 301 Y N -4.322 116.132 120.300 0.255 0.000 2.644 301 Y HA 0.711 5.261 4.550 -0.001 0.000 0.338 301 Y C -0.328 175.734 175.900 0.270 0.000 1.119 301 Y CA -1.429 56.842 58.100 0.286 0.000 1.060 301 Y CB 0.296 38.881 38.460 0.208 0.000 1.294 301 Y HN -0.184 nan 8.280 nan 0.000 0.472 302 T N 1.736 116.558 114.554 0.446 0.000 2.902 302 T HA 0.674 5.023 4.350 -0.001 0.000 0.283 302 T C -0.371 174.606 174.700 0.461 0.000 1.009 302 T CA -0.343 61.992 62.100 0.393 0.000 1.051 302 T CB 1.289 70.506 68.868 0.581 0.000 0.999 302 T HN 0.937 nan 8.240 nan 0.000 0.474 303 T N -0.265 114.404 114.554 0.192 0.000 2.864 303 T HA 0.828 5.178 4.350 -0.001 0.000 0.299 303 T C -1.161 173.491 174.700 -0.080 0.000 1.166 303 T CA -1.265 60.920 62.100 0.142 0.000 1.007 303 T CB 2.156 71.104 68.868 0.133 0.000 1.219 303 T HN 0.934 nan 8.240 nan 0.000 0.506 304 R N -0.119 120.306 120.500 -0.125 0.000 2.644 304 R HA 0.637 4.977 4.340 -0.001 0.000 0.257 304 R C -2.370 173.868 176.300 -0.103 0.000 1.082 304 R CA -1.008 54.967 56.100 -0.208 0.000 0.927 304 R CB 1.291 31.155 30.300 -0.726 0.000 1.258 304 R HN 0.566 nan 8.270 nan 0.000 0.459 305 V N 2.056 121.934 119.914 -0.059 0.000 2.495 305 V HA 0.940 5.059 4.120 -0.001 0.000 0.298 305 V C 0.603 176.672 176.094 -0.041 0.000 1.031 305 V CA 0.248 62.538 62.300 -0.017 0.000 0.871 305 V CB 0.856 32.698 31.823 0.032 0.000 0.988 305 V HN 1.257 nan 8.190 nan 0.000 0.432 306 G N 4.027 112.798 108.800 -0.048 0.000 2.408 306 G HA2 0.051 4.011 3.960 -0.001 0.000 0.682 306 G HA3 0.051 4.011 3.960 -0.001 0.000 0.682 306 G C -1.148 173.680 174.900 -0.121 0.000 1.303 306 G CA -0.970 44.100 45.100 -0.051 0.000 0.966 306 G HN 0.559 nan 8.290 nan 0.000 0.560 307 I N 1.083 121.572 120.570 -0.136 0.000 2.662 307 I HA 0.683 4.852 4.170 -0.001 0.000 0.291 307 I C 1.223 177.010 176.117 -0.551 0.000 1.046 307 I CA 1.058 62.164 61.300 -0.323 0.000 1.361 307 I CB 0.095 37.891 38.000 -0.339 0.000 1.429 307 I HN 2.193 nan 8.210 nan 0.000 0.558 308 G N 3.004 111.384 108.800 -0.699 0.000 2.316 308 G HA2 0.392 4.351 3.960 -0.001 0.000 0.468 308 G HA3 0.392 4.351 3.960 -0.001 0.000 0.468 308 G C -0.785 173.919 174.900 -0.328 0.000 1.523 308 G CA -0.469 44.255 45.100 -0.626 0.000 0.972 308 G HN 0.879 nan 8.290 nan 0.000 0.667 309 A N 0.481 123.210 122.820 -0.151 0.000 2.565 309 A HA 0.522 4.841 4.320 -0.001 0.000 0.237 309 A C -0.218 177.354 177.584 -0.020 0.000 1.053 309 A CA 0.630 52.650 52.037 -0.028 0.000 0.755 309 A CB 0.174 19.217 19.000 0.072 0.000 0.980 309 A HN 1.927 nan 8.150 nan 0.000 0.506 310 F N 5.235 125.100 119.950 -0.142 0.000 3.050 310 F HA 0.435 4.961 4.527 -0.001 0.000 0.382 310 F C -2.418 173.420 175.800 0.063 0.000 1.246 310 F CA -2.554 55.383 58.000 -0.105 0.000 1.217 310 F CB 1.125 39.985 39.000 -0.233 0.000 1.795 310 F HN 0.354 nan 8.300 nan 0.000 0.622 311 P HA -0.189 nan 4.420 nan 0.000 0.218 311 P C 1.462 178.869 177.300 0.179 0.000 1.154 311 P CA 2.485 65.675 63.100 0.150 0.000 0.872 311 P CB 0.143 31.819 31.700 -0.040 0.000 0.790 312 T N -4.518 110.228 114.554 0.320 0.000 3.144 312 T HA 0.094 4.443 4.350 -0.001 0.000 0.249 312 T C 0.537 175.121 174.700 -0.193 0.000 1.089 312 T CA -0.403 61.882 62.100 0.310 0.000 0.989 312 T CB -0.732 68.506 68.868 0.618 0.000 0.992 312 T HN 0.118 nan 8.240 nan 0.000 0.540 313 E N 1.831 121.533 120.200 -0.830 0.000 2.608 313 E HA -0.056 4.294 4.350 -0.001 0.000 0.259 313 E C -0.409 175.903 176.600 -0.481 0.000 0.951 313 E CA 0.213 55.933 56.400 -1.134 0.000 0.945 313 E CB 0.343 29.458 29.700 -0.974 0.000 0.916 313 E HN 0.270 nan 8.360 nan 0.000 0.477 314 Q N 4.722 124.257 119.800 -0.440 0.000 2.506 314 Q HA 0.284 4.624 4.340 -0.001 0.000 0.242 314 Q C -0.548 175.307 176.000 -0.241 0.000 1.060 314 Q CA -0.272 55.331 55.803 -0.333 0.000 0.826 314 Q CB 0.840 29.282 28.738 -0.494 0.000 1.169 314 Q HN 0.558 nan 8.270 nan 0.000 0.521 315 I N 3.620 124.085 120.570 -0.175 0.000 2.243 315 I HA 0.153 4.322 4.170 -0.001 0.000 0.289 315 I C -0.167 175.886 176.117 -0.106 0.000 1.140 315 I CA -0.275 60.950 61.300 -0.124 0.000 1.289 315 I CB -0.386 37.556 38.000 -0.097 0.000 1.498 315 I HN 0.449 nan 8.210 nan 0.000 0.561 316 N N 1.670 120.298 118.700 -0.120 0.000 3.395 316 N HA 0.015 4.754 4.740 -0.001 0.000 0.293 316 N C 0.302 175.744 175.510 -0.114 0.000 1.489 316 N CA -0.869 52.120 53.050 -0.102 0.000 0.871 316 N CB 0.484 38.911 38.487 -0.099 0.000 1.649 316 N HN 0.116 nan 8.380 nan 0.000 0.501 317 E N -0.749 119.392 120.200 -0.098 0.000 2.160 317 E HA -0.115 4.234 4.350 -0.001 0.000 0.195 317 E C 1.011 177.524 176.600 -0.145 0.000 0.991 317 E CA 1.319 57.659 56.400 -0.100 0.000 0.810 317 E CB -0.063 29.591 29.700 -0.076 0.000 0.742 317 E HN 0.497 nan 8.360 nan 0.000 0.466 318 I N 0.617 121.071 120.570 -0.193 0.000 2.163 318 I HA -0.141 4.029 4.170 -0.001 0.000 0.240 318 I C 2.543 178.445 176.117 -0.357 0.000 1.081 318 I CA 1.516 62.630 61.300 -0.309 0.000 1.353 318 I CB -1.681 36.044 38.000 -0.458 0.000 1.054 318 I HN 0.271 nan 8.210 nan 0.000 0.407 319 G N 0.867 109.474 108.800 -0.320 0.000 2.440 319 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.218 319 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.218 319 G C 1.295 176.087 174.900 -0.179 0.000 1.154 319 G CA 0.782 45.723 45.100 -0.264 0.000 0.767 319 G HN 0.331 nan 8.290 nan 0.000 0.552 320 D N 0.072 120.388 120.400 -0.139 0.000 2.182 320 D HA -0.096 4.543 4.640 -0.001 0.000 0.201 320 D C 2.355 178.593 176.300 -0.102 0.000 0.986 320 D CA 0.619 54.566 54.000 -0.087 0.000 0.847 320 D CB -0.143 40.617 40.800 -0.067 0.000 0.942 320 D HN 0.271 nan 8.370 nan 0.000 0.467 321 L N 0.501 121.631 121.223 -0.155 0.000 2.109 321 L HA -0.033 4.306 4.340 -0.001 0.000 0.207 321 L C 2.131 178.861 176.870 -0.234 0.000 1.086 321 L CA 1.149 55.886 54.840 -0.172 0.000 0.760 321 L CB -0.366 41.581 42.059 -0.187 0.000 0.910 321 L HN -0.031 nan 8.230 nan 0.000 0.437 322 L N -1.042 119.992 121.223 -0.315 0.000 2.044 322 L HA -0.173 4.167 4.340 -0.001 0.000 0.205 322 L C 2.612 179.311 176.870 -0.286 0.000 1.075 322 L CA 1.498 56.057 54.840 -0.469 0.000 0.747 322 L CB -0.615 41.071 42.059 -0.621 0.000 0.903 322 L HN 0.412 nan 8.230 nan 0.000 0.435 323 Q N 0.205 119.920 119.800 -0.141 0.000 2.084 323 Q HA -0.220 4.119 4.340 -0.001 0.000 0.202 323 Q C 2.064 178.051 176.000 -0.022 0.000 0.978 323 Q CA 1.571 57.356 55.803 -0.030 0.000 0.844 323 Q CB 0.051 28.810 28.738 0.035 0.000 0.898 323 Q HN 0.447 nan 8.270 nan 0.000 0.426 324 N N 0.404 119.095 118.700 -0.014 0.000 2.062 324 N HA -0.110 4.629 4.740 -0.001 0.000 0.191 324 N C 1.772 177.214 175.510 -0.114 0.000 1.042 324 N CA 1.282 54.362 53.050 0.051 0.000 0.845 324 N CB -0.127 38.382 38.487 0.037 0.000 1.024 324 N HN 0.243 nan 8.380 nan 0.000 0.424 325 R N -0.281 120.101 120.500 -0.196 0.000 2.193 325 R HA -0.012 4.328 4.340 -0.001 0.000 0.229 325 R C 1.765 177.807 176.300 -0.431 0.000 1.110 325 R CA 1.068 56.993 56.100 -0.291 0.000 0.988 325 R CB -0.201 29.970 30.300 -0.216 0.000 0.871 325 R HN 0.185 nan 8.270 nan 0.000 0.458 326 G N -0.765 107.833 108.800 -0.336 0.000 3.088 326 G HA2 -0.064 3.896 3.960 -0.001 0.000 0.217 326 G HA3 -0.064 3.896 3.960 -0.001 0.000 0.217 326 G C -0.464 174.230 174.900 -0.343 0.000 1.159 326 G CA -0.314 44.654 45.100 -0.219 0.000 0.760 326 G HN 0.359 nan 8.290 nan 0.000 0.550 327 H N 0.556 119.375 119.070 -0.417 0.000 2.626 327 H HA -0.102 4.454 4.556 -0.001 0.000 0.317 327 H C -0.170 174.380 175.328 -1.298 0.000 1.140 327 H CA 1.001 56.301 56.048 -1.247 0.000 1.134 327 H CB -1.393 27.771 29.762 -0.995 0.000 1.486 327 H HN 0.381 nan 8.280 nan 0.000 0.417 328 E N 0.465 120.353 120.200 -0.521 0.000 1.852 328 E HA 0.126 4.476 4.350 -0.001 0.000 0.276 328 E C 0.491 177.059 176.600 -0.055 0.000 1.163 328 E CA 0.045 56.304 56.400 -0.234 0.000 1.117 328 E CB -0.529 29.174 29.700 0.006 0.000 1.124 328 E HN 0.488 nan 8.360 nan 0.000 0.458 329 W N -0.871 120.488 121.300 0.098 0.000 3.107 329 W HA 0.581 5.241 4.660 -0.001 0.000 0.331 329 W C 0.283 176.838 176.519 0.059 0.000 1.204 329 W CA -2.017 55.368 57.345 0.068 0.000 1.184 329 W CB -0.099 29.394 29.460 0.055 0.000 1.421 329 W HN 0.253 nan 8.180 nan 0.000 0.544 330 G N 1.932 110.929 108.800 0.329 0.000 2.337 330 G HA2 0.020 3.979 3.960 -0.001 0.000 0.265 330 G HA3 0.020 3.979 3.960 -0.001 0.000 0.265 330 G C 0.721 175.770 174.900 0.249 0.000 0.745 330 G CA 0.427 45.660 45.100 0.222 0.000 1.005 330 G HN 1.289 nan 8.290 nan 0.000 0.323 331 V N 2.741 122.758 119.914 0.172 0.000 2.317 331 V HA -0.198 3.922 4.120 -0.001 0.000 0.251 331 V C 2.369 178.562 176.094 0.166 0.000 1.065 331 V CA 3.796 66.192 62.300 0.161 0.000 1.049 331 V CB -0.221 31.687 31.823 0.142 0.000 0.651 331 V HN 1.166 nan 8.190 nan 0.000 0.450 332 T N -6.905 107.730 114.554 0.136 0.000 3.154 332 T HA -0.010 4.339 4.350 -0.001 0.000 0.258 332 T C 1.652 176.381 174.700 0.049 0.000 0.899 332 T CA 0.868 63.019 62.100 0.085 0.000 0.908 332 T CB -0.223 68.676 68.868 0.051 0.000 1.260 332 T HN 0.309 nan 8.240 nan 0.000 0.521 333 T N 1.147 115.732 114.554 0.051 0.000 2.929 333 T HA 0.223 4.573 4.350 -0.001 0.000 0.271 333 T C 1.844 176.571 174.700 0.044 0.000 1.085 333 T CA 2.211 64.330 62.100 0.032 0.000 1.125 333 T CB -1.213 67.676 68.868 0.035 0.000 0.874 333 T HN 1.286 nan 8.240 nan 0.000 0.494 334 G N 1.045 109.892 108.800 0.078 0.000 2.159 334 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.256 334 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.256 334 G C 0.139 175.089 174.900 0.084 0.000 0.977 334 G CA 0.110 45.254 45.100 0.073 0.000 0.652 334 G HN 0.592 nan 8.290 nan 0.000 0.531 335 R N 0.669 121.227 120.500 0.096 0.000 2.254 335 R HA 0.385 4.725 4.340 -0.001 0.000 0.318 335 R C 0.480 176.863 176.300 0.137 0.000 1.031 335 R CA -0.550 55.604 56.100 0.090 0.000 0.905 335 R CB 0.869 31.207 30.300 0.062 0.000 1.050 335 R HN 0.188 nan 8.270 nan 0.000 0.456 336 K N 3.358 123.840 120.400 0.136 0.000 2.401 336 K HA 0.044 4.364 4.320 -0.001 0.000 0.278 336 K C 0.171 176.848 176.600 0.127 0.000 1.018 336 K CA 0.282 56.674 56.287 0.175 0.000 0.981 336 K CB 0.676 33.263 32.500 0.145 0.000 0.933 336 K HN 0.313 nan 8.250 nan 0.000 0.477 337 R N 2.559 123.139 120.500 0.133 0.000 2.459 337 R HA 0.231 4.570 4.340 -0.001 0.000 0.281 337 R C -0.035 176.340 176.300 0.124 0.000 1.050 337 R CA -0.635 55.529 56.100 0.106 0.000 1.055 337 R CB 0.800 31.158 30.300 0.096 0.000 1.045 337 R HN 0.432 nan 8.270 nan 0.000 0.495 338 R N 0.820 121.407 120.500 0.145 0.000 2.410 338 R HA 0.312 4.652 4.340 -0.001 0.000 0.288 338 R C -0.542 175.990 176.300 0.386 0.000 1.051 338 R CA -0.316 55.913 56.100 0.215 0.000 1.021 338 R CB 0.800 31.260 30.300 0.267 0.000 1.032 338 R HN 0.544 nan 8.270 nan 0.000 0.481 339 C N 0.899 120.360 119.300 0.269 0.000 2.667 339 C HA 0.953 5.412 4.460 -0.001 0.000 0.323 339 C C 0.536 175.545 174.990 0.032 0.000 1.214 339 C CA -0.537 58.661 59.018 0.300 0.000 1.721 339 C CB 1.779 29.601 27.740 0.138 0.000 2.275 339 C HN 0.991 nan 8.230 nan 0.000 0.491 340 G N -0.520 108.381 108.800 0.168 0.000 2.550 340 G HA2 0.563 4.523 3.960 -0.001 0.000 0.293 340 G HA3 0.563 4.523 3.960 -0.001 0.000 0.293 340 G C -1.771 173.229 174.900 0.167 0.000 1.402 340 G CA -0.732 44.304 45.100 -0.107 0.000 0.784 340 G HN 0.721 nan 8.290 nan 0.000 0.482 341 W N -0.662 120.783 121.300 0.242 0.000 2.049 341 W HA 0.509 5.169 4.660 -0.000 0.000 0.356 341 W C 0.872 177.638 176.519 0.412 0.000 1.323 341 W CA -0.562 56.959 57.345 0.292 0.000 1.336 341 W CB 0.511 30.108 29.460 0.230 0.000 1.176 341 W HN 0.450 nan 8.180 nan 0.000 0.623 342 L N 2.461 124.098 121.223 0.690 0.000 2.506 342 L HA 0.022 4.362 4.340 -0.001 0.000 0.281 342 L C -0.178 176.984 176.870 0.487 0.000 1.228 342 L CA 0.915 56.061 54.840 0.510 0.000 0.850 342 L CB 0.109 42.428 42.059 0.434 0.000 1.110 342 L HN 0.302 nan 8.230 nan 0.000 0.496 343 D N 3.740 124.378 120.400 0.397 0.000 2.542 343 D HA 0.183 4.822 4.640 -0.001 0.000 0.252 343 D C 0.487 176.924 176.300 0.230 0.000 1.222 343 D CA -0.306 53.914 54.000 0.367 0.000 0.895 343 D CB 0.998 42.084 40.800 0.477 0.000 1.207 343 D HN 0.613 nan 8.370 nan 0.000 0.558 344 L N 2.685 124.013 121.223 0.176 0.000 2.395 344 L HA -0.031 4.308 4.340 -0.001 0.000 0.218 344 L C 2.283 179.188 176.870 0.059 0.000 1.130 344 L CA 0.312 55.221 54.840 0.114 0.000 0.826 344 L CB -0.157 41.974 42.059 0.121 0.000 0.941 344 L HN 0.432 nan 8.230 nan 0.000 0.451 345 M N 0.242 119.841 119.600 -0.002 0.000 2.086 345 M HA -0.177 4.303 4.480 -0.001 0.000 0.261 345 M C 2.455 178.773 176.300 0.030 0.000 1.067 345 M CA 1.904 57.149 55.300 -0.090 0.000 1.116 345 M CB -0.691 31.559 32.600 -0.583 0.000 1.348 345 M HN 0.340 nan 8.290 nan 0.000 0.407 346 I N -2.785 117.807 120.570 0.037 0.000 2.546 346 I HA -0.187 3.983 4.170 -0.001 0.000 0.255 346 I C 1.961 178.031 176.117 -0.077 0.000 1.163 346 I CA 1.019 62.218 61.300 -0.167 0.000 1.457 346 I CB -0.537 37.286 38.000 -0.295 0.000 1.092 346 I HN 0.120 nan 8.210 nan 0.000 0.434 347 L N 0.775 122.008 121.223 0.017 0.000 2.109 347 L HA -0.019 4.321 4.340 -0.001 0.000 0.207 347 L C 2.935 179.875 176.870 0.116 0.000 1.086 347 L CA 1.093 55.979 54.840 0.076 0.000 0.760 347 L CB -0.502 41.606 42.059 0.081 0.000 0.910 347 L HN 0.172 nan 8.230 nan 0.000 0.437 348 R N -0.988 119.569 120.500 0.096 0.000 2.075 348 R HA -0.198 4.141 4.340 -0.001 0.000 0.232 348 R C 2.321 178.675 176.300 0.090 0.000 1.126 348 R CA 1.606 57.775 56.100 0.114 0.000 0.963 348 R CB -0.538 29.817 30.300 0.092 0.000 0.858 348 R HN 0.241 nan 8.270 nan 0.000 0.435 349 Y N 1.447 121.702 120.300 -0.075 0.000 2.181 349 Y HA -0.196 4.353 4.550 -0.002 0.000 0.288 349 Y C 2.241 178.020 175.900 -0.202 0.000 1.146 349 Y CA 1.227 59.241 58.100 -0.144 0.000 1.164 349 Y CB -0.410 37.881 38.460 -0.282 0.000 0.982 349 Y HN 0.042 nan 8.280 nan 0.000 0.515 350 A N -0.763 121.915 122.820 -0.236 0.000 1.933 350 A HA -0.241 4.079 4.320 -0.001 0.000 0.218 350 A C 2.067 179.377 177.584 -0.458 0.000 1.175 350 A CA 1.938 53.783 52.037 -0.319 0.000 0.628 350 A CB -1.217 17.771 19.000 -0.020 0.000 0.814 350 A HN 0.705 nan 8.150 nan 0.000 0.444 351 H N -0.439 118.411 119.070 -0.367 0.000 2.357 351 H HA 0.030 4.586 4.556 -0.001 0.000 0.301 351 H C 1.884 176.941 175.328 -0.453 0.000 1.082 351 H CA 2.039 57.810 56.048 -0.461 0.000 1.342 351 H CB -0.366 29.351 29.762 -0.075 0.000 1.389 351 H HN 0.416 nan 8.280 nan 0.000 0.511 352 M N -0.851 118.475 119.600 -0.458 0.000 2.144 352 M HA -0.171 4.308 4.480 -0.001 0.000 0.260 352 M C 2.107 178.068 176.300 -0.564 0.000 1.067 352 M CA 1.484 56.493 55.300 -0.486 0.000 1.095 352 M CB 0.061 32.461 32.600 -0.334 0.000 1.365 352 M HN 0.176 nan 8.290 nan 0.000 0.406 353 V N -0.273 119.232 119.914 -0.682 0.000 2.599 353 V HA -0.106 4.014 4.120 -0.001 0.000 0.245 353 V C 1.672 177.404 176.094 -0.602 0.000 1.046 353 V CA 1.276 63.137 62.300 -0.732 0.000 1.065 353 V CB -0.448 30.785 31.823 -0.984 0.000 0.703 353 V HN 0.428 nan 8.190 nan 0.000 0.464 354 N N 0.267 118.563 118.700 -0.673 0.000 2.405 354 N HA 0.084 4.824 4.740 -0.001 0.000 0.175 354 N C 1.474 176.679 175.510 -0.507 0.000 1.051 354 N CA 0.992 53.671 53.050 -0.620 0.000 0.899 354 N CB 0.383 38.338 38.487 -0.887 0.000 1.000 354 N HN 0.501 nan 8.380 nan 0.000 0.451 355 G N 1.474 109.948 108.800 -0.544 0.000 2.314 355 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.292 355 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.292 355 G C -0.183 174.715 174.900 -0.003 0.000 1.059 355 G CA -0.311 44.600 45.100 -0.314 0.000 0.982 355 G HN 0.335 nan 8.290 nan 0.000 0.505 356 F N 0.215 120.322 119.950 0.262 0.000 2.623 356 F HA 0.153 4.680 4.527 -0.001 0.000 0.383 356 F C 2.196 178.085 175.800 0.147 0.000 1.077 356 F CA 0.590 58.694 58.000 0.174 0.000 1.268 356 F CB 0.686 39.751 39.000 0.109 0.000 1.053 356 F HN 0.276 nan 8.300 nan 0.000 0.571 357 T N 0.162 114.895 114.554 0.298 0.000 3.051 357 T HA 0.525 4.874 4.350 -0.001 0.000 0.255 357 T C 0.357 175.187 174.700 0.216 0.000 1.085 357 T CA 0.350 62.569 62.100 0.198 0.000 1.109 357 T CB 0.287 69.229 68.868 0.124 0.000 0.921 357 T HN 0.681 nan 8.240 nan 0.000 0.488 358 A N 0.302 123.306 122.820 0.307 0.000 2.601 358 A HA 0.724 5.043 4.320 -0.001 0.000 0.291 358 A C -1.796 175.880 177.584 0.154 0.000 1.075 358 A CA -1.066 51.108 52.037 0.227 0.000 0.671 358 A CB 0.826 20.011 19.000 0.308 0.000 1.277 358 A HN 0.306 nan 8.150 nan 0.000 0.417 359 L N 0.030 121.255 121.223 0.004 0.000 2.319 359 L HA 0.850 5.189 4.340 -0.001 0.000 0.267 359 L C 0.208 177.085 176.870 0.012 0.000 1.011 359 L CA -0.930 53.868 54.840 -0.069 0.000 0.818 359 L CB 2.235 44.220 42.059 -0.123 0.000 1.316 359 L HN 0.929 nan 8.230 nan 0.000 0.432 360 A N 2.389 125.216 122.820 0.011 0.000 2.360 360 A HA 0.574 4.893 4.320 -0.001 0.000 0.309 360 A C -1.076 176.530 177.584 0.036 0.000 1.311 360 A CA -0.376 51.715 52.037 0.091 0.000 0.805 360 A CB 0.797 19.824 19.000 0.045 0.000 1.144 360 A HN 0.509 nan 8.150 nan 0.000 0.486 361 L N 4.181 125.448 121.223 0.074 0.000 2.295 361 L HA 0.480 4.819 4.340 -0.001 0.000 0.288 361 L C 0.769 177.694 176.870 0.093 0.000 1.079 361 L CA 0.510 55.400 54.840 0.083 0.000 0.830 361 L CB 0.478 42.612 42.059 0.125 0.000 1.200 361 L HN 0.723 nan 8.230 nan 0.000 0.438 362 T N 0.845 115.432 114.554 0.055 0.000 2.927 362 T HA 0.446 4.796 4.350 -0.001 0.000 0.281 362 T C 0.327 175.065 174.700 0.063 0.000 0.998 362 T CA -0.626 61.499 62.100 0.043 0.000 1.019 362 T CB 1.027 69.890 68.868 -0.009 0.000 1.061 362 T HN 0.621 nan 8.240 nan 0.000 0.518 363 K N -0.184 120.260 120.400 0.075 0.000 3.069 363 K HA -0.172 4.147 4.320 -0.001 0.000 0.267 363 K C 0.798 177.520 176.600 0.203 0.000 1.082 363 K CA 0.546 56.910 56.287 0.128 0.000 0.782 363 K CB -1.877 30.696 32.500 0.121 0.000 1.230 363 K HN 0.531 nan 8.250 nan 0.000 0.488 364 L N 2.262 123.590 121.223 0.175 0.000 2.079 364 L HA -0.209 4.130 4.340 -0.001 0.000 0.210 364 L C 2.236 179.256 176.870 0.250 0.000 1.081 364 L CA 2.582 57.547 54.840 0.208 0.000 0.752 364 L CB -0.310 41.824 42.059 0.125 0.000 0.896 364 L HN 0.396 nan 8.230 nan 0.000 0.433 365 D N -0.722 119.787 120.400 0.180 0.000 2.265 365 D HA -0.246 4.394 4.640 -0.001 0.000 0.208 365 D C 2.050 178.422 176.300 0.120 0.000 0.977 365 D CA 1.058 55.159 54.000 0.169 0.000 0.871 365 D CB -0.398 40.465 40.800 0.104 0.000 0.925 365 D HN 0.369 nan 8.370 nan 0.000 0.485 366 I N 1.079 121.713 120.570 0.108 0.000 2.361 366 I HA -0.171 3.998 4.170 -0.001 0.000 0.251 366 I C 2.347 178.410 176.117 -0.090 0.000 1.133 366 I CA 0.669 61.966 61.300 -0.005 0.000 1.413 366 I CB -0.684 37.330 38.000 0.023 0.000 1.073 366 I HN 0.113 nan 8.210 nan 0.000 0.424 367 L N -0.103 121.100 121.223 -0.033 0.000 2.591 367 L HA -0.026 4.314 4.340 -0.001 0.000 0.228 367 L C 1.551 178.160 176.870 -0.436 0.000 1.133 367 L CA 0.056 54.759 54.840 -0.229 0.000 0.880 367 L CB -0.595 41.303 42.059 -0.269 0.000 1.033 367 L HN 0.085 nan 8.230 nan 0.000 0.450 368 D N 0.443 120.759 120.400 -0.139 0.000 2.271 368 D HA -0.158 4.481 4.640 -0.001 0.000 0.207 368 D C 2.077 178.191 176.300 -0.309 0.000 0.983 368 D CA 1.085 55.007 54.000 -0.131 0.000 0.878 368 D CB 0.171 41.031 40.800 0.100 0.000 0.920 368 D HN 0.159 nan 8.370 nan 0.000 0.479 369 V N 0.043 119.791 119.914 -0.276 0.000 3.431 369 V HA 0.061 4.181 4.120 -0.001 0.000 0.253 369 V C 1.084 177.021 176.094 -0.261 0.000 1.184 369 V CA 0.020 62.186 62.300 -0.224 0.000 1.104 369 V CB 0.174 31.907 31.823 -0.150 0.000 0.799 369 V HN 0.115 nan 8.190 nan 0.000 0.462 370 L N 0.717 121.741 121.223 -0.331 0.000 2.455 370 L HA 0.064 4.403 4.340 -0.001 0.000 0.272 370 L C 1.796 178.486 176.870 -0.299 0.000 1.174 370 L CA 0.471 55.147 54.840 -0.274 0.000 0.869 370 L CB 0.786 42.701 42.059 -0.239 0.000 1.130 370 L HN 0.161 nan 8.230 nan 0.000 0.474 371 S N 2.280 117.867 115.700 -0.188 0.000 2.387 371 S HA -0.051 4.419 4.470 -0.001 0.000 0.226 371 S C 0.495 174.998 174.600 -0.162 0.000 1.026 371 S CA 0.727 58.831 58.200 -0.159 0.000 0.972 371 S CB 0.136 63.274 63.200 -0.103 0.000 0.814 371 S HN 0.788 nan 8.310 nan 0.000 0.477 372 E N -0.632 119.476 120.200 -0.154 0.000 2.367 372 E HA 0.636 4.985 4.350 -0.001 0.000 0.273 372 E C -1.445 175.025 176.600 -0.216 0.000 0.903 372 E CA -1.002 55.295 56.400 -0.172 0.000 0.764 372 E CB 1.453 31.062 29.700 -0.152 0.000 1.252 372 E HN 0.279 nan 8.360 nan 0.000 0.446 373 I N 1.370 121.764 120.570 -0.294 0.000 2.512 373 I HA 0.342 4.511 4.170 -0.001 0.000 0.287 373 I C -0.605 175.126 176.117 -0.644 0.000 1.069 373 I CA -0.890 60.165 61.300 -0.408 0.000 1.056 373 I CB 2.006 39.918 38.000 -0.147 0.000 1.229 373 I HN 0.356 nan 8.210 nan 0.000 0.429 374 K N 4.805 124.342 120.400 -1.438 0.000 2.118 374 K HA 0.756 5.075 4.320 -0.001 0.000 0.267 374 K C -1.067 175.194 176.600 -0.566 0.000 0.991 374 K CA -0.750 54.844 56.287 -1.155 0.000 0.916 374 K CB 2.411 33.829 32.500 -1.804 0.000 1.041 374 K HN 0.266 nan 8.250 nan 0.000 0.455 375 V N 1.387 121.235 119.914 -0.110 0.000 2.577 375 V HA 0.315 4.434 4.120 -0.001 0.000 0.303 375 V C 0.171 176.461 176.094 0.327 0.000 1.042 375 V CA -1.150 61.248 62.300 0.163 0.000 0.872 375 V CB 1.824 33.654 31.823 0.012 0.000 0.998 375 V HN 0.947 nan 8.190 nan 0.000 0.423 376 G N 3.330 112.356 108.800 0.376 0.000 2.361 376 G HA2 0.454 4.413 3.960 -0.001 0.000 0.260 376 G HA3 0.454 4.413 3.960 -0.001 0.000 0.260 376 G C 0.684 175.646 174.900 0.103 0.000 1.261 376 G CA -0.136 45.019 45.100 0.092 0.000 0.897 376 G HN 0.969 nan 8.290 nan 0.000 0.499 377 I N 0.105 120.699 120.570 0.039 0.000 4.139 377 I HA 0.368 4.537 4.170 -0.001 0.000 0.320 377 I C 0.643 176.753 176.117 -0.011 0.000 1.290 377 I CA 0.046 61.390 61.300 0.073 0.000 1.253 377 I CB 0.372 38.457 38.000 0.141 0.000 1.122 377 I HN 0.486 nan 8.210 nan 0.000 0.421 378 S N -0.553 115.111 115.700 -0.060 0.000 2.595 378 S HA 0.557 5.026 4.470 -0.001 0.000 0.270 378 S C -1.605 172.996 174.600 0.003 0.000 1.145 378 S CA -0.707 57.425 58.200 -0.112 0.000 0.825 378 S CB 1.405 64.581 63.200 -0.041 0.000 1.107 378 S HN 0.131 nan 8.310 nan 0.000 0.461 379 Y N 0.867 121.167 120.300 -0.000 0.000 2.387 379 Y HA 0.680 5.229 4.550 -0.001 0.000 0.336 379 Y C 0.412 176.293 175.900 -0.031 0.000 1.067 379 Y CA -1.312 56.776 58.100 -0.019 0.000 1.114 379 Y CB 1.447 39.899 38.460 -0.013 0.000 1.208 379 Y HN 0.660 nan 8.280 nan 0.000 0.458 380 K N 3.168 123.650 120.400 0.136 0.000 2.270 380 K HA 0.539 4.859 4.320 -0.001 0.000 0.255 380 K C -1.527 175.093 176.600 0.034 0.000 0.936 380 K CA -0.929 55.394 56.287 0.060 0.000 0.809 380 K CB 2.186 34.710 32.500 0.040 0.000 1.131 380 K HN 0.380 nan 8.250 nan 0.000 0.427 381 L N 4.002 125.234 121.223 0.015 0.000 2.319 381 L HA 0.319 4.658 4.340 -0.001 0.000 0.281 381 L C -0.578 176.291 176.870 -0.000 0.000 1.005 381 L CA 0.144 54.984 54.840 -0.001 0.000 0.828 381 L CB 0.476 42.528 42.059 -0.011 0.000 1.227 381 L HN 0.847 nan 8.230 nan 0.000 0.415 382 N N 4.186 122.886 118.700 0.001 0.000 2.725 382 N HA -0.240 4.500 4.740 -0.001 0.000 0.251 382 N C 1.004 176.518 175.510 0.005 0.000 1.031 382 N CA 0.596 53.648 53.050 0.003 0.000 0.720 382 N CB -0.680 37.808 38.487 0.000 0.000 0.930 382 N HN 1.130 nan 8.380 nan 0.000 0.543 383 G N -1.135 107.671 108.800 0.010 0.000 2.212 383 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.266 383 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.266 383 G C -0.007 174.899 174.900 0.010 0.000 0.978 383 G CA 1.055 46.162 45.100 0.012 0.000 0.632 383 G HN 0.384 nan 8.290 nan 0.000 0.537 384 K N 0.767 121.170 120.400 0.005 0.000 2.292 384 K HA 0.627 4.947 4.320 -0.001 0.000 0.257 384 K C 0.583 177.182 176.600 -0.003 0.000 0.940 384 K CA -0.680 55.606 56.287 -0.001 0.000 0.811 384 K CB 1.100 33.596 32.500 -0.008 0.000 1.120 384 K HN 0.312 nan 8.250 nan 0.000 0.428 385 R N 2.409 122.906 120.500 -0.004 0.000 2.623 385 R HA 0.184 4.523 4.340 -0.001 0.000 0.271 385 R C 0.449 176.727 176.300 -0.037 0.000 1.043 385 R CA -0.124 55.972 56.100 -0.006 0.000 1.083 385 R CB -0.039 30.255 30.300 -0.011 0.000 0.974 385 R HN 0.656 nan 8.270 nan 0.000 0.436 386 I N 0.644 121.188 120.570 -0.043 0.000 2.488 386 I HA 0.317 4.487 4.170 -0.001 0.000 0.299 386 I C -1.373 174.637 176.117 -0.179 0.000 0.984 386 I CA -2.275 58.950 61.300 -0.124 0.000 1.250 386 I CB 1.474 39.412 38.000 -0.103 0.000 1.389 386 I HN 0.490 nan 8.210 nan 0.000 0.488 387 P HA -0.028 nan 4.420 nan 0.000 0.221 387 P C -0.468 176.715 177.300 -0.195 0.000 1.150 387 P CA 1.418 64.332 63.100 -0.311 0.000 0.800 387 P CB -0.057 31.405 31.700 -0.396 0.000 0.787 388 Y N -4.540 115.793 120.300 0.055 0.000 2.689 388 Y HA 0.541 5.090 4.550 -0.002 0.000 0.333 388 Y C -0.620 175.341 175.900 0.102 0.000 1.208 388 Y CA -2.074 56.082 58.100 0.093 0.000 1.055 388 Y CB -0.031 38.496 38.460 0.111 0.000 1.304 388 Y HN -0.323 nan 8.280 nan 0.000 0.455 389 F N 5.398 125.468 119.950 0.201 0.000 2.578 389 F HA 0.331 4.857 4.527 -0.002 0.000 0.381 389 F C -1.973 173.881 175.800 0.089 0.000 1.069 389 F CA -1.957 56.053 58.000 0.017 0.000 1.231 389 F CB 0.665 39.415 39.000 -0.416 0.000 1.086 389 F HN 0.274 nan 8.300 nan 0.000 0.564 390 P HA 0.134 nan 4.420 nan 0.000 0.276 390 P C -0.458 176.836 177.300 -0.010 0.000 1.230 390 P CA -0.146 62.925 63.100 -0.049 0.000 0.776 390 P CB 1.508 33.137 31.700 -0.119 0.000 0.888 391 A N 3.365 126.243 122.820 0.098 0.000 2.014 391 A HA -0.100 4.220 4.320 -0.001 0.000 0.218 391 A C 1.251 178.903 177.584 0.112 0.000 1.163 391 A CA 0.847 52.959 52.037 0.124 0.000 0.652 391 A CB -0.709 18.354 19.000 0.105 0.000 0.808 391 A HN 0.616 nan 8.150 nan 0.000 0.449 392 N N 0.649 119.395 118.700 0.077 0.000 2.437 392 N HA 0.051 4.791 4.740 -0.001 0.000 0.243 392 N C 0.773 176.325 175.510 0.070 0.000 1.041 392 N CA -0.182 52.916 53.050 0.081 0.000 0.940 392 N CB 0.677 39.202 38.487 0.062 0.000 1.133 392 N HN 0.352 nan 8.380 nan 0.000 0.506 393 Q N 2.304 122.183 119.800 0.131 0.000 2.248 393 Q HA -0.182 4.157 4.340 -0.001 0.000 0.208 393 Q C 0.185 176.250 176.000 0.108 0.000 0.984 393 Q CA 1.428 57.327 55.803 0.160 0.000 0.875 393 Q CB 0.405 29.314 28.738 0.286 0.000 0.910 393 Q HN 0.601 nan 8.270 nan 0.000 0.433 394 E N 0.215 120.473 120.200 0.098 0.000 2.204 394 E HA -0.127 4.222 4.350 -0.001 0.000 0.195 394 E C 1.981 178.592 176.600 0.018 0.000 0.990 394 E CA 0.415 56.855 56.400 0.066 0.000 0.821 394 E CB -0.115 29.625 29.700 0.067 0.000 0.750 394 E HN 0.385 nan 8.360 nan 0.000 0.477 395 I N 0.686 121.255 120.570 -0.002 0.000 2.286 395 I HA -0.186 3.984 4.170 -0.001 0.000 0.245 395 I C 2.106 178.174 176.117 -0.082 0.000 1.104 395 I CA 0.610 61.888 61.300 -0.036 0.000 1.397 395 I CB -0.817 37.159 38.000 -0.041 0.000 1.072 395 I HN 0.120 nan 8.210 nan 0.000 0.417 396 L N 0.400 121.554 121.223 -0.115 0.000 2.187 396 L HA -0.204 4.135 4.340 -0.001 0.000 0.213 396 L C 2.397 179.192 176.870 -0.124 0.000 1.100 396 L CA 1.480 56.209 54.840 -0.185 0.000 0.765 396 L CB -1.567 40.413 42.059 -0.132 0.000 0.904 396 L HN 0.307 nan 8.230 nan 0.000 0.437 397 Q N -0.210 119.556 119.800 -0.058 0.000 2.364 397 Q HA -0.171 4.169 4.340 -0.001 0.000 0.207 397 Q C 2.100 178.071 176.000 -0.048 0.000 0.970 397 Q CA 1.334 57.112 55.803 -0.041 0.000 0.888 397 Q CB 0.021 28.750 28.738 -0.015 0.000 0.951 397 Q HN 0.406 nan 8.270 nan 0.000 0.469 398 K N -0.763 119.603 120.400 -0.056 0.000 2.380 398 K HA 0.133 4.453 4.320 -0.001 0.000 0.198 398 K C 0.022 176.589 176.600 -0.055 0.000 1.070 398 K CA 0.293 56.554 56.287 -0.044 0.000 1.040 398 K CB 0.656 33.139 32.500 -0.028 0.000 0.903 398 K HN 0.131 nan 8.250 nan 0.000 0.549 399 V N 0.311 120.166 119.914 -0.098 0.000 3.139 399 V HA 0.158 4.278 4.120 -0.001 0.000 0.307 399 V C -0.285 175.765 176.094 -0.073 0.000 1.095 399 V CA -0.357 61.882 62.300 -0.101 0.000 1.160 399 V CB 1.100 32.796 31.823 -0.212 0.000 1.003 399 V HN 0.199 nan 8.190 nan 0.000 0.489 400 E N 1.829 122.016 120.200 -0.022 0.000 2.176 400 E HA 0.551 4.900 4.350 -0.001 0.000 0.267 400 E C -1.193 175.422 176.600 0.025 0.000 0.893 400 E CA -0.813 55.593 56.400 0.011 0.000 0.761 400 E CB 2.028 31.744 29.700 0.027 0.000 1.133 400 E HN 0.747 nan 8.360 nan 0.000 0.409 401 V N 4.062 123.978 119.914 0.003 0.000 2.583 401 V HA 0.107 4.226 4.120 -0.001 0.000 0.287 401 V C 0.315 176.260 176.094 -0.247 0.000 1.051 401 V CA -0.150 62.089 62.300 -0.102 0.000 1.010 401 V CB 1.334 32.988 31.823 -0.281 0.000 0.988 401 V HN 0.714 nan 8.190 nan 0.000 0.478 402 E N 3.306 123.387 120.200 -0.198 0.000 2.146 402 E HA 0.350 4.700 4.350 -0.001 0.000 0.282 402 E C -1.614 174.849 176.600 -0.228 0.000 0.989 402 E CA -0.418 55.909 56.400 -0.122 0.000 0.799 402 E CB 0.755 30.445 29.700 -0.018 0.000 1.088 402 E HN 0.611 nan 8.360 nan 0.000 0.397 403 Y N 1.896 122.233 120.300 0.061 0.000 2.496 403 Y HA 0.309 4.859 4.550 -0.001 0.000 0.331 403 Y C 0.145 176.038 175.900 -0.013 0.000 1.140 403 Y CA -0.826 57.280 58.100 0.010 0.000 1.166 403 Y CB 1.604 40.025 38.460 -0.065 0.000 1.249 403 Y HN 0.500 nan 8.280 nan 0.000 0.479 404 E N 0.343 120.631 120.200 0.147 0.000 2.199 404 E HA 0.428 4.778 4.350 -0.001 0.000 0.265 404 E C -1.501 175.039 176.600 -0.100 0.000 0.882 404 E CA -0.669 55.759 56.400 0.048 0.000 0.759 404 E CB 1.121 30.887 29.700 0.111 0.000 1.148 404 E HN 0.617 nan 8.360 nan 0.000 0.412 405 T N 5.146 119.628 114.554 -0.121 0.000 2.749 405 T HA 0.391 4.740 4.350 -0.001 0.000 0.287 405 T C -0.146 174.443 174.700 -0.185 0.000 0.970 405 T CA -0.501 61.473 62.100 -0.209 0.000 0.980 405 T CB 0.194 68.956 68.868 -0.177 0.000 0.924 405 T HN 0.326 nan 8.240 nan 0.000 0.456 406 L N 5.023 126.111 121.223 -0.225 0.000 2.334 406 L HA 0.593 4.932 4.340 -0.001 0.000 0.272 406 L C -2.102 174.717 176.870 -0.085 0.000 1.020 406 L CA -2.780 51.971 54.840 -0.149 0.000 0.812 406 L CB 1.320 43.268 42.059 -0.186 0.000 1.264 406 L HN 0.333 nan 8.230 nan 0.000 0.439 407 P HA 0.133 nan 4.420 nan 0.000 0.275 407 P C -0.353 176.949 177.300 0.003 0.000 1.227 407 P CA -0.091 63.000 63.100 -0.015 0.000 0.781 407 P CB 1.205 32.919 31.700 0.023 0.000 0.906 408 G N 1.178 109.909 108.800 -0.116 0.000 2.477 408 G HA2 0.318 4.278 3.960 -0.001 0.000 0.304 408 G HA3 0.318 4.278 3.960 -0.001 0.000 0.304 408 G C 0.088 174.913 174.900 -0.125 0.000 1.175 408 G CA -0.883 44.025 45.100 -0.322 0.000 0.907 408 G HN 0.690 nan 8.290 nan 0.000 0.509 409 W N -1.345 119.916 121.300 -0.064 0.000 3.114 409 W HA 0.373 5.033 4.660 -0.001 0.000 0.279 409 W C 0.769 177.257 176.519 -0.052 0.000 1.277 409 W CA -0.736 56.576 57.345 -0.056 0.000 1.630 409 W CB -0.001 29.420 29.460 -0.065 0.000 1.087 409 W HN 0.425 nan 8.180 nan 0.000 0.637 410 K N 1.432 121.648 120.400 -0.306 0.000 3.730 410 K HA -0.017 4.303 4.320 -0.001 0.000 0.276 410 K C -0.158 176.438 176.600 -0.007 0.000 0.904 410 K CA 0.804 56.984 56.287 -0.178 0.000 0.741 410 K CB -1.780 30.648 32.500 -0.119 0.000 1.542 410 K HN 0.444 nan 8.250 nan 0.000 0.446 411 A N 0.910 123.790 122.820 0.100 0.000 2.605 411 A HA 0.365 4.684 4.320 -0.001 0.000 0.294 411 A C -1.519 176.184 177.584 0.197 0.000 1.062 411 A CA -0.916 51.210 52.037 0.149 0.000 0.682 411 A CB 1.441 20.543 19.000 0.169 0.000 1.278 411 A HN 0.224 nan 8.150 nan 0.000 0.410 412 D N 1.440 121.906 120.400 0.109 0.000 2.339 412 D HA 0.371 5.011 4.640 -0.001 0.000 0.256 412 D C 1.321 177.670 176.300 0.082 0.000 1.214 412 D CA 1.001 55.056 54.000 0.093 0.000 0.877 412 D CB 0.980 41.810 40.800 0.050 0.000 1.111 412 D HN 0.592 nan 8.370 nan 0.000 0.478 413 T N -0.610 114.000 114.554 0.093 0.000 3.054 413 T HA 0.031 4.380 4.350 -0.001 0.000 0.255 413 T C 1.614 176.328 174.700 0.023 0.000 1.035 413 T CA -0.155 61.959 62.100 0.023 0.000 0.941 413 T CB -0.019 68.831 68.868 -0.031 0.000 1.026 413 T HN 0.231 nan 8.240 nan 0.000 0.533 414 T N 1.864 116.444 114.554 0.042 0.000 2.778 414 T HA -0.028 4.321 4.350 -0.001 0.000 0.269 414 T C 1.935 176.652 174.700 0.028 0.000 1.050 414 T CA 1.739 63.862 62.100 0.039 0.000 1.137 414 T CB -0.661 68.231 68.868 0.041 0.000 0.860 414 T HN 0.661 nan 8.240 nan 0.000 0.468 415 G N 0.242 109.054 108.800 0.020 0.000 3.042 415 G HA2 0.458 4.417 3.960 -0.001 0.000 0.212 415 G HA3 0.458 4.417 3.960 -0.001 0.000 0.212 415 G C 0.427 175.333 174.900 0.009 0.000 1.166 415 G CA 0.192 45.301 45.100 0.016 0.000 0.767 415 G HN 0.638 nan 8.290 nan 0.000 0.546 416 A N 0.596 123.416 122.820 -0.001 0.000 2.520 416 A HA 0.544 4.863 4.320 -0.001 0.000 0.245 416 A C 1.182 178.775 177.584 0.014 0.000 1.072 416 A CA -0.023 52.006 52.037 -0.012 0.000 0.761 416 A CB 0.404 19.377 19.000 -0.046 0.000 1.004 416 A HN 0.208 nan 8.150 nan 0.000 0.499 417 R N 0.754 121.267 120.500 0.021 0.000 2.531 417 R HA 0.209 4.549 4.340 -0.001 0.000 0.316 417 R C 0.008 176.342 176.300 0.057 0.000 0.955 417 R CA 0.263 56.388 56.100 0.042 0.000 1.120 417 R CB 0.348 30.670 30.300 0.037 0.000 1.361 417 R HN 0.805 nan 8.270 nan 0.000 0.534 418 K N -0.113 120.318 120.400 0.051 0.000 2.502 418 K HA 0.092 4.412 4.320 -0.001 0.000 0.257 418 K C 0.263 176.926 176.600 0.104 0.000 0.938 418 K CA -0.682 55.655 56.287 0.084 0.000 0.819 418 K CB 1.509 34.047 32.500 0.063 0.000 1.333 418 K HN -0.073 nan 8.250 nan 0.000 0.434 419 W N 3.307 124.592 121.300 -0.025 0.000 2.325 419 W HA -0.188 4.471 4.660 -0.001 0.000 0.299 419 W C 0.340 176.835 176.519 -0.040 0.000 1.215 419 W CA 2.015 59.338 57.345 -0.037 0.000 1.244 419 W CB 0.336 29.775 29.460 -0.035 0.000 1.140 419 W HN 0.798 nan 8.180 nan 0.000 0.523 420 E N 0.409 120.615 120.200 0.009 0.000 2.418 420 E HA -0.136 4.213 4.350 -0.001 0.000 0.197 420 E C 1.403 177.907 176.600 -0.159 0.000 1.026 420 E CA 1.160 57.499 56.400 -0.102 0.000 0.862 420 E CB -0.500 29.215 29.700 0.025 0.000 0.799 420 E HN 0.187 nan 8.360 nan 0.000 0.518 421 D N -0.268 120.049 120.400 -0.138 0.000 2.317 421 D HA -0.009 4.631 4.640 -0.001 0.000 0.211 421 D C 0.223 176.402 176.300 -0.201 0.000 0.966 421 D CA 0.295 54.221 54.000 -0.124 0.000 0.876 421 D CB 0.186 40.945 40.800 -0.069 0.000 0.927 421 D HN 0.201 nan 8.370 nan 0.000 0.519 422 L N 3.193 124.212 121.223 -0.339 0.000 2.367 422 L HA 0.199 4.539 4.340 -0.001 0.000 0.275 422 L C -1.894 174.716 176.870 -0.434 0.000 1.129 422 L CA -1.630 52.942 54.840 -0.446 0.000 0.839 422 L CB 0.634 42.303 42.059 -0.649 0.000 1.133 422 L HN -0.173 nan 8.230 nan 0.000 0.453 423 P HA 0.093 nan 4.420 nan 0.000 0.270 423 P C -2.306 174.842 177.300 -0.254 0.000 1.223 423 P CA -1.345 61.622 63.100 -0.223 0.000 0.785 423 P CB 0.231 31.875 31.700 -0.094 0.000 0.923 424 P HA -0.216 nan 4.420 nan 0.000 0.217 424 P C 1.625 178.889 177.300 -0.061 0.000 1.158 424 P CA 1.887 64.927 63.100 -0.100 0.000 0.887 424 P CB -0.080 31.604 31.700 -0.027 0.000 0.792 425 Q N -1.440 118.378 119.800 0.029 0.000 2.297 425 Q HA 0.030 4.369 4.340 -0.001 0.000 0.204 425 Q C 2.099 178.157 176.000 0.096 0.000 0.962 425 Q CA 1.402 57.299 55.803 0.158 0.000 0.879 425 Q CB -1.067 27.856 28.738 0.308 0.000 0.947 425 Q HN 0.190 nan 8.270 nan 0.000 0.462 426 A N 0.139 122.727 122.820 -0.387 0.000 1.930 426 A HA -0.175 4.145 4.320 -0.001 0.000 0.215 426 A C 1.883 179.166 177.584 -0.501 0.000 1.176 426 A CA 0.991 52.355 52.037 -1.121 0.000 0.632 426 A CB -0.238 17.805 19.000 -1.594 0.000 0.819 426 A HN 0.352 nan 8.150 nan 0.000 0.445 427 Q N -0.121 119.418 119.800 -0.436 0.000 2.084 427 Q HA -0.111 4.228 4.340 -0.001 0.000 0.202 427 Q C 2.321 178.379 176.000 0.098 0.000 0.978 427 Q CA 1.678 57.265 55.803 -0.360 0.000 0.844 427 Q CB -0.266 28.150 28.738 -0.538 0.000 0.898 427 Q HN 0.605 nan 8.270 nan 0.000 0.426 428 S N 0.266 116.019 115.700 0.089 0.000 2.399 428 S HA -0.159 4.310 4.470 -0.001 0.000 0.231 428 S C 1.599 176.340 174.600 0.234 0.000 1.022 428 S CA 0.900 59.209 58.200 0.181 0.000 0.983 428 S CB -0.319 62.977 63.200 0.160 0.000 0.803 428 S HN 0.396 nan 8.310 nan 0.000 0.480 429 Y N 2.243 122.608 120.300 0.108 0.000 2.200 429 Y HA -0.148 4.402 4.550 -0.000 0.000 0.290 429 Y C 2.213 178.227 175.900 0.191 0.000 1.137 429 Y CA 1.023 59.212 58.100 0.148 0.000 1.163 429 Y CB -0.449 38.120 38.460 0.181 0.000 0.988 429 Y HN 0.022 nan 8.280 nan 0.000 0.518 430 V N 0.592 120.659 119.914 0.256 0.000 2.261 430 V HA -0.329 3.791 4.120 -0.001 0.000 0.246 430 V C 2.365 178.561 176.094 0.170 0.000 1.047 430 V CA 2.339 64.780 62.300 0.235 0.000 1.015 430 V CB -0.646 31.404 31.823 0.378 0.000 0.642 430 V HN 0.321 nan 8.190 nan 0.000 0.446 431 R N -0.886 119.745 120.500 0.218 0.000 2.091 431 R HA -0.204 4.136 4.340 -0.001 0.000 0.238 431 R C 2.249 178.615 176.300 0.110 0.000 1.136 431 R CA 2.088 58.268 56.100 0.135 0.000 0.959 431 R CB -0.680 29.718 30.300 0.163 0.000 0.856 431 R HN 0.508 nan 8.270 nan 0.000 0.437 432 F N 1.337 121.281 119.950 -0.011 0.000 2.063 432 F HA -0.301 4.225 4.527 -0.001 0.000 0.298 432 F C 2.152 177.904 175.800 -0.079 0.000 1.109 432 F CA 1.694 59.657 58.000 -0.062 0.000 1.212 432 F CB -0.313 38.558 39.000 -0.216 0.000 0.973 432 F HN -0.255 nan 8.300 nan 0.000 0.480 433 V N 0.178 120.123 119.914 0.052 0.000 2.343 433 V HA -0.322 3.798 4.120 -0.001 0.000 0.247 433 V C 2.339 178.407 176.094 -0.044 0.000 1.051 433 V CA 2.305 64.596 62.300 -0.014 0.000 1.036 433 V CB -0.771 31.046 31.823 -0.010 0.000 0.654 433 V HN 0.449 nan 8.190 nan 0.000 0.451 434 E N 0.235 120.411 120.200 -0.040 0.000 2.072 434 E HA -0.214 4.136 4.350 -0.001 0.000 0.191 434 E C 2.071 178.617 176.600 -0.090 0.000 0.985 434 E CA 1.358 57.714 56.400 -0.073 0.000 0.801 434 E CB -0.035 29.618 29.700 -0.079 0.000 0.750 434 E HN 0.604 nan 8.360 nan 0.000 0.452 435 N N -0.207 118.444 118.700 -0.082 0.000 2.216 435 N HA -0.112 4.627 4.740 -0.001 0.000 0.183 435 N C 1.437 176.843 175.510 -0.173 0.000 1.017 435 N CA 0.972 53.953 53.050 -0.116 0.000 0.861 435 N CB -0.301 38.124 38.487 -0.103 0.000 0.986 435 N HN 0.296 nan 8.380 nan 0.000 0.428 436 H N -0.374 118.498 119.070 -0.330 0.000 2.529 436 H HA 0.239 4.795 4.556 -0.000 0.000 0.277 436 H C 1.592 176.819 175.328 -0.167 0.000 0.999 436 H CA 0.705 56.572 56.048 -0.302 0.000 1.256 436 H CB 0.207 29.703 29.762 -0.444 0.000 1.402 436 H HN 0.133 nan 8.280 nan 0.000 0.566 437 M N -1.897 117.673 119.600 -0.049 0.000 2.421 437 M HA 0.196 4.676 4.480 -0.001 0.000 0.258 437 M C 1.084 177.323 176.300 -0.102 0.000 1.122 437 M CA 0.644 55.905 55.300 -0.065 0.000 1.078 437 M CB 1.134 33.683 32.600 -0.084 0.000 1.380 437 M HN 0.428 nan 8.290 nan 0.000 0.499 438 G N 1.501 110.238 108.800 -0.105 0.000 2.155 438 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.257 438 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.257 438 G C -0.138 174.695 174.900 -0.111 0.000 0.983 438 G CA 0.168 45.213 45.100 -0.091 0.000 0.676 438 G HN 0.353 nan 8.290 nan 0.000 0.528 439 V N 0.448 120.267 119.914 -0.159 0.000 2.487 439 V HA 0.800 4.920 4.120 -0.001 0.000 0.298 439 V C 0.721 176.729 176.094 -0.143 0.000 1.028 439 V CA -0.670 61.535 62.300 -0.159 0.000 0.860 439 V CB 1.560 33.240 31.823 -0.237 0.000 0.991 439 V HN 1.147 nan 8.190 nan 0.000 0.427 440 A N 4.351 127.075 122.820 -0.160 0.000 2.477 440 A HA 0.498 4.817 4.320 -0.001 0.000 0.246 440 A C -0.015 177.472 177.584 -0.162 0.000 1.078 440 A CA -0.046 51.867 52.037 -0.207 0.000 0.770 440 A CB 0.326 19.120 19.000 -0.344 0.000 1.011 440 A HN 0.743 nan 8.150 nan 0.000 0.494 441 V N 3.561 123.381 119.914 -0.157 0.000 2.432 441 V HA 0.134 4.253 4.120 -0.001 0.000 0.271 441 V C 1.302 177.296 176.094 -0.166 0.000 1.046 441 V CA 0.243 62.478 62.300 -0.108 0.000 0.945 441 V CB 1.017 32.810 31.823 -0.049 0.000 0.992 441 V HN 1.111 nan 8.190 nan 0.000 0.471 442 K N 4.044 124.324 120.400 -0.200 0.000 2.348 442 K HA 0.131 4.450 4.320 -0.001 0.000 0.194 442 K C -0.176 176.044 176.600 -0.632 0.000 1.052 442 K CA 0.243 56.246 56.287 -0.472 0.000 1.004 442 K CB 0.553 32.602 32.500 -0.751 0.000 0.873 442 K HN 0.597 nan 8.250 nan 0.000 0.523 443 W N 0.620 121.864 121.300 -0.093 0.000 3.138 443 W HA 0.389 5.049 4.660 -0.001 0.000 0.331 443 W C -1.357 175.151 176.519 -0.020 0.000 1.166 443 W CA -0.854 56.452 57.345 -0.064 0.000 1.212 443 W CB 1.748 31.141 29.460 -0.112 0.000 1.399 443 W HN -0.463 nan 8.180 nan 0.000 0.514 444 V N 1.753 121.817 119.914 0.250 0.000 2.483 444 V HA 0.594 4.713 4.120 -0.001 0.000 0.297 444 V C 0.348 176.527 176.094 0.141 0.000 1.027 444 V CA -0.704 61.699 62.300 0.172 0.000 0.855 444 V CB 1.543 33.462 31.823 0.160 0.000 0.995 444 V HN 0.612 nan 8.190 nan 0.000 0.424 445 G N 2.255 111.118 108.800 0.106 0.000 2.338 445 G HA2 0.516 4.475 3.960 -0.001 0.000 0.298 445 G HA3 0.516 4.475 3.960 -0.001 0.000 0.298 445 G C 0.348 175.291 174.900 0.072 0.000 1.140 445 G CA -0.030 45.114 45.100 0.073 0.000 0.860 445 G HN 1.079 nan 8.290 nan 0.000 0.470 446 V N 0.023 119.973 119.914 0.060 0.000 3.330 446 V HA 0.731 4.850 4.120 -0.001 0.000 0.309 446 V C 0.668 176.795 176.094 0.054 0.000 1.481 446 V CA 0.254 62.588 62.300 0.058 0.000 1.068 446 V CB -0.063 31.784 31.823 0.041 0.000 0.935 446 V HN 1.168 nan 8.190 nan 0.000 0.453 447 G N -0.119 108.710 108.800 0.049 0.000 2.523 447 G HA2 0.373 4.333 3.960 -0.001 0.000 0.291 447 G HA3 0.373 4.333 3.960 -0.001 0.000 0.291 447 G C -0.383 174.540 174.900 0.038 0.000 1.450 447 G CA -0.245 44.882 45.100 0.046 0.000 0.790 447 G HN -0.038 nan 8.290 nan 0.000 0.496 448 K N -0.161 120.264 120.400 0.041 0.000 2.097 448 K HA 0.086 4.406 4.320 -0.001 0.000 0.205 448 K C 1.749 178.365 176.600 0.028 0.000 1.050 448 K CA 0.994 57.301 56.287 0.033 0.000 0.938 448 K CB -0.080 32.444 32.500 0.041 0.000 0.718 448 K HN 0.328 nan 8.250 nan 0.000 0.442 449 S N 0.418 116.137 115.700 0.031 0.000 2.589 449 S HA 0.003 4.472 4.470 -0.001 0.000 0.265 449 S C 1.206 175.822 174.600 0.027 0.000 1.342 449 S CA -0.351 57.868 58.200 0.032 0.000 1.005 449 S CB 0.978 64.197 63.200 0.033 0.000 0.909 449 S HN 0.248 nan 8.310 nan 0.000 0.555 450 R N 1.323 121.841 120.500 0.031 0.000 2.105 450 R HA -0.112 4.228 4.340 -0.001 0.000 0.239 450 R C 1.934 178.245 176.300 0.019 0.000 1.135 450 R CA 1.965 58.075 56.100 0.018 0.000 0.967 450 R CB -0.344 29.973 30.300 0.027 0.000 0.861 450 R HN 0.850 nan 8.270 nan 0.000 0.442 451 E N 0.101 120.319 120.200 0.029 0.000 2.358 451 E HA -0.044 4.306 4.350 -0.001 0.000 0.195 451 E C 0.191 176.815 176.600 0.039 0.000 1.010 451 E CA 0.552 56.973 56.400 0.035 0.000 0.856 451 E CB 0.000 29.721 29.700 0.035 0.000 0.795 451 E HN 0.070 nan 8.360 nan 0.000 0.504 452 S N 1.488 117.210 115.700 0.035 0.000 4.085 452 S HA 0.217 4.686 4.470 -0.001 0.000 0.189 452 S C 0.072 174.700 174.600 0.046 0.000 1.392 452 S CA 0.167 58.390 58.200 0.039 0.000 0.972 452 S CB -0.450 62.772 63.200 0.037 0.000 1.482 452 S HN 0.221 nan 8.310 nan 0.000 0.446 453 M N 1.802 121.439 119.600 0.062 0.000 2.520 453 M HA 0.502 4.982 4.480 -0.001 0.000 0.280 453 M C -1.543 174.837 176.300 0.134 0.000 1.232 453 M CA -0.314 55.043 55.300 0.095 0.000 0.892 453 M CB 2.311 34.958 32.600 0.077 0.000 1.728 453 M HN 0.145 nan 8.290 nan 0.000 0.475 454 I N 1.534 122.211 120.570 0.178 0.000 2.447 454 I HA 0.360 4.530 4.170 -0.001 0.000 0.287 454 I C -0.321 175.915 176.117 0.199 0.000 1.023 454 I CA -0.601 60.800 61.300 0.169 0.000 1.083 454 I CB 2.128 40.216 38.000 0.146 0.000 1.245 454 I HN 0.599 nan 8.210 nan 0.000 0.434 455 Q N 5.451 125.332 119.800 0.136 0.000 2.256 455 Q HA 0.442 4.781 4.340 -0.001 0.000 0.254 455 Q C -0.105 175.815 176.000 -0.135 0.000 0.916 455 Q CA -0.397 55.342 55.803 -0.107 0.000 0.932 455 Q CB 1.560 30.251 28.738 -0.078 0.000 1.207 455 Q HN 0.751 nan 8.270 nan 0.000 0.426 456 L N 3.638 124.719 121.223 -0.236 0.000 2.537 456 L HA 0.314 4.654 4.340 -0.001 0.000 0.224 456 L C 0.226 177.020 176.870 -0.126 0.000 1.065 456 L CA 0.014 54.751 54.840 -0.172 0.000 0.860 456 L CB 0.325 42.254 42.059 -0.216 0.000 1.086 456 L HN 0.513 nan 8.230 nan 0.000 0.482 457 F N 0.000 119.706 119.950 -0.407 0.000 2.286 457 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 457 F CA 0.000 57.795 58.000 -0.341 0.000 1.383 457 F CB 0.000 38.798 39.000 -0.337 0.000 1.145 457 F HN 0.000 nan 8.300 nan 0.000 0.574