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 1pt8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSTPLQGIKV LDFTGVQSGP SCTQMLAWFG ADVIKIERPG VGDVTRHQLR DATA SEQUENCE DIPDIDALYF TMLNSNKRSI ELNTKTAEGK EVMEKLIREA DILVENFHPG DATA SEQUENCE AIDHMGFTWE HIQEINPRLI FGSIKGFDEC SPYVNVKAYE NVAQAAGGAA DATA SEQUENCE STTGFWDGPP LVSAAALGDS NTGMHLLIGL LAALLHREKT GRGQRVTMSM DATA SEQUENCE QDAVLNLCRV KLRDQQRLDK LGYLEEYPQY PNGTFGDAVP RGGNAGGGGQ DATA SEQUENCE PGWILKCKGW ETDPNAYIYF TIQEQNWENT CKAIGKPEWI TDPAYSTAHA DATA SEQUENCE RQPHIFDIFA EIEKYTVTID KHEAVAYLTQ FDIPCAPVLS MKEISLDPSL DATA SEQUENCE RQSGSVVEVE QPLRGKYLTV GCPMKFSAFT PDIKAAPLLG EHTAAVLQEL DATA SEQUENCE GYSDDEIAAM KQNHAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 S N 1.918 117.603 115.700 -0.025 0.000 2.570 2 S HA 0.835 5.305 4.470 -0.000 0.000 0.286 2 S C -0.912 173.589 174.600 -0.164 0.000 1.143 2 S CA -0.127 58.026 58.200 -0.079 0.000 0.921 2 S CB 1.514 64.668 63.200 -0.076 0.000 1.108 2 S HN 0.850 nan 8.310 nan 0.000 0.456 3 T N 2.150 116.547 114.554 -0.262 0.000 2.906 3 T HA 0.678 5.028 4.350 -0.000 0.000 0.295 3 T C -2.435 171.952 174.700 -0.520 0.000 1.075 3 T CA -1.763 59.999 62.100 -0.563 0.000 1.005 3 T CB 1.366 70.005 68.868 -0.382 0.000 1.136 3 T HN 0.270 nan 8.240 nan 0.000 0.498 4 P HA 0.064 nan 4.420 nan 0.000 0.216 4 P C 0.788 177.933 177.300 -0.258 0.000 1.150 4 P CA 0.987 63.790 63.100 -0.495 0.000 0.843 4 P CB 0.089 31.382 31.700 -0.678 0.000 0.787 5 L N -1.629 119.484 121.223 -0.183 0.000 3.066 5 L HA 0.222 4.562 4.340 -0.000 0.000 0.265 5 L C 0.800 177.636 176.870 -0.056 0.000 1.232 5 L CA -0.449 54.352 54.840 -0.066 0.000 1.031 5 L CB -0.161 41.915 42.059 0.028 0.000 1.379 5 L HN 0.000 nan 8.230 nan 0.000 0.563 6 Q N 1.121 120.867 119.800 -0.090 0.000 2.269 6 Q HA 0.092 4.432 4.340 -0.000 0.000 0.300 6 Q C 1.257 177.230 176.000 -0.044 0.000 1.070 6 Q CA 1.374 57.139 55.803 -0.063 0.000 0.957 6 Q CB 0.465 29.155 28.738 -0.080 0.000 1.131 6 Q HN 0.493 nan 8.270 nan 0.000 0.377 7 G N 3.930 112.712 108.800 -0.030 0.000 2.199 7 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.254 7 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.254 7 G C 0.089 174.978 174.900 -0.019 0.000 0.982 7 G CA -0.006 45.080 45.100 -0.023 0.000 0.632 7 G HN 0.599 nan 8.290 nan 0.000 0.529 8 I N 0.961 121.520 120.570 -0.018 0.000 2.441 8 I HA 0.420 4.590 4.170 -0.000 0.000 0.287 8 I C 0.516 176.624 176.117 -0.014 0.000 1.049 8 I CA -0.382 60.910 61.300 -0.012 0.000 1.381 8 I CB 1.402 39.399 38.000 -0.005 0.000 1.409 8 I HN 0.198 nan 8.210 nan 0.000 0.523 9 K N 5.566 125.958 120.400 -0.013 0.000 2.274 9 K HA 0.573 4.893 4.320 -0.000 0.000 0.262 9 K C -1.417 175.171 176.600 -0.020 0.000 0.961 9 K CA -0.421 55.854 56.287 -0.021 0.000 0.833 9 K CB 1.378 33.866 32.500 -0.020 0.000 1.102 9 K HN 0.359 nan 8.250 nan 0.000 0.436 10 V N 6.062 125.955 119.914 -0.035 0.000 2.487 10 V HA 0.395 4.515 4.120 -0.000 0.000 0.298 10 V C -0.584 175.475 176.094 -0.059 0.000 1.028 10 V CA -0.896 61.382 62.300 -0.037 0.000 0.860 10 V CB 1.452 33.244 31.823 -0.052 0.000 0.991 10 V HN 0.686 nan 8.190 nan 0.000 0.427 11 L N 4.011 125.207 121.223 -0.045 0.000 2.255 11 L HA 0.486 4.825 4.340 -0.000 0.000 0.289 11 L C -0.378 176.435 176.870 -0.094 0.000 1.046 11 L CA -0.255 54.525 54.840 -0.099 0.000 0.816 11 L CB 0.999 43.017 42.059 -0.069 0.000 1.197 11 L HN 0.581 nan 8.230 nan 0.000 0.427 12 D N 2.788 123.088 120.400 -0.166 0.000 2.467 12 D HA 0.184 4.824 4.640 -0.000 0.000 0.220 12 D C 0.360 176.556 176.300 -0.173 0.000 1.103 12 D CA -0.262 53.661 54.000 -0.128 0.000 0.886 12 D CB 0.564 41.288 40.800 -0.126 0.000 1.025 12 D HN 0.267 nan 8.370 nan 0.000 0.514 13 F N 1.093 120.991 119.950 -0.088 0.000 2.811 13 F HA 0.026 4.553 4.527 -0.000 0.000 0.301 13 F C 1.532 177.132 175.800 -0.332 0.000 1.151 13 F CA 0.010 57.928 58.000 -0.136 0.000 1.412 13 F CB 0.140 39.054 39.000 -0.144 0.000 1.113 13 F HN 0.205 nan 8.300 nan 0.000 0.579 14 T N -1.504 112.979 114.554 -0.119 0.000 2.899 14 T HA 0.591 4.941 4.350 -0.000 0.000 0.295 14 T C 0.424 175.052 174.700 -0.121 0.000 1.033 14 T CA -0.303 61.673 62.100 -0.206 0.000 1.084 14 T CB 1.677 70.443 68.868 -0.170 0.000 0.979 14 T HN 0.139 nan 8.240 nan 0.000 0.532 15 G N 0.311 109.043 108.800 -0.114 0.000 2.714 15 G HA2 0.666 4.626 3.960 -0.000 0.000 0.292 15 G HA3 0.666 4.626 3.960 -0.000 0.000 0.292 15 G C -0.083 174.773 174.900 -0.073 0.000 1.308 15 G CA -0.508 44.572 45.100 -0.034 0.000 0.964 15 G HN 1.423 nan 8.290 nan 0.000 0.484 16 V N -1.236 118.624 119.914 -0.090 0.000 0.689 16 V HA -0.359 3.761 4.120 -0.000 0.000 0.092 16 V C 1.654 177.594 176.094 -0.256 0.000 0.799 16 V CA 2.119 64.309 62.300 -0.184 0.000 3.102 16 V CB -1.724 30.073 31.823 -0.044 0.000 0.201 16 V HN 0.972 nan 8.190 nan 0.000 0.113 17 Q N -0.639 119.076 119.800 -0.141 0.000 2.586 17 Q HA 0.056 4.396 4.340 -0.000 0.000 0.243 17 Q C 2.189 178.149 176.000 -0.067 0.000 0.846 17 Q CA 1.011 56.764 55.803 -0.082 0.000 0.959 17 Q CB 0.569 29.358 28.738 0.084 0.000 1.227 17 Q HN 1.008 nan 8.270 nan 0.000 0.611 18 S N 0.024 115.687 115.700 -0.061 0.000 2.351 18 S HA -0.108 4.362 4.470 -0.000 0.000 0.220 18 S C 1.943 176.480 174.600 -0.104 0.000 1.035 18 S CA 1.389 59.545 58.200 -0.074 0.000 1.031 18 S CB -1.159 61.992 63.200 -0.082 0.000 0.928 18 S HN 0.496 nan 8.310 nan 0.000 0.433 19 G N 2.775 111.499 108.800 -0.126 0.000 2.404 19 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.215 19 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.215 19 G C -0.663 174.143 174.900 -0.156 0.000 1.174 19 G CA 0.828 45.841 45.100 -0.146 0.000 0.780 19 G HN 0.531 nan 8.290 nan 0.000 0.537 20 P HA -0.106 nan 4.420 nan 0.000 0.216 20 P C 2.398 179.562 177.300 -0.228 0.000 1.150 20 P CA 2.042 65.027 63.100 -0.193 0.000 0.837 20 P CB -0.150 31.434 31.700 -0.194 0.000 0.786 21 S N -1.382 114.205 115.700 -0.188 0.000 2.383 21 S HA -0.255 4.215 4.470 -0.000 0.000 0.229 21 S C 2.196 176.652 174.600 -0.241 0.000 1.030 21 S CA 1.456 59.535 58.200 -0.201 0.000 1.002 21 S CB -1.862 61.270 63.200 -0.113 0.000 0.829 21 S HN 0.268 nan 8.310 nan 0.000 0.467 22 C N 2.770 121.953 119.300 -0.194 0.000 2.436 22 C HA -0.058 4.402 4.460 -0.000 0.000 0.277 22 C C 3.242 178.084 174.990 -0.247 0.000 1.241 22 C CA 1.827 60.731 59.018 -0.190 0.000 1.721 22 C CB -1.760 25.896 27.740 -0.140 0.000 2.043 22 C HN 0.830 nan 8.230 nan 0.000 0.472 23 T N -1.473 112.934 114.554 -0.245 0.000 3.023 23 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 23 T C 1.836 176.322 174.700 -0.357 0.000 1.093 23 T CA 1.542 63.492 62.100 -0.249 0.000 1.129 23 T CB -0.595 68.156 68.868 -0.194 0.000 0.899 23 T HN 0.800 nan 8.240 nan 0.000 0.491 24 Q N 0.241 119.761 119.800 -0.467 0.000 2.050 24 Q HA -0.113 4.226 4.340 -0.000 0.000 0.202 24 Q C 2.311 177.700 176.000 -1.019 0.000 0.980 24 Q CA 1.431 56.777 55.803 -0.762 0.000 0.840 24 Q CB -0.236 28.000 28.738 -0.837 0.000 0.898 24 Q HN 0.378 nan 8.270 nan 0.000 0.424 25 M N 0.318 119.432 119.600 -0.810 0.000 2.080 25 M HA -0.200 4.280 4.480 -0.000 0.000 0.260 25 M C 2.297 178.147 176.300 -0.749 0.000 1.068 25 M CA 1.361 56.217 55.300 -0.740 0.000 1.109 25 M CB -0.994 31.247 32.600 -0.598 0.000 1.342 25 M HN 0.337 nan 8.290 nan 0.000 0.405 26 L N -0.171 120.766 121.223 -0.476 0.000 2.043 26 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 26 L C 2.780 179.573 176.870 -0.128 0.000 1.075 26 L CA 1.492 56.191 54.840 -0.234 0.000 0.752 26 L CB -1.036 40.938 42.059 -0.141 0.000 0.891 26 L HN 0.304 nan 8.230 nan 0.000 0.432 27 A N -0.693 122.009 122.820 -0.196 0.000 1.902 27 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 27 A C 1.919 179.580 177.584 0.129 0.000 1.181 27 A CA 1.419 53.410 52.037 -0.078 0.000 0.623 27 A CB -0.827 18.078 19.000 -0.160 0.000 0.818 27 A HN 0.508 nan 8.150 nan 0.000 0.443 28 W N -0.664 120.611 121.300 -0.041 0.000 2.374 28 W HA -0.008 4.652 4.660 -0.000 0.000 0.288 28 W C 1.770 178.488 176.519 0.331 0.000 1.218 28 W CA 0.035 57.425 57.345 0.075 0.000 1.245 28 W CB -1.288 28.174 29.460 0.004 0.000 1.126 28 W HN 0.439 nan 8.180 nan 0.000 0.545 29 F N -0.226 119.901 119.950 0.295 0.000 2.802 29 F HA 0.193 4.720 4.527 0.000 0.000 0.300 29 F C 2.000 177.759 175.800 -0.068 0.000 1.168 29 F CA 0.536 58.600 58.000 0.107 0.000 1.433 29 F CB -0.171 38.840 39.000 0.018 0.000 1.115 29 F HN 0.111 nan 8.300 nan 0.000 0.582 30 G N 0.353 109.269 108.800 0.194 0.000 2.211 30 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.201 30 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.201 30 G C 0.188 175.110 174.900 0.037 0.000 0.997 30 G CA -0.276 44.865 45.100 0.069 0.000 0.652 30 G HN 0.472 nan 8.290 nan 0.000 0.500 31 A N 0.261 123.106 122.820 0.042 0.000 2.407 31 A HA 0.544 4.864 4.320 -0.000 0.000 0.248 31 A C 0.183 177.759 177.584 -0.013 0.000 1.082 31 A CA 0.697 52.737 52.037 0.005 0.000 0.785 31 A CB 0.416 19.415 19.000 -0.002 0.000 1.020 31 A HN 0.601 nan 8.150 nan 0.000 0.489 32 D N 1.552 121.937 120.400 -0.026 0.000 2.365 32 D HA 0.357 4.997 4.640 -0.000 0.000 0.237 32 D C -0.776 175.487 176.300 -0.062 0.000 1.190 32 D CA 0.126 54.100 54.000 -0.043 0.000 0.867 32 D CB 0.494 41.270 40.800 -0.040 0.000 1.050 32 D HN 0.113 nan 8.370 nan 0.000 0.491 33 V N 6.173 126.038 119.914 -0.082 0.000 2.333 33 V HA 0.276 4.396 4.120 -0.000 0.000 0.274 33 V C 0.495 176.521 176.094 -0.112 0.000 1.028 33 V CA -0.711 61.530 62.300 -0.099 0.000 0.851 33 V CB 1.053 32.803 31.823 -0.121 0.000 1.000 33 V HN 0.507 nan 8.190 nan 0.000 0.456 34 I N 5.202 125.706 120.570 -0.109 0.000 2.287 34 I HA 0.299 4.469 4.170 -0.000 0.000 0.290 34 I C 0.572 176.610 176.117 -0.131 0.000 1.069 34 I CA -0.244 60.988 61.300 -0.113 0.000 1.237 34 I CB 0.628 38.566 38.000 -0.104 0.000 1.418 34 I HN 0.500 nan 8.210 nan 0.000 0.481 35 K N 7.140 127.482 120.400 -0.095 0.000 2.378 35 K HA 0.349 4.669 4.320 -0.000 0.000 0.288 35 K C -0.505 176.040 176.600 -0.091 0.000 1.057 35 K CA -0.278 55.959 56.287 -0.082 0.000 0.971 35 K CB 0.463 32.962 32.500 -0.001 0.000 0.975 35 K HN 0.524 nan 8.250 nan 0.000 0.475 36 I N 4.657 125.112 120.570 -0.193 0.000 2.312 36 I HA 0.124 4.294 4.170 -0.000 0.000 0.291 36 I C 0.038 176.140 176.117 -0.025 0.000 1.031 36 I CA -0.028 61.152 61.300 -0.200 0.000 1.293 36 I CB 1.072 38.723 38.000 -0.582 0.000 1.403 36 I HN 0.553 nan 8.210 nan 0.000 0.484 37 E N 5.851 126.072 120.200 0.035 0.000 2.288 37 E HA 0.459 4.809 4.350 -0.000 0.000 0.268 37 E C -0.789 175.869 176.600 0.096 0.000 0.885 37 E CA -1.139 55.314 56.400 0.087 0.000 0.767 37 E CB 2.028 31.766 29.700 0.064 0.000 1.220 37 E HN 0.423 nan 8.360 nan 0.000 0.427 38 R N 2.230 122.798 120.500 0.114 0.000 2.484 38 R HA 0.107 4.447 4.340 -0.000 0.000 0.293 38 R C -2.261 174.077 176.300 0.062 0.000 1.023 38 R CA -1.411 54.744 56.100 0.092 0.000 1.037 38 R CB -0.182 30.169 30.300 0.085 0.000 0.951 38 R HN 0.145 nan 8.270 nan 0.000 0.418 39 P HA -0.062 nan 4.420 nan 0.000 0.264 39 P C 0.600 177.921 177.300 0.035 0.000 1.193 39 P CA 0.917 64.044 63.100 0.045 0.000 0.763 39 P CB 0.702 32.435 31.700 0.054 0.000 0.810 40 G N 1.432 110.251 108.800 0.031 0.000 2.212 40 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.266 40 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.266 40 G C 0.670 175.591 174.900 0.035 0.000 0.978 40 G CA 0.506 45.623 45.100 0.027 0.000 0.632 40 G HN 0.429 nan 8.290 nan 0.000 0.537 41 V N -0.475 119.464 119.914 0.042 0.000 3.134 41 V HA 0.682 4.802 4.120 -0.000 0.000 0.222 41 V C 1.931 178.084 176.094 0.098 0.000 1.247 41 V CA 1.436 63.766 62.300 0.051 0.000 1.281 41 V CB -0.273 31.561 31.823 0.018 0.000 1.169 41 V HN 2.152 nan 8.190 nan 0.000 0.512 42 G N 1.171 110.009 108.800 0.063 0.000 2.860 42 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.553 42 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.553 42 G C -0.536 174.406 174.900 0.070 0.000 1.439 42 G CA 0.018 45.141 45.100 0.039 0.000 0.879 42 G HN 0.454 nan 8.290 nan 0.000 0.545 43 D N -0.688 119.749 120.400 0.063 0.000 2.658 43 D HA 0.067 4.707 4.640 -0.000 0.000 0.230 43 D C 1.776 178.136 176.300 0.101 0.000 1.118 43 D CA 0.754 54.817 54.000 0.105 0.000 0.848 43 D CB 1.373 42.288 40.800 0.192 0.000 1.160 43 D HN 0.772 nan 8.370 nan 0.000 0.497 44 V N 4.017 124.000 119.914 0.116 0.000 2.453 44 V HA -0.297 3.823 4.120 -0.000 0.000 0.252 44 V C 2.346 178.524 176.094 0.139 0.000 1.068 44 V CA 2.945 65.327 62.300 0.136 0.000 1.070 44 V CB -0.592 31.303 31.823 0.120 0.000 0.664 44 V HN 0.869 nan 8.190 nan 0.000 0.461 45 T N -2.392 112.209 114.554 0.078 0.000 2.977 45 T HA -0.207 4.143 4.350 -0.000 0.000 0.271 45 T C 1.855 176.636 174.700 0.134 0.000 1.105 45 T CA 1.270 63.412 62.100 0.070 0.000 1.116 45 T CB -0.582 68.192 68.868 -0.158 0.000 0.878 45 T HN 0.564 nan 8.240 nan 0.000 0.509 46 R N 0.399 120.893 120.500 -0.010 0.000 2.127 46 R HA -0.052 4.288 4.340 -0.000 0.000 0.238 46 R C 2.043 178.171 176.300 -0.288 0.000 1.134 46 R CA 1.584 57.506 56.100 -0.296 0.000 0.975 46 R CB -0.310 29.624 30.300 -0.610 0.000 0.865 46 R HN 0.654 nan 8.270 nan 0.000 0.447 47 H N -0.671 118.392 119.070 -0.012 0.000 2.652 47 H HA 0.186 4.742 4.556 -0.000 0.000 0.274 47 H C 0.036 175.394 175.328 0.050 0.000 1.021 47 H CA -0.038 56.016 56.048 0.010 0.000 1.187 47 H CB 0.645 30.408 29.762 0.002 0.000 1.505 47 H HN 0.187 nan 8.280 nan 0.000 0.530 48 Q N 1.365 121.279 119.800 0.191 0.000 2.322 48 Q HA 0.232 4.572 4.340 -0.000 0.000 0.256 48 Q C 0.198 176.291 176.000 0.155 0.000 0.960 48 Q CA -0.339 55.578 55.803 0.191 0.000 0.934 48 Q CB 1.450 30.352 28.738 0.273 0.000 1.200 48 Q HN 0.321 nan 8.270 nan 0.000 0.435 49 L N 2.181 123.463 121.223 0.097 0.000 3.597 49 L HA -0.288 4.052 4.340 -0.000 0.000 0.440 49 L C -0.121 176.779 176.870 0.050 0.000 1.277 49 L CA 0.210 55.084 54.840 0.056 0.000 0.852 49 L CB -1.536 40.538 42.059 0.025 0.000 1.708 49 L HN 0.650 nan 8.230 nan 0.000 0.885 50 R N 1.614 122.143 120.500 0.049 0.000 2.538 50 R HA -0.008 4.332 4.340 -0.000 0.000 0.282 50 R C 1.313 177.625 176.300 0.020 0.000 1.009 50 R CA 0.640 56.758 56.100 0.029 0.000 1.063 50 R CB 0.431 30.743 30.300 0.020 0.000 0.945 50 R HN 0.361 nan 8.270 nan 0.000 0.414 51 D N 2.871 123.280 120.400 0.015 0.000 2.392 51 D HA 0.012 4.652 4.640 -0.000 0.000 0.206 51 D C 0.453 176.760 176.300 0.011 0.000 1.046 51 D CA 0.436 54.444 54.000 0.014 0.000 0.865 51 D CB 0.449 41.259 40.800 0.015 0.000 0.969 51 D HN 0.294 nan 8.370 nan 0.000 0.509 52 I N 1.681 122.256 120.570 0.007 0.000 2.436 52 I HA 0.270 4.440 4.170 -0.000 0.000 0.289 52 I C -2.502 173.615 176.117 0.000 0.000 1.010 52 I CA -2.439 58.864 61.300 0.005 0.000 1.098 52 I CB 2.257 40.260 38.000 0.004 0.000 1.266 52 I HN -0.375 nan 8.210 nan 0.000 0.434 53 P HA 0.047 nan 4.420 nan 0.000 0.265 53 P C -0.342 176.955 177.300 -0.005 0.000 1.187 53 P CA 0.428 63.531 63.100 0.004 0.000 0.766 53 P CB 0.308 32.013 31.700 0.007 0.000 0.820 54 D N -0.844 119.552 120.400 -0.007 0.000 2.978 54 D HA -0.180 4.460 4.640 -0.000 0.000 0.205 54 D C 0.479 176.750 176.300 -0.049 0.000 1.093 54 D CA 1.312 55.302 54.000 -0.018 0.000 1.006 54 D CB -1.504 39.292 40.800 -0.007 0.000 1.116 54 D HN 0.509 nan 8.370 nan 0.000 0.419 55 I N -3.063 117.472 120.570 -0.059 0.000 3.067 55 I HA 0.460 4.630 4.170 -0.000 0.000 0.312 55 I C -0.133 175.914 176.117 -0.118 0.000 1.073 55 I CA -0.958 60.293 61.300 -0.080 0.000 1.016 55 I CB 1.699 39.672 38.000 -0.044 0.000 1.227 55 I HN -0.388 nan 8.210 nan 0.000 0.456 56 D N 3.120 123.438 120.400 -0.137 0.000 2.533 56 D HA 0.182 4.822 4.640 -0.000 0.000 0.236 56 D C 0.343 176.612 176.300 -0.053 0.000 1.137 56 D CA 0.496 54.406 54.000 -0.150 0.000 0.867 56 D CB 1.223 41.958 40.800 -0.109 0.000 1.170 56 D HN 0.758 nan 8.370 nan 0.000 0.474 57 A N 2.957 125.763 122.820 -0.023 0.000 2.425 57 A HA 0.070 4.390 4.320 -0.000 0.000 0.242 57 A C 1.642 179.267 177.584 0.068 0.000 1.077 57 A CA -0.362 51.698 52.037 0.039 0.000 0.781 57 A CB 0.262 19.318 19.000 0.093 0.000 1.020 57 A HN 0.719 nan 8.150 nan 0.000 0.494 58 L N 0.530 121.771 121.223 0.031 0.000 2.129 58 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 58 L C 2.214 179.157 176.870 0.121 0.000 1.087 58 L CA 1.409 56.250 54.840 0.002 0.000 0.757 58 L CB -0.547 41.522 42.059 0.016 0.000 0.896 58 L HN 0.904 nan 8.230 nan 0.000 0.434 59 Y N -0.106 120.212 120.300 0.029 0.000 2.165 59 Y HA -0.325 4.225 4.550 -0.000 0.000 0.286 59 Y C 2.420 178.352 175.900 0.052 0.000 1.155 59 Y CA 1.277 59.406 58.100 0.047 0.000 1.164 59 Y CB -0.673 37.829 38.460 0.070 0.000 0.978 59 Y HN 0.137 nan 8.280 nan 0.000 0.513 60 F N 0.556 120.545 119.950 0.064 0.000 2.128 60 F HA -0.176 4.351 4.527 0.000 0.000 0.295 60 F C 2.634 178.406 175.800 -0.047 0.000 1.100 60 F CA 2.433 60.407 58.000 -0.043 0.000 1.260 60 F CB -0.608 38.352 39.000 -0.066 0.000 1.009 60 F HN 0.063 nan 8.300 nan 0.000 0.476 61 T N -1.485 113.015 114.554 -0.089 0.000 2.915 61 T HA -0.201 4.149 4.350 -0.000 0.000 0.269 61 T C 1.800 176.435 174.700 -0.109 0.000 1.071 61 T CA 1.504 63.442 62.100 -0.270 0.000 1.132 61 T CB -0.599 67.860 68.868 -0.683 0.000 0.878 61 T HN 0.380 nan 8.240 nan 0.000 0.479 62 M N 0.101 119.702 119.600 0.002 0.000 2.619 62 M HA 0.314 4.794 4.480 -0.000 0.000 0.251 62 M C 1.292 177.626 176.300 0.058 0.000 1.106 62 M CA 0.872 56.276 55.300 0.173 0.000 1.086 62 M CB -0.120 32.599 32.600 0.198 0.000 1.465 62 M HN 0.231 nan 8.290 nan 0.000 0.506 63 L N -1.117 120.031 121.223 -0.125 0.000 2.966 63 L HA 0.184 4.524 4.340 -0.000 0.000 0.262 63 L C 0.829 177.475 176.870 -0.374 0.000 1.165 63 L CA 0.030 54.736 54.840 -0.224 0.000 0.978 63 L CB 0.351 42.291 42.059 -0.199 0.000 1.337 63 L HN 0.221 nan 8.230 nan 0.000 0.563 64 N N -1.050 117.379 118.700 -0.452 0.000 2.232 64 N HA 0.139 4.879 4.740 -0.000 0.000 0.240 64 N C -0.119 175.234 175.510 -0.263 0.000 1.307 64 N CA -0.023 52.724 53.050 -0.506 0.000 0.859 64 N CB 1.125 38.991 38.487 -1.035 0.000 1.260 64 N HN -0.071 nan 8.380 nan 0.000 0.501 65 S N 1.477 117.121 115.700 -0.094 0.000 2.558 65 S HA -0.017 4.453 4.470 -0.000 0.000 0.293 65 S C 0.870 175.521 174.600 0.085 0.000 1.292 65 S CA 0.346 58.626 58.200 0.135 0.000 1.063 65 S CB 0.205 63.675 63.200 0.449 0.000 0.831 65 S HN 0.445 nan 8.310 nan 0.000 0.499 66 N N -0.144 118.638 118.700 0.137 0.000 2.936 66 N HA -0.162 4.578 4.740 -0.000 0.000 0.236 66 N C -0.743 174.768 175.510 0.002 0.000 0.930 66 N CA 1.448 54.564 53.050 0.110 0.000 0.966 66 N CB -0.956 37.658 38.487 0.212 0.000 1.090 66 N HN 0.573 nan 8.380 nan 0.000 0.592 67 K N 0.704 121.082 120.400 -0.036 0.000 2.090 67 K HA 0.452 4.772 4.320 -0.000 0.000 0.249 67 K C 0.216 176.755 176.600 -0.103 0.000 0.995 67 K CA -0.544 55.694 56.287 -0.082 0.000 0.914 67 K CB 1.236 33.680 32.500 -0.094 0.000 1.057 67 K HN 0.048 nan 8.250 nan 0.000 0.462 68 R N 0.398 120.778 120.500 -0.199 0.000 2.540 68 R HA 0.260 4.600 4.340 -0.000 0.000 0.287 68 R C -0.492 175.805 176.300 -0.004 0.000 0.980 68 R CA -0.548 55.310 56.100 -0.404 0.000 0.966 68 R CB 1.840 31.791 30.300 -0.581 0.000 1.106 68 R HN 0.453 nan 8.270 nan 0.000 0.480 69 S N 3.093 118.989 115.700 0.327 0.000 2.478 69 S HA 0.518 4.988 4.470 -0.000 0.000 0.312 69 S C -0.326 174.375 174.600 0.167 0.000 1.094 69 S CA -0.875 57.452 58.200 0.212 0.000 1.081 69 S CB 0.448 63.772 63.200 0.208 0.000 1.007 69 S HN 0.537 nan 8.310 nan 0.000 0.475 70 I N 1.414 122.027 120.570 0.072 0.000 2.474 70 I HA 0.651 4.821 4.170 -0.000 0.000 0.294 70 I C -0.466 175.667 176.117 0.026 0.000 1.005 70 I CA -0.823 60.503 61.300 0.044 0.000 1.113 70 I CB 1.798 39.809 38.000 0.017 0.000 1.289 70 I HN 0.443 nan 8.210 nan 0.000 0.436 71 E N 5.359 125.574 120.200 0.025 0.000 2.194 71 E HA 0.523 4.873 4.350 -0.000 0.000 0.284 71 E C -1.194 175.421 176.600 0.026 0.000 1.035 71 E CA -0.454 55.963 56.400 0.028 0.000 0.836 71 E CB 1.778 31.493 29.700 0.025 0.000 1.070 71 E HN 0.476 nan 8.360 nan 0.000 0.401 72 L N 3.997 125.246 121.223 0.043 0.000 2.543 72 L HA 0.310 4.650 4.340 -0.000 0.000 0.265 72 L C -1.563 175.363 176.870 0.092 0.000 0.945 72 L CA -0.527 54.344 54.840 0.052 0.000 0.869 72 L CB 1.911 43.992 42.059 0.038 0.000 1.294 72 L HN 0.316 nan 8.230 nan 0.000 0.405 73 N N 2.080 120.832 118.700 0.087 0.000 2.500 73 N HA 0.178 4.918 4.740 -0.000 0.000 0.236 73 N C 0.612 176.193 175.510 0.117 0.000 1.022 73 N CA 0.357 53.466 53.050 0.098 0.000 0.935 73 N CB 1.263 39.798 38.487 0.080 0.000 1.147 73 N HN 0.786 nan 8.380 nan 0.000 0.512 74 T N 0.271 114.921 114.554 0.160 0.000 3.160 74 T HA 0.071 4.421 4.350 -0.000 0.000 0.257 74 T C 1.105 175.891 174.700 0.143 0.000 1.147 74 T CA 0.700 62.919 62.100 0.198 0.000 1.064 74 T CB 0.040 69.091 68.868 0.304 0.000 0.949 74 T HN 0.378 nan 8.240 nan 0.000 0.526 75 K N 1.726 122.181 120.400 0.091 0.000 2.426 75 K HA 0.082 4.402 4.320 -0.000 0.000 0.193 75 K C 1.008 177.641 176.600 0.054 0.000 1.028 75 K CA 0.340 56.662 56.287 0.057 0.000 1.047 75 K CB 0.194 32.713 32.500 0.031 0.000 0.821 75 K HN 0.598 nan 8.250 nan 0.000 0.513 76 T N -2.980 111.615 114.554 0.069 0.000 2.902 76 T HA 0.422 4.772 4.350 -0.000 0.000 0.280 76 T C 1.355 176.094 174.700 0.065 0.000 0.992 76 T CA -0.456 61.680 62.100 0.060 0.000 1.015 76 T CB 1.860 70.764 68.868 0.061 0.000 1.044 76 T HN -0.008 nan 8.240 nan 0.000 0.520 77 A N 1.003 123.854 122.820 0.051 0.000 1.883 77 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 77 A C 2.172 179.801 177.584 0.075 0.000 1.186 77 A CA 1.906 53.976 52.037 0.055 0.000 0.624 77 A CB -1.115 17.910 19.000 0.040 0.000 0.822 77 A HN 0.945 nan 8.150 nan 0.000 0.444 78 E N -0.543 119.690 120.200 0.055 0.000 2.072 78 E HA -0.010 4.340 4.350 -0.000 0.000 0.191 78 E C 2.144 178.782 176.600 0.063 0.000 0.985 78 E CA 1.068 57.495 56.400 0.044 0.000 0.801 78 E CB -0.538 29.153 29.700 -0.015 0.000 0.750 78 E HN 0.562 nan 8.360 nan 0.000 0.452 79 G N 0.988 109.832 108.800 0.073 0.000 2.422 79 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.218 79 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.218 79 G C 1.354 176.363 174.900 0.181 0.000 1.146 79 G CA 0.819 45.980 45.100 0.103 0.000 0.769 79 G HN 0.154 nan 8.290 nan 0.000 0.547 80 K N 0.277 120.806 120.400 0.215 0.000 2.097 80 K HA -0.021 4.299 4.320 -0.000 0.000 0.205 80 K C 2.423 179.262 176.600 0.398 0.000 1.050 80 K CA 1.188 57.692 56.287 0.363 0.000 0.938 80 K CB -0.087 32.562 32.500 0.248 0.000 0.718 80 K HN 0.380 nan 8.250 nan 0.000 0.442 81 E N 0.377 120.733 120.200 0.261 0.000 2.106 81 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 81 E C 2.026 178.767 176.600 0.236 0.000 0.984 81 E CA 0.990 57.539 56.400 0.249 0.000 0.806 81 E CB 0.069 29.899 29.700 0.216 0.000 0.750 81 E HN 0.028 nan 8.360 nan 0.000 0.458 82 V N 1.678 121.720 119.914 0.215 0.000 2.343 82 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 82 V C 2.410 178.571 176.094 0.111 0.000 1.051 82 V CA 1.900 64.324 62.300 0.206 0.000 1.036 82 V CB -0.411 31.470 31.823 0.096 0.000 0.654 82 V HN 0.348 nan 8.190 nan 0.000 0.451 83 M N 0.258 119.910 119.600 0.087 0.000 2.080 83 M HA -0.270 4.210 4.480 -0.000 0.000 0.260 83 M C 2.257 178.408 176.300 -0.248 0.000 1.068 83 M CA 2.587 57.871 55.300 -0.027 0.000 1.109 83 M CB -0.290 32.352 32.600 0.070 0.000 1.342 83 M HN 0.461 nan 8.290 nan 0.000 0.405 84 E N 0.252 120.317 120.200 -0.225 0.000 2.085 84 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 84 E C 1.849 178.391 176.600 -0.097 0.000 0.994 84 E CA 1.721 57.988 56.400 -0.222 0.000 0.801 84 E CB -0.036 29.754 29.700 0.151 0.000 0.743 84 E HN 0.570 nan 8.360 nan 0.000 0.453 85 K N 0.044 120.439 120.400 -0.009 0.000 2.097 85 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 85 K C 2.264 178.850 176.600 -0.023 0.000 1.050 85 K CA 1.129 57.413 56.287 -0.005 0.000 0.938 85 K CB -0.077 32.441 32.500 0.030 0.000 0.718 85 K HN 0.189 nan 8.250 nan 0.000 0.442 86 L N 0.763 121.972 121.223 -0.022 0.000 2.042 86 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 86 L C 2.264 179.100 176.870 -0.058 0.000 1.076 86 L CA 1.238 56.056 54.840 -0.038 0.000 0.749 86 L CB -0.391 41.640 42.059 -0.046 0.000 0.893 86 L HN 0.170 nan 8.230 nan 0.000 0.432 87 I N -0.708 119.802 120.570 -0.100 0.000 2.286 87 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 87 I C 2.796 178.873 176.117 -0.066 0.000 1.115 87 I CA 1.073 62.315 61.300 -0.095 0.000 1.392 87 I CB -0.297 37.586 38.000 -0.194 0.000 1.065 87 I HN 0.211 nan 8.210 nan 0.000 0.418 88 R N 0.964 121.422 120.500 -0.070 0.000 2.120 88 R HA -0.156 4.184 4.340 -0.000 0.000 0.234 88 R C 1.806 178.086 176.300 -0.032 0.000 1.123 88 R CA 1.407 57.477 56.100 -0.049 0.000 0.975 88 R CB 0.038 30.311 30.300 -0.045 0.000 0.866 88 R HN 0.415 nan 8.270 nan 0.000 0.446 89 E N -0.587 119.594 120.200 -0.030 0.000 2.447 89 E HA 0.116 4.466 4.350 -0.000 0.000 0.195 89 E C -0.205 176.385 176.600 -0.016 0.000 1.028 89 E CA 0.005 56.391 56.400 -0.023 0.000 0.876 89 E CB 0.766 30.452 29.700 -0.023 0.000 0.885 89 E HN 0.291 nan 8.360 nan 0.000 0.500 90 A N 0.987 123.799 122.820 -0.014 0.000 2.286 90 A HA 0.141 4.461 4.320 -0.000 0.000 0.286 90 A C 0.405 177.997 177.584 0.013 0.000 1.097 90 A CA -0.445 51.590 52.037 -0.004 0.000 0.821 90 A CB 0.637 19.636 19.000 -0.002 0.000 1.076 90 A HN -0.034 nan 8.150 nan 0.000 0.490 91 D N -0.045 120.365 120.400 0.017 0.000 2.262 91 D HA 0.165 4.805 4.640 -0.000 0.000 0.212 91 D C -0.002 176.329 176.300 0.051 0.000 0.964 91 D CA 1.316 55.334 54.000 0.030 0.000 0.875 91 D CB 0.322 41.133 40.800 0.018 0.000 0.996 91 D HN 0.481 nan 8.370 nan 0.000 0.497 92 I N 1.165 121.763 120.570 0.047 0.000 2.619 92 I HA 0.285 4.455 4.170 -0.000 0.000 0.292 92 I C -1.001 175.169 176.117 0.087 0.000 1.100 92 I CA -0.713 60.625 61.300 0.064 0.000 1.043 92 I CB 3.372 41.388 38.000 0.027 0.000 1.239 92 I HN -0.195 nan 8.210 nan 0.000 0.420 93 L N 7.090 128.412 121.223 0.165 0.000 2.356 93 L HA 0.735 5.075 4.340 -0.000 0.000 0.277 93 L C -1.536 175.469 176.870 0.224 0.000 0.996 93 L CA -0.580 54.403 54.840 0.239 0.000 0.822 93 L CB 1.685 43.956 42.059 0.354 0.000 1.256 93 L HN 0.339 nan 8.230 nan 0.000 0.413 94 V N 3.827 123.823 119.914 0.138 0.000 2.495 94 V HA 0.567 4.687 4.120 -0.000 0.000 0.298 94 V C -0.762 175.360 176.094 0.047 0.000 1.031 94 V CA -0.462 61.844 62.300 0.009 0.000 0.871 94 V CB 1.848 33.630 31.823 -0.069 0.000 0.988 94 V HN 0.882 nan 8.190 nan 0.000 0.432 95 E N 2.969 123.123 120.200 -0.078 0.000 2.331 95 E HA 0.530 4.880 4.350 -0.000 0.000 0.275 95 E C -0.691 175.744 176.600 -0.275 0.000 0.895 95 E CA -0.854 55.431 56.400 -0.193 0.000 0.753 95 E CB 1.648 31.288 29.700 -0.100 0.000 1.216 95 E HN 0.510 nan 8.360 nan 0.000 0.434 96 N N 2.579 121.045 118.700 -0.391 0.000 2.517 96 N HA 0.166 4.906 4.740 -0.000 0.000 0.285 96 N C -1.293 174.101 175.510 -0.194 0.000 1.528 96 N CA -0.431 52.469 53.050 -0.250 0.000 0.892 96 N CB -0.256 38.114 38.487 -0.195 0.000 1.356 96 N HN 0.250 nan 8.380 nan 0.000 0.495 97 F N 1.950 121.858 119.950 -0.069 0.000 2.403 97 F HA 0.239 4.766 4.527 0.000 0.000 0.320 97 F C 1.655 177.394 175.800 -0.101 0.000 1.176 97 F CA -0.683 57.244 58.000 -0.121 0.000 1.206 97 F CB 0.169 39.035 39.000 -0.224 0.000 1.235 97 F HN 0.196 nan 8.300 nan 0.000 0.565 98 H N -0.137 119.063 119.070 0.215 0.000 2.998 98 H HA 0.156 4.712 4.556 -0.000 0.000 0.353 98 H C -2.769 172.608 175.328 0.082 0.000 1.099 98 H CA -2.311 53.794 56.048 0.096 0.000 1.393 98 H CB -0.997 28.805 29.762 0.067 0.000 1.343 98 H HN 0.187 nan 8.280 nan 0.000 0.609 99 P HA 0.010 nan 4.420 nan 0.000 0.263 99 P C 1.178 178.629 177.300 0.252 0.000 1.175 99 P CA 2.024 65.252 63.100 0.214 0.000 0.761 99 P CB 0.498 32.296 31.700 0.163 0.000 0.794 100 G N 2.583 111.404 108.800 0.034 0.000 2.363 100 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.238 100 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.238 100 G C 1.316 175.921 174.900 -0.492 0.000 1.062 100 G CA 0.717 45.661 45.100 -0.261 0.000 0.629 100 G HN 0.672 nan 8.290 nan 0.000 0.514 101 A N 0.429 123.085 122.820 -0.273 0.000 1.859 101 A HA 0.131 4.451 4.320 -0.000 0.000 0.217 101 A C 2.376 179.766 177.584 -0.323 0.000 1.198 101 A CA 2.417 54.191 52.037 -0.438 0.000 0.629 101 A CB -0.483 17.971 19.000 -0.910 0.000 0.830 101 A HN 1.271 nan 8.150 nan 0.000 0.446 102 I N -0.648 119.828 120.570 -0.157 0.000 2.394 102 I HA -0.194 3.975 4.170 -0.000 0.000 0.251 102 I C 1.558 177.634 176.117 -0.068 0.000 1.136 102 I CA 1.527 62.779 61.300 -0.079 0.000 1.425 102 I CB -0.207 37.840 38.000 0.079 0.000 1.079 102 I HN 0.268 nan 8.210 nan 0.000 0.425 103 D N 0.314 120.649 120.400 -0.109 0.000 2.092 103 D HA -0.252 4.388 4.640 -0.000 0.000 0.193 103 D C 1.790 178.090 176.300 -0.001 0.000 0.994 103 D CA 1.699 55.653 54.000 -0.077 0.000 0.828 103 D CB -0.662 40.048 40.800 -0.150 0.000 0.963 103 D HN 0.546 nan 8.370 nan 0.000 0.450 104 H N -0.887 118.173 119.070 -0.015 0.000 2.568 104 H HA 0.082 4.638 4.556 -0.000 0.000 0.281 104 H C 1.427 176.720 175.328 -0.057 0.000 1.028 104 H CA -0.020 56.008 56.048 -0.034 0.000 1.199 104 H CB -0.065 29.685 29.762 -0.020 0.000 1.352 104 H HN 0.131 nan 8.280 nan 0.000 0.605 105 M N -0.929 118.692 119.600 0.034 0.000 2.441 105 M HA 0.167 4.647 4.480 -0.000 0.000 0.244 105 M C 1.307 177.553 176.300 -0.089 0.000 1.122 105 M CA 0.518 55.823 55.300 0.007 0.000 1.041 105 M CB 1.177 33.807 32.600 0.050 0.000 1.438 105 M HN 0.452 nan 8.290 nan 0.000 0.484 106 G N 0.900 109.618 108.800 -0.136 0.000 2.141 106 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.231 106 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.231 106 G C -0.254 174.345 174.900 -0.501 0.000 0.984 106 G CA -0.558 44.338 45.100 -0.341 0.000 0.660 106 G HN 0.429 nan 8.290 nan 0.000 0.525 107 F N 1.505 121.528 119.950 0.122 0.000 2.691 107 F HA 0.532 5.059 4.527 -0.000 0.000 0.371 107 F C 0.586 176.411 175.800 0.041 0.000 1.159 107 F CA -0.530 57.581 58.000 0.185 0.000 1.174 107 F CB 1.782 40.816 39.000 0.057 0.000 1.419 107 F HN 0.036 nan 8.300 nan 0.000 0.514 108 T N 2.165 116.833 114.554 0.189 0.000 2.913 108 T HA -0.038 4.312 4.350 -0.000 0.000 0.287 108 T C 1.204 175.973 174.700 0.114 0.000 1.008 108 T CA -0.308 61.860 62.100 0.114 0.000 1.067 108 T CB 0.764 69.683 68.868 0.085 0.000 0.996 108 T HN 0.776 nan 8.240 nan 0.000 0.513 109 W N 3.001 124.241 121.300 -0.101 0.000 2.275 109 W HA -0.320 4.340 4.660 -0.000 0.000 0.321 109 W C 1.351 177.860 176.519 -0.017 0.000 1.269 109 W CA 2.065 59.343 57.345 -0.112 0.000 1.274 109 W CB -0.020 29.466 29.460 0.043 0.000 1.141 109 W HN 0.847 nan 8.180 nan 0.000 0.493 110 E N -1.245 118.861 120.200 -0.156 0.000 2.160 110 E HA -0.265 4.085 4.350 -0.000 0.000 0.195 110 E C 2.066 178.577 176.600 -0.149 0.000 0.991 110 E CA 1.816 58.052 56.400 -0.273 0.000 0.810 110 E CB -0.878 28.767 29.700 -0.092 0.000 0.742 110 E HN 0.522 nan 8.360 nan 0.000 0.466 111 H N -0.402 118.591 119.070 -0.129 0.000 2.384 111 H HA 0.045 4.601 4.556 -0.000 0.000 0.300 111 H C 2.057 177.366 175.328 -0.032 0.000 1.057 111 H CA 0.835 56.851 56.048 -0.054 0.000 1.370 111 H CB 0.133 29.900 29.762 0.008 0.000 1.417 111 H HN 0.099 nan 8.280 nan 0.000 0.527 112 I N 1.311 121.819 120.570 -0.104 0.000 2.143 112 I HA -0.381 3.789 4.170 -0.000 0.000 0.245 112 I C 2.646 178.616 176.117 -0.245 0.000 1.068 112 I CA 1.573 62.778 61.300 -0.159 0.000 1.326 112 I CB -0.330 37.641 38.000 -0.049 0.000 1.028 112 I HN 0.412 nan 8.210 nan 0.000 0.412 113 Q N 0.046 119.574 119.800 -0.452 0.000 2.084 113 Q HA -0.254 4.086 4.340 -0.000 0.000 0.202 113 Q C 2.223 178.074 176.000 -0.248 0.000 0.978 113 Q CA 1.626 57.148 55.803 -0.468 0.000 0.844 113 Q CB -0.111 28.193 28.738 -0.723 0.000 0.898 113 Q HN 0.548 nan 8.270 nan 0.000 0.426 114 E N 0.295 120.375 120.200 -0.200 0.000 2.047 114 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 114 E C 1.994 178.528 176.600 -0.109 0.000 0.987 114 E CA 0.788 57.121 56.400 -0.112 0.000 0.799 114 E CB -0.018 29.665 29.700 -0.029 0.000 0.752 114 E HN 0.339 nan 8.360 nan 0.000 0.449 115 I N 0.751 121.219 120.570 -0.169 0.000 2.163 115 I HA -0.217 3.953 4.170 -0.000 0.000 0.243 115 I C 1.108 177.170 176.117 -0.092 0.000 1.085 115 I CA 0.799 62.015 61.300 -0.140 0.000 1.347 115 I CB -0.014 37.864 38.000 -0.204 0.000 1.044 115 I HN 0.029 nan 8.210 nan 0.000 0.408 116 N N 0.037 118.683 118.700 -0.090 0.000 2.621 116 N HA 0.162 4.902 4.740 -0.000 0.000 0.271 116 N C -2.226 173.263 175.510 -0.034 0.000 1.181 116 N CA -1.669 51.352 53.050 -0.048 0.000 0.805 116 N CB 1.311 39.782 38.487 -0.027 0.000 1.351 116 N HN -0.168 nan 8.380 nan 0.000 0.539 117 P HA 0.027 nan 4.420 nan 0.000 0.234 117 P C 0.594 177.910 177.300 0.025 0.000 1.167 117 P CA 0.589 63.672 63.100 -0.028 0.000 0.763 117 P CB 0.495 32.172 31.700 -0.038 0.000 0.835 118 R N -0.980 119.537 120.500 0.029 0.000 2.280 118 R HA 0.198 4.538 4.340 -0.000 0.000 0.195 118 R C 0.952 177.300 176.300 0.079 0.000 0.935 118 R CA -0.405 55.721 56.100 0.043 0.000 1.033 118 R CB -0.177 30.135 30.300 0.020 0.000 0.964 118 R HN 0.200 nan 8.270 nan 0.000 0.489 119 L N 1.792 123.079 121.223 0.107 0.000 2.416 119 L HA 0.224 4.564 4.340 -0.000 0.000 0.272 119 L C -0.457 176.552 176.870 0.232 0.000 1.161 119 L CA 0.110 55.038 54.840 0.147 0.000 0.845 119 L CB 0.650 42.796 42.059 0.144 0.000 1.119 119 L HN -0.049 nan 8.230 nan 0.000 0.464 120 I N 5.503 126.176 120.570 0.172 0.000 2.315 120 I HA 0.191 4.361 4.170 -0.000 0.000 0.291 120 I C -0.735 175.486 176.117 0.174 0.000 1.006 120 I CA -0.194 61.194 61.300 0.148 0.000 1.265 120 I CB 0.970 39.014 38.000 0.073 0.000 1.387 120 I HN 0.451 nan 8.210 nan 0.000 0.475 121 F N 6.231 126.131 119.950 -0.082 0.000 2.388 121 F HA 0.711 5.238 4.527 -0.000 0.000 0.358 121 F C 0.360 176.051 175.800 -0.182 0.000 1.122 121 F CA -1.114 56.818 58.000 -0.113 0.000 1.056 121 F CB 0.996 39.902 39.000 -0.157 0.000 1.155 121 F HN 0.369 nan 8.300 nan 0.000 0.461 122 G N 3.302 111.789 108.800 -0.521 0.000 2.372 122 G HA2 0.483 4.443 3.960 -0.000 0.000 0.323 122 G HA3 0.483 4.443 3.960 -0.000 0.000 0.323 122 G C -1.422 173.031 174.900 -0.746 0.000 1.152 122 G CA -0.645 44.140 45.100 -0.525 0.000 0.906 122 G HN 0.735 nan 8.290 nan 0.000 0.460 123 S N 1.962 117.269 115.700 -0.654 0.000 2.614 123 S HA 0.629 5.099 4.470 -0.000 0.000 0.288 123 S C -0.596 173.830 174.600 -0.291 0.000 1.137 123 S CA -0.692 57.190 58.200 -0.530 0.000 0.992 123 S CB 0.758 63.583 63.200 -0.626 0.000 1.026 123 S HN 0.453 nan 8.310 nan 0.000 0.486 124 I N 4.729 125.168 120.570 -0.218 0.000 2.412 124 I HA 0.570 4.740 4.170 -0.000 0.000 0.296 124 I C -0.135 175.909 176.117 -0.122 0.000 0.987 124 I CA -0.685 60.519 61.300 -0.160 0.000 1.180 124 I CB 1.492 39.402 38.000 -0.151 0.000 1.340 124 I HN 0.460 nan 8.210 nan 0.000 0.455 125 K N 3.147 123.486 120.400 -0.103 0.000 2.466 125 K HA 0.403 4.723 4.320 -0.000 0.000 0.260 125 K C 0.646 177.176 176.600 -0.117 0.000 1.011 125 K CA -0.675 55.574 56.287 -0.063 0.000 0.871 125 K CB 1.647 34.146 32.500 -0.001 0.000 1.404 125 K HN 0.667 nan 8.250 nan 0.000 0.450 126 G N 0.261 108.995 108.800 -0.109 0.000 2.408 126 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.217 126 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.217 126 G C 0.032 174.513 174.900 -0.700 0.000 1.150 126 G CA 1.020 45.903 45.100 -0.362 0.000 0.776 126 G HN 0.314 nan 8.290 nan 0.000 0.542 127 F N -0.779 119.182 119.950 0.018 0.000 2.626 127 F HA 0.391 4.918 4.527 -0.000 0.000 0.311 127 F C -0.232 175.580 175.800 0.020 0.000 1.088 127 F CA -1.361 56.664 58.000 0.041 0.000 0.949 127 F CB 1.574 40.637 39.000 0.105 0.000 1.322 127 F HN 0.089 nan 8.300 nan 0.000 0.461 128 D N 0.046 120.568 120.400 0.203 0.000 2.360 128 D HA 0.117 4.757 4.640 -0.000 0.000 0.242 128 D C 1.023 177.383 176.300 0.100 0.000 1.184 128 D CA -0.151 53.910 54.000 0.102 0.000 0.930 128 D CB 0.876 41.716 40.800 0.067 0.000 1.161 128 D HN 0.782 nan 8.370 nan 0.000 0.447 129 E N 0.122 120.359 120.200 0.061 0.000 2.204 129 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 129 E C 0.783 177.408 176.600 0.041 0.000 0.990 129 E CA 0.799 57.232 56.400 0.055 0.000 0.821 129 E CB -0.333 29.396 29.700 0.047 0.000 0.750 129 E HN 0.418 nan 8.360 nan 0.000 0.477 130 C N 1.285 120.603 119.300 0.031 0.000 2.693 130 C HA 0.312 4.772 4.460 -0.000 0.000 0.286 130 C C 1.015 175.997 174.990 -0.013 0.000 1.277 130 C CA -0.477 58.546 59.018 0.009 0.000 1.705 130 C CB -1.253 26.491 27.740 0.006 0.000 1.879 130 C HN 0.386 nan 8.230 nan 0.000 0.607 131 S N 2.457 118.159 115.700 0.004 0.000 2.564 131 S HA 0.149 4.619 4.470 -0.000 0.000 0.278 131 S C -0.789 173.717 174.600 -0.157 0.000 1.333 131 S CA -0.684 57.486 58.200 -0.051 0.000 1.048 131 S CB 0.890 64.129 63.200 0.066 0.000 0.900 131 S HN 0.334 nan 8.310 nan 0.000 0.505 132 P HA -0.047 nan 4.420 nan 0.000 0.226 132 P C 0.059 177.106 177.300 -0.421 0.000 1.153 132 P CA 1.202 64.063 63.100 -0.398 0.000 0.777 132 P CB -0.170 31.189 31.700 -0.568 0.000 0.794 133 Y N -1.400 118.712 120.300 -0.314 0.000 2.571 133 Y HA 0.137 4.687 4.550 -0.000 0.000 0.275 133 Y C 2.243 177.945 175.900 -0.329 0.000 1.179 133 Y CA -0.633 57.134 58.100 -0.555 0.000 1.242 133 Y CB -0.130 37.481 38.460 -1.414 0.000 1.126 133 Y HN -0.239 nan 8.280 nan 0.000 0.524 134 V N 1.327 121.243 119.914 0.002 0.000 2.439 134 V HA -0.326 3.794 4.120 -0.000 0.000 0.253 134 V C 1.286 177.460 176.094 0.135 0.000 1.074 134 V CA 2.319 64.686 62.300 0.112 0.000 1.076 134 V CB -0.101 31.763 31.823 0.068 0.000 0.664 134 V HN 0.560 nan 8.190 nan 0.000 0.461 135 N N -0.528 118.225 118.700 0.088 0.000 2.236 135 N HA 0.138 4.878 4.740 -0.000 0.000 0.196 135 N C 0.172 175.736 175.510 0.090 0.000 1.114 135 N CA 0.127 53.229 53.050 0.088 0.000 0.859 135 N CB 0.710 39.230 38.487 0.055 0.000 0.982 135 N HN 0.359 nan 8.380 nan 0.000 0.493 136 V N 2.077 122.055 119.914 0.107 0.000 2.637 136 V HA 0.016 4.136 4.120 -0.000 0.000 0.296 136 V C 0.744 176.953 176.094 0.191 0.000 1.046 136 V CA -0.190 62.178 62.300 0.112 0.000 1.066 136 V CB 0.573 32.405 31.823 0.015 0.000 0.968 136 V HN 0.015 nan 8.190 nan 0.000 0.483 137 K N 3.291 123.762 120.400 0.118 0.000 2.270 137 K HA 0.630 4.950 4.320 -0.000 0.000 0.276 137 K C -0.136 176.504 176.600 0.067 0.000 1.023 137 K CA -0.027 56.300 56.287 0.068 0.000 0.955 137 K CB 1.035 33.560 32.500 0.042 0.000 0.975 137 K HN 0.843 nan 8.250 nan 0.000 0.471 138 A N 3.271 126.052 122.820 -0.064 0.000 2.374 138 A HA 0.529 4.849 4.320 -0.000 0.000 0.305 138 A C -1.604 175.824 177.584 -0.260 0.000 1.053 138 A CA -0.640 51.358 52.037 -0.065 0.000 0.726 138 A CB 0.529 19.458 19.000 -0.117 0.000 1.229 138 A HN 0.639 nan 8.150 nan 0.000 0.431 139 Y N 0.215 120.528 120.300 0.022 0.000 2.534 139 Y HA 0.399 4.949 4.550 -0.000 0.000 0.329 139 Y C 1.642 177.540 175.900 -0.003 0.000 1.154 139 Y CA 0.148 58.260 58.100 0.021 0.000 1.192 139 Y CB 1.271 39.754 38.460 0.038 0.000 1.275 139 Y HN 0.982 nan 8.280 nan 0.000 0.491 140 E N 1.113 121.418 120.200 0.174 0.000 2.239 140 E HA -0.380 3.970 4.350 -0.000 0.000 0.240 140 E C 1.166 177.799 176.600 0.055 0.000 1.079 140 E CA 2.764 59.218 56.400 0.090 0.000 0.991 140 E CB -0.303 29.460 29.700 0.105 0.000 0.863 140 E HN 0.720 nan 8.360 nan 0.000 0.491 141 N N -0.808 117.937 118.700 0.074 0.000 2.396 141 N HA -0.050 4.690 4.740 -0.000 0.000 0.180 141 N C 1.710 177.245 175.510 0.043 0.000 1.028 141 N CA 1.020 54.097 53.050 0.044 0.000 0.893 141 N CB -0.031 38.477 38.487 0.036 0.000 0.967 141 N HN 0.128 nan 8.380 nan 0.000 0.440 142 V N 1.210 121.162 119.914 0.065 0.000 2.307 142 V HA -0.147 3.973 4.120 -0.000 0.000 0.245 142 V C 2.402 178.510 176.094 0.023 0.000 1.045 142 V CA 1.732 64.070 62.300 0.063 0.000 1.024 142 V CB -0.938 30.950 31.823 0.108 0.000 0.651 142 V HN 0.258 nan 8.190 nan 0.000 0.449 143 A N -0.799 121.991 122.820 -0.050 0.000 1.940 143 A HA -0.293 4.027 4.320 -0.000 0.000 0.219 143 A C 2.188 179.740 177.584 -0.054 0.000 1.176 143 A CA 1.969 53.930 52.037 -0.128 0.000 0.631 143 A CB -0.487 18.407 19.000 -0.176 0.000 0.814 143 A HN 0.629 nan 8.150 nan 0.000 0.446 144 Q N -0.791 118.997 119.800 -0.021 0.000 2.084 144 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 144 Q C 2.474 178.482 176.000 0.014 0.000 0.978 144 Q CA 1.302 57.102 55.803 -0.005 0.000 0.844 144 Q CB -0.376 28.363 28.738 0.002 0.000 0.898 144 Q HN 0.700 nan 8.270 nan 0.000 0.426 145 A N 1.134 123.968 122.820 0.024 0.000 1.877 145 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 145 A C 2.245 179.863 177.584 0.056 0.000 1.186 145 A CA 1.720 53.779 52.037 0.036 0.000 0.620 145 A CB -0.690 18.330 19.000 0.032 0.000 0.822 145 A HN 0.394 nan 8.150 nan 0.000 0.443 146 A N -1.148 121.719 122.820 0.077 0.000 2.067 146 A HA 0.304 4.624 4.320 -0.000 0.000 0.217 146 A C 2.072 179.727 177.584 0.119 0.000 1.156 146 A CA 1.432 53.557 52.037 0.147 0.000 0.683 146 A CB -0.700 18.491 19.000 0.320 0.000 0.808 146 A HN 0.743 nan 8.150 nan 0.000 0.455 147 G N -2.299 106.532 108.800 0.051 0.000 3.088 147 G HA2 0.384 4.344 3.960 -0.000 0.000 0.217 147 G HA3 0.384 4.344 3.960 -0.000 0.000 0.217 147 G C 1.058 175.975 174.900 0.030 0.000 1.159 147 G CA 0.515 45.630 45.100 0.025 0.000 0.760 147 G HN 1.529 nan 8.290 nan 0.000 0.550 148 G N -0.701 108.123 108.800 0.041 0.000 2.195 148 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.224 148 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.224 148 G C 1.405 176.329 174.900 0.040 0.000 0.990 148 G CA 0.966 46.093 45.100 0.045 0.000 0.639 148 G HN 1.058 nan 8.290 nan 0.000 0.514 149 A N 0.693 123.529 122.820 0.026 0.000 1.873 149 A HA 0.453 4.773 4.320 -0.000 0.000 0.215 149 A C 2.815 180.413 177.584 0.023 0.000 1.186 149 A CA 2.843 54.891 52.037 0.020 0.000 0.616 149 A CB -0.889 18.113 19.000 0.005 0.000 0.823 149 A HN 1.746 nan 8.150 nan 0.000 0.442 150 A N -0.762 122.073 122.820 0.024 0.000 1.930 150 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 150 A C 2.449 180.055 177.584 0.038 0.000 1.175 150 A CA 2.045 54.097 52.037 0.025 0.000 0.627 150 A CB -0.964 18.051 19.000 0.024 0.000 0.815 150 A HN 0.628 nan 8.150 nan 0.000 0.443 151 S N -0.202 115.527 115.700 0.049 0.000 2.387 151 S HA -0.166 4.304 4.470 -0.000 0.000 0.230 151 S C 1.759 176.407 174.600 0.080 0.000 1.035 151 S CA 2.426 60.664 58.200 0.064 0.000 1.014 151 S CB -0.491 62.750 63.200 0.069 0.000 0.836 151 S HN 0.807 nan 8.310 nan 0.000 0.466 152 T N -2.083 112.516 114.554 0.075 0.000 3.085 152 T HA 0.331 4.681 4.350 -0.000 0.000 0.264 152 T C 0.261 174.998 174.700 0.062 0.000 1.019 152 T CA -0.318 61.842 62.100 0.100 0.000 0.910 152 T CB 0.417 69.354 68.868 0.114 0.000 1.059 152 T HN 0.157 nan 8.240 nan 0.000 0.542 153 T N 1.736 116.306 114.554 0.027 0.000 2.823 153 T HA 0.702 5.052 4.350 -0.000 0.000 0.279 153 T C 0.412 175.097 174.700 -0.026 0.000 0.998 153 T CA 0.227 62.316 62.100 -0.018 0.000 0.994 153 T CB 1.301 70.157 68.868 -0.020 0.000 0.960 153 T HN 0.780 nan 8.240 nan 0.000 0.448 154 G N 2.144 110.894 108.800 -0.083 0.000 2.352 154 G HA2 0.075 4.035 3.960 -0.000 0.000 0.324 154 G HA3 0.075 4.035 3.960 -0.000 0.000 0.324 154 G C -1.539 173.247 174.900 -0.190 0.000 1.249 154 G CA -1.037 44.025 45.100 -0.063 0.000 1.053 154 G HN 0.539 nan 8.290 nan 0.000 0.492 155 F N 0.658 120.486 119.950 -0.204 0.000 2.432 155 F HA 0.531 5.058 4.527 0.000 0.000 0.329 155 F C 1.598 177.234 175.800 -0.272 0.000 1.076 155 F CA 0.285 58.028 58.000 -0.429 0.000 1.018 155 F CB 1.217 39.790 39.000 -0.711 0.000 1.201 155 F HN 0.757 nan 8.300 nan 0.000 0.489 156 W N 0.128 121.563 121.300 0.226 0.000 2.350 156 W HA -0.137 4.523 4.660 -0.000 0.000 0.289 156 W C 1.028 177.624 176.519 0.129 0.000 1.215 156 W CA 1.194 58.629 57.345 0.149 0.000 1.236 156 W CB -0.927 28.606 29.460 0.122 0.000 1.130 156 W HN 0.419 nan 8.180 nan 0.000 0.541 157 D N -0.351 119.991 120.400 -0.098 0.000 2.388 157 D HA 0.309 4.949 4.640 -0.000 0.000 0.221 157 D C 0.775 177.052 176.300 -0.038 0.000 1.133 157 D CA 0.189 54.199 54.000 0.017 0.000 0.831 157 D CB -0.283 40.535 40.800 0.031 0.000 0.962 157 D HN 0.185 nan 8.370 nan 0.000 0.502 158 G N 0.240 109.023 108.800 -0.028 0.000 3.140 158 G HA2 0.614 4.574 3.960 -0.000 0.000 0.271 158 G HA3 0.614 4.574 3.960 -0.000 0.000 0.271 158 G C -2.828 172.084 174.900 0.020 0.000 1.370 158 G CA -1.415 43.675 45.100 -0.016 0.000 1.014 158 G HN -0.039 nan 8.290 nan 0.000 0.541 159 P HA 0.356 nan 4.420 nan 0.000 0.276 159 P C -2.735 174.584 177.300 0.031 0.000 1.261 159 P CA -1.281 61.834 63.100 0.024 0.000 0.800 159 P CB 0.316 32.024 31.700 0.013 0.000 1.066 160 P HA 0.096 nan 4.420 nan 0.000 0.265 160 P C -0.446 176.866 177.300 0.020 0.000 1.187 160 P CA 0.682 63.802 63.100 0.033 0.000 0.766 160 P CB 0.291 32.012 31.700 0.035 0.000 0.820 161 L N 2.651 123.882 121.223 0.014 0.000 2.386 161 L HA 0.420 4.760 4.340 -0.000 0.000 0.271 161 L C -0.082 176.787 176.870 -0.001 0.000 0.993 161 L CA -1.262 53.580 54.840 0.003 0.000 0.819 161 L CB 2.299 44.355 42.059 -0.004 0.000 1.294 161 L HN 0.164 nan 8.230 nan 0.000 0.414 162 V N 1.052 120.965 119.914 -0.003 0.000 2.834 162 V HA 0.455 4.575 4.120 -0.000 0.000 0.301 162 V C 0.260 176.346 176.094 -0.013 0.000 1.066 162 V CA -0.345 61.952 62.300 -0.004 0.000 1.052 162 V CB 1.590 33.413 31.823 0.000 0.000 1.021 162 V HN 0.837 nan 8.190 nan 0.000 0.480 163 S N 2.706 118.398 115.700 -0.014 0.000 2.554 163 S HA 0.642 5.112 4.470 -0.000 0.000 0.278 163 S C 1.264 175.853 174.600 -0.017 0.000 1.242 163 S CA -0.107 58.080 58.200 -0.022 0.000 1.051 163 S CB 1.303 64.489 63.200 -0.022 0.000 0.986 163 S HN 1.604 nan 8.310 nan 0.000 0.502 164 A N 4.144 126.951 122.820 -0.023 0.000 1.972 164 A HA 0.282 4.602 4.320 -0.000 0.000 0.219 164 A C 1.316 178.893 177.584 -0.012 0.000 1.169 164 A CA 1.291 53.316 52.037 -0.019 0.000 0.635 164 A CB -1.213 17.773 19.000 -0.024 0.000 0.810 164 A HN 1.264 nan 8.150 nan 0.000 0.446 165 A N -0.412 122.401 122.820 -0.012 0.000 2.462 165 A HA 0.520 4.840 4.320 -0.000 0.000 0.243 165 A C 0.767 178.354 177.584 0.005 0.000 1.076 165 A CA 0.208 52.243 52.037 -0.003 0.000 0.773 165 A CB -0.050 18.946 19.000 -0.007 0.000 1.010 165 A HN 1.339 nan 8.150 nan 0.000 0.493 166 A N 2.932 125.761 122.820 0.016 0.000 3.048 166 A HA 0.401 4.721 4.320 -0.000 0.000 0.264 166 A C 1.030 178.624 177.584 0.017 0.000 1.796 166 A CA -0.290 51.762 52.037 0.024 0.000 1.445 166 A CB -0.973 18.052 19.000 0.042 0.000 1.074 166 A HN 0.839 nan 8.150 nan 0.000 0.621 167 L N 0.499 121.725 121.223 0.005 0.000 2.131 167 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 167 L C 2.554 179.408 176.870 -0.027 0.000 1.092 167 L CA 1.488 56.324 54.840 -0.006 0.000 0.759 167 L CB -0.336 41.715 42.059 -0.014 0.000 0.903 167 L HN 0.627 nan 8.230 nan 0.000 0.435 168 G N -1.159 107.625 108.800 -0.025 0.000 2.492 168 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.214 168 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.214 168 G C 0.956 175.830 174.900 -0.044 0.000 1.147 168 G CA 0.238 45.306 45.100 -0.052 0.000 0.809 168 G HN 0.216 nan 8.290 nan 0.000 0.533 169 D N 0.392 120.789 120.400 -0.005 0.000 2.634 169 D HA 0.087 4.727 4.640 -0.000 0.000 0.262 169 D C 2.738 179.038 176.300 -0.000 0.000 1.354 169 D CA 0.727 54.729 54.000 0.003 0.000 1.028 169 D CB -0.470 40.363 40.800 0.054 0.000 1.061 169 D HN 0.051 nan 8.370 nan 0.000 0.387 170 S N 0.766 116.478 115.700 0.020 0.000 2.382 170 S HA -0.179 4.291 4.470 -0.000 0.000 0.228 170 S C 1.650 176.265 174.600 0.025 0.000 1.027 170 S CA 1.199 59.406 58.200 0.013 0.000 0.991 170 S CB -0.365 62.851 63.200 0.027 0.000 0.823 170 S HN 0.232 nan 8.310 nan 0.000 0.469 171 N N 1.275 120.000 118.700 0.042 0.000 2.069 171 N HA -0.123 4.617 4.740 -0.000 0.000 0.191 171 N C 1.540 177.146 175.510 0.161 0.000 1.031 171 N CA 2.260 55.372 53.050 0.102 0.000 0.852 171 N CB -0.664 37.867 38.487 0.074 0.000 1.018 171 N HN 0.291 nan 8.380 nan 0.000 0.423 172 T N -1.183 113.390 114.554 0.031 0.000 2.746 172 T HA -0.017 4.333 4.350 -0.000 0.000 0.267 172 T C 1.795 176.504 174.700 0.015 0.000 1.039 172 T CA 1.298 63.391 62.100 -0.013 0.000 1.142 172 T CB -0.992 67.824 68.868 -0.086 0.000 0.866 172 T HN 0.471 nan 8.240 nan 0.000 0.444 173 G N 1.820 110.613 108.800 -0.011 0.000 2.440 173 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 173 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 173 G C 1.524 176.411 174.900 -0.022 0.000 1.154 173 G CA 0.752 45.828 45.100 -0.041 0.000 0.767 173 G HN 0.289 nan 8.290 nan 0.000 0.552 174 M N 0.360 119.967 119.600 0.012 0.000 2.159 174 M HA 0.003 4.483 4.480 -0.000 0.000 0.263 174 M C 2.154 178.436 176.300 -0.030 0.000 1.063 174 M CA 0.927 56.219 55.300 -0.013 0.000 1.110 174 M CB -1.475 31.114 32.600 -0.019 0.000 1.374 174 M HN 0.355 nan 8.290 nan 0.000 0.411 175 H N -0.647 118.401 119.070 -0.037 0.000 2.357 175 H HA -0.101 4.455 4.556 0.000 0.000 0.301 175 H C 2.178 177.477 175.328 -0.049 0.000 1.082 175 H CA 1.387 57.413 56.048 -0.037 0.000 1.342 175 H CB -0.145 29.591 29.762 -0.044 0.000 1.389 175 H HN 0.214 nan 8.280 nan 0.000 0.511 176 L N 0.983 122.232 121.223 0.043 0.000 2.046 176 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 176 L C 2.430 179.279 176.870 -0.035 0.000 1.077 176 L CA 0.982 55.804 54.840 -0.030 0.000 0.747 176 L CB -0.664 41.348 42.059 -0.078 0.000 0.896 176 L HN 0.098 nan 8.230 nan 0.000 0.432 177 L N -0.207 120.997 121.223 -0.032 0.000 2.021 177 L HA -0.269 4.071 4.340 -0.000 0.000 0.215 177 L C 2.373 179.252 176.870 0.016 0.000 1.074 177 L CA 2.077 56.907 54.840 -0.017 0.000 0.760 177 L CB -0.701 41.344 42.059 -0.022 0.000 0.889 177 L HN 0.325 nan 8.230 nan 0.000 0.433 178 I N -0.463 120.109 120.570 0.003 0.000 2.151 178 I HA -0.294 3.876 4.170 -0.000 0.000 0.243 178 I C 2.510 178.629 176.117 0.004 0.000 1.080 178 I CA 1.625 62.927 61.300 0.003 0.000 1.339 178 I CB -1.144 36.831 38.000 -0.041 0.000 1.039 178 I HN 0.455 nan 8.210 nan 0.000 0.409 179 G N 0.729 109.525 108.800 -0.007 0.000 2.440 179 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.218 179 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.218 179 G C 1.691 176.585 174.900 -0.011 0.000 1.154 179 G CA 0.608 45.699 45.100 -0.015 0.000 0.767 179 G HN 0.289 nan 8.290 nan 0.000 0.552 180 L N -0.200 121.015 121.223 -0.013 0.000 2.056 180 L HA 0.020 4.360 4.340 -0.000 0.000 0.207 180 L C 2.907 179.792 176.870 0.026 0.000 1.078 180 L CA 0.516 55.354 54.840 -0.004 0.000 0.749 180 L CB -0.401 41.649 42.059 -0.015 0.000 0.901 180 L HN 0.198 nan 8.230 nan 0.000 0.433 181 L N -0.375 120.873 121.223 0.041 0.000 2.056 181 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 181 L C 2.910 179.804 176.870 0.040 0.000 1.078 181 L CA 1.098 55.971 54.840 0.054 0.000 0.749 181 L CB -0.773 41.334 42.059 0.080 0.000 0.901 181 L HN 0.213 nan 8.230 nan 0.000 0.433 182 A N 0.199 123.037 122.820 0.029 0.000 1.933 182 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 182 A C 2.522 180.140 177.584 0.056 0.000 1.175 182 A CA 1.748 53.798 52.037 0.023 0.000 0.628 182 A CB -0.667 18.331 19.000 -0.003 0.000 0.814 182 A HN 0.400 nan 8.150 nan 0.000 0.444 183 A N -0.462 122.394 122.820 0.060 0.000 1.969 183 A HA 0.025 4.345 4.320 -0.000 0.000 0.218 183 A C 2.138 179.780 177.584 0.097 0.000 1.169 183 A CA 1.344 53.441 52.037 0.100 0.000 0.635 183 A CB -0.513 18.523 19.000 0.060 0.000 0.810 183 A HN 0.470 nan 8.150 nan 0.000 0.445 184 L N -0.825 120.436 121.223 0.065 0.000 2.056 184 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 184 L C 2.509 179.413 176.870 0.058 0.000 1.078 184 L CA 0.971 55.842 54.840 0.052 0.000 0.749 184 L CB -0.435 41.645 42.059 0.035 0.000 0.901 184 L HN 0.372 nan 8.230 nan 0.000 0.433 185 L N -1.364 119.897 121.223 0.065 0.000 2.056 185 L HA -0.255 4.085 4.340 -0.000 0.000 0.207 185 L C 2.592 179.536 176.870 0.124 0.000 1.078 185 L CA 1.248 56.127 54.840 0.066 0.000 0.749 185 L CB -0.673 41.413 42.059 0.045 0.000 0.901 185 L HN 0.333 nan 8.230 nan 0.000 0.433 186 H N 0.041 119.119 119.070 0.014 0.000 2.387 186 H HA -0.194 4.362 4.556 -0.000 0.000 0.299 186 H C 2.512 177.854 175.328 0.023 0.000 1.090 186 H CA 1.271 57.330 56.048 0.018 0.000 1.332 186 H CB 0.324 30.099 29.762 0.022 0.000 1.386 186 H HN 0.158 nan 8.280 nan 0.000 0.516 187 R N 0.738 121.267 120.500 0.048 0.000 2.120 187 R HA -0.121 4.219 4.340 -0.000 0.000 0.234 187 R C 1.973 178.268 176.300 -0.008 0.000 1.123 187 R CA 1.319 57.408 56.100 -0.018 0.000 0.975 187 R CB 0.056 30.365 30.300 0.014 0.000 0.866 187 R HN 0.413 nan 8.270 nan 0.000 0.446 188 E N 0.665 120.876 120.200 0.020 0.000 2.171 188 E HA -0.228 4.122 4.350 -0.000 0.000 0.197 188 E C 1.608 178.214 176.600 0.011 0.000 0.997 188 E CA 1.527 57.936 56.400 0.015 0.000 0.810 188 E CB 0.090 29.804 29.700 0.022 0.000 0.738 188 E HN 0.500 nan 8.360 nan 0.000 0.467 189 K N -0.482 119.929 120.400 0.017 0.000 2.168 189 K HA 0.003 4.323 4.320 -0.000 0.000 0.201 189 K C 2.258 178.841 176.600 -0.028 0.000 1.049 189 K CA 1.340 57.637 56.287 0.015 0.000 0.974 189 K CB 0.011 32.555 32.500 0.074 0.000 0.792 189 K HN 0.093 nan 8.250 nan 0.000 0.463 190 T N -2.307 112.188 114.554 -0.098 0.000 3.054 190 T HA 0.134 4.484 4.350 -0.000 0.000 0.259 190 T C 1.625 176.284 174.700 -0.068 0.000 1.092 190 T CA 0.553 62.583 62.100 -0.117 0.000 1.121 190 T CB 0.134 68.855 68.868 -0.245 0.000 0.912 190 T HN 0.344 nan 8.240 nan 0.000 0.489 191 G N 1.704 110.473 108.800 -0.052 0.000 2.168 191 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.263 191 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.263 191 G C 0.123 175.009 174.900 -0.023 0.000 0.977 191 G CA 0.220 45.303 45.100 -0.029 0.000 0.659 191 G HN 0.705 nan 8.290 nan 0.000 0.533 192 R N -0.272 120.206 120.500 -0.036 0.000 2.740 192 R HA 0.592 4.932 4.340 -0.000 0.000 0.282 192 R C 0.833 177.150 176.300 0.028 0.000 0.969 192 R CA -0.304 55.794 56.100 -0.003 0.000 0.918 192 R CB 1.591 31.887 30.300 -0.006 0.000 1.175 192 R HN 0.233 nan 8.270 nan 0.000 0.464 193 G N 0.448 109.306 108.800 0.097 0.000 2.553 193 G HA2 0.347 4.307 3.960 -0.000 0.000 0.278 193 G HA3 0.347 4.307 3.960 -0.000 0.000 0.278 193 G C -0.655 174.396 174.900 0.252 0.000 1.349 193 G CA -0.117 45.083 45.100 0.167 0.000 1.037 193 G HN 0.626 nan 8.290 nan 0.000 0.508 194 Q N -2.196 117.771 119.800 0.277 0.000 2.804 194 Q HA 0.420 4.760 4.340 -0.000 0.000 0.302 194 Q C -1.222 174.650 176.000 -0.212 0.000 0.885 194 Q CA -1.043 54.898 55.803 0.230 0.000 0.759 194 Q CB 1.319 30.145 28.738 0.147 0.000 1.465 194 Q HN 0.557 nan 8.270 nan 0.000 0.432 195 R N 0.834 120.983 120.500 -0.584 0.000 2.368 195 R HA 0.627 4.967 4.340 -0.000 0.000 0.302 195 R C -1.423 174.651 176.300 -0.378 0.000 1.002 195 R CA -0.419 55.212 56.100 -0.783 0.000 0.929 195 R CB 1.576 31.080 30.300 -1.327 0.000 1.073 195 R HN 0.483 nan 8.270 nan 0.000 0.464 196 V N 3.939 123.647 119.914 -0.344 0.000 2.444 196 V HA 0.340 4.460 4.120 -0.000 0.000 0.294 196 V C -0.047 175.877 176.094 -0.284 0.000 1.022 196 V CA -0.716 61.442 62.300 -0.236 0.000 0.850 196 V CB 1.578 33.303 31.823 -0.163 0.000 0.992 196 V HN 0.985 nan 8.190 nan 0.000 0.426 197 T N 2.438 116.866 114.554 -0.209 0.000 2.912 197 T HA 0.876 5.226 4.350 -0.000 0.000 0.288 197 T C -0.751 173.871 174.700 -0.131 0.000 1.030 197 T CA -0.780 61.203 62.100 -0.195 0.000 1.020 197 T CB 2.051 70.826 68.868 -0.156 0.000 1.056 197 T HN 0.481 nan 8.240 nan 0.000 0.480 198 M N 3.265 122.788 119.600 -0.129 0.000 2.224 198 M HA 0.512 4.992 4.480 -0.000 0.000 0.281 198 M C -0.550 175.681 176.300 -0.115 0.000 1.025 198 M CA -0.445 54.793 55.300 -0.103 0.000 0.954 198 M CB 2.064 34.612 32.600 -0.087 0.000 1.639 198 M HN 0.980 nan 8.290 nan 0.000 0.461 199 S N 4.213 119.845 115.700 -0.113 0.000 2.617 199 S HA 0.562 5.032 4.470 -0.000 0.000 0.283 199 S C 0.860 175.345 174.600 -0.193 0.000 1.189 199 S CA -0.726 57.389 58.200 -0.142 0.000 1.036 199 S CB 1.179 64.315 63.200 -0.106 0.000 1.014 199 S HN 0.890 nan 8.310 nan 0.000 0.522 200 M N 1.195 120.647 119.600 -0.247 0.000 2.132 200 M HA -0.118 4.362 4.480 -0.000 0.000 0.263 200 M C 2.558 178.699 176.300 -0.265 0.000 1.065 200 M CA 1.676 56.823 55.300 -0.254 0.000 1.122 200 M CB -0.523 31.914 32.600 -0.272 0.000 1.365 200 M HN 0.944 nan 8.290 nan 0.000 0.411 201 Q N 0.774 120.369 119.800 -0.341 0.000 2.061 201 Q HA -0.245 4.095 4.340 -0.000 0.000 0.204 201 Q C 1.294 177.215 176.000 -0.133 0.000 0.984 201 Q CA 1.950 57.620 55.803 -0.222 0.000 0.846 201 Q CB -0.016 28.623 28.738 -0.164 0.000 0.902 201 Q HN 0.418 nan 8.270 nan 0.000 0.421 202 D N -0.089 120.230 120.400 -0.135 0.000 2.144 202 D HA -0.114 4.526 4.640 -0.000 0.000 0.199 202 D C 1.672 177.838 176.300 -0.225 0.000 0.984 202 D CA 1.273 55.196 54.000 -0.129 0.000 0.834 202 D CB -0.219 40.514 40.800 -0.112 0.000 0.955 202 D HN 0.427 nan 8.370 nan 0.000 0.465 203 A N 0.406 123.037 122.820 -0.316 0.000 1.898 203 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 203 A C 2.507 179.903 177.584 -0.314 0.000 1.181 203 A CA 1.131 52.844 52.037 -0.540 0.000 0.620 203 A CB -0.688 18.042 19.000 -0.451 0.000 0.819 203 A HN 0.138 nan 8.150 nan 0.000 0.442 204 V N -0.126 119.679 119.914 -0.181 0.000 2.295 204 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 204 V C 2.496 178.550 176.094 -0.067 0.000 1.049 204 V CA 1.941 64.182 62.300 -0.098 0.000 1.024 204 V CB -0.867 30.912 31.823 -0.073 0.000 0.648 204 V HN 0.591 nan 8.190 nan 0.000 0.447 205 L N 1.111 122.293 121.223 -0.068 0.000 2.042 205 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 205 L C 2.164 179.019 176.870 -0.026 0.000 1.076 205 L CA 2.361 57.182 54.840 -0.032 0.000 0.749 205 L CB -1.206 40.840 42.059 -0.023 0.000 0.893 205 L HN 0.402 nan 8.230 nan 0.000 0.432 206 N N -0.389 118.279 118.700 -0.054 0.000 2.094 206 N HA -0.225 4.515 4.740 -0.000 0.000 0.191 206 N C 1.755 177.285 175.510 0.034 0.000 1.023 206 N CA 1.990 55.039 53.050 -0.002 0.000 0.857 206 N CB -0.351 38.151 38.487 0.025 0.000 1.013 206 N HN 0.489 nan 8.380 nan 0.000 0.426 207 L N -0.810 120.426 121.223 0.022 0.000 2.376 207 L HA -0.041 4.299 4.340 -0.000 0.000 0.219 207 L C 1.089 177.971 176.870 0.021 0.000 1.133 207 L CA 0.396 55.257 54.840 0.035 0.000 0.816 207 L CB -0.183 41.896 42.059 0.034 0.000 0.933 207 L HN 0.305 nan 8.230 nan 0.000 0.449 208 C N -0.784 118.525 119.300 0.015 0.000 2.614 208 C HA 0.089 4.549 4.460 -0.000 0.000 0.299 208 C C 2.503 177.509 174.990 0.027 0.000 1.293 208 C CA -0.554 58.478 59.018 0.022 0.000 1.713 208 C CB -1.166 26.587 27.740 0.022 0.000 1.890 208 C HN 0.443 nan 8.230 nan 0.000 0.602 209 R N 1.200 121.715 120.500 0.025 0.000 2.119 209 R HA -0.166 4.174 4.340 -0.000 0.000 0.246 209 R C 1.679 177.996 176.300 0.028 0.000 1.146 209 R CA 1.821 57.935 56.100 0.024 0.000 0.962 209 R CB -0.212 30.102 30.300 0.024 0.000 0.863 209 R HN 0.409 nan 8.270 nan 0.000 0.442 210 V N 1.183 121.118 119.914 0.034 0.000 2.626 210 V HA -0.163 3.957 4.120 -0.000 0.000 0.252 210 V C 2.034 178.167 176.094 0.064 0.000 1.067 210 V CA 1.495 63.822 62.300 0.044 0.000 1.081 210 V CB -0.258 31.592 31.823 0.045 0.000 0.686 210 V HN 0.262 nan 8.190 nan 0.000 0.468 211 K N -0.196 120.245 120.400 0.067 0.000 2.228 211 K HA 0.040 4.360 4.320 -0.000 0.000 0.202 211 K C 1.912 178.542 176.600 0.050 0.000 1.051 211 K CA 0.751 57.089 56.287 0.085 0.000 0.960 211 K CB -0.486 32.069 32.500 0.091 0.000 0.743 211 K HN 0.370 nan 8.250 nan 0.000 0.458 212 L N 1.579 122.823 121.223 0.034 0.000 2.109 212 L HA -0.004 4.336 4.340 -0.000 0.000 0.207 212 L C 2.484 179.356 176.870 0.003 0.000 1.086 212 L CA 1.394 56.244 54.840 0.017 0.000 0.760 212 L CB -0.331 41.737 42.059 0.015 0.000 0.910 212 L HN 0.049 nan 8.230 nan 0.000 0.437 213 R N -0.292 120.213 120.500 0.009 0.000 2.080 213 R HA -0.202 4.138 4.340 -0.000 0.000 0.236 213 R C 1.732 178.020 176.300 -0.020 0.000 1.137 213 R CA 2.187 58.285 56.100 -0.003 0.000 0.943 213 R CB -0.502 29.805 30.300 0.010 0.000 0.846 213 R HN 0.404 nan 8.270 nan 0.000 0.431 214 D N 0.173 120.572 120.400 -0.001 0.000 2.178 214 D HA -0.178 4.462 4.640 -0.000 0.000 0.201 214 D C 1.908 178.149 176.300 -0.099 0.000 0.980 214 D CA 1.063 55.036 54.000 -0.045 0.000 0.842 214 D CB -0.299 40.508 40.800 0.011 0.000 0.948 214 D HN 0.272 nan 8.370 nan 0.000 0.472 215 Q N 0.900 120.667 119.800 -0.054 0.000 2.084 215 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 215 Q C 1.957 177.909 176.000 -0.080 0.000 0.978 215 Q CA 1.517 57.285 55.803 -0.059 0.000 0.844 215 Q CB -0.138 28.587 28.738 -0.021 0.000 0.898 215 Q HN 0.349 nan 8.270 nan 0.000 0.426 216 Q N -0.662 119.096 119.800 -0.071 0.000 2.079 216 Q HA -0.094 4.246 4.340 -0.000 0.000 0.200 216 Q C 2.206 178.135 176.000 -0.118 0.000 0.974 216 Q CA 1.292 57.048 55.803 -0.077 0.000 0.840 216 Q CB -0.069 28.635 28.738 -0.057 0.000 0.898 216 Q HN 0.316 nan 8.270 nan 0.000 0.430 217 R N 0.245 120.659 120.500 -0.143 0.000 2.091 217 R HA -0.167 4.173 4.340 -0.000 0.000 0.238 217 R C 2.276 178.400 176.300 -0.293 0.000 1.136 217 R CA 1.176 57.150 56.100 -0.211 0.000 0.959 217 R CB -0.428 29.745 30.300 -0.212 0.000 0.856 217 R HN 0.159 nan 8.270 nan 0.000 0.437 218 L N 1.352 122.409 121.223 -0.276 0.000 2.046 218 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 218 L C 1.338 178.078 176.870 -0.216 0.000 1.077 218 L CA 1.919 56.577 54.840 -0.304 0.000 0.747 218 L CB -0.462 41.448 42.059 -0.249 0.000 0.896 218 L HN 0.080 nan 8.230 nan 0.000 0.432 219 D N -0.295 120.016 120.400 -0.149 0.000 2.104 219 D HA -0.240 4.400 4.640 -0.000 0.000 0.194 219 D C 2.143 178.373 176.300 -0.116 0.000 0.994 219 D CA 1.495 55.432 54.000 -0.104 0.000 0.830 219 D CB -0.002 40.753 40.800 -0.074 0.000 0.959 219 D HN 0.365 nan 8.370 nan 0.000 0.452 220 K N -0.071 120.242 120.400 -0.144 0.000 2.025 220 K HA -0.001 4.319 4.320 -0.000 0.000 0.207 220 K C 2.075 178.569 176.600 -0.176 0.000 1.049 220 K CA 0.788 56.992 56.287 -0.139 0.000 0.933 220 K CB 0.127 32.543 32.500 -0.139 0.000 0.714 220 K HN 0.082 nan 8.250 nan 0.000 0.438 221 L N -2.270 118.775 121.223 -0.298 0.000 2.500 221 L HA 0.261 4.601 4.340 -0.000 0.000 0.219 221 L C 1.291 177.929 176.870 -0.388 0.000 1.057 221 L CA 0.462 55.035 54.840 -0.445 0.000 0.854 221 L CB 0.538 42.064 42.059 -0.888 0.000 1.078 221 L HN 0.543 nan 8.230 nan 0.000 0.480 222 G N 0.193 108.788 108.800 -0.341 0.000 2.176 222 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.253 222 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.253 222 G C -0.009 174.773 174.900 -0.196 0.000 0.979 222 G CA 0.372 45.377 45.100 -0.158 0.000 0.641 222 G HN 0.447 nan 8.290 nan 0.000 0.530 223 Y N -2.348 117.679 120.300 -0.456 0.000 2.656 223 Y HA 0.757 5.307 4.550 -0.000 0.000 0.334 223 Y C -0.935 174.419 175.900 -0.909 0.000 1.179 223 Y CA -2.232 55.306 58.100 -0.937 0.000 1.050 223 Y CB 0.964 39.220 38.460 -0.341 0.000 1.308 223 Y HN 0.158 nan 8.280 nan 0.000 0.456 224 L N 2.698 123.341 121.223 -0.966 0.000 2.345 224 L HA 0.406 4.746 4.340 -0.000 0.000 0.274 224 L C 0.805 177.607 176.870 -0.112 0.000 0.999 224 L CA -0.559 54.010 54.840 -0.452 0.000 0.849 224 L CB 1.902 43.611 42.059 -0.583 0.000 1.220 224 L HN 0.942 nan 8.230 nan 0.000 0.422 225 E N 2.006 122.090 120.200 -0.193 0.000 2.268 225 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 225 E C 1.011 177.578 176.600 -0.055 0.000 0.995 225 E CA 1.119 57.239 56.400 -0.466 0.000 0.836 225 E CB 0.197 29.714 29.700 -0.306 0.000 0.763 225 E HN 0.708 nan 8.360 nan 0.000 0.491 226 E N 0.425 120.708 120.200 0.138 0.000 2.474 226 E HA -0.026 4.324 4.350 -0.000 0.000 0.195 226 E C -0.425 176.356 176.600 0.302 0.000 1.039 226 E CA -0.289 56.224 56.400 0.189 0.000 0.881 226 E CB -0.182 29.611 29.700 0.155 0.000 0.970 226 E HN 0.241 nan 8.360 nan 0.000 0.486 227 Y N 1.459 121.892 120.300 0.221 0.000 2.304 227 Y HA 0.230 4.780 4.550 -0.000 0.000 0.327 227 Y C -1.334 174.711 175.900 0.241 0.000 1.209 227 Y CA -2.238 56.031 58.100 0.282 0.000 1.299 227 Y CB 1.017 39.725 38.460 0.414 0.000 1.249 227 Y HN -0.129 nan 8.280 nan 0.000 0.519 228 P HA -0.209 nan 4.420 nan 0.000 0.217 228 P C 0.748 178.015 177.300 -0.056 0.000 1.148 228 P CA 1.670 64.861 63.100 0.151 0.000 0.828 228 P CB 0.293 32.021 31.700 0.047 0.000 0.783 229 Q N -2.798 116.924 119.800 -0.129 0.000 2.500 229 Q HA -0.068 4.272 4.340 -0.000 0.000 0.213 229 Q C 0.360 176.279 176.000 -0.136 0.000 0.974 229 Q CA 0.658 56.232 55.803 -0.382 0.000 0.918 229 Q CB -0.644 27.569 28.738 -0.876 0.000 0.980 229 Q HN 0.384 nan 8.270 nan 0.000 0.505 230 Y N 0.829 121.185 120.300 0.094 0.000 2.330 230 Y HA 0.308 4.858 4.550 0.000 0.000 0.336 230 Y C -1.994 173.918 175.900 0.019 0.000 1.036 230 Y CA -2.702 55.512 58.100 0.190 0.000 1.125 230 Y CB 1.670 40.338 38.460 0.347 0.000 1.194 230 Y HN -0.068 nan 8.280 nan 0.000 0.469 231 P HA 0.129 nan 4.420 nan 0.000 0.267 231 P C -0.291 176.784 177.300 -0.375 0.000 1.289 231 P CA 0.569 63.147 63.100 -0.871 0.000 0.866 231 P CB 0.657 31.730 31.700 -1.045 0.000 1.309 232 N N -0.099 118.452 118.700 -0.248 0.000 2.280 232 N HA 0.094 4.834 4.740 -0.000 0.000 0.192 232 N C 1.143 176.553 175.510 -0.167 0.000 1.109 232 N CA 0.368 53.309 53.050 -0.182 0.000 0.855 232 N CB 0.671 39.068 38.487 -0.150 0.000 0.974 232 N HN 0.172 nan 8.380 nan 0.000 0.482 233 G N -0.171 108.506 108.800 -0.205 0.000 2.828 233 G HA2 0.528 4.488 3.960 -0.000 0.000 0.244 233 G HA3 0.528 4.488 3.960 -0.000 0.000 0.244 233 G C -0.467 174.296 174.900 -0.227 0.000 1.365 233 G CA -0.198 44.756 45.100 -0.243 0.000 1.041 233 G HN 0.133 nan 8.290 nan 0.000 0.560 234 T N -2.730 111.658 114.554 -0.277 0.000 2.906 234 T HA 0.719 5.069 4.350 -0.000 0.000 0.295 234 T C -1.263 173.251 174.700 -0.312 0.000 1.075 234 T CA -0.673 61.330 62.100 -0.162 0.000 1.005 234 T CB 1.824 70.664 68.868 -0.046 0.000 1.136 234 T HN 0.213 nan 8.240 nan 0.000 0.498 235 F N 0.043 120.026 119.950 0.054 0.000 2.522 235 F HA 0.732 5.259 4.527 0.000 0.000 0.324 235 F C 1.046 176.870 175.800 0.041 0.000 1.077 235 F CA -0.444 57.586 58.000 0.050 0.000 0.944 235 F CB 2.197 41.229 39.000 0.053 0.000 1.175 235 F HN 1.035 nan 8.300 nan 0.000 0.468 236 G N 0.224 109.149 108.800 0.209 0.000 2.736 236 G HA2 0.223 4.183 3.960 -0.000 0.000 0.229 236 G HA3 0.223 4.183 3.960 -0.000 0.000 0.229 236 G C -0.051 174.920 174.900 0.118 0.000 1.380 236 G CA -0.338 44.843 45.100 0.135 0.000 1.040 236 G HN 0.614 nan 8.290 nan 0.000 0.568 237 D N -0.971 119.476 120.400 0.078 0.000 2.340 237 D HA 0.347 4.987 4.640 -0.000 0.000 0.220 237 D C 0.806 177.131 176.300 0.041 0.000 1.039 237 D CA 0.434 54.463 54.000 0.049 0.000 0.866 237 D CB 0.192 41.013 40.800 0.036 0.000 0.913 237 D HN 0.472 nan 8.370 nan 0.000 0.523 238 A N 0.221 123.078 122.820 0.063 0.000 2.374 238 A HA 0.577 4.897 4.320 -0.000 0.000 0.317 238 A C -0.332 177.297 177.584 0.075 0.000 1.094 238 A CA -0.811 51.260 52.037 0.057 0.000 0.765 238 A CB 1.813 20.852 19.000 0.065 0.000 1.268 238 A HN 0.004 nan 8.150 nan 0.000 0.438 239 V N 3.850 123.796 119.914 0.053 0.000 2.584 239 V HA 0.157 4.277 4.120 -0.000 0.000 0.303 239 V C -1.476 174.712 176.094 0.156 0.000 1.035 239 V CA 0.006 62.342 62.300 0.061 0.000 1.172 239 V CB 0.003 31.866 31.823 0.067 0.000 0.896 239 V HN 0.874 nan 8.190 nan 0.000 0.486 240 P HA 0.428 nan 4.420 nan 0.000 0.284 240 P C -0.720 176.803 177.300 0.371 0.000 1.287 240 P CA -1.068 62.200 63.100 0.280 0.000 0.824 240 P CB 1.171 33.036 31.700 0.276 0.000 1.180 241 R N -0.832 119.853 120.500 0.307 0.000 2.543 241 R HA 0.459 4.799 4.340 -0.000 0.000 0.277 241 R C 1.175 177.701 176.300 0.376 0.000 1.074 241 R CA 0.154 56.410 56.100 0.260 0.000 1.076 241 R CB 0.076 30.470 30.300 0.157 0.000 0.993 241 R HN 0.681 nan 8.270 nan 0.000 0.459 242 G N 0.925 109.856 108.800 0.218 0.000 3.839 242 G HA2 0.340 4.300 3.960 -0.000 0.000 0.286 242 G HA3 0.340 4.300 3.960 -0.000 0.000 0.286 242 G C 0.702 175.717 174.900 0.192 0.000 1.005 242 G CA 0.199 45.472 45.100 0.288 0.000 0.824 242 G HN 0.946 nan 8.290 nan 0.000 0.489 243 G N 1.555 110.132 108.800 -0.371 0.000 2.622 243 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.307 243 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.307 243 G C 0.673 175.075 174.900 -0.830 0.000 1.226 243 G CA 0.377 44.687 45.100 -1.316 0.000 0.997 243 G HN 0.353 nan 8.290 nan 0.000 0.551 244 N N 2.457 120.453 118.700 -1.174 0.000 2.327 244 N HA 0.481 5.221 4.740 -0.000 0.000 0.231 244 N C 0.897 176.262 175.510 -0.242 0.000 1.130 244 N CA 0.768 53.288 53.050 -0.885 0.000 0.845 244 N CB 0.264 38.026 38.487 -1.209 0.000 1.073 244 N HN 0.918 nan 8.380 nan 0.000 0.496 245 A N -0.361 122.537 122.820 0.130 0.000 2.386 245 A HA 0.430 4.750 4.320 -0.000 0.000 0.246 245 A C 1.637 179.342 177.584 0.202 0.000 1.089 245 A CA 0.274 52.529 52.037 0.363 0.000 0.790 245 A CB -0.004 19.151 19.000 0.259 0.000 1.042 245 A HN 0.276 nan 8.150 nan 0.000 0.497 246 G N -0.323 108.621 108.800 0.239 0.000 2.470 246 G HA2 0.337 4.297 3.960 -0.000 0.000 0.220 246 G HA3 0.337 4.297 3.960 -0.000 0.000 0.220 246 G C 1.333 176.263 174.900 0.049 0.000 1.121 246 G CA 1.134 46.352 45.100 0.196 0.000 0.766 246 G HN 2.252 nan 8.290 nan 0.000 0.553 247 G N -0.238 108.564 108.800 0.003 0.000 2.591 247 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.298 247 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.298 247 G C 1.423 176.338 174.900 0.025 0.000 1.195 247 G CA 0.748 45.839 45.100 -0.015 0.000 0.989 247 G HN 1.203 nan 8.290 nan 0.000 0.551 248 G N 1.103 109.912 108.800 0.014 0.000 2.509 248 G HA2 0.439 4.399 3.960 -0.000 0.000 0.218 248 G HA3 0.439 4.399 3.960 -0.000 0.000 0.218 248 G C 1.127 176.042 174.900 0.026 0.000 1.124 248 G CA 1.582 46.696 45.100 0.023 0.000 0.776 248 G HN 1.511 nan 8.290 nan 0.000 0.547 249 G N -1.051 107.763 108.800 0.024 0.000 2.531 249 G HA2 0.460 4.420 3.960 -0.000 0.000 0.253 249 G HA3 0.460 4.420 3.960 -0.000 0.000 0.253 249 G C -0.037 174.912 174.900 0.082 0.000 1.439 249 G CA -0.464 44.663 45.100 0.044 0.000 1.056 249 G HN 0.170 nan 8.290 nan 0.000 0.555 250 Q N -0.181 119.687 119.800 0.113 0.000 2.249 250 Q HA 0.271 4.611 4.340 -0.000 0.000 0.226 250 Q C -2.206 173.912 176.000 0.196 0.000 0.983 250 Q CA -1.413 54.471 55.803 0.134 0.000 0.930 250 Q CB 0.808 29.623 28.738 0.128 0.000 1.193 250 Q HN 0.159 nan 8.270 nan 0.000 0.508 251 P HA 0.116 nan 4.420 nan 0.000 0.265 251 P C -0.598 176.943 177.300 0.401 0.000 1.193 251 P CA 0.388 63.642 63.100 0.257 0.000 0.765 251 P CB 0.400 32.195 31.700 0.158 0.000 0.823 252 G N 1.233 110.325 108.800 0.487 0.000 2.550 252 G HA2 0.550 4.510 3.960 -0.000 0.000 0.293 252 G HA3 0.550 4.510 3.960 -0.000 0.000 0.293 252 G C -2.495 172.413 174.900 0.014 0.000 1.402 252 G CA -0.488 44.807 45.100 0.324 0.000 0.784 252 G HN 0.513 nan 8.290 nan 0.000 0.482 253 W N -0.320 120.387 121.300 -0.990 0.000 3.059 253 W HA 0.430 5.090 4.660 -0.000 0.000 0.329 253 W C -1.486 174.585 176.519 -0.747 0.000 1.246 253 W CA -0.749 56.080 57.345 -0.861 0.000 1.190 253 W CB 1.496 30.098 29.460 -1.430 0.000 1.423 253 W HN 0.363 nan 8.180 nan 0.000 0.571 254 I N 4.962 125.185 120.570 -0.577 0.000 2.352 254 I HA 0.239 4.409 4.170 -0.000 0.000 0.290 254 I C -0.031 176.080 176.117 -0.010 0.000 1.036 254 I CA -0.251 60.907 61.300 -0.237 0.000 1.336 254 I CB 0.312 38.157 38.000 -0.258 0.000 1.407 254 I HN 0.147 nan 8.210 nan 0.000 0.497 255 L N 6.483 127.767 121.223 0.103 0.000 2.334 255 L HA 0.443 4.783 4.340 -0.000 0.000 0.276 255 L C 0.255 177.182 176.870 0.096 0.000 1.014 255 L CA -1.085 53.828 54.840 0.121 0.000 0.815 255 L CB 1.646 43.733 42.059 0.046 0.000 1.268 255 L HN 0.447 nan 8.230 nan 0.000 0.428 256 K N 1.173 121.495 120.400 -0.129 0.000 2.401 256 K HA 0.298 4.618 4.320 -0.000 0.000 0.278 256 K C -0.695 175.731 176.600 -0.289 0.000 1.018 256 K CA -0.288 55.694 56.287 -0.508 0.000 0.981 256 K CB 0.629 32.566 32.500 -0.940 0.000 0.933 256 K HN 0.509 nan 8.250 nan 0.000 0.477 257 C N 1.575 120.723 119.300 -0.253 0.000 2.710 257 C HA 0.329 4.789 4.460 -0.000 0.000 0.367 257 C C 0.125 175.122 174.990 0.011 0.000 1.315 257 C CA -1.044 57.909 59.018 -0.108 0.000 1.764 257 C CB 1.083 28.773 27.740 -0.083 0.000 2.182 257 C HN 0.769 nan 8.230 nan 0.000 0.491 258 K N 0.393 120.789 120.400 -0.005 0.000 2.430 258 K HA 0.354 4.674 4.320 -0.000 0.000 0.280 258 K C 0.942 177.544 176.600 0.004 0.000 1.063 258 K CA 1.392 57.689 56.287 0.017 0.000 1.071 258 K CB -0.454 32.034 32.500 -0.021 0.000 0.899 258 K HN 1.102 nan 8.250 nan 0.000 0.473 259 G N 4.550 113.330 108.800 -0.033 0.000 2.205 259 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.180 259 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.180 259 G C 0.600 175.417 174.900 -0.139 0.000 1.004 259 G CA 0.142 45.186 45.100 -0.093 0.000 0.670 259 G HN 0.839 nan 8.290 nan 0.000 0.496 260 W N 2.139 123.332 121.300 -0.178 0.000 2.364 260 W HA -0.021 4.639 4.660 -0.000 0.000 0.281 260 W C 1.508 177.983 176.519 -0.073 0.000 1.219 260 W CA 1.527 58.731 57.345 -0.234 0.000 1.220 260 W CB -0.742 28.433 29.460 -0.475 0.000 1.127 260 W HN 0.517 nan 8.180 nan 0.000 0.556 261 E N 1.321 120.982 120.200 -0.898 0.000 2.208 261 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 261 E C 1.764 178.181 176.600 -0.305 0.000 0.988 261 E CA 2.003 57.909 56.400 -0.824 0.000 0.828 261 E CB -0.910 28.135 29.700 -1.091 0.000 0.763 261 E HN 0.387 nan 8.360 nan 0.000 0.478 262 T N -2.226 112.198 114.554 -0.216 0.000 2.959 262 T HA 0.055 4.405 4.350 -0.000 0.000 0.254 262 T C 0.194 174.881 174.700 -0.022 0.000 1.003 262 T CA -0.132 61.909 62.100 -0.099 0.000 0.950 262 T CB 0.354 69.159 68.868 -0.104 0.000 1.090 262 T HN -0.073 nan 8.240 nan 0.000 0.503 263 D N 2.782 123.187 120.400 0.009 0.000 2.440 263 D HA 0.339 4.979 4.640 -0.000 0.000 0.239 263 D C -1.813 174.587 176.300 0.167 0.000 1.084 263 D CA -2.584 51.455 54.000 0.066 0.000 0.843 263 D CB 2.328 43.158 40.800 0.051 0.000 1.097 263 D HN -0.036 nan 8.370 nan 0.000 0.531 264 P HA -0.022 nan 4.420 nan 0.000 0.234 264 P C 0.083 177.575 177.300 0.320 0.000 1.167 264 P CA 0.469 63.718 63.100 0.247 0.000 0.763 264 P CB 0.501 32.274 31.700 0.121 0.000 0.835 265 N N -0.363 118.506 118.700 0.282 0.000 2.200 265 N HA 0.139 4.879 4.740 -0.000 0.000 0.224 265 N C 0.331 176.032 175.510 0.319 0.000 1.179 265 N CA -0.139 53.085 53.050 0.289 0.000 0.877 265 N CB 0.677 39.252 38.487 0.147 0.000 1.072 265 N HN 0.036 nan 8.380 nan 0.000 0.519 266 A N 1.003 123.982 122.820 0.266 0.000 3.037 266 A HA 0.375 4.695 4.320 -0.000 0.000 0.272 266 A C -0.892 176.592 177.584 -0.168 0.000 1.723 266 A CA 0.166 52.225 52.037 0.037 0.000 1.413 266 A CB -0.769 18.221 19.000 -0.018 0.000 1.112 266 A HN 0.179 nan 8.150 nan 0.000 0.606 267 Y N -0.681 119.644 120.300 0.042 0.000 2.638 267 Y HA 0.609 5.159 4.550 -0.000 0.000 0.335 267 Y C -0.057 175.853 175.900 0.017 0.000 1.155 267 Y CA -1.120 56.995 58.100 0.025 0.000 1.046 267 Y CB 1.660 40.132 38.460 0.020 0.000 1.303 267 Y HN 0.502 nan 8.280 nan 0.000 0.460 268 I N -1.515 119.181 120.570 0.210 0.000 3.002 268 I HA 0.604 4.774 4.170 -0.000 0.000 0.310 268 I C -1.804 174.427 176.117 0.190 0.000 1.087 268 I CA -1.268 60.135 61.300 0.173 0.000 1.017 268 I CB 2.516 40.614 38.000 0.164 0.000 1.226 268 I HN 0.553 nan 8.210 nan 0.000 0.443 269 Y N 2.972 123.331 120.300 0.099 0.000 2.313 269 Y HA 0.537 5.087 4.550 -0.000 0.000 0.332 269 Y C -1.385 174.627 175.900 0.187 0.000 1.071 269 Y CA -0.549 57.608 58.100 0.096 0.000 1.169 269 Y CB 1.277 39.755 38.460 0.031 0.000 1.192 269 Y HN 0.538 nan 8.280 nan 0.000 0.487 270 F N 4.832 124.492 119.950 -0.483 0.000 2.477 270 F HA 0.437 4.964 4.527 0.000 0.000 0.335 270 F C -0.610 175.117 175.800 -0.122 0.000 1.130 270 F CA -0.475 57.444 58.000 -0.134 0.000 0.948 270 F CB 1.144 40.132 39.000 -0.021 0.000 1.154 270 F HN 0.376 nan 8.300 nan 0.000 0.439 271 T N 7.457 121.954 114.554 -0.095 0.000 2.767 271 T HA 0.435 4.785 4.350 -0.000 0.000 0.288 271 T C 0.165 174.922 174.700 0.094 0.000 0.963 271 T CA -0.322 61.850 62.100 0.121 0.000 1.019 271 T CB 0.691 69.638 68.868 0.131 0.000 0.923 271 T HN 0.390 nan 8.240 nan 0.000 0.468 272 I N 3.827 124.623 120.570 0.377 0.000 2.278 272 I HA 0.155 4.325 4.170 -0.000 0.000 0.296 272 I C 0.867 177.131 176.117 0.245 0.000 1.121 272 I CA -0.245 61.287 61.300 0.386 0.000 1.267 272 I CB 0.229 38.481 38.000 0.421 0.000 1.447 272 I HN 0.479 nan 8.210 nan 0.000 0.509 273 Q N 5.421 125.333 119.800 0.187 0.000 2.286 273 Q HA 0.048 4.388 4.340 -0.000 0.000 0.257 273 Q C 1.040 177.142 176.000 0.169 0.000 0.941 273 Q CA -0.094 55.795 55.803 0.143 0.000 0.912 273 Q CB 1.151 29.946 28.738 0.095 0.000 1.192 273 Q HN 0.627 nan 8.270 nan 0.000 0.410 274 E N 1.875 122.150 120.200 0.126 0.000 2.065 274 E HA -0.267 4.083 4.350 -0.000 0.000 0.201 274 E C 1.179 177.862 176.600 0.137 0.000 1.016 274 E CA 1.797 58.261 56.400 0.108 0.000 0.818 274 E CB 0.291 30.031 29.700 0.067 0.000 0.749 274 E HN 0.683 nan 8.360 nan 0.000 0.453 275 Q N -0.169 119.700 119.800 0.116 0.000 2.415 275 Q HA -0.017 4.323 4.340 -0.000 0.000 0.206 275 Q C 0.544 176.622 176.000 0.129 0.000 0.946 275 Q CA 0.533 56.402 55.803 0.110 0.000 0.951 275 Q CB -0.138 28.645 28.738 0.075 0.000 1.026 275 Q HN 0.249 nan 8.270 nan 0.000 0.510 276 N N -0.216 118.582 118.700 0.164 0.000 2.282 276 N HA 0.026 4.766 4.740 -0.000 0.000 0.240 276 N C 0.399 176.036 175.510 0.212 0.000 1.182 276 N CA -0.368 52.774 53.050 0.153 0.000 0.874 276 N CB 0.118 38.671 38.487 0.109 0.000 1.126 276 N HN 0.351 nan 8.380 nan 0.000 0.516 277 W N 1.678 123.026 121.300 0.081 0.000 2.338 277 W HA -0.199 4.461 4.660 -0.000 0.000 0.304 277 W C 1.656 178.240 176.519 0.108 0.000 1.212 277 W CA 1.312 58.718 57.345 0.103 0.000 1.264 277 W CB 0.157 29.677 29.460 0.099 0.000 1.142 277 W HN 0.287 nan 8.180 nan 0.000 0.512 278 E N 0.527 120.732 120.200 0.008 0.000 2.023 278 E HA -0.288 4.062 4.350 -0.000 0.000 0.196 278 E C 1.855 178.384 176.600 -0.119 0.000 1.003 278 E CA 1.825 58.172 56.400 -0.088 0.000 0.809 278 E CB -0.487 29.231 29.700 0.030 0.000 0.755 278 E HN 0.093 nan 8.360 nan 0.000 0.449 279 N N -0.037 118.655 118.700 -0.012 0.000 2.137 279 N HA -0.137 4.603 4.740 -0.000 0.000 0.190 279 N C 1.826 177.305 175.510 -0.052 0.000 1.017 279 N CA 1.850 54.943 53.050 0.072 0.000 0.859 279 N CB -0.755 37.816 38.487 0.141 0.000 1.002 279 N HN 0.229 nan 8.380 nan 0.000 0.428 280 T N 0.426 114.902 114.554 -0.130 0.000 2.708 280 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 280 T C 2.236 176.709 174.700 -0.378 0.000 1.037 280 T CA 1.060 63.055 62.100 -0.174 0.000 1.146 280 T CB -0.553 68.282 68.868 -0.055 0.000 0.865 280 T HN 0.331 nan 8.240 nan 0.000 0.435 281 C N 1.218 120.154 119.300 -0.606 0.000 2.429 281 C HA -0.024 4.436 4.460 -0.000 0.000 0.277 281 C C 2.767 177.517 174.990 -0.399 0.000 1.262 281 C CA 0.473 59.154 59.018 -0.562 0.000 1.733 281 C CB -0.794 26.591 27.740 -0.592 0.000 2.010 281 C HN 0.573 nan 8.230 nan 0.000 0.483 282 K N 1.032 121.243 120.400 -0.314 0.000 2.026 282 K HA -0.116 4.204 4.320 -0.000 0.000 0.208 282 K C 2.289 178.591 176.600 -0.497 0.000 1.048 282 K CA 1.549 57.694 56.287 -0.237 0.000 0.929 282 K CB -0.362 32.146 32.500 0.013 0.000 0.713 282 K HN 0.464 nan 8.250 nan 0.000 0.439 283 A N 1.774 124.001 122.820 -0.990 0.000 1.892 283 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 283 A C 2.032 179.255 177.584 -0.602 0.000 1.188 283 A CA 1.933 53.093 52.037 -1.461 0.000 0.631 283 A CB -0.815 17.411 19.000 -1.290 0.000 0.822 283 A HN 0.521 nan 8.150 nan 0.000 0.447 284 I N -4.186 116.128 120.570 -0.427 0.000 3.861 284 I HA 0.502 4.672 4.170 -0.000 0.000 0.329 284 I C 1.031 176.950 176.117 -0.329 0.000 1.321 284 I CA 0.407 61.512 61.300 -0.324 0.000 1.126 284 I CB -0.439 37.419 38.000 -0.236 0.000 1.018 284 I HN 0.367 nan 8.210 nan 0.000 0.407 285 G N 2.347 110.957 108.800 -0.318 0.000 2.273 285 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.280 285 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.280 285 G C 0.112 174.791 174.900 -0.369 0.000 1.047 285 G CA -0.004 44.929 45.100 -0.277 0.000 0.869 285 G HN 0.493 nan 8.290 nan 0.000 0.502 286 K N -0.062 120.062 120.400 -0.460 0.000 3.022 286 K HA 0.221 4.541 4.320 -0.000 0.000 0.178 286 K C -1.604 174.741 176.600 -0.426 0.000 1.089 286 K CA -1.203 54.696 56.287 -0.645 0.000 0.916 286 K CB 2.059 33.821 32.500 -1.229 0.000 1.159 286 K HN 0.214 nan 8.250 nan 0.000 0.592 287 P HA -0.201 nan 4.420 nan 0.000 0.220 287 P C 1.040 178.292 177.300 -0.080 0.000 1.148 287 P CA 1.133 64.142 63.100 -0.151 0.000 0.803 287 P CB 0.303 31.938 31.700 -0.108 0.000 0.782 288 E N -1.140 118.999 120.200 -0.102 0.000 2.338 288 E HA -0.174 4.176 4.350 -0.000 0.000 0.197 288 E C 1.170 177.882 176.600 0.187 0.000 1.007 288 E CA 0.854 57.261 56.400 0.012 0.000 0.849 288 E CB -0.885 28.804 29.700 -0.018 0.000 0.774 288 E HN 0.269 nan 8.360 nan 0.000 0.506 289 W N 1.142 122.363 121.300 -0.132 0.000 3.003 289 W HA 0.331 4.991 4.660 -0.000 0.000 0.257 289 W C 2.077 178.733 176.519 0.227 0.000 1.308 289 W CA -0.736 56.547 57.345 -0.104 0.000 1.529 289 W CB -0.377 28.911 29.460 -0.286 0.000 1.115 289 W HN 0.004 nan 8.180 nan 0.000 0.659 290 I N 0.479 121.223 120.570 0.290 0.000 2.151 290 I HA -0.312 3.858 4.170 -0.000 0.000 0.243 290 I C 2.136 178.475 176.117 0.370 0.000 1.080 290 I CA 2.344 63.800 61.300 0.261 0.000 1.339 290 I CB -0.853 37.198 38.000 0.086 0.000 1.039 290 I HN -0.040 nan 8.210 nan 0.000 0.409 291 T N -3.956 110.757 114.554 0.266 0.000 3.040 291 T HA 0.096 4.446 4.350 -0.000 0.000 0.266 291 T C 0.509 175.327 174.700 0.197 0.000 1.005 291 T CA -0.482 61.743 62.100 0.209 0.000 0.906 291 T CB -0.152 68.799 68.868 0.138 0.000 1.082 291 T HN 0.075 nan 8.240 nan 0.000 0.531 292 D N 3.970 124.521 120.400 0.251 0.000 2.472 292 D HA 0.052 4.692 4.640 -0.000 0.000 0.248 292 D C -1.073 175.348 176.300 0.201 0.000 1.174 292 D CA -1.579 52.565 54.000 0.240 0.000 0.883 292 D CB 1.692 42.690 40.800 0.330 0.000 1.149 292 D HN 0.105 nan 8.370 nan 0.000 0.488 293 P HA -0.111 nan 4.420 nan 0.000 0.225 293 P C 0.839 178.129 177.300 -0.016 0.000 1.148 293 P CA 0.681 63.809 63.100 0.045 0.000 0.779 293 P CB 0.142 31.857 31.700 0.025 0.000 0.780 294 A N -1.829 120.968 122.820 -0.038 0.000 2.168 294 A HA -0.084 4.236 4.320 -0.000 0.000 0.215 294 A C 1.396 178.745 177.584 -0.391 0.000 1.152 294 A CA 0.951 52.840 52.037 -0.247 0.000 0.716 294 A CB -1.035 17.703 19.000 -0.435 0.000 0.794 294 A HN 0.185 nan 8.150 nan 0.000 0.465 295 Y N -1.465 118.744 120.300 -0.152 0.000 2.425 295 Y HA 0.050 4.600 4.550 -0.000 0.000 0.261 295 Y C 2.475 178.043 175.900 -0.553 0.000 1.084 295 Y CA 0.442 58.350 58.100 -0.320 0.000 1.248 295 Y CB 0.317 38.716 38.460 -0.102 0.000 1.270 295 Y HN 0.337 nan 8.280 nan 0.000 0.524 296 S N -0.611 115.020 115.700 -0.114 0.000 2.496 296 S HA 0.030 4.500 4.470 -0.000 0.000 0.224 296 S C 0.891 175.380 174.600 -0.185 0.000 0.996 296 S CA 0.601 58.752 58.200 -0.082 0.000 0.927 296 S CB -0.694 62.575 63.200 0.115 0.000 0.774 296 S HN 0.262 nan 8.310 nan 0.000 0.524 297 T N -2.691 111.730 114.554 -0.222 0.000 2.930 297 T HA 0.835 5.185 4.350 -0.000 0.000 0.290 297 T C 1.134 175.688 174.700 -0.244 0.000 1.052 297 T CA -0.405 61.596 62.100 -0.165 0.000 1.017 297 T CB 1.506 70.339 68.868 -0.057 0.000 1.137 297 T HN 0.098 nan 8.240 nan 0.000 0.511 298 A N 0.245 122.972 122.820 -0.156 0.000 1.902 298 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 298 A C 2.187 179.694 177.584 -0.128 0.000 1.181 298 A CA 1.748 53.691 52.037 -0.158 0.000 0.623 298 A CB -1.498 17.466 19.000 -0.061 0.000 0.818 298 A HN 1.070 nan 8.150 nan 0.000 0.443 299 H N -0.126 118.868 119.070 -0.128 0.000 2.352 299 H HA -0.112 4.444 4.556 0.000 0.000 0.299 299 H C 2.258 177.515 175.328 -0.119 0.000 1.097 299 H CA 1.750 57.744 56.048 -0.090 0.000 1.311 299 H CB -0.045 29.684 29.762 -0.055 0.000 1.377 299 H HN 0.440 nan 8.280 nan 0.000 0.504 300 A N 0.928 123.679 122.820 -0.115 0.000 1.968 300 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 300 A C 2.578 179.983 177.584 -0.298 0.000 1.169 300 A CA 0.801 52.735 52.037 -0.172 0.000 0.638 300 A CB -0.318 18.604 19.000 -0.131 0.000 0.812 300 A HN 0.361 nan 8.150 nan 0.000 0.446 301 R N -0.929 119.286 120.500 -0.474 0.000 2.092 301 R HA -0.154 4.186 4.340 -0.000 0.000 0.231 301 R C 2.433 178.257 176.300 -0.792 0.000 1.119 301 R CA 1.459 57.073 56.100 -0.810 0.000 0.970 301 R CB -0.231 29.614 30.300 -0.759 0.000 0.864 301 R HN 0.629 nan 8.270 nan 0.000 0.440 302 Q N 1.219 120.730 119.800 -0.481 0.000 2.077 302 Q HA -0.130 4.210 4.340 -0.000 0.000 0.206 302 Q C -0.943 174.871 176.000 -0.310 0.000 0.989 302 Q CA 1.912 57.504 55.803 -0.352 0.000 0.853 302 Q CB -1.089 27.541 28.738 -0.180 0.000 0.907 302 Q HN 0.162 nan 8.270 nan 0.000 0.418 303 P HA -0.114 nan 4.420 nan 0.000 0.222 303 P C -0.234 177.004 177.300 -0.103 0.000 1.147 303 P CA 1.556 64.561 63.100 -0.159 0.000 0.790 303 P CB -0.118 31.500 31.700 -0.136 0.000 0.780 304 H N -2.954 115.941 119.070 -0.292 0.000 2.637 304 H HA 0.299 4.855 4.556 -0.000 0.000 0.245 304 H C 1.154 176.281 175.328 -0.334 0.000 1.190 304 H CA -0.508 55.380 56.048 -0.268 0.000 0.934 304 H CB -0.728 28.853 29.762 -0.302 0.000 1.950 304 H HN 0.093 nan 8.280 nan 0.000 0.614 305 I N 0.153 120.336 120.570 -0.645 0.000 2.493 305 I HA -0.192 3.978 4.170 -0.000 0.000 0.254 305 I C 1.096 176.702 176.117 -0.851 0.000 1.160 305 I CA 0.872 61.650 61.300 -0.870 0.000 1.445 305 I CB -0.107 37.341 38.000 -0.919 0.000 1.086 305 I HN 0.032 nan 8.210 nan 0.000 0.433 306 F N 0.921 120.694 119.950 -0.294 0.000 2.325 306 F HA -0.166 4.361 4.527 0.000 0.000 0.299 306 F C 2.140 177.896 175.800 -0.073 0.000 1.090 306 F CA 0.906 58.821 58.000 -0.142 0.000 1.392 306 F CB -0.644 38.273 39.000 -0.140 0.000 1.053 306 F HN 0.127 nan 8.300 nan 0.000 0.521 307 D N 0.474 120.910 120.400 0.059 0.000 2.117 307 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 307 D C 2.462 178.822 176.300 0.099 0.000 0.987 307 D CA 1.298 55.355 54.000 0.094 0.000 0.829 307 D CB -0.419 40.450 40.800 0.115 0.000 0.961 307 D HN 0.257 nan 8.370 nan 0.000 0.460 308 I N 0.163 120.696 120.570 -0.062 0.000 2.202 308 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 308 I C 2.114 178.239 176.117 0.014 0.000 1.091 308 I CA 0.736 62.036 61.300 -0.000 0.000 1.368 308 I CB -0.179 37.673 38.000 -0.247 0.000 1.058 308 I HN -0.131 nan 8.210 nan 0.000 0.410 309 F N 1.113 121.036 119.950 -0.046 0.000 2.134 309 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 309 F C 2.659 178.449 175.800 -0.017 0.000 1.097 309 F CA 1.146 59.097 58.000 -0.082 0.000 1.264 309 F CB -1.357 37.551 39.000 -0.153 0.000 1.001 309 F HN 0.014 nan 8.300 nan 0.000 0.479 310 A N -0.290 122.656 122.820 0.210 0.000 1.917 310 A HA -0.281 4.039 4.320 -0.000 0.000 0.219 310 A C 2.139 179.797 177.584 0.123 0.000 1.182 310 A CA 2.099 54.224 52.037 0.145 0.000 0.633 310 A CB -0.865 18.215 19.000 0.134 0.000 0.819 310 A HN 0.366 nan 8.150 nan 0.000 0.448 311 E N 0.150 120.448 120.200 0.163 0.000 2.072 311 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 311 E C 1.681 178.329 176.600 0.080 0.000 0.985 311 E CA 1.328 57.821 56.400 0.153 0.000 0.801 311 E CB -0.395 29.491 29.700 0.310 0.000 0.750 311 E HN 0.656 nan 8.360 nan 0.000 0.452 312 I N 0.802 121.407 120.570 0.058 0.000 2.264 312 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 312 I C 2.226 178.349 176.117 0.010 0.000 1.111 312 I CA 1.375 62.653 61.300 -0.037 0.000 1.382 312 I CB -0.356 37.462 38.000 -0.304 0.000 1.060 312 I HN 0.162 nan 8.210 nan 0.000 0.418 313 E N 0.946 121.155 120.200 0.014 0.000 2.265 313 E HA -0.209 4.141 4.350 -0.000 0.000 0.196 313 E C 2.052 178.646 176.600 -0.010 0.000 0.996 313 E CA 0.816 57.208 56.400 -0.013 0.000 0.832 313 E CB 0.020 29.707 29.700 -0.020 0.000 0.756 313 E HN 0.477 nan 8.360 nan 0.000 0.491 314 K N -0.063 120.354 120.400 0.029 0.000 2.097 314 K HA -0.191 4.129 4.320 -0.000 0.000 0.206 314 K C 1.979 178.610 176.600 0.051 0.000 1.049 314 K CA 1.260 57.568 56.287 0.035 0.000 0.933 314 K CB -0.172 32.352 32.500 0.040 0.000 0.717 314 K HN 0.169 nan 8.250 nan 0.000 0.442 315 Y N 1.710 121.983 120.300 -0.045 0.000 2.153 315 Y HA -0.212 4.338 4.550 0.000 0.000 0.289 315 Y C 2.540 178.421 175.900 -0.032 0.000 1.119 315 Y CA 1.987 60.055 58.100 -0.054 0.000 1.116 315 Y CB -0.892 37.528 38.460 -0.067 0.000 1.004 315 Y HN 0.121 nan 8.280 nan 0.000 0.501 316 T N -1.009 113.342 114.554 -0.339 0.000 2.803 316 T HA -0.212 4.138 4.350 -0.000 0.000 0.269 316 T C 1.885 176.407 174.700 -0.297 0.000 1.052 316 T CA 1.921 63.770 62.100 -0.419 0.000 1.136 316 T CB -1.645 67.149 68.868 -0.122 0.000 0.864 316 T HN 0.415 nan 8.240 nan 0.000 0.467 317 V N 1.228 121.039 119.914 -0.172 0.000 3.078 317 V HA 0.024 4.144 4.120 -0.000 0.000 0.265 317 V C 2.378 178.440 176.094 -0.053 0.000 1.122 317 V CA 1.605 63.873 62.300 -0.054 0.000 1.141 317 V CB -1.677 30.178 31.823 0.053 0.000 0.735 317 V HN 0.767 nan 8.190 nan 0.000 0.498 318 T N -2.612 111.855 114.554 -0.145 0.000 3.081 318 T HA 0.384 4.734 4.350 -0.000 0.000 0.250 318 T C 0.284 174.908 174.700 -0.128 0.000 1.100 318 T CA 0.433 62.469 62.100 -0.107 0.000 1.038 318 T CB -0.073 68.741 68.868 -0.090 0.000 0.962 318 T HN 0.478 nan 8.240 nan 0.000 0.516 319 I N 1.522 121.977 120.570 -0.193 0.000 2.994 319 I HA 0.371 4.541 4.170 -0.000 0.000 0.306 319 I C -1.292 174.766 176.117 -0.099 0.000 1.195 319 I CA -1.043 60.166 61.300 -0.152 0.000 1.001 319 I CB 2.331 40.192 38.000 -0.232 0.000 1.244 319 I HN 0.172 nan 8.210 nan 0.000 0.437 320 D N 5.525 125.907 120.400 -0.029 0.000 2.313 320 D HA 0.099 4.739 4.640 -0.000 0.000 0.247 320 D C 0.612 176.924 176.300 0.021 0.000 1.094 320 D CA -0.327 53.680 54.000 0.012 0.000 0.925 320 D CB 1.539 42.373 40.800 0.057 0.000 1.188 320 D HN 0.703 nan 8.370 nan 0.000 0.430 321 K N 2.093 122.491 120.400 -0.002 0.000 2.113 321 K HA -0.249 4.071 4.320 -0.000 0.000 0.208 321 K C 1.533 178.096 176.600 -0.063 0.000 1.047 321 K CA 1.273 57.526 56.287 -0.057 0.000 0.928 321 K CB -0.511 31.919 32.500 -0.116 0.000 0.716 321 K HN 0.505 nan 8.250 nan 0.000 0.446 322 H N 0.680 119.792 119.070 0.069 0.000 2.389 322 H HA 0.004 4.560 4.556 -0.000 0.000 0.299 322 H C 1.937 177.323 175.328 0.095 0.000 1.081 322 H CA 1.267 57.362 56.048 0.078 0.000 1.345 322 H CB 0.189 29.987 29.762 0.060 0.000 1.393 322 H HN 0.359 nan 8.280 nan 0.000 0.520 323 E N 0.853 121.170 120.200 0.196 0.000 2.076 323 E HA -0.014 4.336 4.350 -0.000 0.000 0.190 323 E C 2.506 179.237 176.600 0.218 0.000 0.979 323 E CA 0.728 57.233 56.400 0.174 0.000 0.807 323 E CB -0.363 29.410 29.700 0.121 0.000 0.761 323 E HN 0.355 nan 8.360 nan 0.000 0.454 324 A N 1.052 123.973 122.820 0.169 0.000 1.927 324 A HA -0.202 4.118 4.320 -0.000 0.000 0.220 324 A C 2.585 180.375 177.584 0.343 0.000 1.185 324 A CA 1.939 54.128 52.037 0.253 0.000 0.639 324 A CB -0.739 18.322 19.000 0.101 0.000 0.820 324 A HN 0.158 nan 8.150 nan 0.000 0.451 325 V N -0.686 119.366 119.914 0.229 0.000 2.407 325 V HA -0.120 4.000 4.120 -0.000 0.000 0.245 325 V C 3.024 179.241 176.094 0.205 0.000 1.041 325 V CA 1.632 64.052 62.300 0.200 0.000 1.040 325 V CB -1.067 30.832 31.823 0.126 0.000 0.671 325 V HN 0.626 nan 8.190 nan 0.000 0.455 326 A N -0.833 122.114 122.820 0.210 0.000 1.940 326 A HA -0.284 4.036 4.320 -0.000 0.000 0.219 326 A C 2.128 179.850 177.584 0.230 0.000 1.176 326 A CA 2.239 54.388 52.037 0.187 0.000 0.631 326 A CB -0.731 18.371 19.000 0.171 0.000 0.814 326 A HN 0.681 nan 8.150 nan 0.000 0.446 327 Y N 0.436 120.846 120.300 0.184 0.000 2.092 327 Y HA -0.152 4.398 4.550 0.000 0.000 0.282 327 Y C 2.026 178.100 175.900 0.289 0.000 1.126 327 Y CA 2.003 60.238 58.100 0.225 0.000 1.111 327 Y CB -0.369 38.246 38.460 0.257 0.000 0.987 327 Y HN 0.190 nan 8.280 nan 0.000 0.489 328 L N 0.134 121.496 121.223 0.232 0.000 2.127 328 L HA -0.248 4.092 4.340 -0.000 0.000 0.211 328 L C 2.451 179.393 176.870 0.120 0.000 1.089 328 L CA 1.923 56.842 54.840 0.131 0.000 0.757 328 L CB -1.221 40.993 42.059 0.258 0.000 0.899 328 L HN 0.446 nan 8.230 nan 0.000 0.434 329 T N -3.546 111.063 114.554 0.092 0.000 3.007 329 T HA -0.183 4.167 4.350 -0.000 0.000 0.270 329 T C 1.673 176.367 174.700 -0.010 0.000 1.107 329 T CA 0.763 62.888 62.100 0.041 0.000 1.118 329 T CB -0.271 68.622 68.868 0.042 0.000 0.889 329 T HN 0.427 nan 8.240 nan 0.000 0.506 330 Q N 0.042 119.810 119.800 -0.054 0.000 2.291 330 Q HA 0.034 4.374 4.340 -0.000 0.000 0.206 330 Q C 0.795 176.541 176.000 -0.422 0.000 0.976 330 Q CA 1.020 56.670 55.803 -0.254 0.000 0.875 330 Q CB -0.308 28.197 28.738 -0.389 0.000 0.927 330 Q HN 0.633 nan 8.270 nan 0.000 0.450 331 F N 0.200 120.043 119.950 -0.179 0.000 2.641 331 F HA 0.122 4.649 4.527 0.000 0.000 0.302 331 F C -0.271 175.466 175.800 -0.105 0.000 1.098 331 F CA -0.156 57.752 58.000 -0.154 0.000 1.318 331 F CB 0.430 39.312 39.000 -0.198 0.000 1.035 331 F HN -0.040 nan 8.300 nan 0.000 0.551 332 D N -0.034 120.381 120.400 0.025 0.000 3.059 332 D HA -0.236 4.404 4.640 -0.000 0.000 0.220 332 D C -0.020 176.282 176.300 0.003 0.000 1.169 332 D CA 0.651 54.655 54.000 0.008 0.000 0.902 332 D CB -1.716 39.087 40.800 0.006 0.000 1.116 332 D HN 0.265 nan 8.370 nan 0.000 0.417 333 I N 0.821 121.384 120.570 -0.012 0.000 2.517 333 I HA 0.155 4.325 4.170 -0.000 0.000 0.285 333 I C -1.799 174.242 176.117 -0.126 0.000 1.106 333 I CA -1.525 59.699 61.300 -0.127 0.000 1.402 333 I CB 0.399 38.242 38.000 -0.261 0.000 1.399 333 I HN -0.243 nan 8.210 nan 0.000 0.535 334 P HA 0.099 nan 4.420 nan 0.000 0.274 334 P C -0.868 176.400 177.300 -0.054 0.000 1.291 334 P CA -0.224 62.850 63.100 -0.043 0.000 0.815 334 P CB 0.199 31.903 31.700 0.007 0.000 0.897 335 C N 1.746 121.041 119.300 -0.009 0.000 3.288 335 C HA 0.971 5.431 4.460 -0.000 0.000 0.318 335 C C -1.040 174.001 174.990 0.086 0.000 1.356 335 C CA -1.068 57.978 59.018 0.047 0.000 1.359 335 C CB 1.313 29.054 27.740 0.002 0.000 1.688 335 C HN 0.641 nan 8.230 nan 0.000 0.467 336 A N 0.908 123.799 122.820 0.119 0.000 2.608 336 A HA 0.959 5.279 4.320 -0.000 0.000 0.292 336 A C -3.390 174.243 177.584 0.083 0.000 1.066 336 A CA -0.928 51.162 52.037 0.088 0.000 0.676 336 A CB 0.729 19.772 19.000 0.072 0.000 1.277 336 A HN 0.715 nan 8.150 nan 0.000 0.413 337 P HA 0.328 nan 4.420 nan 0.000 0.274 337 P C -0.315 177.001 177.300 0.027 0.000 1.231 337 P CA -0.174 62.909 63.100 -0.030 0.000 0.790 337 P CB 0.639 32.202 31.700 -0.228 0.000 0.951 338 V N 4.043 123.992 119.914 0.058 0.000 2.364 338 V HA 0.016 4.136 4.120 -0.000 0.000 0.252 338 V C 0.657 176.780 176.094 0.049 0.000 1.075 338 V CA 0.136 62.474 62.300 0.063 0.000 1.033 338 V CB -1.085 30.793 31.823 0.092 0.000 1.116 338 V HN 0.340 nan 8.190 nan 0.000 0.488 339 L N 5.316 126.564 121.223 0.041 0.000 2.360 339 L HA 0.266 4.606 4.340 -0.000 0.000 0.276 339 L C 1.079 177.982 176.870 0.054 0.000 1.121 339 L CA 0.174 55.049 54.840 0.058 0.000 0.845 339 L CB 1.048 43.147 42.059 0.065 0.000 1.143 339 L HN 0.774 nan 8.230 nan 0.000 0.452 340 S N 3.466 119.206 115.700 0.067 0.000 2.600 340 S HA 0.163 4.633 4.470 -0.000 0.000 0.265 340 S C 1.218 175.844 174.600 0.044 0.000 1.325 340 S CA -0.762 57.470 58.200 0.053 0.000 1.002 340 S CB 0.985 64.222 63.200 0.061 0.000 0.921 340 S HN 0.562 nan 8.310 nan 0.000 0.554 341 M N 0.848 120.467 119.600 0.032 0.000 2.279 341 M HA -0.028 4.452 4.480 -0.000 0.000 0.264 341 M C 1.994 178.313 176.300 0.031 0.000 1.062 341 M CA 1.580 56.897 55.300 0.028 0.000 1.099 341 M CB -1.736 30.875 32.600 0.019 0.000 1.394 341 M HN 0.932 nan 8.290 nan 0.000 0.426 342 K N 0.997 121.417 120.400 0.035 0.000 2.002 342 K HA -0.171 4.149 4.320 -0.000 0.000 0.209 342 K C 1.774 178.397 176.600 0.038 0.000 1.048 342 K CA 1.689 57.997 56.287 0.034 0.000 0.930 342 K CB 0.032 32.553 32.500 0.035 0.000 0.714 342 K HN 0.358 nan 8.250 nan 0.000 0.438 343 E N 0.461 120.693 120.200 0.053 0.000 2.058 343 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 343 E C 2.104 178.733 176.600 0.050 0.000 0.997 343 E CA 1.671 58.108 56.400 0.062 0.000 0.801 343 E CB -0.199 29.565 29.700 0.107 0.000 0.746 343 E HN 0.353 nan 8.360 nan 0.000 0.450 344 I N 1.369 121.966 120.570 0.046 0.000 2.208 344 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 344 I C 2.676 178.808 176.117 0.025 0.000 1.097 344 I CA 1.432 62.752 61.300 0.035 0.000 1.363 344 I CB -0.355 37.663 38.000 0.031 0.000 1.051 344 I HN 0.137 nan 8.210 nan 0.000 0.413 345 S N 0.870 116.585 115.700 0.025 0.000 2.419 345 S HA -0.099 4.371 4.470 -0.000 0.000 0.233 345 S C 1.746 176.353 174.600 0.012 0.000 1.016 345 S CA 0.997 59.209 58.200 0.019 0.000 0.974 345 S CB -0.568 62.646 63.200 0.024 0.000 0.786 345 S HN 0.473 nan 8.310 nan 0.000 0.492 346 L N 1.023 122.254 121.223 0.014 0.000 2.640 346 L HA 0.313 4.653 4.340 -0.000 0.000 0.230 346 L C 0.574 177.446 176.870 0.003 0.000 1.123 346 L CA -0.166 54.678 54.840 0.007 0.000 0.900 346 L CB -0.133 41.930 42.059 0.007 0.000 1.146 346 L HN 0.224 nan 8.230 nan 0.000 0.484 347 D N 1.884 122.289 120.400 0.008 0.000 2.382 347 D HA 0.017 4.657 4.640 -0.000 0.000 0.259 347 D C -1.558 174.741 176.300 -0.002 0.000 1.224 347 D CA -1.344 52.661 54.000 0.008 0.000 0.894 347 D CB 1.707 42.519 40.800 0.019 0.000 1.127 347 D HN -0.040 nan 8.370 nan 0.000 0.487 348 P HA -0.140 nan 4.420 nan 0.000 0.218 348 P C 1.426 178.718 177.300 -0.013 0.000 1.149 348 P CA 0.979 64.072 63.100 -0.012 0.000 0.817 348 P CB 0.091 31.783 31.700 -0.012 0.000 0.785 349 S N -0.725 114.970 115.700 -0.007 0.000 2.406 349 S HA -0.070 4.400 4.470 -0.000 0.000 0.228 349 S C 1.921 176.512 174.600 -0.014 0.000 1.020 349 S CA 0.784 58.979 58.200 -0.009 0.000 0.965 349 S CB -1.491 61.708 63.200 -0.001 0.000 0.798 349 S HN 0.056 nan 8.310 nan 0.000 0.488 350 L N 0.449 121.665 121.223 -0.011 0.000 2.217 350 L HA 0.040 4.380 4.340 -0.000 0.000 0.211 350 L C 3.056 179.908 176.870 -0.030 0.000 1.107 350 L CA 0.657 55.487 54.840 -0.017 0.000 0.783 350 L CB -0.386 41.669 42.059 -0.007 0.000 0.919 350 L HN 0.225 nan 8.230 nan 0.000 0.442 351 R N 0.285 120.767 120.500 -0.030 0.000 2.066 351 R HA -0.108 4.231 4.340 -0.000 0.000 0.232 351 R C 2.158 178.430 176.300 -0.048 0.000 1.131 351 R CA 1.191 57.265 56.100 -0.042 0.000 0.955 351 R CB -0.710 29.568 30.300 -0.037 0.000 0.851 351 R HN 0.490 nan 8.270 nan 0.000 0.432 352 Q N 0.587 120.364 119.800 -0.038 0.000 2.084 352 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 352 Q C 1.892 177.864 176.000 -0.046 0.000 0.978 352 Q CA 1.997 57.776 55.803 -0.039 0.000 0.844 352 Q CB -0.148 28.573 28.738 -0.029 0.000 0.898 352 Q HN 0.396 nan 8.270 nan 0.000 0.426 353 S N -0.877 114.796 115.700 -0.044 0.000 2.607 353 S HA 0.128 4.598 4.470 -0.000 0.000 0.224 353 S C 1.443 176.003 174.600 -0.068 0.000 0.969 353 S CA 0.351 58.521 58.200 -0.050 0.000 0.927 353 S CB 0.155 63.331 63.200 -0.041 0.000 0.772 353 S HN 0.542 nan 8.310 nan 0.000 0.533 354 G N 0.510 109.264 108.800 -0.078 0.000 2.153 354 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.252 354 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.252 354 G C 0.788 175.624 174.900 -0.106 0.000 0.994 354 G CA 0.487 45.521 45.100 -0.109 0.000 0.698 354 G HN 0.578 nan 8.290 nan 0.000 0.521 355 S N -1.527 114.131 115.700 -0.070 0.000 2.388 355 S HA 0.253 4.723 4.470 -0.000 0.000 0.223 355 S C 1.075 175.651 174.600 -0.040 0.000 1.034 355 S CA 1.010 59.182 58.200 -0.047 0.000 0.963 355 S CB 0.497 63.681 63.200 -0.026 0.000 0.827 355 S HN 0.522 nan 8.310 nan 0.000 0.481 356 V N 2.856 122.744 119.914 -0.043 0.000 2.370 356 V HA 0.469 4.589 4.120 -0.000 0.000 0.283 356 V C -0.690 175.359 176.094 -0.074 0.000 1.023 356 V CA -0.488 61.787 62.300 -0.040 0.000 0.857 356 V CB 1.468 33.279 31.823 -0.019 0.000 0.985 356 V HN 0.054 nan 8.190 nan 0.000 0.443 357 V N 4.139 123.993 119.914 -0.100 0.000 2.444 357 V HA 0.384 4.504 4.120 -0.000 0.000 0.294 357 V C 0.059 176.048 176.094 -0.174 0.000 1.022 357 V CA -0.748 61.463 62.300 -0.147 0.000 0.850 357 V CB 1.797 33.494 31.823 -0.210 0.000 0.992 357 V HN 0.934 nan 8.190 nan 0.000 0.426 358 E N 3.580 123.685 120.200 -0.158 0.000 2.257 358 E HA 0.457 4.807 4.350 -0.000 0.000 0.278 358 E C -1.191 175.266 176.600 -0.239 0.000 1.049 358 E CA -0.178 56.111 56.400 -0.183 0.000 0.876 358 E CB 1.210 30.844 29.700 -0.110 0.000 1.035 358 E HN 0.523 nan 8.360 nan 0.000 0.419 359 V N 4.441 124.112 119.914 -0.404 0.000 2.715 359 V HA 0.248 4.368 4.120 -0.000 0.000 0.310 359 V C -0.431 175.521 176.094 -0.237 0.000 1.054 359 V CA -0.828 61.242 62.300 -0.383 0.000 0.928 359 V CB 1.989 33.442 31.823 -0.616 0.000 1.007 359 V HN 0.703 nan 8.190 nan 0.000 0.437 360 E N 2.464 122.630 120.200 -0.056 0.000 2.146 360 E HA 0.442 4.792 4.350 -0.000 0.000 0.282 360 E C -0.807 175.887 176.600 0.157 0.000 0.989 360 E CA -0.455 55.978 56.400 0.056 0.000 0.799 360 E CB 1.764 31.486 29.700 0.036 0.000 1.088 360 E HN 0.553 nan 8.360 nan 0.000 0.397 361 Q N 3.999 123.949 119.800 0.250 0.000 2.282 361 Q HA 0.313 4.653 4.340 -0.000 0.000 0.260 361 Q C -2.590 173.493 176.000 0.138 0.000 0.964 361 Q CA -2.416 53.536 55.803 0.249 0.000 0.880 361 Q CB 1.160 30.069 28.738 0.285 0.000 1.286 361 Q HN 0.140 nan 8.270 nan 0.000 0.445 362 P HA -0.027 nan 4.420 nan 0.000 0.265 362 P C -0.028 177.304 177.300 0.053 0.000 1.187 362 P CA 0.555 63.696 63.100 0.067 0.000 0.766 362 P CB 0.386 32.120 31.700 0.055 0.000 0.820 363 L N -0.519 120.728 121.223 0.039 0.000 3.159 363 L HA -0.390 3.950 4.340 -0.000 0.000 0.370 363 L C 2.127 179.017 176.870 0.034 0.000 1.458 363 L CA 2.064 56.921 54.840 0.027 0.000 3.093 363 L CB -1.433 40.634 42.059 0.013 0.000 1.152 363 L HN 0.407 nan 8.230 nan 0.000 0.779 364 R N 1.334 121.861 120.500 0.044 0.000 2.090 364 R HA 0.191 4.531 4.340 -0.000 0.000 0.228 364 R C 1.296 177.642 176.300 0.076 0.000 1.110 364 R CA 1.744 57.876 56.100 0.052 0.000 0.973 364 R CB 0.082 30.410 30.300 0.047 0.000 0.869 364 R HN 0.706 nan 8.270 nan 0.000 0.440 365 G N 0.860 109.716 108.800 0.094 0.000 2.488 365 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.237 365 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.237 365 G C -1.222 173.765 174.900 0.146 0.000 1.209 365 G CA 0.020 45.177 45.100 0.095 0.000 0.929 365 G HN 0.353 nan 8.290 nan 0.000 0.578 366 K N 0.639 121.105 120.400 0.109 0.000 2.382 366 K HA 0.526 4.846 4.320 -0.000 0.000 0.275 366 K C -0.080 176.641 176.600 0.202 0.000 1.009 366 K CA 0.657 57.003 56.287 0.099 0.000 0.970 366 K CB 0.565 33.089 32.500 0.041 0.000 0.934 366 K HN 0.759 nan 8.250 nan 0.000 0.479 367 Y N -0.774 119.543 120.300 0.029 0.000 2.644 367 Y HA 0.584 5.134 4.550 0.000 0.000 0.338 367 Y C -1.439 174.478 175.900 0.028 0.000 1.119 367 Y CA -1.546 56.574 58.100 0.033 0.000 1.060 367 Y CB 1.051 39.538 38.460 0.047 0.000 1.294 367 Y HN 0.216 nan 8.280 nan 0.000 0.472 368 L N 2.077 123.338 121.223 0.063 0.000 2.325 368 L HA 0.733 5.073 4.340 -0.000 0.000 0.278 368 L C -0.150 176.762 176.870 0.070 0.000 1.023 368 L CA -0.761 54.061 54.840 -0.029 0.000 0.811 368 L CB 2.047 44.122 42.059 0.026 0.000 1.249 368 L HN 0.914 nan 8.230 nan 0.000 0.431 369 T N 0.942 115.492 114.554 -0.006 0.000 2.896 369 T HA 0.504 4.854 4.350 -0.000 0.000 0.297 369 T C -0.867 173.873 174.700 0.066 0.000 1.108 369 T CA -0.396 61.769 62.100 0.109 0.000 1.004 369 T CB 1.880 70.852 68.868 0.173 0.000 1.159 369 T HN 0.182 nan 8.240 nan 0.000 0.499 370 V N 3.656 123.643 119.914 0.120 0.000 2.508 370 V HA 0.481 4.601 4.120 -0.000 0.000 0.281 370 V C 1.458 177.619 176.094 0.111 0.000 1.041 370 V CA 0.203 62.561 62.300 0.097 0.000 1.016 370 V CB 0.671 32.559 31.823 0.109 0.000 0.984 370 V HN 1.025 nan 8.190 nan 0.000 0.478 371 G N 2.791 111.574 108.800 -0.029 0.000 2.489 371 G HA2 0.157 4.117 3.960 -0.000 0.000 0.271 371 G HA3 0.157 4.117 3.960 -0.000 0.000 0.271 371 G C 0.104 174.953 174.900 -0.086 0.000 1.427 371 G CA -0.297 44.667 45.100 -0.226 0.000 1.057 371 G HN 0.838 nan 8.290 nan 0.000 0.532 372 C N 1.063 120.226 119.300 -0.230 0.000 2.624 372 C HA 0.411 4.871 4.460 -0.000 0.000 0.397 372 C C -0.534 174.520 174.990 0.107 0.000 1.331 372 C CA -1.332 57.755 59.018 0.115 0.000 1.716 372 C CB 0.406 28.233 27.740 0.145 0.000 2.452 372 C HN 0.470 nan 8.230 nan 0.000 0.586 373 P HA -0.046 nan 4.420 nan 0.000 0.218 373 P C 0.540 177.850 177.300 0.018 0.000 1.152 373 P CA 1.119 64.261 63.100 0.070 0.000 0.826 373 P CB -0.127 31.621 31.700 0.080 0.000 0.790 374 M N -1.027 118.585 119.600 0.020 0.000 2.288 374 M HA 0.391 4.871 4.480 -0.000 0.000 0.334 374 M C -0.418 175.723 176.300 -0.265 0.000 1.150 374 M CA -0.040 55.170 55.300 -0.150 0.000 1.118 374 M CB 0.476 32.935 32.600 -0.234 0.000 1.501 374 M HN -0.322 nan 8.290 nan 0.000 0.462 375 K N 2.956 123.139 120.400 -0.362 0.000 2.244 375 K HA 0.639 4.959 4.320 -0.000 0.000 0.260 375 K C -1.477 174.874 176.600 -0.416 0.000 0.951 375 K CA -0.167 55.953 56.287 -0.278 0.000 0.826 375 K CB 1.281 33.695 32.500 -0.143 0.000 1.108 375 K HN 0.681 nan 8.250 nan 0.000 0.433 376 F N 0.253 120.158 119.950 -0.074 0.000 2.495 376 F HA 0.142 4.669 4.527 -0.000 0.000 0.327 376 F C 1.682 177.465 175.800 -0.028 0.000 1.103 376 F CA -0.665 57.324 58.000 -0.019 0.000 0.949 376 F CB 1.865 40.906 39.000 0.068 0.000 1.142 376 F HN 0.568 nan 8.300 nan 0.000 0.457 377 S N 0.998 116.797 115.700 0.164 0.000 2.461 377 S HA 0.035 4.505 4.470 -0.000 0.000 0.228 377 S C 1.383 176.050 174.600 0.113 0.000 1.005 377 S CA 0.624 58.880 58.200 0.094 0.000 0.942 377 S CB -0.162 63.072 63.200 0.057 0.000 0.776 377 S HN 0.660 nan 8.310 nan 0.000 0.514 378 A N 0.318 123.245 122.820 0.178 0.000 2.423 378 A HA 0.649 4.969 4.320 -0.000 0.000 0.246 378 A C 0.078 177.807 177.584 0.241 0.000 1.278 378 A CA -0.604 51.526 52.037 0.155 0.000 0.903 378 A CB -0.317 18.752 19.000 0.115 0.000 0.997 378 A HN 0.894 nan 8.150 nan 0.000 0.510 379 F N -2.174 117.792 119.950 0.026 0.000 2.704 379 F HA 0.497 5.024 4.527 -0.000 0.000 0.312 379 F C -1.651 174.169 175.800 0.033 0.000 1.108 379 F CA -0.407 57.579 58.000 -0.023 0.000 1.005 379 F CB 0.533 39.451 39.000 -0.136 0.000 1.277 379 F HN -0.231 nan 8.300 nan 0.000 0.445 380 T N 5.352 119.638 114.554 -0.448 0.000 2.815 380 T HA 0.516 4.866 4.350 -0.000 0.000 0.289 380 T C -2.746 171.699 174.700 -0.426 0.000 1.000 380 T CA -1.222 60.604 62.100 -0.457 0.000 0.958 380 T CB 1.409 70.166 68.868 -0.184 0.000 0.944 380 T HN 0.413 nan 8.240 nan 0.000 0.442 381 P HA 0.242 nan 4.420 nan 0.000 0.269 381 P C -0.720 176.479 177.300 -0.169 0.000 1.209 381 P CA -0.304 62.693 63.100 -0.173 0.000 0.776 381 P CB 0.467 32.053 31.700 -0.191 0.000 0.876 382 D N 2.395 122.752 120.400 -0.072 0.000 2.441 382 D HA 0.276 4.916 4.640 -0.000 0.000 0.231 382 D C -0.652 175.578 176.300 -0.117 0.000 1.073 382 D CA -0.325 53.625 54.000 -0.083 0.000 0.850 382 D CB -0.012 40.787 40.800 -0.001 0.000 1.062 382 D HN 0.155 nan 8.370 nan 0.000 0.524 383 I N 3.906 124.335 120.570 -0.235 0.000 2.325 383 I HA 0.251 4.421 4.170 -0.000 0.000 0.291 383 I C 0.840 176.929 176.117 -0.045 0.000 1.019 383 I CA -0.372 60.779 61.300 -0.249 0.000 1.302 383 I CB 0.860 38.551 38.000 -0.514 0.000 1.401 383 I HN 0.110 nan 8.210 nan 0.000 0.485 384 K N 4.099 124.560 120.400 0.101 0.000 2.279 384 K HA 0.778 5.098 4.320 -0.000 0.000 0.238 384 K C -0.314 176.388 176.600 0.171 0.000 1.084 384 K CA -0.941 55.411 56.287 0.108 0.000 0.885 384 K CB 1.352 33.922 32.500 0.115 0.000 1.319 384 K HN 0.601 nan 8.250 nan 0.000 0.494 385 A N 0.586 123.509 122.820 0.172 0.000 2.429 385 A HA 0.447 4.767 4.320 -0.000 0.000 0.242 385 A C -0.175 177.538 177.584 0.215 0.000 1.088 385 A CA 0.091 52.269 52.037 0.235 0.000 0.784 385 A CB -0.037 19.079 19.000 0.194 0.000 1.038 385 A HN 0.674 nan 8.150 nan 0.000 0.501 386 A N 1.707 124.654 122.820 0.213 0.000 2.302 386 A HA 0.697 5.017 4.320 -0.000 0.000 0.285 386 A C -2.336 175.399 177.584 0.253 0.000 1.105 386 A CA -1.667 50.462 52.037 0.153 0.000 0.816 386 A CB 0.022 19.032 19.000 0.017 0.000 1.067 386 A HN 0.674 nan 8.150 nan 0.000 0.489 387 P HA 0.297 nan 4.420 nan 0.000 0.279 387 P C -0.598 176.845 177.300 0.237 0.000 1.239 387 P CA -0.127 63.155 63.100 0.303 0.000 0.789 387 P CB 0.595 32.513 31.700 0.363 0.000 0.933 388 L N 2.330 123.613 121.223 0.100 0.000 2.461 388 L HA 0.104 4.444 4.340 -0.000 0.000 0.272 388 L C 1.164 178.022 176.870 -0.020 0.000 1.197 388 L CA -0.880 53.961 54.840 0.001 0.000 0.836 388 L CB -0.136 41.903 42.059 -0.033 0.000 1.105 388 L HN 0.302 nan 8.230 nan 0.000 0.477 389 L N 3.217 124.393 121.223 -0.078 0.000 2.584 389 L HA 0.181 4.521 4.340 -0.000 0.000 0.272 389 L C 1.108 177.959 176.870 -0.030 0.000 1.195 389 L CA 1.324 56.126 54.840 -0.064 0.000 0.920 389 L CB 0.080 42.081 42.059 -0.096 0.000 1.173 389 L HN 0.827 nan 8.230 nan 0.000 0.489 390 G N 2.799 111.600 108.800 0.002 0.000 2.166 390 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.260 390 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.260 390 G C 0.976 175.854 174.900 -0.036 0.000 0.986 390 G CA 0.747 45.848 45.100 0.002 0.000 0.683 390 G HN 0.806 nan 8.290 nan 0.000 0.527 391 E N -0.316 119.824 120.200 -0.100 0.000 2.171 391 E HA -0.193 4.157 4.350 -0.000 0.000 0.197 391 E C 1.436 177.809 176.600 -0.379 0.000 0.997 391 E CA 1.278 57.508 56.400 -0.285 0.000 0.810 391 E CB -0.129 29.297 29.700 -0.457 0.000 0.738 391 E HN 0.808 nan 8.360 nan 0.000 0.467 392 H N -1.307 117.772 119.070 0.014 0.000 2.592 392 H HA 0.167 4.723 4.556 0.000 0.000 0.279 392 H C 1.395 176.727 175.328 0.007 0.000 1.089 392 H CA 0.292 56.347 56.048 0.013 0.000 1.150 392 H CB 0.713 30.484 29.762 0.015 0.000 1.575 392 H HN 0.075 nan 8.280 nan 0.000 0.547 393 T N 1.320 115.917 114.554 0.072 0.000 2.635 393 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 393 T C 2.446 177.168 174.700 0.037 0.000 1.040 393 T CA 1.657 63.783 62.100 0.043 0.000 1.156 393 T CB -0.179 68.697 68.868 0.014 0.000 0.863 393 T HN 0.499 nan 8.240 nan 0.000 0.430 394 A N 1.570 124.407 122.820 0.028 0.000 1.883 394 A HA 0.068 4.388 4.320 -0.000 0.000 0.217 394 A C 2.691 180.305 177.584 0.051 0.000 1.186 394 A CA 2.149 54.203 52.037 0.029 0.000 0.624 394 A CB -1.308 17.703 19.000 0.018 0.000 0.822 394 A HN 0.532 nan 8.150 nan 0.000 0.444 395 A N -0.677 122.181 122.820 0.064 0.000 1.892 395 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 395 A C 2.268 179.894 177.584 0.070 0.000 1.188 395 A CA 2.059 54.139 52.037 0.072 0.000 0.631 395 A CB -1.087 17.972 19.000 0.099 0.000 0.822 395 A HN 0.456 nan 8.150 nan 0.000 0.447 396 V N -0.016 119.942 119.914 0.073 0.000 2.343 396 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 396 V C 2.575 178.721 176.094 0.087 0.000 1.051 396 V CA 1.941 64.276 62.300 0.060 0.000 1.036 396 V CB -0.718 31.130 31.823 0.043 0.000 0.654 396 V HN 0.564 nan 8.190 nan 0.000 0.451 397 L N -0.667 120.614 121.223 0.098 0.000 2.046 397 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 397 L C 2.658 179.663 176.870 0.224 0.000 1.077 397 L CA 1.648 56.595 54.840 0.179 0.000 0.747 397 L CB -0.589 41.507 42.059 0.062 0.000 0.896 397 L HN 0.357 nan 8.230 nan 0.000 0.432 398 Q N -0.101 119.776 119.800 0.129 0.000 2.124 398 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 398 Q C 2.087 178.127 176.000 0.068 0.000 0.977 398 Q CA 1.496 57.359 55.803 0.100 0.000 0.850 398 Q CB -0.079 28.699 28.738 0.067 0.000 0.901 398 Q HN 0.501 nan 8.270 nan 0.000 0.429 399 E N 0.535 120.770 120.200 0.058 0.000 2.160 399 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 399 E C 1.715 178.325 176.600 0.016 0.000 0.991 399 E CA 0.833 57.252 56.400 0.031 0.000 0.810 399 E CB -0.056 29.659 29.700 0.025 0.000 0.742 399 E HN 0.331 nan 8.360 nan 0.000 0.466 400 L N -0.852 120.395 121.223 0.039 0.000 2.465 400 L HA 0.035 4.375 4.340 -0.000 0.000 0.224 400 L C 1.530 178.317 176.870 -0.138 0.000 1.145 400 L CA 0.635 55.462 54.840 -0.021 0.000 0.834 400 L CB -0.047 42.045 42.059 0.055 0.000 0.944 400 L HN 0.377 nan 8.230 nan 0.000 0.451 401 G N -1.849 106.902 108.800 -0.083 0.000 2.163 401 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.213 401 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.213 401 G C -0.008 174.812 174.900 -0.134 0.000 0.991 401 G CA -0.656 44.371 45.100 -0.122 0.000 0.653 401 G HN 0.215 nan 8.290 nan 0.000 0.518 402 Y N 2.428 122.732 120.300 0.007 0.000 2.425 402 Y HA 0.417 4.967 4.550 -0.000 0.000 0.331 402 Y C 1.540 177.444 175.900 0.007 0.000 1.157 402 Y CA 0.407 58.512 58.100 0.008 0.000 1.372 402 Y CB 0.903 39.369 38.460 0.010 0.000 1.253 402 Y HN 0.370 nan 8.280 nan 0.000 0.536 403 S N 0.616 116.426 115.700 0.183 0.000 2.624 403 S HA 0.078 4.548 4.470 -0.000 0.000 0.263 403 S C 0.581 175.234 174.600 0.088 0.000 1.287 403 S CA -0.707 57.554 58.200 0.102 0.000 0.990 403 S CB 0.953 64.197 63.200 0.074 0.000 0.950 403 S HN 0.670 nan 8.310 nan 0.000 0.561 404 D N 0.842 121.274 120.400 0.053 0.000 2.144 404 D HA -0.079 4.561 4.640 -0.000 0.000 0.199 404 D C 1.338 177.653 176.300 0.024 0.000 0.984 404 D CA 1.355 55.376 54.000 0.034 0.000 0.834 404 D CB -0.451 40.363 40.800 0.023 0.000 0.955 404 D HN 0.593 nan 8.370 nan 0.000 0.465 405 D N 0.739 121.156 120.400 0.029 0.000 2.097 405 D HA -0.127 4.513 4.640 -0.000 0.000 0.195 405 D C 1.964 178.276 176.300 0.020 0.000 0.989 405 D CA 0.804 54.816 54.000 0.020 0.000 0.827 405 D CB -0.280 40.534 40.800 0.024 0.000 0.966 405 D HN 0.359 nan 8.370 nan 0.000 0.456 406 E N 0.106 120.336 120.200 0.050 0.000 2.085 406 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 406 E C 2.317 178.890 176.600 -0.045 0.000 0.994 406 E CA 0.609 57.038 56.400 0.050 0.000 0.801 406 E CB -0.053 29.768 29.700 0.202 0.000 0.743 406 E HN 0.311 nan 8.360 nan 0.000 0.453 407 I N 0.785 121.332 120.570 -0.039 0.000 2.202 407 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 407 I C 2.519 178.597 176.117 -0.065 0.000 1.091 407 I CA 0.859 62.110 61.300 -0.082 0.000 1.368 407 I CB -0.310 37.667 38.000 -0.037 0.000 1.058 407 I HN 0.093 nan 8.210 nan 0.000 0.410 408 A N 0.878 123.675 122.820 -0.037 0.000 1.908 408 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 408 A C 2.542 180.094 177.584 -0.053 0.000 1.181 408 A CA 2.055 54.069 52.037 -0.038 0.000 0.627 408 A CB -0.890 18.097 19.000 -0.022 0.000 0.818 408 A HN 0.445 nan 8.150 nan 0.000 0.445 409 A N -0.745 122.047 122.820 -0.047 0.000 1.902 409 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 409 A C 2.264 179.801 177.584 -0.078 0.000 1.181 409 A CA 1.848 53.853 52.037 -0.053 0.000 0.623 409 A CB -0.539 18.443 19.000 -0.030 0.000 0.818 409 A HN 0.536 nan 8.150 nan 0.000 0.443 410 M N -0.931 118.613 119.600 -0.093 0.000 2.108 410 M HA -0.186 4.294 4.480 -0.000 0.000 0.261 410 M C 2.314 178.553 176.300 -0.101 0.000 1.066 410 M CA 2.077 57.314 55.300 -0.105 0.000 1.107 410 M CB -0.273 32.237 32.600 -0.150 0.000 1.356 410 M HN 0.464 nan 8.290 nan 0.000 0.406 411 K N 0.073 120.415 120.400 -0.097 0.000 2.026 411 K HA -0.254 4.066 4.320 -0.000 0.000 0.208 411 K C 2.065 178.557 176.600 -0.181 0.000 1.048 411 K CA 1.694 57.922 56.287 -0.097 0.000 0.929 411 K CB -0.062 32.398 32.500 -0.066 0.000 0.713 411 K HN 0.114 nan 8.250 nan 0.000 0.439 412 Q N 1.158 120.853 119.800 -0.174 0.000 2.135 412 Q HA -0.138 4.202 4.340 -0.000 0.000 0.204 412 Q C 0.844 176.605 176.000 -0.399 0.000 0.981 412 Q CA 1.830 57.492 55.803 -0.234 0.000 0.856 412 Q CB -0.046 28.614 28.738 -0.131 0.000 0.902 412 Q HN 0.282 nan 8.270 nan 0.000 0.425 413 N N -0.014 118.522 118.700 -0.272 0.000 2.314 413 N HA -0.004 4.736 4.740 -0.000 0.000 0.200 413 N C -0.751 174.681 175.510 -0.129 0.000 1.135 413 N CA 0.423 53.354 53.050 -0.198 0.000 0.835 413 N CB 0.168 38.612 38.487 -0.071 0.000 0.989 413 N HN 0.316 nan 8.380 nan 0.000 0.478 414 H N -1.481 117.585 119.070 -0.006 0.000 2.861 414 H HA -0.204 4.352 4.556 -0.000 0.000 0.289 414 H C 1.159 176.487 175.328 0.000 0.000 1.176 414 H CA 0.778 56.825 56.048 -0.002 0.000 1.146 414 H CB -1.606 28.157 29.762 0.002 0.000 1.330 414 H HN 0.350 nan 8.280 nan 0.000 0.379 415 A N 0.370 123.216 122.820 0.043 0.000 2.067 415 A HA 0.254 4.574 4.320 -0.000 0.000 0.217 415 A C 1.483 179.079 177.584 0.021 0.000 1.156 415 A CA 1.144 53.198 52.037 0.029 0.000 0.683 415 A CB 0.234 19.227 19.000 -0.011 0.000 0.808 415 A HN 0.537 nan 8.150 nan 0.000 0.455 416 I N 0.000 120.575 120.570 0.009 0.000 2.984 416 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 416 I CA 0.000 61.305 61.300 0.009 0.000 1.566 416 I CB 0.000 37.985 38.000 -0.025 0.000 1.214 416 I HN 0.000 nan 8.210 nan 0.000 0.494