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 3ck9_1_B DATA FIRST_RESID 37 DATA SEQUENCE QTGGSFDQQG VFVKGYAMLG VTGQKGIDGS PDLDGQDEGE SGFYRTTFNC DATA SEQUENCE NELPTDECLW AWQKNQDIPQ LTSISWSPSS QRTEWVYVRL GYDITQYNFF DATA SEQUENCE LDQTEGMTDA ETLRQRAEIR FLRALHYWYF LDLFGKAPFK EHFSNDLPVE DATA SEQUENCE KKGTELYTYI QNELNEIEAD MYEPRQAPFG RADKAANWLL RARLYLNAGV DATA SEQUENCE YTGQTDYAKA EEYASKVIGS AYKLCTNYSE LFMADNDENE NAMQEIILPI DATA SEQUENCE RQDGVKTRNY GGSTYLVCGT RVAGMPRMGT TNGWSCIFAR AAMVQKFFSN DATA SEQUENCE LEDVPMLPAD VEIPTKGLDT DEQIDAFDAE HGIRTEDMIK AAGDDRALLY DATA SEQUENCE SGVGGGRRKI QTDAISGFTD GLSIVKWQNY RSDGKPVSHA TYPDTDIPLF DATA SEQUENCE RLAEAYLTRA EAIFRQGGDA TGDINELRKR ANCTRKVQTV TEQELIDEWA DATA SEQUENCE REFYLEGRRR SDLVRFGMFT TNKYLWDWKG GAMNGTSVAS YYNKYPIPVS DATA SEQUENCE DINNNRNMSQ NEGYK 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 37 Q HA 0.000 nan 4.340 nan 0.000 0.214 37 Q C 0.000 176.208 176.000 0.346 0.000 1.003 37 Q CA 0.000 55.907 55.803 0.173 0.000 1.022 37 Q CB 0.000 28.790 28.738 0.087 0.000 1.108 38 T N -2.526 112.169 114.554 0.235 0.000 2.887 38 T HA 0.733 5.073 4.350 -0.017 0.000 0.292 38 T C 0.892 175.651 174.700 0.099 0.000 1.087 38 T CA 0.222 62.415 62.100 0.155 0.000 1.009 38 T CB 1.724 70.621 68.868 0.048 0.000 1.203 38 T HN 0.677 nan 8.240 nan 0.000 0.518 39 G N 0.998 109.795 108.800 -0.005 0.000 2.622 39 G HA2 -0.224 3.725 3.960 -0.017 0.000 0.307 39 G HA3 -0.224 3.725 3.960 -0.017 0.000 0.307 39 G C 1.270 176.224 174.900 0.089 0.000 1.226 39 G CA 0.823 45.928 45.100 0.009 0.000 0.997 39 G HN 1.863 nan 8.290 nan 0.000 0.551 40 G N -0.135 108.699 108.800 0.057 0.000 2.475 40 G HA2 0.067 4.017 3.960 -0.017 0.000 0.220 40 G HA3 0.067 4.017 3.960 -0.017 0.000 0.220 40 G C 1.959 176.904 174.900 0.075 0.000 1.125 40 G CA 2.395 47.529 45.100 0.056 0.000 0.755 40 G HN 1.956 nan 8.290 nan 0.000 0.565 41 S N -0.853 114.904 115.700 0.096 0.000 2.577 41 S HA 0.323 4.783 4.470 -0.017 0.000 0.219 41 S C 0.410 175.098 174.600 0.147 0.000 0.962 41 S CA -0.801 57.455 58.200 0.093 0.000 0.921 41 S CB -0.139 63.106 63.200 0.075 0.000 0.789 41 S HN 0.158 nan 8.310 nan 0.000 0.497 42 F N 3.963 123.928 119.950 0.024 0.000 2.471 42 F HA 0.395 4.911 4.527 -0.017 0.000 0.365 42 F C 0.038 175.864 175.800 0.044 0.000 1.095 42 F CA -1.375 56.651 58.000 0.043 0.000 1.174 42 F CB 0.489 39.479 39.000 -0.017 0.000 1.105 42 F HN 0.035 nan 8.300 nan 0.000 0.535 43 D N 5.740 125.880 120.400 -0.434 0.000 2.524 43 D HA 0.063 4.692 4.640 -0.017 0.000 0.222 43 D C 1.147 177.061 176.300 -0.643 0.000 1.142 43 D CA 0.039 53.808 54.000 -0.385 0.000 0.973 43 D CB 0.521 41.223 40.800 -0.164 0.000 1.025 43 D HN 0.834 nan 8.370 nan 0.000 0.519 44 Q N 2.078 121.410 119.800 -0.780 0.000 2.029 44 Q HA -0.362 3.967 4.340 -0.017 0.000 0.209 44 Q C 1.549 177.567 176.000 0.029 0.000 0.999 44 Q CA 2.018 57.533 55.803 -0.479 0.000 0.857 44 Q CB 0.086 28.751 28.738 -0.121 0.000 0.926 44 Q HN 0.446 nan 8.270 nan 0.000 0.415 45 Q N -0.290 119.526 119.800 0.027 0.000 2.077 45 Q HA -0.132 4.198 4.340 -0.017 0.000 0.206 45 Q C 1.924 178.016 176.000 0.153 0.000 0.989 45 Q CA 2.399 58.285 55.803 0.139 0.000 0.853 45 Q CB -1.070 27.712 28.738 0.073 0.000 0.907 45 Q HN 0.524 nan 8.270 nan 0.000 0.418 46 G N -0.566 108.255 108.800 0.035 0.000 2.440 46 G HA2 -0.203 3.746 3.960 -0.017 0.000 0.218 46 G HA3 -0.203 3.746 3.960 -0.017 0.000 0.218 46 G C 1.438 176.363 174.900 0.042 0.000 1.154 46 G CA 1.123 46.235 45.100 0.020 0.000 0.767 46 G HN 0.323 nan 8.290 nan 0.000 0.552 47 V N 0.395 120.345 119.914 0.060 0.000 2.515 47 V HA -0.074 4.035 4.120 -0.017 0.000 0.250 47 V C 2.292 178.468 176.094 0.138 0.000 1.058 47 V CA 1.506 63.903 62.300 0.161 0.000 1.064 47 V CB -0.607 31.428 31.823 0.355 0.000 0.675 47 V HN 0.370 nan 8.190 nan 0.000 0.461 48 F N 1.191 121.134 119.950 -0.011 0.000 2.102 48 F HA -0.155 4.362 4.527 -0.017 0.000 0.298 48 F C 2.182 177.949 175.800 -0.056 0.000 1.105 48 F CA 1.737 59.590 58.000 -0.245 0.000 1.239 48 F CB -0.485 38.465 39.000 -0.082 0.000 0.991 48 F HN -0.009 nan 8.300 nan 0.000 0.474 49 V N 0.680 120.521 119.914 -0.122 0.000 2.427 49 V HA -0.279 3.830 4.120 -0.017 0.000 0.248 49 V C 2.325 178.348 176.094 -0.117 0.000 1.051 49 V CA 2.090 64.284 62.300 -0.176 0.000 1.048 49 V CB -0.763 31.032 31.823 -0.048 0.000 0.666 49 V HN 0.274 nan 8.190 nan 0.000 0.456 50 K N 0.339 120.695 120.400 -0.074 0.000 2.283 50 K HA -0.054 4.256 4.320 -0.017 0.000 0.202 50 K C 2.216 178.761 176.600 -0.092 0.000 1.048 50 K CA 1.055 57.306 56.287 -0.060 0.000 0.948 50 K CB -0.471 32.008 32.500 -0.034 0.000 0.742 50 K HN 0.568 nan 8.250 nan 0.000 0.458 51 G N 0.355 109.074 108.800 -0.136 0.000 2.440 51 G HA2 -0.253 3.697 3.960 -0.017 0.000 0.218 51 G HA3 -0.253 3.697 3.960 -0.017 0.000 0.218 51 G C 1.148 175.981 174.900 -0.111 0.000 1.154 51 G CA 0.807 45.851 45.100 -0.094 0.000 0.767 51 G HN 0.246 nan 8.290 nan 0.000 0.552 52 Y N 0.924 121.102 120.300 -0.204 0.000 2.286 52 Y HA 0.235 4.774 4.550 -0.017 0.000 0.293 52 Y C 3.076 178.901 175.900 -0.126 0.000 1.124 52 Y CA 0.542 58.534 58.100 -0.180 0.000 1.178 52 Y CB -0.202 38.094 38.460 -0.274 0.000 1.010 52 Y HN 0.249 nan 8.280 nan 0.000 0.536 53 A N 0.047 122.883 122.820 0.027 0.000 1.978 53 A HA -0.247 4.063 4.320 -0.017 0.000 0.220 53 A C 2.144 179.726 177.584 -0.003 0.000 1.170 53 A CA 1.811 53.847 52.037 -0.002 0.000 0.636 53 A CB -0.813 18.172 19.000 -0.025 0.000 0.810 53 A HN 0.477 nan 8.150 nan 0.000 0.448 54 M N -0.602 118.982 119.600 -0.026 0.000 2.446 54 M HA -0.041 4.428 4.480 -0.017 0.000 0.263 54 M C 1.562 177.859 176.300 -0.006 0.000 1.066 54 M CA 0.882 56.171 55.300 -0.017 0.000 1.087 54 M CB -0.361 32.188 32.600 -0.084 0.000 1.406 54 M HN 0.377 nan 8.290 nan 0.000 0.459 55 L N -1.262 119.932 121.223 -0.049 0.000 2.313 55 L HA 0.003 4.333 4.340 -0.017 0.000 0.214 55 L C 2.081 179.074 176.870 0.204 0.000 1.119 55 L CA 0.857 55.657 54.840 -0.067 0.000 0.809 55 L CB -0.444 41.574 42.059 -0.068 0.000 0.933 55 L HN 0.389 nan 8.230 nan 0.000 0.449 56 G N -0.754 108.112 108.800 0.109 0.000 3.146 56 G HA2 0.318 4.268 3.960 -0.017 0.000 0.238 56 G HA3 0.318 4.268 3.960 -0.017 0.000 0.238 56 G C 0.100 175.025 174.900 0.042 0.000 1.022 56 G CA 0.418 45.569 45.100 0.085 0.000 0.880 56 G HN 0.080 nan 8.290 nan 0.000 0.533 57 V N -1.729 118.204 119.914 0.032 0.000 2.962 57 V HA 0.723 4.832 4.120 -0.017 0.000 0.313 57 V C 1.012 177.107 176.094 0.001 0.000 1.099 57 V CA 0.209 62.507 62.300 -0.003 0.000 0.971 57 V CB 1.226 33.030 31.823 -0.032 0.000 1.028 57 V HN 0.153 nan 8.190 nan 0.000 0.430 58 T N -0.671 113.870 114.554 -0.021 0.000 3.014 58 T HA 0.490 4.829 4.350 -0.017 0.000 0.263 58 T C 1.177 175.829 174.700 -0.080 0.000 1.078 58 T CA 0.982 63.053 62.100 -0.048 0.000 1.135 58 T CB -0.448 68.386 68.868 -0.056 0.000 0.895 58 T HN 2.632 nan 8.240 nan 0.000 0.480 59 G N 0.925 109.685 108.800 -0.067 0.000 2.746 59 G HA2 -0.110 3.840 3.960 -0.017 0.000 0.685 59 G HA3 -0.110 3.840 3.960 -0.017 0.000 0.685 59 G C -1.081 173.769 174.900 -0.085 0.000 1.350 59 G CA -0.850 44.204 45.100 -0.075 0.000 0.837 59 G HN 0.677 nan 8.290 nan 0.000 0.564 60 Q N 0.359 120.112 119.800 -0.078 0.000 2.295 60 Q HA 0.304 4.634 4.340 -0.017 0.000 0.259 60 Q C 0.870 176.815 176.000 -0.092 0.000 0.976 60 Q CA -0.244 55.514 55.803 -0.074 0.000 0.923 60 Q CB 1.160 29.862 28.738 -0.059 0.000 1.185 60 Q HN 0.643 nan 8.270 nan 0.000 0.410 61 K N 1.935 122.278 120.400 -0.095 0.000 2.491 61 K HA -0.072 4.237 4.320 -0.017 0.000 0.279 61 K C 0.813 177.358 176.600 -0.091 0.000 1.026 61 K CA 1.180 57.401 56.287 -0.110 0.000 1.070 61 K CB -0.102 32.335 32.500 -0.106 0.000 0.887 61 K HN 0.833 nan 8.250 nan 0.000 0.481 62 G N 4.645 113.386 108.800 -0.098 0.000 3.444 62 G HA2 -0.379 3.570 3.960 -0.017 0.000 0.222 62 G HA3 -0.379 3.570 3.960 -0.017 0.000 0.222 62 G C 1.061 175.923 174.900 -0.063 0.000 1.358 62 G CA 0.408 45.463 45.100 -0.074 0.000 0.880 62 G HN 0.639 nan 8.290 nan 0.000 0.555 63 I N 0.173 120.707 120.570 -0.059 0.000 2.058 63 I HA 0.057 4.216 4.170 -0.017 0.000 0.235 63 I C 0.838 176.926 176.117 -0.049 0.000 1.053 63 I CA 2.066 63.337 61.300 -0.047 0.000 1.313 63 I CB -0.129 37.844 38.000 -0.045 0.000 1.039 63 I HN 0.294 nan 8.210 nan 0.000 0.396 64 D N -0.284 120.077 120.400 -0.065 0.000 2.686 64 D HA 0.241 4.871 4.640 -0.017 0.000 0.229 64 D C -0.435 175.808 176.300 -0.096 0.000 1.391 64 D CA 0.170 54.132 54.000 -0.063 0.000 0.948 64 D CB 0.338 41.129 40.800 -0.015 0.000 1.513 64 D HN 0.330 nan 8.370 nan 0.000 0.522 65 G N -0.016 108.656 108.800 -0.212 0.000 3.302 65 G HA2 0.577 4.527 3.960 -0.017 0.000 0.170 65 G HA3 0.577 4.527 3.960 -0.017 0.000 0.170 65 G C -0.085 174.379 174.900 -0.727 0.000 1.119 65 G CA -0.242 44.679 45.100 -0.299 0.000 0.826 65 G HN 0.262 nan 8.290 nan 0.000 0.646 66 S N 1.358 116.622 115.700 -0.727 0.000 2.585 66 S HA 0.447 4.906 4.470 -0.017 0.000 0.273 66 S C -2.387 171.879 174.600 -0.556 0.000 1.339 66 S CA -0.863 56.770 58.200 -0.945 0.000 1.028 66 S CB 1.055 63.981 63.200 -0.457 0.000 0.906 66 S HN 0.490 nan 8.310 nan 0.000 0.528 67 P HA -0.011 nan 4.420 nan 0.000 0.261 67 P C -0.516 176.692 177.300 -0.154 0.000 1.165 67 P CA 0.272 63.267 63.100 -0.174 0.000 0.759 67 P CB -0.010 31.662 31.700 -0.048 0.000 0.772 68 D N 3.835 124.158 120.400 -0.128 0.000 2.368 68 D HA 0.073 4.703 4.640 -0.017 0.000 0.268 68 D C -0.432 175.818 176.300 -0.083 0.000 1.298 68 D CA 0.256 54.185 54.000 -0.117 0.000 0.938 68 D CB -0.272 40.472 40.800 -0.093 0.000 1.101 68 D HN 0.216 nan 8.370 nan 0.000 0.509 69 L N 3.562 124.725 121.223 -0.100 0.000 2.309 69 L HA 0.352 4.681 4.340 -0.017 0.000 0.282 69 L C 0.372 177.220 176.870 -0.036 0.000 1.036 69 L CA -1.164 53.651 54.840 -0.040 0.000 0.806 69 L CB 1.436 43.492 42.059 -0.005 0.000 1.220 69 L HN 0.319 nan 8.230 nan 0.000 0.429 70 D N 2.147 122.551 120.400 0.007 0.000 2.389 70 D HA 0.259 4.888 4.640 -0.017 0.000 0.247 70 D C 1.086 177.416 176.300 0.050 0.000 1.128 70 D CA 1.091 55.096 54.000 0.010 0.000 0.884 70 D CB 1.625 42.435 40.800 0.016 0.000 1.194 70 D HN 0.846 nan 8.370 nan 0.000 0.441 71 G N 2.203 111.022 108.800 0.032 0.000 2.225 71 G HA2 -0.286 3.664 3.960 -0.017 0.000 0.254 71 G HA3 -0.286 3.664 3.960 -0.017 0.000 0.254 71 G C 0.348 175.307 174.900 0.099 0.000 0.988 71 G CA 0.290 45.440 45.100 0.084 0.000 0.625 71 G HN 0.592 nan 8.290 nan 0.000 0.527 72 Q N 1.245 121.016 119.800 -0.049 0.000 2.347 72 Q HA 0.453 4.782 4.340 -0.017 0.000 0.262 72 Q C -0.993 174.781 176.000 -0.376 0.000 0.980 72 Q CA -0.780 54.792 55.803 -0.385 0.000 0.867 72 Q CB 0.672 28.930 28.738 -0.801 0.000 1.242 72 Q HN 0.255 nan 8.270 nan 0.000 0.453 73 D N 3.153 123.335 120.400 -0.364 0.000 2.399 73 D HA -0.081 4.549 4.640 -0.017 0.000 0.241 73 D C 0.804 176.907 176.300 -0.330 0.000 1.133 73 D CA 0.223 54.050 54.000 -0.289 0.000 0.890 73 D CB 1.181 41.820 40.800 -0.268 0.000 1.201 73 D HN 0.747 nan 8.370 nan 0.000 0.432 74 E N 1.744 121.803 120.200 -0.234 0.000 2.097 74 E HA -0.186 4.153 4.350 -0.017 0.000 0.196 74 E C 1.729 178.231 176.600 -0.162 0.000 1.000 74 E CA 1.331 57.616 56.400 -0.192 0.000 0.804 74 E CB -0.192 29.444 29.700 -0.107 0.000 0.740 74 E HN 0.626 nan 8.360 nan 0.000 0.454 75 G N 0.081 108.809 108.800 -0.120 0.000 2.653 75 G HA2 -0.190 3.760 3.960 -0.017 0.000 0.212 75 G HA3 -0.190 3.760 3.960 -0.017 0.000 0.212 75 G C 1.086 175.909 174.900 -0.127 0.000 1.138 75 G CA 0.277 45.368 45.100 -0.015 0.000 0.782 75 G HN 0.262 nan 8.290 nan 0.000 0.535 76 E N 0.163 120.193 120.200 -0.283 0.000 2.476 76 E HA -0.007 4.333 4.350 -0.017 0.000 0.199 76 E C 2.223 178.565 176.600 -0.431 0.000 1.021 76 E CA 0.526 56.700 56.400 -0.377 0.000 0.907 76 E CB 0.497 29.828 29.700 -0.616 0.000 0.974 76 E HN 0.536 nan 8.360 nan 0.000 0.489 77 S N 0.011 115.482 115.700 -0.381 0.000 2.548 77 S HA 0.107 4.566 4.470 -0.017 0.000 0.215 77 S C 1.289 175.790 174.600 -0.166 0.000 0.976 77 S CA 0.017 58.024 58.200 -0.320 0.000 0.908 77 S CB 0.044 63.046 63.200 -0.331 0.000 0.781 77 S HN 0.112 nan 8.310 nan 0.000 0.519 78 G N 1.093 109.820 108.800 -0.122 0.000 2.562 78 G HA2 0.243 4.193 3.960 -0.017 0.000 0.233 78 G HA3 0.243 4.193 3.960 -0.017 0.000 0.233 78 G C 0.231 175.123 174.900 -0.013 0.000 1.266 78 G CA -0.201 44.879 45.100 -0.033 0.000 0.852 78 G HN 0.301 nan 8.290 nan 0.000 0.581 79 F N 1.774 121.692 119.950 -0.053 0.000 2.102 79 F HA -0.119 4.397 4.527 -0.018 0.000 0.298 79 F C 2.175 177.909 175.800 -0.109 0.000 1.105 79 F CA 1.808 59.755 58.000 -0.089 0.000 1.239 79 F CB -0.423 38.553 39.000 -0.039 0.000 0.991 79 F HN 0.551 nan 8.300 nan 0.000 0.474 80 Y N 1.010 121.122 120.300 -0.313 0.000 2.145 80 Y HA -0.202 4.338 4.550 -0.017 0.000 0.286 80 Y C 2.923 178.650 175.900 -0.288 0.000 1.145 80 Y CA 2.296 60.179 58.100 -0.362 0.000 1.148 80 Y CB -0.499 37.924 38.460 -0.061 0.000 0.981 80 Y HN 0.070 nan 8.280 nan 0.000 0.507 81 R N -0.262 120.104 120.500 -0.223 0.000 2.066 81 R HA -0.156 4.174 4.340 -0.017 0.000 0.232 81 R C 2.299 178.449 176.300 -0.250 0.000 1.131 81 R CA 2.193 58.090 56.100 -0.339 0.000 0.955 81 R CB -0.607 29.421 30.300 -0.454 0.000 0.851 81 R HN 0.539 nan 8.270 nan 0.000 0.432 82 T N -1.740 112.668 114.554 -0.243 0.000 2.746 82 T HA -0.167 4.172 4.350 -0.017 0.000 0.267 82 T C 2.022 176.553 174.700 -0.281 0.000 1.039 82 T CA 1.845 63.835 62.100 -0.183 0.000 1.142 82 T CB -0.893 67.897 68.868 -0.129 0.000 0.866 82 T HN 0.485 nan 8.240 nan 0.000 0.444 83 T N -0.418 113.860 114.554 -0.460 0.000 2.812 83 T HA -0.002 4.338 4.350 -0.017 0.000 0.264 83 T C 1.674 176.195 174.700 -0.299 0.000 1.042 83 T CA 0.853 62.665 62.100 -0.480 0.000 1.140 83 T CB -0.973 67.378 68.868 -0.862 0.000 0.870 83 T HN 0.323 nan 8.240 nan 0.000 0.445 84 F N 3.447 123.102 119.950 -0.492 0.000 2.095 84 F HA -0.117 4.399 4.527 -0.018 0.000 0.298 84 F C 2.040 177.774 175.800 -0.110 0.000 1.104 84 F CA 1.624 59.426 58.000 -0.329 0.000 1.232 84 F CB -0.647 38.096 39.000 -0.428 0.000 0.987 84 F HN 0.055 nan 8.300 nan 0.000 0.475 85 N N 0.123 118.928 118.700 0.174 0.000 2.120 85 N HA -0.192 4.538 4.740 -0.017 0.000 0.188 85 N C 1.996 177.487 175.510 -0.031 0.000 1.024 85 N CA 1.835 54.960 53.050 0.125 0.000 0.852 85 N CB -1.182 37.355 38.487 0.083 0.000 1.003 85 N HN 0.359 nan 8.380 nan 0.000 0.424 86 C N 0.464 119.672 119.300 -0.154 0.000 2.419 86 C HA 0.002 4.451 4.460 -0.017 0.000 0.281 86 C C 1.907 176.876 174.990 -0.034 0.000 1.336 86 C CA 0.386 59.282 59.018 -0.202 0.000 1.770 86 C CB -1.406 25.944 27.740 -0.650 0.000 1.929 86 C HN 0.508 nan 8.230 nan 0.000 0.509 87 N N -0.622 118.000 118.700 -0.129 0.000 2.236 87 N HA 0.011 4.741 4.740 -0.017 0.000 0.196 87 N C 1.480 176.879 175.510 -0.186 0.000 1.114 87 N CA 0.180 53.146 53.050 -0.139 0.000 0.859 87 N CB 0.297 38.706 38.487 -0.130 0.000 0.982 87 N HN 0.530 nan 8.380 nan 0.000 0.493 88 E N 0.387 120.452 120.200 -0.225 0.000 2.629 88 E HA 0.141 4.480 4.350 -0.017 0.000 0.197 88 E C 1.905 178.502 176.600 -0.006 0.000 0.955 88 E CA -0.029 56.230 56.400 -0.236 0.000 1.191 88 E CB -0.027 29.262 29.700 -0.685 0.000 1.175 88 E HN 0.113 nan 8.360 nan 0.000 0.501 89 L N 2.361 123.634 121.223 0.083 0.000 2.064 89 L HA -0.165 4.165 4.340 -0.017 0.000 0.216 89 L C -0.461 176.549 176.870 0.235 0.000 1.077 89 L CA 1.828 56.781 54.840 0.189 0.000 0.766 89 L CB -1.736 40.447 42.059 0.207 0.000 0.890 89 L HN 0.158 nan 8.230 nan 0.000 0.435 90 P HA -0.010 nan 4.420 nan 0.000 0.245 90 P C 0.731 178.316 177.300 0.474 0.000 1.206 90 P CA 0.730 64.086 63.100 0.428 0.000 0.781 90 P CB -0.219 31.866 31.700 0.642 0.000 0.994 91 T N -1.642 113.064 114.554 0.253 0.000 2.814 91 T HA 0.131 4.470 4.350 -0.017 0.000 0.284 91 T C 1.156 175.546 174.700 -0.517 0.000 0.998 91 T CA -0.347 61.691 62.100 -0.104 0.000 0.935 91 T CB 0.429 69.194 68.868 -0.172 0.000 1.167 91 T HN -0.090 nan 8.240 nan 0.000 0.545 92 D N -0.824 118.808 120.400 -1.280 0.000 2.347 92 D HA -0.071 4.559 4.640 -0.017 0.000 0.215 92 D C 1.346 177.478 176.300 -0.280 0.000 0.976 92 D CA 0.584 53.949 54.000 -1.058 0.000 0.884 92 D CB -0.225 39.968 40.800 -1.012 0.000 0.915 92 D HN 0.804 nan 8.370 nan 0.000 0.526 93 E N -0.263 119.834 120.200 -0.171 0.000 2.076 93 E HA 0.019 4.359 4.350 -0.017 0.000 0.190 93 E C 1.042 177.697 176.600 0.092 0.000 0.979 93 E CA 1.065 57.477 56.400 0.019 0.000 0.807 93 E CB 0.156 29.912 29.700 0.094 0.000 0.761 93 E HN 0.527 nan 8.360 nan 0.000 0.454 94 C N -1.319 118.021 119.300 0.067 0.000 3.340 94 C HA 0.810 5.259 4.460 -0.017 0.000 0.333 94 C C -1.539 173.434 174.990 -0.029 0.000 1.464 94 C CA -1.243 57.807 59.018 0.053 0.000 1.337 94 C CB 1.052 28.883 27.740 0.153 0.000 1.740 94 C HN 0.158 nan 8.230 nan 0.000 0.450 95 L N 1.165 122.235 121.223 -0.255 0.000 2.472 95 L HA 0.570 4.899 4.340 -0.017 0.000 0.260 95 L C -1.230 175.465 176.870 -0.292 0.000 0.963 95 L CA -0.570 54.068 54.840 -0.338 0.000 0.829 95 L CB 1.985 43.634 42.059 -0.683 0.000 1.348 95 L HN 0.986 nan 8.230 nan 0.000 0.408 96 W N 4.701 125.915 121.300 -0.144 0.000 2.332 96 W HA 0.400 5.050 4.660 -0.017 0.000 0.306 96 W C 0.597 177.138 176.519 0.036 0.000 1.149 96 W CA -0.034 57.331 57.345 0.034 0.000 1.271 96 W CB 1.918 31.476 29.460 0.163 0.000 1.243 96 W HN 0.856 nan 8.180 nan 0.000 0.459 97 A N 5.865 128.572 122.820 -0.188 0.000 1.948 97 A HA -0.227 4.082 4.320 -0.017 0.000 0.220 97 A C 0.514 177.905 177.584 -0.322 0.000 1.177 97 A CA 1.061 53.015 52.037 -0.138 0.000 0.636 97 A CB -0.717 18.169 19.000 -0.189 0.000 0.815 97 A HN 0.670 nan 8.150 nan 0.000 0.449 98 W N 0.754 122.022 121.300 -0.052 0.000 2.085 98 W HA 0.426 5.075 4.660 -0.019 0.000 0.392 98 W C 0.817 177.552 176.519 0.359 0.000 0.862 98 W CA -0.660 56.779 57.345 0.157 0.000 1.542 98 W CB 0.366 29.924 29.460 0.163 0.000 1.672 98 W HN 0.269 nan 8.180 nan 0.000 0.309 99 Q N 1.316 121.328 119.800 0.354 0.000 2.364 99 Q HA -0.149 4.181 4.340 -0.017 0.000 0.209 99 Q C 1.719 177.871 176.000 0.253 0.000 0.977 99 Q CA 1.030 57.000 55.803 0.278 0.000 0.885 99 Q CB 0.072 28.884 28.738 0.123 0.000 0.941 99 Q HN 0.437 nan 8.270 nan 0.000 0.464 100 K N 0.720 121.291 120.400 0.286 0.000 2.365 100 K HA 0.028 4.337 4.320 -0.017 0.000 0.199 100 K C 0.343 177.069 176.600 0.210 0.000 1.045 100 K CA 0.004 56.422 56.287 0.219 0.000 0.962 100 K CB -0.212 32.417 32.500 0.214 0.000 0.759 100 K HN 0.380 nan 8.250 nan 0.000 0.469 101 N N 2.802 121.676 118.700 0.290 0.000 2.458 101 N HA -0.064 4.666 4.740 -0.017 0.000 0.258 101 N C -0.048 175.539 175.510 0.128 0.000 1.219 101 N CA -0.024 53.160 53.050 0.224 0.000 0.902 101 N CB 0.413 39.089 38.487 0.314 0.000 1.076 101 N HN 0.177 nan 8.380 nan 0.000 0.455 102 Q N 1.507 121.357 119.800 0.082 0.000 2.283 102 Q HA -0.121 4.208 4.340 -0.017 0.000 0.301 102 Q C -0.371 175.608 176.000 -0.035 0.000 1.063 102 Q CA 0.066 55.886 55.803 0.029 0.000 0.952 102 Q CB 0.526 29.277 28.738 0.023 0.000 1.166 102 Q HN 0.688 nan 8.270 nan 0.000 0.381 103 D N 1.324 121.711 120.400 -0.022 0.000 2.978 103 D HA -0.210 4.419 4.640 -0.017 0.000 0.205 103 D C 0.324 176.630 176.300 0.010 0.000 1.093 103 D CA 1.335 55.315 54.000 -0.033 0.000 1.006 103 D CB -0.508 40.193 40.800 -0.166 0.000 1.116 103 D HN 0.711 nan 8.370 nan 0.000 0.419 104 I N -0.104 120.483 120.570 0.029 0.000 2.286 104 I HA -0.071 4.089 4.170 -0.017 0.000 0.245 104 I C -0.589 175.600 176.117 0.119 0.000 1.104 104 I CA 1.226 62.564 61.300 0.063 0.000 1.397 104 I CB -2.078 35.997 38.000 0.125 0.000 1.072 104 I HN 0.129 nan 8.210 nan 0.000 0.417 105 P HA -0.153 nan 4.420 nan 0.000 0.215 105 P C 1.612 178.970 177.300 0.097 0.000 1.153 105 P CA 1.334 64.490 63.100 0.093 0.000 0.853 105 P CB 0.044 31.788 31.700 0.073 0.000 0.788 106 Q N -0.907 118.965 119.800 0.119 0.000 2.030 106 Q HA -0.133 4.196 4.340 -0.017 0.000 0.204 106 Q C 2.122 178.291 176.000 0.282 0.000 0.986 106 Q CA 1.354 57.256 55.803 0.165 0.000 0.843 106 Q CB -1.360 27.518 28.738 0.234 0.000 0.904 106 Q HN 0.157 nan 8.270 nan 0.000 0.420 107 L N 0.010 121.444 121.223 0.352 0.000 2.056 107 L HA -0.124 4.205 4.340 -0.017 0.000 0.207 107 L C 2.025 179.107 176.870 0.354 0.000 1.078 107 L CA 1.820 56.949 54.840 0.481 0.000 0.749 107 L CB -1.452 40.775 42.059 0.280 0.000 0.901 107 L HN 0.316 nan 8.230 nan 0.000 0.433 108 T N -0.093 114.596 114.554 0.226 0.000 2.759 108 T HA -0.111 4.228 4.350 -0.017 0.000 0.269 108 T C 1.565 176.363 174.700 0.163 0.000 1.042 108 T CA 1.636 63.852 62.100 0.195 0.000 1.140 108 T CB -0.069 68.885 68.868 0.143 0.000 0.864 108 T HN 0.496 nan 8.240 nan 0.000 0.455 109 S N 0.354 116.092 115.700 0.064 0.000 2.663 109 S HA 0.358 4.818 4.470 -0.017 0.000 0.243 109 S C 0.589 174.993 174.600 -0.326 0.000 1.009 109 S CA -0.589 57.574 58.200 -0.062 0.000 0.988 109 S CB -0.691 62.483 63.200 -0.044 0.000 0.896 109 S HN 0.518 nan 8.310 nan 0.000 0.502 110 I N 1.971 122.287 120.570 -0.424 0.000 6.992 110 I HA -0.227 3.933 4.170 -0.017 0.000 0.126 110 I C 0.440 175.575 176.117 -1.637 0.000 1.809 110 I CA 0.692 61.262 61.300 -1.218 0.000 2.121 110 I CB -2.423 34.904 38.000 -1.121 0.000 3.531 110 I HN 0.607 nan 8.210 nan 0.000 0.194 111 S N -0.321 114.751 115.700 -1.046 0.000 3.021 111 S HA 0.294 4.754 4.470 -0.017 0.000 0.252 111 S C -0.235 174.269 174.600 -0.161 0.000 0.996 111 S CA -0.870 56.944 58.200 -0.643 0.000 1.084 111 S CB -0.098 62.926 63.200 -0.293 0.000 1.021 111 S HN 0.563 nan 8.310 nan 0.000 0.566 112 W N 2.472 123.882 121.300 0.184 0.000 2.129 112 W HA 0.771 5.420 4.660 -0.018 0.000 0.349 112 W C 0.136 176.911 176.519 0.427 0.000 1.279 112 W CA -0.384 57.125 57.345 0.272 0.000 1.306 112 W CB -0.235 29.382 29.460 0.262 0.000 1.140 112 W HN 0.284 nan 8.180 nan 0.000 0.613 113 S N -0.574 115.473 115.700 0.579 0.000 2.709 113 S HA 0.550 5.009 4.470 -0.017 0.000 0.302 113 S C -2.204 172.561 174.600 0.276 0.000 1.127 113 S CA -1.532 56.938 58.200 0.449 0.000 0.905 113 S CB 1.844 65.205 63.200 0.269 0.000 1.151 113 S HN 0.273 nan 8.310 nan 0.000 0.510 114 P HA -0.047 nan 4.420 nan 0.000 0.223 114 P C 1.003 178.299 177.300 -0.007 0.000 1.144 114 P CA 1.307 64.400 63.100 -0.012 0.000 0.783 114 P CB -0.102 31.584 31.700 -0.024 0.000 0.771 115 S N -2.816 112.906 115.700 0.037 0.000 2.634 115 S HA 0.112 4.572 4.470 -0.017 0.000 0.221 115 S C 0.831 175.425 174.600 -0.010 0.000 0.952 115 S CA -0.448 57.757 58.200 0.007 0.000 0.930 115 S CB -0.873 62.340 63.200 0.022 0.000 0.780 115 S HN -0.015 nan 8.310 nan 0.000 0.498 116 S N 2.663 118.371 115.700 0.012 0.000 2.546 116 S HA 0.010 4.470 4.470 -0.017 0.000 0.290 116 S C 1.699 176.182 174.600 -0.196 0.000 1.262 116 S CA -0.455 57.727 58.200 -0.031 0.000 1.083 116 S CB 0.433 63.663 63.200 0.049 0.000 0.859 116 S HN 0.623 nan 8.310 nan 0.000 0.495 117 Q N 5.992 125.597 119.800 -0.326 0.000 2.079 117 Q HA -0.139 4.191 4.340 -0.017 0.000 0.200 117 Q C 1.654 176.965 176.000 -1.148 0.000 0.974 117 Q CA 1.297 56.719 55.803 -0.636 0.000 0.840 117 Q CB -0.446 27.898 28.738 -0.656 0.000 0.898 117 Q HN 0.795 nan 8.270 nan 0.000 0.430 118 R N 0.473 120.388 120.500 -0.974 0.000 2.237 118 R HA 0.021 4.350 4.340 -0.017 0.000 0.219 118 R C 2.048 178.115 176.300 -0.389 0.000 1.080 118 R CA 1.354 56.992 56.100 -0.770 0.000 0.995 118 R CB -0.134 29.876 30.300 -0.483 0.000 0.875 118 R HN 0.287 nan 8.270 nan 0.000 0.462 119 T N 0.548 114.905 114.554 -0.329 0.000 2.942 119 T HA -0.103 4.237 4.350 -0.017 0.000 0.265 119 T C 1.610 176.296 174.700 -0.024 0.000 1.062 119 T CA 0.879 62.853 62.100 -0.211 0.000 1.139 119 T CB 0.097 68.882 68.868 -0.139 0.000 0.883 119 T HN 0.354 nan 8.240 nan 0.000 0.468 120 E N -0.356 119.792 120.200 -0.086 0.000 2.072 120 E HA -0.134 4.206 4.350 -0.017 0.000 0.190 120 E C 1.783 178.520 176.600 0.229 0.000 0.982 120 E CA 0.893 57.317 56.400 0.041 0.000 0.803 120 E CB -0.019 29.686 29.700 0.008 0.000 0.755 120 E HN 0.488 nan 8.360 nan 0.000 0.453 121 W N 0.564 121.856 121.300 -0.014 0.000 2.335 121 W HA -0.176 4.473 4.660 -0.018 0.000 0.311 121 W C 2.357 178.850 176.519 -0.044 0.000 1.213 121 W CA 0.578 57.898 57.345 -0.041 0.000 1.274 121 W CB -1.375 28.033 29.460 -0.087 0.000 1.148 121 W HN 0.055 nan 8.180 nan 0.000 0.498 122 V N -0.502 119.511 119.914 0.165 0.000 2.427 122 V HA -0.292 3.818 4.120 -0.017 0.000 0.248 122 V C 2.114 178.245 176.094 0.061 0.000 1.051 122 V CA 1.963 64.279 62.300 0.027 0.000 1.048 122 V CB -0.823 30.940 31.823 -0.100 0.000 0.666 122 V HN 0.136 nan 8.190 nan 0.000 0.456 123 Y N 0.381 120.705 120.300 0.039 0.000 2.070 123 Y HA -0.234 4.306 4.550 -0.018 0.000 0.280 123 Y C 2.402 178.342 175.900 0.067 0.000 1.148 123 Y CA 2.620 60.715 58.100 -0.009 0.000 1.125 123 Y CB -0.439 37.972 38.460 -0.082 0.000 0.975 123 Y HN 0.112 nan 8.280 nan 0.000 0.492 124 V N 0.706 120.782 119.914 0.270 0.000 2.392 124 V HA -0.314 3.796 4.120 -0.017 0.000 0.249 124 V C 2.396 178.560 176.094 0.115 0.000 1.059 124 V CA 2.256 64.669 62.300 0.188 0.000 1.051 124 V CB -0.745 31.187 31.823 0.181 0.000 0.658 124 V HN 0.325 nan 8.190 nan 0.000 0.455 125 R N 0.498 121.044 120.500 0.076 0.000 2.073 125 R HA -0.039 4.291 4.340 -0.017 0.000 0.229 125 R C 2.036 178.397 176.300 0.103 0.000 1.120 125 R CA 1.673 57.818 56.100 0.075 0.000 0.967 125 R CB -0.848 29.472 30.300 0.033 0.000 0.862 125 R HN 0.453 nan 8.270 nan 0.000 0.436 126 L N -0.242 120.955 121.223 -0.043 0.000 2.017 126 L HA -0.047 4.283 4.340 -0.017 0.000 0.208 126 L C 2.457 179.338 176.870 0.018 0.000 1.073 126 L CA 1.683 56.438 54.840 -0.141 0.000 0.745 126 L CB -1.058 40.465 42.059 -0.893 0.000 0.894 126 L HN 0.520 nan 8.230 nan 0.000 0.432 127 G N -1.043 107.812 108.800 0.093 0.000 2.446 127 G HA2 -0.365 3.585 3.960 -0.017 0.000 0.217 127 G HA3 -0.365 3.585 3.960 -0.017 0.000 0.217 127 G C 1.504 176.436 174.900 0.054 0.000 1.168 127 G CA 1.001 46.194 45.100 0.154 0.000 0.771 127 G HN 0.394 nan 8.290 nan 0.000 0.551 128 Y N 1.953 122.234 120.300 -0.031 0.000 2.128 128 Y HA -0.162 4.377 4.550 -0.018 0.000 0.284 128 Y C 2.445 178.256 175.900 -0.148 0.000 1.154 128 Y CA 2.152 60.213 58.100 -0.064 0.000 1.149 128 Y CB -0.160 38.267 38.460 -0.055 0.000 0.976 128 Y HN 0.206 nan 8.280 nan 0.000 0.505 129 D N 0.503 120.822 120.400 -0.135 0.000 2.123 129 D HA -0.223 4.407 4.640 -0.017 0.000 0.196 129 D C 2.280 178.102 176.300 -0.796 0.000 0.992 129 D CA 1.990 55.682 54.000 -0.514 0.000 0.833 129 D CB -0.425 40.158 40.800 -0.362 0.000 0.954 129 D HN 0.492 nan 8.370 nan 0.000 0.455 130 I N 1.031 121.365 120.570 -0.393 0.000 2.286 130 I HA -0.256 3.904 4.170 -0.017 0.000 0.248 130 I C 2.533 178.547 176.117 -0.171 0.000 1.115 130 I CA 1.534 62.705 61.300 -0.214 0.000 1.392 130 I CB -0.565 37.328 38.000 -0.179 0.000 1.065 130 I HN 0.130 nan 8.210 nan 0.000 0.418 131 T N -1.452 112.981 114.554 -0.201 0.000 2.746 131 T HA -0.218 4.122 4.350 -0.017 0.000 0.267 131 T C 1.856 176.553 174.700 -0.005 0.000 1.039 131 T CA 0.961 63.035 62.100 -0.043 0.000 1.142 131 T CB -0.307 68.525 68.868 -0.060 0.000 0.866 131 T HN 0.234 nan 8.240 nan 0.000 0.444 132 Q N 0.338 119.924 119.800 -0.357 0.000 2.084 132 Q HA -0.061 4.269 4.340 -0.017 0.000 0.202 132 Q C 2.182 178.128 176.000 -0.088 0.000 0.978 132 Q CA 1.521 57.126 55.803 -0.329 0.000 0.844 132 Q CB -0.667 27.706 28.738 -0.609 0.000 0.898 132 Q HN 0.700 nan 8.270 nan 0.000 0.426 133 Y N 1.375 121.638 120.300 -0.062 0.000 2.163 133 Y HA -0.113 4.426 4.550 -0.018 0.000 0.288 133 Y C 2.094 178.070 175.900 0.126 0.000 1.136 133 Y CA 0.814 58.912 58.100 -0.003 0.000 1.147 133 Y CB -0.710 37.673 38.460 -0.128 0.000 0.987 133 Y HN 0.188 nan 8.280 nan 0.000 0.509 134 N N -0.349 118.504 118.700 0.255 0.000 2.223 134 N HA -0.195 4.535 4.740 -0.017 0.000 0.185 134 N C 1.804 177.456 175.510 0.237 0.000 1.016 134 N CA 1.144 54.329 53.050 0.225 0.000 0.863 134 N CB -0.885 37.711 38.487 0.181 0.000 0.983 134 N HN 0.334 nan 8.380 nan 0.000 0.429 135 F N 0.941 120.941 119.950 0.083 0.000 2.102 135 F HA -0.144 4.372 4.527 -0.018 0.000 0.298 135 F C 2.204 177.966 175.800 -0.063 0.000 1.105 135 F CA 1.051 58.952 58.000 -0.165 0.000 1.239 135 F CB -0.651 38.054 39.000 -0.492 0.000 0.991 135 F HN -0.028 nan 8.300 nan 0.000 0.474 136 F N 0.695 120.656 119.950 0.018 0.000 2.134 136 F HA -0.198 4.319 4.527 -0.017 0.000 0.299 136 F C 1.920 177.685 175.800 -0.059 0.000 1.097 136 F CA 1.805 59.840 58.000 0.058 0.000 1.264 136 F CB -0.541 38.626 39.000 0.279 0.000 1.001 136 F HN -0.023 nan 8.300 nan 0.000 0.479 137 L N -0.128 121.196 121.223 0.168 0.000 2.083 137 L HA -0.212 4.118 4.340 -0.017 0.000 0.209 137 L C 2.049 178.852 176.870 -0.112 0.000 1.083 137 L CA 1.392 56.271 54.840 0.065 0.000 0.752 137 L CB -0.798 41.366 42.059 0.175 0.000 0.899 137 L HN 0.087 nan 8.230 nan 0.000 0.433 138 D N -0.698 119.612 120.400 -0.151 0.000 2.149 138 D HA -0.150 4.479 4.640 -0.017 0.000 0.201 138 D C 2.343 178.387 176.300 -0.427 0.000 0.972 138 D CA 0.805 54.685 54.000 -0.200 0.000 0.835 138 D CB -0.066 40.655 40.800 -0.131 0.000 0.966 138 D HN 0.207 nan 8.370 nan 0.000 0.476 139 Q N -0.238 119.112 119.800 -0.751 0.000 2.297 139 Q HA -0.037 4.292 4.340 -0.017 0.000 0.204 139 Q C 1.693 177.250 176.000 -0.739 0.000 0.962 139 Q CA 1.118 56.303 55.803 -1.030 0.000 0.879 139 Q CB -0.078 27.420 28.738 -2.066 0.000 0.947 139 Q HN 0.448 nan 8.270 nan 0.000 0.462 140 T N -3.578 110.627 114.554 -0.582 0.000 3.054 140 T HA 0.138 4.478 4.350 -0.017 0.000 0.255 140 T C 0.452 175.014 174.700 -0.230 0.000 1.035 140 T CA -0.324 61.544 62.100 -0.387 0.000 0.941 140 T CB 0.350 68.930 68.868 -0.480 0.000 1.026 140 T HN -0.121 nan 8.240 nan 0.000 0.533 141 E N 1.485 121.559 120.200 -0.210 0.000 2.529 141 E HA 0.373 4.712 4.350 -0.017 0.000 0.259 141 E C 1.473 178.011 176.600 -0.103 0.000 0.966 141 E CA 1.535 57.863 56.400 -0.120 0.000 0.937 141 E CB -0.415 29.220 29.700 -0.108 0.000 0.923 141 E HN 0.479 nan 8.360 nan 0.000 0.468 142 G N 3.680 112.441 108.800 -0.066 0.000 2.241 142 G HA2 -0.302 3.648 3.960 -0.017 0.000 0.244 142 G HA3 -0.302 3.648 3.960 -0.017 0.000 0.244 142 G C 0.275 175.143 174.900 -0.052 0.000 0.998 142 G CA 0.213 45.280 45.100 -0.055 0.000 0.621 142 G HN 0.499 nan 8.290 nan 0.000 0.519 143 M N 2.298 121.860 119.600 -0.063 0.000 2.184 143 M HA 0.380 4.849 4.480 -0.017 0.000 0.351 143 M C 1.588 177.864 176.300 -0.039 0.000 1.395 143 M CA 0.995 56.263 55.300 -0.054 0.000 1.117 143 M CB 0.981 33.541 32.600 -0.067 0.000 1.708 143 M HN 0.349 nan 8.290 nan 0.000 0.468 144 T N -2.345 112.190 114.554 -0.032 0.000 3.054 144 T HA 0.068 4.408 4.350 -0.017 0.000 0.255 144 T C 0.341 175.024 174.700 -0.027 0.000 1.035 144 T CA -0.678 61.406 62.100 -0.026 0.000 0.941 144 T CB -0.265 68.590 68.868 -0.021 0.000 1.026 144 T HN 0.724 nan 8.240 nan 0.000 0.533 145 D N 1.224 121.606 120.400 -0.030 0.000 2.399 145 D HA 0.234 4.863 4.640 -0.017 0.000 0.241 145 D C 1.429 177.706 176.300 -0.039 0.000 1.133 145 D CA 0.121 54.103 54.000 -0.031 0.000 0.890 145 D CB 1.552 42.334 40.800 -0.030 0.000 1.201 145 D HN 0.132 nan 8.370 nan 0.000 0.432 146 A N 2.113 124.908 122.820 -0.042 0.000 1.917 146 A HA -0.303 4.006 4.320 -0.017 0.000 0.219 146 A C 2.057 179.597 177.584 -0.074 0.000 1.182 146 A CA 2.163 54.166 52.037 -0.057 0.000 0.633 146 A CB -0.758 18.208 19.000 -0.055 0.000 0.819 146 A HN 0.756 nan 8.150 nan 0.000 0.448 147 E N -0.325 119.835 120.200 -0.066 0.000 2.031 147 E HA -0.129 4.210 4.350 -0.017 0.000 0.193 147 E C 2.080 178.619 176.600 -0.101 0.000 0.994 147 E CA 2.205 58.554 56.400 -0.084 0.000 0.800 147 E CB -0.755 28.907 29.700 -0.064 0.000 0.752 147 E HN 0.510 nan 8.360 nan 0.000 0.447 148 T N 1.211 115.724 114.554 -0.068 0.000 2.720 148 T HA -0.134 4.206 4.350 -0.017 0.000 0.268 148 T C 1.888 176.571 174.700 -0.028 0.000 1.037 148 T CA 1.423 63.496 62.100 -0.044 0.000 1.144 148 T CB -0.323 68.522 68.868 -0.038 0.000 0.864 148 T HN 0.122 nan 8.240 nan 0.000 0.444 149 L N 0.345 121.545 121.223 -0.039 0.000 2.079 149 L HA -0.104 4.225 4.340 -0.017 0.000 0.210 149 L C 2.883 179.731 176.870 -0.037 0.000 1.081 149 L CA 1.388 56.212 54.840 -0.027 0.000 0.752 149 L CB -0.473 41.564 42.059 -0.037 0.000 0.896 149 L HN 0.175 nan 8.230 nan 0.000 0.433 150 R N -0.115 120.335 120.500 -0.084 0.000 2.073 150 R HA -0.155 4.174 4.340 -0.017 0.000 0.229 150 R C 2.331 178.590 176.300 -0.068 0.000 1.120 150 R CA 1.254 57.291 56.100 -0.104 0.000 0.967 150 R CB -0.025 30.167 30.300 -0.180 0.000 0.862 150 R HN 0.424 nan 8.270 nan 0.000 0.436 151 Q N -0.141 119.560 119.800 -0.164 0.000 2.050 151 Q HA -0.178 4.152 4.340 -0.017 0.000 0.202 151 Q C 2.242 178.304 176.000 0.104 0.000 0.980 151 Q CA 1.740 57.366 55.803 -0.296 0.000 0.840 151 Q CB -0.096 28.338 28.738 -0.506 0.000 0.898 151 Q HN 0.323 nan 8.270 nan 0.000 0.424 152 R N 0.298 120.915 120.500 0.195 0.000 2.091 152 R HA -0.157 4.173 4.340 -0.017 0.000 0.238 152 R C 2.331 178.716 176.300 0.142 0.000 1.136 152 R CA 1.255 57.508 56.100 0.255 0.000 0.959 152 R CB -0.482 29.917 30.300 0.166 0.000 0.856 152 R HN 0.233 nan 8.270 nan 0.000 0.437 153 A N 1.263 124.134 122.820 0.085 0.000 1.908 153 A HA -0.220 4.089 4.320 -0.017 0.000 0.218 153 A C 1.924 179.560 177.584 0.087 0.000 1.181 153 A CA 1.561 53.636 52.037 0.063 0.000 0.627 153 A CB -0.356 18.657 19.000 0.022 0.000 0.818 153 A HN 0.346 nan 8.150 nan 0.000 0.445 154 E N -0.617 119.654 120.200 0.118 0.000 2.107 154 E HA -0.093 4.246 4.350 -0.017 0.000 0.191 154 E C 1.821 178.431 176.600 0.016 0.000 0.982 154 E CA 0.744 57.227 56.400 0.139 0.000 0.809 154 E CB -0.124 29.772 29.700 0.326 0.000 0.756 154 E HN 0.508 nan 8.360 nan 0.000 0.459 155 I N 0.946 121.514 120.570 -0.003 0.000 2.315 155 I HA -0.207 3.953 4.170 -0.017 0.000 0.248 155 I C 2.132 178.087 176.117 -0.270 0.000 1.117 155 I CA 1.329 62.499 61.300 -0.217 0.000 1.404 155 I CB -0.673 37.282 38.000 -0.075 0.000 1.071 155 I HN 0.077 nan 8.210 nan 0.000 0.419 156 R N -0.442 120.023 120.500 -0.058 0.000 2.148 156 R HA -0.163 4.167 4.340 -0.017 0.000 0.223 156 R C 2.230 178.490 176.300 -0.066 0.000 1.088 156 R CA 0.990 57.067 56.100 -0.038 0.000 0.985 156 R CB -0.363 29.958 30.300 0.035 0.000 0.880 156 R HN 0.241 nan 8.270 nan 0.000 0.451 157 F N 1.447 121.294 119.950 -0.172 0.000 2.084 157 F HA -0.124 4.393 4.527 -0.018 0.000 0.296 157 F C 1.769 177.441 175.800 -0.213 0.000 1.111 157 F CA 1.371 59.282 58.000 -0.148 0.000 1.224 157 F CB -0.235 38.686 39.000 -0.132 0.000 0.991 157 F HN -0.139 nan 8.300 nan 0.000 0.471 158 L N 0.176 121.148 121.223 -0.419 0.000 2.042 158 L HA -0.233 4.097 4.340 -0.017 0.000 0.210 158 L C 2.743 179.240 176.870 -0.622 0.000 1.076 158 L CA 1.789 56.240 54.840 -0.648 0.000 0.749 158 L CB -0.773 40.660 42.059 -1.042 0.000 0.893 158 L HN 0.158 nan 8.230 nan 0.000 0.432 159 R N 0.249 120.311 120.500 -0.730 0.000 2.066 159 R HA -0.161 4.168 4.340 -0.017 0.000 0.232 159 R C 2.394 178.690 176.300 -0.008 0.000 1.131 159 R CA 1.389 57.297 56.100 -0.320 0.000 0.955 159 R CB -0.239 29.982 30.300 -0.131 0.000 0.851 159 R HN 0.329 nan 8.270 nan 0.000 0.432 160 A N 1.279 124.085 122.820 -0.024 0.000 1.883 160 A HA -0.195 4.115 4.320 -0.017 0.000 0.217 160 A C 2.049 179.686 177.584 0.088 0.000 1.186 160 A CA 1.443 53.531 52.037 0.084 0.000 0.624 160 A CB -0.740 18.211 19.000 -0.082 0.000 0.822 160 A HN 0.400 nan 8.150 nan 0.000 0.444 161 L N -0.717 120.418 121.223 -0.146 0.000 2.042 161 L HA -0.200 4.130 4.340 -0.017 0.000 0.210 161 L C 2.230 179.321 176.870 0.367 0.000 1.076 161 L CA 2.638 57.482 54.840 0.007 0.000 0.749 161 L CB -0.971 40.963 42.059 -0.208 0.000 0.893 161 L HN 0.534 nan 8.230 nan 0.000 0.432 162 H N -2.172 117.003 119.070 0.175 0.000 2.353 162 H HA -0.144 4.402 4.556 -0.017 0.000 0.300 162 H C 1.859 177.352 175.328 0.275 0.000 1.090 162 H CA 2.268 58.454 56.048 0.231 0.000 1.327 162 H CB -0.411 29.367 29.762 0.026 0.000 1.383 162 H HN 0.346 nan 8.280 nan 0.000 0.508 163 Y N -1.235 119.338 120.300 0.454 0.000 2.333 163 Y HA -0.217 4.323 4.550 -0.017 0.000 0.290 163 Y C 2.100 178.189 175.900 0.315 0.000 1.144 163 Y CA 0.837 59.199 58.100 0.437 0.000 1.228 163 Y CB -0.640 38.050 38.460 0.383 0.000 0.985 163 Y HN 0.381 nan 8.280 nan 0.000 0.542 164 W N -0.924 120.524 121.300 0.247 0.000 2.402 164 W HA -0.225 4.425 4.660 -0.017 0.000 0.286 164 W C 1.525 178.031 176.519 -0.022 0.000 1.221 164 W CA 1.440 58.804 57.345 0.030 0.000 1.257 164 W CB -0.773 28.639 29.460 -0.079 0.000 1.120 164 W HN 0.080 nan 8.180 nan 0.000 0.551 165 Y N -0.871 119.397 120.300 -0.053 0.000 2.200 165 Y HA -0.164 4.376 4.550 -0.018 0.000 0.290 165 Y C 2.279 178.065 175.900 -0.191 0.000 1.137 165 Y CA 1.954 59.859 58.100 -0.325 0.000 1.163 165 Y CB -1.212 37.167 38.460 -0.134 0.000 0.988 165 Y HN -0.147 nan 8.280 nan 0.000 0.518 166 F N -0.851 119.207 119.950 0.181 0.000 2.095 166 F HA -0.241 4.276 4.527 -0.017 0.000 0.298 166 F C 2.242 178.124 175.800 0.137 0.000 1.104 166 F CA 1.131 59.287 58.000 0.261 0.000 1.232 166 F CB -1.102 38.034 39.000 0.227 0.000 0.987 166 F HN 0.051 nan 8.300 nan 0.000 0.475 167 L N 0.456 121.746 121.223 0.112 0.000 1.994 167 L HA -0.220 4.109 4.340 -0.017 0.000 0.208 167 L C 1.964 178.592 176.870 -0.402 0.000 1.071 167 L CA 2.293 57.018 54.840 -0.192 0.000 0.745 167 L CB -1.242 40.573 42.059 -0.406 0.000 0.892 167 L HN 0.170 nan 8.230 nan 0.000 0.431 168 D N -1.370 118.614 120.400 -0.693 0.000 2.144 168 D HA -0.190 4.440 4.640 -0.017 0.000 0.199 168 D C 2.124 178.287 176.300 -0.229 0.000 0.984 168 D CA 1.434 55.117 54.000 -0.528 0.000 0.834 168 D CB -0.003 40.171 40.800 -1.044 0.000 0.955 168 D HN 0.432 nan 8.370 nan 0.000 0.465 169 L N -1.317 119.771 121.223 -0.225 0.000 2.102 169 L HA 0.065 4.395 4.340 -0.017 0.000 0.202 169 L C 1.397 178.085 176.870 -0.302 0.000 1.076 169 L CA 0.585 55.262 54.840 -0.270 0.000 0.761 169 L CB -0.117 41.643 42.059 -0.500 0.000 0.921 169 L HN 0.083 nan 8.230 nan 0.000 0.444 170 F N -1.389 118.669 119.950 0.180 0.000 2.727 170 F HA 0.346 4.863 4.527 -0.017 0.000 0.302 170 F C 1.729 177.628 175.800 0.165 0.000 1.107 170 F CA 0.452 58.585 58.000 0.222 0.000 1.277 170 F CB 0.297 39.475 39.000 0.296 0.000 1.079 170 F HN 0.082 nan 8.300 nan 0.000 0.594 171 G N 1.237 110.188 108.800 0.251 0.000 2.179 171 G HA2 -0.294 3.656 3.960 -0.017 0.000 0.260 171 G HA3 -0.294 3.656 3.960 -0.017 0.000 0.260 171 G C 0.286 175.266 174.900 0.134 0.000 0.977 171 G CA 0.746 45.941 45.100 0.159 0.000 0.641 171 G HN 0.535 nan 8.290 nan 0.000 0.533 172 K N -2.146 118.365 120.400 0.184 0.000 2.395 172 K HA 0.896 5.205 4.320 -0.017 0.000 0.272 172 K C -0.687 175.942 176.600 0.047 0.000 0.984 172 K CA -0.550 55.790 56.287 0.088 0.000 0.816 172 K CB 0.956 33.499 32.500 0.072 0.000 1.504 172 K HN 1.680 nan 8.250 nan 0.000 0.375 173 A N 0.266 123.009 122.820 -0.127 0.000 2.590 173 A HA 0.464 4.774 4.320 -0.017 0.000 0.296 173 A C -3.040 174.301 177.584 -0.405 0.000 1.050 173 A CA -1.131 50.610 52.037 -0.493 0.000 0.697 173 A CB 1.529 20.305 19.000 -0.373 0.000 1.277 173 A HN 0.482 nan 8.150 nan 0.000 0.411 174 P HA 0.319 nan 4.420 nan 0.000 0.273 174 P C -0.889 176.311 177.300 -0.166 0.000 1.319 174 P CA 0.363 63.283 63.100 -0.299 0.000 0.885 174 P CB -0.119 31.374 31.700 -0.344 0.000 1.015 175 F N 5.028 124.855 119.950 -0.205 0.000 2.394 175 F HA 0.472 4.988 4.527 -0.018 0.000 0.340 175 F C 0.165 175.897 175.800 -0.114 0.000 1.105 175 F CA -0.002 57.898 58.000 -0.165 0.000 1.124 175 F CB 1.251 40.064 39.000 -0.313 0.000 1.145 175 F HN 0.152 nan 8.300 nan 0.000 0.505 176 K N 4.722 124.419 120.400 -1.172 0.000 2.561 176 K HA 0.082 4.392 4.320 -0.017 0.000 0.254 176 K C -0.334 175.648 176.600 -1.031 0.000 0.942 176 K CA -0.581 55.187 56.287 -0.865 0.000 0.818 176 K CB 2.158 34.436 32.500 -0.370 0.000 1.306 176 K HN 0.574 nan 8.250 nan 0.000 0.435 177 E N 1.221 120.934 120.200 -0.812 0.000 2.276 177 E HA 0.034 4.373 4.350 -0.017 0.000 0.193 177 E C -0.053 176.176 176.600 -0.618 0.000 0.983 177 E CA 1.257 57.285 56.400 -0.621 0.000 0.861 177 E CB 0.454 29.856 29.700 -0.496 0.000 0.817 177 E HN 0.437 nan 8.360 nan 0.000 0.485 178 H N -1.565 117.459 119.070 -0.077 0.000 2.797 178 H HA 0.221 4.767 4.556 -0.017 0.000 0.362 178 H C -1.178 174.173 175.328 0.038 0.000 1.183 178 H CA -1.050 55.004 56.048 0.010 0.000 1.197 178 H CB 0.485 30.253 29.762 0.009 0.000 1.835 178 H HN 0.016 nan 8.280 nan 0.000 0.567 179 F N 2.459 122.481 119.950 0.120 0.000 2.421 179 F HA 0.350 4.867 4.527 -0.017 0.000 0.358 179 F C 0.028 175.867 175.800 0.064 0.000 1.115 179 F CA -0.005 58.046 58.000 0.084 0.000 1.160 179 F CB 0.177 39.276 39.000 0.165 0.000 1.123 179 F HN 0.554 nan 8.300 nan 0.000 0.508 180 S N 3.738 119.179 115.700 -0.432 0.000 2.661 180 S HA 0.316 4.775 4.470 -0.017 0.000 0.268 180 S C -0.352 174.054 174.600 -0.323 0.000 1.162 180 S CA -1.055 56.982 58.200 -0.272 0.000 0.817 180 S CB 1.109 64.256 63.200 -0.088 0.000 1.141 180 S HN 0.506 nan 8.310 nan 0.000 0.477 181 N N 0.963 119.554 118.700 -0.181 0.000 2.467 181 N HA 0.100 4.829 4.740 -0.017 0.000 0.184 181 N C -0.792 174.652 175.510 -0.110 0.000 1.106 181 N CA 0.400 53.364 53.050 -0.144 0.000 0.892 181 N CB -0.317 38.119 38.487 -0.084 0.000 0.969 181 N HN 0.568 nan 8.380 nan 0.000 0.454 182 D N 1.146 121.486 120.400 -0.101 0.000 2.382 182 D HA 0.111 4.741 4.640 -0.017 0.000 0.245 182 D C 0.770 177.021 176.300 -0.080 0.000 1.120 182 D CA -0.090 53.866 54.000 -0.072 0.000 0.890 182 D CB 1.540 42.309 40.800 -0.052 0.000 1.201 182 D HN -0.009 nan 8.370 nan 0.000 0.433 183 L N 3.148 124.336 121.223 -0.058 0.000 2.490 183 L HA 0.117 4.447 4.340 -0.017 0.000 0.274 183 L C -1.862 174.975 176.870 -0.055 0.000 1.201 183 L CA -1.318 53.491 54.840 -0.052 0.000 0.869 183 L CB -0.060 41.979 42.059 -0.033 0.000 1.123 183 L HN 0.101 nan 8.230 nan 0.000 0.484 184 P HA 0.078 nan 4.420 nan 0.000 0.270 184 P C -0.965 176.317 177.300 -0.029 0.000 1.223 184 P CA -0.321 62.737 63.100 -0.072 0.000 0.785 184 P CB 0.770 32.413 31.700 -0.095 0.000 0.923 185 V N -1.732 118.186 119.914 0.007 0.000 2.769 185 V HA 0.485 4.595 4.120 -0.017 0.000 0.312 185 V C -0.060 176.050 176.094 0.027 0.000 1.058 185 V CA -1.086 61.228 62.300 0.023 0.000 0.952 185 V CB 1.581 33.431 31.823 0.045 0.000 1.019 185 V HN 0.509 nan 8.190 nan 0.000 0.445 186 E N 2.466 122.661 120.200 -0.008 0.000 2.316 186 E HA 0.313 4.653 4.350 -0.017 0.000 0.275 186 E C -0.557 176.000 176.600 -0.071 0.000 1.029 186 E CA -0.434 55.947 56.400 -0.033 0.000 0.871 186 E CB 0.853 30.538 29.700 -0.026 0.000 1.022 186 E HN 0.777 nan 8.360 nan 0.000 0.418 187 K N 4.514 124.841 120.400 -0.120 0.000 2.507 187 K HA 0.216 4.526 4.320 -0.017 0.000 0.252 187 K C -0.954 175.553 176.600 -0.156 0.000 0.943 187 K CA -0.880 55.269 56.287 -0.229 0.000 0.808 187 K CB 0.753 32.936 32.500 -0.528 0.000 1.142 187 K HN 0.437 nan 8.250 nan 0.000 0.426 188 K N 2.625 122.965 120.400 -0.100 0.000 2.349 188 K HA 0.565 4.874 4.320 -0.017 0.000 0.243 188 K C 0.591 177.187 176.600 -0.007 0.000 1.058 188 K CA 0.081 56.347 56.287 -0.035 0.000 0.871 188 K CB 0.276 32.779 32.500 0.005 0.000 1.337 188 K HN 0.581 nan 8.250 nan 0.000 0.469 189 G N 0.876 109.697 108.800 0.035 0.000 2.672 189 G HA2 -0.439 3.511 3.960 -0.017 0.000 0.356 189 G HA3 -0.439 3.511 3.960 -0.017 0.000 0.356 189 G C 0.948 175.905 174.900 0.095 0.000 1.312 189 G CA 2.132 47.273 45.100 0.069 0.000 0.980 189 G HN 0.686 nan 8.290 nan 0.000 0.540 190 T N 0.657 115.259 114.554 0.080 0.000 2.737 190 T HA -0.110 4.229 4.350 -0.017 0.000 0.269 190 T C 2.059 176.838 174.700 0.132 0.000 1.040 190 T CA 2.114 64.280 62.100 0.110 0.000 1.142 190 T CB -0.236 68.664 68.868 0.053 0.000 0.861 190 T HN 0.620 nan 8.240 nan 0.000 0.456 191 E N 0.255 120.480 120.200 0.042 0.000 2.072 191 E HA -0.112 4.227 4.350 -0.017 0.000 0.191 191 E C 2.152 178.720 176.600 -0.053 0.000 0.985 191 E CA 0.732 57.119 56.400 -0.021 0.000 0.801 191 E CB -0.140 29.507 29.700 -0.089 0.000 0.750 191 E HN 0.286 nan 8.360 nan 0.000 0.452 192 L N 0.508 121.692 121.223 -0.064 0.000 2.027 192 L HA -0.162 4.167 4.340 -0.017 0.000 0.206 192 L C 2.201 179.089 176.870 0.029 0.000 1.074 192 L CA 1.866 56.644 54.840 -0.105 0.000 0.745 192 L CB -1.084 40.919 42.059 -0.093 0.000 0.898 192 L HN 0.271 nan 8.230 nan 0.000 0.433 193 Y N 0.331 120.620 120.300 -0.018 0.000 2.081 193 Y HA -0.327 4.212 4.550 -0.018 0.000 0.280 193 Y C 2.420 178.334 175.900 0.022 0.000 1.163 193 Y CA 2.723 60.839 58.100 0.026 0.000 1.135 193 Y CB -0.851 37.657 38.460 0.080 0.000 0.970 193 Y HN 0.239 nan 8.280 nan 0.000 0.498 194 T N -0.137 114.466 114.554 0.082 0.000 2.788 194 T HA -0.275 4.064 4.350 -0.017 0.000 0.268 194 T C 1.498 176.150 174.700 -0.079 0.000 1.044 194 T CA 1.715 63.807 62.100 -0.013 0.000 1.139 194 T CB -0.837 68.086 68.868 0.092 0.000 0.867 194 T HN 0.634 nan 8.240 nan 0.000 0.454 195 Y N 1.482 121.682 120.300 -0.166 0.000 2.224 195 Y HA -0.085 4.454 4.550 -0.017 0.000 0.289 195 Y C 1.954 177.769 175.900 -0.142 0.000 1.146 195 Y CA 0.994 58.988 58.100 -0.176 0.000 1.182 195 Y CB -0.385 37.899 38.460 -0.294 0.000 0.983 195 Y HN 0.175 nan 8.280 nan 0.000 0.524 196 I N -0.065 120.430 120.570 -0.125 0.000 2.163 196 I HA -0.311 3.849 4.170 -0.017 0.000 0.240 196 I C 2.449 178.403 176.117 -0.271 0.000 1.081 196 I CA 1.159 62.365 61.300 -0.158 0.000 1.353 196 I CB -0.589 37.393 38.000 -0.031 0.000 1.054 196 I HN 0.258 nan 8.210 nan 0.000 0.407 197 Q N 0.662 120.238 119.800 -0.374 0.000 2.077 197 Q HA -0.241 4.088 4.340 -0.017 0.000 0.206 197 Q C 2.038 177.900 176.000 -0.230 0.000 0.989 197 Q CA 1.575 57.151 55.803 -0.378 0.000 0.853 197 Q CB -0.757 27.686 28.738 -0.491 0.000 0.907 197 Q HN 0.521 nan 8.270 nan 0.000 0.418 198 N N 0.484 119.053 118.700 -0.218 0.000 2.018 198 N HA -0.176 4.553 4.740 -0.017 0.000 0.196 198 N C 1.634 177.037 175.510 -0.179 0.000 1.043 198 N CA 1.117 54.067 53.050 -0.166 0.000 0.856 198 N CB 0.038 38.420 38.487 -0.174 0.000 1.042 198 N HN 0.231 nan 8.380 nan 0.000 0.423 199 E N 1.061 121.077 120.200 -0.305 0.000 2.065 199 E HA -0.184 4.155 4.350 -0.017 0.000 0.201 199 E C 2.308 178.847 176.600 -0.102 0.000 1.016 199 E CA 0.769 57.022 56.400 -0.245 0.000 0.818 199 E CB -0.569 28.930 29.700 -0.336 0.000 0.749 199 E HN 0.422 nan 8.360 nan 0.000 0.453 200 L N 1.209 122.377 121.223 -0.092 0.000 2.079 200 L HA -0.183 4.147 4.340 -0.017 0.000 0.210 200 L C 2.461 179.348 176.870 0.028 0.000 1.081 200 L CA 1.041 55.877 54.840 -0.006 0.000 0.752 200 L CB -0.465 41.576 42.059 -0.029 0.000 0.896 200 L HN 0.194 nan 8.230 nan 0.000 0.433 201 N N 0.036 118.739 118.700 0.005 0.000 2.216 201 N HA -0.177 4.552 4.740 -0.017 0.000 0.183 201 N C 1.682 177.230 175.510 0.064 0.000 1.017 201 N CA 0.972 54.063 53.050 0.069 0.000 0.861 201 N CB 0.211 38.736 38.487 0.064 0.000 0.986 201 N HN 0.435 nan 8.380 nan 0.000 0.428 202 E N 0.541 120.753 120.200 0.021 0.000 2.152 202 E HA -0.097 4.243 4.350 -0.017 0.000 0.192 202 E C 1.935 178.552 176.600 0.028 0.000 0.983 202 E CA 0.841 57.254 56.400 0.021 0.000 0.818 202 E CB 0.053 29.751 29.700 -0.004 0.000 0.758 202 E HN 0.593 nan 8.360 nan 0.000 0.467 203 I N -1.920 118.666 120.570 0.028 0.000 3.728 203 I HA 0.081 4.241 4.170 -0.017 0.000 0.307 203 I C 2.035 178.165 176.117 0.022 0.000 1.276 203 I CA 0.370 61.687 61.300 0.028 0.000 1.285 203 I CB -0.029 37.995 38.000 0.040 0.000 1.038 203 I HN -0.032 nan 8.210 nan 0.000 0.445 204 E N 2.473 122.696 120.200 0.039 0.000 2.049 204 E HA -0.277 4.063 4.350 -0.017 0.000 0.198 204 E C 2.310 178.915 176.600 0.008 0.000 1.007 204 E CA 1.960 58.374 56.400 0.023 0.000 0.809 204 E CB -0.075 29.695 29.700 0.117 0.000 0.749 204 E HN 0.641 nan 8.360 nan 0.000 0.450 205 A N 1.082 123.925 122.820 0.038 0.000 1.986 205 A HA -0.214 4.095 4.320 -0.017 0.000 0.220 205 A C 1.645 179.220 177.584 -0.016 0.000 1.171 205 A CA 1.972 54.025 52.037 0.027 0.000 0.640 205 A CB -0.348 18.674 19.000 0.036 0.000 0.811 205 A HN 0.312 nan 8.150 nan 0.000 0.451 206 D N -0.982 119.400 120.400 -0.030 0.000 2.349 206 D HA 0.133 4.762 4.640 -0.017 0.000 0.215 206 D C 0.585 176.817 176.300 -0.113 0.000 1.016 206 D CA 0.280 54.240 54.000 -0.066 0.000 0.870 206 D CB 0.000 40.772 40.800 -0.046 0.000 0.917 206 D HN 0.486 nan 8.370 nan 0.000 0.524 207 M N 0.148 119.689 119.600 -0.098 0.000 2.288 207 M HA 0.174 4.643 4.480 -0.017 0.000 0.334 207 M C 0.085 176.318 176.300 -0.112 0.000 1.150 207 M CA -0.593 54.640 55.300 -0.112 0.000 1.118 207 M CB 0.935 33.463 32.600 -0.121 0.000 1.501 207 M HN -0.149 nan 8.290 nan 0.000 0.462 208 Y N 1.107 121.360 120.300 -0.079 0.000 2.709 208 Y HA -0.083 4.458 4.550 -0.016 0.000 0.348 208 Y C 1.077 176.926 175.900 -0.084 0.000 1.267 208 Y CA 0.322 58.383 58.100 -0.064 0.000 1.486 208 Y CB 0.405 38.835 38.460 -0.050 0.000 1.356 208 Y HN 0.471 nan 8.280 nan 0.000 0.639 209 E N 2.999 123.310 120.200 0.185 0.000 2.390 209 E HA 0.129 4.468 4.350 -0.017 0.000 0.261 209 E C -2.379 174.258 176.600 0.062 0.000 1.076 209 E CA -2.099 54.355 56.400 0.090 0.000 0.905 209 E CB 0.075 29.836 29.700 0.102 0.000 0.984 209 E HN 0.280 nan 8.360 nan 0.000 0.427 210 P HA -0.033 nan 4.420 nan 0.000 0.261 210 P C -0.243 176.988 177.300 -0.116 0.000 1.183 210 P CA 0.703 63.829 63.100 0.043 0.000 0.761 210 P CB 0.354 32.148 31.700 0.158 0.000 0.785 211 R N 1.508 121.896 120.500 -0.187 0.000 3.878 211 R HA -0.206 4.123 4.340 -0.017 0.000 0.330 211 R C 0.612 176.826 176.300 -0.144 0.000 1.186 211 R CA 0.493 56.447 56.100 -0.242 0.000 0.885 211 R CB -1.471 28.575 30.300 -0.424 0.000 1.377 211 R HN 0.568 nan 8.270 nan 0.000 0.523 212 Q N -0.786 118.940 119.800 -0.123 0.000 2.378 212 Q HA 0.292 4.622 4.340 -0.017 0.000 0.216 212 Q C 0.842 176.523 176.000 -0.531 0.000 0.892 212 Q CA 0.921 56.623 55.803 -0.168 0.000 0.931 212 Q CB 0.854 29.609 28.738 0.027 0.000 1.086 212 Q HN 0.435 nan 8.270 nan 0.000 0.528 213 A N 2.320 124.765 122.820 -0.626 0.000 2.332 213 A HA 0.482 4.791 4.320 -0.017 0.000 0.258 213 A C -2.148 175.174 177.584 -0.437 0.000 1.087 213 A CA -1.053 50.415 52.037 -0.949 0.000 0.802 213 A CB -0.286 18.430 19.000 -0.472 0.000 1.042 213 A HN -0.056 nan 8.150 nan 0.000 0.489 214 P HA 0.110 nan 4.420 nan 0.000 0.268 214 P C -0.412 176.832 177.300 -0.093 0.000 1.205 214 P CA 0.036 63.043 63.100 -0.155 0.000 0.771 214 P CB 0.127 31.756 31.700 -0.118 0.000 0.858 215 F N 2.753 122.614 119.950 -0.148 0.000 2.612 215 F HA 0.258 4.775 4.527 -0.016 0.000 0.389 215 F C 1.566 177.276 175.800 -0.150 0.000 1.055 215 F CA 2.189 60.120 58.000 -0.115 0.000 1.232 215 F CB -0.334 38.621 39.000 -0.076 0.000 1.044 215 F HN 0.642 nan 8.300 nan 0.000 0.560 216 G N 4.677 113.045 108.800 -0.720 0.000 2.278 216 G HA2 -0.199 3.751 3.960 -0.017 0.000 0.210 216 G HA3 -0.199 3.751 3.960 -0.017 0.000 0.210 216 G C 0.360 174.885 174.900 -0.625 0.000 1.000 216 G CA -0.306 44.422 45.100 -0.620 0.000 0.635 216 G HN 0.689 nan 8.290 nan 0.000 0.495 217 R N 0.738 120.917 120.500 -0.534 0.000 2.598 217 R HA 0.730 5.060 4.340 -0.017 0.000 0.279 217 R C 0.331 176.520 176.300 -0.186 0.000 0.984 217 R CA 0.081 55.891 56.100 -0.485 0.000 0.999 217 R CB 1.497 31.613 30.300 -0.307 0.000 1.114 217 R HN 0.439 nan 8.270 nan 0.000 0.493 218 A N 1.918 124.709 122.820 -0.049 0.000 2.331 218 A HA 0.266 4.575 4.320 -0.017 0.000 0.283 218 A C -0.583 176.864 177.584 -0.228 0.000 1.142 218 A CA -0.571 51.288 52.037 -0.296 0.000 0.812 218 A CB 0.296 18.793 19.000 -0.839 0.000 1.074 218 A HN 0.779 nan 8.150 nan 0.000 0.497 219 D N 1.104 121.378 120.400 -0.211 0.000 2.650 219 D HA 0.326 4.956 4.640 -0.017 0.000 0.255 219 D C 0.599 176.724 176.300 -0.291 0.000 1.135 219 D CA -0.673 53.253 54.000 -0.125 0.000 1.099 219 D CB 0.429 41.232 40.800 0.005 0.000 1.273 219 D HN 0.328 nan 8.370 nan 0.000 0.628 220 K N -0.606 119.570 120.400 -0.374 0.000 2.160 220 K HA -0.114 4.196 4.320 -0.017 0.000 0.206 220 K C 1.867 177.806 176.600 -1.103 0.000 1.047 220 K CA 1.519 57.312 56.287 -0.824 0.000 0.930 220 K CB -0.351 31.522 32.500 -1.045 0.000 0.720 220 K HN 0.465 nan 8.250 nan 0.000 0.450 221 A N 1.389 123.906 122.820 -0.505 0.000 1.929 221 A HA -0.026 4.283 4.320 -0.017 0.000 0.216 221 A C 2.359 179.999 177.584 0.093 0.000 1.176 221 A CA 1.522 53.571 52.037 0.020 0.000 0.628 221 A CB -0.509 18.706 19.000 0.359 0.000 0.816 221 A HN 0.312 nan 8.150 nan 0.000 0.444 222 A N 0.412 123.217 122.820 -0.024 0.000 1.930 222 A HA -0.198 4.111 4.320 -0.017 0.000 0.217 222 A C 2.076 179.819 177.584 0.265 0.000 1.175 222 A CA 1.752 53.861 52.037 0.120 0.000 0.627 222 A CB -0.628 18.173 19.000 -0.332 0.000 0.815 222 A HN 0.595 nan 8.150 nan 0.000 0.443 223 N N -0.559 118.133 118.700 -0.013 0.000 2.058 223 N HA -0.184 4.546 4.740 -0.017 0.000 0.191 223 N C 1.691 177.361 175.510 0.267 0.000 1.037 223 N CA 1.798 54.943 53.050 0.159 0.000 0.848 223 N CB -0.373 38.058 38.487 -0.093 0.000 1.021 223 N HN 0.625 nan 8.380 nan 0.000 0.422 224 W N 1.120 122.565 121.300 0.241 0.000 2.358 224 W HA -0.080 4.569 4.660 -0.018 0.000 0.303 224 W C 2.279 178.932 176.519 0.224 0.000 1.208 224 W CA 0.017 57.544 57.345 0.304 0.000 1.274 224 W CB -1.306 28.363 29.460 0.347 0.000 1.138 224 W HN 0.156 nan 8.180 nan 0.000 0.515 225 L N 0.387 121.854 121.223 0.406 0.000 2.046 225 L HA -0.175 4.155 4.340 -0.017 0.000 0.208 225 L C 2.343 179.235 176.870 0.036 0.000 1.077 225 L CA 1.596 56.549 54.840 0.189 0.000 0.747 225 L CB -1.408 40.707 42.059 0.093 0.000 0.896 225 L HN -0.087 nan 8.230 nan 0.000 0.432 226 L N -0.539 120.756 121.223 0.119 0.000 2.141 226 L HA -0.145 4.185 4.340 -0.017 0.000 0.209 226 L C 2.596 179.399 176.870 -0.112 0.000 1.094 226 L CA 1.594 56.407 54.840 -0.044 0.000 0.763 226 L CB -0.646 41.498 42.059 0.141 0.000 0.908 226 L HN 0.258 nan 8.230 nan 0.000 0.437 227 R N -0.742 119.732 120.500 -0.045 0.000 2.090 227 R HA 0.015 4.345 4.340 -0.017 0.000 0.228 227 R C 2.239 178.499 176.300 -0.067 0.000 1.110 227 R CA 1.061 57.023 56.100 -0.230 0.000 0.973 227 R CB -0.593 29.465 30.300 -0.403 0.000 0.869 227 R HN 0.462 nan 8.270 nan 0.000 0.440 228 A N 1.550 124.465 122.820 0.158 0.000 1.902 228 A HA -0.203 4.107 4.320 -0.017 0.000 0.217 228 A C 2.169 179.864 177.584 0.184 0.000 1.181 228 A CA 1.374 53.589 52.037 0.297 0.000 0.623 228 A CB -0.481 18.684 19.000 0.276 0.000 0.818 228 A HN 0.225 nan 8.150 nan 0.000 0.443 229 R N -0.384 120.129 120.500 0.022 0.000 2.073 229 R HA -0.088 4.242 4.340 -0.017 0.000 0.234 229 R C 2.036 178.383 176.300 0.079 0.000 1.134 229 R CA 1.639 57.712 56.100 -0.044 0.000 0.952 229 R CB -0.433 29.654 30.300 -0.356 0.000 0.850 229 R HN 0.519 nan 8.270 nan 0.000 0.433 230 L N -0.338 120.907 121.223 0.037 0.000 2.012 230 L HA -0.231 4.099 4.340 -0.017 0.000 0.210 230 L C 2.386 179.416 176.870 0.266 0.000 1.073 230 L CA 1.459 56.425 54.840 0.210 0.000 0.748 230 L CB -0.619 41.381 42.059 -0.098 0.000 0.891 230 L HN 0.239 nan 8.230 nan 0.000 0.431 231 Y N -0.697 119.730 120.300 0.212 0.000 2.224 231 Y HA -0.261 4.278 4.550 -0.018 0.000 0.289 231 Y C 2.288 178.210 175.900 0.036 0.000 1.146 231 Y CA 1.125 59.321 58.100 0.160 0.000 1.182 231 Y CB -0.581 37.959 38.460 0.133 0.000 0.983 231 Y HN 0.070 nan 8.280 nan 0.000 0.524 232 L N 0.427 121.799 121.223 0.247 0.000 2.083 232 L HA -0.185 4.145 4.340 -0.017 0.000 0.209 232 L C 1.364 178.264 176.870 0.050 0.000 1.083 232 L CA 1.903 56.870 54.840 0.212 0.000 0.752 232 L CB -0.507 41.717 42.059 0.275 0.000 0.899 232 L HN 0.182 nan 8.230 nan 0.000 0.433 233 N N -0.593 118.088 118.700 -0.032 0.000 2.276 233 N HA 0.145 4.875 4.740 -0.017 0.000 0.212 233 N C 1.532 176.716 175.510 -0.543 0.000 1.127 233 N CA 0.679 53.523 53.050 -0.344 0.000 0.834 233 N CB 0.405 38.560 38.487 -0.554 0.000 1.014 233 N HN 0.416 nan 8.380 nan 0.000 0.491 234 A N 0.977 123.632 122.820 -0.275 0.000 1.908 234 A HA -0.073 4.236 4.320 -0.017 0.000 0.218 234 A C 2.316 179.676 177.584 -0.374 0.000 1.181 234 A CA 1.934 53.752 52.037 -0.365 0.000 0.627 234 A CB -1.002 17.862 19.000 -0.228 0.000 0.818 234 A HN 0.332 nan 8.150 nan 0.000 0.445 235 G N -0.513 108.097 108.800 -0.316 0.000 2.446 235 G HA2 -0.163 3.787 3.960 -0.017 0.000 0.217 235 G HA3 -0.163 3.787 3.960 -0.017 0.000 0.217 235 G C 1.521 176.316 174.900 -0.175 0.000 1.168 235 G CA 1.362 46.336 45.100 -0.210 0.000 0.771 235 G HN 0.345 nan 8.290 nan 0.000 0.551 236 V N 0.033 119.799 119.914 -0.247 0.000 2.295 236 V HA -0.161 3.949 4.120 -0.017 0.000 0.246 236 V C 2.479 178.549 176.094 -0.041 0.000 1.049 236 V CA 1.530 63.722 62.300 -0.180 0.000 1.024 236 V CB -0.677 30.968 31.823 -0.296 0.000 0.648 236 V HN 0.444 nan 8.190 nan 0.000 0.447 237 Y N 0.949 121.214 120.300 -0.058 0.000 2.365 237 Y HA -0.026 4.513 4.550 -0.018 0.000 0.293 237 Y C 2.678 178.506 175.900 -0.121 0.000 1.119 237 Y CA 1.141 59.206 58.100 -0.058 0.000 1.203 237 Y CB -1.197 37.263 38.460 -0.001 0.000 1.026 237 Y HN 0.503 nan 8.280 nan 0.000 0.549 238 T N -5.690 108.805 114.554 -0.098 0.000 2.955 238 T HA 0.487 4.826 4.350 -0.017 0.000 0.251 238 T C 1.796 176.451 174.700 -0.076 0.000 1.002 238 T CA 0.661 62.686 62.100 -0.124 0.000 0.970 238 T CB 0.334 69.032 68.868 -0.283 0.000 1.091 238 T HN 0.349 nan 8.240 nan 0.000 0.495 239 G N 0.742 109.493 108.800 -0.082 0.000 2.238 239 G HA2 -0.149 3.801 3.960 -0.017 0.000 0.217 239 G HA3 -0.149 3.801 3.960 -0.017 0.000 0.217 239 G C -0.126 174.735 174.900 -0.065 0.000 0.996 239 G CA -0.186 44.884 45.100 -0.050 0.000 0.632 239 G HN 0.626 nan 8.290 nan 0.000 0.503 240 Q N 1.807 121.546 119.800 -0.102 0.000 2.331 240 Q HA 0.542 4.872 4.340 -0.017 0.000 0.267 240 Q C 0.629 176.536 176.000 -0.154 0.000 1.006 240 Q CA 0.321 56.066 55.803 -0.097 0.000 0.818 240 Q CB 1.653 30.348 28.738 -0.070 0.000 1.276 240 Q HN 0.613 nan 8.270 nan 0.000 0.450 241 T N -1.287 113.173 114.554 -0.157 0.000 2.788 241 T HA 0.310 4.649 4.350 -0.017 0.000 0.287 241 T C 0.128 174.666 174.700 -0.270 0.000 1.007 241 T CA -0.350 61.566 62.100 -0.308 0.000 1.005 241 T CB 0.849 69.540 68.868 -0.296 0.000 1.012 241 T HN 0.407 nan 8.240 nan 0.000 0.530 242 D N -0.223 119.927 120.400 -0.416 0.000 3.671 242 D HA 0.142 4.772 4.640 -0.017 0.000 0.291 242 D C -0.206 175.984 176.300 -0.184 0.000 1.373 242 D CA -0.439 53.457 54.000 -0.174 0.000 0.753 242 D CB -0.371 40.453 40.800 0.039 0.000 1.338 242 D HN 0.544 nan 8.370 nan 0.000 0.690 243 Y N 0.518 120.845 120.300 0.045 0.000 2.403 243 Y HA -0.001 4.538 4.550 -0.017 0.000 0.291 243 Y C 2.418 178.331 175.900 0.021 0.000 1.143 243 Y CA 1.238 59.368 58.100 0.050 0.000 1.257 243 Y CB -0.393 38.089 38.460 0.037 0.000 0.984 243 Y HN 0.323 nan 8.280 nan 0.000 0.550 244 A N 0.212 123.087 122.820 0.092 0.000 1.877 244 A HA -0.164 4.145 4.320 -0.017 0.000 0.216 244 A C 2.301 179.857 177.584 -0.046 0.000 1.186 244 A CA 1.535 53.586 52.037 0.022 0.000 0.620 244 A CB -0.329 18.665 19.000 -0.010 0.000 0.822 244 A HN 0.130 nan 8.150 nan 0.000 0.443 245 K N -0.161 120.140 120.400 -0.164 0.000 2.148 245 K HA 0.044 4.354 4.320 -0.017 0.000 0.204 245 K C 2.220 178.753 176.600 -0.112 0.000 1.050 245 K CA 1.148 57.205 56.287 -0.383 0.000 0.942 245 K CB -0.690 31.063 32.500 -1.245 0.000 0.724 245 K HN 0.452 nan 8.250 nan 0.000 0.446 246 A N 1.377 124.244 122.820 0.078 0.000 1.902 246 A HA -0.210 4.099 4.320 -0.017 0.000 0.217 246 A C 2.179 179.889 177.584 0.211 0.000 1.181 246 A CA 1.814 54.016 52.037 0.274 0.000 0.623 246 A CB -0.418 18.782 19.000 0.333 0.000 0.818 246 A HN 0.446 nan 8.150 nan 0.000 0.443 247 E N -0.389 119.894 120.200 0.138 0.000 2.077 247 E HA -0.239 4.101 4.350 -0.017 0.000 0.193 247 E C 2.048 178.654 176.600 0.010 0.000 0.989 247 E CA 1.273 57.720 56.400 0.078 0.000 0.800 247 E CB -0.173 29.561 29.700 0.057 0.000 0.746 247 E HN 0.748 nan 8.360 nan 0.000 0.452 248 E N -0.542 119.635 120.200 -0.039 0.000 2.023 248 E HA -0.225 4.115 4.350 -0.017 0.000 0.196 248 E C 1.898 178.343 176.600 -0.259 0.000 1.003 248 E CA 1.443 57.735 56.400 -0.181 0.000 0.809 248 E CB -0.197 29.343 29.700 -0.268 0.000 0.755 248 E HN 0.375 nan 8.360 nan 0.000 0.449 249 Y N 0.041 120.315 120.300 -0.044 0.000 2.293 249 Y HA -0.091 4.448 4.550 -0.018 0.000 0.291 249 Y C 2.246 178.156 175.900 0.017 0.000 1.137 249 Y CA 0.971 59.068 58.100 -0.005 0.000 1.202 249 Y CB -0.293 38.280 38.460 0.188 0.000 0.990 249 Y HN 0.188 nan 8.280 nan 0.000 0.537 250 A N -0.850 122.063 122.820 0.154 0.000 1.902 250 A HA -0.176 4.133 4.320 -0.017 0.000 0.217 250 A C 2.415 179.985 177.584 -0.024 0.000 1.181 250 A CA 1.969 54.059 52.037 0.089 0.000 0.623 250 A CB -0.942 18.109 19.000 0.085 0.000 0.818 250 A HN 0.356 nan 8.150 nan 0.000 0.443 251 S N -0.429 115.225 115.700 -0.075 0.000 2.382 251 S HA -0.142 4.317 4.470 -0.017 0.000 0.228 251 S C 1.954 176.456 174.600 -0.164 0.000 1.027 251 S CA 1.608 59.732 58.200 -0.127 0.000 0.991 251 S CB -0.220 62.903 63.200 -0.129 0.000 0.823 251 S HN 0.609 nan 8.310 nan 0.000 0.469 252 K N 0.650 120.892 120.400 -0.263 0.000 2.032 252 K HA -0.095 4.214 4.320 -0.017 0.000 0.209 252 K C 2.000 178.507 176.600 -0.155 0.000 1.048 252 K CA 1.429 57.439 56.287 -0.461 0.000 0.927 252 K CB -0.355 31.554 32.500 -0.985 0.000 0.712 252 K HN 0.168 nan 8.250 nan 0.000 0.441 253 V N 1.508 121.467 119.914 0.075 0.000 2.307 253 V HA -0.239 3.871 4.120 -0.017 0.000 0.245 253 V C 2.126 178.309 176.094 0.149 0.000 1.045 253 V CA 1.649 64.106 62.300 0.262 0.000 1.024 253 V CB -0.412 31.552 31.823 0.236 0.000 0.651 253 V HN 0.297 nan 8.190 nan 0.000 0.449 254 I N 1.040 121.602 120.570 -0.013 0.000 2.361 254 I HA -0.145 4.014 4.170 -0.017 0.000 0.251 254 I C 2.343 178.468 176.117 0.014 0.000 1.133 254 I CA 1.664 62.908 61.300 -0.093 0.000 1.413 254 I CB -0.682 37.119 38.000 -0.332 0.000 1.073 254 I HN 0.433 nan 8.210 nan 0.000 0.424 255 G N 0.331 109.135 108.800 0.007 0.000 2.920 255 G HA2 -0.047 3.902 3.960 -0.017 0.000 0.208 255 G HA3 -0.047 3.902 3.960 -0.017 0.000 0.208 255 G C 0.884 175.836 174.900 0.088 0.000 1.159 255 G CA 0.416 45.532 45.100 0.027 0.000 0.784 255 G HN 0.466 nan 8.290 nan 0.000 0.535 256 S N -0.219 115.583 115.700 0.170 0.000 2.633 256 S HA 0.509 4.969 4.470 -0.017 0.000 0.257 256 S C 1.879 176.580 174.600 0.168 0.000 1.265 256 S CA 0.321 58.667 58.200 0.243 0.000 0.980 256 S CB 1.157 64.622 63.200 0.442 0.000 1.017 256 S HN 0.423 nan 8.310 nan 0.000 0.577 257 A N -0.704 122.172 122.820 0.093 0.000 2.121 257 A HA 0.154 4.464 4.320 -0.017 0.000 0.218 257 A C 0.460 178.030 177.584 -0.023 0.000 1.154 257 A CA 0.488 52.520 52.037 -0.009 0.000 0.679 257 A CB -1.056 17.884 19.000 -0.100 0.000 0.795 257 A HN 0.719 nan 8.150 nan 0.000 0.458 258 Y N 0.679 121.053 120.300 0.122 0.000 2.578 258 Y HA 0.275 4.813 4.550 -0.019 0.000 0.339 258 Y C 0.740 176.716 175.900 0.128 0.000 1.231 258 Y CA 0.645 58.821 58.100 0.127 0.000 1.461 258 Y CB 0.554 39.107 38.460 0.155 0.000 1.323 258 Y HN 0.089 nan 8.280 nan 0.000 0.590 259 K N 2.251 122.827 120.400 0.293 0.000 2.533 259 K HA 0.431 4.740 4.320 -0.017 0.000 0.272 259 K C -1.294 175.424 176.600 0.197 0.000 0.985 259 K CA -0.947 55.469 56.287 0.216 0.000 0.876 259 K CB 2.039 34.618 32.500 0.133 0.000 1.452 259 K HN 0.527 nan 8.250 nan 0.000 0.439 260 L N 1.099 122.418 121.223 0.161 0.000 2.380 260 L HA 0.194 4.524 4.340 -0.017 0.000 0.273 260 L C 0.707 177.611 176.870 0.057 0.000 1.138 260 L CA -0.671 54.232 54.840 0.105 0.000 0.832 260 L CB 0.868 42.956 42.059 0.049 0.000 1.124 260 L HN 0.573 nan 8.230 nan 0.000 0.454 261 C N 2.860 122.179 119.300 0.031 0.000 2.648 261 C HA 0.046 4.495 4.460 -0.017 0.000 0.419 261 C C 2.010 177.005 174.990 0.008 0.000 1.352 261 C CA 0.030 59.046 59.018 -0.002 0.000 1.816 261 C CB 0.160 27.862 27.740 -0.063 0.000 2.598 261 C HN 1.000 nan 8.230 nan 0.000 0.598 262 T N 1.411 115.968 114.554 0.006 0.000 2.995 262 T HA -0.059 4.281 4.350 -0.017 0.000 0.269 262 T C 0.608 175.321 174.700 0.022 0.000 1.091 262 T CA 0.852 62.959 62.100 0.011 0.000 1.128 262 T CB -0.251 68.620 68.868 0.005 0.000 0.891 262 T HN 0.760 nan 8.240 nan 0.000 0.492 263 N N 0.125 118.835 118.700 0.018 0.000 2.569 263 N HA 0.161 4.891 4.740 -0.017 0.000 0.254 263 N C 0.051 175.592 175.510 0.053 0.000 1.004 263 N CA -0.734 52.339 53.050 0.039 0.000 0.904 263 N CB 1.064 39.561 38.487 0.015 0.000 1.165 263 N HN 0.209 nan 8.380 nan 0.000 0.513 264 Y N 3.705 123.995 120.300 -0.016 0.000 2.069 264 Y HA -0.365 4.171 4.550 -0.024 0.000 0.278 264 Y C 2.392 178.308 175.900 0.027 0.000 1.175 264 Y CA 2.970 61.072 58.100 0.004 0.000 1.134 264 Y CB -0.168 38.321 38.460 0.047 0.000 0.965 264 Y HN 0.662 nan 8.280 nan 0.000 0.498 265 S N -0.368 115.429 115.700 0.162 0.000 2.402 265 S HA -0.282 4.177 4.470 -0.017 0.000 0.233 265 S C 1.683 176.257 174.600 -0.043 0.000 1.030 265 S CA 1.643 59.903 58.200 0.099 0.000 1.003 265 S CB -0.722 62.554 63.200 0.126 0.000 0.813 265 S HN 0.718 nan 8.310 nan 0.000 0.477 266 E N 0.996 121.141 120.200 -0.091 0.000 2.265 266 E HA 0.001 4.341 4.350 -0.017 0.000 0.196 266 E C 1.810 178.254 176.600 -0.261 0.000 0.996 266 E CA 0.945 57.272 56.400 -0.122 0.000 0.832 266 E CB -0.397 29.251 29.700 -0.086 0.000 0.756 266 E HN 0.576 nan 8.360 nan 0.000 0.491 267 L N -0.444 120.462 121.223 -0.528 0.000 2.275 267 L HA -0.101 4.228 4.340 -0.017 0.000 0.215 267 L C 0.824 177.062 176.870 -1.053 0.000 1.119 267 L CA 0.709 55.025 54.840 -0.874 0.000 0.790 267 L CB 0.076 41.300 42.059 -1.391 0.000 0.919 267 L HN 0.121 nan 8.230 nan 0.000 0.443 268 F N -1.320 118.434 119.950 -0.326 0.000 2.791 268 F HA 0.350 4.863 4.527 -0.023 0.000 0.308 268 F C 0.436 176.187 175.800 -0.082 0.000 1.138 268 F CA -0.286 57.507 58.000 -0.345 0.000 1.294 268 F CB -0.276 38.244 39.000 -0.800 0.000 0.975 268 F HN -0.114 nan 8.300 nan 0.000 0.512 269 M N -0.611 119.008 119.600 0.032 0.000 2.706 269 M HA 0.524 4.993 4.480 -0.017 0.000 0.304 269 M C 1.516 177.870 176.300 0.089 0.000 1.217 269 M CA -0.576 54.777 55.300 0.089 0.000 0.922 269 M CB 1.530 34.164 32.600 0.057 0.000 1.637 269 M HN 0.089 nan 8.290 nan 0.000 0.492 270 A N 0.445 123.320 122.820 0.092 0.000 2.076 270 A HA -0.145 4.165 4.320 -0.017 0.000 0.220 270 A C 1.018 178.627 177.584 0.043 0.000 1.160 270 A CA 1.939 54.015 52.037 0.066 0.000 0.653 270 A CB -0.737 18.287 19.000 0.039 0.000 0.801 270 A HN 0.884 nan 8.150 nan 0.000 0.455 271 D N -0.382 120.034 120.400 0.027 0.000 2.491 271 D HA -0.020 4.609 4.640 -0.017 0.000 0.228 271 D C 0.291 176.573 176.300 -0.030 0.000 1.183 271 D CA 0.089 54.088 54.000 -0.003 0.000 0.827 271 D CB -1.000 39.795 40.800 -0.009 0.000 0.989 271 D HN 0.455 nan 8.370 nan 0.000 0.494 272 N N 0.909 119.603 118.700 -0.011 0.000 2.575 272 N HA -0.146 4.583 4.740 -0.017 0.000 0.192 272 N C 0.192 175.674 175.510 -0.047 0.000 1.200 272 N CA 0.489 53.519 53.050 -0.033 0.000 0.897 272 N CB -0.207 38.270 38.487 -0.016 0.000 0.990 272 N HN 0.263 nan 8.380 nan 0.000 0.449 273 D N -1.287 119.068 120.400 -0.074 0.000 2.513 273 D HA 0.091 4.721 4.640 -0.017 0.000 0.222 273 D C 0.122 176.247 176.300 -0.292 0.000 1.210 273 D CA -0.205 53.666 54.000 -0.215 0.000 0.825 273 D CB -0.240 40.611 40.800 0.084 0.000 1.037 273 D HN 0.379 nan 8.370 nan 0.000 0.506 274 E N -0.324 119.754 120.200 -0.203 0.000 2.858 274 E HA 0.119 4.458 4.350 -0.017 0.000 0.195 274 E C -0.663 175.858 176.600 -0.133 0.000 0.952 274 E CA -0.214 56.090 56.400 -0.161 0.000 1.294 274 E CB 0.582 30.227 29.700 -0.092 0.000 1.048 274 E HN 0.180 nan 8.360 nan 0.000 0.485 275 N N 1.375 119.987 118.700 -0.147 0.000 2.483 275 N HA 0.043 4.772 4.740 -0.017 0.000 0.267 275 N C 0.697 176.133 175.510 -0.122 0.000 0.998 275 N CA 0.058 53.043 53.050 -0.108 0.000 0.918 275 N CB 1.254 39.691 38.487 -0.082 0.000 1.215 275 N HN -0.103 nan 8.380 nan 0.000 0.500 276 E N 3.302 123.440 120.200 -0.102 0.000 2.118 276 E HA -0.251 4.088 4.350 -0.017 0.000 0.195 276 E C 1.307 177.873 176.600 -0.058 0.000 0.992 276 E CA 1.636 57.983 56.400 -0.088 0.000 0.804 276 E CB -0.067 29.593 29.700 -0.066 0.000 0.741 276 E HN 0.686 nan 8.360 nan 0.000 0.458 277 N N -0.159 118.511 118.700 -0.051 0.000 2.061 277 N HA -0.168 4.562 4.740 -0.017 0.000 0.193 277 N C 1.486 176.971 175.510 -0.040 0.000 1.030 277 N CA 2.050 55.078 53.050 -0.036 0.000 0.856 277 N CB -0.525 37.940 38.487 -0.037 0.000 1.023 277 N HN 0.279 nan 8.380 nan 0.000 0.424 278 A N 0.107 122.886 122.820 -0.068 0.000 1.898 278 A HA 0.057 4.366 4.320 -0.017 0.000 0.214 278 A C 2.303 179.871 177.584 -0.026 0.000 1.183 278 A CA 0.988 52.973 52.037 -0.086 0.000 0.622 278 A CB -0.410 18.514 19.000 -0.127 0.000 0.824 278 A HN 0.335 nan 8.150 nan 0.000 0.444 279 M N 0.377 119.948 119.600 -0.048 0.000 2.279 279 M HA -0.225 4.244 4.480 -0.017 0.000 0.264 279 M C 2.361 178.750 176.300 0.148 0.000 1.062 279 M CA 1.727 57.028 55.300 0.001 0.000 1.099 279 M CB -0.433 32.012 32.600 -0.257 0.000 1.394 279 M HN 0.726 nan 8.290 nan 0.000 0.426 280 Q N 0.386 120.243 119.800 0.096 0.000 2.291 280 Q HA -0.211 4.118 4.340 -0.017 0.000 0.206 280 Q C 1.566 177.769 176.000 0.337 0.000 0.976 280 Q CA 1.677 57.570 55.803 0.150 0.000 0.875 280 Q CB -0.289 28.494 28.738 0.074 0.000 0.927 280 Q HN 0.657 nan 8.270 nan 0.000 0.450 281 E N 0.861 121.215 120.200 0.258 0.000 2.251 281 E HA 0.117 4.457 4.350 -0.017 0.000 0.194 281 E C 0.129 176.841 176.600 0.186 0.000 0.964 281 E CA -0.225 56.317 56.400 0.236 0.000 0.868 281 E CB 0.370 30.133 29.700 0.105 0.000 0.828 281 E HN 0.376 nan 8.360 nan 0.000 0.481 282 I N 2.769 123.472 120.570 0.221 0.000 2.471 282 I HA -0.006 4.154 4.170 -0.017 0.000 0.294 282 I C 1.025 177.246 176.117 0.173 0.000 1.123 282 I CA 0.019 61.441 61.300 0.204 0.000 1.336 282 I CB 0.534 38.705 38.000 0.285 0.000 1.430 282 I HN 0.234 nan 8.210 nan 0.000 0.533 283 I N 5.710 126.228 120.570 -0.088 0.000 2.353 283 I HA -0.094 4.066 4.170 -0.017 0.000 0.248 283 I C 0.496 176.588 176.117 -0.042 0.000 1.119 283 I CA 1.138 62.255 61.300 -0.304 0.000 1.417 283 I CB 0.126 37.925 38.000 -0.335 0.000 1.078 283 I HN 0.428 nan 8.210 nan 0.000 0.421 284 L N 2.759 124.000 121.223 0.029 0.000 2.568 284 L HA 0.520 4.849 4.340 -0.017 0.000 0.262 284 L C -2.995 173.845 176.870 -0.051 0.000 0.980 284 L CA -1.684 53.084 54.840 -0.120 0.000 0.882 284 L CB 1.762 43.582 42.059 -0.400 0.000 1.198 284 L HN -0.251 nan 8.230 nan 0.000 0.425 285 P HA 0.432 nan 4.420 nan 0.000 0.296 285 P C -0.805 176.441 177.300 -0.089 0.000 1.310 285 P CA -0.495 62.539 63.100 -0.111 0.000 0.900 285 P CB 2.183 33.715 31.700 -0.281 0.000 1.111 286 I N 3.655 124.238 120.570 0.022 0.000 2.307 286 I HA 0.225 4.385 4.170 -0.017 0.000 0.287 286 I C 0.946 177.064 176.117 0.002 0.000 1.054 286 I CA -0.854 60.461 61.300 0.025 0.000 1.218 286 I CB 0.514 38.557 38.000 0.071 0.000 1.398 286 I HN 0.103 nan 8.210 nan 0.000 0.475 287 R N 5.881 126.364 120.500 -0.029 0.000 2.538 287 R HA 0.177 4.507 4.340 -0.017 0.000 0.282 287 R C -0.308 175.991 176.300 -0.002 0.000 1.009 287 R CA 0.072 56.170 56.100 -0.003 0.000 1.063 287 R CB 0.269 30.553 30.300 -0.026 0.000 0.945 287 R HN 0.536 nan 8.270 nan 0.000 0.414 288 Q N 1.341 121.150 119.800 0.013 0.000 2.359 288 Q HA 0.359 4.689 4.340 -0.017 0.000 0.274 288 Q C -1.090 174.911 176.000 0.003 0.000 1.074 288 Q CA -0.505 55.294 55.803 -0.006 0.000 0.810 288 Q CB 3.495 32.226 28.738 -0.012 0.000 1.342 288 Q HN 0.563 nan 8.270 nan 0.000 0.427 289 D N -0.187 120.200 120.400 -0.021 0.000 2.934 289 D HA 0.292 4.921 4.640 -0.017 0.000 0.230 289 D C 0.565 176.845 176.300 -0.034 0.000 1.204 289 D CA -0.374 53.616 54.000 -0.016 0.000 0.873 289 D CB 2.108 42.895 40.800 -0.022 0.000 1.645 289 D HN 0.636 nan 8.370 nan 0.000 0.502 290 G N 1.575 110.381 108.800 0.010 0.000 2.469 290 G HA2 -0.205 3.745 3.960 -0.017 0.000 0.220 290 G HA3 -0.205 3.745 3.960 -0.017 0.000 0.220 290 G C 1.309 176.158 174.900 -0.085 0.000 1.136 290 G CA 1.853 46.976 45.100 0.039 0.000 0.759 290 G HN 0.481 nan 8.290 nan 0.000 0.562 291 V N -2.994 116.883 119.914 -0.062 0.000 3.212 291 V HA 0.388 4.498 4.120 -0.017 0.000 0.244 291 V C 2.143 178.154 176.094 -0.139 0.000 1.151 291 V CA 1.298 63.533 62.300 -0.108 0.000 1.119 291 V CB 0.071 31.889 31.823 -0.009 0.000 0.838 291 V HN 0.248 nan 8.190 nan 0.000 0.470 292 K N 1.063 121.402 120.400 -0.102 0.000 2.202 292 K HA 0.234 4.544 4.320 -0.017 0.000 0.201 292 K C 0.284 176.814 176.600 -0.117 0.000 1.051 292 K CA 1.152 57.380 56.287 -0.097 0.000 0.977 292 K CB 0.248 32.712 32.500 -0.059 0.000 0.792 292 K HN 0.469 nan 8.250 nan 0.000 0.469 293 T N 2.416 116.900 114.554 -0.116 0.000 3.064 293 T HA 0.341 4.681 4.350 -0.017 0.000 0.367 293 T C -0.703 173.911 174.700 -0.144 0.000 1.202 293 T CA -0.615 61.418 62.100 -0.112 0.000 1.133 293 T CB 0.797 69.625 68.868 -0.067 0.000 1.074 293 T HN 0.015 nan 8.240 nan 0.000 0.519 294 R N 2.353 122.719 120.500 -0.224 0.000 2.604 294 R HA 0.649 4.979 4.340 -0.017 0.000 0.287 294 R C -0.160 176.015 176.300 -0.209 0.000 0.970 294 R CA -0.825 55.096 56.100 -0.298 0.000 0.946 294 R CB 1.386 31.289 30.300 -0.663 0.000 1.127 294 R HN 0.561 nan 8.270 nan 0.000 0.473 295 N N 1.513 120.134 118.700 -0.131 0.000 2.697 295 N HA 0.050 4.779 4.740 -0.017 0.000 0.271 295 N C -0.246 175.310 175.510 0.077 0.000 1.149 295 N CA -0.270 52.755 53.050 -0.042 0.000 0.939 295 N CB 0.773 39.255 38.487 -0.008 0.000 1.534 295 N HN 0.558 nan 8.380 nan 0.000 0.556 296 Y N 1.982 122.395 120.300 0.189 0.000 2.298 296 Y HA -0.088 4.452 4.550 -0.017 0.000 0.287 296 Y C 2.232 178.322 175.900 0.317 0.000 1.164 296 Y CA 1.655 59.965 58.100 0.350 0.000 1.229 296 Y CB 0.281 38.894 38.460 0.256 0.000 0.977 296 Y HN 0.689 nan 8.280 nan 0.000 0.538 297 G N -0.939 107.998 108.800 0.228 0.000 3.434 297 G HA2 0.344 4.294 3.960 -0.017 0.000 0.258 297 G HA3 0.344 4.294 3.960 -0.017 0.000 0.258 297 G C 0.851 175.758 174.900 0.012 0.000 1.128 297 G CA 0.374 45.452 45.100 -0.036 0.000 0.792 297 G HN 0.439 nan 8.290 nan 0.000 0.539 298 G N 0.538 109.366 108.800 0.047 0.000 3.022 298 G HA2 0.322 4.272 3.960 -0.017 0.000 0.157 298 G HA3 0.322 4.272 3.960 -0.017 0.000 0.157 298 G C 1.660 176.451 174.900 -0.181 0.000 1.468 298 G CA 0.805 45.856 45.100 -0.082 0.000 1.058 298 G HN 0.401 nan 8.290 nan 0.000 0.581 299 S N -0.881 114.685 115.700 -0.222 0.000 2.442 299 S HA -0.105 4.355 4.470 -0.017 0.000 0.236 299 S C 2.069 176.560 174.600 -0.183 0.000 1.007 299 S CA 2.083 60.123 58.200 -0.266 0.000 0.965 299 S CB -0.646 62.480 63.200 -0.124 0.000 0.773 299 S HN 0.374 nan 8.310 nan 0.000 0.504 300 T N 1.079 115.583 114.554 -0.082 0.000 2.720 300 T HA -0.107 4.233 4.350 -0.017 0.000 0.268 300 T C 1.368 175.921 174.700 -0.245 0.000 1.037 300 T CA 1.613 63.657 62.100 -0.094 0.000 1.144 300 T CB -0.586 68.336 68.868 0.090 0.000 0.864 300 T HN 0.597 nan 8.240 nan 0.000 0.444 301 Y N 1.524 121.676 120.300 -0.246 0.000 2.224 301 Y HA -0.004 4.537 4.550 -0.016 0.000 0.289 301 Y C 1.877 177.556 175.900 -0.368 0.000 1.146 301 Y CA 0.991 58.941 58.100 -0.249 0.000 1.182 301 Y CB -0.400 38.034 38.460 -0.043 0.000 0.983 301 Y HN 0.163 nan 8.280 nan 0.000 0.524 302 L N -1.718 119.275 121.223 -0.385 0.000 2.240 302 L HA -0.089 4.241 4.340 -0.017 0.000 0.211 302 L C 1.946 178.635 176.870 -0.302 0.000 1.106 302 L CA 0.385 54.892 54.840 -0.554 0.000 0.793 302 L CB -0.333 41.038 42.059 -1.146 0.000 0.927 302 L HN 0.074 nan 8.230 nan 0.000 0.446 303 V N -1.691 118.065 119.914 -0.264 0.000 2.484 303 V HA -0.146 3.964 4.120 -0.017 0.000 0.236 303 V C 2.397 178.308 176.094 -0.305 0.000 1.062 303 V CA 1.088 63.293 62.300 -0.158 0.000 1.081 303 V CB 0.016 31.776 31.823 -0.105 0.000 0.751 303 V HN 0.427 nan 8.190 nan 0.000 0.484 304 C N 1.416 120.389 119.300 -0.545 0.000 2.429 304 C HA -0.033 4.417 4.460 -0.017 0.000 0.277 304 C C 2.878 177.273 174.990 -0.992 0.000 1.262 304 C CA 0.895 59.393 59.018 -0.866 0.000 1.733 304 C CB -1.629 25.295 27.740 -1.361 0.000 2.010 304 C HN 0.702 nan 8.230 nan 0.000 0.483 305 G N 0.298 108.506 108.800 -0.987 0.000 2.509 305 G HA2 -0.141 3.809 3.960 -0.017 0.000 0.218 305 G HA3 -0.141 3.809 3.960 -0.017 0.000 0.218 305 G C 1.507 176.238 174.900 -0.282 0.000 1.124 305 G CA 1.681 46.458 45.100 -0.538 0.000 0.776 305 G HN 0.640 nan 8.290 nan 0.000 0.547 306 T N -2.690 111.743 114.554 -0.201 0.000 3.092 306 T HA 0.423 4.763 4.350 -0.017 0.000 0.258 306 T C 0.793 175.565 174.700 0.120 0.000 1.031 306 T CA -0.548 61.594 62.100 0.070 0.000 0.925 306 T CB 0.606 69.563 68.868 0.148 0.000 1.036 306 T HN -0.045 nan 8.240 nan 0.000 0.544 307 R N 0.539 120.971 120.500 -0.113 0.000 2.873 307 R HA 0.858 5.188 4.340 -0.017 0.000 0.264 307 R C -1.219 174.937 176.300 -0.240 0.000 1.026 307 R CA -1.073 54.986 56.100 -0.068 0.000 1.002 307 R CB 1.602 31.862 30.300 -0.067 0.000 1.174 307 R HN 0.149 nan 8.270 nan 0.000 0.488 308 V N -0.131 119.732 119.914 -0.086 0.000 3.012 308 V HA 0.623 4.733 4.120 -0.017 0.000 0.307 308 V C -0.829 175.277 176.094 0.020 0.000 1.166 308 V CA -0.853 61.395 62.300 -0.087 0.000 0.974 308 V CB 2.115 33.902 31.823 -0.060 0.000 1.040 308 V HN 0.958 nan 8.190 nan 0.000 0.428 309 A N 3.708 126.540 122.820 0.019 0.000 2.567 309 A HA 0.518 4.828 4.320 -0.017 0.000 0.240 309 A C 1.521 179.134 177.584 0.047 0.000 1.053 309 A CA 1.139 53.194 52.037 0.030 0.000 0.755 309 A CB -0.440 18.578 19.000 0.030 0.000 0.978 309 A HN 2.671 nan 8.150 nan 0.000 0.507 310 G N 1.326 110.150 108.800 0.040 0.000 2.307 310 G HA2 -0.195 3.755 3.960 -0.017 0.000 0.210 310 G HA3 -0.195 3.755 3.960 -0.017 0.000 0.210 310 G C 0.369 175.303 174.900 0.056 0.000 1.005 310 G CA 0.115 45.243 45.100 0.046 0.000 0.634 310 G HN 0.749 nan 8.290 nan 0.000 0.496 311 M N 3.562 123.194 119.600 0.054 0.000 2.239 311 M HA 0.311 4.780 4.480 -0.017 0.000 0.348 311 M C -1.749 174.506 176.300 -0.076 0.000 1.239 311 M CA -1.147 54.142 55.300 -0.018 0.000 1.114 311 M CB 0.562 33.148 32.600 -0.022 0.000 1.641 311 M HN 0.115 nan 8.290 nan 0.000 0.453 312 P HA 0.100 nan 4.420 nan 0.000 0.275 312 P C -1.001 176.238 177.300 -0.101 0.000 1.228 312 P CA -0.070 62.968 63.100 -0.104 0.000 0.786 312 P CB 0.504 32.141 31.700 -0.105 0.000 0.927 313 R N 1.489 121.974 120.500 -0.024 0.000 3.127 313 R HA -0.183 4.146 4.340 -0.017 0.000 0.247 313 R C 1.222 177.655 176.300 0.222 0.000 0.896 313 R CA 0.179 56.311 56.100 0.053 0.000 0.624 313 R CB -1.947 28.204 30.300 -0.249 0.000 1.154 313 R HN 0.554 nan 8.270 nan 0.000 0.474 314 M N -0.505 119.202 119.600 0.177 0.000 2.254 314 M HA -0.030 4.440 4.480 -0.017 0.000 0.265 314 M C 1.890 178.248 176.300 0.098 0.000 1.066 314 M CA 1.757 57.120 55.300 0.104 0.000 1.123 314 M CB 0.216 32.833 32.600 0.028 0.000 1.388 314 M HN 0.772 nan 8.290 nan 0.000 0.425 315 G N 0.891 109.719 108.800 0.046 0.000 2.155 315 G HA2 -0.255 3.694 3.960 -0.017 0.000 0.257 315 G HA3 -0.255 3.694 3.960 -0.017 0.000 0.257 315 G C 0.310 175.056 174.900 -0.256 0.000 0.983 315 G CA 0.693 45.525 45.100 -0.448 0.000 0.676 315 G HN 0.504 nan 8.290 nan 0.000 0.528 316 T N -2.268 112.206 114.554 -0.132 0.000 2.840 316 T HA 0.564 4.904 4.350 -0.017 0.000 0.317 316 T C 1.340 175.998 174.700 -0.070 0.000 1.401 316 T CA 1.051 63.083 62.100 -0.112 0.000 1.028 316 T CB 0.887 69.671 68.868 -0.140 0.000 1.317 316 T HN 0.849 nan 8.240 nan 0.000 0.495 317 T N 0.399 114.919 114.554 -0.056 0.000 3.067 317 T HA 0.203 4.543 4.350 -0.017 0.000 0.257 317 T C 0.589 175.286 174.700 -0.004 0.000 1.105 317 T CA 0.320 62.404 62.100 -0.026 0.000 1.104 317 T CB -0.195 68.662 68.868 -0.018 0.000 0.925 317 T HN 0.428 nan 8.240 nan 0.000 0.498 318 N N 0.985 119.680 118.700 -0.009 0.000 2.491 318 N HA 0.484 5.214 4.740 -0.017 0.000 0.274 318 N C -0.724 174.793 175.510 0.012 0.000 1.023 318 N CA -0.513 52.572 53.050 0.059 0.000 0.902 318 N CB 1.519 40.106 38.487 0.166 0.000 1.267 318 N HN 0.309 nan 8.380 nan 0.000 0.503 319 G N 2.193 111.008 108.800 0.025 0.000 2.347 319 G HA2 0.263 4.213 3.960 -0.017 0.000 0.314 319 G HA3 0.263 4.213 3.960 -0.017 0.000 0.314 319 G C 0.153 175.104 174.900 0.085 0.000 1.126 319 G CA -0.499 44.563 45.100 -0.064 0.000 0.929 319 G HN 0.628 nan 8.290 nan 0.000 0.441 320 W N 1.839 123.044 121.300 -0.157 0.000 2.905 320 W HA 0.086 4.739 4.660 -0.013 0.000 0.251 320 W C 1.598 178.006 176.519 -0.185 0.000 1.305 320 W CA -0.061 57.201 57.345 -0.138 0.000 1.465 320 W CB -0.976 28.427 29.460 -0.096 0.000 1.122 320 W HN 0.908 nan 8.180 nan 0.000 0.659 321 S N -1.424 114.073 115.700 -0.338 0.000 3.524 321 S HA -0.278 4.181 4.470 -0.017 0.000 0.377 321 S C 0.595 174.952 174.600 -0.404 0.000 0.949 321 S CA 0.864 58.421 58.200 -1.071 0.000 1.264 321 S CB -2.202 60.575 63.200 -0.705 0.000 0.918 321 S HN 0.262 nan 8.310 nan 0.000 0.517 322 C N 0.348 119.480 119.300 -0.280 0.000 2.393 322 C HA 0.473 4.923 4.460 -0.017 0.000 0.332 322 C C 1.154 175.999 174.990 -0.242 0.000 1.423 322 C CA 0.015 58.756 59.018 -0.462 0.000 2.097 322 C CB -0.375 26.746 27.740 -1.032 0.000 2.274 322 C HN 0.862 nan 8.230 nan 0.000 0.570 323 I N 2.155 122.747 120.570 0.037 0.000 2.336 323 I HA 0.494 4.653 4.170 -0.017 0.000 0.292 323 I C -0.644 175.734 176.117 0.434 0.000 0.991 323 I CA -0.192 61.225 61.300 0.194 0.000 1.227 323 I CB 0.783 38.883 38.000 0.168 0.000 1.366 323 I HN 0.286 nan 8.210 nan 0.000 0.466 324 F N 4.298 124.378 119.950 0.217 0.000 2.626 324 F HA 0.886 5.402 4.527 -0.019 0.000 0.311 324 F C -0.456 175.411 175.800 0.112 0.000 1.088 324 F CA -1.321 56.729 58.000 0.082 0.000 0.949 324 F CB 0.865 39.718 39.000 -0.245 0.000 1.322 324 F HN 0.413 nan 8.300 nan 0.000 0.461 325 A N 2.540 125.573 122.820 0.354 0.000 2.388 325 A HA 0.590 4.900 4.320 -0.017 0.000 0.257 325 A C 0.188 177.951 177.584 0.298 0.000 1.095 325 A CA -0.689 51.504 52.037 0.260 0.000 0.791 325 A CB 0.273 19.409 19.000 0.228 0.000 1.029 325 A HN 0.838 nan 8.150 nan 0.000 0.489 326 R N 1.129 121.752 120.500 0.206 0.000 2.577 326 R HA 0.394 4.724 4.340 -0.017 0.000 0.269 326 R C 1.434 177.867 176.300 0.222 0.000 1.084 326 R CA 0.125 56.377 56.100 0.254 0.000 1.163 326 R CB 0.692 31.135 30.300 0.237 0.000 1.100 326 R HN 0.820 nan 8.270 nan 0.000 0.547 327 A N 1.505 124.461 122.820 0.227 0.000 1.940 327 A HA -0.220 4.090 4.320 -0.017 0.000 0.219 327 A C 2.133 179.810 177.584 0.155 0.000 1.176 327 A CA 2.126 54.260 52.037 0.163 0.000 0.631 327 A CB -0.751 18.331 19.000 0.137 0.000 0.814 327 A HN 0.832 nan 8.150 nan 0.000 0.446 328 A N -1.379 121.552 122.820 0.185 0.000 2.019 328 A HA -0.087 4.222 4.320 -0.017 0.000 0.219 328 A C 2.099 179.764 177.584 0.135 0.000 1.164 328 A CA 2.147 54.302 52.037 0.197 0.000 0.644 328 A CB -0.431 18.743 19.000 0.289 0.000 0.805 328 A HN 0.582 nan 8.150 nan 0.000 0.449 329 M N -0.431 119.234 119.600 0.109 0.000 2.123 329 M HA -0.017 4.453 4.480 -0.017 0.000 0.263 329 M C 1.843 178.190 176.300 0.078 0.000 1.069 329 M CA 1.637 56.969 55.300 0.053 0.000 1.133 329 M CB -0.473 32.169 32.600 0.069 0.000 1.356 329 M HN 0.085 nan 8.290 nan 0.000 0.415 330 V N 0.234 120.234 119.914 0.144 0.000 2.407 330 V HA -0.287 3.822 4.120 -0.017 0.000 0.248 330 V C 2.362 178.615 176.094 0.267 0.000 1.055 330 V CA 2.109 64.543 62.300 0.224 0.000 1.049 330 V CB -1.060 30.846 31.823 0.140 0.000 0.662 330 V HN 0.626 nan 8.190 nan 0.000 0.455 331 Q N -0.299 119.600 119.800 0.165 0.000 2.291 331 Q HA -0.199 4.131 4.340 -0.017 0.000 0.206 331 Q C 2.154 178.186 176.000 0.054 0.000 0.976 331 Q CA 0.974 56.862 55.803 0.142 0.000 0.875 331 Q CB 0.050 28.855 28.738 0.111 0.000 0.927 331 Q HN 0.473 nan 8.270 nan 0.000 0.450 332 K N -0.475 119.894 120.400 -0.053 0.000 2.209 332 K HA -0.133 4.177 4.320 -0.017 0.000 0.204 332 K C 1.296 177.629 176.600 -0.445 0.000 1.048 332 K CA 1.155 57.262 56.287 -0.299 0.000 0.940 332 K CB -0.032 32.179 32.500 -0.481 0.000 0.729 332 K HN 0.311 nan 8.250 nan 0.000 0.451 333 F N -1.453 118.467 119.950 -0.050 0.000 2.717 333 F HA 0.175 4.696 4.527 -0.009 0.000 0.295 333 F C 0.281 175.833 175.800 -0.414 0.000 1.117 333 F CA -0.227 57.644 58.000 -0.215 0.000 1.361 333 F CB 0.459 39.338 39.000 -0.200 0.000 1.112 333 F HN -0.218 nan 8.300 nan 0.000 0.594 334 F N 0.113 120.128 119.950 0.109 0.000 2.676 334 F HA 0.205 4.719 4.527 -0.022 0.000 0.371 334 F C 1.310 177.126 175.800 0.025 0.000 1.141 334 F CA -1.146 56.891 58.000 0.061 0.000 1.133 334 F CB 0.709 39.745 39.000 0.060 0.000 1.376 334 F HN -0.167 nan 8.300 nan 0.000 0.491 335 S N 0.434 116.200 115.700 0.111 0.000 2.392 335 S HA -0.235 4.224 4.470 -0.017 0.000 0.232 335 S C 0.837 175.490 174.600 0.089 0.000 1.041 335 S CA 1.331 59.571 58.200 0.066 0.000 1.026 335 S CB -0.247 62.964 63.200 0.019 0.000 0.845 335 S HN 0.514 nan 8.310 nan 0.000 0.465 336 N N 1.013 119.784 118.700 0.118 0.000 2.546 336 N HA 0.312 5.042 4.740 -0.017 0.000 0.238 336 N C 0.374 175.953 175.510 0.116 0.000 0.984 336 N CA -0.427 52.680 53.050 0.095 0.000 0.935 336 N CB 0.664 39.197 38.487 0.077 0.000 1.122 336 N HN 0.297 nan 8.380 nan 0.000 0.510 337 L N 2.017 123.287 121.223 0.079 0.000 2.551 337 L HA -0.098 4.232 4.340 -0.017 0.000 0.230 337 L C 1.364 178.220 176.870 -0.023 0.000 1.163 337 L CA 0.935 55.794 54.840 0.031 0.000 0.826 337 L CB -0.037 42.035 42.059 0.022 0.000 0.943 337 L HN 0.561 nan 8.230 nan 0.000 0.452 338 E N -0.490 119.713 120.200 0.005 0.000 2.435 338 E HA -0.113 4.227 4.350 -0.017 0.000 0.195 338 E C 1.066 177.658 176.600 -0.014 0.000 1.029 338 E CA 0.188 56.580 56.400 -0.014 0.000 0.865 338 E CB 0.221 29.923 29.700 0.003 0.000 0.833 338 E HN 0.438 nan 8.360 nan 0.000 0.510 339 D N 0.217 120.635 120.400 0.030 0.000 2.348 339 D HA -0.018 4.611 4.640 -0.017 0.000 0.211 339 D C 0.212 176.468 176.300 -0.075 0.000 0.998 339 D CA 0.259 54.313 54.000 0.090 0.000 0.873 339 D CB 0.497 41.463 40.800 0.277 0.000 0.925 339 D HN -0.042 nan 8.370 nan 0.000 0.524 340 V N 2.978 122.651 119.914 -0.401 0.000 2.585 340 V HA 0.046 4.155 4.120 -0.017 0.000 0.296 340 V C -2.027 173.822 176.094 -0.407 0.000 1.035 340 V CA -1.020 60.760 62.300 -0.868 0.000 1.084 340 V CB 0.556 31.947 31.823 -0.720 0.000 0.953 340 V HN -0.090 nan 8.190 nan 0.000 0.483 341 P HA 0.240 nan 4.420 nan 0.000 0.266 341 P C -0.432 176.773 177.300 -0.159 0.000 1.215 341 P CA 0.362 63.368 63.100 -0.157 0.000 0.763 341 P CB 0.283 31.930 31.700 -0.088 0.000 0.806 342 M N 2.789 122.319 119.600 -0.117 0.000 2.550 342 M HA 0.312 4.782 4.480 -0.017 0.000 0.292 342 M C -0.642 175.609 176.300 -0.083 0.000 1.221 342 M CA -1.146 54.086 55.300 -0.115 0.000 0.873 342 M CB 1.916 34.445 32.600 -0.118 0.000 1.727 342 M HN 0.107 nan 8.290 nan 0.000 0.459 343 L N 4.243 125.407 121.223 -0.099 0.000 2.367 343 L HA 0.425 4.755 4.340 -0.017 0.000 0.275 343 L C -2.178 174.630 176.870 -0.102 0.000 1.129 343 L CA -0.681 54.087 54.840 -0.120 0.000 0.839 343 L CB 0.299 42.276 42.059 -0.136 0.000 1.133 343 L HN 0.397 nan 8.230 nan 0.000 0.453 344 P HA 0.120 nan 4.420 nan 0.000 0.269 344 P C -0.105 177.158 177.300 -0.062 0.000 1.209 344 P CA 0.051 63.116 63.100 -0.060 0.000 0.776 344 P CB 0.798 32.477 31.700 -0.036 0.000 0.876 345 A N 2.515 125.307 122.820 -0.047 0.000 2.067 345 A HA -0.172 4.138 4.320 -0.017 0.000 0.219 345 A C 1.406 178.971 177.584 -0.032 0.000 1.158 345 A CA 1.814 53.826 52.037 -0.042 0.000 0.661 345 A CB -1.083 17.896 19.000 -0.035 0.000 0.801 345 A HN 0.687 nan 8.150 nan 0.000 0.452 346 D N -1.272 119.112 120.400 -0.026 0.000 2.340 346 D HA 0.145 4.775 4.640 -0.017 0.000 0.220 346 D C -0.014 176.279 176.300 -0.011 0.000 1.039 346 D CA 0.041 54.032 54.000 -0.015 0.000 0.866 346 D CB -0.191 40.604 40.800 -0.009 0.000 0.913 346 D HN 0.100 nan 8.370 nan 0.000 0.523 347 V N 1.948 121.845 119.914 -0.028 0.000 2.350 347 V HA 0.188 4.297 4.120 -0.017 0.000 0.276 347 V C 0.378 176.468 176.094 -0.006 0.000 1.028 347 V CA -0.988 61.296 62.300 -0.027 0.000 0.860 347 V CB 0.913 32.662 31.823 -0.124 0.000 0.990 347 V HN 0.249 nan 8.190 nan 0.000 0.453 348 E N 5.788 126.009 120.200 0.034 0.000 2.313 348 E HA 0.525 4.864 4.350 -0.017 0.000 0.272 348 E C -0.848 175.796 176.600 0.074 0.000 1.038 348 E CA -0.732 55.689 56.400 0.035 0.000 0.863 348 E CB 1.660 31.376 29.700 0.028 0.000 1.060 348 E HN 0.575 nan 8.360 nan 0.000 0.402 349 I N 3.267 123.838 120.570 0.002 0.000 2.312 349 I HA 0.192 4.351 4.170 -0.017 0.000 0.291 349 I C -1.961 174.104 176.117 -0.086 0.000 1.031 349 I CA -2.155 59.089 61.300 -0.093 0.000 1.293 349 I CB 0.587 38.486 38.000 -0.167 0.000 1.403 349 I HN 0.374 nan 8.210 nan 0.000 0.484 350 P HA 0.008 nan 4.420 nan 0.000 0.267 350 P C 0.889 178.149 177.300 -0.067 0.000 1.200 350 P CA -0.011 63.067 63.100 -0.037 0.000 0.772 350 P CB 0.524 32.227 31.700 0.004 0.000 0.855 351 T N -0.983 113.552 114.554 -0.032 0.000 3.088 351 T HA 0.045 4.384 4.350 -0.017 0.000 0.259 351 T C 0.470 175.156 174.700 -0.025 0.000 1.122 351 T CA 0.390 62.472 62.100 -0.030 0.000 1.095 351 T CB -0.291 68.568 68.868 -0.014 0.000 0.930 351 T HN 0.527 nan 8.240 nan 0.000 0.508 352 K N -0.726 119.663 120.400 -0.018 0.000 2.482 352 K HA 0.637 4.947 4.320 -0.017 0.000 0.257 352 K C 0.421 177.019 176.600 -0.004 0.000 0.969 352 K CA -0.903 55.379 56.287 -0.009 0.000 0.842 352 K CB 1.533 34.034 32.500 0.003 0.000 1.359 352 K HN 0.077 nan 8.250 nan 0.000 0.441 353 G N 0.780 109.581 108.800 0.002 0.000 2.141 353 G HA2 -0.192 3.758 3.960 -0.017 0.000 0.231 353 G HA3 -0.192 3.758 3.960 -0.017 0.000 0.231 353 G C -0.137 174.769 174.900 0.010 0.000 0.984 353 G CA 0.191 45.301 45.100 0.017 0.000 0.660 353 G HN 0.442 nan 8.290 nan 0.000 0.525 354 L N 0.525 121.736 121.223 -0.020 0.000 2.913 354 L HA 0.359 4.689 4.340 -0.017 0.000 0.283 354 L C 0.346 177.204 176.870 -0.020 0.000 1.336 354 L CA -0.489 54.329 54.840 -0.038 0.000 0.815 354 L CB 0.584 42.565 42.059 -0.131 0.000 1.188 354 L HN 0.027 nan 8.230 nan 0.000 0.551 355 D N -0.291 120.109 120.400 -0.001 0.000 2.355 355 D HA 0.040 4.670 4.640 -0.017 0.000 0.206 355 D C 1.071 177.378 176.300 0.012 0.000 1.010 355 D CA 0.647 54.649 54.000 0.004 0.000 0.875 355 D CB 1.038 41.842 40.800 0.006 0.000 0.966 355 D HN 0.404 nan 8.370 nan 0.000 0.512 356 T N -1.726 112.839 114.554 0.018 0.000 2.950 356 T HA 0.252 4.591 4.350 -0.017 0.000 0.288 356 T C 0.671 175.387 174.700 0.027 0.000 1.035 356 T CA -0.681 61.431 62.100 0.022 0.000 1.028 356 T CB 2.448 71.330 68.868 0.022 0.000 1.109 356 T HN -0.408 nan 8.240 nan 0.000 0.514 357 D N 0.144 120.558 120.400 0.024 0.000 2.117 357 D HA -0.079 4.551 4.640 -0.017 0.000 0.197 357 D C 1.841 178.160 176.300 0.032 0.000 0.987 357 D CA 1.362 55.374 54.000 0.021 0.000 0.829 357 D CB -0.099 40.706 40.800 0.008 0.000 0.961 357 D HN 0.832 nan 8.370 nan 0.000 0.460 358 E N 0.156 120.374 120.200 0.030 0.000 2.058 358 E HA -0.228 4.111 4.350 -0.017 0.000 0.194 358 E C 2.019 178.653 176.600 0.057 0.000 0.997 358 E CA 1.077 57.499 56.400 0.036 0.000 0.801 358 E CB 0.090 29.807 29.700 0.028 0.000 0.746 358 E HN 0.354 nan 8.360 nan 0.000 0.450 359 Q N -0.088 119.747 119.800 0.058 0.000 2.084 359 Q HA -0.160 4.169 4.340 -0.017 0.000 0.202 359 Q C 2.305 178.378 176.000 0.120 0.000 0.978 359 Q CA 1.380 57.232 55.803 0.081 0.000 0.844 359 Q CB -0.081 28.692 28.738 0.058 0.000 0.898 359 Q HN 0.389 nan 8.270 nan 0.000 0.426 360 I N 0.940 121.567 120.570 0.096 0.000 2.252 360 I HA -0.261 3.899 4.170 -0.017 0.000 0.245 360 I C 1.640 177.873 176.117 0.193 0.000 1.102 360 I CA 0.999 62.375 61.300 0.127 0.000 1.385 360 I CB -0.242 37.814 38.000 0.094 0.000 1.064 360 I HN 0.110 nan 8.210 nan 0.000 0.414 361 D N 1.179 121.661 120.400 0.138 0.000 2.097 361 D HA -0.156 4.473 4.640 -0.017 0.000 0.195 361 D C 2.307 178.689 176.300 0.137 0.000 0.989 361 D CA 1.674 55.752 54.000 0.131 0.000 0.827 361 D CB -0.298 40.545 40.800 0.072 0.000 0.966 361 D HN 0.336 nan 8.370 nan 0.000 0.456 362 A N 0.433 123.326 122.820 0.122 0.000 1.883 362 A HA -0.207 4.102 4.320 -0.017 0.000 0.217 362 A C 2.162 179.821 177.584 0.125 0.000 1.186 362 A CA 1.242 53.337 52.037 0.097 0.000 0.624 362 A CB -1.073 17.978 19.000 0.085 0.000 0.822 362 A HN 0.258 nan 8.150 nan 0.000 0.444 363 F N 1.098 121.085 119.950 0.062 0.000 2.134 363 F HA -0.165 4.349 4.527 -0.021 0.000 0.299 363 F C 1.833 177.722 175.800 0.149 0.000 1.097 363 F CA 2.065 60.127 58.000 0.104 0.000 1.264 363 F CB -0.136 38.931 39.000 0.112 0.000 1.001 363 F HN 0.240 nan 8.300 nan 0.000 0.479 364 D N 0.368 121.000 120.400 0.386 0.000 2.144 364 D HA -0.142 4.487 4.640 -0.017 0.000 0.199 364 D C 2.385 178.756 176.300 0.120 0.000 0.984 364 D CA 1.389 55.553 54.000 0.273 0.000 0.834 364 D CB -0.654 40.306 40.800 0.266 0.000 0.955 364 D HN 0.382 nan 8.370 nan 0.000 0.465 365 A N 1.039 123.904 122.820 0.075 0.000 1.902 365 A HA -0.222 4.088 4.320 -0.017 0.000 0.217 365 A C 2.113 179.653 177.584 -0.074 0.000 1.181 365 A CA 1.753 53.797 52.037 0.011 0.000 0.623 365 A CB -0.628 18.378 19.000 0.010 0.000 0.818 365 A HN 0.263 nan 8.150 nan 0.000 0.443 366 E N -0.877 119.222 120.200 -0.167 0.000 2.118 366 E HA -0.226 4.114 4.350 -0.017 0.000 0.195 366 E C 0.770 177.076 176.600 -0.490 0.000 0.992 366 E CA 1.170 57.352 56.400 -0.362 0.000 0.804 366 E CB -0.136 29.238 29.700 -0.543 0.000 0.741 366 E HN 0.774 nan 8.360 nan 0.000 0.458 367 H N -1.196 117.767 119.070 -0.178 0.000 2.507 367 H HA 0.188 4.733 4.556 -0.018 0.000 0.294 367 H C 0.710 175.993 175.328 -0.075 0.000 1.064 367 H CA 0.486 56.450 56.048 -0.140 0.000 1.138 367 H CB 0.666 30.327 29.762 -0.168 0.000 1.515 367 H HN 0.310 nan 8.280 nan 0.000 0.547 368 G N 2.565 111.367 108.800 0.005 0.000 2.390 368 G HA2 -0.266 3.683 3.960 -0.017 0.000 0.299 368 G HA3 -0.266 3.683 3.960 -0.017 0.000 0.299 368 G C 0.778 175.694 174.900 0.027 0.000 1.002 368 G CA 0.873 45.982 45.100 0.014 0.000 0.979 368 G HN 0.683 nan 8.290 nan 0.000 0.513 369 I N -3.372 117.226 120.570 0.046 0.000 3.491 369 I HA 0.474 4.634 4.170 -0.017 0.000 0.332 369 I C 0.675 176.825 176.117 0.055 0.000 1.565 369 I CA -1.032 60.276 61.300 0.014 0.000 1.050 369 I CB 0.166 38.145 38.000 -0.035 0.000 1.348 369 I HN -0.001 nan 8.210 nan 0.000 0.506 370 R N 0.454 121.021 120.500 0.112 0.000 2.560 370 R HA 0.355 4.685 4.340 -0.017 0.000 0.270 370 R C 1.106 177.514 176.300 0.180 0.000 1.074 370 R CA -0.175 56.041 56.100 0.193 0.000 1.140 370 R CB 0.906 31.284 30.300 0.130 0.000 1.073 370 R HN 0.103 nan 8.270 nan 0.000 0.527 371 T N 1.386 116.089 114.554 0.248 0.000 2.803 371 T HA -0.197 4.142 4.350 -0.017 0.000 0.269 371 T C 1.532 176.290 174.700 0.097 0.000 1.052 371 T CA 1.938 64.150 62.100 0.187 0.000 1.136 371 T CB -0.140 68.829 68.868 0.168 0.000 0.864 371 T HN 0.724 nan 8.240 nan 0.000 0.467 372 E N 1.182 121.427 120.200 0.075 0.000 2.204 372 E HA -0.170 4.170 4.350 -0.017 0.000 0.194 372 E C 1.356 177.983 176.600 0.046 0.000 0.989 372 E CA 1.294 57.721 56.400 0.045 0.000 0.824 372 E CB -0.172 29.547 29.700 0.031 0.000 0.756 372 E HN 0.387 nan 8.360 nan 0.000 0.477 373 D N 0.556 120.991 120.400 0.059 0.000 2.194 373 D HA -0.097 4.533 4.640 -0.017 0.000 0.204 373 D C 1.904 178.249 176.300 0.074 0.000 0.964 373 D CA 0.979 55.011 54.000 0.054 0.000 0.846 373 D CB -0.122 40.706 40.800 0.047 0.000 0.962 373 D HN 0.247 nan 8.370 nan 0.000 0.490 374 M N 0.836 120.486 119.600 0.083 0.000 2.086 374 M HA -0.075 4.395 4.480 -0.017 0.000 0.261 374 M C 1.906 178.293 176.300 0.145 0.000 1.067 374 M CA 1.290 56.664 55.300 0.124 0.000 1.116 374 M CB -0.355 32.300 32.600 0.090 0.000 1.348 374 M HN -0.108 nan 8.290 nan 0.000 0.407 375 I N -0.409 120.191 120.570 0.051 0.000 2.226 375 I HA -0.319 3.841 4.170 -0.017 0.000 0.245 375 I C 2.443 178.554 176.117 -0.009 0.000 1.100 375 I CA 1.467 62.757 61.300 -0.018 0.000 1.374 375 I CB -0.644 37.340 38.000 -0.026 0.000 1.057 375 I HN 0.388 nan 8.210 nan 0.000 0.413 376 K N 1.371 121.785 120.400 0.023 0.000 2.032 376 K HA -0.198 4.112 4.320 -0.017 0.000 0.209 376 K C 2.159 178.777 176.600 0.030 0.000 1.048 376 K CA 1.657 57.956 56.287 0.019 0.000 0.927 376 K CB -0.111 32.405 32.500 0.027 0.000 0.712 376 K HN 0.299 nan 8.250 nan 0.000 0.441 377 A N 0.511 123.389 122.820 0.097 0.000 2.014 377 A HA 0.032 4.341 4.320 -0.017 0.000 0.218 377 A C 2.139 179.744 177.584 0.035 0.000 1.163 377 A CA 1.458 53.592 52.037 0.162 0.000 0.652 377 A CB -0.437 18.756 19.000 0.321 0.000 0.808 377 A HN 0.456 nan 8.150 nan 0.000 0.449 378 A N -1.446 121.300 122.820 -0.123 0.000 2.123 378 A HA 0.385 4.695 4.320 -0.017 0.000 0.214 378 A C 1.888 179.291 177.584 -0.302 0.000 1.152 378 A CA 1.210 52.888 52.037 -0.600 0.000 0.728 378 A CB -0.980 17.680 19.000 -0.566 0.000 0.814 378 A HN 1.798 nan 8.150 nan 0.000 0.464 379 G N -0.732 107.977 108.800 -0.153 0.000 2.258 379 G HA2 -0.236 3.714 3.960 -0.017 0.000 0.274 379 G HA3 -0.236 3.714 3.960 -0.017 0.000 0.274 379 G C -0.211 174.633 174.900 -0.094 0.000 1.021 379 G CA 0.620 45.660 45.100 -0.101 0.000 0.798 379 G HN 0.650 nan 8.290 nan 0.000 0.507 380 D N -1.067 119.267 120.400 -0.111 0.000 2.970 380 D HA 0.347 4.977 4.640 -0.017 0.000 0.230 380 D C 0.449 176.662 176.300 -0.146 0.000 1.276 380 D CA -0.657 53.288 54.000 -0.091 0.000 0.910 380 D CB 1.112 41.925 40.800 0.020 0.000 1.590 380 D HN -0.129 nan 8.370 nan 0.000 0.551 381 D N 1.787 122.118 120.400 -0.116 0.000 2.309 381 D HA -0.051 4.578 4.640 -0.017 0.000 0.212 381 D C 1.525 177.736 176.300 -0.148 0.000 0.968 381 D CA 0.744 54.689 54.000 -0.092 0.000 0.882 381 D CB 0.283 41.069 40.800 -0.023 0.000 0.918 381 D HN 0.369 nan 8.370 nan 0.000 0.503 382 R N 0.262 120.583 120.500 -0.298 0.000 2.299 382 R HA 0.221 4.551 4.340 -0.017 0.000 0.197 382 R C 1.077 177.104 176.300 -0.455 0.000 0.971 382 R CA 0.235 56.120 56.100 -0.358 0.000 1.030 382 R CB 0.288 30.352 30.300 -0.392 0.000 0.932 382 R HN -0.060 nan 8.270 nan 0.000 0.477 383 A N 1.676 123.972 122.820 -0.874 0.000 2.900 383 A HA 0.078 4.388 4.320 -0.017 0.000 0.246 383 A C 0.379 177.750 177.584 -0.356 0.000 1.725 383 A CA 0.033 51.378 52.037 -1.154 0.000 1.400 383 A CB -0.809 17.662 19.000 -0.881 0.000 0.973 383 A HN 0.233 nan 8.150 nan 0.000 0.635 384 L N 1.152 122.311 121.223 -0.108 0.000 2.511 384 L HA 0.192 4.522 4.340 -0.017 0.000 0.239 384 L C -0.297 176.656 176.870 0.138 0.000 1.400 384 L CA 0.149 55.032 54.840 0.072 0.000 1.226 384 L CB -0.884 41.264 42.059 0.148 0.000 1.475 384 L HN 0.473 nan 8.230 nan 0.000 0.428 385 L N -0.153 121.126 121.223 0.095 0.000 2.303 385 L HA 0.548 4.878 4.340 -0.017 0.000 0.266 385 L C -0.969 176.027 176.870 0.209 0.000 1.011 385 L CA -1.072 53.859 54.840 0.150 0.000 0.818 385 L CB 1.737 43.853 42.059 0.095 0.000 1.326 385 L HN -0.000 nan 8.230 nan 0.000 0.435 386 Y N -0.032 120.295 120.300 0.045 0.000 2.354 386 Y HA 0.298 4.838 4.550 -0.018 0.000 0.330 386 Y C 0.185 176.081 175.900 -0.007 0.000 1.011 386 Y CA -0.878 57.239 58.100 0.028 0.000 1.099 386 Y CB 1.945 40.438 38.460 0.054 0.000 1.179 386 Y HN 0.537 nan 8.280 nan 0.000 0.442 387 S N 2.316 117.710 115.700 -0.510 0.000 2.650 387 S HA 0.397 4.857 4.470 -0.017 0.000 0.240 387 S C 0.745 174.960 174.600 -0.640 0.000 1.007 387 S CA 0.007 57.926 58.200 -0.467 0.000 0.984 387 S CB -0.076 62.963 63.200 -0.269 0.000 0.910 387 S HN 0.871 nan 8.310 nan 0.000 0.509 388 G N 1.340 109.357 108.800 -1.306 0.000 2.683 388 G HA2 0.345 4.295 3.960 -0.017 0.000 0.260 388 G HA3 0.345 4.295 3.960 -0.017 0.000 0.260 388 G C 1.008 175.662 174.900 -0.410 0.000 1.238 388 G CA -0.042 44.585 45.100 -0.788 0.000 0.934 388 G HN 0.856 nan 8.290 nan 0.000 0.534 389 V N -1.988 117.896 119.914 -0.051 0.000 3.461 389 V HA 0.275 4.385 4.120 -0.017 0.000 0.267 389 V C 1.454 177.566 176.094 0.030 0.000 1.186 389 V CA 0.553 62.824 62.300 -0.049 0.000 1.154 389 V CB -0.932 30.786 31.823 -0.175 0.000 0.802 389 V HN 0.771 nan 8.190 nan 0.000 0.474 390 G N 0.615 109.556 108.800 0.235 0.000 2.327 390 G HA2 0.435 4.385 3.960 -0.017 0.000 0.278 390 G HA3 0.435 4.385 3.960 -0.017 0.000 0.278 390 G C 1.103 176.138 174.900 0.224 0.000 1.145 390 G CA 0.458 45.697 45.100 0.232 0.000 1.097 390 G HN 1.600 nan 8.290 nan 0.000 0.430 391 G N 0.873 109.741 108.800 0.115 0.000 2.179 391 G HA2 0.359 4.309 3.960 -0.017 0.000 0.220 391 G HA3 0.359 4.309 3.960 -0.017 0.000 0.220 391 G C 0.894 175.839 174.900 0.075 0.000 0.990 391 G CA 0.565 45.739 45.100 0.123 0.000 0.646 391 G HN 2.746 nan 8.290 nan 0.000 0.517 392 G N -1.271 107.539 108.800 0.017 0.000 2.440 392 G HA2 0.370 4.320 3.960 -0.017 0.000 0.684 392 G HA3 0.370 4.320 3.960 -0.017 0.000 0.684 392 G C -0.378 174.480 174.900 -0.069 0.000 1.309 392 G CA 0.285 45.367 45.100 -0.030 0.000 0.931 392 G HN 1.086 nan 8.290 nan 0.000 0.612 393 R N 0.525 120.974 120.500 -0.085 0.000 2.442 393 R HA 0.461 4.791 4.340 -0.017 0.000 0.291 393 R C 0.443 176.662 176.300 -0.135 0.000 1.069 393 R CA 0.036 56.073 56.100 -0.105 0.000 1.022 393 R CB 0.269 30.516 30.300 -0.088 0.000 0.976 393 R HN 0.560 nan 8.270 nan 0.000 0.443 394 R N 2.998 123.400 120.500 -0.163 0.000 2.732 394 R HA 0.351 4.681 4.340 -0.017 0.000 0.278 394 R C -0.678 175.517 176.300 -0.174 0.000 0.976 394 R CA -0.927 55.051 56.100 -0.204 0.000 0.963 394 R CB 1.925 32.078 30.300 -0.245 0.000 1.150 394 R HN 0.631 nan 8.270 nan 0.000 0.478 395 K N 1.502 121.795 120.400 -0.179 0.000 2.340 395 K HA 0.375 4.684 4.320 -0.017 0.000 0.244 395 K C 0.342 176.878 176.600 -0.107 0.000 0.973 395 K CA -0.771 55.442 56.287 -0.123 0.000 0.828 395 K CB 1.746 34.191 32.500 -0.092 0.000 1.226 395 K HN 0.415 nan 8.250 nan 0.000 0.437 396 I N -0.374 120.159 120.570 -0.062 0.000 2.296 396 I HA -0.123 4.036 4.170 -0.017 0.000 0.242 396 I C 1.032 177.177 176.117 0.047 0.000 1.087 396 I CA 0.915 62.203 61.300 -0.021 0.000 1.393 396 I CB 0.164 38.146 38.000 -0.030 0.000 1.093 396 I HN 0.664 nan 8.210 nan 0.000 0.421 397 Q N 0.218 120.049 119.800 0.052 0.000 2.377 397 Q HA 0.362 4.692 4.340 -0.017 0.000 0.271 397 Q C -0.795 175.282 176.000 0.128 0.000 1.077 397 Q CA -0.407 55.466 55.803 0.117 0.000 0.820 397 Q CB 2.409 31.194 28.738 0.077 0.000 1.347 397 Q HN 0.020 nan 8.270 nan 0.000 0.444 398 T N 0.488 115.197 114.554 0.258 0.000 2.893 398 T HA 0.204 4.543 4.350 -0.017 0.000 0.291 398 T C 0.038 174.986 174.700 0.413 0.000 1.028 398 T CA -0.488 61.768 62.100 0.260 0.000 0.995 398 T CB 0.965 69.958 68.868 0.208 0.000 1.051 398 T HN 0.803 nan 8.240 nan 0.000 0.470 399 D N 1.848 122.422 120.400 0.290 0.000 2.348 399 D HA 0.258 4.888 4.640 -0.017 0.000 0.211 399 D C 0.329 176.942 176.300 0.522 0.000 0.998 399 D CA -0.140 54.041 54.000 0.302 0.000 0.873 399 D CB 0.286 41.166 40.800 0.134 0.000 0.925 399 D HN 0.566 nan 8.370 nan 0.000 0.524 400 A N 0.436 123.498 122.820 0.403 0.000 2.513 400 A HA 0.496 4.805 4.320 -0.017 0.000 0.296 400 A C -0.829 176.696 177.584 -0.098 0.000 1.052 400 A CA -0.782 51.346 52.037 0.153 0.000 0.714 400 A CB 0.896 19.951 19.000 0.092 0.000 1.279 400 A HN 0.119 nan 8.150 nan 0.000 0.397 401 I N 3.284 123.603 120.570 -0.419 0.000 2.357 401 I HA 0.080 4.239 4.170 -0.017 0.000 0.300 401 I C 1.368 177.379 176.117 -0.176 0.000 1.159 401 I CA 0.415 61.505 61.300 -0.350 0.000 1.339 401 I CB 0.480 38.166 38.000 -0.524 0.000 1.458 401 I HN 0.771 nan 8.210 nan 0.000 0.577 402 S N 3.146 118.768 115.700 -0.129 0.000 2.514 402 S HA 0.429 4.889 4.470 -0.017 0.000 0.223 402 S C 0.729 175.224 174.600 -0.176 0.000 1.046 402 S CA 0.141 58.270 58.200 -0.117 0.000 0.914 402 S CB 0.900 64.049 63.200 -0.085 0.000 0.807 402 S HN 0.621 nan 8.310 nan 0.000 0.497 403 G N 0.055 108.729 108.800 -0.210 0.000 2.550 403 G HA2 0.442 4.391 3.960 -0.017 0.000 0.293 403 G HA3 0.442 4.391 3.960 -0.017 0.000 0.293 403 G C -0.299 174.419 174.900 -0.302 0.000 1.402 403 G CA -0.456 44.463 45.100 -0.301 0.000 0.784 403 G HN 0.016 nan 8.290 nan 0.000 0.482 404 F N 1.060 120.747 119.950 -0.438 0.000 2.154 404 F HA -0.094 4.420 4.527 -0.020 0.000 0.301 404 F C 2.795 178.206 175.800 -0.649 0.000 1.087 404 F CA 2.681 60.448 58.000 -0.388 0.000 1.274 404 F CB -0.051 38.831 39.000 -0.196 0.000 1.009 404 F HN 0.443 nan 8.300 nan 0.000 0.485 405 T N -3.325 110.905 114.554 -0.540 0.000 3.252 405 T HA 0.002 4.342 4.350 -0.017 0.000 0.250 405 T C 1.068 175.404 174.700 -0.607 0.000 1.123 405 T CA 0.541 62.295 62.100 -0.577 0.000 1.006 405 T CB -0.555 68.155 68.868 -0.262 0.000 0.992 405 T HN 0.106 nan 8.240 nan 0.000 0.547 406 D N 1.542 121.460 120.400 -0.803 0.000 2.363 406 D HA 0.275 4.905 4.640 -0.017 0.000 0.226 406 D C 0.955 176.953 176.300 -0.504 0.000 1.020 406 D CA 0.357 54.031 54.000 -0.543 0.000 0.892 406 D CB 0.107 40.692 40.800 -0.359 0.000 0.900 406 D HN 0.693 nan 8.370 nan 0.000 0.531 407 G N -0.891 107.427 108.800 -0.803 0.000 2.660 407 G HA2 0.475 4.425 3.960 -0.017 0.000 0.290 407 G HA3 0.475 4.425 3.960 -0.017 0.000 0.290 407 G C -0.936 173.792 174.900 -0.287 0.000 1.432 407 G CA -0.827 44.099 45.100 -0.289 0.000 0.807 407 G HN 0.020 nan 8.290 nan 0.000 0.485 408 L N 0.804 121.987 121.223 -0.068 0.000 2.467 408 L HA 0.280 4.610 4.340 -0.017 0.000 0.270 408 L C 0.875 177.744 176.870 -0.001 0.000 1.205 408 L CA -0.175 54.626 54.840 -0.064 0.000 0.828 408 L CB 0.911 42.968 42.059 -0.003 0.000 1.101 408 L HN 0.384 nan 8.230 nan 0.000 0.479 409 S N 2.147 117.859 115.700 0.020 0.000 2.586 409 S HA 0.490 4.950 4.470 -0.017 0.000 0.274 409 S C -0.106 174.641 174.600 0.245 0.000 1.281 409 S CA -0.483 57.800 58.200 0.138 0.000 1.035 409 S CB 0.921 64.272 63.200 0.252 0.000 0.962 409 S HN 0.309 nan 8.310 nan 0.000 0.512 410 I N 2.851 123.601 120.570 0.300 0.000 2.328 410 I HA 0.206 4.365 4.170 -0.017 0.000 0.287 410 I C 0.441 176.732 176.117 0.290 0.000 1.012 410 I CA -0.448 61.049 61.300 0.328 0.000 1.195 410 I CB 1.269 39.512 38.000 0.404 0.000 1.350 410 I HN 0.461 nan 8.210 nan 0.000 0.464 411 V N 2.406 122.464 119.914 0.240 0.000 3.099 411 V HA 0.199 4.309 4.120 -0.017 0.000 0.356 411 V C 1.526 177.711 176.094 0.151 0.000 1.364 411 V CA -0.249 62.161 62.300 0.183 0.000 1.229 411 V CB -0.185 31.711 31.823 0.121 0.000 1.227 411 V HN 0.816 nan 8.190 nan 0.000 0.493 412 K N 0.649 121.126 120.400 0.129 0.000 2.057 412 K HA -0.086 4.224 4.320 -0.017 0.000 0.207 412 K C 0.213 176.708 176.600 -0.176 0.000 1.049 412 K CA 1.295 57.523 56.287 -0.097 0.000 0.931 412 K CB 0.006 32.272 32.500 -0.390 0.000 0.714 412 K HN 0.625 nan 8.250 nan 0.000 0.440 413 W N 1.831 123.132 121.300 0.001 0.000 2.351 413 W HA 0.294 4.945 4.660 -0.014 0.000 0.311 413 W C -0.507 176.058 176.519 0.077 0.000 1.168 413 W CA -0.542 56.837 57.345 0.057 0.000 1.200 413 W CB 1.031 30.503 29.460 0.021 0.000 1.221 413 W HN 0.070 nan 8.180 nan 0.000 0.519 414 Q N 1.333 121.320 119.800 0.311 0.000 2.421 414 Q HA 0.211 4.541 4.340 -0.017 0.000 0.280 414 Q C -0.598 175.513 176.000 0.185 0.000 1.085 414 Q CA -0.964 54.989 55.803 0.250 0.000 0.807 414 Q CB 2.546 31.452 28.738 0.281 0.000 1.405 414 Q HN 0.554 nan 8.270 nan 0.000 0.419 415 N N 1.290 120.028 118.700 0.063 0.000 2.839 415 N HA 0.203 4.933 4.740 -0.017 0.000 0.314 415 N C -1.622 173.724 175.510 -0.273 0.000 1.449 415 N CA 0.094 53.096 53.050 -0.081 0.000 1.050 415 N CB 0.429 38.825 38.487 -0.152 0.000 1.364 415 N HN 0.393 nan 8.380 nan 0.000 0.512 416 Y N -0.278 120.047 120.300 0.042 0.000 2.477 416 Y HA 0.424 4.981 4.550 0.011 0.000 0.347 416 Y C -0.028 175.886 175.900 0.023 0.000 0.981 416 Y CA -0.921 57.194 58.100 0.026 0.000 1.033 416 Y CB 1.370 39.841 38.460 0.019 0.000 1.245 416 Y HN -0.049 nan 8.280 nan 0.000 0.455 417 R N 0.263 120.861 120.500 0.162 0.000 2.457 417 R HA 0.252 4.582 4.340 -0.017 0.000 0.284 417 R C 1.025 177.373 176.300 0.080 0.000 1.024 417 R CA 0.124 56.277 56.100 0.089 0.000 1.025 417 R CB 1.150 31.481 30.300 0.053 0.000 1.063 417 R HN 0.877 nan 8.270 nan 0.000 0.493 418 S N 0.345 116.070 115.700 0.042 0.000 2.447 418 S HA -0.142 4.318 4.470 -0.017 0.000 0.233 418 S C 1.010 175.620 174.600 0.016 0.000 1.006 418 S CA 1.340 59.554 58.200 0.023 0.000 0.957 418 S CB -0.148 63.052 63.200 0.001 0.000 0.773 418 S HN 0.769 nan 8.310 nan 0.000 0.507 419 D N 0.033 120.442 120.400 0.015 0.000 2.339 419 D HA 0.291 4.920 4.640 -0.017 0.000 0.217 419 D C 1.441 177.752 176.300 0.019 0.000 1.050 419 D CA 0.492 54.498 54.000 0.009 0.000 0.856 419 D CB -0.679 40.121 40.800 -0.001 0.000 0.922 419 D HN 0.524 nan 8.370 nan 0.000 0.518 420 G N 0.127 108.949 108.800 0.036 0.000 2.189 420 G HA2 -0.365 3.584 3.960 -0.017 0.000 0.267 420 G HA3 -0.365 3.584 3.960 -0.017 0.000 0.267 420 G C 0.328 175.258 174.900 0.050 0.000 0.975 420 G CA 0.469 45.598 45.100 0.048 0.000 0.644 420 G HN 0.488 nan 8.290 nan 0.000 0.537 421 K N 0.842 121.264 120.400 0.037 0.000 2.180 421 K HA 0.413 4.723 4.320 -0.017 0.000 0.251 421 K C -2.179 174.440 176.600 0.032 0.000 1.014 421 K CA -1.486 54.818 56.287 0.027 0.000 0.913 421 K CB 0.285 32.793 32.500 0.014 0.000 1.008 421 K HN 0.044 nan 8.250 nan 0.000 0.490 422 P HA -0.046 nan 4.420 nan 0.000 0.269 422 P C -0.780 176.522 177.300 0.003 0.000 1.209 422 P CA -0.367 62.740 63.100 0.011 0.000 0.776 422 P CB 0.558 32.261 31.700 0.004 0.000 0.876 423 V N -0.386 119.521 119.914 -0.012 0.000 2.973 423 V HA 0.358 4.468 4.120 -0.017 0.000 0.314 423 V C 1.468 177.565 176.094 0.006 0.000 1.066 423 V CA 0.212 62.506 62.300 -0.010 0.000 1.021 423 V CB 1.087 32.886 31.823 -0.041 0.000 1.076 423 V HN 0.618 nan 8.190 nan 0.000 0.462 424 S N -0.003 115.716 115.700 0.031 0.000 2.423 424 S HA -0.084 4.375 4.470 -0.017 0.000 0.231 424 S C 0.756 175.422 174.600 0.110 0.000 1.014 424 S CA 1.055 59.289 58.200 0.056 0.000 0.965 424 S CB -0.583 62.651 63.200 0.056 0.000 0.785 424 S HN 1.068 nan 8.310 nan 0.000 0.495 425 H N -1.240 117.832 119.070 0.002 0.000 2.895 425 H HA 0.622 5.167 4.556 -0.018 0.000 0.373 425 H C 0.631 175.958 175.328 -0.002 0.000 1.174 425 H CA 0.042 56.103 56.048 0.022 0.000 1.144 425 H CB 1.999 31.806 29.762 0.076 0.000 1.793 425 H HN 0.116 nan 8.280 nan 0.000 0.551 426 A N 2.309 124.829 122.820 -0.500 0.000 2.016 426 A HA -0.027 4.282 4.320 -0.017 0.000 0.217 426 A C 1.452 178.986 177.584 -0.083 0.000 1.162 426 A CA 1.776 53.657 52.037 -0.260 0.000 0.662 426 A CB -0.099 18.731 19.000 -0.283 0.000 0.812 426 A HN 0.699 nan 8.150 nan 0.000 0.450 427 T N -2.004 112.660 114.554 0.183 0.000 3.111 427 T HA 0.219 4.559 4.350 -0.017 0.000 0.236 427 T C 0.003 174.698 174.700 -0.009 0.000 0.984 427 T CA 0.202 62.364 62.100 0.103 0.000 1.195 427 T CB -0.232 68.666 68.868 0.049 0.000 0.929 427 T HN 0.287 nan 8.240 nan 0.000 0.431 428 Y N 3.386 123.806 120.300 0.199 0.000 2.319 428 Y HA 0.329 4.869 4.550 -0.017 0.000 0.328 428 Y C -2.161 173.734 175.900 -0.008 0.000 1.133 428 Y CA -2.643 55.436 58.100 -0.034 0.000 1.265 428 Y CB 0.264 38.588 38.460 -0.226 0.000 1.218 428 Y HN 0.099 nan 8.280 nan 0.000 0.508 429 P HA 0.090 nan 4.420 nan 0.000 0.281 429 P C -0.544 176.784 177.300 0.048 0.000 1.249 429 P CA -0.284 62.839 63.100 0.039 0.000 0.810 429 P CB 1.689 33.391 31.700 0.004 0.000 1.008 430 D N -0.761 119.664 120.400 0.040 0.000 2.346 430 D HA -0.004 4.625 4.640 -0.017 0.000 0.206 430 D C 0.256 176.591 176.300 0.058 0.000 1.001 430 D CA 0.879 54.903 54.000 0.041 0.000 0.871 430 D CB -0.524 40.296 40.800 0.033 0.000 0.943 430 D HN 0.312 nan 8.370 nan 0.000 0.518 431 T N 2.494 117.095 114.554 0.078 0.000 2.866 431 T HA -0.006 4.334 4.350 -0.017 0.000 0.293 431 T C 0.135 174.919 174.700 0.141 0.000 1.005 431 T CA 0.134 62.314 62.100 0.133 0.000 1.162 431 T CB 0.557 69.550 68.868 0.208 0.000 0.968 431 T HN -0.060 nan 8.240 nan 0.000 0.530 432 D N 1.807 122.305 120.400 0.163 0.000 2.354 432 D HA 0.352 4.981 4.640 -0.017 0.000 0.247 432 D C 0.434 176.881 176.300 0.245 0.000 1.138 432 D CA -0.505 53.590 54.000 0.157 0.000 0.958 432 D CB 0.804 41.716 40.800 0.186 0.000 1.144 432 D HN 0.406 nan 8.370 nan 0.000 0.458 433 I N 2.885 123.558 120.570 0.173 0.000 2.306 433 I HA 0.164 4.323 4.170 -0.017 0.000 0.288 433 I C -1.991 174.322 176.117 0.326 0.000 1.036 433 I CA -1.795 59.666 61.300 0.270 0.000 1.221 433 I CB 1.501 39.426 38.000 -0.126 0.000 1.385 433 I HN -0.018 nan 8.210 nan 0.000 0.472 434 P HA 0.009 nan 4.420 nan 0.000 0.244 434 P C 0.766 178.341 177.300 0.458 0.000 1.769 434 P CA -0.236 63.055 63.100 0.319 0.000 1.102 434 P CB 0.761 32.559 31.700 0.162 0.000 1.937 435 L N 2.796 124.295 121.223 0.460 0.000 2.043 435 L HA -0.024 4.306 4.340 -0.017 0.000 0.212 435 L C 0.383 177.720 176.870 0.778 0.000 1.075 435 L CA 1.978 57.189 54.840 0.618 0.000 0.752 435 L CB -0.643 41.743 42.059 0.545 0.000 0.891 435 L HN 0.041 nan 8.230 nan 0.000 0.432 436 F N -0.029 120.072 119.950 0.253 0.000 2.467 436 F HA 0.581 5.097 4.527 -0.018 0.000 0.336 436 F C 0.249 176.148 175.800 0.166 0.000 1.123 436 F CA -0.878 57.238 58.000 0.194 0.000 0.964 436 F CB 1.145 40.213 39.000 0.114 0.000 1.136 436 F HN -0.133 nan 8.300 nan 0.000 0.447 437 R N 2.551 123.260 120.500 0.348 0.000 2.795 437 R HA 0.401 4.730 4.340 -0.017 0.000 0.275 437 R C 0.500 176.937 176.300 0.228 0.000 0.981 437 R CA -1.024 55.232 56.100 0.261 0.000 0.917 437 R CB 2.140 32.619 30.300 0.298 0.000 1.202 437 R HN 0.550 nan 8.270 nan 0.000 0.469 438 L N 2.370 123.692 121.223 0.166 0.000 2.187 438 L HA -0.087 4.243 4.340 -0.017 0.000 0.213 438 L C 1.915 178.984 176.870 0.332 0.000 1.100 438 L CA 2.213 57.175 54.840 0.203 0.000 0.765 438 L CB -0.498 41.707 42.059 0.243 0.000 0.904 438 L HN 0.907 nan 8.230 nan 0.000 0.437 439 A N -0.687 122.351 122.820 0.363 0.000 1.978 439 A HA -0.297 4.012 4.320 -0.017 0.000 0.220 439 A C 2.315 180.213 177.584 0.523 0.000 1.170 439 A CA 1.804 54.092 52.037 0.418 0.000 0.636 439 A CB -0.726 18.408 19.000 0.223 0.000 0.810 439 A HN 0.665 nan 8.150 nan 0.000 0.448 440 E N -0.125 120.434 120.200 0.598 0.000 2.204 440 E HA -0.111 4.229 4.350 -0.017 0.000 0.195 440 E C 2.001 178.715 176.600 0.190 0.000 0.990 440 E CA 0.923 57.510 56.400 0.312 0.000 0.821 440 E CB -0.239 29.508 29.700 0.078 0.000 0.750 440 E HN 0.578 nan 8.360 nan 0.000 0.477 441 A N 0.065 122.982 122.820 0.162 0.000 1.898 441 A HA -0.148 4.161 4.320 -0.017 0.000 0.216 441 A C 1.778 179.359 177.584 -0.004 0.000 1.181 441 A CA 1.157 53.225 52.037 0.052 0.000 0.620 441 A CB -0.768 18.211 19.000 -0.035 0.000 0.819 441 A HN 0.391 nan 8.150 nan 0.000 0.442 442 Y N -0.943 119.401 120.300 0.072 0.000 2.163 442 Y HA -0.133 4.407 4.550 -0.016 0.000 0.288 442 Y C 2.259 178.133 175.900 -0.043 0.000 1.136 442 Y CA 1.315 59.431 58.100 0.026 0.000 1.147 442 Y CB -0.320 38.153 38.460 0.022 0.000 0.987 442 Y HN 0.230 nan 8.280 nan 0.000 0.509 443 L N -0.601 120.628 121.223 0.010 0.000 2.093 443 L HA -0.165 4.165 4.340 -0.017 0.000 0.208 443 L C 2.265 179.063 176.870 -0.119 0.000 1.085 443 L CA 1.942 56.569 54.840 -0.354 0.000 0.755 443 L CB -1.373 40.028 42.059 -1.097 0.000 0.904 443 L HN 0.189 nan 8.230 nan 0.000 0.435 444 T N -1.115 113.507 114.554 0.113 0.000 2.746 444 T HA -0.214 4.125 4.350 -0.017 0.000 0.267 444 T C 2.070 176.907 174.700 0.229 0.000 1.039 444 T CA 1.458 63.755 62.100 0.328 0.000 1.142 444 T CB -0.094 68.955 68.868 0.301 0.000 0.866 444 T HN 0.238 nan 8.240 nan 0.000 0.444 445 R N 0.591 121.174 120.500 0.137 0.000 2.090 445 R HA 0.070 4.400 4.340 -0.017 0.000 0.228 445 R C 2.578 178.944 176.300 0.110 0.000 1.110 445 R CA 1.089 57.254 56.100 0.107 0.000 0.973 445 R CB -0.336 29.987 30.300 0.038 0.000 0.869 445 R HN 0.358 nan 8.270 nan 0.000 0.440 446 A N 0.927 123.806 122.820 0.098 0.000 1.877 446 A HA -0.228 4.081 4.320 -0.017 0.000 0.216 446 A C 2.015 179.674 177.584 0.126 0.000 1.186 446 A CA 1.691 53.781 52.037 0.087 0.000 0.620 446 A CB -0.598 18.418 19.000 0.027 0.000 0.822 446 A HN 0.564 nan 8.150 nan 0.000 0.443 447 E N -0.174 120.123 120.200 0.162 0.000 2.051 447 E HA -0.110 4.229 4.350 -0.017 0.000 0.192 447 E C 2.166 178.830 176.600 0.106 0.000 0.991 447 E CA 1.068 57.600 56.400 0.219 0.000 0.799 447 E CB -0.291 29.652 29.700 0.405 0.000 0.748 447 E HN 0.503 nan 8.360 nan 0.000 0.449 448 A N 1.269 124.158 122.820 0.116 0.000 1.883 448 A HA -0.199 4.111 4.320 -0.017 0.000 0.217 448 A C 2.213 179.807 177.584 0.017 0.000 1.186 448 A CA 1.578 53.653 52.037 0.063 0.000 0.624 448 A CB -0.745 18.407 19.000 0.253 0.000 0.822 448 A HN 0.370 nan 8.150 nan 0.000 0.444 449 I N -1.876 118.740 120.570 0.077 0.000 2.142 449 I HA -0.250 3.909 4.170 -0.017 0.000 0.240 449 I C 2.369 178.514 176.117 0.046 0.000 1.078 449 I CA 1.816 63.152 61.300 0.061 0.000 1.343 449 I CB -0.403 37.644 38.000 0.079 0.000 1.046 449 I HN 0.484 nan 8.210 nan 0.000 0.405 450 F N 2.192 122.111 119.950 -0.052 0.000 2.043 450 F HA -0.278 4.239 4.527 -0.016 0.000 0.297 450 F C 2.643 178.375 175.800 -0.112 0.000 1.121 450 F CA 1.797 59.761 58.000 -0.061 0.000 1.199 450 F CB -0.444 38.532 39.000 -0.039 0.000 0.968 450 F HN -0.127 nan 8.300 nan 0.000 0.478 451 R N -0.118 120.214 120.500 -0.280 0.000 2.293 451 R HA -0.140 4.190 4.340 -0.017 0.000 0.219 451 R C 1.855 177.954 176.300 -0.334 0.000 1.091 451 R CA 1.230 57.043 56.100 -0.477 0.000 1.004 451 R CB -0.415 29.436 30.300 -0.747 0.000 0.865 451 R HN 0.552 nan 8.270 nan 0.000 0.469 452 Q N -0.859 118.812 119.800 -0.216 0.000 2.360 452 Q HA 0.098 4.427 4.340 -0.017 0.000 0.202 452 Q C 0.645 176.571 176.000 -0.123 0.000 0.915 452 Q CA 0.396 56.140 55.803 -0.099 0.000 0.943 452 Q CB 1.139 29.866 28.738 -0.018 0.000 1.064 452 Q HN 0.521 nan 8.270 nan 0.000 0.511 453 G N 0.110 108.781 108.800 -0.215 0.000 2.141 453 G HA2 -0.214 3.735 3.960 -0.017 0.000 0.242 453 G HA3 -0.214 3.735 3.960 -0.017 0.000 0.242 453 G C 0.282 175.118 174.900 -0.106 0.000 0.982 453 G CA -0.201 44.786 45.100 -0.190 0.000 0.662 453 G HN 0.506 nan 8.290 nan 0.000 0.527 454 G N -0.744 108.016 108.800 -0.066 0.000 2.568 454 G HA2 0.528 4.478 3.960 -0.017 0.000 0.293 454 G HA3 0.528 4.478 3.960 -0.017 0.000 0.293 454 G C -0.754 174.171 174.900 0.041 0.000 1.347 454 G CA 0.248 45.344 45.100 -0.006 0.000 1.039 454 G HN 0.362 nan 8.290 nan 0.000 0.523 455 D N -0.768 119.663 120.400 0.052 0.000 2.373 455 D HA 0.501 5.130 4.640 -0.017 0.000 0.227 455 D C 0.640 176.990 176.300 0.083 0.000 1.091 455 D CA -0.268 53.776 54.000 0.074 0.000 0.840 455 D CB 1.127 41.956 40.800 0.048 0.000 1.060 455 D HN 0.357 nan 8.370 nan 0.000 0.502 456 A N 2.927 125.815 122.820 0.113 0.000 2.460 456 A HA 0.104 4.413 4.320 -0.017 0.000 0.258 456 A C 1.726 179.341 177.584 0.052 0.000 1.300 456 A CA 0.295 52.387 52.037 0.093 0.000 0.913 456 A CB -0.473 18.601 19.000 0.123 0.000 1.031 456 A HN 0.614 nan 8.150 nan 0.000 0.512 457 T N -3.303 111.276 114.554 0.042 0.000 2.881 457 T HA -0.041 4.298 4.350 -0.017 0.000 0.270 457 T C 1.836 176.544 174.700 0.014 0.000 1.068 457 T CA 1.533 63.642 62.100 0.015 0.000 1.131 457 T CB -0.446 68.430 68.868 0.014 0.000 0.871 457 T HN 0.331 nan 8.240 nan 0.000 0.479 458 G N 1.833 110.653 108.800 0.033 0.000 2.453 458 G HA2 -0.182 3.768 3.960 -0.017 0.000 0.215 458 G HA3 -0.182 3.768 3.960 -0.017 0.000 0.215 458 G C 1.361 176.292 174.900 0.053 0.000 1.201 458 G CA 0.904 46.028 45.100 0.041 0.000 0.784 458 G HN 0.451 nan 8.290 nan 0.000 0.545 459 D N 0.603 121.062 120.400 0.098 0.000 2.144 459 D HA -0.087 4.543 4.640 -0.017 0.000 0.199 459 D C 2.559 178.887 176.300 0.048 0.000 0.984 459 D CA 0.422 54.527 54.000 0.174 0.000 0.834 459 D CB -0.047 40.891 40.800 0.230 0.000 0.955 459 D HN 0.175 nan 8.370 nan 0.000 0.465 460 I N 1.529 122.099 120.570 0.000 0.000 2.202 460 I HA -0.184 3.975 4.170 -0.017 0.000 0.242 460 I C 1.813 177.883 176.117 -0.078 0.000 1.091 460 I CA 0.960 62.225 61.300 -0.058 0.000 1.368 460 I CB -0.929 37.029 38.000 -0.069 0.000 1.058 460 I HN 0.004 nan 8.210 nan 0.000 0.410 461 N N 0.666 119.330 118.700 -0.061 0.000 2.459 461 N HA -0.174 4.556 4.740 -0.017 0.000 0.181 461 N C 1.739 177.191 175.510 -0.097 0.000 1.046 461 N CA 0.583 53.592 53.050 -0.069 0.000 0.904 461 N CB -0.020 38.440 38.487 -0.045 0.000 0.964 461 N HN 0.364 nan 8.380 nan 0.000 0.444 462 E N 0.950 121.068 120.200 -0.136 0.000 2.106 462 E HA 0.014 4.354 4.350 -0.017 0.000 0.192 462 E C 1.899 178.337 176.600 -0.269 0.000 0.984 462 E CA 0.691 56.948 56.400 -0.238 0.000 0.806 462 E CB -0.053 29.390 29.700 -0.429 0.000 0.750 462 E HN 0.307 nan 8.360 nan 0.000 0.458 463 L N -0.451 120.632 121.223 -0.233 0.000 2.162 463 L HA 0.040 4.369 4.340 -0.017 0.000 0.205 463 L C 2.494 179.295 176.870 -0.115 0.000 1.086 463 L CA 0.715 55.455 54.840 -0.168 0.000 0.778 463 L CB -0.252 41.731 42.059 -0.126 0.000 0.928 463 L HN 0.024 nan 8.230 nan 0.000 0.446 464 R N 0.329 120.764 120.500 -0.107 0.000 2.092 464 R HA -0.124 4.205 4.340 -0.017 0.000 0.231 464 R C 2.242 178.497 176.300 -0.075 0.000 1.119 464 R CA 1.048 57.095 56.100 -0.088 0.000 0.970 464 R CB -0.135 30.116 30.300 -0.081 0.000 0.864 464 R HN 0.315 nan 8.270 nan 0.000 0.440 465 K N 0.266 120.619 120.400 -0.077 0.000 2.057 465 K HA -0.094 4.215 4.320 -0.017 0.000 0.206 465 K C 2.231 178.799 176.600 -0.052 0.000 1.050 465 K CA 0.734 56.985 56.287 -0.060 0.000 0.935 465 K CB -0.098 32.366 32.500 -0.061 0.000 0.715 465 K HN -0.008 nan 8.250 nan 0.000 0.439 466 R N 1.226 121.688 120.500 -0.062 0.000 2.105 466 R HA -0.102 4.227 4.340 -0.017 0.000 0.239 466 R C 1.603 177.897 176.300 -0.010 0.000 1.135 466 R CA 1.805 57.886 56.100 -0.033 0.000 0.967 466 R CB -0.305 29.975 30.300 -0.033 0.000 0.861 466 R HN 0.175 nan 8.270 nan 0.000 0.442 467 A N 0.855 123.652 122.820 -0.037 0.000 2.238 467 A HA 0.044 4.354 4.320 -0.017 0.000 0.208 467 A C 0.124 177.680 177.584 -0.047 0.000 1.177 467 A CA 0.217 52.220 52.037 -0.056 0.000 0.804 467 A CB -0.203 18.719 19.000 -0.130 0.000 0.823 467 A HN 0.569 nan 8.150 nan 0.000 0.482 468 N N -1.078 117.600 118.700 -0.037 0.000 2.740 468 N HA -0.155 4.574 4.740 -0.017 0.000 0.248 468 N C -0.383 175.102 175.510 -0.042 0.000 1.062 468 N CA 0.899 53.929 53.050 -0.034 0.000 0.704 468 N CB -2.236 36.237 38.487 -0.023 0.000 0.968 468 N HN 0.507 nan 8.380 nan 0.000 0.547 469 C N 0.044 119.314 119.300 -0.050 0.000 2.653 469 C HA 0.102 4.552 4.460 -0.017 0.000 0.421 469 C C 2.401 177.362 174.990 -0.048 0.000 1.334 469 C CA -0.214 58.773 59.018 -0.053 0.000 1.885 469 C CB 0.445 28.150 27.740 -0.058 0.000 2.645 469 C HN 0.454 nan 8.230 nan 0.000 0.601 470 T N 1.269 115.793 114.554 -0.051 0.000 2.896 470 T HA -0.075 4.264 4.350 -0.017 0.000 0.263 470 T C 0.984 175.658 174.700 -0.043 0.000 1.050 470 T CA 1.026 63.099 62.100 -0.044 0.000 1.140 470 T CB -0.017 68.824 68.868 -0.045 0.000 0.877 470 T HN 0.662 nan 8.240 nan 0.000 0.457 471 R N 1.757 122.226 120.500 -0.052 0.000 2.265 471 R HA 0.259 4.588 4.340 -0.017 0.000 0.319 471 R C -0.830 175.439 176.300 -0.052 0.000 1.006 471 R CA -0.475 55.594 56.100 -0.051 0.000 0.880 471 R CB 0.408 30.672 30.300 -0.060 0.000 1.077 471 R HN -0.099 nan 8.270 nan 0.000 0.454 472 K N 3.208 123.582 120.400 -0.044 0.000 2.164 472 K HA 0.266 4.576 4.320 -0.017 0.000 0.258 472 K C -0.758 175.816 176.600 -0.042 0.000 0.951 472 K CA -0.841 55.420 56.287 -0.043 0.000 0.844 472 K CB 2.225 34.704 32.500 -0.034 0.000 1.099 472 K HN 0.365 nan 8.250 nan 0.000 0.435 473 V N 4.383 124.269 119.914 -0.047 0.000 2.470 473 V HA -0.005 4.105 4.120 -0.017 0.000 0.276 473 V C 1.384 177.461 176.094 -0.028 0.000 1.040 473 V CA 0.080 62.353 62.300 -0.045 0.000 1.008 473 V CB 0.937 32.725 31.823 -0.057 0.000 0.990 473 V HN 0.589 nan 8.190 nan 0.000 0.477 474 Q N 2.049 121.836 119.800 -0.022 0.000 2.259 474 Q HA 0.095 4.425 4.340 -0.017 0.000 0.201 474 Q C 1.013 177.014 176.000 0.000 0.000 0.938 474 Q CA 0.747 56.544 55.803 -0.009 0.000 0.872 474 Q CB 0.564 29.297 28.738 -0.008 0.000 0.971 474 Q HN 0.745 nan 8.270 nan 0.000 0.494 475 T N 0.518 115.071 114.554 -0.003 0.000 2.928 475 T HA 0.441 4.781 4.350 -0.017 0.000 0.296 475 T C -1.038 173.659 174.700 -0.005 0.000 1.000 475 T CA -0.474 61.635 62.100 0.015 0.000 0.989 475 T CB 1.263 70.146 68.868 0.025 0.000 1.005 475 T HN -0.212 nan 8.240 nan 0.000 0.442 476 V N 6.129 126.048 119.914 0.008 0.000 2.488 476 V HA 0.558 4.668 4.120 -0.017 0.000 0.277 476 V C 0.942 176.940 176.094 -0.159 0.000 1.046 476 V CA -0.319 61.922 62.300 -0.099 0.000 0.986 476 V CB 0.940 32.706 31.823 -0.095 0.000 0.989 476 V HN 1.071 nan 8.190 nan 0.000 0.475 477 T N 0.081 114.465 114.554 -0.283 0.000 2.916 477 T HA 0.404 4.743 4.350 -0.017 0.000 0.292 477 T C 0.777 175.239 174.700 -0.397 0.000 1.064 477 T CA -0.492 61.474 62.100 -0.224 0.000 1.011 477 T CB 1.996 70.837 68.868 -0.045 0.000 1.152 477 T HN 0.643 nan 8.240 nan 0.000 0.510 478 E N 0.052 120.153 120.200 -0.165 0.000 2.118 478 E HA -0.277 4.062 4.350 -0.017 0.000 0.195 478 E C 1.876 178.527 176.600 0.085 0.000 0.992 478 E CA 1.440 57.868 56.400 0.047 0.000 0.804 478 E CB -0.020 29.838 29.700 0.263 0.000 0.741 478 E HN 0.672 nan 8.360 nan 0.000 0.458 479 Q N 0.841 120.637 119.800 -0.007 0.000 2.119 479 Q HA -0.191 4.138 4.340 -0.017 0.000 0.201 479 Q C 1.792 177.714 176.000 -0.131 0.000 0.972 479 Q CA 1.896 57.653 55.803 -0.077 0.000 0.847 479 Q CB -0.101 28.593 28.738 -0.073 0.000 0.903 479 Q HN 0.204 nan 8.270 nan 0.000 0.433 480 E N -0.442 119.680 120.200 -0.131 0.000 2.106 480 E HA -0.092 4.248 4.350 -0.017 0.000 0.192 480 E C 1.724 178.234 176.600 -0.150 0.000 0.984 480 E CA 0.970 57.282 56.400 -0.146 0.000 0.806 480 E CB -0.231 29.383 29.700 -0.144 0.000 0.750 480 E HN 0.462 nan 8.360 nan 0.000 0.458 481 L N -0.252 120.892 121.223 -0.132 0.000 2.005 481 L HA -0.138 4.192 4.340 -0.017 0.000 0.207 481 L C 2.378 179.230 176.870 -0.030 0.000 1.072 481 L CA 0.908 55.718 54.840 -0.051 0.000 0.744 481 L CB -0.435 41.703 42.059 0.132 0.000 0.895 481 L HN 0.238 nan 8.230 nan 0.000 0.433 482 I N 0.291 120.705 120.570 -0.259 0.000 2.335 482 I HA -0.296 3.864 4.170 -0.017 0.000 0.251 482 I C 1.773 177.774 176.117 -0.194 0.000 1.129 482 I CA 1.652 62.651 61.300 -0.501 0.000 1.402 482 I CB -0.380 37.160 38.000 -0.767 0.000 1.069 482 I HN 0.207 nan 8.210 nan 0.000 0.424 483 D N -0.201 120.084 120.400 -0.191 0.000 2.183 483 D HA -0.157 4.472 4.640 -0.017 0.000 0.203 483 D C 2.099 178.310 176.300 -0.148 0.000 0.969 483 D CA 0.836 54.727 54.000 -0.182 0.000 0.842 483 D CB -0.039 40.636 40.800 -0.208 0.000 0.957 483 D HN 0.339 nan 8.370 nan 0.000 0.484 484 E N -0.661 119.463 120.200 -0.126 0.000 2.152 484 E HA -0.093 4.247 4.350 -0.017 0.000 0.192 484 E C 1.700 178.288 176.600 -0.020 0.000 0.983 484 E CA 0.782 57.104 56.400 -0.130 0.000 0.818 484 E CB -0.284 29.307 29.700 -0.182 0.000 0.758 484 E HN 0.381 nan 8.360 nan 0.000 0.467 485 W N 0.232 121.524 121.300 -0.012 0.000 2.363 485 W HA -0.106 4.544 4.660 -0.017 0.000 0.296 485 W C 2.292 178.905 176.519 0.156 0.000 1.212 485 W CA 1.265 58.669 57.345 0.099 0.000 1.260 485 W CB -0.138 29.305 29.460 -0.029 0.000 1.131 485 W HN 0.171 nan 8.180 nan 0.000 0.530 486 A N 0.067 123.045 122.820 0.262 0.000 1.898 486 A HA -0.095 4.215 4.320 -0.017 0.000 0.214 486 A C 1.921 179.617 177.584 0.186 0.000 1.183 486 A CA 1.093 53.247 52.037 0.194 0.000 0.622 486 A CB -0.624 18.388 19.000 0.021 0.000 0.824 486 A HN 0.202 nan 8.150 nan 0.000 0.444 487 R N -0.743 119.727 120.500 -0.050 0.000 2.120 487 R HA -0.150 4.180 4.340 -0.017 0.000 0.234 487 R C 2.161 178.604 176.300 0.238 0.000 1.123 487 R CA 1.613 57.615 56.100 -0.163 0.000 0.975 487 R CB -0.106 29.919 30.300 -0.458 0.000 0.866 487 R HN 0.624 nan 8.270 nan 0.000 0.446 488 E N -0.195 120.124 120.200 0.198 0.000 2.060 488 E HA -0.057 4.283 4.350 -0.017 0.000 0.189 488 E C 0.669 177.314 176.600 0.076 0.000 0.974 488 E CA 1.144 57.621 56.400 0.129 0.000 0.808 488 E CB 0.109 29.852 29.700 0.071 0.000 0.768 488 E HN 0.184 nan 8.360 nan 0.000 0.453 489 F N 0.124 120.304 119.950 0.383 0.000 2.639 489 F HA 0.202 4.722 4.527 -0.013 0.000 0.302 489 F C -0.304 175.668 175.800 0.287 0.000 1.097 489 F CA -0.749 57.459 58.000 0.346 0.000 1.294 489 F CB -0.212 39.029 39.000 0.402 0.000 1.027 489 F HN -0.036 nan 8.300 nan 0.000 0.550 490 Y N -0.209 120.283 120.300 0.320 0.000 2.810 490 Y HA 0.214 4.751 4.550 -0.021 0.000 0.332 490 Y C 0.761 176.854 175.900 0.323 0.000 1.243 490 Y CA -1.186 57.075 58.100 0.267 0.000 1.537 490 Y CB 0.107 38.697 38.460 0.218 0.000 1.265 490 Y HN 0.156 nan 8.280 nan 0.000 0.572 491 L N 3.049 124.496 121.223 0.372 0.000 3.754 491 L HA -0.250 4.079 4.340 -0.017 0.000 0.410 491 L C 0.009 177.349 176.870 0.782 0.000 1.230 491 L CA 0.989 56.162 54.840 0.555 0.000 0.901 491 L CB -1.272 41.139 42.059 0.586 0.000 1.982 491 L HN 0.927 nan 8.230 nan 0.000 0.822 492 E N -0.683 119.887 120.200 0.617 0.000 2.714 492 E HA 0.271 4.611 4.350 -0.017 0.000 0.219 492 E C 1.291 178.248 176.600 0.595 0.000 0.979 492 E CA 0.479 57.342 56.400 0.772 0.000 1.092 492 E CB 0.892 31.045 29.700 0.754 0.000 1.049 492 E HN 0.588 nan 8.360 nan 0.000 0.487 493 G N 3.036 112.005 108.800 0.283 0.000 2.198 493 G HA2 -0.348 3.602 3.960 -0.017 0.000 0.257 493 G HA3 -0.348 3.602 3.960 -0.017 0.000 0.257 493 G C 0.783 175.728 174.900 0.075 0.000 1.042 493 G CA 0.950 46.056 45.100 0.010 0.000 0.791 493 G HN 0.429 nan 8.290 nan 0.000 0.502 494 R N -1.760 118.790 120.500 0.082 0.000 2.513 494 R HA 0.394 4.724 4.340 -0.017 0.000 0.245 494 R C 1.938 178.212 176.300 -0.042 0.000 0.908 494 R CA 0.517 56.650 56.100 0.055 0.000 1.023 494 R CB -0.156 30.163 30.300 0.031 0.000 1.338 494 R HN 0.100 nan 8.270 nan 0.000 0.575 495 R N 2.656 123.134 120.500 -0.037 0.000 2.162 495 R HA -0.200 4.129 4.340 -0.017 0.000 0.245 495 R C 2.183 178.389 176.300 -0.157 0.000 1.129 495 R CA 2.640 58.692 56.100 -0.080 0.000 0.940 495 R CB -0.752 29.510 30.300 -0.062 0.000 0.875 495 R HN 0.408 nan 8.270 nan 0.000 0.437 496 R N -0.503 119.877 120.500 -0.201 0.000 2.103 496 R HA -0.156 4.174 4.340 -0.017 0.000 0.242 496 R C 2.324 178.412 176.300 -0.353 0.000 1.142 496 R CA 2.141 58.006 56.100 -0.392 0.000 0.960 496 R CB -0.707 29.324 30.300 -0.449 0.000 0.858 496 R HN 0.367 nan 8.270 nan 0.000 0.439 497 S N 0.219 115.800 115.700 -0.198 0.000 2.368 497 S HA -0.141 4.318 4.470 -0.017 0.000 0.225 497 S C 1.313 175.857 174.600 -0.093 0.000 1.030 497 S CA 1.664 59.800 58.200 -0.106 0.000 0.999 497 S CB -0.244 62.964 63.200 0.013 0.000 0.844 497 S HN 0.450 nan 8.310 nan 0.000 0.459 498 D N 1.026 121.321 120.400 -0.175 0.000 2.149 498 D HA -0.001 4.628 4.640 -0.017 0.000 0.201 498 D C 2.000 178.309 176.300 0.015 0.000 0.972 498 D CA 0.764 54.639 54.000 -0.209 0.000 0.835 498 D CB -0.292 40.166 40.800 -0.571 0.000 0.966 498 D HN 0.397 nan 8.370 nan 0.000 0.476 499 L N 0.589 121.803 121.223 -0.016 0.000 2.046 499 L HA -0.138 4.192 4.340 -0.017 0.000 0.208 499 L C 2.600 179.631 176.870 0.269 0.000 1.077 499 L CA 0.602 55.535 54.840 0.155 0.000 0.747 499 L CB -0.359 41.819 42.059 0.197 0.000 0.896 499 L HN -0.084 nan 8.230 nan 0.000 0.432 500 V N -0.122 119.882 119.914 0.150 0.000 2.343 500 V HA -0.310 3.799 4.120 -0.017 0.000 0.247 500 V C 2.664 178.865 176.094 0.178 0.000 1.051 500 V CA 1.934 64.349 62.300 0.191 0.000 1.036 500 V CB -0.671 31.202 31.823 0.084 0.000 0.654 500 V HN 0.450 nan 8.190 nan 0.000 0.451 501 R N -0.609 119.980 120.500 0.149 0.000 2.081 501 R HA -0.136 4.194 4.340 -0.017 0.000 0.235 501 R C 1.993 178.372 176.300 0.131 0.000 1.131 501 R CA 1.744 57.907 56.100 0.105 0.000 0.960 501 R CB -0.254 30.090 30.300 0.074 0.000 0.856 501 R HN 0.438 nan 8.270 nan 0.000 0.436 502 F N 0.478 120.474 119.950 0.076 0.000 2.802 502 F HA 0.211 4.728 4.527 -0.016 0.000 0.300 502 F C 1.477 177.359 175.800 0.135 0.000 1.168 502 F CA 1.026 59.091 58.000 0.109 0.000 1.433 502 F CB 0.161 39.226 39.000 0.107 0.000 1.115 502 F HN 0.351 nan 8.300 nan 0.000 0.582 503 G N 0.617 109.584 108.800 0.279 0.000 2.225 503 G HA2 -0.347 3.603 3.960 -0.017 0.000 0.267 503 G HA3 -0.347 3.603 3.960 -0.017 0.000 0.267 503 G C 0.732 175.795 174.900 0.272 0.000 1.024 503 G CA 0.636 45.873 45.100 0.229 0.000 0.784 503 G HN 0.441 nan 8.290 nan 0.000 0.507 504 M N -1.380 118.441 119.600 0.368 0.000 2.347 504 M HA 0.375 4.845 4.480 -0.017 0.000 0.302 504 M C 1.554 178.165 176.300 0.520 0.000 1.051 504 M CA -0.349 55.208 55.300 0.429 0.000 0.988 504 M CB 0.234 33.165 32.600 0.552 0.000 1.475 504 M HN 0.151 nan 8.290 nan 0.000 0.530 505 F N 1.870 121.993 119.950 0.288 0.000 2.149 505 F HA -0.067 4.450 4.527 -0.018 0.000 0.294 505 F C 2.356 178.267 175.800 0.185 0.000 1.095 505 F CA 2.011 60.204 58.000 0.322 0.000 1.276 505 F CB -0.080 39.059 39.000 0.231 0.000 1.023 505 F HN 0.179 nan 8.300 nan 0.000 0.480 506 T N -3.359 111.150 114.554 -0.076 0.000 2.990 506 T HA 0.176 4.515 4.350 -0.017 0.000 0.249 506 T C 1.072 175.642 174.700 -0.217 0.000 1.039 506 T CA 0.432 62.355 62.100 -0.295 0.000 1.036 506 T CB -1.025 67.723 68.868 -0.199 0.000 0.994 506 T HN 0.272 nan 8.240 nan 0.000 0.489 507 T N 0.473 114.974 114.554 -0.089 0.000 2.770 507 T HA 0.321 4.661 4.350 -0.017 0.000 0.281 507 T C 0.903 175.538 174.700 -0.107 0.000 0.981 507 T CA -0.690 61.366 62.100 -0.074 0.000 0.955 507 T CB 0.462 69.337 68.868 0.012 0.000 1.060 507 T HN -0.024 nan 8.240 nan 0.000 0.531 508 N N -0.432 118.223 118.700 -0.075 0.000 2.461 508 N HA 0.012 4.742 4.740 -0.017 0.000 0.188 508 N C 1.574 177.083 175.510 -0.002 0.000 1.134 508 N CA 0.118 53.122 53.050 -0.078 0.000 0.878 508 N CB -0.087 38.359 38.487 -0.068 0.000 0.972 508 N HN 0.650 nan 8.380 nan 0.000 0.456 509 K N -0.031 120.402 120.400 0.055 0.000 2.152 509 K HA -0.145 4.165 4.320 -0.017 0.000 0.206 509 K C -0.031 176.704 176.600 0.224 0.000 1.048 509 K CA 1.084 57.446 56.287 0.125 0.000 0.933 509 K CB 0.160 32.753 32.500 0.154 0.000 0.721 509 K HN 0.238 nan 8.250 nan 0.000 0.447 510 Y N 0.286 120.623 120.300 0.062 0.000 2.315 510 Y HA 0.323 4.862 4.550 -0.018 0.000 0.324 510 Y C -1.789 174.119 175.900 0.014 0.000 1.062 510 Y CA -1.312 56.860 58.100 0.119 0.000 1.159 510 Y CB 1.005 39.623 38.460 0.263 0.000 1.145 510 Y HN -0.208 nan 8.280 nan 0.000 0.442 511 L N 6.906 128.090 121.223 -0.066 0.000 2.313 511 L HA 0.455 4.784 4.340 -0.017 0.000 0.283 511 L C -1.081 175.598 176.870 -0.319 0.000 1.013 511 L CA -0.720 53.856 54.840 -0.439 0.000 0.816 511 L CB 0.939 42.824 42.059 -0.291 0.000 1.236 511 L HN 0.672 nan 8.230 nan 0.000 0.419 512 W N 1.934 122.992 121.300 -0.403 0.000 2.762 512 W HA 0.515 5.166 4.660 -0.016 0.000 0.355 512 W C -0.322 176.097 176.519 -0.166 0.000 1.124 512 W CA -1.167 56.030 57.345 -0.246 0.000 1.141 512 W CB 0.208 29.495 29.460 -0.289 0.000 1.432 512 W HN 0.464 nan 8.180 nan 0.000 0.586 513 D N -0.029 120.454 120.400 0.137 0.000 2.458 513 D HA -0.108 4.521 4.640 -0.017 0.000 0.243 513 D C -0.155 176.197 176.300 0.087 0.000 1.146 513 D CA 0.051 54.008 54.000 -0.071 0.000 0.877 513 D CB 0.130 40.919 40.800 -0.018 0.000 1.176 513 D HN 0.869 nan 8.370 nan 0.000 0.461 514 W N -0.235 121.066 121.300 0.003 0.000 2.560 514 W HA -0.233 4.416 4.660 -0.018 0.000 0.279 514 W C 0.551 177.025 176.519 -0.076 0.000 1.090 514 W CA 0.540 57.884 57.345 -0.002 0.000 0.535 514 W CB -1.535 27.975 29.460 0.084 0.000 2.121 514 W HN 0.480 nan 8.180 nan 0.000 1.314 515 K N 1.421 121.697 120.400 -0.207 0.000 2.379 515 K HA 0.408 4.717 4.320 -0.017 0.000 0.284 515 K C 1.362 177.730 176.600 -0.386 0.000 1.044 515 K CA 1.001 56.979 56.287 -0.516 0.000 0.974 515 K CB 0.421 31.963 32.500 -1.595 0.000 0.962 515 K HN 0.439 nan 8.250 nan 0.000 0.474 516 G N 2.822 111.437 108.800 -0.308 0.000 2.184 516 G HA2 -0.287 3.662 3.960 -0.017 0.000 0.264 516 G HA3 -0.287 3.662 3.960 -0.017 0.000 0.264 516 G C 0.747 175.553 174.900 -0.156 0.000 0.975 516 G CA 0.295 45.212 45.100 -0.305 0.000 0.642 516 G HN 1.584 nan 8.290 nan 0.000 0.536 517 G N -1.629 107.163 108.800 -0.013 0.000 2.157 517 G HA2 0.244 4.194 3.960 -0.017 0.000 0.248 517 G HA3 0.244 4.194 3.960 -0.017 0.000 0.248 517 G C 0.601 175.617 174.900 0.193 0.000 0.979 517 G CA 1.158 46.345 45.100 0.145 0.000 0.650 517 G HN 2.312 nan 8.290 nan 0.000 0.529 518 A N -0.046 122.762 122.820 -0.021 0.000 2.306 518 A HA 0.816 5.125 4.320 -0.017 0.000 0.314 518 A C 1.265 178.507 177.584 -0.570 0.000 1.164 518 A CA 0.572 52.496 52.037 -0.189 0.000 0.822 518 A CB 0.832 19.698 19.000 -0.224 0.000 1.130 518 A HN 0.750 nan 8.150 nan 0.000 0.496 519 M N 1.721 120.814 119.600 -0.845 0.000 2.113 519 M HA -0.218 4.251 4.480 -0.017 0.000 0.255 519 M C 0.584 176.287 176.300 -0.995 0.000 1.073 519 M CA 2.077 56.522 55.300 -1.426 0.000 1.091 519 M CB -0.136 32.041 32.600 -0.705 0.000 1.309 519 M HN 0.811 nan 8.290 nan 0.000 0.407 520 N N 0.361 118.732 118.700 -0.550 0.000 2.235 520 N HA 0.224 4.954 4.740 -0.017 0.000 0.209 520 N C 0.113 175.414 175.510 -0.348 0.000 1.122 520 N CA 0.902 53.728 53.050 -0.373 0.000 0.845 520 N CB 0.658 39.000 38.487 -0.243 0.000 1.004 520 N HN 0.573 nan 8.380 nan 0.000 0.499 521 G N 0.104 108.656 108.800 -0.414 0.000 2.721 521 G HA2 -0.130 3.820 3.960 -0.017 0.000 0.686 521 G HA3 -0.130 3.820 3.960 -0.017 0.000 0.686 521 G C -0.688 173.991 174.900 -0.368 0.000 1.236 521 G CA -0.242 44.594 45.100 -0.439 0.000 0.786 521 G HN 0.246 nan 8.290 nan 0.000 0.616 522 T N -0.163 114.155 114.554 -0.394 0.000 2.843 522 T HA 0.844 5.184 4.350 -0.017 0.000 0.302 522 T C 0.721 175.200 174.700 -0.369 0.000 1.232 522 T CA 0.798 62.709 62.100 -0.315 0.000 1.009 522 T CB 1.284 70.007 68.868 -0.242 0.000 1.254 522 T HN 2.227 nan 8.240 nan 0.000 0.504 523 S N 0.974 116.496 115.700 -0.297 0.000 2.645 523 S HA 0.819 5.279 4.470 -0.017 0.000 0.266 523 S C 0.187 174.604 174.600 -0.305 0.000 1.258 523 S CA -0.124 57.893 58.200 -0.305 0.000 0.990 523 S CB 0.829 63.898 63.200 -0.218 0.000 0.967 523 S HN 1.297 nan 8.310 nan 0.000 0.556 524 V N -2.964 116.755 119.914 -0.325 0.000 3.160 524 V HA 0.926 5.036 4.120 -0.017 0.000 0.310 524 V C 0.112 176.042 176.094 -0.273 0.000 1.181 524 V CA -1.214 60.890 62.300 -0.326 0.000 1.047 524 V CB 0.823 32.345 31.823 -0.500 0.000 1.068 524 V HN 1.373 nan 8.190 nan 0.000 0.441 525 A N 1.097 123.737 122.820 -0.299 0.000 2.511 525 A HA 0.438 4.748 4.320 -0.017 0.000 0.242 525 A C 1.550 178.882 177.584 -0.419 0.000 1.069 525 A CA 0.475 52.254 52.037 -0.430 0.000 0.763 525 A CB 0.188 18.706 19.000 -0.804 0.000 1.001 525 A HN 2.059 nan 8.150 nan 0.000 0.498 526 S N 1.548 117.108 115.700 -0.233 0.000 2.465 526 S HA -0.238 4.222 4.470 -0.017 0.000 0.241 526 S C 1.310 175.879 174.600 -0.051 0.000 1.000 526 S CA 1.648 59.789 58.200 -0.098 0.000 0.964 526 S CB -0.811 62.377 63.200 -0.020 0.000 0.763 526 S HN 1.188 nan 8.310 nan 0.000 0.512 527 Y N -0.812 119.411 120.300 -0.128 0.000 2.632 527 Y HA 0.325 4.865 4.550 -0.017 0.000 0.301 527 Y C 1.253 177.043 175.900 -0.185 0.000 1.172 527 Y CA -0.795 57.190 58.100 -0.192 0.000 1.328 527 Y CB -1.051 37.177 38.460 -0.386 0.000 1.016 527 Y HN 0.193 nan 8.280 nan 0.000 0.529 528 Y N 1.015 121.218 120.300 -0.162 0.000 2.490 528 Y HA 0.093 4.633 4.550 -0.017 0.000 0.281 528 Y C 1.358 177.426 175.900 0.281 0.000 1.174 528 Y CA -0.126 57.974 58.100 0.000 0.000 1.295 528 Y CB -0.320 37.877 38.460 -0.437 0.000 1.062 528 Y HN 0.285 nan 8.280 nan 0.000 0.522 529 N N 0.524 119.458 118.700 0.390 0.000 2.571 529 N HA -0.047 4.682 4.740 -0.017 0.000 0.189 529 N C -0.179 175.541 175.510 0.349 0.000 1.154 529 N CA 0.809 54.123 53.050 0.440 0.000 0.907 529 N CB 0.164 38.836 38.487 0.309 0.000 0.977 529 N HN 0.312 nan 8.380 nan 0.000 0.449 530 K N -0.209 120.418 120.400 0.378 0.000 2.464 530 K HA 0.269 4.579 4.320 -0.017 0.000 0.253 530 K C -1.167 175.655 176.600 0.370 0.000 0.933 530 K CA -0.629 55.844 56.287 0.309 0.000 0.801 530 K CB 1.778 34.465 32.500 0.312 0.000 1.271 530 K HN -0.143 nan 8.250 nan 0.000 0.430 531 Y N 2.479 122.805 120.300 0.043 0.000 2.314 531 Y HA 0.139 4.679 4.550 -0.018 0.000 0.334 531 Y C -1.753 174.112 175.900 -0.058 0.000 1.266 531 Y CA -1.282 56.743 58.100 -0.126 0.000 1.391 531 Y CB 0.503 38.513 38.460 -0.750 0.000 1.306 531 Y HN 0.385 nan 8.280 nan 0.000 0.558 532 P HA 0.100 nan 4.420 nan 0.000 0.281 532 P C -0.720 176.576 177.300 -0.006 0.000 1.249 532 P CA -0.232 62.588 63.100 -0.467 0.000 0.810 532 P CB 1.139 32.181 31.700 -1.098 0.000 1.008 533 I N 3.751 124.281 120.570 -0.066 0.000 2.598 533 I HA 0.080 4.239 4.170 -0.017 0.000 0.284 533 I C -1.633 174.285 176.117 -0.332 0.000 1.140 533 I CA -2.362 58.788 61.300 -0.249 0.000 1.420 533 I CB -0.348 37.531 38.000 -0.201 0.000 1.387 533 I HN 0.214 nan 8.210 nan 0.000 0.553 534 P HA -0.065 nan 4.420 nan 0.000 0.264 534 P C 1.061 178.220 177.300 -0.234 0.000 1.193 534 P CA 0.207 63.113 63.100 -0.323 0.000 0.763 534 P CB 1.149 32.635 31.700 -0.357 0.000 0.810 535 V N 3.394 123.229 119.914 -0.133 0.000 2.546 535 V HA -0.282 3.828 4.120 -0.017 0.000 0.254 535 V C 2.323 178.372 176.094 -0.075 0.000 1.076 535 V CA 2.978 65.227 62.300 -0.085 0.000 1.087 535 V CB -1.126 30.671 31.823 -0.043 0.000 0.674 535 V HN 0.755 nan 8.190 nan 0.000 0.470 536 S N -0.889 114.765 115.700 -0.077 0.000 2.383 536 S HA -0.238 4.222 4.470 -0.017 0.000 0.227 536 S C 1.793 176.364 174.600 -0.049 0.000 1.026 536 S CA 1.712 59.886 58.200 -0.044 0.000 0.981 536 S CB -0.644 62.545 63.200 -0.018 0.000 0.818 536 S HN 0.724 nan 8.310 nan 0.000 0.472 537 D N 0.984 121.323 120.400 -0.101 0.000 2.194 537 D HA 0.078 4.708 4.640 -0.017 0.000 0.204 537 D C 1.842 178.104 176.300 -0.064 0.000 0.964 537 D CA 0.569 54.529 54.000 -0.067 0.000 0.846 537 D CB -0.153 40.584 40.800 -0.104 0.000 0.962 537 D HN 0.284 nan 8.370 nan 0.000 0.490 538 I N 1.168 121.681 120.570 -0.094 0.000 2.208 538 I HA -0.234 3.926 4.170 -0.017 0.000 0.245 538 I C 1.733 177.828 176.117 -0.037 0.000 1.097 538 I CA 1.115 62.377 61.300 -0.063 0.000 1.363 538 I CB -1.073 36.888 38.000 -0.065 0.000 1.051 538 I HN 0.152 nan 8.210 nan 0.000 0.413 539 N N 1.087 119.767 118.700 -0.033 0.000 2.188 539 N HA -0.134 4.595 4.740 -0.017 0.000 0.184 539 N C 1.525 177.027 175.510 -0.014 0.000 1.018 539 N CA 1.204 54.242 53.050 -0.020 0.000 0.858 539 N CB -0.565 37.912 38.487 -0.017 0.000 0.989 539 N HN 0.554 nan 8.380 nan 0.000 0.426 540 N N 0.037 118.729 118.700 -0.013 0.000 2.333 540 N HA -0.049 4.681 4.740 -0.017 0.000 0.178 540 N C -0.011 175.495 175.510 -0.006 0.000 1.018 540 N CA 0.327 53.373 53.050 -0.006 0.000 0.882 540 N CB 0.132 38.621 38.487 0.002 0.000 0.984 540 N HN 0.049 nan 8.380 nan 0.000 0.434 541 N N 1.036 119.732 118.700 -0.007 0.000 2.696 541 N HA 0.086 4.816 4.740 -0.017 0.000 0.246 541 N C 0.410 175.914 175.510 -0.011 0.000 1.057 541 N CA -0.359 52.687 53.050 -0.007 0.000 0.867 541 N CB 0.610 39.098 38.487 0.002 0.000 1.141 541 N HN 0.155 nan 8.380 nan 0.000 0.517 542 R N 2.141 122.634 120.500 -0.011 0.000 2.303 542 R HA -0.039 4.291 4.340 -0.017 0.000 0.225 542 R C 0.150 176.444 176.300 -0.010 0.000 1.114 542 R CA 1.144 57.238 56.100 -0.011 0.000 1.007 542 R CB -0.350 29.944 30.300 -0.010 0.000 0.861 542 R HN 0.445 nan 8.270 nan 0.000 0.471 543 N N -0.232 118.463 118.700 -0.010 0.000 2.409 543 N HA 0.015 4.744 4.740 -0.017 0.000 0.179 543 N C -0.029 175.476 175.510 -0.009 0.000 1.032 543 N CA 0.182 53.227 53.050 -0.009 0.000 0.898 543 N CB 0.094 38.575 38.487 -0.009 0.000 0.971 543 N HN 0.110 nan 8.380 nan 0.000 0.441 544 M N 0.803 120.398 119.600 -0.008 0.000 2.249 544 M HA 0.232 4.702 4.480 -0.017 0.000 0.351 544 M C -0.144 176.150 176.300 -0.009 0.000 1.180 544 M CA -0.019 55.277 55.300 -0.007 0.000 1.127 544 M CB 1.313 33.910 32.600 -0.004 0.000 1.546 544 M HN -0.231 nan 8.290 nan 0.000 0.461 545 S N 1.714 117.413 115.700 -0.001 0.000 2.475 545 S HA 0.400 4.859 4.470 -0.017 0.000 0.298 545 S C -0.234 174.373 174.600 0.012 0.000 1.119 545 S CA -0.632 57.571 58.200 0.005 0.000 1.085 545 S CB 1.621 64.828 63.200 0.012 0.000 1.028 545 S HN 0.543 nan 8.310 nan 0.000 0.489 546 Q N 2.587 122.393 119.800 0.009 0.000 2.373 546 Q HA 0.198 4.528 4.340 -0.017 0.000 0.255 546 Q C -0.212 175.827 176.000 0.064 0.000 0.980 546 Q CA 0.217 56.031 55.803 0.018 0.000 0.882 546 Q CB 0.378 29.123 28.738 0.012 0.000 1.249 546 Q HN 0.509 nan 8.270 nan 0.000 0.438 547 N N 2.201 120.969 118.700 0.114 0.000 2.482 547 N HA -0.009 4.721 4.740 -0.017 0.000 0.260 547 N C -0.587 175.030 175.510 0.177 0.000 1.236 547 N CA -0.078 53.083 53.050 0.185 0.000 0.938 547 N CB 0.517 39.176 38.487 0.287 0.000 1.128 547 N HN 0.665 nan 8.380 nan 0.000 0.448 548 E N 0.120 120.383 120.200 0.106 0.000 2.442 548 E HA 0.109 4.449 4.350 -0.017 0.000 0.262 548 E C 0.820 177.314 176.600 -0.178 0.000 1.004 548 E CA 0.719 57.119 56.400 -0.001 0.000 0.928 548 E CB 0.161 29.873 29.700 0.019 0.000 0.937 548 E HN 0.737 nan 8.360 nan 0.000 0.446 549 G N 3.140 111.716 108.800 -0.374 0.000 2.399 549 G HA2 -0.304 3.646 3.960 -0.017 0.000 0.216 549 G HA3 -0.304 3.646 3.960 -0.017 0.000 0.216 549 G C -0.307 173.846 174.900 -1.245 0.000 1.096 549 G CA 0.171 44.664 45.100 -1.012 0.000 0.650 549 G HN 0.575 nan 8.290 nan 0.000 0.512 550 Y N 2.312 122.168 120.300 -0.740 0.000 2.314 550 Y HA 0.597 5.136 4.550 -0.018 0.000 0.334 550 Y C 1.272 177.025 175.900 -0.244 0.000 1.266 550 Y CA -0.194 57.637 58.100 -0.448 0.000 1.391 550 Y CB 0.612 38.943 38.460 -0.214 0.000 1.306 550 Y HN 0.025 nan 8.280 nan 0.000 0.558 551 K N 0.000 120.412 120.400 0.020 0.000 2.780 551 K HA 0.000 4.310 4.320 -0.017 0.000 0.191 551 K CA 0.000 56.288 56.287 0.001 0.000 0.838 551 K CB 0.000 32.502 32.500 0.004 0.000 1.064 551 K HN 0.000 nan 8.250 nan 0.000 0.543