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 1cb8_1_A DATA FIRST_RESID 26 DATA SEQUENCE GTAELIMKRV MLDLKKPLRN MDKVAEKNLN TLQPDGSWKD VPYKDDAMTN DATA SEQUENCE WLPNNHLLQL ETIIQAYIEK DSHYYGDDKV FDQISKAFKY WYDSDPKSRN DATA SEQUENCE WWHNEIATPQ ALGEMLILMR YGKKPLDEAL VHKLTERMKR GEPEKKTGAN DATA SEQUENCE KTDIALHYFY RALLTSDEAL LSFAVKELFY PVQFVHYEEG LQYDYSYLQH DATA SEQUENCE GPQLQISSYG AVFITGVLKL ANYVRDTPYA LSTEKLAIFS KYYRDSYLKA DATA SEQUENCE IRGSYMDFNV EGRGVSRPDI LNKKAEKKRL LVAKMIDLKH TEEWADAIAR DATA SEQUENCE TDSTVAAGYK IEPYHHQFWN GDYVQHLRPA YSFNVRMVSK RTRRSESGNK DATA SEQUENCE ENLLGRYLSD GATNIQLRGP EYYNIMPVWE WDKIPGITSR DYLTDRPLTK DATA SEQUENCE LWGEQGSNDF AGGVSDGVYG ASAYALDYDS LQAKKAWFFF DKEIVCLGAG DATA SEQUENCE INSNAPENIT TTLNQSWLNG PVISTAGKTG RGKITTFKAQ GQFWLLHDAI DATA SEQUENCE GYYFPEGANL SLSTQSQKGN WFHINNSHSK DEVSGDVFKL WINHGARPEN DATA SEQUENCE AQYAYIVLPG INKPEEIKKY NGTAPKVLAN TNQLQAVYHQ QLDMVQAIFY DATA SEQUENCE TAGKLSVAGI EIETDKPCAV LIKHINGKQV IWAADPLQKE KTAVLSIRDL DATA SEQUENCE KTGKTNRVKI DFPQQEFAGA TVELK 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 26 G HA2 0.000 nan 3.960 nan 0.000 0.244 26 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 26 G C 0.000 174.941 174.900 0.068 0.000 0.946 26 G CA 0.000 45.131 45.100 0.052 0.000 0.502 27 T N 1.786 116.394 114.554 0.090 0.000 2.720 27 T HA -0.108 4.244 4.350 0.004 0.000 0.268 27 T C 2.799 177.567 174.700 0.113 0.000 1.037 27 T CA 2.503 64.677 62.100 0.123 0.000 1.144 27 T CB -0.105 68.870 68.868 0.178 0.000 0.864 27 T HN 0.953 nan 8.240 nan 0.000 0.444 28 A N 1.368 124.238 122.820 0.084 0.000 1.902 28 A HA -0.121 4.201 4.320 0.004 0.000 0.217 28 A C 2.222 179.818 177.584 0.020 0.000 1.181 28 A CA 1.955 54.009 52.037 0.028 0.000 0.623 28 A CB -0.570 18.432 19.000 0.002 0.000 0.818 28 A HN 0.462 nan 8.150 nan 0.000 0.443 29 E N -0.123 120.099 120.200 0.037 0.000 2.077 29 E HA -0.166 4.186 4.350 0.004 0.000 0.193 29 E C 1.792 178.434 176.600 0.070 0.000 0.989 29 E CA 1.300 57.729 56.400 0.048 0.000 0.800 29 E CB -0.458 29.271 29.700 0.047 0.000 0.746 29 E HN 0.433 nan 8.360 nan 0.000 0.452 30 L N 0.339 121.605 121.223 0.072 0.000 2.012 30 L HA -0.140 4.203 4.340 0.004 0.000 0.210 30 L C 2.222 179.140 176.870 0.080 0.000 1.073 30 L CA 1.824 56.711 54.840 0.077 0.000 0.748 30 L CB -0.473 41.639 42.059 0.087 0.000 0.891 30 L HN 0.276 nan 8.230 nan 0.000 0.431 31 I N -1.097 119.528 120.570 0.090 0.000 2.179 31 I HA -0.348 3.824 4.170 0.004 0.000 0.242 31 I C 2.617 178.745 176.117 0.019 0.000 1.088 31 I CA 2.019 63.385 61.300 0.109 0.000 1.357 31 I CB -0.353 37.734 38.000 0.146 0.000 1.051 31 I HN 0.404 nan 8.210 nan 0.000 0.409 32 M N 0.884 120.478 119.600 -0.010 0.000 2.108 32 M HA -0.276 4.207 4.480 0.004 0.000 0.261 32 M C 2.394 178.703 176.300 0.015 0.000 1.066 32 M CA 1.839 57.127 55.300 -0.021 0.000 1.107 32 M CB -0.159 32.457 32.600 0.026 0.000 1.356 32 M HN 0.070 nan 8.290 nan 0.000 0.406 33 K N -0.054 120.378 120.400 0.052 0.000 2.103 33 K HA -0.203 4.119 4.320 0.004 0.000 0.207 33 K C 1.893 178.414 176.600 -0.131 0.000 1.048 33 K CA 1.616 57.864 56.287 -0.064 0.000 0.930 33 K CB -0.048 32.454 32.500 0.004 0.000 0.716 33 K HN 0.370 nan 8.250 nan 0.000 0.444 34 R N 0.084 120.551 120.500 -0.055 0.000 2.081 34 R HA -0.091 4.251 4.340 0.004 0.000 0.235 34 R C 2.302 178.523 176.300 -0.133 0.000 1.131 34 R CA 1.464 57.553 56.100 -0.017 0.000 0.960 34 R CB -0.325 30.047 30.300 0.120 0.000 0.856 34 R HN 0.049 nan 8.270 nan 0.000 0.436 35 V N 1.566 121.265 119.914 -0.360 0.000 2.255 35 V HA -0.324 3.798 4.120 0.004 0.000 0.247 35 V C 2.488 178.442 176.094 -0.232 0.000 1.051 35 V CA 1.897 63.878 62.300 -0.532 0.000 1.018 35 V CB -0.569 30.975 31.823 -0.465 0.000 0.641 35 V HN 0.398 nan 8.190 nan 0.000 0.445 36 M N -0.192 119.280 119.600 -0.214 0.000 2.106 36 M HA -0.209 4.274 4.480 0.004 0.000 0.259 36 M C 2.139 178.323 176.300 -0.193 0.000 1.068 36 M CA 2.139 57.301 55.300 -0.230 0.000 1.100 36 M CB -0.722 31.569 32.600 -0.514 0.000 1.351 36 M HN 0.318 nan 8.290 nan 0.000 0.404 37 L N -0.173 120.942 121.223 -0.180 0.000 2.141 37 L HA -0.207 4.135 4.340 0.004 0.000 0.209 37 L C 2.056 178.904 176.870 -0.037 0.000 1.094 37 L CA 1.466 56.241 54.840 -0.108 0.000 0.763 37 L CB -0.805 41.205 42.059 -0.082 0.000 0.908 37 L HN 0.291 nan 8.230 nan 0.000 0.437 38 D N -0.006 120.399 120.400 0.008 0.000 2.224 38 D HA -0.102 4.540 4.640 0.004 0.000 0.205 38 D C 2.165 178.492 176.300 0.044 0.000 0.965 38 D CA 0.858 54.906 54.000 0.079 0.000 0.852 38 D CB 0.167 41.118 40.800 0.252 0.000 0.947 38 D HN 0.208 nan 8.370 nan 0.000 0.494 39 L N -0.153 121.068 121.223 -0.004 0.000 2.446 39 L HA 0.060 4.402 4.340 0.004 0.000 0.219 39 L C 0.998 177.855 176.870 -0.021 0.000 1.116 39 L CA 0.125 54.957 54.840 -0.014 0.000 0.844 39 L CB -0.134 41.895 42.059 -0.049 0.000 0.970 39 L HN -0.171 nan 8.230 nan 0.000 0.457 40 K N 1.943 122.322 120.400 -0.035 0.000 2.527 40 K HA 0.048 4.370 4.320 0.004 0.000 0.278 40 K C -0.018 176.569 176.600 -0.022 0.000 0.981 40 K CA 0.530 56.796 56.287 -0.034 0.000 1.009 40 K CB 0.501 32.970 32.500 -0.051 0.000 0.895 40 K HN -0.062 nan 8.250 nan 0.000 0.493 41 K N 2.216 122.604 120.400 -0.020 0.000 2.221 41 K HA 0.440 4.762 4.320 0.004 0.000 0.243 41 K C -2.278 174.309 176.600 -0.021 0.000 0.968 41 K CA -2.040 54.237 56.287 -0.017 0.000 0.846 41 K CB 0.745 33.236 32.500 -0.015 0.000 1.141 41 K HN 0.303 nan 8.250 nan 0.000 0.434 42 P HA 0.015 nan 4.420 nan 0.000 0.268 42 P C 0.722 178.008 177.300 -0.023 0.000 1.205 42 P CA -0.262 62.825 63.100 -0.021 0.000 0.771 42 P CB 0.507 32.198 31.700 -0.016 0.000 0.858 43 L N 3.297 124.502 121.223 -0.030 0.000 2.109 43 L HA -0.007 4.335 4.340 0.004 0.000 0.207 43 L C 0.833 177.686 176.870 -0.030 0.000 1.086 43 L CA 1.364 56.181 54.840 -0.038 0.000 0.760 43 L CB -0.473 41.555 42.059 -0.051 0.000 0.910 43 L HN 0.254 nan 8.230 nan 0.000 0.437 44 R N 1.093 121.581 120.500 -0.021 0.000 2.458 44 R HA -0.048 4.295 4.340 0.004 0.000 0.303 44 R C 0.435 176.733 176.300 -0.004 0.000 1.013 44 R CA 0.766 56.860 56.100 -0.011 0.000 1.026 44 R CB -0.259 30.037 30.300 -0.007 0.000 0.948 44 R HN 0.387 nan 8.270 nan 0.000 0.417 45 N N 0.825 119.527 118.700 0.004 0.000 2.936 45 N HA -0.264 4.478 4.740 0.004 0.000 0.236 45 N C 0.832 176.352 175.510 0.017 0.000 0.930 45 N CA 1.255 54.313 53.050 0.014 0.000 0.966 45 N CB -0.709 37.784 38.487 0.009 0.000 1.090 45 N HN 0.665 nan 8.380 nan 0.000 0.592 46 M N 0.320 119.925 119.600 0.008 0.000 2.073 46 M HA -0.211 4.271 4.480 0.004 0.000 0.258 46 M C 0.902 177.235 176.300 0.055 0.000 1.070 46 M CA 2.216 57.525 55.300 0.016 0.000 1.103 46 M CB -0.054 32.547 32.600 0.002 0.000 1.321 46 M HN 0.111 nan 8.290 nan 0.000 0.405 47 D N 0.031 120.477 120.400 0.077 0.000 2.144 47 D HA -0.153 4.489 4.640 0.004 0.000 0.200 47 D C 1.844 178.260 176.300 0.194 0.000 0.978 47 D CA 1.118 55.234 54.000 0.193 0.000 0.833 47 D CB -0.383 40.505 40.800 0.147 0.000 0.961 47 D HN 0.444 nan 8.370 nan 0.000 0.470 48 K N 0.762 121.231 120.400 0.115 0.000 2.009 48 K HA -0.143 4.179 4.320 0.004 0.000 0.210 48 K C 1.965 178.609 176.600 0.074 0.000 1.049 48 K CA 1.110 57.453 56.287 0.093 0.000 0.929 48 K CB -0.022 32.512 32.500 0.057 0.000 0.714 48 K HN -0.058 nan 8.250 nan 0.000 0.440 49 V N 1.099 121.040 119.914 0.045 0.000 2.244 49 V HA -0.239 3.883 4.120 0.004 0.000 0.244 49 V C 2.436 178.531 176.094 0.001 0.000 1.042 49 V CA 1.994 64.300 62.300 0.009 0.000 1.006 49 V CB -0.909 30.906 31.823 -0.014 0.000 0.641 49 V HN 0.509 nan 8.190 nan 0.000 0.446 50 A N -0.348 122.476 122.820 0.006 0.000 1.958 50 A HA -0.343 3.979 4.320 0.004 0.000 0.221 50 A C 2.268 179.790 177.584 -0.104 0.000 1.178 50 A CA 2.450 54.447 52.037 -0.067 0.000 0.642 50 A CB -0.572 18.381 19.000 -0.080 0.000 0.816 50 A HN 0.691 nan 8.150 nan 0.000 0.453 51 E N -0.338 119.887 120.200 0.042 0.000 2.028 51 E HA -0.211 4.141 4.350 0.004 0.000 0.190 51 E C 2.086 178.728 176.600 0.069 0.000 0.984 51 E CA 1.304 57.768 56.400 0.106 0.000 0.800 51 E CB -0.186 29.667 29.700 0.255 0.000 0.758 51 E HN 0.598 nan 8.360 nan 0.000 0.448 52 K N 0.158 120.594 120.400 0.059 0.000 2.107 52 K HA -0.249 4.073 4.320 0.004 0.000 0.211 52 K C 1.786 178.426 176.600 0.068 0.000 1.049 52 K CA 1.965 58.281 56.287 0.048 0.000 0.927 52 K CB -0.054 32.456 32.500 0.017 0.000 0.714 52 K HN 0.133 nan 8.250 nan 0.000 0.452 53 N N 0.600 119.336 118.700 0.060 0.000 2.197 53 N HA -0.122 4.620 4.740 0.004 0.000 0.184 53 N C 1.744 177.422 175.510 0.280 0.000 1.030 53 N CA 0.712 53.872 53.050 0.183 0.000 0.851 53 N CB -0.490 38.029 38.487 0.054 0.000 1.003 53 N HN 0.088 nan 8.380 nan 0.000 0.430 54 L N 2.414 123.690 121.223 0.088 0.000 2.129 54 L HA -0.200 4.143 4.340 0.004 0.000 0.212 54 L C 1.679 178.550 176.870 0.001 0.000 1.087 54 L CA 1.737 56.570 54.840 -0.012 0.000 0.757 54 L CB -0.981 40.958 42.059 -0.201 0.000 0.896 54 L HN 0.415 nan 8.230 nan 0.000 0.434 55 N N -3.434 115.294 118.700 0.046 0.000 2.290 55 N HA -0.161 4.581 4.740 0.004 0.000 0.179 55 N C 1.636 177.164 175.510 0.029 0.000 1.016 55 N CA 1.149 54.224 53.050 0.041 0.000 0.871 55 N CB -0.577 37.949 38.487 0.065 0.000 0.987 55 N HN 0.180 nan 8.380 nan 0.000 0.431 56 T N -0.218 114.389 114.554 0.088 0.000 3.160 56 T HA 0.097 4.450 4.350 0.004 0.000 0.257 56 T C 0.192 174.864 174.700 -0.047 0.000 1.147 56 T CA -0.326 61.834 62.100 0.100 0.000 1.064 56 T CB -0.533 68.464 68.868 0.216 0.000 0.949 56 T HN 0.197 nan 8.240 nan 0.000 0.526 57 L N 3.369 124.464 121.223 -0.212 0.000 2.433 57 L HA 0.321 4.663 4.340 0.004 0.000 0.275 57 L C 0.202 176.820 176.870 -0.420 0.000 1.128 57 L CA 0.028 54.475 54.840 -0.656 0.000 0.875 57 L CB 0.418 42.113 42.059 -0.607 0.000 1.171 57 L HN 0.259 nan 8.230 nan 0.000 0.463 58 Q N 6.270 125.808 119.800 -0.437 0.000 2.454 58 Q HA 0.112 4.454 4.340 0.004 0.000 0.247 58 Q C -1.467 174.380 176.000 -0.255 0.000 1.028 58 Q CA -1.057 54.583 55.803 -0.271 0.000 0.910 58 Q CB 0.053 28.645 28.738 -0.242 0.000 1.276 58 Q HN 0.513 nan 8.270 nan 0.000 0.489 59 P HA -0.186 nan 4.420 nan 0.000 0.221 59 P C 0.321 177.535 177.300 -0.143 0.000 1.145 59 P CA 1.194 64.216 63.100 -0.130 0.000 0.795 59 P CB 0.222 31.871 31.700 -0.086 0.000 0.775 60 D N -1.144 119.144 120.400 -0.186 0.000 2.312 60 D HA -0.023 4.619 4.640 0.004 0.000 0.211 60 D C 1.456 177.590 176.300 -0.276 0.000 0.964 60 D CA 1.213 55.092 54.000 -0.201 0.000 0.877 60 D CB -0.660 39.985 40.800 -0.258 0.000 0.924 60 D HN 0.110 nan 8.370 nan 0.000 0.515 61 G N -0.443 108.153 108.800 -0.340 0.000 2.137 61 G HA2 -0.215 3.747 3.960 0.004 0.000 0.237 61 G HA3 -0.215 3.747 3.960 0.004 0.000 0.237 61 G C 0.188 174.783 174.900 -0.508 0.000 1.002 61 G CA 0.525 45.421 45.100 -0.339 0.000 0.702 61 G HN 0.394 nan 8.290 nan 0.000 0.515 62 S N -1.082 114.196 115.700 -0.704 0.000 2.671 62 S HA 0.839 5.311 4.470 0.004 0.000 0.299 62 S C -0.838 173.505 174.600 -0.429 0.000 1.116 62 S CA -0.863 56.972 58.200 -0.608 0.000 0.912 62 S CB 1.726 64.266 63.200 -1.101 0.000 1.130 62 S HN 0.358 nan 8.310 nan 0.000 0.501 63 W N 1.117 122.493 121.300 0.127 0.000 2.600 63 W HA 0.383 5.045 4.660 0.004 0.000 0.325 63 W C 0.957 177.536 176.519 0.101 0.000 1.034 63 W CA -0.946 56.441 57.345 0.070 0.000 1.226 63 W CB 1.324 30.810 29.460 0.043 0.000 1.379 63 W HN 0.976 nan 8.180 nan 0.000 0.466 64 K N 1.282 121.810 120.400 0.213 0.000 2.103 64 K HA -0.205 4.118 4.320 0.004 0.000 0.207 64 K C 0.982 177.668 176.600 0.143 0.000 1.048 64 K CA 2.151 58.527 56.287 0.149 0.000 0.930 64 K CB -0.356 32.194 32.500 0.084 0.000 0.716 64 K HN 0.354 nan 8.250 nan 0.000 0.444 65 D N -0.317 120.167 120.400 0.140 0.000 2.371 65 D HA 0.031 4.673 4.640 0.004 0.000 0.221 65 D C -0.187 176.109 176.300 -0.007 0.000 0.986 65 D CA 0.377 54.411 54.000 0.056 0.000 0.899 65 D CB 0.057 40.873 40.800 0.028 0.000 0.902 65 D HN 0.257 nan 8.370 nan 0.000 0.530 66 V N 2.099 122.013 119.914 0.000 0.000 2.364 66 V HA 0.206 4.328 4.120 0.004 0.000 0.272 66 V C -2.180 173.765 176.094 -0.247 0.000 1.036 66 V CA -1.521 60.641 62.300 -0.229 0.000 0.880 66 V CB 1.473 33.022 31.823 -0.457 0.000 0.991 66 V HN -0.112 nan 8.190 nan 0.000 0.460 67 P HA 0.208 nan 4.420 nan 0.000 0.244 67 P C 0.114 177.343 177.300 -0.119 0.000 1.769 67 P CA -0.173 62.874 63.100 -0.087 0.000 1.102 67 P CB -0.152 31.500 31.700 -0.080 0.000 1.937 68 Y N 0.862 121.166 120.300 0.007 0.000 2.365 68 Y HA -0.205 4.347 4.550 0.004 0.000 0.287 68 Y C 1.988 177.865 175.900 -0.039 0.000 1.162 68 Y CA 1.198 59.285 58.100 -0.021 0.000 1.260 68 Y CB -0.363 38.122 38.460 0.042 0.000 0.976 68 Y HN 0.145 nan 8.280 nan 0.000 0.548 69 K N 0.160 120.633 120.400 0.123 0.000 2.356 69 K HA -0.015 4.307 4.320 0.004 0.000 0.195 69 K C -0.031 176.628 176.600 0.098 0.000 1.037 69 K CA 0.227 56.568 56.287 0.091 0.000 1.014 69 K CB -0.403 32.141 32.500 0.074 0.000 0.815 69 K HN 0.280 nan 8.250 nan 0.000 0.507 70 D N 2.665 123.103 120.400 0.065 0.000 2.525 70 D HA -0.100 4.543 4.640 0.004 0.000 0.235 70 D C 0.275 176.742 176.300 0.279 0.000 1.137 70 D CA 0.421 54.476 54.000 0.092 0.000 0.868 70 D CB 0.643 41.430 40.800 -0.022 0.000 1.180 70 D HN 0.128 nan 8.370 nan 0.000 0.465 71 D N 2.171 122.741 120.400 0.283 0.000 2.563 71 D HA 0.164 4.806 4.640 0.004 0.000 0.237 71 D C 0.089 176.544 176.300 0.259 0.000 1.282 71 D CA -0.474 53.721 54.000 0.325 0.000 0.816 71 D CB -0.456 40.446 40.800 0.171 0.000 1.066 71 D HN 0.399 nan 8.370 nan 0.000 0.501 72 A N 0.722 123.728 122.820 0.311 0.000 2.587 72 A HA 0.109 4.431 4.320 0.004 0.000 0.233 72 A C 1.414 179.115 177.584 0.195 0.000 1.049 72 A CA 0.116 52.286 52.037 0.222 0.000 0.754 72 A CB 0.209 19.326 19.000 0.195 0.000 0.977 72 A HN 0.274 nan 8.150 nan 0.000 0.509 73 M N 1.902 121.594 119.600 0.153 0.000 2.099 73 M HA -0.037 4.446 4.480 0.004 0.000 0.262 73 M C 1.255 177.708 176.300 0.256 0.000 1.067 73 M CA 2.345 57.746 55.300 0.169 0.000 1.124 73 M CB -0.210 32.476 32.600 0.144 0.000 1.353 73 M HN 0.938 nan 8.290 nan 0.000 0.410 74 T N -2.806 111.868 114.554 0.200 0.000 2.930 74 T HA 0.439 4.791 4.350 0.004 0.000 0.290 74 T C 0.001 174.782 174.700 0.135 0.000 1.052 74 T CA -0.799 61.424 62.100 0.205 0.000 1.017 74 T CB 1.360 70.288 68.868 0.100 0.000 1.137 74 T HN 0.324 nan 8.240 nan 0.000 0.511 75 N N -0.726 118.035 118.700 0.102 0.000 2.740 75 N HA -0.149 4.594 4.740 0.004 0.000 0.248 75 N C -1.165 174.377 175.510 0.053 0.000 1.062 75 N CA 0.631 53.704 53.050 0.038 0.000 0.704 75 N CB -1.545 36.937 38.487 -0.009 0.000 0.968 75 N HN 0.824 nan 8.380 nan 0.000 0.547 76 W N 2.004 123.194 121.300 -0.184 0.000 2.598 76 W HA 0.286 4.948 4.660 0.004 0.000 0.396 76 W C 1.018 177.447 176.519 -0.149 0.000 1.142 76 W CA -0.453 56.749 57.345 -0.237 0.000 1.568 76 W CB -0.531 28.581 29.460 -0.580 0.000 1.637 76 W HN 0.285 nan 8.180 nan 0.000 0.417 77 L N 7.059 128.039 121.223 -0.405 0.000 2.129 77 L HA -0.174 4.168 4.340 0.004 0.000 0.212 77 L C -0.315 176.190 176.870 -0.608 0.000 1.087 77 L CA 0.915 55.501 54.840 -0.423 0.000 0.757 77 L CB -1.706 40.190 42.059 -0.272 0.000 0.896 77 L HN 0.224 nan 8.230 nan 0.000 0.434 78 P HA -0.182 nan 4.420 nan 0.000 0.221 78 P C 1.181 178.200 177.300 -0.468 0.000 1.145 78 P CA 1.269 63.905 63.100 -0.774 0.000 0.795 78 P CB -0.194 30.930 31.700 -0.961 0.000 0.775 79 N N -0.502 117.817 118.700 -0.635 0.000 2.364 79 N HA -0.161 4.582 4.740 0.004 0.000 0.183 79 N C 1.252 176.608 175.510 -0.257 0.000 1.022 79 N CA 0.661 53.550 53.050 -0.269 0.000 0.883 79 N CB -0.236 38.225 38.487 -0.043 0.000 0.965 79 N HN 0.008 nan 8.380 nan 0.000 0.438 80 N N 0.409 118.934 118.700 -0.292 0.000 2.272 80 N HA -0.182 4.560 4.740 0.004 0.000 0.185 80 N C 1.448 176.719 175.510 -0.399 0.000 1.014 80 N CA 0.810 53.667 53.050 -0.323 0.000 0.870 80 N CB -0.651 37.639 38.487 -0.328 0.000 0.975 80 N HN 0.556 nan 8.380 nan 0.000 0.433 81 H N 0.408 119.260 119.070 -0.363 0.000 2.353 81 H HA 0.085 4.643 4.556 0.004 0.000 0.300 81 H C 1.998 177.136 175.328 -0.317 0.000 1.090 81 H CA 1.333 57.252 56.048 -0.216 0.000 1.327 81 H CB -0.163 29.781 29.762 0.304 0.000 1.383 81 H HN 0.093 nan 8.280 nan 0.000 0.508 82 L N -0.193 120.808 121.223 -0.369 0.000 2.056 82 L HA -0.142 4.200 4.340 0.004 0.000 0.207 82 L C 2.487 179.125 176.870 -0.385 0.000 1.078 82 L CA 0.900 55.452 54.840 -0.480 0.000 0.749 82 L CB -0.365 41.351 42.059 -0.571 0.000 0.901 82 L HN 0.341 nan 8.230 nan 0.000 0.433 83 L N -0.729 120.293 121.223 -0.335 0.000 2.017 83 L HA -0.260 4.082 4.340 0.004 0.000 0.208 83 L C 2.688 179.357 176.870 -0.336 0.000 1.073 83 L CA 1.467 56.141 54.840 -0.277 0.000 0.745 83 L CB -0.561 41.358 42.059 -0.234 0.000 0.894 83 L HN 0.315 nan 8.230 nan 0.000 0.432 84 Q N -0.465 119.031 119.800 -0.507 0.000 2.084 84 Q HA -0.239 4.104 4.340 0.004 0.000 0.202 84 Q C 2.212 177.971 176.000 -0.402 0.000 0.978 84 Q CA 1.387 56.829 55.803 -0.601 0.000 0.844 84 Q CB -0.247 27.762 28.738 -1.215 0.000 0.898 84 Q HN 0.323 nan 8.270 nan 0.000 0.426 85 L N 1.101 122.086 121.223 -0.398 0.000 2.141 85 L HA -0.161 4.181 4.340 0.004 0.000 0.209 85 L C 2.168 178.903 176.870 -0.226 0.000 1.094 85 L CA 1.775 56.478 54.840 -0.230 0.000 0.763 85 L CB -0.483 41.325 42.059 -0.417 0.000 0.908 85 L HN 0.175 nan 8.230 nan 0.000 0.437 86 E N -0.348 119.709 120.200 -0.237 0.000 2.077 86 E HA -0.250 4.102 4.350 0.004 0.000 0.193 86 E C 2.027 178.568 176.600 -0.099 0.000 0.989 86 E CA 2.028 58.337 56.400 -0.152 0.000 0.800 86 E CB -0.184 29.430 29.700 -0.144 0.000 0.746 86 E HN 0.749 nan 8.360 nan 0.000 0.452 87 T N -0.789 113.695 114.554 -0.117 0.000 2.788 87 T HA -0.113 4.239 4.350 0.004 0.000 0.268 87 T C 2.221 176.888 174.700 -0.056 0.000 1.044 87 T CA 1.417 63.469 62.100 -0.080 0.000 1.139 87 T CB -0.521 68.288 68.868 -0.099 0.000 0.867 87 T HN 0.156 nan 8.240 nan 0.000 0.454 88 I N 0.697 121.223 120.570 -0.073 0.000 2.315 88 I HA -0.027 4.145 4.170 0.004 0.000 0.248 88 I C 2.540 178.663 176.117 0.009 0.000 1.117 88 I CA 1.173 62.430 61.300 -0.072 0.000 1.404 88 I CB -0.352 37.599 38.000 -0.082 0.000 1.071 88 I HN 0.229 nan 8.210 nan 0.000 0.419 89 I N 0.143 120.718 120.570 0.008 0.000 2.286 89 I HA -0.283 3.889 4.170 0.004 0.000 0.248 89 I C 2.649 178.859 176.117 0.155 0.000 1.115 89 I CA 1.093 62.451 61.300 0.096 0.000 1.392 89 I CB -0.396 37.639 38.000 0.059 0.000 1.065 89 I HN 0.322 nan 8.210 nan 0.000 0.418 90 Q N 0.676 120.524 119.800 0.081 0.000 2.030 90 Q HA -0.206 4.137 4.340 0.004 0.000 0.204 90 Q C 2.507 178.572 176.000 0.109 0.000 0.986 90 Q CA 2.023 57.870 55.803 0.074 0.000 0.843 90 Q CB -0.546 28.207 28.738 0.026 0.000 0.904 90 Q HN 0.569 nan 8.270 nan 0.000 0.420 91 A N 0.281 123.171 122.820 0.115 0.000 1.883 91 A HA -0.239 4.084 4.320 0.004 0.000 0.217 91 A C 2.029 179.770 177.584 0.262 0.000 1.186 91 A CA 1.674 53.815 52.037 0.173 0.000 0.624 91 A CB -1.065 18.041 19.000 0.176 0.000 0.822 91 A HN 0.463 nan 8.150 nan 0.000 0.444 92 Y N 1.235 121.631 120.300 0.159 0.000 2.165 92 Y HA -0.196 4.356 4.550 0.004 0.000 0.286 92 Y C 1.940 178.014 175.900 0.290 0.000 1.155 92 Y CA 2.031 60.256 58.100 0.209 0.000 1.164 92 Y CB -0.218 38.335 38.460 0.155 0.000 0.978 92 Y HN 0.440 nan 8.280 nan 0.000 0.513 93 I N -1.274 119.421 120.570 0.209 0.000 3.578 93 I HA 0.138 4.310 4.170 0.004 0.000 0.295 93 I C 0.248 176.444 176.117 0.133 0.000 1.280 93 I CA 0.275 61.678 61.300 0.172 0.000 1.347 93 I CB -0.256 37.882 38.000 0.231 0.000 1.051 93 I HN 0.040 nan 8.210 nan 0.000 0.460 94 E N 2.435 122.677 120.200 0.069 0.000 2.105 94 E HA 0.138 4.490 4.350 0.004 0.000 0.285 94 E C 0.708 177.030 176.600 -0.463 0.000 1.055 94 E CA -0.156 56.168 56.400 -0.127 0.000 0.843 94 E CB 1.039 30.701 29.700 -0.062 0.000 1.067 94 E HN 0.220 nan 8.360 nan 0.000 0.398 95 K N 2.921 122.784 120.400 -0.895 0.000 2.113 95 K HA -0.163 4.159 4.320 0.004 0.000 0.208 95 K C 0.331 176.565 176.600 -0.611 0.000 1.047 95 K CA 1.622 57.060 56.287 -1.414 0.000 0.928 95 K CB 0.124 32.138 32.500 -0.811 0.000 0.716 95 K HN 0.521 nan 8.250 nan 0.000 0.446 96 D N 0.430 120.630 120.400 -0.332 0.000 2.328 96 D HA -0.008 4.634 4.640 0.004 0.000 0.226 96 D C 0.278 176.467 176.300 -0.184 0.000 1.066 96 D CA 0.330 54.218 54.000 -0.186 0.000 0.861 96 D CB 0.277 40.993 40.800 -0.141 0.000 0.912 96 D HN -0.018 nan 8.370 nan 0.000 0.521 97 S N -0.802 114.808 115.700 -0.149 0.000 2.585 97 S HA 0.117 4.589 4.470 0.004 0.000 0.277 97 S C 0.823 175.367 174.600 -0.094 0.000 1.241 97 S CA -0.504 57.599 58.200 -0.162 0.000 1.041 97 S CB 0.679 63.897 63.200 0.030 0.000 0.987 97 S HN 0.177 nan 8.310 nan 0.000 0.512 98 H N 2.471 121.518 119.070 -0.038 0.000 2.562 98 H HA 0.118 4.676 4.556 0.004 0.000 0.272 98 H C -0.149 175.020 175.328 -0.266 0.000 1.019 98 H CA 0.661 56.608 56.048 -0.167 0.000 1.160 98 H CB 0.013 29.607 29.762 -0.279 0.000 1.334 98 H HN 0.611 nan 8.280 nan 0.000 0.611 99 Y N -1.558 118.839 120.300 0.163 0.000 2.500 99 Y HA 0.043 4.595 4.550 0.004 0.000 0.246 99 Y C 0.252 176.254 175.900 0.171 0.000 1.146 99 Y CA -1.150 57.050 58.100 0.165 0.000 1.230 99 Y CB 0.025 38.581 38.460 0.159 0.000 1.214 99 Y HN 0.150 nan 8.280 nan 0.000 0.526 100 Y N 2.096 122.459 120.300 0.105 0.000 2.865 100 Y HA 0.230 4.782 4.550 0.004 0.000 0.338 100 Y C 1.415 177.258 175.900 -0.096 0.000 1.269 100 Y CA 0.756 58.835 58.100 -0.035 0.000 1.585 100 Y CB 0.028 38.457 38.460 -0.051 0.000 1.224 100 Y HN 0.452 nan 8.280 nan 0.000 0.554 101 G N 4.360 112.719 108.800 -0.736 0.000 2.200 101 G HA2 -0.384 3.578 3.960 0.004 0.000 0.267 101 G HA3 -0.384 3.578 3.960 0.004 0.000 0.267 101 G C 0.031 174.866 174.900 -0.109 0.000 0.993 101 G CA 0.431 45.079 45.100 -0.753 0.000 0.701 101 G HN 0.899 nan 8.290 nan 0.000 0.524 102 D N -0.125 120.357 120.400 0.138 0.000 2.425 102 D HA 0.317 4.959 4.640 0.004 0.000 0.247 102 D C 1.391 177.877 176.300 0.310 0.000 1.147 102 D CA -0.003 54.122 54.000 0.209 0.000 0.879 102 D CB 0.427 41.381 40.800 0.258 0.000 1.179 102 D HN 0.109 nan 8.370 nan 0.000 0.456 103 D N 3.132 123.643 120.400 0.185 0.000 2.144 103 D HA -0.123 4.519 4.640 0.004 0.000 0.200 103 D C 1.476 177.894 176.300 0.196 0.000 0.978 103 D CA 0.951 55.056 54.000 0.176 0.000 0.833 103 D CB 0.204 41.045 40.800 0.068 0.000 0.961 103 D HN 0.515 nan 8.370 nan 0.000 0.470 104 K N 0.559 121.048 120.400 0.150 0.000 2.097 104 K HA -0.077 4.245 4.320 0.004 0.000 0.206 104 K C 2.209 178.873 176.600 0.106 0.000 1.049 104 K CA 0.565 56.920 56.287 0.114 0.000 0.933 104 K CB 0.047 32.606 32.500 0.098 0.000 0.717 104 K HN -0.008 nan 8.250 nan 0.000 0.442 105 V N 0.998 121.008 119.914 0.159 0.000 2.323 105 V HA -0.217 3.905 4.120 0.004 0.000 0.244 105 V C 1.932 178.014 176.094 -0.021 0.000 1.041 105 V CA 1.559 63.921 62.300 0.103 0.000 1.025 105 V CB -0.505 31.465 31.823 0.244 0.000 0.656 105 V HN 0.229 nan 8.190 nan 0.000 0.451 106 F N 1.735 121.576 119.950 -0.182 0.000 2.120 106 F HA -0.247 4.282 4.527 0.004 0.000 0.300 106 F C 2.134 177.824 175.800 -0.184 0.000 1.095 106 F CA 2.213 59.974 58.000 -0.398 0.000 1.249 106 F CB -0.341 38.501 39.000 -0.263 0.000 0.995 106 F HN 0.211 nan 8.300 nan 0.000 0.480 107 D N 0.104 120.541 120.400 0.061 0.000 2.097 107 D HA -0.194 4.449 4.640 0.004 0.000 0.195 107 D C 2.261 178.483 176.300 -0.130 0.000 0.989 107 D CA 1.564 55.551 54.000 -0.021 0.000 0.827 107 D CB -0.608 40.239 40.800 0.079 0.000 0.966 107 D HN 0.488 nan 8.370 nan 0.000 0.456 108 Q N -0.018 119.716 119.800 -0.110 0.000 2.135 108 Q HA -0.105 4.237 4.340 0.004 0.000 0.204 108 Q C 2.434 178.322 176.000 -0.187 0.000 0.981 108 Q CA 0.776 56.493 55.803 -0.144 0.000 0.856 108 Q CB -0.028 28.632 28.738 -0.130 0.000 0.902 108 Q HN 0.361 nan 8.270 nan 0.000 0.425 109 I N 0.151 120.582 120.570 -0.232 0.000 2.202 109 I HA -0.259 3.913 4.170 0.004 0.000 0.242 109 I C 2.205 178.237 176.117 -0.141 0.000 1.091 109 I CA 0.955 62.116 61.300 -0.232 0.000 1.368 109 I CB -0.142 37.680 38.000 -0.298 0.000 1.058 109 I HN 0.086 nan 8.210 nan 0.000 0.410 110 S N 0.635 116.174 115.700 -0.269 0.000 2.382 110 S HA -0.213 4.259 4.470 0.004 0.000 0.228 110 S C 2.426 177.020 174.600 -0.010 0.000 1.027 110 S CA 1.740 59.841 58.200 -0.166 0.000 0.991 110 S CB -0.500 62.469 63.200 -0.386 0.000 0.823 110 S HN 0.537 nan 8.310 nan 0.000 0.469 111 K N 1.583 121.951 120.400 -0.053 0.000 2.026 111 K HA 0.196 4.518 4.320 0.004 0.000 0.208 111 K C 2.335 178.977 176.600 0.070 0.000 1.048 111 K CA 1.532 57.815 56.287 -0.007 0.000 0.929 111 K CB -1.453 31.004 32.500 -0.072 0.000 0.713 111 K HN 0.431 nan 8.250 nan 0.000 0.439 112 A N -0.181 122.649 122.820 0.018 0.000 1.933 112 A HA 0.111 4.433 4.320 0.004 0.000 0.218 112 A C 2.259 180.057 177.584 0.356 0.000 1.175 112 A CA 1.526 53.640 52.037 0.128 0.000 0.628 112 A CB -0.506 18.424 19.000 -0.117 0.000 0.814 112 A HN 0.473 nan 8.150 nan 0.000 0.444 113 F N 0.053 120.129 119.950 0.210 0.000 2.084 113 F HA -0.091 4.438 4.527 0.004 0.000 0.296 113 F C 2.284 178.264 175.800 0.301 0.000 1.111 113 F CA 1.970 60.120 58.000 0.250 0.000 1.224 113 F CB -0.309 38.736 39.000 0.074 0.000 0.991 113 F HN 0.118 nan 8.300 nan 0.000 0.471 114 K N -0.351 120.283 120.400 0.390 0.000 2.063 114 K HA -0.259 4.063 4.320 0.004 0.000 0.208 114 K C 2.060 178.825 176.600 0.275 0.000 1.048 114 K CA 1.537 57.993 56.287 0.282 0.000 0.928 114 K CB -1.105 31.492 32.500 0.161 0.000 0.713 114 K HN 0.341 nan 8.250 nan 0.000 0.442 115 Y N -0.530 119.856 120.300 0.143 0.000 2.224 115 Y HA -0.214 4.338 4.550 0.004 0.000 0.289 115 Y C 2.139 178.021 175.900 -0.030 0.000 1.146 115 Y CA 1.991 60.093 58.100 0.005 0.000 1.182 115 Y CB -0.260 38.164 38.460 -0.060 0.000 0.983 115 Y HN 0.306 nan 8.280 nan 0.000 0.524 116 W N -0.195 121.139 121.300 0.057 0.000 2.358 116 W HA -0.324 4.338 4.660 0.004 0.000 0.303 116 W C 1.903 178.427 176.519 0.010 0.000 1.208 116 W CA 2.039 59.371 57.345 -0.021 0.000 1.274 116 W CB -0.977 28.589 29.460 0.177 0.000 1.138 116 W HN 0.291 nan 8.180 nan 0.000 0.515 117 Y N 2.288 122.644 120.300 0.093 0.000 2.181 117 Y HA -0.264 4.289 4.550 0.004 0.000 0.288 117 Y C 2.197 177.998 175.900 -0.165 0.000 1.146 117 Y CA 2.632 60.728 58.100 -0.006 0.000 1.164 117 Y CB -0.757 37.759 38.460 0.094 0.000 0.982 117 Y HN -0.152 nan 8.280 nan 0.000 0.515 118 D N -1.030 119.234 120.400 -0.227 0.000 2.084 118 D HA -0.176 4.467 4.640 0.004 0.000 0.196 118 D C 2.403 178.410 176.300 -0.488 0.000 0.985 118 D CA 1.677 55.470 54.000 -0.344 0.000 0.826 118 D CB -0.734 39.908 40.800 -0.264 0.000 0.978 118 D HN 0.310 nan 8.370 nan 0.000 0.456 119 S N 0.228 115.535 115.700 -0.655 0.000 2.419 119 S HA -0.204 4.268 4.470 0.004 0.000 0.233 119 S C 0.113 174.399 174.600 -0.524 0.000 1.016 119 S CA 0.928 58.740 58.200 -0.646 0.000 0.974 119 S CB -0.386 62.290 63.200 -0.874 0.000 0.786 119 S HN 0.149 nan 8.310 nan 0.000 0.492 120 D N 1.491 121.513 120.400 -0.630 0.000 2.894 120 D HA -0.105 4.537 4.640 0.004 0.000 0.216 120 D C -2.626 173.422 176.300 -0.420 0.000 1.245 120 D CA 0.226 53.885 54.000 -0.569 0.000 0.728 120 D CB -0.485 40.065 40.800 -0.417 0.000 0.924 120 D HN 0.294 nan 8.370 nan 0.000 0.395 121 P HA 0.229 nan 4.420 nan 0.000 0.271 121 P C -0.435 177.005 177.300 0.233 0.000 1.216 121 P CA 0.128 63.159 63.100 -0.116 0.000 0.771 121 P CB 0.754 32.319 31.700 -0.225 0.000 0.864 122 K N 1.022 121.597 120.400 0.291 0.000 2.477 122 K HA 0.604 4.926 4.320 0.004 0.000 0.255 122 K C -0.517 176.053 176.600 -0.049 0.000 0.952 122 K CA -0.781 55.541 56.287 0.059 0.000 0.826 122 K CB 2.269 34.758 32.500 -0.019 0.000 1.331 122 K HN 0.278 nan 8.250 nan 0.000 0.437 123 S N 0.183 115.529 115.700 -0.590 0.000 2.690 123 S HA 0.217 4.689 4.470 0.004 0.000 0.291 123 S C 0.830 175.315 174.600 -0.192 0.000 1.138 123 S CA -0.746 57.077 58.200 -0.628 0.000 1.013 123 S CB 0.871 63.381 63.200 -1.151 0.000 1.053 123 S HN 0.719 nan 8.310 nan 0.000 0.539 124 R N 1.696 122.162 120.500 -0.056 0.000 2.307 124 R HA 0.120 4.462 4.340 0.004 0.000 0.199 124 R C 0.085 176.420 176.300 0.057 0.000 1.000 124 R CA 0.251 56.367 56.100 0.027 0.000 1.023 124 R CB -0.444 29.895 30.300 0.065 0.000 0.908 124 R HN 0.353 nan 8.270 nan 0.000 0.473 125 N N 1.907 120.619 118.700 0.019 0.000 2.457 125 N HA -0.021 4.721 4.740 0.004 0.000 0.250 125 N C 0.822 176.288 175.510 -0.073 0.000 0.982 125 N CA -1.011 52.056 53.050 0.028 0.000 0.941 125 N CB 0.531 39.061 38.487 0.070 0.000 1.120 125 N HN 0.393 nan 8.380 nan 0.000 0.505 126 W N 3.475 124.788 121.300 0.023 0.000 2.331 126 W HA -0.181 4.481 4.660 0.004 0.000 0.291 126 W C 1.090 177.611 176.519 0.003 0.000 1.214 126 W CA 0.054 57.396 57.345 -0.004 0.000 1.228 126 W CB -1.094 28.362 29.460 -0.006 0.000 1.135 126 W HN 0.628 nan 8.180 nan 0.000 0.537 127 W N 2.314 122.705 121.300 -1.515 0.000 2.335 127 W HA -0.236 4.427 4.660 0.004 0.000 0.311 127 W C 2.882 178.999 176.519 -0.670 0.000 1.213 127 W CA 3.021 59.508 57.345 -1.431 0.000 1.274 127 W CB -0.945 27.710 29.460 -1.341 0.000 1.148 127 W HN -0.092 nan 8.180 nan 0.000 0.498 128 H N -0.327 118.585 119.070 -0.264 0.000 2.387 128 H HA -0.114 4.444 4.556 0.004 0.000 0.299 128 H C 1.801 176.906 175.328 -0.371 0.000 1.090 128 H CA 1.714 57.576 56.048 -0.310 0.000 1.332 128 H CB -0.613 28.881 29.762 -0.447 0.000 1.386 128 H HN 0.276 nan 8.280 nan 0.000 0.516 129 N N 0.852 119.416 118.700 -0.226 0.000 2.207 129 N HA -0.082 4.661 4.740 0.004 0.000 0.182 129 N C 1.584 177.059 175.510 -0.058 0.000 1.020 129 N CA 0.681 53.661 53.050 -0.117 0.000 0.858 129 N CB -0.054 38.389 38.487 -0.073 0.000 0.991 129 N HN 0.555 nan 8.380 nan 0.000 0.427 130 E N -0.323 119.851 120.200 -0.042 0.000 2.447 130 E HA 0.202 4.554 4.350 0.004 0.000 0.195 130 E C 1.199 177.814 176.600 0.026 0.000 1.028 130 E CA 0.226 56.677 56.400 0.084 0.000 0.876 130 E CB 0.747 30.636 29.700 0.316 0.000 0.885 130 E HN 0.314 nan 8.360 nan 0.000 0.500 131 I N -0.181 120.194 120.570 -0.324 0.000 3.674 131 I HA 0.079 4.251 4.170 0.004 0.000 0.248 131 I C 2.204 178.065 176.117 -0.427 0.000 1.134 131 I CA 0.408 61.461 61.300 -0.412 0.000 1.519 131 I CB -0.182 37.272 38.000 -0.911 0.000 1.598 131 I HN -0.039 nan 8.210 nan 0.000 0.442 132 A N 0.912 123.293 122.820 -0.731 0.000 1.859 132 A HA -0.237 4.085 4.320 0.004 0.000 0.217 132 A C 2.300 179.860 177.584 -0.040 0.000 1.198 132 A CA 3.049 54.894 52.037 -0.321 0.000 0.629 132 A CB -1.347 17.583 19.000 -0.117 0.000 0.830 132 A HN 0.429 nan 8.150 nan 0.000 0.446 133 T N 0.281 114.857 114.554 0.036 0.000 2.674 133 T HA -0.063 4.289 4.350 0.004 0.000 0.265 133 T C -0.147 174.585 174.700 0.054 0.000 1.039 133 T CA 1.883 64.076 62.100 0.155 0.000 1.150 133 T CB -1.222 67.864 68.868 0.362 0.000 0.864 133 T HN 0.404 nan 8.240 nan 0.000 0.427 134 P HA -0.016 nan 4.420 nan 0.000 0.218 134 P C 1.677 178.933 177.300 -0.073 0.000 1.149 134 P CA 1.000 63.958 63.100 -0.238 0.000 0.817 134 P CB -0.041 31.150 31.700 -0.848 0.000 0.785 135 Q N -0.692 119.128 119.800 0.034 0.000 2.016 135 Q HA -0.125 4.217 4.340 0.004 0.000 0.200 135 Q C 2.259 178.370 176.000 0.186 0.000 0.978 135 Q CA 1.660 57.628 55.803 0.276 0.000 0.833 135 Q CB -0.751 28.136 28.738 0.249 0.000 0.895 135 Q HN 0.145 nan 8.270 nan 0.000 0.427 136 A N 0.773 123.642 122.820 0.081 0.000 1.883 136 A HA -0.210 4.112 4.320 0.004 0.000 0.217 136 A C 2.021 179.608 177.584 0.004 0.000 1.186 136 A CA 1.286 53.332 52.037 0.015 0.000 0.624 136 A CB -0.702 18.279 19.000 -0.031 0.000 0.822 136 A HN 0.273 nan 8.150 nan 0.000 0.444 137 L N -0.109 121.136 121.223 0.037 0.000 2.042 137 L HA -0.099 4.243 4.340 0.004 0.000 0.210 137 L C 2.679 179.592 176.870 0.071 0.000 1.076 137 L CA 2.007 56.905 54.840 0.096 0.000 0.749 137 L CB -1.234 40.907 42.059 0.136 0.000 0.893 137 L HN 0.407 nan 8.230 nan 0.000 0.432 138 G N -1.459 107.383 108.800 0.070 0.000 2.421 138 G HA2 -0.239 3.723 3.960 0.004 0.000 0.216 138 G HA3 -0.239 3.723 3.960 0.004 0.000 0.216 138 G C 1.489 176.251 174.900 -0.230 0.000 1.171 138 G CA 0.706 45.822 45.100 0.026 0.000 0.775 138 G HN 0.452 nan 8.290 nan 0.000 0.543 139 E N -0.030 119.975 120.200 -0.324 0.000 2.051 139 E HA -0.109 4.243 4.350 0.004 0.000 0.192 139 E C 2.613 179.130 176.600 -0.138 0.000 0.991 139 E CA 1.166 57.349 56.400 -0.363 0.000 0.799 139 E CB -0.218 29.340 29.700 -0.238 0.000 0.748 139 E HN 0.418 nan 8.360 nan 0.000 0.449 140 M N 0.402 119.985 119.600 -0.028 0.000 2.159 140 M HA -0.156 4.327 4.480 0.004 0.000 0.263 140 M C 2.261 178.646 176.300 0.142 0.000 1.063 140 M CA 1.263 56.617 55.300 0.090 0.000 1.110 140 M CB -0.169 32.526 32.600 0.157 0.000 1.374 140 M HN 0.106 nan 8.290 nan 0.000 0.411 141 L N -0.282 120.978 121.223 0.061 0.000 2.141 141 L HA -0.172 4.170 4.340 0.004 0.000 0.209 141 L C 2.316 179.163 176.870 -0.038 0.000 1.094 141 L CA 1.050 55.861 54.840 -0.049 0.000 0.763 141 L CB -0.439 41.548 42.059 -0.121 0.000 0.908 141 L HN 0.320 nan 8.230 nan 0.000 0.437 142 I N -0.462 120.080 120.570 -0.046 0.000 2.353 142 I HA -0.286 3.886 4.170 0.004 0.000 0.248 142 I C 2.357 178.555 176.117 0.135 0.000 1.119 142 I CA 1.094 62.390 61.300 -0.006 0.000 1.417 142 I CB -0.057 37.884 38.000 -0.098 0.000 1.078 142 I HN 0.211 nan 8.210 nan 0.000 0.421 143 L N -0.375 120.910 121.223 0.104 0.000 2.046 143 L HA -0.215 4.128 4.340 0.004 0.000 0.208 143 L C 2.426 179.442 176.870 0.242 0.000 1.077 143 L CA 1.051 55.997 54.840 0.176 0.000 0.747 143 L CB -0.401 41.720 42.059 0.103 0.000 0.896 143 L HN 0.289 nan 8.230 nan 0.000 0.432 144 M N -0.653 119.049 119.600 0.170 0.000 2.700 144 M HA -0.098 4.384 4.480 0.004 0.000 0.249 144 M C 1.764 178.120 176.300 0.094 0.000 1.082 144 M CA 1.222 56.623 55.300 0.168 0.000 1.077 144 M CB -0.762 31.909 32.600 0.118 0.000 1.477 144 M HN 0.204 nan 8.290 nan 0.000 0.529 145 R N -1.320 119.172 120.500 -0.013 0.000 2.310 145 R HA -0.022 4.320 4.340 0.004 0.000 0.202 145 R C 0.143 176.128 176.300 -0.526 0.000 0.933 145 R CA 0.477 56.410 56.100 -0.278 0.000 1.054 145 R CB 0.292 30.331 30.300 -0.435 0.000 0.985 145 R HN 0.351 nan 8.270 nan 0.000 0.489 146 Y N -1.057 119.291 120.300 0.080 0.000 2.706 146 Y HA 0.331 4.883 4.550 0.004 0.000 0.255 146 Y C 1.088 177.055 175.900 0.112 0.000 1.163 146 Y CA -0.620 57.525 58.100 0.075 0.000 1.174 146 Y CB 1.021 39.510 38.460 0.048 0.000 1.200 146 Y HN -0.041 nan 8.280 nan 0.000 0.544 147 G N -0.022 108.924 108.800 0.243 0.000 2.531 147 G HA2 0.425 4.388 3.960 0.004 0.000 0.313 147 G HA3 0.425 4.388 3.960 0.004 0.000 0.313 147 G C 1.075 176.045 174.900 0.117 0.000 1.238 147 G CA 0.093 45.333 45.100 0.234 0.000 0.994 147 G HN 0.157 nan 8.290 nan 0.000 0.493 148 K N -0.467 119.888 120.400 -0.075 0.000 2.015 148 K HA -0.102 4.220 4.320 0.004 0.000 0.216 148 K C 1.282 177.872 176.600 -0.017 0.000 1.052 148 K CA 2.185 58.410 56.287 -0.104 0.000 0.937 148 K CB -0.985 31.364 32.500 -0.251 0.000 0.719 148 K HN 0.882 nan 8.250 nan 0.000 0.446 149 K N 0.221 120.646 120.400 0.041 0.000 2.375 149 K HA 0.553 4.875 4.320 0.004 0.000 0.249 149 K C -3.150 173.481 176.600 0.052 0.000 0.942 149 K CA -2.265 53.964 56.287 -0.095 0.000 0.806 149 K CB 2.254 34.525 32.500 -0.382 0.000 1.227 149 K HN -0.086 nan 8.250 nan 0.000 0.430 150 P HA 0.065 nan 4.420 nan 0.000 0.269 150 P C -0.546 176.925 177.300 0.284 0.000 1.215 150 P CA -0.362 62.811 63.100 0.123 0.000 0.780 150 P CB 0.479 32.195 31.700 0.026 0.000 0.898 151 L N 1.652 122.999 121.223 0.208 0.000 2.452 151 L HA 0.120 4.463 4.340 0.004 0.000 0.267 151 L C 0.943 177.858 176.870 0.075 0.000 1.188 151 L CA -0.395 54.521 54.840 0.126 0.000 0.821 151 L CB 0.085 42.071 42.059 -0.122 0.000 1.102 151 L HN 0.424 nan 8.230 nan 0.000 0.470 152 D N 1.775 122.216 120.400 0.067 0.000 2.531 152 D HA 0.025 4.667 4.640 0.004 0.000 0.239 152 D C 1.152 177.433 176.300 -0.032 0.000 1.144 152 D CA 0.913 54.929 54.000 0.026 0.000 0.869 152 D CB 1.287 42.096 40.800 0.015 0.000 1.160 152 D HN 0.642 nan 8.370 nan 0.000 0.484 153 E N 3.540 123.724 120.200 -0.027 0.000 2.130 153 E HA -0.201 4.151 4.350 0.004 0.000 0.196 153 E C 2.052 178.628 176.600 -0.041 0.000 0.998 153 E CA 2.023 58.400 56.400 -0.038 0.000 0.806 153 E CB -0.908 28.770 29.700 -0.038 0.000 0.738 153 E HN 0.701 nan 8.360 nan 0.000 0.459 154 A N 0.107 122.898 122.820 -0.049 0.000 1.883 154 A HA 0.071 4.393 4.320 0.004 0.000 0.217 154 A C 2.478 180.002 177.584 -0.099 0.000 1.186 154 A CA 1.817 53.819 52.037 -0.059 0.000 0.624 154 A CB -0.496 nan 19.000 nan 0.000 0.822 154 A HN 0.609 nan 8.150 nan 0.000 0.444 155 L N -0.000 121.148 121.223 -0.125 0.000 2.046 155 L HA -0.115 4.228 4.340 0.004 0.000 0.208 155 L C 2.409 179.137 176.870 -0.237 0.000 1.077 155 L CA 1.929 56.650 54.840 -0.198 0.000 0.747 155 L CB -0.460 41.500 42.059 -0.166 0.000 0.896 155 L HN 0.182 nan 8.230 nan 0.000 0.432 156 V N -0.990 118.812 119.914 -0.187 0.000 2.270 156 V HA -0.316 3.807 4.120 0.004 0.000 0.245 156 V C 2.500 178.514 176.094 -0.134 0.000 1.043 156 V CA 1.982 64.167 62.300 -0.192 0.000 1.014 156 V CB -1.047 30.685 31.823 -0.151 0.000 0.645 156 V HN 0.633 nan 8.190 nan 0.000 0.447 157 H N 0.626 119.607 119.070 -0.149 0.000 2.352 157 H HA -0.175 4.383 4.556 0.004 0.000 0.299 157 H C 2.273 177.528 175.328 -0.121 0.000 1.097 157 H CA 2.109 58.087 56.048 -0.116 0.000 1.311 157 H CB -0.018 29.687 29.762 -0.096 0.000 1.377 157 H HN 0.324 nan 8.280 nan 0.000 0.504 158 K N -0.291 120.019 120.400 -0.149 0.000 2.097 158 K HA -0.070 4.252 4.320 0.004 0.000 0.205 158 K C 2.268 178.748 176.600 -0.200 0.000 1.050 158 K CA 1.271 57.406 56.287 -0.253 0.000 0.938 158 K CB -0.023 32.132 32.500 -0.575 0.000 0.718 158 K HN 0.272 nan 8.250 nan 0.000 0.442 159 L N 0.588 121.690 121.223 -0.203 0.000 2.093 159 L HA -0.182 4.160 4.340 0.004 0.000 0.208 159 L C 2.574 179.432 176.870 -0.020 0.000 1.085 159 L CA 1.624 56.446 54.840 -0.031 0.000 0.755 159 L CB -0.838 41.169 42.059 -0.088 0.000 0.904 159 L HN 0.415 nan 8.230 nan 0.000 0.435 160 T N -3.918 110.564 114.554 -0.121 0.000 2.821 160 T HA -0.136 4.216 4.350 0.004 0.000 0.267 160 T C 1.702 176.324 174.700 -0.130 0.000 1.046 160 T CA 0.742 62.768 62.100 -0.123 0.000 1.139 160 T CB -0.191 68.573 68.868 -0.173 0.000 0.871 160 T HN 0.192 nan 8.240 nan 0.000 0.454 161 E N 1.148 121.238 120.200 -0.184 0.000 2.150 161 E HA -0.048 4.305 4.350 0.004 0.000 0.193 161 E C 2.326 178.921 176.600 -0.008 0.000 0.985 161 E CA 0.808 57.130 56.400 -0.129 0.000 0.814 161 E CB -0.286 29.330 29.700 -0.140 0.000 0.752 161 E HN 0.371 nan 8.360 nan 0.000 0.466 162 R N 0.403 120.946 120.500 0.072 0.000 2.280 162 R HA 0.086 4.428 4.340 0.004 0.000 0.207 162 R C 1.778 178.127 176.300 0.083 0.000 1.043 162 R CA 0.573 56.751 56.100 0.129 0.000 1.006 162 R CB -0.290 30.178 30.300 0.281 0.000 0.885 162 R HN 0.105 nan 8.270 nan 0.000 0.467 163 M N -0.224 119.398 119.600 0.038 0.000 2.561 163 M HA 0.087 4.569 4.480 0.004 0.000 0.238 163 M C 0.209 176.512 176.300 0.006 0.000 1.131 163 M CA 0.535 55.833 55.300 -0.002 0.000 1.046 163 M CB 0.431 33.031 32.600 -0.001 0.000 1.532 163 M HN -0.158 nan 8.290 nan 0.000 0.497 164 K N 1.628 122.035 120.400 0.012 0.000 3.216 164 K HA 0.172 4.495 4.320 0.004 0.000 0.277 164 K C -0.543 176.116 176.600 0.099 0.000 1.246 164 K CA 0.179 56.482 56.287 0.026 0.000 1.227 164 K CB -0.043 32.441 32.500 -0.026 0.000 1.487 164 K HN 0.269 nan 8.250 nan 0.000 0.341 165 R N 0.282 120.875 120.500 0.156 0.000 2.534 165 R HA 0.458 4.800 4.340 0.004 0.000 0.301 165 R C -0.354 176.124 176.300 0.296 0.000 0.961 165 R CA -0.773 55.424 56.100 0.163 0.000 0.871 165 R CB 2.027 32.379 30.300 0.088 0.000 1.170 165 R HN 0.408 nan 8.270 nan 0.000 0.446 166 G N 2.146 111.097 108.800 0.251 0.000 2.895 166 G HA2 -0.171 3.791 3.960 0.004 0.000 0.686 166 G HA3 -0.171 3.791 3.960 0.004 0.000 0.686 166 G C -1.016 174.019 174.900 0.225 0.000 1.108 166 G CA -0.950 44.297 45.100 0.245 0.000 0.761 166 G HN 0.596 nan 8.290 nan 0.000 0.611 167 E N 4.176 124.421 120.200 0.075 0.000 2.235 167 E HA 0.322 4.674 4.350 0.004 0.000 0.252 167 E C -1.555 174.976 176.600 -0.116 0.000 0.886 167 E CA -1.876 54.537 56.400 0.021 0.000 0.767 167 E CB 2.686 32.414 29.700 0.047 0.000 1.205 167 E HN 0.335 nan 8.360 nan 0.000 0.421 168 P HA -0.231 nan 4.420 nan 0.000 0.217 168 P C 0.411 177.593 177.300 -0.196 0.000 1.148 168 P CA 1.405 64.328 63.100 -0.296 0.000 0.828 168 P CB 0.397 31.799 31.700 -0.496 0.000 0.783 169 E N -0.135 119.999 120.200 -0.109 0.000 2.418 169 E HA -0.077 4.276 4.350 0.004 0.000 0.197 169 E C 1.517 178.052 176.600 -0.108 0.000 1.026 169 E CA 0.768 57.105 56.400 -0.104 0.000 0.862 169 E CB -0.502 29.197 29.700 -0.000 0.000 0.799 169 E HN 0.266 nan 8.360 nan 0.000 0.518 170 K N 0.332 120.671 120.400 -0.101 0.000 2.374 170 K HA 0.191 4.513 4.320 0.004 0.000 0.196 170 K C 0.179 176.691 176.600 -0.147 0.000 1.023 170 K CA 0.194 56.412 56.287 -0.114 0.000 1.103 170 K CB 0.573 33.010 32.500 -0.106 0.000 0.848 170 K HN -0.040 nan 8.250 nan 0.000 0.528 171 K N 0.743 121.060 120.400 -0.137 0.000 2.395 171 K HA 0.406 4.728 4.320 0.004 0.000 0.245 171 K C 0.166 176.708 176.600 -0.097 0.000 1.017 171 K CA -0.431 55.782 56.287 -0.123 0.000 0.852 171 K CB 1.799 34.250 32.500 -0.082 0.000 1.311 171 K HN 0.075 nan 8.250 nan 0.000 0.452 172 T N -3.332 111.186 114.554 -0.060 0.000 2.901 172 T HA 0.637 4.989 4.350 0.004 0.000 0.293 172 T C 0.757 175.466 174.700 0.015 0.000 1.084 172 T CA -0.018 62.062 62.100 -0.034 0.000 1.008 172 T CB 1.820 70.654 68.868 -0.056 0.000 1.170 172 T HN 0.718 nan 8.240 nan 0.000 0.509 173 G N 1.458 110.282 108.800 0.040 0.000 2.672 173 G HA2 -0.175 3.787 3.960 0.004 0.000 0.324 173 G HA3 -0.175 3.787 3.960 0.004 0.000 0.324 173 G C 1.375 176.404 174.900 0.215 0.000 1.286 173 G CA 1.360 46.536 45.100 0.128 0.000 1.004 173 G HN 1.886 nan 8.290 nan 0.000 0.548 174 A N -0.572 122.418 122.820 0.283 0.000 2.019 174 A HA -0.071 4.252 4.320 0.004 0.000 0.219 174 A C 2.211 179.946 177.584 0.251 0.000 1.164 174 A CA 2.421 54.634 52.037 0.293 0.000 0.644 174 A CB -0.459 18.770 19.000 0.383 0.000 0.805 174 A HN 0.624 nan 8.150 nan 0.000 0.449 175 N N -0.204 118.632 118.700 0.226 0.000 2.216 175 N HA -0.113 4.629 4.740 0.004 0.000 0.183 175 N C 1.675 177.255 175.510 0.117 0.000 1.017 175 N CA 1.469 54.672 53.050 0.255 0.000 0.861 175 N CB -0.309 38.360 38.487 0.303 0.000 0.986 175 N HN 0.701 nan 8.380 nan 0.000 0.428 176 K N 0.806 121.237 120.400 0.051 0.000 2.025 176 K HA -0.112 4.211 4.320 0.004 0.000 0.207 176 K C 1.926 178.478 176.600 -0.081 0.000 1.049 176 K CA 1.819 58.077 56.287 -0.048 0.000 0.933 176 K CB -0.212 32.260 32.500 -0.047 0.000 0.714 176 K HN 0.285 nan 8.250 nan 0.000 0.438 177 T N -0.510 114.044 114.554 0.001 0.000 2.684 177 T HA -0.172 4.180 4.350 0.004 0.000 0.267 177 T C 1.575 176.219 174.700 -0.092 0.000 1.036 177 T CA 1.634 63.708 62.100 -0.044 0.000 1.148 177 T CB -0.569 68.324 68.868 0.041 0.000 0.863 177 T HN 0.177 nan 8.240 nan 0.000 0.436 178 D N 1.220 121.615 120.400 -0.008 0.000 2.117 178 D HA 0.025 4.667 4.640 0.004 0.000 0.197 178 D C 2.060 178.293 176.300 -0.111 0.000 0.987 178 D CA 0.811 54.807 54.000 -0.007 0.000 0.829 178 D CB -0.321 40.537 40.800 0.098 0.000 0.961 178 D HN 0.485 nan 8.370 nan 0.000 0.460 179 I N 0.628 121.088 120.570 -0.184 0.000 2.286 179 I HA -0.167 4.005 4.170 0.004 0.000 0.245 179 I C 2.380 178.085 176.117 -0.687 0.000 1.104 179 I CA 0.759 61.783 61.300 -0.460 0.000 1.397 179 I CB -0.146 37.681 38.000 -0.289 0.000 1.072 179 I HN -0.094 nan 8.210 nan 0.000 0.417 180 A N 0.644 123.180 122.820 -0.473 0.000 2.019 180 A HA -0.188 4.134 4.320 0.004 0.000 0.219 180 A C 2.217 179.626 177.584 -0.291 0.000 1.164 180 A CA 1.272 53.056 52.037 -0.422 0.000 0.644 180 A CB -0.598 18.171 19.000 -0.385 0.000 0.805 180 A HN 0.369 nan 8.150 nan 0.000 0.449 181 L N 0.234 121.267 121.223 -0.316 0.000 2.056 181 L HA -0.158 4.185 4.340 0.004 0.000 0.207 181 L C 2.418 179.053 176.870 -0.392 0.000 1.078 181 L CA 2.822 57.452 54.840 -0.351 0.000 0.749 181 L CB -0.849 41.033 42.059 -0.295 0.000 0.901 181 L HN 0.746 nan 8.230 nan 0.000 0.433 182 H N -3.929 115.059 119.070 -0.136 0.000 2.502 182 H HA -0.084 4.474 4.556 0.004 0.000 0.283 182 H C 1.767 177.203 175.328 0.180 0.000 1.015 182 H CA 1.339 57.408 56.048 0.035 0.000 1.298 182 H CB -1.002 28.875 29.762 0.192 0.000 1.411 182 H HN 0.298 nan 8.280 nan 0.000 0.556 183 Y N -0.005 120.250 120.300 -0.075 0.000 2.242 183 Y HA -0.117 4.435 4.550 0.004 0.000 0.291 183 Y C 2.239 178.175 175.900 0.060 0.000 1.137 183 Y CA 1.093 59.221 58.100 0.047 0.000 1.181 183 Y CB -0.750 37.718 38.460 0.013 0.000 0.989 183 Y HN 0.360 nan 8.280 nan 0.000 0.527 184 F N -0.693 119.253 119.950 -0.006 0.000 2.075 184 F HA -0.288 4.241 4.527 0.004 0.000 0.297 184 F C 1.927 177.732 175.800 0.009 0.000 1.113 184 F CA 1.468 59.412 58.000 -0.093 0.000 1.218 184 F CB -0.973 37.877 39.000 -0.251 0.000 0.984 184 F HN -0.037 nan 8.300 nan 0.000 0.472 185 Y N 0.866 121.141 120.300 -0.042 0.000 2.097 185 Y HA -0.229 4.323 4.550 0.004 0.000 0.282 185 Y C 2.837 178.643 175.900 -0.158 0.000 1.152 185 Y CA 1.760 59.759 58.100 -0.167 0.000 1.136 185 Y CB -1.556 36.930 38.460 0.043 0.000 0.975 185 Y HN 0.105 nan 8.280 nan 0.000 0.498 186 R N 0.363 120.937 120.500 0.123 0.000 2.103 186 R HA -0.201 4.141 4.340 0.004 0.000 0.242 186 R C 2.338 178.604 176.300 -0.057 0.000 1.142 186 R CA 1.471 57.581 56.100 0.016 0.000 0.960 186 R CB -0.456 29.845 30.300 0.001 0.000 0.858 186 R HN 0.317 nan 8.270 nan 0.000 0.439 187 A N 0.868 123.644 122.820 -0.074 0.000 1.902 187 A HA -0.135 4.187 4.320 0.004 0.000 0.217 187 A C 2.179 179.674 177.584 -0.149 0.000 1.181 187 A CA 1.319 53.298 52.037 -0.098 0.000 0.623 187 A CB -0.496 18.459 19.000 -0.075 0.000 0.818 187 A HN 0.356 nan 8.150 nan 0.000 0.443 188 L N -0.828 120.250 121.223 -0.241 0.000 2.027 188 L HA -0.169 4.173 4.340 0.004 0.000 0.206 188 L C 2.610 179.397 176.870 -0.138 0.000 1.074 188 L CA 1.150 55.848 54.840 -0.236 0.000 0.745 188 L CB -0.638 41.216 42.059 -0.343 0.000 0.898 188 L HN 0.366 nan 8.230 nan 0.000 0.433 189 L N -0.335 120.819 121.223 -0.115 0.000 2.046 189 L HA -0.184 4.158 4.340 0.004 0.000 0.208 189 L C 2.416 179.242 176.870 -0.073 0.000 1.077 189 L CA 1.914 56.700 54.840 -0.090 0.000 0.747 189 L CB -0.862 41.150 42.059 -0.079 0.000 0.896 189 L HN 0.438 nan 8.230 nan 0.000 0.432 190 T N -4.574 109.940 114.554 -0.066 0.000 3.219 190 T HA 0.101 4.453 4.350 0.004 0.000 0.249 190 T C 0.891 175.570 174.700 -0.035 0.000 1.099 190 T CA 0.311 62.385 62.100 -0.043 0.000 0.988 190 T CB 0.043 68.886 68.868 -0.043 0.000 0.999 190 T HN 0.220 nan 8.240 nan 0.000 0.550 191 S N 1.419 117.090 115.700 -0.047 0.000 3.462 191 S HA -0.156 4.317 4.470 0.004 0.000 0.370 191 S C -0.097 174.491 174.600 -0.019 0.000 1.028 191 S CA 0.904 59.083 58.200 -0.034 0.000 1.119 191 S CB -1.567 61.620 63.200 -0.023 0.000 0.906 191 S HN 0.835 nan 8.310 nan 0.000 0.471 192 D N 0.877 121.261 120.400 -0.026 0.000 2.456 192 D HA 0.277 4.919 4.640 0.004 0.000 0.219 192 D C 1.145 177.450 176.300 0.009 0.000 1.126 192 D CA -0.559 53.437 54.000 -0.008 0.000 0.890 192 D CB 0.611 41.400 40.800 -0.019 0.000 1.025 192 D HN 0.081 nan 8.370 nan 0.000 0.511 193 E N 2.544 122.765 120.200 0.036 0.000 2.077 193 E HA -0.150 4.202 4.350 0.004 0.000 0.193 193 E C 1.807 178.473 176.600 0.110 0.000 0.989 193 E CA 0.952 57.401 56.400 0.080 0.000 0.800 193 E CB -0.346 29.426 29.700 0.120 0.000 0.746 193 E HN 0.598 nan 8.360 nan 0.000 0.452 194 A N 1.491 124.365 122.820 0.089 0.000 1.865 194 A HA -0.195 4.127 4.320 0.004 0.000 0.217 194 A C 2.284 179.948 177.584 0.134 0.000 1.191 194 A CA 1.675 53.773 52.037 0.102 0.000 0.623 194 A CB -0.797 18.236 19.000 0.055 0.000 0.826 194 A HN 0.269 nan 8.150 nan 0.000 0.444 195 L N -0.847 120.432 121.223 0.093 0.000 2.042 195 L HA -0.144 4.198 4.340 0.004 0.000 0.210 195 L C 2.248 179.234 176.870 0.193 0.000 1.076 195 L CA 2.044 56.966 54.840 0.138 0.000 0.749 195 L CB -0.695 41.389 42.059 0.042 0.000 0.893 195 L HN 0.375 nan 8.230 nan 0.000 0.432 196 L N -0.901 120.377 121.223 0.091 0.000 1.971 196 L HA -0.235 4.108 4.340 0.004 0.000 0.215 196 L C 2.575 179.489 176.870 0.072 0.000 1.072 196 L CA 2.281 57.128 54.840 0.012 0.000 0.758 196 L CB -1.158 40.810 42.059 -0.151 0.000 0.889 196 L HN 0.323 nan 8.230 nan 0.000 0.433 197 S N -0.884 114.936 115.700 0.200 0.000 2.374 197 S HA -0.239 4.234 4.470 0.004 0.000 0.227 197 S C 1.804 176.538 174.600 0.223 0.000 1.037 197 S CA 1.695 60.078 58.200 0.304 0.000 1.024 197 S CB -0.713 62.677 63.200 0.318 0.000 0.861 197 S HN 0.545 nan 8.310 nan 0.000 0.456 198 F N 2.458 122.468 119.950 0.100 0.000 2.069 198 F HA -0.144 4.385 4.527 0.004 0.000 0.298 198 F C 2.348 178.175 175.800 0.045 0.000 1.113 198 F CA 1.208 59.254 58.000 0.077 0.000 1.214 198 F CB -0.928 38.129 39.000 0.095 0.000 0.978 198 F HN 0.172 nan 8.300 nan 0.000 0.474 199 A N -0.155 122.692 122.820 0.046 0.000 1.908 199 A HA -0.155 4.167 4.320 0.004 0.000 0.218 199 A C 2.296 179.728 177.584 -0.254 0.000 1.181 199 A CA 2.152 54.131 52.037 -0.096 0.000 0.627 199 A CB -1.430 17.657 19.000 0.145 0.000 0.818 199 A HN 0.301 nan 8.150 nan 0.000 0.445 200 V N 0.420 120.222 119.914 -0.186 0.000 2.427 200 V HA -0.212 3.911 4.120 0.004 0.000 0.248 200 V C 2.605 178.532 176.094 -0.279 0.000 1.051 200 V CA 2.136 64.232 62.300 -0.340 0.000 1.048 200 V CB -0.610 31.133 31.823 -0.134 0.000 0.666 200 V HN 0.546 nan 8.190 nan 0.000 0.456 201 K N 0.145 120.468 120.400 -0.129 0.000 2.001 201 K HA -0.180 4.143 4.320 0.004 0.000 0.208 201 K C 2.175 178.705 176.600 -0.117 0.000 1.048 201 K CA 1.501 57.760 56.287 -0.047 0.000 0.932 201 K CB -0.233 32.248 32.500 -0.032 0.000 0.715 201 K HN 0.373 nan 8.250 nan 0.000 0.437 202 E N 1.125 121.103 120.200 -0.371 0.000 2.085 202 E HA -0.184 4.168 4.350 0.004 0.000 0.194 202 E C 2.138 178.607 176.600 -0.219 0.000 0.994 202 E CA 0.734 56.891 56.400 -0.404 0.000 0.801 202 E CB -0.286 28.984 29.700 -0.717 0.000 0.743 202 E HN 0.309 nan 8.360 nan 0.000 0.453 203 L N -0.358 120.693 121.223 -0.287 0.000 2.027 203 L HA -0.123 4.219 4.340 0.004 0.000 0.206 203 L C 2.012 178.853 176.870 -0.050 0.000 1.074 203 L CA 0.956 55.639 54.840 -0.262 0.000 0.745 203 L CB -0.096 41.661 42.059 -0.503 0.000 0.898 203 L HN 0.018 nan 8.230 nan 0.000 0.433 204 F N -1.503 118.387 119.950 -0.099 0.000 2.748 204 F HA -0.106 4.423 4.527 0.004 0.000 0.299 204 F C 2.092 177.886 175.800 -0.009 0.000 1.154 204 F CA -0.105 57.847 58.000 -0.080 0.000 1.446 204 F CB -1.215 37.728 39.000 -0.095 0.000 1.112 204 F HN 0.159 nan 8.300 nan 0.000 0.584 205 Y N 2.280 122.630 120.300 0.082 0.000 2.128 205 Y HA -0.159 4.394 4.550 0.004 0.000 0.284 205 Y C -0.830 175.082 175.900 0.020 0.000 1.154 205 Y CA 1.721 59.833 58.100 0.020 0.000 1.149 205 Y CB -1.636 36.797 38.460 -0.046 0.000 0.976 205 Y HN -0.061 nan 8.280 nan 0.000 0.505 206 P HA -0.081 nan 4.420 nan 0.000 0.239 206 P C -0.227 177.074 177.300 0.002 0.000 1.184 206 P CA 0.900 64.038 63.100 0.063 0.000 0.760 206 P CB -0.070 31.754 31.700 0.207 0.000 0.884 207 V N 1.603 121.550 119.914 0.055 0.000 2.008 207 V HA 0.109 4.232 4.120 0.004 0.000 0.262 207 V C 0.504 176.445 176.094 -0.256 0.000 1.580 207 V CA 0.342 62.655 62.300 0.022 0.000 1.515 207 V CB -1.701 30.142 31.823 0.033 0.000 1.474 207 V HN 0.265 nan 8.190 nan 0.000 0.504 208 Q N 0.738 120.278 119.800 -0.433 0.000 2.633 208 Q HA 0.557 4.899 4.340 0.004 0.000 0.289 208 Q C -1.650 173.915 176.000 -0.725 0.000 0.940 208 Q CA -0.996 54.452 55.803 -0.592 0.000 0.785 208 Q CB 1.298 29.781 28.738 -0.425 0.000 1.467 208 Q HN 0.144 nan 8.270 nan 0.000 0.401 209 F N 1.127 120.795 119.950 -0.471 0.000 2.427 209 F HA 0.544 5.073 4.527 0.004 0.000 0.352 209 F C 0.396 175.848 175.800 -0.579 0.000 1.100 209 F CA -0.424 57.100 58.000 -0.793 0.000 1.191 209 F CB 1.605 39.685 39.000 -1.533 0.000 1.128 209 F HN 0.471 nan 8.300 nan 0.000 0.533 210 V N -0.082 119.697 119.914 -0.225 0.000 3.040 210 V HA 0.493 4.616 4.120 0.004 0.000 0.312 210 V C -0.987 175.211 176.094 0.173 0.000 1.115 210 V CA -0.856 61.451 62.300 0.011 0.000 0.998 210 V CB 1.933 33.712 31.823 -0.073 0.000 1.042 210 V HN 0.860 nan 8.190 nan 0.000 0.433 211 H N 2.494 121.625 119.070 0.102 0.000 2.581 211 H HA 0.368 4.927 4.556 0.004 0.000 0.308 211 H C -0.235 175.099 175.328 0.010 0.000 1.040 211 H CA -0.280 55.770 56.048 0.003 0.000 1.231 211 H CB 0.427 30.184 29.762 -0.008 0.000 1.396 211 H HN 0.852 nan 8.280 nan 0.000 0.467 212 Y N 0.851 121.103 120.300 -0.080 0.000 4.873 212 Y HA -0.392 4.160 4.550 0.003 0.000 0.245 212 Y C 0.686 176.515 175.900 -0.118 0.000 0.978 212 Y CA 1.490 59.494 58.100 -0.159 0.000 1.955 212 Y CB -1.484 36.804 38.460 -0.287 0.000 1.450 212 Y HN 0.734 nan 8.280 nan 0.000 0.515 213 E N 1.187 121.401 120.200 0.022 0.000 2.318 213 E HA 0.397 4.749 4.350 0.004 0.000 0.265 213 E C -0.182 176.364 176.600 -0.091 0.000 1.069 213 E CA -0.737 55.652 56.400 -0.017 0.000 0.893 213 E CB 0.749 30.444 29.700 -0.007 0.000 1.076 213 E HN 0.331 nan 8.360 nan 0.000 0.414 214 E N 0.495 120.623 120.200 -0.119 0.000 2.502 214 E HA 0.267 4.619 4.350 0.004 0.000 0.261 214 E C 0.278 176.662 176.600 -0.360 0.000 0.974 214 E CA 1.111 57.375 56.400 -0.226 0.000 0.936 214 E CB 0.402 29.999 29.700 -0.172 0.000 0.926 214 E HN 0.764 nan 8.360 nan 0.000 0.459 215 G N 1.569 109.948 108.800 -0.703 0.000 2.280 215 G HA2 -0.091 3.871 3.960 0.004 0.000 0.277 215 G HA3 -0.091 3.871 3.960 0.004 0.000 0.277 215 G C -1.503 172.776 174.900 -1.035 0.000 1.288 215 G CA -0.892 43.625 45.100 -0.972 0.000 1.075 215 G HN 0.438 nan 8.290 nan 0.000 0.480 216 L N 1.428 122.207 121.223 -0.741 0.000 2.361 216 L HA 0.507 4.849 4.340 0.004 0.000 0.278 216 L C 0.704 177.377 176.870 -0.329 0.000 1.113 216 L CA -0.302 54.234 54.840 -0.507 0.000 0.849 216 L CB 0.620 42.364 42.059 -0.525 0.000 1.155 216 L HN 0.567 nan 8.230 nan 0.000 0.452 217 Q N 3.690 123.368 119.800 -0.204 0.000 2.256 217 Q HA 0.073 4.415 4.340 0.004 0.000 0.232 217 Q C 0.483 176.397 176.000 -0.143 0.000 0.965 217 Q CA -0.186 55.526 55.803 -0.151 0.000 0.908 217 Q CB 0.372 29.018 28.738 -0.152 0.000 1.209 217 Q HN 0.667 nan 8.270 nan 0.000 0.489 218 Y N 0.963 121.121 120.300 -0.236 0.000 2.403 218 Y HA -0.191 4.361 4.550 0.004 0.000 0.291 218 Y C 1.621 177.314 175.900 -0.345 0.000 1.143 218 Y CA 1.576 59.421 58.100 -0.425 0.000 1.257 218 Y CB 0.185 38.301 38.460 -0.573 0.000 0.984 218 Y HN 0.639 nan 8.280 nan 0.000 0.550 219 D N -2.637 117.530 120.400 -0.388 0.000 2.340 219 D HA -0.150 4.493 4.640 0.004 0.000 0.220 219 D C -0.014 176.409 176.300 0.204 0.000 1.039 219 D CA 0.066 53.690 54.000 -0.627 0.000 0.866 219 D CB -0.748 39.107 40.800 -1.575 0.000 0.913 219 D HN 0.419 nan 8.370 nan 0.000 0.523 220 Y N -0.311 120.099 120.300 0.182 0.000 4.879 220 Y HA -0.298 4.255 4.550 0.004 0.000 0.247 220 Y C 0.708 176.976 175.900 0.613 0.000 0.985 220 Y CA 0.574 58.934 58.100 0.433 0.000 2.000 220 Y CB -2.264 36.418 38.460 0.370 0.000 1.519 220 Y HN 0.235 nan 8.280 nan 0.000 0.613 221 S N -0.774 115.246 115.700 0.534 0.000 2.669 221 S HA 0.632 5.104 4.470 0.004 0.000 0.270 221 S C -0.810 173.934 174.600 0.240 0.000 1.225 221 S CA -0.437 57.936 58.200 0.288 0.000 0.991 221 S CB 2.071 65.286 63.200 0.025 0.000 0.987 221 S HN 0.305 nan 8.310 nan 0.000 0.552 222 Y N 0.225 120.564 120.300 0.065 0.000 2.361 222 Y HA 0.638 5.190 4.550 0.004 0.000 0.337 222 Y C -1.413 174.444 175.900 -0.071 0.000 0.965 222 Y CA -1.046 56.996 58.100 -0.097 0.000 1.091 222 Y CB 1.117 39.478 38.460 -0.166 0.000 1.182 222 Y HN 0.723 nan 8.280 nan 0.000 0.450 223 L N 5.751 126.698 121.223 -0.460 0.000 2.365 223 L HA 0.673 5.015 4.340 0.004 0.000 0.273 223 L C -1.085 175.602 176.870 -0.306 0.000 1.000 223 L CA -0.967 53.736 54.840 -0.229 0.000 0.819 223 L CB 2.200 44.172 42.059 -0.146 0.000 1.284 223 L HN 0.611 nan 8.230 nan 0.000 0.418 224 Q N 1.501 121.247 119.800 -0.091 0.000 2.320 224 Q HA 0.373 4.716 4.340 0.004 0.000 0.272 224 Q C -1.230 174.719 176.000 -0.084 0.000 1.023 224 Q CA -0.426 55.283 55.803 -0.157 0.000 0.855 224 Q CB 1.287 29.893 28.738 -0.219 0.000 1.367 224 Q HN 0.640 nan 8.270 nan 0.000 0.406 225 H N 2.193 121.179 119.070 -0.141 0.000 3.228 225 H HA -0.059 4.499 4.556 0.004 0.000 0.364 225 H C 0.248 175.567 175.328 -0.014 0.000 1.331 225 H CA 0.137 56.144 56.048 -0.068 0.000 1.286 225 H CB -1.094 28.696 29.762 0.047 0.000 1.515 225 H HN 1.270 nan 8.280 nan 0.000 0.456 226 G N 1.027 109.863 108.800 0.060 0.000 2.693 226 G HA2 -0.236 3.726 3.960 0.004 0.000 0.226 226 G HA3 -0.236 3.726 3.960 0.004 0.000 0.226 226 G C -2.449 172.465 174.900 0.022 0.000 1.354 226 G CA -0.378 44.740 45.100 0.029 0.000 0.873 226 G HN 0.309 nan 8.290 nan 0.000 0.562 227 P HA 0.174 nan 4.420 nan 0.000 0.225 227 P C -0.348 176.982 177.300 0.050 0.000 1.813 227 P CA 0.435 63.564 63.100 0.048 0.000 1.013 227 P CB 0.265 32.005 31.700 0.068 0.000 1.961 228 Q N 1.635 121.462 119.800 0.045 0.000 2.316 228 Q HA 0.348 4.691 4.340 0.004 0.000 0.264 228 Q C -0.741 175.283 176.000 0.039 0.000 0.987 228 Q CA -1.181 54.656 55.803 0.057 0.000 0.852 228 Q CB 1.389 30.190 28.738 0.105 0.000 1.287 228 Q HN 0.133 nan 8.270 nan 0.000 0.448 229 L N 4.234 125.464 121.223 0.011 0.000 2.534 229 L HA 0.001 4.343 4.340 0.004 0.000 0.271 229 L C -0.845 176.028 176.870 0.006 0.000 1.178 229 L CA 1.294 56.111 54.840 -0.037 0.000 0.907 229 L CB 0.297 42.272 42.059 -0.141 0.000 1.164 229 L HN 0.648 nan 8.230 nan 0.000 0.482 230 Q N 6.245 126.093 119.800 0.080 0.000 3.557 230 Q HA 0.207 4.549 4.340 0.004 0.000 0.264 230 Q C 0.745 176.876 176.000 0.218 0.000 0.850 230 Q CA -0.041 55.862 55.803 0.167 0.000 0.833 230 Q CB 0.652 29.592 28.738 0.335 0.000 1.505 230 Q HN 0.801 nan 8.270 nan 0.000 0.402 231 I N -0.639 119.987 120.570 0.092 0.000 2.286 231 I HA -0.162 4.010 4.170 0.004 0.000 0.245 231 I C 1.626 177.904 176.117 0.268 0.000 1.104 231 I CA 1.017 62.434 61.300 0.196 0.000 1.397 231 I CB 0.279 38.264 38.000 -0.024 0.000 1.072 231 I HN 0.241 nan 8.210 nan 0.000 0.417 232 S N -1.301 114.485 115.700 0.143 0.000 2.666 232 S HA 0.249 4.721 4.470 0.004 0.000 0.230 232 S C 1.069 175.738 174.600 0.115 0.000 1.146 232 S CA 0.369 58.711 58.200 0.236 0.000 1.162 232 S CB 0.645 63.902 63.200 0.095 0.000 1.085 232 S HN 0.434 nan 8.310 nan 0.000 0.514 233 S N -0.288 115.430 115.700 0.030 0.000 4.110 233 S HA -0.320 4.152 4.470 0.004 0.000 0.573 233 S C 1.128 175.630 174.600 -0.165 0.000 1.936 233 S CA 1.999 60.124 58.200 -0.126 0.000 4.227 233 S CB -2.167 60.963 63.200 -0.116 0.000 0.327 233 S HN 0.730 nan 8.310 nan 0.000 0.532 234 Y N 2.154 122.452 120.300 -0.004 0.000 2.333 234 Y HA 0.065 4.617 4.550 0.004 0.000 0.290 234 Y C 2.694 178.462 175.900 -0.219 0.000 1.144 234 Y CA 1.435 59.519 58.100 -0.026 0.000 1.228 234 Y CB -1.039 37.456 38.460 0.058 0.000 0.985 234 Y HN 0.592 nan 8.280 nan 0.000 0.542 235 G N -0.785 107.915 108.800 -0.167 0.000 2.422 235 G HA2 -0.143 3.819 3.960 0.004 0.000 0.218 235 G HA3 -0.143 3.819 3.960 0.004 0.000 0.218 235 G C 1.878 176.743 174.900 -0.058 0.000 1.140 235 G CA 0.795 45.606 45.100 -0.481 0.000 0.775 235 G HN 0.461 nan 8.290 nan 0.000 0.545 236 A N 0.206 123.030 122.820 0.006 0.000 1.929 236 A HA 0.168 4.490 4.320 0.004 0.000 0.216 236 A C 2.543 180.069 177.584 -0.096 0.000 1.176 236 A CA 1.525 53.518 52.037 -0.073 0.000 0.628 236 A CB -0.439 18.597 19.000 0.059 0.000 0.816 236 A HN 0.214 nan 8.150 nan 0.000 0.444 237 V N -0.801 119.097 119.914 -0.027 0.000 2.427 237 V HA -0.228 3.894 4.120 0.004 0.000 0.248 237 V C 2.292 178.405 176.094 0.032 0.000 1.051 237 V CA 2.004 64.318 62.300 0.024 0.000 1.048 237 V CB -1.042 30.847 31.823 0.110 0.000 0.666 237 V HN 0.673 nan 8.190 nan 0.000 0.456 238 F N 0.868 120.730 119.950 -0.147 0.000 2.134 238 F HA -0.181 4.348 4.527 0.004 0.000 0.299 238 F C 2.051 177.820 175.800 -0.051 0.000 1.097 238 F CA 1.645 59.558 58.000 -0.146 0.000 1.264 238 F CB -0.342 38.409 39.000 -0.416 0.000 1.001 238 F HN 0.076 nan 8.300 nan 0.000 0.479 239 I N -0.044 120.361 120.570 -0.275 0.000 2.142 239 I HA -0.325 3.847 4.170 0.004 0.000 0.240 239 I C 2.347 178.318 176.117 -0.243 0.000 1.078 239 I CA 1.824 62.960 61.300 -0.272 0.000 1.343 239 I CB -0.998 36.679 38.000 -0.538 0.000 1.046 239 I HN 0.168 nan 8.210 nan 0.000 0.405 240 T N 0.551 114.965 114.554 -0.234 0.000 2.607 240 T HA -0.203 4.149 4.350 0.004 0.000 0.267 240 T C 1.883 176.463 174.700 -0.201 0.000 1.049 240 T CA 1.822 63.811 62.100 -0.183 0.000 1.162 240 T CB -0.939 67.868 68.868 -0.102 0.000 0.863 240 T HN 0.609 nan 8.240 nan 0.000 0.424 241 G N 0.797 109.486 108.800 -0.185 0.000 2.459 241 G HA2 -0.191 3.772 3.960 0.004 0.000 0.217 241 G HA3 -0.191 3.772 3.960 0.004 0.000 0.217 241 G C 1.739 176.440 174.900 -0.333 0.000 1.183 241 G CA 1.032 46.004 45.100 -0.214 0.000 0.776 241 G HN 0.444 nan 8.290 nan 0.000 0.552 242 V N 0.580 120.235 119.914 -0.431 0.000 2.343 242 V HA -0.122 4.000 4.120 0.004 0.000 0.247 242 V C 2.691 178.394 176.094 -0.652 0.000 1.051 242 V CA 1.627 63.595 62.300 -0.553 0.000 1.036 242 V CB -0.401 30.833 31.823 -0.983 0.000 0.654 242 V HN 0.332 nan 8.190 nan 0.000 0.451 243 L N 1.094 121.932 121.223 -0.642 0.000 2.027 243 L HA -0.160 4.182 4.340 0.004 0.000 0.206 243 L C 2.621 179.243 176.870 -0.413 0.000 1.074 243 L CA 2.195 56.756 54.840 -0.464 0.000 0.745 243 L CB -0.837 41.096 42.059 -0.211 0.000 0.898 243 L HN 0.473 nan 8.230 nan 0.000 0.433 244 K N -0.885 119.255 120.400 -0.434 0.000 2.057 244 K HA -0.200 4.122 4.320 0.004 0.000 0.206 244 K C 2.123 178.113 176.600 -1.017 0.000 1.050 244 K CA 1.774 57.666 56.287 -0.658 0.000 0.935 244 K CB -1.032 31.194 32.500 -0.457 0.000 0.715 244 K HN 0.293 nan 8.250 nan 0.000 0.439 245 L N 1.965 122.780 121.223 -0.680 0.000 2.017 245 L HA -0.085 4.257 4.340 0.004 0.000 0.208 245 L C 2.625 179.294 176.870 -0.334 0.000 1.073 245 L CA 2.123 56.587 54.840 -0.627 0.000 0.745 245 L CB -0.847 40.781 42.059 -0.717 0.000 0.894 245 L HN 0.328 nan 8.230 nan 0.000 0.432 246 A N -0.398 122.335 122.820 -0.146 0.000 1.948 246 A HA -0.320 4.002 4.320 0.004 0.000 0.220 246 A C 2.194 179.719 177.584 -0.098 0.000 1.177 246 A CA 2.091 54.114 52.037 -0.023 0.000 0.636 246 A CB -1.096 17.786 19.000 -0.197 0.000 0.815 246 A HN 0.659 nan 8.150 nan 0.000 0.449 247 N N -1.141 117.415 118.700 -0.240 0.000 2.084 247 N HA -0.173 4.569 4.740 0.004 0.000 0.190 247 N C 1.496 177.013 175.510 0.010 0.000 1.030 247 N CA 1.992 54.941 53.050 -0.168 0.000 0.849 247 N CB -0.454 37.865 38.487 -0.279 0.000 1.012 247 N HN 0.497 nan 8.380 nan 0.000 0.423 248 Y N 0.122 120.429 120.300 0.012 0.000 2.242 248 Y HA -0.014 4.538 4.550 0.004 0.000 0.291 248 Y C 2.205 178.173 175.900 0.113 0.000 1.137 248 Y CA 0.986 59.136 58.100 0.084 0.000 1.181 248 Y CB -1.029 37.522 38.460 0.151 0.000 0.989 248 Y HN 0.092 nan 8.280 nan 0.000 0.527 249 V N -0.221 119.833 119.914 0.234 0.000 3.596 249 V HA 0.195 4.317 4.120 0.004 0.000 0.289 249 V C 0.869 177.078 176.094 0.191 0.000 1.336 249 V CA -0.467 61.973 62.300 0.235 0.000 1.137 249 V CB -1.048 30.922 31.823 0.246 0.000 0.966 249 V HN 0.250 nan 8.190 nan 0.000 0.428 250 R N 0.581 121.160 120.500 0.132 0.000 2.640 250 R HA 0.059 4.401 4.340 0.004 0.000 0.270 250 R C 0.060 176.418 176.300 0.097 0.000 1.024 250 R CA 0.777 56.932 56.100 0.091 0.000 1.085 250 R CB -0.204 30.127 30.300 0.052 0.000 0.963 250 R HN 0.418 nan 8.270 nan 0.000 0.426 251 D N -0.631 119.816 120.400 0.077 0.000 3.079 251 D HA -0.183 4.459 4.640 0.004 0.000 0.214 251 D C 0.064 176.414 176.300 0.084 0.000 1.145 251 D CA 1.991 56.032 54.000 0.069 0.000 0.958 251 D CB -1.209 39.627 40.800 0.060 0.000 1.117 251 D HN 0.877 nan 8.370 nan 0.000 0.416 252 T N -3.517 111.106 114.554 0.116 0.000 2.927 252 T HA 0.581 4.934 4.350 0.004 0.000 0.286 252 T C -2.006 172.741 174.700 0.078 0.000 1.040 252 T CA -1.125 61.056 62.100 0.134 0.000 1.010 252 T CB 3.021 72.041 68.868 0.253 0.000 1.177 252 T HN -0.319 nan 8.240 nan 0.000 0.546 253 P HA 0.047 nan 4.420 nan 0.000 0.239 253 P C 0.173 177.301 177.300 -0.286 0.000 1.184 253 P CA 0.685 63.665 63.100 -0.200 0.000 0.760 253 P CB -0.259 31.241 31.700 -0.333 0.000 0.884 254 Y N -0.276 120.087 120.300 0.105 0.000 2.458 254 Y HA 0.423 4.975 4.550 0.004 0.000 0.256 254 Y C 1.588 177.597 175.900 0.183 0.000 1.159 254 Y CA -0.657 57.523 58.100 0.133 0.000 1.261 254 Y CB -0.528 38.010 38.460 0.130 0.000 1.119 254 Y HN -0.108 nan 8.280 nan 0.000 0.524 255 A N 1.030 123.992 122.820 0.236 0.000 2.561 255 A HA 0.130 4.452 4.320 0.004 0.000 0.234 255 A C -0.024 177.623 177.584 0.105 0.000 1.055 255 A CA -0.431 51.711 52.037 0.176 0.000 0.756 255 A CB -0.099 18.955 19.000 0.091 0.000 0.986 255 A HN 0.353 nan 8.150 nan 0.000 0.505 256 L N 2.869 124.064 121.223 -0.046 0.000 2.490 256 L HA 0.237 4.579 4.340 0.004 0.000 0.274 256 L C 1.143 177.882 176.870 -0.217 0.000 1.201 256 L CA 1.025 55.606 54.840 -0.432 0.000 0.869 256 L CB 0.230 41.827 42.059 -0.770 0.000 1.123 256 L HN 0.890 nan 8.230 nan 0.000 0.484 257 S N 1.829 117.412 115.700 -0.195 0.000 2.576 257 S HA 0.045 4.517 4.470 0.004 0.000 0.272 257 S C 1.399 175.953 174.600 -0.077 0.000 1.352 257 S CA 0.037 58.181 58.200 -0.093 0.000 1.021 257 S CB 0.394 63.554 63.200 -0.066 0.000 0.887 257 S HN 0.852 nan 8.310 nan 0.000 0.542 258 T N -0.385 114.154 114.554 -0.025 0.000 2.833 258 T HA -0.128 4.224 4.350 0.004 0.000 0.269 258 T C 1.248 175.964 174.700 0.026 0.000 1.054 258 T CA 1.458 63.562 62.100 0.006 0.000 1.135 258 T CB -0.699 68.182 68.868 0.021 0.000 0.869 258 T HN 0.728 nan 8.240 nan 0.000 0.466 259 E N 1.650 121.861 120.200 0.018 0.000 2.017 259 E HA -0.017 4.336 4.350 0.004 0.000 0.193 259 E C 2.388 179.008 176.600 0.032 0.000 0.997 259 E CA 1.144 57.569 56.400 0.042 0.000 0.804 259 E CB -0.194 29.525 29.700 0.032 0.000 0.757 259 E HN 0.495 nan 8.360 nan 0.000 0.448 260 K N 0.204 120.581 120.400 -0.038 0.000 2.063 260 K HA -0.144 4.178 4.320 0.004 0.000 0.208 260 K C 2.143 178.733 176.600 -0.017 0.000 1.048 260 K CA 0.901 57.140 56.287 -0.080 0.000 0.928 260 K CB -0.253 32.117 32.500 -0.216 0.000 0.713 260 K HN 0.025 nan 8.250 nan 0.000 0.442 261 L N 1.178 122.382 121.223 -0.032 0.000 2.042 261 L HA -0.176 4.166 4.340 0.004 0.000 0.210 261 L C 2.199 179.193 176.870 0.206 0.000 1.076 261 L CA 1.908 56.786 54.840 0.064 0.000 0.749 261 L CB -0.728 41.352 42.059 0.035 0.000 0.893 261 L HN 0.131 nan 8.230 nan 0.000 0.432 262 A N -0.307 122.616 122.820 0.171 0.000 1.877 262 A HA -0.201 4.121 4.320 0.004 0.000 0.216 262 A C 2.290 180.021 177.584 0.244 0.000 1.186 262 A CA 2.158 54.321 52.037 0.210 0.000 0.620 262 A CB -0.890 18.215 19.000 0.176 0.000 0.822 262 A HN 0.509 nan 8.150 nan 0.000 0.443 263 I N -1.934 118.784 120.570 0.246 0.000 2.163 263 I HA -0.253 3.920 4.170 0.004 0.000 0.243 263 I C 2.382 178.725 176.117 0.378 0.000 1.085 263 I CA 1.822 63.313 61.300 0.319 0.000 1.347 263 I CB -0.393 37.662 38.000 0.093 0.000 1.044 263 I HN 0.453 nan 8.210 nan 0.000 0.408 264 F N 1.133 121.190 119.950 0.178 0.000 2.095 264 F HA -0.293 4.236 4.527 0.004 0.000 0.298 264 F C 2.867 178.856 175.800 0.315 0.000 1.104 264 F CA 1.950 60.075 58.000 0.208 0.000 1.232 264 F CB -0.502 38.510 39.000 0.020 0.000 0.987 264 F HN -0.020 nan 8.300 nan 0.000 0.475 265 S N -0.152 115.728 115.700 0.301 0.000 2.370 265 S HA -0.287 4.185 4.470 0.004 0.000 0.226 265 S C 2.274 176.893 174.600 0.031 0.000 1.033 265 S CA 1.812 60.176 58.200 0.273 0.000 1.011 265 S CB -0.570 62.841 63.200 0.352 0.000 0.852 265 S HN 0.550 nan 8.310 nan 0.000 0.457 266 K N -0.966 119.455 120.400 0.035 0.000 2.057 266 K HA -0.136 4.186 4.320 0.004 0.000 0.206 266 K C 2.087 178.662 176.600 -0.042 0.000 1.050 266 K CA 1.419 57.637 56.287 -0.115 0.000 0.935 266 K CB -0.467 31.937 32.500 -0.160 0.000 0.715 266 K HN 0.528 nan 8.250 nan 0.000 0.439 267 Y N 0.338 120.719 120.300 0.134 0.000 2.097 267 Y HA -0.325 4.227 4.550 0.004 0.000 0.282 267 Y C 2.203 178.195 175.900 0.155 0.000 1.152 267 Y CA 1.906 60.155 58.100 0.249 0.000 1.136 267 Y CB -0.623 38.029 38.460 0.321 0.000 0.975 267 Y HN 0.180 nan 8.280 nan 0.000 0.498 268 Y N 1.468 121.626 120.300 -0.237 0.000 2.097 268 Y HA -0.234 4.318 4.550 0.004 0.000 0.282 268 Y C 2.476 178.289 175.900 -0.146 0.000 1.152 268 Y CA 2.181 60.126 58.100 -0.258 0.000 1.136 268 Y CB -0.729 37.568 38.460 -0.272 0.000 0.975 268 Y HN 0.167 nan 8.280 nan 0.000 0.498 269 R N -0.389 120.006 120.500 -0.176 0.000 2.057 269 R HA -0.108 4.234 4.340 0.004 0.000 0.229 269 R C 1.821 177.928 176.300 -0.322 0.000 1.136 269 R CA 1.508 57.382 56.100 -0.378 0.000 0.952 269 R CB -0.282 29.637 30.300 -0.634 0.000 0.848 269 R HN 0.268 nan 8.270 nan 0.000 0.430 270 D N -0.373 119.834 120.400 -0.322 0.000 2.234 270 D HA -0.008 4.635 4.640 0.004 0.000 0.205 270 D C 1.581 177.779 176.300 -0.170 0.000 0.962 270 D CA 1.052 54.852 54.000 -0.333 0.000 0.855 270 D CB 0.205 40.775 40.800 -0.383 0.000 0.951 270 D HN 0.062 nan 8.370 nan 0.000 0.500 271 S N -0.702 114.931 115.700 -0.112 0.000 2.527 271 S HA -0.001 4.471 4.470 0.004 0.000 0.225 271 S C 1.741 176.310 174.600 -0.053 0.000 1.046 271 S CA -0.233 57.986 58.200 0.033 0.000 0.929 271 S CB -0.198 62.986 63.200 -0.027 0.000 0.851 271 S HN 0.225 nan 8.310 nan 0.000 0.565 272 Y N 2.601 122.711 120.300 -0.317 0.000 2.109 272 Y HA 0.055 4.607 4.550 0.004 0.000 0.285 272 Y C 1.953 177.824 175.900 -0.049 0.000 1.131 272 Y CA 1.408 59.419 58.100 -0.149 0.000 1.121 272 Y CB -0.419 37.988 38.460 -0.089 0.000 0.987 272 Y HN 0.090 nan 8.280 nan 0.000 0.495 273 L N 0.193 121.481 121.223 0.107 0.000 2.141 273 L HA -0.197 4.145 4.340 0.004 0.000 0.209 273 L C 2.176 178.969 176.870 -0.129 0.000 1.094 273 L CA 1.364 56.191 54.840 -0.022 0.000 0.763 273 L CB -0.460 41.556 42.059 -0.070 0.000 0.908 273 L HN 0.186 nan 8.230 nan 0.000 0.437 274 K N 0.055 120.365 120.400 -0.150 0.000 2.439 274 K HA -0.017 4.306 4.320 0.004 0.000 0.197 274 K C 1.854 178.412 176.600 -0.071 0.000 1.041 274 K CA 0.823 57.017 56.287 -0.156 0.000 0.970 274 K CB 0.026 32.382 32.500 -0.241 0.000 0.773 274 K HN 0.245 nan 8.250 nan 0.000 0.479 275 A N 0.889 123.662 122.820 -0.079 0.000 2.218 275 A HA 0.117 4.439 4.320 0.004 0.000 0.209 275 A C 0.775 178.309 177.584 -0.082 0.000 1.168 275 A CA 0.141 52.149 52.037 -0.048 0.000 0.804 275 A CB -0.031 18.912 19.000 -0.095 0.000 0.834 275 A HN 0.093 nan 8.150 nan 0.000 0.482 276 I N 0.471 120.976 120.570 -0.110 0.000 2.321 276 I HA 0.351 4.523 4.170 0.004 0.000 0.291 276 I C 0.065 176.177 176.117 -0.008 0.000 0.998 276 I CA -0.762 60.499 61.300 -0.064 0.000 1.227 276 I CB 1.435 39.377 38.000 -0.096 0.000 1.368 276 I HN 0.038 nan 8.210 nan 0.000 0.466 277 R N 5.232 125.766 120.500 0.056 0.000 2.246 277 R HA 0.634 4.976 4.340 0.004 0.000 0.332 277 R C 0.381 176.747 176.300 0.110 0.000 0.974 277 R CA 0.560 56.707 56.100 0.079 0.000 0.837 277 R CB 0.589 30.961 30.300 0.120 0.000 1.145 277 R HN 0.870 nan 8.270 nan 0.000 0.467 278 G N 2.420 111.262 108.800 0.071 0.000 2.595 278 G HA2 -0.336 3.626 3.960 0.004 0.000 0.297 278 G HA3 -0.336 3.626 3.960 0.004 0.000 0.297 278 G C 0.312 175.218 174.900 0.009 0.000 1.181 278 G CA 0.369 45.512 45.100 0.071 0.000 0.963 278 G HN 0.568 nan 8.290 nan 0.000 0.541 279 S N 0.374 116.052 115.700 -0.036 0.000 2.578 279 S HA 0.491 4.963 4.470 0.004 0.000 0.231 279 S C -0.424 173.871 174.600 -0.509 0.000 0.994 279 S CA 0.083 58.101 58.200 -0.303 0.000 0.956 279 S CB 0.388 63.290 63.200 -0.495 0.000 0.870 279 S HN 0.461 nan 8.310 nan 0.000 0.494 280 Y N 1.007 121.293 120.300 -0.023 0.000 2.393 280 Y HA 0.623 5.176 4.550 0.004 0.000 0.341 280 Y C -0.052 175.862 175.900 0.024 0.000 0.988 280 Y CA -1.359 56.742 58.100 0.001 0.000 1.078 280 Y CB 0.854 39.333 38.460 0.031 0.000 1.203 280 Y HN 0.024 nan 8.280 nan 0.000 0.453 281 M N 2.976 122.677 119.600 0.168 0.000 2.233 281 M HA 0.162 4.644 4.480 0.004 0.000 0.350 281 M C -0.369 176.002 176.300 0.119 0.000 1.176 281 M CA -0.352 54.988 55.300 0.068 0.000 1.150 281 M CB 0.342 32.951 32.600 0.014 0.000 1.530 281 M HN 0.633 nan 8.290 nan 0.000 0.459 282 D N 3.379 123.794 120.400 0.025 0.000 2.450 282 D HA -0.057 4.585 4.640 0.004 0.000 0.247 282 D C 0.617 176.880 176.300 -0.062 0.000 1.162 282 D CA 0.091 54.063 54.000 -0.045 0.000 0.879 282 D CB 0.247 41.007 40.800 -0.067 0.000 1.163 282 D HN 0.530 nan 8.370 nan 0.000 0.472 283 F N 3.026 122.999 119.950 0.038 0.000 2.451 283 F HA 0.001 4.530 4.527 0.003 0.000 0.299 283 F C 1.439 177.235 175.800 -0.008 0.000 1.101 283 F CA 0.159 58.169 58.000 0.018 0.000 1.436 283 F CB -0.722 38.275 39.000 -0.005 0.000 1.074 283 F HN 0.198 nan 8.300 nan 0.000 0.553 284 N N 1.171 119.680 118.700 -0.317 0.000 2.381 284 N HA -0.086 4.656 4.740 0.004 0.000 0.182 284 N C 1.693 177.046 175.510 -0.261 0.000 1.025 284 N CA 1.656 54.561 53.050 -0.243 0.000 0.888 284 N CB -0.060 38.214 38.487 -0.355 0.000 0.965 284 N HN 0.509 nan 8.380 nan 0.000 0.438 285 V N -2.471 117.298 119.914 -0.241 0.000 3.319 285 V HA 0.339 4.461 4.120 0.004 0.000 0.317 285 V C 0.789 176.834 176.094 -0.083 0.000 1.411 285 V CA 0.038 62.193 62.300 -0.242 0.000 1.112 285 V CB 0.313 31.945 31.823 -0.318 0.000 1.031 285 V HN -0.112 nan 8.190 nan 0.000 0.448 286 E N 1.597 121.791 120.200 -0.011 0.000 2.465 286 E HA 0.323 4.676 4.350 0.004 0.000 0.195 286 E C 1.540 178.154 176.600 0.022 0.000 1.028 286 E CA 0.597 57.009 56.400 0.020 0.000 0.899 286 E CB 0.681 30.419 29.700 0.064 0.000 1.032 286 E HN 0.786 nan 8.360 nan 0.000 0.468 287 G N 3.127 111.946 108.800 0.032 0.000 2.594 287 G HA2 -0.441 3.522 3.960 0.004 0.000 0.297 287 G HA3 -0.441 3.522 3.960 0.004 0.000 0.297 287 G C 0.905 175.846 174.900 0.068 0.000 1.273 287 G CA 0.875 46.010 45.100 0.059 0.000 0.974 287 G HN 0.436 nan 8.290 nan 0.000 0.552 288 R N 0.694 121.235 120.500 0.069 0.000 2.237 288 R HA 0.156 4.498 4.340 0.004 0.000 0.219 288 R C 2.461 178.780 176.300 0.032 0.000 1.080 288 R CA 1.833 57.959 56.100 0.043 0.000 0.995 288 R CB -0.716 29.603 30.300 0.032 0.000 0.875 288 R HN 0.973 nan 8.270 nan 0.000 0.462 289 G N 1.035 109.840 108.800 0.009 0.000 2.625 289 G HA2 -0.168 3.794 3.960 0.004 0.000 0.214 289 G HA3 -0.168 3.794 3.960 0.004 0.000 0.214 289 G C 1.271 176.202 174.900 0.052 0.000 1.132 289 G CA 0.403 45.502 45.100 -0.001 0.000 0.782 289 G HN 0.235 nan 8.290 nan 0.000 0.538 290 V N 1.749 121.724 119.914 0.101 0.000 2.720 290 V HA -0.134 3.989 4.120 0.004 0.000 0.256 290 V C 2.723 178.947 176.094 0.216 0.000 1.082 290 V CA 2.513 64.914 62.300 0.168 0.000 1.101 290 V CB -0.212 31.750 31.823 0.232 0.000 0.693 290 V HN 0.503 nan 8.190 nan 0.000 0.479 291 S N -0.649 115.164 115.700 0.188 0.000 2.631 291 S HA 0.214 4.686 4.470 0.004 0.000 0.217 291 S C 0.797 175.541 174.600 0.240 0.000 0.958 291 S CA -0.338 58.014 58.200 0.252 0.000 0.920 291 S CB -0.263 62.993 63.200 0.094 0.000 0.776 291 S HN 0.626 nan 8.310 nan 0.000 0.517 292 R N 2.015 122.538 120.500 0.039 0.000 2.349 292 R HA 0.436 4.778 4.340 0.004 0.000 0.299 292 R C -2.951 172.987 176.300 -0.604 0.000 1.027 292 R CA -2.294 53.627 56.100 -0.299 0.000 0.958 292 R CB 0.303 30.500 30.300 -0.170 0.000 1.047 292 R HN 0.148 nan 8.270 nan 0.000 0.468 293 P HA -0.071 nan 4.420 nan 0.000 0.265 293 P C -0.670 176.309 177.300 -0.534 0.000 1.193 293 P CA 0.564 62.789 63.100 -1.459 0.000 0.765 293 P CB 0.426 31.248 31.700 -1.463 0.000 0.823 294 D N 0.646 120.887 120.400 -0.264 0.000 3.006 294 D HA -0.222 4.420 4.640 0.004 0.000 0.208 294 D C 0.996 177.420 176.300 0.207 0.000 1.116 294 D CA 0.671 54.734 54.000 0.104 0.000 0.998 294 D CB -1.749 39.106 40.800 0.092 0.000 1.124 294 D HN 0.326 nan 8.370 nan 0.000 0.413 295 I N 0.589 121.212 120.570 0.088 0.000 2.248 295 I HA -0.239 3.933 4.170 0.004 0.000 0.248 295 I C 2.026 178.258 176.117 0.191 0.000 1.107 295 I CA 1.586 62.950 61.300 0.107 0.000 1.373 295 I CB -0.049 37.988 38.000 0.062 0.000 1.055 295 I HN 0.240 nan 8.210 nan 0.000 0.418 296 L N -0.022 121.401 121.223 0.333 0.000 2.478 296 L HA -0.035 4.307 4.340 0.004 0.000 0.223 296 L C 0.844 177.893 176.870 0.299 0.000 1.140 296 L CA 0.064 55.124 54.840 0.367 0.000 0.842 296 L CB -0.967 41.399 42.059 0.513 0.000 0.953 296 L HN 0.263 nan 8.230 nan 0.000 0.452 297 N N 1.659 120.503 118.700 0.240 0.000 2.405 297 N HA -0.006 4.737 4.740 0.004 0.000 0.260 297 N C 0.150 175.564 175.510 -0.161 0.000 1.152 297 N CA 0.301 53.239 53.050 -0.186 0.000 0.948 297 N CB 0.770 39.195 38.487 -0.105 0.000 1.111 297 N HN -0.024 nan 8.380 nan 0.000 0.485 298 K N 3.397 123.629 120.400 -0.279 0.000 2.593 298 K HA 0.151 4.473 4.320 0.004 0.000 0.208 298 K C 0.845 177.361 176.600 -0.140 0.000 1.051 298 K CA -0.183 56.028 56.287 -0.126 0.000 1.111 298 K CB 0.404 32.869 32.500 -0.057 0.000 0.849 298 K HN 0.520 nan 8.250 nan 0.000 0.479 299 K N 0.623 120.896 120.400 -0.212 0.000 2.211 299 K HA -0.073 4.249 4.320 0.004 0.000 0.204 299 K C 1.472 178.027 176.600 -0.074 0.000 1.047 299 K CA 1.366 57.557 56.287 -0.159 0.000 0.935 299 K CB 0.050 32.446 32.500 -0.173 0.000 0.728 299 K HN 0.096 nan 8.250 nan 0.000 0.452 300 A N 0.695 123.488 122.820 -0.046 0.000 2.302 300 A HA -0.002 4.320 4.320 0.004 0.000 0.219 300 A C 1.536 179.130 177.584 0.015 0.000 1.243 300 A CA 0.228 52.257 52.037 -0.013 0.000 0.856 300 A CB -0.064 18.933 19.000 -0.005 0.000 0.893 300 A HN 0.139 nan 8.150 nan 0.000 0.491 301 E N 1.708 121.926 120.200 0.031 0.000 2.204 301 E HA -0.224 4.128 4.350 0.004 0.000 0.195 301 E C 1.898 178.545 176.600 0.077 0.000 0.990 301 E CA 1.711 58.165 56.400 0.089 0.000 0.821 301 E CB -0.293 29.487 29.700 0.133 0.000 0.750 301 E HN 0.772 nan 8.360 nan 0.000 0.477 302 K N -0.262 120.161 120.400 0.038 0.000 2.209 302 K HA -0.137 4.185 4.320 0.004 0.000 0.204 302 K C 2.237 178.845 176.600 0.013 0.000 1.048 302 K CA 1.784 58.085 56.287 0.025 0.000 0.940 302 K CB -0.419 32.086 32.500 0.008 0.000 0.729 302 K HN 0.078 nan 8.250 nan 0.000 0.451 303 K N 2.115 122.522 120.400 0.012 0.000 2.103 303 K HA -0.101 4.221 4.320 0.004 0.000 0.207 303 K C 2.101 178.697 176.600 -0.006 0.000 1.048 303 K CA 1.761 58.048 56.287 0.001 0.000 0.930 303 K CB -0.645 31.857 32.500 0.003 0.000 0.716 303 K HN 0.446 nan 8.250 nan 0.000 0.444 304 R N -0.603 119.906 120.500 0.014 0.000 2.112 304 R HA 0.261 4.603 4.340 0.004 0.000 0.216 304 R C 2.553 178.860 176.300 0.012 0.000 1.080 304 R CA 0.816 56.920 56.100 0.007 0.000 0.996 304 R CB -0.302 30.008 30.300 0.018 0.000 0.902 304 R HN 0.323 nan 8.270 nan 0.000 0.449 305 L N 0.723 121.972 121.223 0.045 0.000 2.127 305 L HA -0.212 4.130 4.340 0.004 0.000 0.211 305 L C 2.110 178.884 176.870 -0.161 0.000 1.089 305 L CA 0.776 55.584 54.840 -0.054 0.000 0.757 305 L CB -0.356 41.725 42.059 0.038 0.000 0.899 305 L HN 0.144 nan 8.230 nan 0.000 0.434 306 L N -0.820 120.350 121.223 -0.087 0.000 2.046 306 L HA -0.170 4.172 4.340 0.004 0.000 0.208 306 L C 2.432 179.220 176.870 -0.136 0.000 1.077 306 L CA 1.485 56.273 54.840 -0.088 0.000 0.747 306 L CB -0.822 41.210 42.059 -0.045 0.000 0.896 306 L HN 0.001 nan 8.230 nan 0.000 0.432 307 V N -0.562 119.269 119.914 -0.139 0.000 2.358 307 V HA -0.235 3.887 4.120 0.004 0.000 0.246 307 V C 2.696 178.642 176.094 -0.247 0.000 1.047 307 V CA 1.403 63.612 62.300 -0.152 0.000 1.035 307 V CB -1.047 30.699 31.823 -0.129 0.000 0.658 307 V HN 0.480 nan 8.190 nan 0.000 0.452 308 A N -0.367 122.225 122.820 -0.380 0.000 1.908 308 A HA -0.283 4.039 4.320 0.004 0.000 0.218 308 A C 2.360 179.373 177.584 -0.951 0.000 1.181 308 A CA 2.231 53.829 52.037 -0.731 0.000 0.627 308 A CB -0.521 17.726 19.000 -1.256 0.000 0.818 308 A HN 0.477 nan 8.150 nan 0.000 0.445 309 K N -0.796 119.110 120.400 -0.823 0.000 2.147 309 K HA -0.141 4.182 4.320 0.004 0.000 0.205 309 K C 2.117 178.618 176.600 -0.164 0.000 1.049 309 K CA 1.598 57.619 56.287 -0.443 0.000 0.936 309 K CB -0.229 32.192 32.500 -0.131 0.000 0.722 309 K HN 0.647 nan 8.250 nan 0.000 0.446 310 M N 0.332 119.835 119.600 -0.162 0.000 2.099 310 M HA -0.123 4.359 4.480 0.004 0.000 0.262 310 M C 1.673 177.940 176.300 -0.055 0.000 1.067 310 M CA 1.613 56.866 55.300 -0.077 0.000 1.124 310 M CB -0.022 32.535 32.600 -0.071 0.000 1.353 310 M HN 0.067 nan 8.290 nan 0.000 0.410 311 I N -0.267 120.250 120.570 -0.088 0.000 2.584 311 I HA -0.077 4.095 4.170 0.004 0.000 0.255 311 I C 0.344 176.476 176.117 0.024 0.000 1.145 311 I CA 0.663 61.939 61.300 -0.041 0.000 1.462 311 I CB -0.227 37.731 38.000 -0.070 0.000 1.102 311 I HN 0.312 nan 8.210 nan 0.000 0.433 312 D N 0.615 121.055 120.400 0.067 0.000 2.460 312 D HA 0.184 4.826 4.640 0.004 0.000 0.268 312 D C 0.794 177.271 176.300 0.295 0.000 1.153 312 D CA -0.306 53.840 54.000 0.244 0.000 0.929 312 D CB 0.688 41.775 40.800 0.479 0.000 1.015 312 D HN -0.153 nan 8.370 nan 0.000 0.502 313 L N 2.352 123.664 121.223 0.148 0.000 2.353 313 L HA -0.036 4.306 4.340 0.004 0.000 0.220 313 L C 2.022 178.923 176.870 0.052 0.000 1.133 313 L CA 1.282 56.186 54.840 0.108 0.000 0.798 313 L CB -0.504 41.586 42.059 0.052 0.000 0.922 313 L HN 0.386 nan 8.230 nan 0.000 0.445 314 K N -1.168 119.222 120.400 -0.016 0.000 2.360 314 K HA -0.097 4.225 4.320 0.004 0.000 0.201 314 K C 0.370 176.606 176.600 -0.606 0.000 1.046 314 K CA 0.965 57.076 56.287 -0.293 0.000 0.945 314 K CB -0.114 32.165 32.500 -0.369 0.000 0.750 314 K HN 0.479 nan 8.250 nan 0.000 0.464 315 H N -1.426 117.685 119.070 0.069 0.000 2.637 315 H HA 0.135 4.693 4.556 0.004 0.000 0.245 315 H C 0.701 175.963 175.328 -0.109 0.000 1.190 315 H CA -0.279 55.666 56.048 -0.173 0.000 0.934 315 H CB 0.742 30.177 29.762 -0.546 0.000 1.950 315 H HN 0.019 nan 8.280 nan 0.000 0.614 316 T N -0.150 114.526 114.554 0.203 0.000 2.624 316 T HA -0.307 4.045 4.350 0.004 0.000 0.268 316 T C 1.878 176.673 174.700 0.158 0.000 1.041 316 T CA 2.014 64.273 62.100 0.266 0.000 1.159 316 T CB 0.085 69.040 68.868 0.145 0.000 0.863 316 T HN 0.565 nan 8.240 nan 0.000 0.434 317 E N 0.777 121.007 120.200 0.050 0.000 2.110 317 E HA -0.175 4.177 4.350 0.004 0.000 0.193 317 E C 2.245 178.834 176.600 -0.018 0.000 0.988 317 E CA 1.079 57.492 56.400 0.023 0.000 0.804 317 E CB -0.021 29.676 29.700 -0.005 0.000 0.745 317 E HN 0.589 nan 8.360 nan 0.000 0.458 318 E N -0.561 119.563 120.200 -0.128 0.000 2.106 318 E HA -0.177 4.175 4.350 0.004 0.000 0.192 318 E C 1.732 178.214 176.600 -0.196 0.000 0.984 318 E CA 1.121 57.369 56.400 -0.253 0.000 0.806 318 E CB -0.131 29.286 29.700 -0.472 0.000 0.750 318 E HN 0.465 nan 8.360 nan 0.000 0.458 319 W N 0.744 122.018 121.300 -0.044 0.000 2.381 319 W HA -0.107 4.555 4.660 0.004 0.000 0.301 319 W C 2.577 179.070 176.519 -0.044 0.000 1.205 319 W CA 0.505 57.808 57.345 -0.070 0.000 1.285 319 W CB -0.167 29.269 29.460 -0.040 0.000 1.133 319 W HN 0.069 nan 8.180 nan 0.000 0.521 320 A N 0.541 123.486 122.820 0.208 0.000 1.933 320 A HA -0.214 4.108 4.320 0.004 0.000 0.218 320 A C 1.640 179.281 177.584 0.096 0.000 1.175 320 A CA 2.100 54.212 52.037 0.124 0.000 0.628 320 A CB -0.808 18.252 19.000 0.100 0.000 0.814 320 A HN 0.159 nan 8.150 nan 0.000 0.444 321 D N 0.162 120.618 120.400 0.094 0.000 2.117 321 D HA -0.052 4.590 4.640 0.004 0.000 0.197 321 D C 2.236 178.587 176.300 0.086 0.000 0.987 321 D CA 1.543 55.621 54.000 0.130 0.000 0.829 321 D CB -0.464 40.384 40.800 0.081 0.000 0.961 321 D HN 0.425 nan 8.370 nan 0.000 0.460 322 A N 0.746 123.590 122.820 0.040 0.000 1.898 322 A HA -0.118 4.204 4.320 0.004 0.000 0.216 322 A C 2.384 179.991 177.584 0.039 0.000 1.181 322 A CA 0.793 52.844 52.037 0.023 0.000 0.620 322 A CB -0.678 18.325 19.000 0.005 0.000 0.819 322 A HN 0.179 nan 8.150 nan 0.000 0.442 323 I N -0.211 120.393 120.570 0.057 0.000 2.179 323 I HA -0.301 3.871 4.170 0.004 0.000 0.242 323 I C 2.987 179.106 176.117 0.004 0.000 1.088 323 I CA 1.131 62.452 61.300 0.035 0.000 1.357 323 I CB -0.369 37.656 38.000 0.041 0.000 1.051 323 I HN 0.361 nan 8.210 nan 0.000 0.409 324 A N 0.798 123.617 122.820 -0.002 0.000 1.902 324 A HA -0.203 4.119 4.320 0.004 0.000 0.217 324 A C 2.410 179.961 177.584 -0.055 0.000 1.181 324 A CA 1.527 53.530 52.037 -0.057 0.000 0.623 324 A CB -0.535 18.392 19.000 -0.120 0.000 0.818 324 A HN 0.319 nan 8.150 nan 0.000 0.443 325 R N -0.711 119.785 120.500 -0.005 0.000 2.062 325 R HA -0.092 4.251 4.340 0.004 0.000 0.231 325 R C 2.575 178.863 176.300 -0.021 0.000 1.136 325 R CA 1.962 58.065 56.100 0.005 0.000 0.948 325 R CB -0.865 29.460 30.300 0.041 0.000 0.845 325 R HN 0.743 nan 8.270 nan 0.000 0.430 326 T N -1.019 113.520 114.554 -0.024 0.000 2.788 326 T HA -0.147 4.205 4.350 0.004 0.000 0.268 326 T C 1.556 176.211 174.700 -0.074 0.000 1.044 326 T CA 1.600 63.668 62.100 -0.055 0.000 1.139 326 T CB -0.237 68.614 68.868 -0.029 0.000 0.867 326 T HN 0.042 nan 8.240 nan 0.000 0.454 327 D N 0.946 121.315 120.400 -0.051 0.000 2.347 327 D HA 0.066 4.708 4.640 0.004 0.000 0.213 327 D C 0.674 176.941 176.300 -0.056 0.000 0.985 327 D CA 0.642 54.611 54.000 -0.053 0.000 0.879 327 D CB -0.415 40.362 40.800 -0.038 0.000 0.919 327 D HN 0.372 nan 8.370 nan 0.000 0.526 328 S N -0.843 114.823 115.700 -0.056 0.000 3.791 328 S HA -0.182 4.290 4.470 0.004 0.000 0.393 328 S C 0.919 175.481 174.600 -0.063 0.000 0.936 328 S CA 0.895 59.064 58.200 -0.051 0.000 1.234 328 S CB -1.808 61.370 63.200 -0.036 0.000 0.891 328 S HN 0.458 nan 8.310 nan 0.000 0.519 329 T N -1.694 112.806 114.554 -0.090 0.000 3.069 329 T HA 0.515 4.867 4.350 0.004 0.000 0.252 329 T C 0.678 175.280 174.700 -0.163 0.000 1.053 329 T CA 0.450 62.486 62.100 -0.107 0.000 0.964 329 T CB 0.370 69.174 68.868 -0.106 0.000 1.005 329 T HN 1.461 nan 8.240 nan 0.000 0.532 330 V N -2.712 117.096 119.914 -0.178 0.000 3.206 330 V HA 0.956 5.079 4.120 0.004 0.000 0.305 330 V C -0.182 175.861 176.094 -0.085 0.000 1.257 330 V CA -1.716 60.445 62.300 -0.232 0.000 1.057 330 V CB 1.069 32.542 31.823 -0.584 0.000 1.075 330 V HN 0.302 nan 8.190 nan 0.000 0.443 331 A N 0.543 123.353 122.820 -0.017 0.000 2.406 331 A HA 0.729 5.051 4.320 0.004 0.000 0.243 331 A C 1.634 179.265 177.584 0.078 0.000 1.082 331 A CA 0.287 52.350 52.037 0.044 0.000 0.786 331 A CB 0.363 19.403 19.000 0.067 0.000 1.029 331 A HN 2.311 nan 8.150 nan 0.000 0.495 332 A N 1.118 123.979 122.820 0.069 0.000 2.024 332 A HA 0.088 4.410 4.320 0.004 0.000 0.220 332 A C 1.831 179.457 177.584 0.071 0.000 1.164 332 A CA 2.008 54.088 52.037 0.072 0.000 0.643 332 A CB -0.767 18.280 19.000 0.079 0.000 0.806 332 A HN 1.507 nan 8.150 nan 0.000 0.451 333 G N -2.616 106.227 108.800 0.073 0.000 3.284 333 G HA2 0.243 4.205 3.960 0.004 0.000 0.236 333 G HA3 0.243 4.205 3.960 0.004 0.000 0.236 333 G C 0.182 175.105 174.900 0.038 0.000 1.158 333 G CA -0.334 44.788 45.100 0.037 0.000 0.774 333 G HN 0.416 nan 8.290 nan 0.000 0.545 334 Y N 1.969 122.249 120.300 -0.032 0.000 2.729 334 Y HA 0.070 4.622 4.550 0.004 0.000 0.331 334 Y C 1.351 177.218 175.900 -0.055 0.000 1.208 334 Y CA 0.228 58.305 58.100 -0.037 0.000 1.521 334 Y CB 0.189 38.631 38.460 -0.030 0.000 1.233 334 Y HN 0.306 nan 8.280 nan 0.000 0.539 335 K N 3.851 123.855 120.400 -0.660 0.000 3.193 335 K HA -0.219 4.103 4.320 0.004 0.000 0.294 335 K C -0.578 175.855 176.600 -0.277 0.000 1.185 335 K CA 0.541 56.514 56.287 -0.523 0.000 0.866 335 K CB -1.076 31.036 32.500 -0.646 0.000 1.227 335 K HN 0.456 nan 8.250 nan 0.000 0.467 336 I N 2.432 122.881 120.570 -0.202 0.000 2.396 336 I HA 0.065 4.237 4.170 0.004 0.000 0.289 336 I C 0.915 176.928 176.117 -0.173 0.000 1.056 336 I CA 0.352 61.549 61.300 -0.173 0.000 1.365 336 I CB 0.846 38.763 38.000 -0.138 0.000 1.407 336 I HN 0.008 nan 8.210 nan 0.000 0.509 337 E N 7.840 127.935 120.200 -0.174 0.000 2.248 337 E HA 0.414 4.766 4.350 0.004 0.000 0.272 337 E C -2.247 174.265 176.600 -0.147 0.000 1.008 337 E CA -2.239 54.071 56.400 -0.150 0.000 0.856 337 E CB 0.616 30.236 29.700 -0.132 0.000 1.120 337 E HN 0.232 nan 8.360 nan 0.000 0.397 338 P HA -0.021 nan 4.420 nan 0.000 0.261 338 P C -1.075 176.136 177.300 -0.148 0.000 1.183 338 P CA 0.772 63.739 63.100 -0.223 0.000 0.761 338 P CB -0.044 31.513 31.700 -0.238 0.000 0.785 339 Y N 2.859 122.950 120.300 -0.349 0.000 2.581 339 Y HA 0.596 5.148 4.550 0.004 0.000 0.337 339 Y C -1.401 174.365 175.900 -0.224 0.000 1.108 339 Y CA -0.961 56.981 58.100 -0.263 0.000 1.033 339 Y CB 1.896 40.214 38.460 -0.236 0.000 1.318 339 Y HN 0.458 nan 8.280 nan 0.000 0.459 340 H N 2.798 121.235 119.070 -1.054 0.000 3.029 340 H HA 0.478 5.037 4.556 0.004 0.000 0.358 340 H C -2.215 172.580 175.328 -0.889 0.000 1.129 340 H CA -0.521 55.085 56.048 -0.736 0.000 1.230 340 H CB 1.244 30.764 29.762 -0.402 0.000 1.827 340 H HN 0.777 nan 8.280 nan 0.000 0.530 341 H N 2.635 121.101 119.070 -1.006 0.000 3.042 341 H HA 0.278 4.837 4.556 0.004 0.000 0.345 341 H C -1.524 173.399 175.328 -0.674 0.000 1.052 341 H CA -0.699 54.909 56.048 -0.734 0.000 1.311 341 H CB 1.596 30.945 29.762 -0.688 0.000 1.810 341 H HN 0.615 nan 8.280 nan 0.000 0.505 342 Q N 4.918 124.238 119.800 -0.800 0.000 2.340 342 Q HA 0.309 4.652 4.340 0.004 0.000 0.259 342 Q C -1.476 174.110 176.000 -0.690 0.000 0.964 342 Q CA -0.413 55.074 55.803 -0.527 0.000 0.900 342 Q CB 0.185 28.843 28.738 -0.134 0.000 1.228 342 Q HN 0.503 nan 8.270 nan 0.000 0.449 343 F N 5.190 124.860 119.950 -0.466 0.000 2.464 343 F HA 0.160 4.689 4.527 0.003 0.000 0.353 343 F C 0.523 176.238 175.800 -0.141 0.000 1.191 343 F CA -0.500 57.284 58.000 -0.360 0.000 1.147 343 F CB 0.067 39.007 39.000 -0.100 0.000 1.294 343 F HN 0.778 nan 8.300 nan 0.000 0.583 344 W N 1.578 122.927 121.300 0.081 0.000 2.392 344 W HA -0.108 4.554 4.660 0.003 0.000 0.279 344 W C 0.837 177.477 176.519 0.201 0.000 1.225 344 W CA 1.254 58.666 57.345 0.113 0.000 1.233 344 W CB -0.967 28.540 29.460 0.077 0.000 1.122 344 W HN 0.331 nan 8.180 nan 0.000 0.561 345 N N 0.194 118.800 118.700 -0.155 0.000 2.336 345 N HA 0.064 4.806 4.740 0.004 0.000 0.177 345 N C 2.071 177.709 175.510 0.214 0.000 1.018 345 N CA 1.082 54.150 53.050 0.030 0.000 0.878 345 N CB -0.623 37.639 38.487 -0.375 0.000 0.997 345 N HN 0.286 nan 8.380 nan 0.000 0.433 346 G N -0.010 108.861 108.800 0.119 0.000 2.920 346 G HA2 -0.082 3.880 3.960 0.004 0.000 0.208 346 G HA3 -0.082 3.880 3.960 0.004 0.000 0.208 346 G C -0.324 174.669 174.900 0.156 0.000 1.159 346 G CA -0.072 45.102 45.100 0.122 0.000 0.784 346 G HN 0.095 nan 8.290 nan 0.000 0.535 347 D N -1.572 118.950 120.400 0.204 0.000 2.697 347 D HA -0.192 4.450 4.640 0.004 0.000 0.235 347 D C -0.681 175.737 176.300 0.197 0.000 1.167 347 D CA 1.138 55.248 54.000 0.183 0.000 0.656 347 D CB -1.105 39.780 40.800 0.140 0.000 1.025 347 D HN 0.494 nan 8.370 nan 0.000 0.419 348 Y N -1.111 119.226 120.300 0.063 0.000 2.552 348 Y HA 0.520 5.072 4.550 0.004 0.000 0.337 348 Y C -1.799 174.192 175.900 0.151 0.000 1.094 348 Y CA -1.041 57.073 58.100 0.023 0.000 1.028 348 Y CB 1.658 40.056 38.460 -0.104 0.000 1.321 348 Y HN -0.106 nan 8.280 nan 0.000 0.456 349 V N 6.001 125.637 119.914 -0.464 0.000 2.709 349 V HA 0.584 4.706 4.120 0.004 0.000 0.308 349 V C -1.586 174.063 176.094 -0.742 0.000 1.062 349 V CA -0.322 61.653 62.300 -0.542 0.000 0.901 349 V CB 2.097 33.671 31.823 -0.415 0.000 1.003 349 V HN 0.921 nan 8.190 nan 0.000 0.425 350 Q N 3.654 123.077 119.800 -0.628 0.000 2.312 350 Q HA 0.539 4.882 4.340 0.004 0.000 0.263 350 Q C -1.631 174.127 176.000 -0.403 0.000 0.995 350 Q CA -0.624 54.956 55.803 -0.372 0.000 0.853 350 Q CB 2.173 30.876 28.738 -0.057 0.000 1.300 350 Q HN 0.855 nan 8.270 nan 0.000 0.448 351 H N 2.078 120.999 119.070 -0.248 0.000 3.078 351 H HA 0.433 4.992 4.556 0.004 0.000 0.319 351 H C -1.910 173.409 175.328 -0.015 0.000 0.995 351 H CA -0.436 55.526 56.048 -0.144 0.000 1.417 351 H CB 0.489 30.253 29.762 0.002 0.000 1.598 351 H HN 0.394 nan 8.280 nan 0.000 0.515 352 L N 4.918 125.951 121.223 -0.317 0.000 2.329 352 L HA 0.643 4.985 4.340 0.004 0.000 0.279 352 L C -0.345 176.202 176.870 -0.539 0.000 1.014 352 L CA -0.545 54.099 54.840 -0.326 0.000 0.814 352 L CB 1.328 43.304 42.059 -0.138 0.000 1.257 352 L HN 0.560 nan 8.230 nan 0.000 0.424 353 R N 2.485 122.611 120.500 -0.624 0.000 2.774 353 R HA 0.427 4.770 4.340 0.004 0.000 0.272 353 R C -2.068 174.025 176.300 -0.345 0.000 1.000 353 R CA -2.122 53.644 56.100 -0.556 0.000 0.906 353 R CB 1.149 30.965 30.300 -0.806 0.000 1.227 353 R HN 0.155 nan 8.270 nan 0.000 0.468 354 P HA -0.148 nan 4.420 nan 0.000 0.216 354 P C 0.719 177.993 177.300 -0.044 0.000 1.153 354 P CA 1.923 64.959 63.100 -0.106 0.000 0.858 354 P CB 0.300 31.958 31.700 -0.071 0.000 0.789 355 A N -2.843 119.981 122.820 0.008 0.000 2.208 355 A HA 0.149 4.471 4.320 0.004 0.000 0.209 355 A C 0.476 178.215 177.584 0.258 0.000 1.161 355 A CA 0.662 52.784 52.037 0.142 0.000 0.782 355 A CB -0.816 18.316 19.000 0.220 0.000 0.816 355 A HN 0.387 nan 8.150 nan 0.000 0.477 356 Y N -5.055 115.281 120.300 0.060 0.000 2.852 356 Y HA 0.616 5.168 4.550 0.004 0.000 0.350 356 Y C -0.977 174.992 175.900 0.115 0.000 1.272 356 Y CA -1.268 56.893 58.100 0.101 0.000 1.086 356 Y CB 0.150 38.698 38.460 0.148 0.000 1.408 356 Y HN -0.186 nan 8.280 nan 0.000 0.447 357 S N 1.244 117.139 115.700 0.324 0.000 2.571 357 S HA 0.652 5.124 4.470 0.004 0.000 0.284 357 S C -2.218 172.706 174.600 0.540 0.000 1.128 357 S CA -0.499 57.861 58.200 0.266 0.000 0.970 357 S CB 1.509 64.792 63.200 0.138 0.000 1.039 357 S HN 0.647 nan 8.310 nan 0.000 0.485 358 F N 4.066 124.293 119.950 0.461 0.000 2.610 358 F HA 0.509 5.039 4.527 0.004 0.000 0.355 358 F C -1.014 174.979 175.800 0.321 0.000 1.140 358 F CA -0.677 57.594 58.000 0.451 0.000 1.037 358 F CB 0.664 40.034 39.000 0.617 0.000 1.287 358 F HN 0.414 nan 8.300 nan 0.000 0.457 359 N N 4.470 123.287 118.700 0.194 0.000 2.362 359 N HA 0.599 5.341 4.740 0.004 0.000 0.298 359 N C -1.306 174.188 175.510 -0.026 0.000 1.048 359 N CA -0.510 52.580 53.050 0.066 0.000 0.858 359 N CB 2.689 41.191 38.487 0.025 0.000 1.218 359 N HN 0.211 nan 8.380 nan 0.000 0.488 360 V N 1.259 121.127 119.914 -0.076 0.000 2.540 360 V HA 0.465 4.587 4.120 0.004 0.000 0.302 360 V C 0.249 176.307 176.094 -0.061 0.000 1.035 360 V CA -0.886 61.289 62.300 -0.207 0.000 0.873 360 V CB 2.045 33.530 31.823 -0.564 0.000 0.992 360 V HN 0.557 nan 8.190 nan 0.000 0.428 361 R N 4.216 124.680 120.500 -0.059 0.000 2.346 361 R HA 0.828 5.170 4.340 0.004 0.000 0.311 361 R C -0.744 175.475 176.300 -0.136 0.000 0.983 361 R CA -0.330 55.776 56.100 0.010 0.000 0.880 361 R CB 1.202 31.487 30.300 -0.025 0.000 1.100 361 R HN 0.793 nan 8.270 nan 0.000 0.453 362 M N 2.431 121.951 119.600 -0.133 0.000 2.826 362 M HA 0.605 5.088 4.480 0.004 0.000 0.284 362 M C -1.287 174.885 176.300 -0.214 0.000 1.191 362 M CA -1.110 53.979 55.300 -0.351 0.000 0.745 362 M CB 2.077 34.559 32.600 -0.197 0.000 1.750 362 M HN 0.389 nan 8.290 nan 0.000 0.434 363 V N -0.330 119.471 119.914 -0.189 0.000 3.258 363 V HA 0.881 5.003 4.120 0.004 0.000 0.299 363 V C -1.692 174.546 176.094 0.240 0.000 1.376 363 V CA 0.028 62.355 62.300 0.045 0.000 1.063 363 V CB 2.519 34.360 31.823 0.030 0.000 1.103 363 V HN 1.086 nan 8.190 nan 0.000 0.451 364 S N 2.352 118.162 115.700 0.183 0.000 2.727 364 S HA 0.491 4.963 4.470 0.004 0.000 0.278 364 S C 0.177 174.835 174.600 0.098 0.000 1.186 364 S CA -0.288 58.026 58.200 0.190 0.000 0.836 364 S CB 1.642 64.945 63.200 0.171 0.000 1.186 364 S HN 0.724 nan 8.310 nan 0.000 0.499 365 K N 0.244 120.685 120.400 0.068 0.000 2.362 365 K HA 0.090 4.412 4.320 0.004 0.000 0.200 365 K C 1.678 178.238 176.600 -0.068 0.000 1.046 365 K CA 0.775 57.072 56.287 0.017 0.000 0.952 365 K CB -0.187 32.325 32.500 0.019 0.000 0.753 365 K HN 0.422 nan 8.250 nan 0.000 0.466 366 R N 0.385 120.811 120.500 -0.123 0.000 2.297 366 R HA 0.008 4.350 4.340 0.004 0.000 0.197 366 R C 0.776 176.901 176.300 -0.291 0.000 0.943 366 R CA 0.641 56.527 56.100 -0.358 0.000 1.038 366 R CB 0.325 30.303 30.300 -0.536 0.000 0.957 366 R HN 0.187 nan 8.270 nan 0.000 0.484 367 T N -2.081 112.422 114.554 -0.086 0.000 2.831 367 T HA 0.527 4.880 4.350 0.004 0.000 0.287 367 T C -0.475 174.231 174.700 0.011 0.000 1.070 367 T CA -1.148 60.946 62.100 -0.010 0.000 1.010 367 T CB 2.221 71.120 68.868 0.051 0.000 1.264 367 T HN -0.206 nan 8.240 nan 0.000 0.532 368 R N 0.491 121.007 120.500 0.027 0.000 2.711 368 R HA 0.538 4.880 4.340 0.004 0.000 0.284 368 R C -0.053 176.259 176.300 0.021 0.000 0.968 368 R CA -0.818 55.302 56.100 0.033 0.000 0.924 368 R CB 1.702 32.035 30.300 0.056 0.000 1.162 368 R HN 0.675 nan 8.270 nan 0.000 0.465 369 R N 0.210 120.710 120.500 -0.001 0.000 2.679 369 R HA 0.096 4.438 4.340 0.004 0.000 0.269 369 R C 0.442 176.734 176.300 -0.014 0.000 1.076 369 R CA -0.157 55.919 56.100 -0.040 0.000 1.160 369 R CB 0.448 30.678 30.300 -0.116 0.000 1.054 369 R HN 0.494 nan 8.270 nan 0.000 0.507 370 S N 1.250 116.939 115.700 -0.018 0.000 2.593 370 S HA -0.094 4.378 4.470 0.004 0.000 0.300 370 S C 0.134 174.735 174.600 0.001 0.000 1.267 370 S CA -0.190 58.017 58.200 0.013 0.000 1.065 370 S CB 0.119 63.336 63.200 0.029 0.000 0.807 370 S HN 0.532 nan 8.310 nan 0.000 0.499 371 E N 3.038 123.263 120.200 0.041 0.000 2.314 371 E HA 0.521 4.874 4.350 0.004 0.000 0.262 371 E C -0.521 176.033 176.600 -0.076 0.000 1.093 371 E CA -0.861 55.547 56.400 0.013 0.000 0.908 371 E CB 1.186 30.976 29.700 0.149 0.000 1.091 371 E HN 0.393 nan 8.360 nan 0.000 0.425 372 S N 0.459 116.039 115.700 -0.200 0.000 2.536 372 S HA 0.788 5.261 4.470 0.004 0.000 0.298 372 S C -0.805 173.440 174.600 -0.590 0.000 1.083 372 S CA 0.073 58.093 58.200 -0.300 0.000 0.995 372 S CB 1.431 64.460 63.200 -0.284 0.000 1.058 372 S HN 0.838 nan 8.310 nan 0.000 0.488 373 G N 2.342 110.748 108.800 -0.657 0.000 2.691 373 G HA2 0.419 4.381 3.960 0.004 0.000 0.298 373 G HA3 0.419 4.381 3.960 0.004 0.000 0.298 373 G C -0.901 173.700 174.900 -0.498 0.000 1.471 373 G CA -0.776 43.579 45.100 -1.242 0.000 0.912 373 G HN 0.736 nan 8.290 nan 0.000 0.553 374 N N 0.620 119.165 118.700 -0.257 0.000 2.735 374 N HA -0.177 4.565 4.740 0.004 0.000 0.248 374 N C 0.675 176.142 175.510 -0.072 0.000 1.083 374 N CA 1.545 54.590 53.050 -0.008 0.000 0.703 374 N CB -0.715 37.853 38.487 0.136 0.000 1.005 374 N HN 1.036 nan 8.380 nan 0.000 0.550 375 K N -1.861 118.450 120.400 -0.149 0.000 3.129 375 K HA -0.245 4.077 4.320 0.004 0.000 0.273 375 K C -0.565 175.930 176.600 -0.175 0.000 1.123 375 K CA 1.238 57.426 56.287 -0.166 0.000 0.800 375 K CB -0.940 31.480 32.500 -0.135 0.000 1.238 375 K HN 0.545 nan 8.250 nan 0.000 0.492 376 E N 0.594 120.693 120.200 -0.167 0.000 2.207 376 E HA 0.227 4.579 4.350 0.004 0.000 0.270 376 E C 0.033 176.528 176.600 -0.175 0.000 0.927 376 E CA -1.063 55.260 56.400 -0.128 0.000 0.799 376 E CB 1.150 30.812 29.700 -0.063 0.000 1.172 376 E HN 0.209 nan 8.360 nan 0.000 0.404 377 N N 1.687 120.283 118.700 -0.173 0.000 2.738 377 N HA -0.205 4.537 4.740 0.004 0.000 0.249 377 N C 0.021 175.332 175.510 -0.331 0.000 1.047 377 N CA 0.246 53.158 53.050 -0.231 0.000 0.707 377 N CB -1.121 37.295 38.487 -0.118 0.000 0.937 377 N HN 0.609 nan 8.380 nan 0.000 0.545 378 L N -0.650 120.340 121.223 -0.388 0.000 2.131 378 L HA -0.126 4.216 4.340 0.004 0.000 0.210 378 L C 1.727 178.327 176.870 -0.450 0.000 1.092 378 L CA 1.108 55.720 54.840 -0.380 0.000 0.759 378 L CB -0.192 41.651 42.059 -0.360 0.000 0.903 378 L HN 0.403 nan 8.230 nan 0.000 0.435 379 L N -0.880 119.916 121.223 -0.712 0.000 2.728 379 L HA 0.208 4.550 4.340 0.004 0.000 0.238 379 L C 1.569 178.106 176.870 -0.556 0.000 1.143 379 L CA -0.159 54.215 54.840 -0.777 0.000 0.937 379 L CB -0.075 41.204 42.059 -1.300 0.000 1.225 379 L HN 0.122 nan 8.230 nan 0.000 0.507 380 G N 0.147 108.701 108.800 -0.409 0.000 3.452 380 G HA2 -0.035 3.927 3.960 0.004 0.000 0.258 380 G HA3 -0.035 3.927 3.960 0.004 0.000 0.258 380 G C 1.268 176.121 174.900 -0.079 0.000 1.305 380 G CA -0.302 44.793 45.100 -0.008 0.000 1.514 380 G HN 0.230 nan 8.290 nan 0.000 0.593 381 R N -0.659 119.701 120.500 -0.232 0.000 2.152 381 R HA -0.077 4.265 4.340 0.004 0.000 0.232 381 R C 0.471 176.339 176.300 -0.720 0.000 1.117 381 R CA 1.092 56.881 56.100 -0.519 0.000 0.981 381 R CB 0.023 29.880 30.300 -0.738 0.000 0.870 381 R HN 0.516 nan 8.270 nan 0.000 0.451 382 Y N -0.992 119.359 120.300 0.086 0.000 2.660 382 Y HA 0.212 4.764 4.550 0.004 0.000 0.254 382 Y C 1.037 176.962 175.900 0.041 0.000 1.176 382 Y CA -0.435 57.702 58.100 0.062 0.000 1.195 382 Y CB 0.275 38.794 38.460 0.098 0.000 1.190 382 Y HN -0.060 nan 8.280 nan 0.000 0.535 383 L N -0.837 120.455 121.223 0.116 0.000 2.265 383 L HA -0.173 4.169 4.340 0.004 0.000 0.215 383 L C 1.575 178.494 176.870 0.081 0.000 1.117 383 L CA 1.376 56.292 54.840 0.127 0.000 0.782 383 L CB -0.119 42.044 42.059 0.173 0.000 0.914 383 L HN 0.151 nan 8.230 nan 0.000 0.441 384 S N -1.733 113.981 115.700 0.023 0.000 2.556 384 S HA 0.030 4.502 4.470 0.004 0.000 0.216 384 S C 0.406 174.938 174.600 -0.113 0.000 0.970 384 S CA -0.075 58.096 58.200 -0.047 0.000 0.912 384 S CB 0.042 63.199 63.200 -0.073 0.000 0.790 384 S HN 0.277 nan 8.310 nan 0.000 0.504 385 D N 2.322 122.745 120.400 0.038 0.000 3.085 385 D HA 0.331 4.973 4.640 0.004 0.000 0.243 385 D C 0.951 177.395 176.300 0.241 0.000 1.232 385 D CA 0.093 54.197 54.000 0.172 0.000 0.913 385 D CB -0.265 40.771 40.800 0.394 0.000 1.108 385 D HN 0.393 nan 8.370 nan 0.000 0.468 386 G N 0.665 109.479 108.800 0.025 0.000 2.248 386 G HA2 -0.147 3.815 3.960 0.004 0.000 0.252 386 G HA3 -0.147 3.815 3.960 0.004 0.000 0.252 386 G C 0.383 175.388 174.900 0.175 0.000 1.085 386 G CA -0.197 45.049 45.100 0.242 0.000 0.845 386 G HN 0.589 nan 8.290 nan 0.000 0.494 387 A N 0.866 123.714 122.820 0.046 0.000 2.404 387 A HA 0.695 5.018 4.320 0.004 0.000 0.273 387 A C 1.002 178.564 177.584 -0.036 0.000 1.144 387 A CA 0.854 52.939 52.037 0.081 0.000 0.806 387 A CB 0.175 19.275 19.000 0.168 0.000 1.080 387 A HN 1.785 nan 8.150 nan 0.000 0.509 388 T N 0.942 115.495 114.554 -0.003 0.000 2.781 388 T HA 0.376 4.728 4.350 0.004 0.000 0.305 388 T C -0.250 174.314 174.700 -0.226 0.000 1.001 388 T CA -0.688 61.290 62.100 -0.204 0.000 0.950 388 T CB 0.133 68.893 68.868 -0.180 0.000 0.955 388 T HN 0.618 nan 8.240 nan 0.000 0.471 389 N N 4.078 122.550 118.700 -0.380 0.000 2.406 389 N HA 0.341 5.083 4.740 0.004 0.000 0.251 389 N C -0.723 174.740 175.510 -0.077 0.000 1.069 389 N CA -0.676 52.159 53.050 -0.359 0.000 0.947 389 N CB 0.213 38.272 38.487 -0.713 0.000 1.111 389 N HN 0.675 nan 8.380 nan 0.000 0.497 390 I N 2.905 123.620 120.570 0.242 0.000 2.359 390 I HA 0.235 4.407 4.170 0.004 0.000 0.284 390 I C -0.362 175.943 176.117 0.314 0.000 1.018 390 I CA -0.594 60.820 61.300 0.191 0.000 1.173 390 I CB 1.190 39.274 38.000 0.140 0.000 1.326 390 I HN 0.428 nan 8.210 nan 0.000 0.462 391 Q N 5.071 125.038 119.800 0.278 0.000 2.340 391 Q HA 0.499 4.842 4.340 0.004 0.000 0.268 391 Q C -0.438 175.694 176.000 0.221 0.000 1.031 391 Q CA -0.660 55.277 55.803 0.224 0.000 0.804 391 Q CB 3.091 31.961 28.738 0.219 0.000 1.286 391 Q HN 0.550 nan 8.270 nan 0.000 0.448 392 L N 0.892 122.210 121.223 0.158 0.000 2.675 392 L HA 0.234 4.576 4.340 0.004 0.000 0.178 392 L C 1.807 178.742 176.870 0.107 0.000 1.135 392 L CA 0.734 55.666 54.840 0.152 0.000 0.855 392 L CB -0.159 41.970 42.059 0.116 0.000 1.235 392 L HN 0.448 nan 8.230 nan 0.000 0.499 393 R N -0.575 119.969 120.500 0.073 0.000 2.093 393 R HA 0.273 4.616 4.340 0.004 0.000 0.224 393 R C 1.323 177.678 176.300 0.091 0.000 1.101 393 R CA 1.077 57.214 56.100 0.062 0.000 0.979 393 R CB -0.059 30.256 30.300 0.025 0.000 0.877 393 R HN 0.511 nan 8.270 nan 0.000 0.441 394 G N -0.214 108.635 108.800 0.080 0.000 3.131 394 G HA2 -0.164 3.799 3.960 0.004 0.000 0.198 394 G HA3 -0.164 3.799 3.960 0.004 0.000 0.198 394 G C -1.816 173.024 174.900 -0.100 0.000 1.435 394 G CA -0.161 45.022 45.100 0.138 0.000 1.016 394 G HN 0.231 nan 8.290 nan 0.000 0.499 395 P HA 0.317 nan 4.420 nan 0.000 0.253 395 P C 0.554 177.805 177.300 -0.082 0.000 1.508 395 P CA 0.442 63.166 63.100 -0.628 0.000 0.883 395 P CB 0.507 31.695 31.700 -0.854 0.000 1.519 396 E N -0.317 119.824 120.200 -0.099 0.000 2.171 396 E HA -0.175 4.177 4.350 0.004 0.000 0.197 396 E C 0.458 176.841 176.600 -0.361 0.000 0.997 396 E CA 1.692 57.969 56.400 -0.206 0.000 0.810 396 E CB -0.633 28.795 29.700 -0.452 0.000 0.738 396 E HN 0.496 nan 8.360 nan 0.000 0.467 397 Y N -2.466 117.894 120.300 0.101 0.000 2.557 397 Y HA 0.183 4.735 4.550 0.003 0.000 0.247 397 Y C -0.196 175.663 175.900 -0.069 0.000 1.164 397 Y CA -0.990 57.023 58.100 -0.146 0.000 1.218 397 Y CB -0.170 38.255 38.460 -0.058 0.000 1.210 397 Y HN -0.061 nan 8.280 nan 0.000 0.529 398 Y N 3.360 123.754 120.300 0.157 0.000 2.804 398 Y HA -0.037 4.515 4.550 0.003 0.000 0.338 398 Y C 0.694 176.820 175.900 0.376 0.000 1.252 398 Y CA -0.027 58.194 58.100 0.202 0.000 1.576 398 Y CB -0.301 38.153 38.460 -0.010 0.000 1.223 398 Y HN 0.317 nan 8.280 nan 0.000 0.536 399 N N 3.838 122.397 118.700 -0.235 0.000 2.708 399 N HA -0.324 4.418 4.740 0.004 0.000 0.251 399 N C 0.956 176.450 175.510 -0.026 0.000 1.123 399 N CA 1.344 54.355 53.050 -0.065 0.000 0.739 399 N CB -1.445 36.928 38.487 -0.190 0.000 1.113 399 N HN 0.862 nan 8.380 nan 0.000 0.561 400 I N -0.412 119.950 120.570 -0.347 0.000 3.059 400 I HA -0.091 4.082 4.170 0.004 0.000 0.270 400 I C 1.748 177.265 176.117 -1.001 0.000 1.238 400 I CA 0.402 61.169 61.300 -0.889 0.000 1.478 400 I CB 0.124 37.197 38.000 -1.545 0.000 1.097 400 I HN 0.043 nan 8.210 nan 0.000 0.455 401 M N 1.393 120.420 119.600 -0.955 0.000 2.103 401 M HA -0.203 4.280 4.480 0.004 0.000 0.255 401 M C -0.655 175.456 176.300 -0.315 0.000 1.074 401 M CA 2.401 57.297 55.300 -0.673 0.000 1.090 401 M CB -2.018 30.425 32.600 -0.263 0.000 1.325 401 M HN 0.153 nan 8.290 nan 0.000 0.403 402 P HA -0.059 nan 4.420 nan 0.000 0.221 402 P C 1.263 178.536 177.300 -0.046 0.000 1.150 402 P CA 1.608 64.428 63.100 -0.468 0.000 0.800 402 P CB -0.229 30.828 31.700 -1.073 0.000 0.787 403 V N -6.836 113.001 119.914 -0.128 0.000 3.621 403 V HA 0.276 4.399 4.120 0.004 0.000 0.285 403 V C 0.683 176.796 176.094 0.031 0.000 1.346 403 V CA -0.636 61.657 62.300 -0.012 0.000 1.104 403 V CB -1.177 30.641 31.823 -0.009 0.000 0.913 403 V HN -0.171 nan 8.190 nan 0.000 0.432 404 W N 2.254 123.395 121.300 -0.265 0.000 2.158 404 W HA 0.330 4.992 4.660 0.004 0.000 0.339 404 W C 0.684 177.010 176.519 -0.323 0.000 1.294 404 W CA -0.637 56.412 57.345 -0.493 0.000 1.231 404 W CB 0.542 29.360 29.460 -1.071 0.000 1.143 404 W HN 0.338 nan 8.180 nan 0.000 0.571 405 E N 3.021 123.100 120.200 -0.201 0.000 2.046 405 E HA 0.074 4.426 4.350 0.004 0.000 0.279 405 E C 0.022 176.422 176.600 -0.333 0.000 0.989 405 E CA -0.471 55.838 56.400 -0.150 0.000 0.798 405 E CB 0.195 29.760 29.700 -0.226 0.000 1.086 405 E HN 0.466 nan 8.360 nan 0.000 0.399 406 W N 2.854 124.074 121.300 -0.134 0.000 2.721 406 W HA -0.053 4.609 4.660 0.004 0.000 0.245 406 W C 0.895 177.366 176.519 -0.080 0.000 1.276 406 W CA 0.494 57.746 57.345 -0.154 0.000 1.342 406 W CB 0.163 29.598 29.460 -0.041 0.000 1.135 406 W HN 0.600 nan 8.180 nan 0.000 0.654 407 D N -0.939 119.498 120.400 0.061 0.000 2.342 407 D HA 0.029 4.671 4.640 0.004 0.000 0.221 407 D C 0.609 176.773 176.300 -0.227 0.000 1.101 407 D CA 0.161 54.161 54.000 -0.001 0.000 0.837 407 D CB -0.472 40.359 40.800 0.051 0.000 0.938 407 D HN 0.033 nan 8.370 nan 0.000 0.508 408 K N 0.750 120.940 120.400 -0.351 0.000 2.972 408 K HA 0.184 4.506 4.320 0.004 0.000 0.209 408 K C -0.350 175.886 176.600 -0.607 0.000 1.128 408 K CA -0.686 55.326 56.287 -0.459 0.000 1.024 408 K CB 0.999 33.175 32.500 -0.541 0.000 0.754 408 K HN 0.042 nan 8.250 nan 0.000 0.454 409 I N 2.637 122.834 120.570 -0.622 0.000 2.775 409 I HA 0.016 4.188 4.170 0.004 0.000 0.290 409 I C -2.118 173.735 176.117 -0.441 0.000 1.203 409 I CA -2.533 58.259 61.300 -0.847 0.000 1.433 409 I CB -0.345 37.338 38.000 -0.527 0.000 1.354 409 I HN -0.088 nan 8.210 nan 0.000 0.579 410 P HA 0.054 nan 4.420 nan 0.000 0.260 410 P C 0.863 178.214 177.300 0.085 0.000 1.172 410 P CA 1.083 64.159 63.100 -0.039 0.000 0.760 410 P CB 0.393 32.163 31.700 0.115 0.000 0.773 411 G N 2.792 111.693 108.800 0.167 0.000 2.225 411 G HA2 -0.269 3.693 3.960 0.004 0.000 0.254 411 G HA3 -0.269 3.693 3.960 0.004 0.000 0.254 411 G C 0.299 175.408 174.900 0.349 0.000 0.988 411 G CA 0.243 45.553 45.100 0.350 0.000 0.625 411 G HN 0.675 nan 8.290 nan 0.000 0.527 412 I N -0.397 120.287 120.570 0.190 0.000 2.713 412 I HA 0.781 4.953 4.170 0.004 0.000 0.300 412 I C 0.047 176.243 176.117 0.131 0.000 1.009 412 I CA -0.564 60.858 61.300 0.203 0.000 1.305 412 I CB 1.619 39.699 38.000 0.134 0.000 1.430 412 I HN -0.026 nan 8.210 nan 0.000 0.546 413 T N 3.806 118.465 114.554 0.175 0.000 2.824 413 T HA 0.552 4.904 4.350 0.004 0.000 0.280 413 T C -0.380 174.339 174.700 0.032 0.000 0.995 413 T CA -0.458 61.719 62.100 0.128 0.000 1.009 413 T CB 1.204 70.194 68.868 0.203 0.000 0.955 413 T HN 0.778 nan 8.240 nan 0.000 0.452 414 S N 1.565 117.225 115.700 -0.068 0.000 2.611 414 S HA 0.453 4.925 4.470 0.004 0.000 0.268 414 S C -1.327 173.123 174.600 -0.249 0.000 1.156 414 S CA -0.961 57.100 58.200 -0.231 0.000 0.817 414 S CB 1.129 64.071 63.200 -0.430 0.000 1.122 414 S HN 0.614 nan 8.310 nan 0.000 0.466 415 R N 1.584 121.868 120.500 -0.359 0.000 2.438 415 R HA 0.213 4.555 4.340 0.004 0.000 0.287 415 R C -0.873 175.064 176.300 -0.604 0.000 1.077 415 R CA -0.382 55.429 56.100 -0.483 0.000 1.034 415 R CB 0.313 30.186 30.300 -0.711 0.000 0.993 415 R HN 0.514 nan 8.270 nan 0.000 0.459 416 D N 3.403 123.527 120.400 -0.460 0.000 2.468 416 D HA 0.072 4.714 4.640 0.004 0.000 0.218 416 D C -0.714 175.397 176.300 -0.315 0.000 1.155 416 D CA -0.316 53.478 54.000 -0.343 0.000 0.924 416 D CB -0.015 40.636 40.800 -0.248 0.000 1.029 416 D HN 0.245 nan 8.370 nan 0.000 0.515 417 Y N 1.959 122.217 120.300 -0.070 0.000 2.326 417 Y HA 0.037 4.589 4.550 0.004 0.000 0.333 417 Y C 1.401 177.282 175.900 -0.033 0.000 1.240 417 Y CA -0.822 57.262 58.100 -0.028 0.000 1.365 417 Y CB 0.749 39.217 38.460 0.013 0.000 1.289 417 Y HN 0.229 nan 8.280 nan 0.000 0.548 418 L N 1.374 122.681 121.223 0.140 0.000 1.989 418 L HA -0.086 4.257 4.340 0.004 0.000 0.211 418 L C 0.896 177.811 176.870 0.074 0.000 1.071 418 L CA 2.016 56.898 54.840 0.070 0.000 0.749 418 L CB -0.772 41.322 42.059 0.058 0.000 0.890 418 L HN 0.836 nan 8.230 nan 0.000 0.431 419 T N -2.864 111.749 114.554 0.097 0.000 2.908 419 T HA 0.346 4.698 4.350 0.004 0.000 0.290 419 T C -0.515 174.242 174.700 0.094 0.000 1.034 419 T CA -1.024 61.123 62.100 0.079 0.000 1.010 419 T CB 1.247 70.145 68.868 0.049 0.000 1.068 419 T HN -0.011 nan 8.240 nan 0.000 0.481 420 D N 1.531 121.990 120.400 0.099 0.000 2.488 420 D HA 0.071 4.713 4.640 0.004 0.000 0.238 420 D C 0.303 176.574 176.300 -0.048 0.000 1.138 420 D CA 0.238 54.291 54.000 0.088 0.000 0.873 420 D CB 0.733 41.626 40.800 0.155 0.000 1.183 420 D HN 0.471 nan 8.370 nan 0.000 0.458 421 R N 3.476 123.884 120.500 -0.153 0.000 2.234 421 R HA 0.236 4.578 4.340 0.004 0.000 0.324 421 R C -2.231 173.951 176.300 -0.197 0.000 1.054 421 R CA -1.278 54.650 56.100 -0.287 0.000 0.912 421 R CB 0.828 30.753 30.300 -0.625 0.000 1.030 421 R HN 0.245 nan 8.270 nan 0.000 0.455 422 P HA 0.079 nan 4.420 nan 0.000 0.276 422 P C -0.551 176.635 177.300 -0.190 0.000 1.252 422 P CA -0.391 62.590 63.100 -0.199 0.000 0.802 422 P CB 0.950 32.547 31.700 -0.173 0.000 1.035 423 L N 1.038 122.138 121.223 -0.205 0.000 2.417 423 L HA 0.161 4.503 4.340 0.004 0.000 0.268 423 L C 1.828 178.613 176.870 -0.142 0.000 1.158 423 L CA 0.363 55.099 54.840 -0.172 0.000 0.819 423 L CB 0.621 42.565 42.059 -0.193 0.000 1.112 423 L HN 0.569 nan 8.230 nan 0.000 0.458 424 T N -2.112 112.380 114.554 -0.103 0.000 3.019 424 T HA 0.164 4.516 4.350 0.004 0.000 0.247 424 T C 0.700 175.351 174.700 -0.082 0.000 0.992 424 T CA -0.329 61.718 62.100 -0.087 0.000 1.036 424 T CB 0.185 69.017 68.868 -0.060 0.000 1.063 424 T HN 0.280 nan 8.240 nan 0.000 0.476 425 K N 1.645 122.007 120.400 -0.063 0.000 2.270 425 K HA 0.447 4.769 4.320 0.004 0.000 0.276 425 K C -0.805 175.725 176.600 -0.116 0.000 1.023 425 K CA -0.552 55.704 56.287 -0.052 0.000 0.955 425 K CB 0.721 33.220 32.500 -0.002 0.000 0.975 425 K HN 0.127 nan 8.250 nan 0.000 0.471 426 L N 1.975 123.118 121.223 -0.135 0.000 2.331 426 L HA 0.247 4.589 4.340 0.004 0.000 0.275 426 L C 0.066 176.832 176.870 -0.173 0.000 1.022 426 L CA -0.249 54.388 54.840 -0.339 0.000 0.812 426 L CB 0.531 42.308 42.059 -0.471 0.000 1.257 426 L HN 0.902 nan 8.230 nan 0.000 0.435 427 W N 1.766 123.070 121.300 0.008 0.000 3.160 427 W HA -0.083 4.580 4.660 0.004 0.000 0.299 427 W C 0.962 177.507 176.519 0.044 0.000 1.141 427 W CA 0.615 57.968 57.345 0.015 0.000 0.612 427 W CB -1.766 27.641 29.460 -0.088 0.000 2.186 427 W HN 1.003 nan 8.180 nan 0.000 1.364 428 G N 0.787 109.674 108.800 0.145 0.000 3.445 428 G HA2 -0.015 3.947 3.960 0.004 0.000 0.686 428 G HA3 -0.015 3.947 3.960 0.004 0.000 0.686 428 G C -0.611 174.338 174.900 0.080 0.000 1.113 428 G CA -0.474 44.694 45.100 0.112 0.000 0.974 428 G HN 0.442 nan 8.290 nan 0.000 0.492 429 E N 1.936 122.164 120.200 0.047 0.000 2.259 429 E HA 0.404 4.756 4.350 0.004 0.000 0.281 429 E C 0.721 177.350 176.600 0.049 0.000 1.027 429 E CA -0.618 55.815 56.400 0.053 0.000 0.838 429 E CB 0.687 30.426 29.700 0.066 0.000 1.066 429 E HN 0.645 nan 8.360 nan 0.000 0.401 430 Q N 2.878 122.711 119.800 0.054 0.000 2.361 430 Q HA 0.133 4.475 4.340 0.004 0.000 0.276 430 Q C 0.060 176.100 176.000 0.066 0.000 1.022 430 Q CA 0.046 55.876 55.803 0.045 0.000 0.898 430 Q CB 0.691 29.450 28.738 0.034 0.000 1.246 430 Q HN 0.725 nan 8.270 nan 0.000 0.410 431 G N 1.287 110.125 108.800 0.063 0.000 2.636 431 G HA2 0.089 4.051 3.960 0.004 0.000 0.246 431 G HA3 0.089 4.051 3.960 0.004 0.000 0.246 431 G C 0.613 175.586 174.900 0.123 0.000 1.216 431 G CA 0.098 45.260 45.100 0.103 0.000 0.854 431 G HN 0.797 nan 8.290 nan 0.000 0.572 432 S N -0.685 115.113 115.700 0.164 0.000 2.502 432 S HA 0.053 4.525 4.470 0.004 0.000 0.215 432 S C 0.761 175.436 174.600 0.125 0.000 1.009 432 S CA -0.093 58.194 58.200 0.146 0.000 0.908 432 S CB -0.110 63.199 63.200 0.181 0.000 0.801 432 S HN 0.750 nan 8.310 nan 0.000 0.505 433 N N 1.354 120.143 118.700 0.149 0.000 2.443 433 N HA 0.271 5.013 4.740 0.004 0.000 0.295 433 N C -0.716 174.891 175.510 0.161 0.000 1.076 433 N CA -0.447 52.690 53.050 0.145 0.000 0.919 433 N CB 1.397 39.969 38.487 0.142 0.000 1.176 433 N HN -0.086 nan 8.380 nan 0.000 0.487 434 D N 0.105 120.600 120.400 0.159 0.000 2.249 434 D HA -0.007 4.635 4.640 0.004 0.000 0.205 434 D C -0.393 176.023 176.300 0.193 0.000 0.962 434 D CA 0.723 54.810 54.000 0.145 0.000 0.860 434 D CB 0.152 41.026 40.800 0.124 0.000 0.955 434 D HN 0.404 nan 8.370 nan 0.000 0.505 435 F N 1.381 121.411 119.950 0.133 0.000 2.390 435 F HA 0.438 4.968 4.527 0.004 0.000 0.361 435 F C -0.264 175.684 175.800 0.247 0.000 1.124 435 F CA -0.572 57.537 58.000 0.181 0.000 1.149 435 F CB 0.606 39.741 39.000 0.225 0.000 1.160 435 F HN -0.200 nan 8.300 nan 0.000 0.501 436 A N 3.958 126.915 122.820 0.227 0.000 2.547 436 A HA 0.730 5.052 4.320 0.004 0.000 0.298 436 A C -0.550 177.121 177.584 0.146 0.000 1.062 436 A CA 0.060 52.319 52.037 0.369 0.000 0.748 436 A CB 0.631 19.899 19.000 0.447 0.000 1.288 436 A HN 1.446 nan 8.150 nan 0.000 0.396 437 G N -0.274 108.640 108.800 0.190 0.000 2.344 437 G HA2 0.813 4.775 3.960 0.004 0.000 0.282 437 G HA3 0.813 4.775 3.960 0.004 0.000 0.282 437 G C -0.191 174.796 174.900 0.146 0.000 1.281 437 G CA 0.487 45.659 45.100 0.121 0.000 0.877 437 G HN 2.544 nan 8.290 nan 0.000 0.494 438 G N -2.199 106.665 108.800 0.107 0.000 2.466 438 G HA2 0.651 4.613 3.960 0.004 0.000 0.291 438 G HA3 0.651 4.613 3.960 0.004 0.000 0.291 438 G C -1.785 173.172 174.900 0.094 0.000 1.460 438 G CA 0.383 45.552 45.100 0.115 0.000 0.791 438 G HN 1.762 nan 8.290 nan 0.000 0.505 439 V N -0.198 119.769 119.914 0.089 0.000 2.547 439 V HA 0.891 5.013 4.120 0.004 0.000 0.299 439 V C -0.206 175.901 176.094 0.023 0.000 1.040 439 V CA 0.055 62.404 62.300 0.083 0.000 0.913 439 V CB 1.750 33.643 31.823 0.117 0.000 0.992 439 V HN 1.482 nan 8.190 nan 0.000 0.449 440 S N 3.007 118.710 115.700 0.005 0.000 2.543 440 S HA 0.430 4.903 4.470 0.004 0.000 0.271 440 S C -0.454 174.035 174.600 -0.185 0.000 1.148 440 S CA -0.114 58.038 58.200 -0.080 0.000 0.914 440 S CB 1.768 65.015 63.200 0.079 0.000 1.096 440 S HN 1.002 nan 8.310 nan 0.000 0.471 441 D N 2.369 122.518 120.400 -0.418 0.000 2.363 441 D HA 0.289 4.931 4.640 0.004 0.000 0.214 441 D C 1.304 177.434 176.300 -0.283 0.000 1.093 441 D CA 0.621 54.267 54.000 -0.590 0.000 0.837 441 D CB -0.008 39.969 40.800 -1.370 0.000 0.948 441 D HN 1.154 nan 8.370 nan 0.000 0.507 442 G N -0.731 107.935 108.800 -0.223 0.000 2.213 442 G HA2 -0.294 3.668 3.960 0.004 0.000 0.236 442 G HA3 -0.294 3.668 3.960 0.004 0.000 0.236 442 G C 0.803 175.505 174.900 -0.329 0.000 0.991 442 G CA 0.271 45.221 45.100 -0.250 0.000 0.629 442 G HN 0.378 nan 8.290 nan 0.000 0.517 443 V N -1.490 118.235 119.914 -0.314 0.000 3.229 443 V HA 0.425 4.548 4.120 0.004 0.000 0.239 443 V C 0.524 176.288 176.094 -0.550 0.000 1.390 443 V CA 0.828 62.879 62.300 -0.415 0.000 1.231 443 V CB 0.215 31.775 31.823 -0.439 0.000 1.025 443 V HN 0.286 nan 8.190 nan 0.000 0.461 444 Y N -0.139 119.943 120.300 -0.363 0.000 2.630 444 Y HA 0.862 5.415 4.550 0.004 0.000 0.337 444 Y C 0.561 175.943 175.900 -0.863 0.000 1.051 444 Y CA -0.174 57.635 58.100 -0.485 0.000 1.121 444 Y CB 2.088 40.337 38.460 -0.351 0.000 1.299 444 Y HN 0.169 nan 8.280 nan 0.000 0.498 445 G N -0.454 107.917 108.800 -0.715 0.000 2.313 445 G HA2 0.599 4.562 3.960 0.004 0.000 0.296 445 G HA3 0.599 4.562 3.960 0.004 0.000 0.296 445 G C -2.269 172.483 174.900 -0.246 0.000 1.356 445 G CA -0.199 44.549 45.100 -0.586 0.000 0.833 445 G HN 0.917 nan 8.290 nan 0.000 0.552 446 A N -0.602 122.194 122.820 -0.040 0.000 2.515 446 A HA 0.953 5.276 4.320 0.004 0.000 0.298 446 A C -0.375 177.262 177.584 0.088 0.000 1.059 446 A CA -0.114 51.920 52.037 -0.004 0.000 0.698 446 A CB 1.790 20.671 19.000 -0.198 0.000 1.289 446 A HN 1.593 nan 8.150 nan 0.000 0.404 447 S N -0.625 115.185 115.700 0.184 0.000 2.599 447 S HA 0.935 5.407 4.470 0.004 0.000 0.287 447 S C -0.414 174.399 174.600 0.356 0.000 1.105 447 S CA 0.025 58.410 58.200 0.309 0.000 0.899 447 S CB 1.935 65.392 63.200 0.428 0.000 1.100 447 S HN 1.953 nan 8.310 nan 0.000 0.482 448 A N 1.306 124.390 122.820 0.441 0.000 2.587 448 A HA 0.829 5.151 4.320 0.004 0.000 0.293 448 A C -2.243 175.775 177.584 0.724 0.000 1.087 448 A CA -0.565 51.761 52.037 0.482 0.000 0.692 448 A CB 1.477 20.689 19.000 0.353 0.000 1.291 448 A HN 0.877 nan 8.150 nan 0.000 0.407 449 Y N 0.672 121.278 120.300 0.511 0.000 2.362 449 Y HA 0.593 5.146 4.550 0.003 0.000 0.326 449 Y C -0.421 175.680 175.900 0.334 0.000 1.083 449 Y CA -0.712 57.680 58.100 0.487 0.000 1.073 449 Y CB 1.645 40.443 38.460 0.563 0.000 1.211 449 Y HN 1.093 nan 8.280 nan 0.000 0.433 450 A N 7.284 130.058 122.820 -0.077 0.000 2.774 450 A HA 0.480 4.802 4.320 0.004 0.000 0.326 450 A C -0.999 176.251 177.584 -0.557 0.000 1.478 450 A CA -0.580 51.289 52.037 -0.281 0.000 1.099 450 A CB -0.625 18.323 19.000 -0.086 0.000 1.148 450 A HN 0.778 nan 8.150 nan 0.000 0.519 451 L N 1.807 122.594 121.223 -0.726 0.000 2.453 451 L HA 0.435 4.778 4.340 0.004 0.000 0.272 451 L C -0.451 176.335 176.870 -0.141 0.000 1.182 451 L CA 0.795 55.327 54.840 -0.513 0.000 0.858 451 L CB 0.636 42.583 42.059 -0.186 0.000 1.120 451 L HN 0.556 nan 8.230 nan 0.000 0.474 452 D N 3.815 124.227 120.400 0.021 0.000 2.351 452 D HA 0.255 4.897 4.640 0.004 0.000 0.235 452 D C -2.073 174.377 176.300 0.249 0.000 1.331 452 D CA -0.115 53.939 54.000 0.090 0.000 0.959 452 D CB 0.092 40.922 40.800 0.050 0.000 1.432 452 D HN 0.438 nan 8.370 nan 0.000 0.544 453 Y N 1.625 121.984 120.300 0.098 0.000 2.521 453 Y HA 0.299 4.851 4.550 0.003 0.000 0.332 453 Y C -0.707 175.288 175.900 0.159 0.000 1.121 453 Y CA -0.836 57.352 58.100 0.146 0.000 1.037 453 Y CB 1.478 40.070 38.460 0.220 0.000 1.330 453 Y HN 0.114 nan 8.280 nan 0.000 0.452 454 D N 3.325 123.505 120.400 -0.366 0.000 2.686 454 D HA -0.199 4.443 4.640 0.004 0.000 0.235 454 D C 0.195 176.489 176.300 -0.009 0.000 1.160 454 D CA 1.856 55.759 54.000 -0.162 0.000 0.645 454 D CB -1.208 39.641 40.800 0.082 0.000 1.039 454 D HN 0.697 nan 8.370 nan 0.000 0.423 455 S N -2.073 113.612 115.700 -0.025 0.000 3.641 455 S HA -0.234 4.238 4.470 0.004 0.000 0.346 455 S C -0.103 174.500 174.600 0.006 0.000 1.074 455 S CA 0.825 59.022 58.200 -0.005 0.000 1.026 455 S CB -0.731 62.464 63.200 -0.008 0.000 0.908 455 S HN 0.557 nan 8.310 nan 0.000 0.479 456 L N 0.899 122.141 121.223 0.031 0.000 2.438 456 L HA 0.752 5.095 4.340 0.004 0.000 0.270 456 L C -0.845 176.044 176.870 0.032 0.000 0.972 456 L CA -0.114 54.742 54.840 0.026 0.000 0.831 456 L CB 1.939 44.021 42.059 0.039 0.000 1.273 456 L HN 0.091 nan 8.230 nan 0.000 0.405 457 Q N 3.378 123.170 119.800 -0.012 0.000 2.387 457 Q HA 1.000 5.342 4.340 0.004 0.000 0.273 457 Q C -1.256 174.697 176.000 -0.078 0.000 1.089 457 Q CA -0.296 55.480 55.803 -0.045 0.000 0.824 457 Q CB 2.453 31.152 28.738 -0.065 0.000 1.367 457 Q HN 0.959 nan 8.270 nan 0.000 0.443 458 A N 1.152 123.899 122.820 -0.121 0.000 2.590 458 A HA 0.656 4.978 4.320 0.004 0.000 0.294 458 A C -1.726 175.725 177.584 -0.222 0.000 1.046 458 A CA -0.940 51.011 52.037 -0.144 0.000 0.684 458 A CB 1.238 20.210 19.000 -0.046 0.000 1.279 458 A HN 0.338 nan 8.150 nan 0.000 0.415 459 K N 1.852 122.084 120.400 -0.280 0.000 2.316 459 K HA 0.461 4.783 4.320 0.004 0.000 0.267 459 K C -0.907 175.566 176.600 -0.210 0.000 1.025 459 K CA -0.117 55.954 56.287 -0.361 0.000 0.896 459 K CB 1.418 33.519 32.500 -0.665 0.000 1.124 459 K HN 0.641 nan 8.250 nan 0.000 0.451 460 K N 1.265 121.595 120.400 -0.117 0.000 2.270 460 K HA 0.728 5.050 4.320 0.004 0.000 0.255 460 K C -0.799 175.497 176.600 -0.507 0.000 0.936 460 K CA -0.746 55.384 56.287 -0.263 0.000 0.809 460 K CB 2.161 34.627 32.500 -0.057 0.000 1.131 460 K HN 0.616 nan 8.250 nan 0.000 0.427 461 A N 2.620 124.968 122.820 -0.788 0.000 2.539 461 A HA 0.725 5.047 4.320 0.004 0.000 0.296 461 A C -1.891 175.121 177.584 -0.953 0.000 1.073 461 A CA -0.789 50.823 52.037 -0.709 0.000 0.700 461 A CB 1.289 20.111 19.000 -0.297 0.000 1.296 461 A HN 0.674 nan 8.150 nan 0.000 0.405 462 W N 1.128 122.192 121.300 -0.393 0.000 2.715 462 W HA 0.531 5.195 4.660 0.005 0.000 0.331 462 W C -1.968 174.021 176.519 -0.883 0.000 1.031 462 W CA -0.696 56.325 57.345 -0.541 0.000 1.237 462 W CB 1.705 30.872 29.460 -0.488 0.000 1.378 462 W HN 0.542 nan 8.180 nan 0.000 0.454 463 F N 2.964 122.699 119.950 -0.359 0.000 2.347 463 F HA 0.380 4.912 4.527 0.008 0.000 0.366 463 F C -0.292 175.058 175.800 -0.749 0.000 1.107 463 F CA -0.847 56.920 58.000 -0.388 0.000 1.058 463 F CB 0.392 39.297 39.000 -0.158 0.000 1.236 463 F HN -0.012 nan 8.300 nan 0.000 0.456 464 F N 4.023 123.576 119.950 -0.662 0.000 2.404 464 F HA 0.520 5.050 4.527 0.005 0.000 0.358 464 F C -0.152 175.173 175.800 -0.790 0.000 1.120 464 F CA -0.652 56.883 58.000 -0.774 0.000 1.144 464 F CB 0.309 38.707 39.000 -1.003 0.000 1.133 464 F HN 0.256 nan 8.300 nan 0.000 0.495 465 F N 0.673 120.734 119.950 0.185 0.000 2.990 465 F HA 0.370 4.901 4.527 0.006 0.000 0.357 465 F C 1.317 177.354 175.800 0.396 0.000 1.395 465 F CA -0.686 57.485 58.000 0.285 0.000 1.087 465 F CB 0.179 39.224 39.000 0.076 0.000 1.655 465 F HN 0.216 nan 8.300 nan 0.000 0.456 466 D N -0.148 120.567 120.400 0.526 0.000 2.232 466 D HA 0.017 4.659 4.640 0.004 0.000 0.220 466 D C 1.605 178.146 176.300 0.402 0.000 0.982 466 D CA 1.196 55.427 54.000 0.385 0.000 0.892 466 D CB -0.137 40.817 40.800 0.256 0.000 1.040 466 D HN 0.349 nan 8.370 nan 0.000 0.463 467 K N 0.504 121.084 120.400 0.300 0.000 2.365 467 K HA 0.005 4.327 4.320 0.004 0.000 0.197 467 K C 0.758 177.433 176.600 0.124 0.000 1.042 467 K CA 0.545 56.951 56.287 0.198 0.000 0.987 467 K CB 0.478 33.064 32.500 0.143 0.000 0.779 467 K HN 0.280 nan 8.250 nan 0.000 0.484 468 E N 0.605 120.941 120.200 0.226 0.000 2.413 468 E HA 0.316 4.668 4.350 0.004 0.000 0.277 468 E C -1.235 175.467 176.600 0.170 0.000 0.958 468 E CA -0.899 55.583 56.400 0.135 0.000 0.779 468 E CB 1.284 31.070 29.700 0.143 0.000 1.278 468 E HN -0.139 nan 8.360 nan 0.000 0.456 469 I N 0.799 121.342 120.570 -0.046 0.000 2.439 469 I HA 0.239 4.411 4.170 0.004 0.000 0.285 469 I C -0.535 175.500 176.117 -0.137 0.000 1.021 469 I CA -0.843 60.275 61.300 -0.303 0.000 1.091 469 I CB 1.989 39.393 38.000 -0.994 0.000 1.242 469 I HN 0.324 nan 8.210 nan 0.000 0.439 470 V N 5.101 125.023 119.914 0.013 0.000 2.432 470 V HA 0.301 4.424 4.120 0.004 0.000 0.275 470 V C -0.341 175.754 176.094 0.002 0.000 1.043 470 V CA -0.360 61.986 62.300 0.075 0.000 0.925 470 V CB 1.073 33.011 31.823 0.192 0.000 0.985 470 V HN 0.821 nan 8.190 nan 0.000 0.466 471 C N 6.986 126.165 119.300 -0.201 0.000 2.298 471 C HA 0.695 5.157 4.460 0.004 0.000 0.323 471 C C -0.022 174.848 174.990 -0.200 0.000 1.284 471 C CA -0.909 57.904 59.018 -0.343 0.000 1.577 471 C CB -0.167 27.107 27.740 -0.777 0.000 2.249 471 C HN 0.717 nan 8.230 nan 0.000 0.497 472 L N 2.879 123.980 121.223 -0.203 0.000 2.362 472 L HA 0.878 5.220 4.340 0.004 0.000 0.271 472 L C 0.379 176.774 176.870 -0.793 0.000 1.002 472 L CA -0.170 54.458 54.840 -0.352 0.000 0.818 472 L CB 1.941 43.933 42.059 -0.112 0.000 1.298 472 L HN 0.847 nan 8.230 nan 0.000 0.420 473 G N 1.098 109.087 108.800 -1.352 0.000 2.638 473 G HA2 0.814 4.776 3.960 0.004 0.000 0.302 473 G HA3 0.814 4.776 3.960 0.004 0.000 0.302 473 G C -1.614 172.913 174.900 -0.620 0.000 1.365 473 G CA -0.298 44.066 45.100 -1.226 0.000 0.987 473 G HN 0.812 nan 8.290 nan 0.000 0.495 474 A N 0.051 122.649 122.820 -0.369 0.000 2.609 474 A HA 0.880 5.202 4.320 0.004 0.000 0.291 474 A C 0.739 178.183 177.584 -0.233 0.000 1.096 474 A CA 0.210 52.095 52.037 -0.254 0.000 0.684 474 A CB 1.014 19.892 19.000 -0.204 0.000 1.282 474 A HN 2.596 nan 8.150 nan 0.000 0.412 475 G N -0.232 108.455 108.800 -0.188 0.000 2.283 475 G HA2 -0.193 3.770 3.960 0.004 0.000 0.280 475 G HA3 -0.193 3.770 3.960 0.004 0.000 0.280 475 G C 0.026 174.828 174.900 -0.163 0.000 1.029 475 G CA 0.615 45.609 45.100 -0.175 0.000 0.840 475 G HN 0.989 nan 8.290 nan 0.000 0.505 476 I N 1.052 121.523 120.570 -0.165 0.000 2.436 476 I HA 0.200 4.373 4.170 0.004 0.000 0.289 476 I C 0.112 176.158 176.117 -0.119 0.000 1.083 476 I CA -0.221 60.983 61.300 -0.160 0.000 1.372 476 I CB 0.348 38.189 38.000 -0.265 0.000 1.408 476 I HN 0.092 nan 8.210 nan 0.000 0.516 477 N N 4.541 123.188 118.700 -0.089 0.000 2.225 477 N HA 0.510 5.253 4.740 0.004 0.000 0.298 477 N C -1.278 174.205 175.510 -0.045 0.000 1.076 477 N CA -0.573 52.439 53.050 -0.063 0.000 0.792 477 N CB 2.432 40.882 38.487 -0.061 0.000 1.498 477 N HN 0.440 nan 8.380 nan 0.000 0.474 478 S N 0.453 116.132 115.700 -0.036 0.000 2.543 478 S HA 0.246 4.719 4.470 0.004 0.000 0.273 478 S C -0.733 173.852 174.600 -0.026 0.000 1.152 478 S CA -0.725 57.457 58.200 -0.029 0.000 0.910 478 S CB 0.446 63.626 63.200 -0.033 0.000 1.105 478 S HN 0.645 nan 8.310 nan 0.000 0.465 479 N N 2.465 121.152 118.700 -0.022 0.000 2.214 479 N HA 0.304 5.046 4.740 0.004 0.000 0.214 479 N C 0.221 175.721 175.510 -0.017 0.000 1.132 479 N CA -0.093 52.946 53.050 -0.018 0.000 0.856 479 N CB 0.327 38.806 38.487 -0.015 0.000 1.020 479 N HN 0.546 nan 8.380 nan 0.000 0.509 480 A N 1.628 124.434 122.820 -0.023 0.000 2.271 480 A HA 0.500 4.822 4.320 0.004 0.000 0.288 480 A C -1.221 176.342 177.584 -0.034 0.000 1.094 480 A CA -1.265 50.757 52.037 -0.024 0.000 0.828 480 A CB 0.824 19.804 19.000 -0.032 0.000 1.091 480 A HN 0.092 nan 8.150 nan 0.000 0.493 481 P HA 0.019 nan 4.420 nan 0.000 0.224 481 P C 0.046 177.312 177.300 -0.057 0.000 1.157 481 P CA 0.616 63.696 63.100 -0.033 0.000 0.799 481 P CB 0.150 31.841 31.700 -0.016 0.000 0.809 482 E N 0.985 121.124 120.200 -0.101 0.000 2.408 482 E HA 0.116 4.468 4.350 0.004 0.000 0.259 482 E C 0.466 176.992 176.600 -0.123 0.000 1.110 482 E CA -0.200 56.111 56.400 -0.149 0.000 0.929 482 E CB -0.159 29.354 29.700 -0.312 0.000 0.971 482 E HN 0.017 nan 8.360 nan 0.000 0.438 483 N N 1.408 120.043 118.700 -0.109 0.000 2.513 483 N HA 0.030 4.772 4.740 0.004 0.000 0.268 483 N C -1.025 174.434 175.510 -0.084 0.000 1.180 483 N CA -0.150 52.859 53.050 -0.067 0.000 0.948 483 N CB 0.377 38.837 38.487 -0.046 0.000 1.083 483 N HN 0.266 nan 8.380 nan 0.000 0.455 484 I N 2.472 123.031 120.570 -0.017 0.000 2.353 484 I HA 0.259 4.431 4.170 0.004 0.000 0.293 484 I C 0.543 176.722 176.117 0.103 0.000 0.992 484 I CA -0.345 60.969 61.300 0.023 0.000 1.268 484 I CB 0.362 38.406 38.000 0.074 0.000 1.387 484 I HN 0.657 nan 8.210 nan 0.000 0.478 485 T N 1.342 115.925 114.554 0.048 0.000 2.916 485 T HA 0.662 5.014 4.350 0.004 0.000 0.292 485 T C -0.228 174.517 174.700 0.074 0.000 1.055 485 T CA -0.691 61.423 62.100 0.024 0.000 1.009 485 T CB 2.088 70.888 68.868 -0.115 0.000 1.118 485 T HN 0.461 nan 8.240 nan 0.000 0.497 486 T N 2.193 116.771 114.554 0.041 0.000 2.864 486 T HA 0.484 4.836 4.350 0.004 0.000 0.299 486 T C -0.400 174.271 174.700 -0.048 0.000 1.011 486 T CA -0.500 61.612 62.100 0.019 0.000 0.975 486 T CB 1.182 70.022 68.868 -0.046 0.000 0.962 486 T HN 0.773 nan 8.240 nan 0.000 0.448 487 T N 4.670 119.195 114.554 -0.047 0.000 2.749 487 T HA 0.224 4.577 4.350 0.004 0.000 0.295 487 T C 1.319 175.980 174.700 -0.066 0.000 0.936 487 T CA -0.500 61.565 62.100 -0.060 0.000 1.060 487 T CB 0.769 69.555 68.868 -0.136 0.000 0.904 487 T HN 0.252 nan 8.240 nan 0.000 0.500 488 L N 2.975 124.093 121.223 -0.174 0.000 2.095 488 L HA 0.249 4.592 4.340 0.004 0.000 0.204 488 L C 1.164 178.082 176.870 0.079 0.000 1.080 488 L CA 1.255 55.957 54.840 -0.230 0.000 0.759 488 L CB -0.184 41.620 42.059 -0.426 0.000 0.914 488 L HN 0.526 nan 8.230 nan 0.000 0.439 489 N N -1.449 117.251 118.700 0.001 0.000 3.043 489 N HA 0.210 4.952 4.740 0.004 0.000 0.243 489 N C -1.668 173.852 175.510 0.017 0.000 1.347 489 N CA -0.502 52.637 53.050 0.148 0.000 0.896 489 N CB 1.323 40.051 38.487 0.403 0.000 1.501 489 N HN -0.015 nan 8.380 nan 0.000 0.504 490 Q N 1.598 121.497 119.800 0.163 0.000 3.412 490 Q HA 0.405 4.747 4.340 0.004 0.000 0.219 490 Q C -1.398 174.814 176.000 0.353 0.000 0.913 490 Q CA -0.344 55.518 55.803 0.100 0.000 0.722 490 Q CB 0.263 28.916 28.738 -0.141 0.000 1.385 490 Q HN 0.731 nan 8.270 nan 0.000 0.461 491 S N 0.388 116.250 115.700 0.271 0.000 2.751 491 S HA 0.610 5.082 4.470 0.004 0.000 0.310 491 S C -0.562 174.089 174.600 0.085 0.000 1.128 491 S CA -0.848 57.402 58.200 0.084 0.000 0.931 491 S CB 0.705 63.907 63.200 0.003 0.000 1.177 491 S HN 0.483 nan 8.310 nan 0.000 0.530 492 W N 0.767 122.119 121.300 0.086 0.000 2.251 492 W HA 0.374 5.036 4.660 0.004 0.000 0.327 492 W C 0.257 176.898 176.519 0.203 0.000 1.361 492 W CA -0.647 56.757 57.345 0.099 0.000 1.234 492 W CB 0.435 29.911 29.460 0.026 0.000 1.212 492 W HN 0.497 nan 8.180 nan 0.000 0.557 493 L N 4.900 126.437 121.223 0.523 0.000 2.462 493 L HA 0.041 4.384 4.340 0.004 0.000 0.272 493 L C -0.281 176.820 176.870 0.385 0.000 1.166 493 L CA 0.750 55.872 54.840 0.469 0.000 0.880 493 L CB -0.087 42.176 42.059 0.340 0.000 1.142 493 L HN 0.462 nan 8.230 nan 0.000 0.473 494 N N 3.753 122.681 118.700 0.381 0.000 2.640 494 N HA 0.620 5.362 4.740 0.004 0.000 0.262 494 N C -0.472 174.985 175.510 -0.087 0.000 1.174 494 N CA 0.609 53.697 53.050 0.063 0.000 0.791 494 N CB 0.847 39.319 38.487 -0.024 0.000 1.279 494 N HN 1.021 nan 8.380 nan 0.000 0.535 495 G N 2.449 111.258 108.800 0.015 0.000 2.631 495 G HA2 -0.130 3.832 3.960 0.004 0.000 0.504 495 G HA3 -0.130 3.832 3.960 0.004 0.000 0.504 495 G C -2.909 172.031 174.900 0.067 0.000 1.306 495 G CA -0.789 44.307 45.100 -0.006 0.000 0.897 495 G HN 0.447 nan 8.290 nan 0.000 0.520 496 P HA 0.536 nan 4.420 nan 0.000 0.277 496 P C -0.375 177.011 177.300 0.144 0.000 1.240 496 P CA -0.347 62.814 63.100 0.102 0.000 0.798 496 P CB 1.608 33.350 31.700 0.070 0.000 0.979 497 V N 4.264 124.285 119.914 0.177 0.000 2.333 497 V HA 0.280 4.402 4.120 0.004 0.000 0.274 497 V C 0.630 176.815 176.094 0.152 0.000 1.028 497 V CA -0.361 62.062 62.300 0.205 0.000 0.851 497 V CB 0.411 32.382 31.823 0.247 0.000 1.000 497 V HN 0.393 nan 8.190 nan 0.000 0.456 498 I N 4.809 125.481 120.570 0.170 0.000 2.460 498 I HA 0.659 4.831 4.170 0.004 0.000 0.298 498 I C 0.391 176.539 176.117 0.052 0.000 0.989 498 I CA 0.124 61.509 61.300 0.141 0.000 1.173 498 I CB 2.100 40.232 38.000 0.220 0.000 1.338 498 I HN 0.749 nan 8.210 nan 0.000 0.456 499 S N 1.847 117.407 115.700 -0.232 0.000 2.732 499 S HA 0.710 5.182 4.470 0.004 0.000 0.293 499 S C -0.157 173.796 174.600 -1.078 0.000 1.159 499 S CA -0.740 56.971 58.200 -0.814 0.000 0.847 499 S CB 1.143 64.108 63.200 -0.391 0.000 1.169 499 S HN 0.760 nan 8.310 nan 0.000 0.501 500 T N 0.332 114.022 114.554 -1.439 0.000 2.754 500 T HA 0.557 4.910 4.350 0.004 0.000 0.282 500 T C 0.735 175.289 174.700 -0.244 0.000 0.923 500 T CA 0.289 61.971 62.100 -0.697 0.000 1.164 500 T CB -1.630 nan 68.868 nan 0.000 0.873 500 T HN 2.309 nan 8.240 nan 0.000 0.537 501 A N 2.189 124.940 122.820 -0.115 0.000 2.482 501 A HA 0.468 4.790 4.320 0.004 0.000 0.283 501 A C 1.032 178.566 177.584 -0.083 0.000 1.411 501 A CA 0.718 52.721 52.037 -0.056 0.000 0.725 501 A CB -1.412 nan 19.000 nan 0.000 1.140 501 A HN 3.064 nan 8.150 nan 0.000 0.375 502 G N -1.807 106.951 108.800 -0.070 0.000 2.337 502 G HA2 0.729 4.691 3.960 0.004 0.000 0.310 502 G HA3 0.729 4.691 3.960 0.004 0.000 0.310 502 G C -0.927 173.947 174.900 -0.042 0.000 1.534 502 G CA 0.594 45.653 45.100 -0.068 0.000 0.982 502 G HN 2.489 nan 8.290 nan 0.000 0.672 503 K N 0.348 120.736 120.400 -0.020 0.000 2.761 503 K HA 0.785 5.107 4.320 0.004 0.000 0.257 503 K C -0.136 176.476 176.600 0.019 0.000 1.053 503 K CA 0.005 56.302 56.287 0.017 0.000 1.035 503 K CB 0.891 nan 32.500 nan 0.000 1.267 503 K HN 1.223 nan 8.250 nan 0.000 0.505 504 T N 1.660 116.232 114.554 0.031 0.000 2.870 504 T HA 0.502 4.854 4.350 0.004 0.000 0.300 504 T C 1.080 175.820 174.700 0.067 0.000 0.989 504 T CA 0.589 62.710 62.100 0.036 0.000 1.139 504 T CB 1.242 70.135 68.868 0.041 0.000 0.920 504 T HN 0.807 nan 8.240 nan 0.000 0.537 505 G N 1.758 110.590 108.800 0.054 0.000 2.532 505 G HA2 0.461 4.423 3.960 0.004 0.000 0.291 505 G HA3 0.461 4.423 3.960 0.004 0.000 0.291 505 G C -0.049 174.899 174.900 0.080 0.000 1.349 505 G CA -0.783 44.357 45.100 0.066 0.000 1.038 505 G HN 0.694 nan 8.290 nan 0.000 0.518 506 R N -0.847 119.701 120.500 0.081 0.000 2.738 506 R HA 0.341 4.683 4.340 0.004 0.000 0.268 506 R C 1.189 177.532 176.300 0.072 0.000 1.062 506 R CA 0.877 57.031 56.100 0.090 0.000 1.158 506 R CB 0.019 30.369 30.300 0.084 0.000 1.046 506 R HN 1.347 nan 8.270 nan 0.000 0.493 507 G N 0.134 108.981 108.800 0.078 0.000 2.203 507 G HA2 -0.325 3.637 3.960 0.004 0.000 0.263 507 G HA3 -0.325 3.637 3.960 0.004 0.000 0.263 507 G C -0.035 174.895 174.900 0.050 0.000 1.012 507 G CA 1.024 46.162 45.100 0.063 0.000 0.749 507 G HN 0.887 nan 8.290 nan 0.000 0.512 508 K N -0.546 119.885 120.400 0.051 0.000 2.258 508 K HA 0.929 5.252 4.320 0.004 0.000 0.236 508 K C -0.301 176.317 176.600 0.030 0.000 1.008 508 K CA -0.430 55.877 56.287 0.033 0.000 0.869 508 K CB 2.103 34.617 32.500 0.023 0.000 1.171 508 K HN 1.008 nan 8.250 nan 0.000 0.447 509 I N 1.373 121.950 120.570 0.012 0.000 2.610 509 I HA 0.614 4.786 4.170 0.004 0.000 0.289 509 I C -1.407 174.693 176.117 -0.029 0.000 1.163 509 I CA -0.045 61.254 61.300 -0.002 0.000 1.044 509 I CB 1.846 39.862 38.000 0.028 0.000 1.251 509 I HN 0.801 nan 8.210 nan 0.000 0.424 510 T N 5.337 119.856 114.554 -0.059 0.000 3.032 510 T HA 0.572 4.924 4.350 0.004 0.000 0.312 510 T C -1.055 173.629 174.700 -0.028 0.000 1.078 510 T CA -0.092 61.991 62.100 -0.029 0.000 1.028 510 T CB 1.079 69.934 68.868 -0.021 0.000 1.091 510 T HN 0.647 nan 8.240 nan 0.000 0.457 511 T N 5.759 120.287 114.554 -0.044 0.000 2.779 511 T HA 0.779 5.131 4.350 0.004 0.000 0.280 511 T C -1.054 173.626 174.700 -0.033 0.000 0.987 511 T CA -0.447 61.548 62.100 -0.174 0.000 0.966 511 T CB 0.209 68.951 68.868 -0.210 0.000 0.933 511 T HN 0.556 nan 8.240 nan 0.000 0.442 512 F N -0.266 119.490 119.950 -0.323 0.000 2.668 512 F HA 0.652 5.180 4.527 0.002 0.000 0.309 512 F C -0.826 174.763 175.800 -0.352 0.000 1.117 512 F CA -1.634 56.180 58.000 -0.310 0.000 0.951 512 F CB 1.571 40.370 39.000 -0.335 0.000 1.323 512 F HN 0.321 nan 8.300 nan 0.000 0.451 513 K N 2.289 122.545 120.400 -0.240 0.000 2.263 513 K HA 0.728 5.051 4.320 0.004 0.000 0.282 513 K C -0.471 175.959 176.600 -0.284 0.000 1.089 513 K CA -0.373 55.730 56.287 -0.308 0.000 0.907 513 K CB 0.650 33.041 32.500 -0.182 0.000 1.148 513 K HN 0.967 nan 8.250 nan 0.000 0.470 514 A N 4.421 126.949 122.820 -0.486 0.000 2.401 514 A HA 0.184 4.506 4.320 0.004 0.000 0.259 514 A C -0.238 177.202 177.584 -0.240 0.000 1.103 514 A CA -0.509 51.236 52.037 -0.487 0.000 0.789 514 A CB 0.485 19.035 19.000 -0.750 0.000 1.035 514 A HN 0.741 nan 8.150 nan 0.000 0.491 515 Q N 0.850 120.570 119.800 -0.133 0.000 2.199 515 Q HA 0.419 4.761 4.340 0.004 0.000 0.232 515 Q C 0.711 176.748 176.000 0.060 0.000 0.969 515 Q CA -0.036 55.751 55.803 -0.026 0.000 0.925 515 Q CB 0.454 29.190 28.738 -0.004 0.000 1.198 515 Q HN 0.880 nan 8.270 nan 0.000 0.494 516 G N 0.435 109.273 108.800 0.063 0.000 2.321 516 G HA2 0.031 3.993 3.960 0.004 0.000 0.237 516 G HA3 0.031 3.993 3.960 0.004 0.000 0.237 516 G C -0.023 174.946 174.900 0.116 0.000 1.282 516 G CA 0.074 45.224 45.100 0.084 0.000 0.886 516 G HN 0.696 nan 8.290 nan 0.000 0.528 517 Q N -0.790 119.034 119.800 0.039 0.000 2.465 517 Q HA -0.238 4.104 4.340 0.004 0.000 0.248 517 Q C 0.257 176.384 176.000 0.211 0.000 0.819 517 Q CA 0.581 56.380 55.803 -0.007 0.000 1.219 517 Q CB -1.824 27.063 28.738 0.250 0.000 1.472 517 Q HN 0.582 nan 8.270 nan 0.000 0.630 518 F N 2.120 122.131 119.950 0.102 0.000 2.496 518 F HA 0.326 4.854 4.527 0.001 0.000 0.344 518 F C 0.345 176.408 175.800 0.438 0.000 1.155 518 F CA 0.250 58.351 58.000 0.168 0.000 1.302 518 F CB 0.495 39.537 39.000 0.070 0.000 1.159 518 F HN 0.153 nan 8.300 nan 0.000 0.595 519 W N 5.790 126.674 121.300 -0.693 0.000 3.118 519 W HA 0.692 5.352 4.660 -0.000 0.000 0.328 519 W C -2.650 173.548 176.519 -0.536 0.000 1.239 519 W CA -1.363 55.809 57.345 -0.288 0.000 1.176 519 W CB 0.917 30.433 29.460 0.094 0.000 1.433 519 W HN 0.574 nan 8.180 nan 0.000 0.562 520 L N 2.624 124.056 121.223 0.348 0.000 2.409 520 L HA 0.659 5.001 4.340 0.004 0.000 0.262 520 L C -1.336 175.910 176.870 0.627 0.000 0.992 520 L CA -1.075 53.987 54.840 0.371 0.000 0.817 520 L CB 2.450 44.765 42.059 0.427 0.000 1.350 520 L HN 0.366 nan 8.230 nan 0.000 0.411 521 L N 2.818 124.351 121.223 0.517 0.000 2.409 521 L HA 0.614 4.956 4.340 0.004 0.000 0.272 521 L C -1.332 175.707 176.870 0.281 0.000 0.980 521 L CA 0.013 55.085 54.840 0.386 0.000 0.826 521 L CB 1.529 43.784 42.059 0.326 0.000 1.268 521 L HN 0.609 nan 8.230 nan 0.000 0.407 522 H N 4.231 123.338 119.070 0.061 0.000 3.087 522 H HA 0.243 4.801 4.556 0.003 0.000 0.348 522 H C -0.869 174.369 175.328 -0.150 0.000 1.092 522 H CA -0.231 55.707 56.048 -0.184 0.000 1.285 522 H CB 1.734 31.023 29.762 -0.788 0.000 1.875 522 H HN 0.767 nan 8.280 nan 0.000 0.512 523 D N 4.096 124.046 120.400 -0.750 0.000 2.701 523 D HA -0.221 4.421 4.640 0.004 0.000 0.235 523 D C 0.845 177.033 176.300 -0.188 0.000 1.155 523 D CA 1.905 55.610 54.000 -0.492 0.000 0.649 523 D CB -1.435 39.033 40.800 -0.554 0.000 1.050 523 D HN 1.094 nan 8.370 nan 0.000 0.425 524 A N -1.304 121.436 122.820 -0.134 0.000 2.979 524 A HA -0.276 4.046 4.320 0.004 0.000 0.260 524 A C 0.647 178.183 177.584 -0.081 0.000 1.282 524 A CA 1.327 53.317 52.037 -0.079 0.000 0.971 524 A CB -2.055 16.913 19.000 -0.054 0.000 1.124 524 A HN 0.579 nan 8.150 nan 0.000 0.826 525 I N 0.033 120.558 120.570 -0.075 0.000 2.378 525 I HA 0.573 4.745 4.170 0.004 0.000 0.291 525 I C 0.881 176.859 176.117 -0.232 0.000 0.992 525 I CA -0.219 60.975 61.300 -0.177 0.000 1.154 525 I CB 1.916 39.813 38.000 -0.172 0.000 1.315 525 I HN 0.335 nan 8.210 nan 0.000 0.448 526 G N 5.156 113.769 108.800 -0.312 0.000 2.367 526 G HA2 0.568 4.531 3.960 0.004 0.000 0.314 526 G HA3 0.568 4.531 3.960 0.004 0.000 0.314 526 G C -1.462 173.233 174.900 -0.343 0.000 1.130 526 G CA -0.213 44.776 45.100 -0.185 0.000 0.864 526 G HN 0.461 nan 8.290 nan 0.000 0.486 527 Y N 0.691 121.095 120.300 0.173 0.000 2.332 527 Y HA 0.358 4.909 4.550 0.003 0.000 0.326 527 Y C -0.751 175.197 175.900 0.080 0.000 0.978 527 Y CA -0.907 57.260 58.100 0.112 0.000 1.205 527 Y CB 1.825 40.400 38.460 0.191 0.000 1.131 527 Y HN 0.597 nan 8.280 nan 0.000 0.462 528 Y N 3.754 124.008 120.300 -0.077 0.000 2.352 528 Y HA 0.640 5.190 4.550 0.000 0.000 0.339 528 Y C -1.669 174.135 175.900 -0.160 0.000 0.992 528 Y CA -1.997 56.127 58.100 0.040 0.000 1.100 528 Y CB 0.795 39.344 38.460 0.148 0.000 1.192 528 Y HN 0.468 nan 8.280 nan 0.000 0.458 529 F N 8.203 128.048 119.950 -0.175 0.000 2.359 529 F HA 0.393 4.921 4.527 0.001 0.000 0.370 529 F C -1.905 173.716 175.800 -0.299 0.000 1.077 529 F CA -2.481 55.481 58.000 -0.064 0.000 1.136 529 F CB 1.134 40.204 39.000 0.115 0.000 1.387 529 F HN 0.460 nan 8.300 nan 0.000 0.468 530 P HA -0.191 nan 4.420 nan 0.000 0.217 530 P C 0.762 178.094 177.300 0.054 0.000 1.148 530 P CA 1.604 64.699 63.100 -0.008 0.000 0.834 530 P CB 0.341 32.130 31.700 0.148 0.000 0.783 531 E N -1.512 118.751 120.200 0.105 0.000 2.660 531 E HA 0.313 4.665 4.350 0.004 0.000 0.216 531 E C 1.068 177.726 176.600 0.097 0.000 0.986 531 E CA 0.227 56.683 56.400 0.094 0.000 1.037 531 E CB 0.283 30.036 29.700 0.089 0.000 1.041 531 E HN 0.120 nan 8.360 nan 0.000 0.480 532 G N 1.383 110.266 108.800 0.138 0.000 2.782 532 G HA2 0.089 4.051 3.960 0.004 0.000 0.228 532 G HA3 0.089 4.051 3.960 0.004 0.000 0.228 532 G C -0.404 174.509 174.900 0.022 0.000 1.372 532 G CA -0.276 44.859 45.100 0.060 0.000 0.862 532 G HN 0.686 nan 8.290 nan 0.000 0.547 533 A N -0.749 121.964 122.820 -0.179 0.000 2.569 533 A HA 0.641 4.963 4.320 0.004 0.000 0.292 533 A C -0.808 176.538 177.584 -0.397 0.000 1.032 533 A CA -0.126 51.780 52.037 -0.219 0.000 0.669 533 A CB 0.712 19.596 19.000 -0.193 0.000 1.290 533 A HN 1.317 nan 8.150 nan 0.000 0.422 534 N N 1.325 119.821 118.700 -0.341 0.000 2.437 534 N HA 0.504 5.247 4.740 0.004 0.000 0.243 534 N C -0.800 174.371 175.510 -0.566 0.000 1.041 534 N CA 0.213 53.011 53.050 -0.419 0.000 0.940 534 N CB 0.620 38.940 38.487 -0.279 0.000 1.133 534 N HN 0.558 nan 8.380 nan 0.000 0.506 535 L N 0.537 121.240 121.223 -0.865 0.000 2.313 535 L HA 0.543 4.885 4.340 0.004 0.000 0.268 535 L C 0.306 176.545 176.870 -1.052 0.000 1.010 535 L CA -0.651 53.593 54.840 -0.994 0.000 0.814 535 L CB 1.536 42.835 42.059 -1.268 0.000 1.304 535 L HN 0.234 nan 8.230 nan 0.000 0.441 536 S N 1.936 116.955 115.700 -1.135 0.000 2.672 536 S HA 0.576 5.048 4.470 0.004 0.000 0.291 536 S C -1.310 172.605 174.600 -1.142 0.000 1.145 536 S CA -0.397 57.022 58.200 -1.300 0.000 1.013 536 S CB 1.833 63.710 63.200 -2.205 0.000 1.017 536 S HN 0.332 nan 8.310 nan 0.000 0.487 537 L N 3.324 124.194 121.223 -0.587 0.000 2.333 537 L HA 0.830 5.172 4.340 0.004 0.000 0.280 537 L C -0.473 176.261 176.870 -0.226 0.000 1.004 537 L CA 0.081 54.724 54.840 -0.327 0.000 0.820 537 L CB 1.667 43.714 42.059 -0.019 0.000 1.247 537 L HN 0.587 nan 8.230 nan 0.000 0.416 538 S N 1.836 117.446 115.700 -0.150 0.000 2.557 538 S HA 0.684 5.156 4.470 0.004 0.000 0.291 538 S C 0.209 174.821 174.600 0.020 0.000 1.116 538 S CA 0.153 58.356 58.200 0.005 0.000 0.992 538 S CB 1.230 64.530 63.200 0.167 0.000 1.028 538 S HN 0.817 nan 8.310 nan 0.000 0.484 539 T N 1.217 115.814 114.554 0.071 0.000 3.231 539 T HA 0.348 4.700 4.350 0.004 0.000 0.292 539 T C 0.359 175.127 174.700 0.114 0.000 1.001 539 T CA -0.388 61.784 62.100 0.120 0.000 0.920 539 T CB -0.101 68.851 68.868 0.139 0.000 1.140 539 T HN 0.623 nan 8.240 nan 0.000 0.525 540 Q N 1.479 121.337 119.800 0.096 0.000 2.584 540 Q HA 0.405 4.747 4.340 0.004 0.000 0.218 540 Q C 0.168 176.233 176.000 0.108 0.000 1.079 540 Q CA -0.294 55.563 55.803 0.090 0.000 1.008 540 Q CB 0.402 29.186 28.738 0.077 0.000 1.267 540 Q HN 0.369 nan 8.270 nan 0.000 0.586 541 S N -0.227 115.531 115.700 0.096 0.000 2.525 541 S HA 0.195 4.667 4.470 0.004 0.000 0.278 541 S C -0.961 173.698 174.600 0.097 0.000 1.234 541 S CA -0.519 57.747 58.200 0.110 0.000 1.058 541 S CB 0.568 63.820 63.200 0.086 0.000 0.983 541 S HN 0.397 nan 8.310 nan 0.000 0.495 542 Q N 1.948 121.819 119.800 0.118 0.000 2.377 542 Q HA 0.601 4.944 4.340 0.004 0.000 0.271 542 Q C -1.281 174.773 176.000 0.090 0.000 1.077 542 Q CA -1.061 54.794 55.803 0.086 0.000 0.820 542 Q CB 2.090 30.867 28.738 0.065 0.000 1.347 542 Q HN 0.715 nan 8.270 nan 0.000 0.444 543 K N -0.741 119.695 120.400 0.060 0.000 2.509 543 K HA 0.939 5.261 4.320 0.004 0.000 0.266 543 K C -0.615 175.999 176.600 0.024 0.000 0.987 543 K CA -0.794 55.522 56.287 0.047 0.000 0.868 543 K CB 1.888 34.411 32.500 0.038 0.000 1.421 543 K HN 0.733 nan 8.250 nan 0.000 0.444 544 G N 0.258 109.063 108.800 0.009 0.000 2.313 544 G HA2 0.340 4.302 3.960 0.004 0.000 0.296 544 G HA3 0.340 4.302 3.960 0.004 0.000 0.296 544 G C -1.978 172.931 174.900 0.015 0.000 1.356 544 G CA -0.764 44.317 45.100 -0.032 0.000 0.833 544 G HN 0.987 nan 8.290 nan 0.000 0.552 545 N N -1.778 116.970 118.700 0.080 0.000 2.457 545 N HA 0.506 5.248 4.740 0.004 0.000 0.290 545 N C 0.268 175.939 175.510 0.268 0.000 1.232 545 N CA -1.312 51.848 53.050 0.183 0.000 0.852 545 N CB 1.124 39.756 38.487 0.242 0.000 1.313 545 N HN 0.593 nan 8.380 nan 0.000 0.522 546 W N -0.868 120.587 121.300 0.259 0.000 2.467 546 W HA 0.149 4.811 4.660 0.004 0.000 0.275 546 W C 1.690 178.331 176.519 0.204 0.000 1.239 546 W CA -0.136 57.318 57.345 0.182 0.000 1.266 546 W CB -0.359 29.177 29.460 0.127 0.000 1.112 546 W HN 0.586 nan 8.180 nan 0.000 0.576 547 F N 1.710 121.879 119.950 0.364 0.000 2.091 547 F HA -0.355 4.174 4.527 0.004 0.000 0.299 547 F C 3.013 178.924 175.800 0.184 0.000 1.103 547 F CA 2.419 60.565 58.000 0.243 0.000 1.228 547 F CB -0.852 38.257 39.000 0.182 0.000 0.984 547 F HN 0.060 nan 8.300 nan 0.000 0.477 548 H N 0.800 119.906 119.070 0.061 0.000 2.518 548 H HA -0.107 4.451 4.556 0.004 0.000 0.289 548 H C 1.715 176.911 175.328 -0.221 0.000 1.051 548 H CA 1.797 57.787 56.048 -0.095 0.000 1.280 548 H CB -1.181 28.591 29.762 0.016 0.000 1.380 548 H HN 0.564 nan 8.280 nan 0.000 0.566 549 I N -3.043 117.228 120.570 -0.498 0.000 4.070 549 I HA 0.295 4.467 4.170 0.004 0.000 0.328 549 I C 0.009 175.953 176.117 -0.290 0.000 1.298 549 I CA -0.147 60.825 61.300 -0.547 0.000 1.173 549 I CB 0.449 38.091 38.000 -0.596 0.000 1.051 549 I HN -0.037 nan 8.210 nan 0.000 0.409 550 N N 1.792 120.391 118.700 -0.168 0.000 2.752 550 N HA 0.175 4.917 4.740 0.004 0.000 0.268 550 N C -0.775 174.653 175.510 -0.136 0.000 1.190 550 N CA -0.292 52.715 53.050 -0.071 0.000 0.897 550 N CB 0.855 39.435 38.487 0.154 0.000 1.515 550 N HN 0.142 nan 8.380 nan 0.000 0.567 551 N N 0.222 118.718 118.700 -0.340 0.000 2.635 551 N HA -0.057 4.685 4.740 0.004 0.000 0.191 551 N C 0.575 176.053 175.510 -0.054 0.000 1.155 551 N CA 0.497 53.248 53.050 -0.498 0.000 0.927 551 N CB 0.289 38.498 38.487 -0.464 0.000 0.976 551 N HN 0.341 nan 8.380 nan 0.000 0.448 552 S N -0.440 115.222 115.700 -0.064 0.000 2.603 552 S HA 0.055 4.527 4.470 0.004 0.000 0.220 552 S C 0.155 174.483 174.600 -0.453 0.000 0.967 552 S CA 0.284 58.361 58.200 -0.206 0.000 0.920 552 S CB 0.073 63.097 63.200 -0.294 0.000 0.773 552 S HN 0.364 nan 8.310 nan 0.000 0.529 553 H N 0.228 119.400 119.070 0.170 0.000 2.812 553 H HA 0.361 4.920 4.556 0.004 0.000 0.355 553 H C 0.022 175.543 175.328 0.322 0.000 1.207 553 H CA -0.808 55.352 56.048 0.187 0.000 1.217 553 H CB 0.933 30.760 29.762 0.110 0.000 1.874 553 H HN 0.061 nan 8.280 nan 0.000 0.581 554 S N 0.107 116.033 115.700 0.377 0.000 2.573 554 S HA -0.069 4.403 4.470 0.004 0.000 0.297 554 S C 0.978 175.781 174.600 0.338 0.000 1.280 554 S CA -0.069 58.306 58.200 0.293 0.000 1.061 554 S CB 0.197 63.540 63.200 0.238 0.000 0.812 554 S HN 0.508 nan 8.310 nan 0.000 0.500 555 K N 2.111 122.605 120.400 0.157 0.000 2.444 555 K HA 0.074 4.396 4.320 0.004 0.000 0.193 555 K C -0.298 176.361 176.600 0.099 0.000 1.024 555 K CA -0.019 56.318 56.287 0.083 0.000 1.077 555 K CB 0.005 32.392 32.500 -0.190 0.000 0.833 555 K HN 0.569 nan 8.250 nan 0.000 0.517 556 D N 2.633 123.109 120.400 0.127 0.000 2.414 556 D HA -0.041 4.601 4.640 0.004 0.000 0.242 556 D C -0.124 176.250 176.300 0.123 0.000 1.129 556 D CA 0.278 54.342 54.000 0.107 0.000 0.885 556 D CB 0.653 41.520 40.800 0.112 0.000 1.198 556 D HN 0.085 nan 8.370 nan 0.000 0.437 557 E N 1.435 121.683 120.200 0.079 0.000 2.290 557 E HA 0.266 4.618 4.350 0.004 0.000 0.277 557 E C -0.585 176.057 176.600 0.071 0.000 1.035 557 E CA -0.673 55.764 56.400 0.063 0.000 0.873 557 E CB 0.717 30.438 29.700 0.035 0.000 1.029 557 E HN 0.276 nan 8.360 nan 0.000 0.419 558 V N 1.377 121.331 119.914 0.066 0.000 2.732 558 V HA 0.781 4.904 4.120 0.004 0.000 0.310 558 V C -0.349 175.786 176.094 0.068 0.000 1.053 558 V CA -0.584 61.760 62.300 0.073 0.000 0.957 558 V CB 1.818 33.686 31.823 0.075 0.000 1.018 558 V HN 0.599 nan 8.190 nan 0.000 0.452 559 S N 0.896 116.646 115.700 0.084 0.000 2.579 559 S HA 0.995 5.467 4.470 0.004 0.000 0.272 559 S C -0.123 174.557 174.600 0.133 0.000 1.141 559 S CA -0.174 58.089 58.200 0.105 0.000 0.843 559 S CB 1.837 65.080 63.200 0.072 0.000 1.122 559 S HN 1.742 nan 8.310 nan 0.000 0.468 560 G N 0.602 109.531 108.800 0.214 0.000 2.519 560 G HA2 0.487 4.449 3.960 0.004 0.000 0.292 560 G HA3 0.487 4.449 3.960 0.004 0.000 0.292 560 G C -2.414 172.695 174.900 0.348 0.000 1.507 560 G CA -0.830 44.417 45.100 0.245 0.000 0.806 560 G HN 0.494 nan 8.290 nan 0.000 0.523 561 D N 0.167 120.732 120.400 0.274 0.000 2.383 561 D HA 0.413 5.055 4.640 0.004 0.000 0.252 561 D C 0.054 176.592 176.300 0.397 0.000 1.166 561 D CA 0.308 54.468 54.000 0.267 0.000 0.879 561 D CB 1.969 42.885 40.800 0.194 0.000 1.164 561 D HN 0.175 nan 8.370 nan 0.000 0.462 562 V N 3.350 123.428 119.914 0.274 0.000 2.540 562 V HA 0.238 4.360 4.120 0.004 0.000 0.302 562 V C -0.429 175.774 176.094 0.181 0.000 1.035 562 V CA -1.058 61.373 62.300 0.218 0.000 0.873 562 V CB 1.680 33.549 31.823 0.075 0.000 0.992 562 V HN 0.355 nan 8.190 nan 0.000 0.428 563 F N 5.433 125.388 119.950 0.008 0.000 2.421 563 F HA 0.562 5.091 4.527 0.003 0.000 0.358 563 F C 0.081 175.845 175.800 -0.060 0.000 1.115 563 F CA -0.240 57.678 58.000 -0.138 0.000 1.160 563 F CB 0.381 39.084 39.000 -0.495 0.000 1.123 563 F HN 0.446 nan 8.300 nan 0.000 0.508 564 K N 7.595 127.694 120.400 -0.502 0.000 2.579 564 K HA 0.514 4.836 4.320 0.004 0.000 0.250 564 K C -2.260 174.139 176.600 -0.334 0.000 0.952 564 K CA -0.899 55.189 56.287 -0.331 0.000 0.857 564 K CB 1.256 33.736 32.500 -0.034 0.000 1.123 564 K HN 0.711 nan 8.250 nan 0.000 0.433 565 L N 6.258 127.200 121.223 -0.468 0.000 2.349 565 L HA 0.700 5.042 4.340 0.004 0.000 0.278 565 L C -1.673 175.157 176.870 -0.067 0.000 0.996 565 L CA -0.106 54.497 54.840 -0.394 0.000 0.825 565 L CB 0.669 42.335 42.059 -0.656 0.000 1.243 565 L HN 0.731 nan 8.230 nan 0.000 0.412 566 W N 4.186 125.286 121.300 -0.333 0.000 3.047 566 W HA 0.830 5.493 4.660 0.005 0.000 0.341 566 W C -1.784 174.547 176.519 -0.314 0.000 1.225 566 W CA -1.150 56.013 57.345 -0.304 0.000 1.150 566 W CB 0.732 30.029 29.460 -0.271 0.000 1.470 566 W HN 0.338 nan 8.180 nan 0.000 0.578 567 I N 2.851 123.367 120.570 -0.090 0.000 2.441 567 I HA 0.245 4.417 4.170 0.004 0.000 0.295 567 I C -0.514 175.420 176.117 -0.305 0.000 0.994 567 I CA -1.089 60.039 61.300 -0.285 0.000 1.144 567 I CB 1.366 39.210 38.000 -0.260 0.000 1.314 567 I HN 0.399 nan 8.210 nan 0.000 0.445 568 N N 5.444 123.943 118.700 -0.335 0.000 2.425 568 N HA 0.256 4.998 4.740 0.004 0.000 0.268 568 N C 0.159 175.485 175.510 -0.305 0.000 0.991 568 N CA -0.463 52.449 53.050 -0.230 0.000 0.931 568 N CB 1.361 39.769 38.487 -0.133 0.000 1.130 568 N HN 0.577 nan 8.380 nan 0.000 0.493 569 H N 1.133 120.211 119.070 0.013 0.000 2.575 569 H HA 0.180 4.738 4.556 0.003 0.000 0.267 569 H C 1.378 176.700 175.328 -0.009 0.000 0.966 569 H CA 0.465 56.520 56.048 0.011 0.000 1.165 569 H CB 0.664 30.445 29.762 0.032 0.000 1.433 569 H HN 0.848 nan 8.280 nan 0.000 0.544 570 G N 0.552 109.385 108.800 0.056 0.000 2.756 570 G HA2 -0.021 3.941 3.960 0.004 0.000 0.678 570 G HA3 -0.021 3.941 3.960 0.004 0.000 0.678 570 G C -0.335 174.576 174.900 0.018 0.000 1.349 570 G CA -0.429 44.683 45.100 0.021 0.000 0.847 570 G HN 0.545 nan 8.290 nan 0.000 0.548 571 A N 0.092 122.910 122.820 -0.005 0.000 2.322 571 A HA 0.785 5.107 4.320 0.004 0.000 0.269 571 A C 1.375 178.952 177.584 -0.011 0.000 1.094 571 A CA 0.836 52.862 52.037 -0.018 0.000 0.807 571 A CB 0.141 19.125 19.000 -0.026 0.000 1.047 571 A HN 1.902 nan 8.150 nan 0.000 0.487 572 R N -0.708 119.781 120.500 -0.018 0.000 3.322 572 R HA -0.128 4.214 4.340 0.004 0.000 0.253 572 R C -2.209 174.084 176.300 -0.012 0.000 0.987 572 R CA 0.654 56.744 56.100 -0.017 0.000 0.666 572 R CB -1.951 28.339 30.300 -0.017 0.000 1.072 572 R HN 0.707 nan 8.270 nan 0.000 0.447 573 P HA 0.009 nan 4.420 nan 0.000 0.272 573 P C -0.580 176.705 177.300 -0.024 0.000 1.223 573 P CA 0.228 63.326 63.100 -0.004 0.000 0.784 573 P CB 0.847 32.553 31.700 0.011 0.000 0.923 574 E N 2.028 122.213 120.200 -0.025 0.000 2.220 574 E HA 0.166 4.518 4.350 0.004 0.000 0.256 574 E C -0.362 176.213 176.600 -0.042 0.000 0.881 574 E CA -0.601 55.779 56.400 -0.034 0.000 0.766 574 E CB 0.059 29.744 29.700 -0.026 0.000 1.187 574 E HN 0.385 nan 8.360 nan 0.000 0.419 575 N N 2.465 121.128 118.700 -0.061 0.000 2.735 575 N HA -0.234 4.508 4.740 0.004 0.000 0.248 575 N C -1.113 174.354 175.510 -0.071 0.000 1.083 575 N CA 0.950 53.956 53.050 -0.073 0.000 0.703 575 N CB -0.946 37.506 38.487 -0.058 0.000 1.005 575 N HN 0.588 nan 8.380 nan 0.000 0.550 576 A N 0.160 122.931 122.820 -0.083 0.000 2.327 576 A HA 0.551 4.873 4.320 0.004 0.000 0.255 576 A C 0.597 178.116 177.584 -0.108 0.000 1.099 576 A CA 0.619 52.613 52.037 -0.071 0.000 0.801 576 A CB 0.470 19.420 19.000 -0.083 0.000 1.062 576 A HN 0.603 nan 8.150 nan 0.000 0.496 577 Q N -1.194 118.588 119.800 -0.030 0.000 2.590 577 Q HA 0.713 5.055 4.340 0.004 0.000 0.295 577 Q C -1.633 174.475 176.000 0.181 0.000 0.973 577 Q CA -0.854 54.921 55.803 -0.047 0.000 0.768 577 Q CB 1.579 30.275 28.738 -0.069 0.000 1.479 577 Q HN 1.163 nan 8.270 nan 0.000 0.419 578 Y N -2.352 118.029 120.300 0.135 0.000 2.609 578 Y HA 0.906 5.458 4.550 0.003 0.000 0.336 578 Y C -2.010 173.997 175.900 0.177 0.000 1.129 578 Y CA -0.842 57.403 58.100 0.242 0.000 1.040 578 Y CB 1.580 40.281 38.460 0.403 0.000 1.310 578 Y HN 0.961 nan 8.280 nan 0.000 0.460 579 A N 2.512 125.622 122.820 0.485 0.000 2.466 579 A HA 0.684 5.006 4.320 0.004 0.000 0.284 579 A C -2.237 175.596 177.584 0.416 0.000 1.049 579 A CA -0.645 51.573 52.037 0.302 0.000 0.760 579 A CB 0.291 19.380 19.000 0.148 0.000 1.274 579 A HN 1.383 nan 8.150 nan 0.000 0.412 580 Y N 0.210 120.663 120.300 0.255 0.000 2.504 580 Y HA 0.827 5.378 4.550 0.003 0.000 0.344 580 Y C -1.263 174.697 175.900 0.100 0.000 1.023 580 Y CA -1.578 56.547 58.100 0.042 0.000 1.020 580 Y CB 1.217 39.641 38.460 -0.060 0.000 1.282 580 Y HN 0.443 nan 8.280 nan 0.000 0.454 581 I N 4.555 125.256 120.570 0.218 0.000 2.355 581 I HA 0.395 4.568 4.170 0.004 0.000 0.288 581 I C -0.770 175.439 176.117 0.152 0.000 0.999 581 I CA -1.212 60.202 61.300 0.191 0.000 1.163 581 I CB 1.709 39.885 38.000 0.293 0.000 1.316 581 I HN 0.493 nan 8.210 nan 0.000 0.454 582 V N 7.817 127.806 119.914 0.126 0.000 2.498 582 V HA 0.289 4.411 4.120 0.004 0.000 0.279 582 V C 0.111 176.125 176.094 -0.134 0.000 1.048 582 V CA -0.319 61.997 62.300 0.027 0.000 0.967 582 V CB 1.374 33.359 31.823 0.271 0.000 0.988 582 V HN 0.477 nan 8.190 nan 0.000 0.473 583 L N 7.781 128.843 121.223 -0.268 0.000 2.384 583 L HA 0.422 4.764 4.340 0.004 0.000 0.261 583 L C -2.606 174.085 176.870 -0.298 0.000 1.024 583 L CA -1.496 53.162 54.840 -0.303 0.000 0.899 583 L CB 1.629 43.439 42.059 -0.416 0.000 1.243 583 L HN 0.457 nan 8.230 nan 0.000 0.449 584 P HA 0.289 nan 4.420 nan 0.000 0.280 584 P C 0.709 177.925 177.300 -0.140 0.000 1.244 584 P CA 0.040 62.959 63.100 -0.303 0.000 0.784 584 P CB 1.387 32.676 31.700 -0.685 0.000 0.913 585 G N 2.771 111.535 108.800 -0.059 0.000 2.165 585 G HA2 -0.164 3.798 3.960 0.004 0.000 0.226 585 G HA3 -0.164 3.798 3.960 0.004 0.000 0.226 585 G C -0.181 174.692 174.900 -0.046 0.000 1.035 585 G CA -0.666 44.430 45.100 -0.006 0.000 0.744 585 G HN 0.428 nan 8.290 nan 0.000 0.501 586 I N 1.430 121.947 120.570 -0.089 0.000 2.322 586 I HA 0.198 4.371 4.170 0.004 0.000 0.292 586 I C 0.895 176.966 176.117 -0.078 0.000 1.060 586 I CA -0.462 60.772 61.300 -0.110 0.000 1.309 586 I CB 0.826 38.727 38.000 -0.165 0.000 1.415 586 I HN 0.070 nan 8.210 nan 0.000 0.492 587 N N 5.551 124.215 118.700 -0.060 0.000 2.395 587 N HA 0.033 4.776 4.740 0.004 0.000 0.175 587 N C 0.161 175.647 175.510 -0.040 0.000 1.029 587 N CA 0.673 53.698 53.050 -0.042 0.000 0.897 587 N CB 0.643 39.114 38.487 -0.026 0.000 0.991 587 N HN 0.539 nan 8.380 nan 0.000 0.441 588 K N -0.149 120.218 120.400 -0.056 0.000 2.468 588 K HA 0.300 4.623 4.320 0.004 0.000 0.252 588 K C -2.129 174.422 176.600 -0.083 0.000 0.932 588 K CA -1.780 54.479 56.287 -0.046 0.000 0.794 588 K CB 2.969 35.447 32.500 -0.036 0.000 1.241 588 K HN -0.327 nan 8.250 nan 0.000 0.428 589 P HA -0.202 nan 4.420 nan 0.000 0.218 589 P C 0.200 177.374 177.300 -0.210 0.000 1.146 589 P CA 1.283 64.314 63.100 -0.116 0.000 0.813 589 P CB 0.288 32.040 31.700 0.087 0.000 0.778 590 E N -0.200 119.938 120.200 -0.103 0.000 2.209 590 E HA -0.205 4.147 4.350 0.004 0.000 0.196 590 E C 1.752 178.269 176.600 -0.139 0.000 0.993 590 E CA 0.901 57.247 56.400 -0.090 0.000 0.819 590 E CB -0.427 29.248 29.700 -0.040 0.000 0.745 590 E HN 0.480 nan 8.360 nan 0.000 0.477 591 E N 0.357 120.458 120.200 -0.164 0.000 2.204 591 E HA -0.130 4.223 4.350 0.004 0.000 0.194 591 E C 2.041 178.494 176.600 -0.245 0.000 0.989 591 E CA 1.034 57.334 56.400 -0.166 0.000 0.824 591 E CB -0.008 29.605 29.700 -0.144 0.000 0.756 591 E HN 0.499 nan 8.360 nan 0.000 0.477 592 I N -2.437 117.879 120.570 -0.423 0.000 4.187 592 I HA 0.141 4.313 4.170 0.004 0.000 0.326 592 I C 2.139 177.824 176.117 -0.720 0.000 1.302 592 I CA -0.186 60.759 61.300 -0.592 0.000 1.196 592 I CB 0.027 37.553 38.000 -0.790 0.000 1.095 592 I HN -0.160 nan 8.210 nan 0.000 0.411 593 K N 2.948 122.953 120.400 -0.659 0.000 2.074 593 K HA -0.187 4.136 4.320 0.004 0.000 0.209 593 K C 1.618 178.178 176.600 -0.066 0.000 1.048 593 K CA 2.400 58.491 56.287 -0.327 0.000 0.926 593 K CB -0.032 32.430 32.500 -0.064 0.000 0.713 593 K HN 0.430 nan 8.250 nan 0.000 0.444 594 K N 0.085 120.441 120.400 -0.073 0.000 2.981 594 K HA 0.045 4.367 4.320 0.004 0.000 0.213 594 K C 0.445 177.031 176.600 -0.024 0.000 1.154 594 K CA -0.278 56.004 56.287 -0.009 0.000 1.111 594 K CB -0.580 nan 32.500 nan 0.000 0.975 594 K HN 0.327 nan 8.250 nan 0.000 0.462 595 Y N 1.028 121.202 120.300 -0.211 0.000 2.220 595 Y HA -0.187 4.367 4.550 0.008 0.000 0.291 595 Y C 2.600 178.323 175.900 -0.294 0.000 1.129 595 Y CA 2.044 59.954 58.100 -0.316 0.000 1.161 595 Y CB -0.613 37.537 38.460 -0.516 0.000 0.997 595 Y HN 0.532 nan 8.280 nan 0.000 0.522 596 N N 0.129 118.696 118.700 -0.223 0.000 2.106 596 N HA -0.310 4.433 4.740 0.004 0.000 0.200 596 N C 2.025 177.390 175.510 -0.242 0.000 1.014 596 N CA 2.221 55.195 53.050 -0.128 0.000 0.891 596 N CB -2.087 nan 38.487 nan 0.000 1.069 596 N HN 0.532 nan 8.380 nan 0.000 0.490 597 G N -1.451 107.244 108.800 -0.176 0.000 2.807 597 G HA2 0.188 4.150 3.960 0.004 0.000 0.207 597 G HA3 0.188 4.150 3.960 0.004 0.000 0.207 597 G C 1.158 175.911 174.900 -0.245 0.000 1.151 597 G CA 1.985 46.986 45.100 -0.164 0.000 0.800 597 G HN 1.143 nan 8.290 nan 0.000 0.523 598 T N -4.524 109.779 114.554 -0.419 0.000 3.186 598 T HA 0.598 4.950 4.350 0.004 0.000 0.292 598 T C 0.833 175.130 174.700 -0.671 0.000 0.915 598 T CA 0.401 62.235 62.100 -0.444 0.000 0.902 598 T CB 0.378 69.051 68.868 -0.324 0.000 1.192 598 T HN 0.363 nan 8.240 nan 0.000 0.563 599 A N 2.826 125.113 122.820 -0.888 0.000 2.445 599 A HA 0.629 4.951 4.320 0.004 0.000 0.242 599 A C -2.382 174.885 177.584 -0.529 0.000 1.075 599 A CA -1.076 50.423 52.037 -0.896 0.000 0.777 599 A CB -0.350 18.151 19.000 -0.833 0.000 1.013 599 A HN 0.299 nan 8.150 nan 0.000 0.493 600 P HA 0.182 nan 4.420 nan 0.000 0.269 600 P C -0.739 176.404 177.300 -0.261 0.000 1.209 600 P CA 0.115 62.902 63.100 -0.521 0.000 0.776 600 P CB 0.434 31.852 31.700 -0.470 0.000 0.876 601 K N 1.297 121.576 120.400 -0.202 0.000 2.211 601 K HA 0.354 4.676 4.320 0.004 0.000 0.275 601 K C -0.670 175.893 176.600 -0.062 0.000 1.024 601 K CA -0.847 55.397 56.287 -0.072 0.000 0.887 601 K CB 0.966 33.478 32.500 0.020 0.000 1.084 601 K HN 0.141 nan 8.250 nan 0.000 0.463 602 V N 5.719 125.593 119.914 -0.067 0.000 2.439 602 V HA 0.003 4.125 4.120 0.004 0.000 0.271 602 V C 1.296 177.339 176.094 -0.085 0.000 1.040 602 V CA 0.093 62.324 62.300 -0.115 0.000 1.002 602 V CB 0.341 32.107 31.823 -0.094 0.000 1.000 602 V HN 0.751 nan 8.190 nan 0.000 0.477 603 L N 4.155 125.315 121.223 -0.105 0.000 2.249 603 L HA 0.402 4.745 4.340 0.004 0.000 0.207 603 L C 0.951 177.771 176.870 -0.083 0.000 1.090 603 L CA 1.034 55.829 54.840 -0.075 0.000 0.802 603 L CB -0.030 41.988 42.059 -0.068 0.000 0.947 603 L HN 0.766 nan 8.230 nan 0.000 0.453 604 A N -0.471 122.280 122.820 -0.115 0.000 2.604 604 A HA 0.622 4.944 4.320 0.004 0.000 0.295 604 A C -1.364 176.153 177.584 -0.110 0.000 1.067 604 A CA -0.424 51.555 52.037 -0.097 0.000 0.683 604 A CB 1.267 20.210 19.000 -0.095 0.000 1.281 604 A HN 0.011 nan 8.150 nan 0.000 0.407 605 N N 0.560 119.209 118.700 -0.085 0.000 2.751 605 N HA 0.409 5.151 4.740 0.004 0.000 0.234 605 N C -0.765 174.696 175.510 -0.082 0.000 1.403 605 N CA 0.605 53.601 53.050 -0.090 0.000 0.747 605 N CB 1.121 39.544 38.487 -0.107 0.000 1.326 605 N HN 1.097 nan 8.380 nan 0.000 0.532 606 T N -1.265 113.252 114.554 -0.062 0.000 2.888 606 T HA 0.371 4.723 4.350 0.004 0.000 0.288 606 T C 1.128 175.772 174.700 -0.093 0.000 1.063 606 T CA -0.629 61.428 62.100 -0.072 0.000 1.010 606 T CB 0.835 69.675 68.868 -0.046 0.000 1.214 606 T HN 0.149 nan 8.240 nan 0.000 0.533 607 N N -0.094 118.522 118.700 -0.142 0.000 2.573 607 N HA -0.055 4.687 4.740 0.004 0.000 0.187 607 N C 1.260 176.640 175.510 -0.216 0.000 1.107 607 N CA 0.737 53.631 53.050 -0.260 0.000 0.918 607 N CB -0.378 37.969 38.487 -0.233 0.000 0.966 607 N HN 0.729 nan 8.380 nan 0.000 0.448 608 Q N -1.106 118.679 119.800 -0.023 0.000 2.378 608 Q HA 0.306 4.649 4.340 0.004 0.000 0.229 608 Q C -0.605 175.516 176.000 0.202 0.000 0.882 608 Q CA -0.005 55.858 55.803 0.101 0.000 0.936 608 Q CB 0.854 29.629 28.738 0.063 0.000 1.092 608 Q HN 0.303 nan 8.270 nan 0.000 0.535 609 L N 0.536 121.831 121.223 0.120 0.000 2.588 609 L HA 0.334 4.676 4.340 0.004 0.000 0.263 609 L C -2.120 174.723 176.870 -0.044 0.000 0.935 609 L CA -0.188 54.630 54.840 -0.036 0.000 0.891 609 L CB 2.149 44.124 42.059 -0.141 0.000 1.318 609 L HN -0.127 nan 8.230 nan 0.000 0.409 610 Q N 3.846 123.613 119.800 -0.054 0.000 2.310 610 Q HA 0.926 5.268 4.340 0.004 0.000 0.270 610 Q C -1.200 174.787 176.000 -0.022 0.000 1.025 610 Q CA -0.636 55.177 55.803 0.017 0.000 0.772 610 Q CB 2.410 31.274 28.738 0.209 0.000 1.253 610 Q HN 0.899 nan 8.270 nan 0.000 0.450 611 A N 1.808 124.480 122.820 -0.248 0.000 2.587 611 A HA 0.876 5.198 4.320 0.004 0.000 0.293 611 A C -1.443 175.859 177.584 -0.469 0.000 1.087 611 A CA -0.526 51.325 52.037 -0.309 0.000 0.692 611 A CB 1.809 20.694 19.000 -0.192 0.000 1.291 611 A HN 0.405 nan 8.150 nan 0.000 0.407 612 V N 0.905 120.596 119.914 -0.371 0.000 2.888 612 V HA 0.515 4.638 4.120 0.004 0.000 0.309 612 V C -1.606 174.534 176.094 0.077 0.000 1.114 612 V CA -0.491 61.677 62.300 -0.220 0.000 0.940 612 V CB 2.001 33.632 31.823 -0.321 0.000 1.021 612 V HN 0.937 nan 8.190 nan 0.000 0.426 613 Y N 3.520 123.766 120.300 -0.091 0.000 2.341 613 Y HA 0.570 5.120 4.550 0.001 0.000 0.338 613 Y C -0.471 175.338 175.900 -0.152 0.000 0.965 613 Y CA -0.835 57.227 58.100 -0.064 0.000 1.108 613 Y CB 1.205 39.623 38.460 -0.070 0.000 1.180 613 Y HN 0.751 nan 8.280 nan 0.000 0.458 614 H N 7.366 125.970 119.070 -0.777 0.000 2.673 614 H HA 0.160 4.720 4.556 0.007 0.000 0.293 614 H C 0.734 175.441 175.328 -1.036 0.000 1.065 614 H CA 0.003 55.519 56.048 -0.888 0.000 1.236 614 H CB 1.383 30.599 29.762 -0.910 0.000 1.389 614 H HN 0.922 nan 8.280 nan 0.000 0.481 615 Q N 3.051 122.214 119.800 -1.062 0.000 2.002 615 Q HA -0.161 4.181 4.340 0.004 0.000 0.204 615 Q C 1.278 177.115 176.000 -0.272 0.000 0.988 615 Q CA 1.498 56.888 55.803 -0.688 0.000 0.843 615 Q CB 0.368 28.870 28.738 -0.393 0.000 0.908 615 Q HN 0.691 nan 8.270 nan 0.000 0.420 616 Q N 0.018 119.708 119.800 -0.183 0.000 2.181 616 Q HA -0.070 4.273 4.340 0.004 0.000 0.205 616 Q C 2.123 178.152 176.000 0.047 0.000 0.980 616 Q CA 0.966 56.759 55.803 -0.016 0.000 0.862 616 Q CB -0.110 28.638 28.738 0.017 0.000 0.905 616 Q HN 0.414 nan 8.270 nan 0.000 0.429 617 L N 0.050 121.343 121.223 0.116 0.000 2.567 617 L HA 0.018 4.360 4.340 0.004 0.000 0.225 617 L C 0.111 176.952 176.870 -0.048 0.000 1.119 617 L CA -0.096 54.703 54.840 -0.068 0.000 0.871 617 L CB 0.102 41.941 42.059 -0.366 0.000 1.036 617 L HN 0.142 nan 8.230 nan 0.000 0.459 618 D N 1.249 121.625 120.400 -0.040 0.000 2.697 618 D HA -0.256 4.387 4.640 0.004 0.000 0.235 618 D C -0.119 176.233 176.300 0.087 0.000 1.167 618 D CA 0.881 54.915 54.000 0.057 0.000 0.656 618 D CB -0.385 40.493 40.800 0.131 0.000 1.025 618 D HN 0.236 nan 8.370 nan 0.000 0.419 619 M N -0.026 119.593 119.600 0.031 0.000 2.518 619 M HA 0.564 5.046 4.480 0.004 0.000 0.300 619 M C -1.549 174.882 176.300 0.218 0.000 1.175 619 M CA -0.869 54.477 55.300 0.076 0.000 0.890 619 M CB 2.200 34.768 32.600 -0.054 0.000 1.710 619 M HN -0.174 nan 8.290 nan 0.000 0.453 620 V N 3.534 123.592 119.914 0.241 0.000 2.604 620 V HA 0.500 4.622 4.120 0.004 0.000 0.305 620 V C -0.991 175.255 176.094 0.254 0.000 1.043 620 V CA -0.529 61.937 62.300 0.278 0.000 0.888 620 V CB 2.119 34.082 31.823 0.233 0.000 0.995 620 V HN 0.874 nan 8.190 nan 0.000 0.429 621 Q N 2.730 122.708 119.800 0.296 0.000 2.321 621 Q HA 0.820 5.163 4.340 0.004 0.000 0.270 621 Q C -0.813 175.397 176.000 0.349 0.000 1.032 621 Q CA -0.525 55.474 55.803 0.327 0.000 0.784 621 Q CB 2.631 31.616 28.738 0.411 0.000 1.264 621 Q HN 0.905 nan 8.270 nan 0.000 0.448 622 A N 2.985 125.980 122.820 0.291 0.000 2.486 622 A HA 0.697 5.019 4.320 0.004 0.000 0.300 622 A C -1.289 176.348 177.584 0.088 0.000 1.048 622 A CA -0.591 51.532 52.037 0.143 0.000 0.696 622 A CB 1.267 20.228 19.000 -0.065 0.000 1.278 622 A HN 0.589 nan 8.150 nan 0.000 0.405 623 I N 2.217 122.745 120.570 -0.069 0.000 2.359 623 I HA 0.317 4.489 4.170 0.004 0.000 0.284 623 I C -1.291 174.593 176.117 -0.389 0.000 1.018 623 I CA -0.373 60.831 61.300 -0.161 0.000 1.173 623 I CB 0.264 38.104 38.000 -0.267 0.000 1.326 623 I HN 0.500 nan 8.210 nan 0.000 0.462 624 F N 5.827 125.732 119.950 -0.074 0.000 2.334 624 F HA 0.291 4.821 4.527 0.004 0.000 0.367 624 F C 0.871 176.633 175.800 -0.064 0.000 1.115 624 F CA -0.373 57.610 58.000 -0.028 0.000 1.116 624 F CB 0.627 39.670 39.000 0.071 0.000 1.230 624 F HN 0.342 nan 8.300 nan 0.000 0.484 625 Y N 0.498 120.826 120.300 0.046 0.000 2.457 625 Y HA -0.001 4.550 4.550 0.003 0.000 0.292 625 Y C 1.437 177.363 175.900 0.042 0.000 1.125 625 Y CA 0.486 58.467 58.100 -0.198 0.000 1.254 625 Y CB -0.079 38.143 38.460 -0.397 0.000 1.012 625 Y HN 0.469 nan 8.280 nan 0.000 0.555 626 T N -3.267 111.442 114.554 0.258 0.000 2.841 626 T HA 0.771 5.123 4.350 0.004 0.000 0.296 626 T C -0.347 174.489 174.700 0.227 0.000 1.166 626 T CA -0.870 61.354 62.100 0.207 0.000 1.007 626 T CB 1.418 70.373 68.868 0.145 0.000 1.253 626 T HN 0.098 nan 8.240 nan 0.000 0.511 627 A N 0.034 122.944 122.820 0.150 0.000 2.520 627 A HA 0.665 4.987 4.320 0.004 0.000 0.235 627 A C 0.902 178.568 177.584 0.137 0.000 1.065 627 A CA 0.539 52.632 52.037 0.092 0.000 0.764 627 A CB -0.782 18.249 19.000 0.051 0.000 1.002 627 A HN 1.888 nan 8.150 nan 0.000 0.502 628 G N 0.698 109.566 108.800 0.113 0.000 2.430 628 G HA2 0.561 4.523 3.960 0.004 0.000 0.300 628 G HA3 0.561 4.523 3.960 0.004 0.000 0.300 628 G C -1.174 173.847 174.900 0.201 0.000 1.330 628 G CA -0.264 44.963 45.100 0.212 0.000 0.813 628 G HN 1.100 nan 8.290 nan 0.000 0.487 629 K N -1.465 119.087 120.400 0.252 0.000 2.400 629 K HA 0.902 5.224 4.320 0.004 0.000 0.246 629 K C -1.755 174.995 176.600 0.250 0.000 0.995 629 K CA -1.037 55.380 56.287 0.215 0.000 0.840 629 K CB 2.853 35.411 32.500 0.096 0.000 1.293 629 K HN 1.036 nan 8.250 nan 0.000 0.445 630 L N -0.293 121.049 121.223 0.199 0.000 2.513 630 L HA 0.435 4.777 4.340 0.004 0.000 0.261 630 L C -1.819 175.089 176.870 0.063 0.000 0.945 630 L CA 0.005 54.919 54.840 0.123 0.000 0.848 630 L CB 2.618 44.774 42.059 0.162 0.000 1.334 630 L HN 0.788 nan 8.230 nan 0.000 0.407 631 S N 3.139 118.847 115.700 0.013 0.000 2.472 631 S HA 0.931 5.403 4.470 0.004 0.000 0.303 631 S C -1.131 173.428 174.600 -0.069 0.000 1.099 631 S CA -0.549 57.639 58.200 -0.020 0.000 1.077 631 S CB 1.862 65.049 63.200 -0.022 0.000 1.031 631 S HN 0.888 nan 8.310 nan 0.000 0.487 632 V N 1.598 121.444 119.914 -0.113 0.000 2.950 632 V HA 0.628 4.750 4.120 0.004 0.000 0.295 632 V C -0.295 175.635 176.094 -0.273 0.000 1.297 632 V CA -0.027 62.132 62.300 -0.236 0.000 0.962 632 V CB 1.152 32.789 31.823 -0.309 0.000 1.081 632 V HN 1.740 nan 8.190 nan 0.000 0.432 633 A N 4.314 126.934 122.820 -0.333 0.000 2.596 633 A HA 0.157 4.480 4.320 0.004 0.000 0.300 633 A C 2.075 179.584 177.584 -0.126 0.000 1.495 633 A CA 2.092 53.981 52.037 -0.246 0.000 0.769 633 A CB -1.776 17.024 19.000 -0.333 0.000 1.047 633 A HN 3.087 nan 8.150 nan 0.000 0.436 634 G N -2.263 106.480 108.800 -0.094 0.000 2.179 634 G HA2 -0.164 3.799 3.960 0.004 0.000 0.260 634 G HA3 -0.164 3.799 3.960 0.004 0.000 0.260 634 G C 0.350 175.223 174.900 -0.046 0.000 0.977 634 G CA 0.824 45.890 45.100 -0.056 0.000 0.641 634 G HN 2.497 nan 8.290 nan 0.000 0.533 635 I N -3.316 117.220 120.570 -0.056 0.000 3.002 635 I HA 0.924 5.096 4.170 0.004 0.000 0.310 635 I C -0.674 175.427 176.117 -0.027 0.000 1.087 635 I CA -1.456 59.823 61.300 -0.034 0.000 1.017 635 I CB 2.361 40.346 38.000 -0.024 0.000 1.226 635 I HN 0.039 nan 8.210 nan 0.000 0.443 636 E N 3.829 124.024 120.200 -0.008 0.000 2.224 636 E HA 0.583 4.935 4.350 0.004 0.000 0.265 636 E C -1.690 174.924 176.600 0.023 0.000 0.878 636 E CA -0.757 55.649 56.400 0.009 0.000 0.759 636 E CB 2.152 31.856 29.700 0.007 0.000 1.164 636 E HN 0.663 nan 8.360 nan 0.000 0.414 637 I N 3.567 124.171 120.570 0.057 0.000 2.354 637 I HA 0.352 4.524 4.170 0.004 0.000 0.292 637 I C -0.108 176.042 176.117 0.056 0.000 0.989 637 I CA -0.485 60.855 61.300 0.066 0.000 1.188 637 I CB 1.657 39.741 38.000 0.140 0.000 1.342 637 I HN 0.519 nan 8.210 nan 0.000 0.457 638 E N 4.151 124.328 120.200 -0.038 0.000 2.293 638 E HA 0.522 4.874 4.350 0.004 0.000 0.270 638 E C -1.442 175.022 176.600 -0.227 0.000 0.879 638 E CA -0.525 55.813 56.400 -0.104 0.000 0.756 638 E CB 2.447 32.118 29.700 -0.047 0.000 1.208 638 E HN 0.535 nan 8.360 nan 0.000 0.428 639 T N 1.378 115.716 114.554 -0.360 0.000 2.893 639 T HA 0.201 4.553 4.350 0.004 0.000 0.291 639 T C -0.212 174.379 174.700 -0.181 0.000 1.028 639 T CA -0.569 61.327 62.100 -0.340 0.000 0.995 639 T CB 1.103 69.612 68.868 -0.599 0.000 1.051 639 T HN 0.591 nan 8.240 nan 0.000 0.470 640 D N 2.401 122.744 120.400 -0.096 0.000 2.349 640 D HA 0.195 4.837 4.640 0.004 0.000 0.214 640 D C 0.119 176.426 176.300 0.011 0.000 1.063 640 D CA 0.067 54.047 54.000 -0.032 0.000 0.847 640 D CB 0.351 41.140 40.800 -0.019 0.000 0.933 640 D HN 0.222 nan 8.370 nan 0.000 0.513 641 K N 0.312 120.725 120.400 0.021 0.000 2.508 641 K HA 0.450 4.772 4.320 0.004 0.000 0.260 641 K C -2.996 173.677 176.600 0.122 0.000 0.949 641 K CA -1.989 54.353 56.287 0.092 0.000 0.834 641 K CB 1.922 34.516 32.500 0.157 0.000 1.365 641 K HN -0.168 nan 8.250 nan 0.000 0.437 642 P HA 0.164 nan 4.420 nan 0.000 0.269 642 P C -0.485 176.967 177.300 0.254 0.000 1.209 642 P CA -0.241 63.027 63.100 0.279 0.000 0.776 642 P CB 0.446 32.361 31.700 0.358 0.000 0.876 643 C N -0.422 119.078 119.300 0.334 0.000 3.165 643 C HA 0.827 5.289 4.460 0.004 0.000 0.345 643 C C -1.524 173.671 174.990 0.342 0.000 1.367 643 C CA -1.038 58.143 59.018 0.272 0.000 1.205 643 C CB 0.714 28.651 27.740 0.328 0.000 1.447 643 C HN 0.649 nan 8.230 nan 0.000 0.451 644 A N 0.637 123.614 122.820 0.261 0.000 2.343 644 A HA 0.934 5.257 4.320 0.004 0.000 0.316 644 A C -0.374 177.367 177.584 0.260 0.000 1.104 644 A CA 0.081 52.264 52.037 0.243 0.000 0.768 644 A CB 1.090 20.180 19.000 0.150 0.000 1.213 644 A HN 2.522 nan 8.150 nan 0.000 0.456 645 V N 0.557 120.643 119.914 0.287 0.000 2.876 645 V HA 0.890 5.012 4.120 0.004 0.000 0.312 645 V C -1.130 175.108 176.094 0.241 0.000 1.085 645 V CA -0.919 61.544 62.300 0.270 0.000 0.945 645 V CB 1.565 33.562 31.823 0.289 0.000 1.017 645 V HN 1.279 nan 8.190 nan 0.000 0.428 646 L N 4.674 126.044 121.223 0.245 0.000 2.376 646 L HA 0.784 5.126 4.340 0.004 0.000 0.275 646 L C -1.056 175.987 176.870 0.289 0.000 0.987 646 L CA -0.253 54.710 54.840 0.204 0.000 0.828 646 L CB 1.320 43.433 42.059 0.090 0.000 1.249 646 L HN 0.745 nan 8.230 nan 0.000 0.409 647 I N 4.937 125.637 120.570 0.216 0.000 2.418 647 I HA 0.434 4.607 4.170 0.004 0.000 0.287 647 I C -0.340 175.849 176.117 0.120 0.000 1.008 647 I CA -0.708 60.709 61.300 0.196 0.000 1.104 647 I CB 1.664 39.757 38.000 0.155 0.000 1.264 647 I HN 0.568 nan 8.210 nan 0.000 0.438 648 K N 3.988 124.435 120.400 0.078 0.000 2.118 648 K HA 0.518 4.840 4.320 0.004 0.000 0.254 648 K C -0.465 175.993 176.600 -0.236 0.000 0.961 648 K CA -0.841 55.326 56.287 -0.200 0.000 0.876 648 K CB 0.877 33.113 32.500 -0.440 0.000 1.077 648 K HN 0.619 nan 8.250 nan 0.000 0.440 649 H N 0.390 119.521 119.070 0.102 0.000 2.748 649 H HA -0.145 4.413 4.556 0.003 0.000 0.322 649 H C 0.981 176.362 175.328 0.087 0.000 1.208 649 H CA 0.395 56.493 56.048 0.084 0.000 1.151 649 H CB -1.755 28.049 29.762 0.069 0.000 1.505 649 H HN 0.692 nan 8.280 nan 0.000 0.429 650 I N -2.719 117.959 120.570 0.179 0.000 2.700 650 I HA -0.123 4.049 4.170 0.004 0.000 0.261 650 I C 1.120 177.301 176.117 0.106 0.000 1.219 650 I CA 1.361 62.742 61.300 0.134 0.000 1.463 650 I CB 0.022 38.103 38.000 0.135 0.000 1.092 650 I HN 0.259 nan 8.210 nan 0.000 0.452 651 N N 1.613 120.391 118.700 0.130 0.000 2.546 651 N HA 0.350 5.092 4.740 0.004 0.000 0.286 651 N C 0.238 175.793 175.510 0.076 0.000 1.259 651 N CA 0.669 53.772 53.050 0.088 0.000 0.939 651 N CB 1.207 39.751 38.487 0.095 0.000 1.243 651 N HN 0.708 nan 8.380 nan 0.000 0.511 652 G N -0.657 108.194 108.800 0.085 0.000 2.609 652 G HA2 0.205 4.168 3.960 0.004 0.000 0.082 652 G HA3 0.205 4.168 3.960 0.004 0.000 0.082 652 G C -0.976 173.967 174.900 0.072 0.000 1.075 652 G CA -0.243 44.893 45.100 0.059 0.000 1.172 652 G HN 0.200 nan 8.290 nan 0.000 0.532 653 K N 0.912 121.351 120.400 0.066 0.000 2.167 653 K HA 0.574 4.896 4.320 0.004 0.000 0.275 653 K C 0.338 177.061 176.600 0.206 0.000 1.103 653 K CA 0.158 56.496 56.287 0.086 0.000 0.963 653 K CB -0.558 31.956 32.500 0.024 0.000 1.243 653 K HN 0.545 nan 8.250 nan 0.000 0.407 654 Q N 0.804 120.680 119.800 0.127 0.000 2.281 654 Q HA 0.301 4.644 4.340 0.004 0.000 0.267 654 Q C -0.507 175.521 176.000 0.048 0.000 1.053 654 Q CA -0.265 55.600 55.803 0.104 0.000 0.905 654 Q CB 1.119 29.893 28.738 0.059 0.000 1.195 654 Q HN 0.523 nan 8.270 nan 0.000 0.398 655 V N 5.276 125.209 119.914 0.032 0.000 2.417 655 V HA 0.473 4.595 4.120 0.004 0.000 0.291 655 V C -0.157 175.845 176.094 -0.152 0.000 1.024 655 V CA -0.653 61.568 62.300 -0.131 0.000 0.861 655 V CB 1.350 33.071 31.823 -0.170 0.000 0.985 655 V HN 0.622 nan 8.190 nan 0.000 0.436 656 I N 3.688 124.090 120.570 -0.280 0.000 2.493 656 I HA 0.479 4.652 4.170 0.004 0.000 0.298 656 I C -0.729 175.227 176.117 -0.268 0.000 0.998 656 I CA -0.370 60.859 61.300 -0.119 0.000 1.137 656 I CB 1.866 39.825 38.000 -0.070 0.000 1.310 656 I HN 0.461 nan 8.210 nan 0.000 0.445 657 W N 4.455 125.752 121.300 -0.005 0.000 2.702 657 W HA 0.758 5.419 4.660 0.003 0.000 0.331 657 W C -0.464 176.071 176.519 0.027 0.000 1.049 657 W CA -0.753 56.592 57.345 -0.000 0.000 1.230 657 W CB 2.251 31.713 29.460 0.003 0.000 1.408 657 W HN 0.470 nan 8.180 nan 0.000 0.492 658 A N 1.771 124.721 122.820 0.217 0.000 2.515 658 A HA 0.988 5.310 4.320 0.004 0.000 0.296 658 A C -1.489 176.254 177.584 0.265 0.000 1.094 658 A CA -0.543 51.622 52.037 0.214 0.000 0.718 658 A CB 1.834 20.906 19.000 0.121 0.000 1.307 658 A HN 0.737 nan 8.150 nan 0.000 0.408 659 A N 0.248 123.255 122.820 0.313 0.000 2.594 659 A HA 0.724 5.046 4.320 0.004 0.000 0.291 659 A C -1.877 175.753 177.584 0.077 0.000 1.105 659 A CA -0.313 51.854 52.037 0.216 0.000 0.694 659 A CB 1.664 20.720 19.000 0.093 0.000 1.291 659 A HN 0.836 nan 8.150 nan 0.000 0.410 660 D N 1.113 121.344 120.400 -0.281 0.000 2.464 660 D HA 0.512 5.154 4.640 0.004 0.000 0.243 660 D C -2.093 173.981 176.300 -0.375 0.000 1.104 660 D CA -1.827 51.827 54.000 -0.577 0.000 0.883 660 D CB 1.495 41.556 40.800 -1.232 0.000 1.050 660 D HN 0.048 nan 8.370 nan 0.000 0.524 661 P HA -0.048 nan 4.420 nan 0.000 0.221 661 P C 1.327 178.372 177.300 -0.425 0.000 1.145 661 P CA 0.763 63.574 63.100 -0.481 0.000 0.795 661 P CB 0.285 31.387 31.700 -0.997 0.000 0.775 662 L N -1.505 119.473 121.223 -0.408 0.000 2.478 662 L HA -0.004 4.338 4.340 0.004 0.000 0.223 662 L C 0.714 177.519 176.870 -0.108 0.000 1.140 662 L CA 0.437 55.162 54.840 -0.192 0.000 0.842 662 L CB -0.835 41.169 42.059 -0.092 0.000 0.953 662 L HN 0.003 nan 8.230 nan 0.000 0.452 663 Q N 0.232 119.944 119.800 -0.147 0.000 2.434 663 Q HA -0.314 4.028 4.340 0.004 0.000 0.299 663 Q C 1.108 177.078 176.000 -0.051 0.000 1.286 663 Q CA 1.076 56.835 55.803 -0.074 0.000 0.872 663 Q CB -1.029 27.746 28.738 0.062 0.000 1.193 663 Q HN 0.546 nan 8.270 nan 0.000 0.466 664 K N -0.360 119.978 120.400 -0.103 0.000 2.380 664 K HA 0.076 4.399 4.320 0.004 0.000 0.200 664 K C 0.146 176.720 176.600 -0.043 0.000 1.201 664 K CA -0.096 56.162 56.287 -0.048 0.000 0.916 664 K CB 0.685 33.170 32.500 -0.026 0.000 1.187 664 K HN 0.053 nan 8.250 nan 0.000 0.498 665 E N 1.475 121.613 120.200 -0.102 0.000 2.374 665 E HA 0.057 4.410 4.350 0.004 0.000 0.260 665 E C 0.261 176.935 176.600 0.123 0.000 1.101 665 E CA 0.132 56.538 56.400 0.010 0.000 0.907 665 E CB 1.404 31.141 29.700 0.062 0.000 1.014 665 E HN 0.168 nan 8.360 nan 0.000 0.427 666 K N 0.066 120.580 120.400 0.189 0.000 2.214 666 K HA 0.071 4.393 4.320 0.004 0.000 0.201 666 K C 0.809 177.550 176.600 0.236 0.000 1.049 666 K CA 0.782 57.179 56.287 0.183 0.000 0.978 666 K CB 0.445 33.000 32.500 0.091 0.000 0.842 666 K HN 0.681 nan 8.250 nan 0.000 0.474 667 T N -1.853 112.828 114.554 0.213 0.000 2.787 667 T HA 0.782 5.135 4.350 0.004 0.000 0.297 667 T C -1.293 173.445 174.700 0.064 0.000 1.221 667 T CA -0.954 61.164 62.100 0.030 0.000 1.006 667 T CB 2.307 71.156 68.868 -0.032 0.000 1.328 667 T HN 0.106 nan 8.240 nan 0.000 0.509 668 A N 0.111 122.856 122.820 -0.124 0.000 2.601 668 A HA 0.731 5.053 4.320 0.004 0.000 0.291 668 A C -1.670 175.834 177.584 -0.134 0.000 1.075 668 A CA -0.801 51.201 52.037 -0.057 0.000 0.671 668 A CB 1.444 20.460 19.000 0.026 0.000 1.277 668 A HN 1.131 nan 8.150 nan 0.000 0.417 669 V N 1.128 120.985 119.914 -0.094 0.000 2.487 669 V HA 0.582 4.704 4.120 0.004 0.000 0.298 669 V C -0.941 175.086 176.094 -0.111 0.000 1.028 669 V CA -0.443 61.796 62.300 -0.102 0.000 0.860 669 V CB 1.327 33.107 31.823 -0.072 0.000 0.991 669 V HN 0.803 nan 8.190 nan 0.000 0.427 670 L N 4.757 125.909 121.223 -0.119 0.000 2.296 670 L HA 0.711 5.053 4.340 0.004 0.000 0.286 670 L C 0.073 176.891 176.870 -0.087 0.000 1.023 670 L CA 0.557 55.326 54.840 -0.118 0.000 0.812 670 L CB 1.941 43.931 42.059 -0.115 0.000 1.223 670 L HN 0.700 nan 8.230 nan 0.000 0.421 671 S N 5.910 121.564 115.700 -0.076 0.000 2.482 671 S HA 0.684 5.156 4.470 0.004 0.000 0.303 671 S C -0.701 173.879 174.600 -0.033 0.000 1.091 671 S CA -0.551 57.619 58.200 -0.051 0.000 1.057 671 S CB 1.553 64.726 63.200 -0.045 0.000 1.031 671 S HN 0.369 nan 8.310 nan 0.000 0.485 672 I N 3.034 123.590 120.570 -0.024 0.000 2.390 672 I HA 0.383 4.556 4.170 0.004 0.000 0.283 672 I C 0.186 176.296 176.117 -0.012 0.000 1.016 672 I CA -0.372 60.921 61.300 -0.011 0.000 1.151 672 I CB 1.070 39.066 38.000 -0.007 0.000 1.293 672 I HN 0.592 nan 8.210 nan 0.000 0.458 673 R N 5.008 125.502 120.500 -0.009 0.000 2.255 673 R HA 0.229 4.572 4.340 0.004 0.000 0.326 673 R C -0.306 175.988 176.300 -0.010 0.000 0.986 673 R CA -0.522 55.572 56.100 -0.010 0.000 0.847 673 R CB 1.161 31.456 30.300 -0.009 0.000 1.111 673 R HN 0.584 nan 8.270 nan 0.000 0.452 674 D N 4.875 125.269 120.400 -0.011 0.000 2.383 674 D HA -0.025 4.617 4.640 0.004 0.000 0.252 674 D C 1.061 177.353 176.300 -0.013 0.000 1.166 674 D CA -0.326 53.667 54.000 -0.012 0.000 0.879 674 D CB 1.141 41.935 40.800 -0.010 0.000 1.164 674 D HN 0.418 nan 8.370 nan 0.000 0.462 675 L N 5.003 126.216 121.223 -0.015 0.000 2.083 675 L HA -0.133 4.209 4.340 0.004 0.000 0.209 675 L C 2.373 179.235 176.870 -0.013 0.000 1.083 675 L CA 1.345 56.176 54.840 -0.015 0.000 0.752 675 L CB -1.005 41.042 42.059 -0.019 0.000 0.899 675 L HN 0.515 nan 8.230 nan 0.000 0.433 676 K N -0.400 119.992 120.400 -0.013 0.000 2.001 676 K HA -0.123 4.199 4.320 0.004 0.000 0.208 676 K C 1.997 178.592 176.600 -0.009 0.000 1.048 676 K CA 1.990 58.271 56.287 -0.011 0.000 0.932 676 K CB -0.117 32.376 32.500 -0.011 0.000 0.715 676 K HN 0.497 nan 8.250 nan 0.000 0.437 677 T N -3.537 111.012 114.554 -0.009 0.000 3.054 677 T HA 0.132 4.485 4.350 0.004 0.000 0.259 677 T C 1.410 176.104 174.700 -0.009 0.000 1.092 677 T CA 1.166 63.261 62.100 -0.009 0.000 1.121 677 T CB 0.196 69.059 68.868 -0.009 0.000 0.912 677 T HN 0.398 nan 8.240 nan 0.000 0.489 678 G N 1.428 110.222 108.800 -0.009 0.000 2.199 678 G HA2 -0.228 3.734 3.960 0.004 0.000 0.254 678 G HA3 -0.228 3.734 3.960 0.004 0.000 0.254 678 G C 0.109 175.002 174.900 -0.010 0.000 0.982 678 G CA 0.010 45.105 45.100 -0.009 0.000 0.632 678 G HN 0.582 nan 8.290 nan 0.000 0.529 679 K N 1.767 122.160 120.400 -0.010 0.000 2.416 679 K HA 0.392 4.714 4.320 0.004 0.000 0.283 679 K C -0.035 176.557 176.600 -0.013 0.000 1.037 679 K CA 0.566 56.846 56.287 -0.012 0.000 0.995 679 K CB 0.703 33.197 32.500 -0.011 0.000 0.938 679 K HN 0.250 nan 8.250 nan 0.000 0.475 680 T N 3.506 118.051 114.554 -0.015 0.000 2.809 680 T HA 0.268 4.621 4.350 0.004 0.000 0.284 680 T C -0.079 174.608 174.700 -0.021 0.000 0.992 680 T CA -0.811 61.278 62.100 -0.017 0.000 0.957 680 T CB 0.920 69.778 68.868 -0.018 0.000 0.942 680 T HN 0.295 nan 8.240 nan 0.000 0.439 681 N N 3.119 121.806 118.700 -0.023 0.000 2.426 681 N HA 0.347 5.089 4.740 0.004 0.000 0.275 681 N C -0.331 175.158 175.510 -0.036 0.000 1.019 681 N CA -0.453 52.579 53.050 -0.029 0.000 0.941 681 N CB 1.647 40.118 38.487 -0.027 0.000 1.123 681 N HN 0.382 nan 8.380 nan 0.000 0.486 682 R N 1.047 121.522 120.500 -0.042 0.000 2.514 682 R HA 0.590 4.932 4.340 0.004 0.000 0.301 682 R C -0.824 175.438 176.300 -0.064 0.000 0.962 682 R CA -0.806 55.263 56.100 -0.052 0.000 0.882 682 R CB 1.761 32.032 30.300 -0.048 0.000 1.143 682 R HN 0.205 nan 8.270 nan 0.000 0.452 683 V N 2.448 122.315 119.914 -0.079 0.000 2.588 683 V HA 0.302 4.424 4.120 0.004 0.000 0.304 683 V C -0.351 175.671 176.094 -0.120 0.000 1.042 683 V CA -1.080 61.162 62.300 -0.097 0.000 0.877 683 V CB 1.776 33.536 31.823 -0.105 0.000 0.996 683 V HN 0.592 nan 8.190 nan 0.000 0.425 684 K N 4.158 124.482 120.400 -0.125 0.000 2.249 684 K HA 0.557 4.879 4.320 0.004 0.000 0.280 684 K C -0.845 175.630 176.600 -0.208 0.000 1.033 684 K CA -0.048 56.150 56.287 -0.149 0.000 0.946 684 K CB 0.692 33.119 32.500 -0.121 0.000 1.005 684 K HN 0.662 nan 8.250 nan 0.000 0.469 685 I N 4.311 124.704 120.570 -0.296 0.000 2.328 685 I HA 0.168 4.340 4.170 0.004 0.000 0.287 685 I C -0.563 175.250 176.117 -0.507 0.000 1.012 685 I CA -0.587 60.433 61.300 -0.466 0.000 1.195 685 I CB 1.402 38.959 38.000 -0.738 0.000 1.350 685 I HN 0.525 nan 8.210 nan 0.000 0.464 686 D N 7.542 127.731 120.400 -0.352 0.000 2.456 686 D HA 0.218 4.860 4.640 0.004 0.000 0.219 686 D C -0.368 175.820 176.300 -0.187 0.000 1.126 686 D CA -0.227 53.640 54.000 -0.223 0.000 0.890 686 D CB 0.832 41.549 40.800 -0.139 0.000 1.025 686 D HN 0.130 nan 8.370 nan 0.000 0.511 687 F N 2.515 122.429 119.950 -0.059 0.000 2.538 687 F HA 0.172 4.701 4.527 0.003 0.000 0.371 687 F C -1.535 174.217 175.800 -0.081 0.000 1.087 687 F CA -1.905 56.054 58.000 -0.068 0.000 1.250 687 F CB -0.052 38.918 39.000 -0.051 0.000 1.110 687 F HN 0.089 nan 8.300 nan 0.000 0.570 688 P HA 0.014 nan 4.420 nan 0.000 0.267 688 P C -0.593 176.718 177.300 0.020 0.000 1.200 688 P CA 0.057 63.151 63.100 -0.010 0.000 0.772 688 P CB 0.560 32.197 31.700 -0.105 0.000 0.855 689 Q N 1.733 121.548 119.800 0.025 0.000 2.486 689 Q HA 0.323 4.665 4.340 0.004 0.000 0.274 689 Q C 0.669 176.672 176.000 0.004 0.000 1.076 689 Q CA -0.670 55.146 55.803 0.023 0.000 0.872 689 Q CB 1.175 29.928 28.738 0.026 0.000 1.383 689 Q HN 0.498 nan 8.270 nan 0.000 0.478 690 Q N -0.100 119.686 119.800 -0.023 0.000 1.786 690 Q HA -0.328 4.014 4.340 0.004 0.000 0.369 690 Q C 1.008 176.793 176.000 -0.358 0.000 0.796 690 Q CA 1.971 57.712 55.803 -0.104 0.000 0.877 690 Q CB -1.259 27.414 28.738 -0.109 0.000 3.276 690 Q HN 0.661 nan 8.270 nan 0.000 0.718 691 E N 0.256 120.020 120.200 -0.727 0.000 2.333 691 E HA -0.055 4.297 4.350 0.004 0.000 0.198 691 E C 1.100 177.179 176.600 -0.867 0.000 1.007 691 E CA 1.338 56.930 56.400 -1.348 0.000 0.845 691 E CB -0.082 28.524 29.700 -1.823 0.000 0.766 691 E HN 0.357 nan 8.360 nan 0.000 0.507 692 F N 0.263 120.030 119.950 -0.305 0.000 2.641 692 F HA 0.369 4.898 4.527 0.003 0.000 0.302 692 F C 0.714 176.226 175.800 -0.479 0.000 1.098 692 F CA -0.566 57.227 58.000 -0.344 0.000 1.318 692 F CB 0.006 38.805 39.000 -0.335 0.000 1.035 692 F HN -0.152 nan 8.300 nan 0.000 0.551 693 A N 0.394 123.134 122.820 -0.132 0.000 2.522 693 A HA 0.444 4.767 4.320 0.004 0.000 0.256 693 A C 1.455 178.955 177.584 -0.140 0.000 1.086 693 A CA 0.930 52.916 52.037 -0.086 0.000 0.763 693 A CB -0.675 18.350 19.000 0.042 0.000 1.024 693 A HN 0.890 nan 8.150 nan 0.000 0.502 694 G N 1.071 109.737 108.800 -0.224 0.000 2.259 694 G HA2 0.177 4.140 3.960 0.004 0.000 0.217 694 G HA3 0.177 4.140 3.960 0.004 0.000 0.217 694 G C 0.661 175.359 174.900 -0.337 0.000 1.001 694 G CA 0.260 45.266 45.100 -0.157 0.000 0.627 694 G HN 2.095 nan 8.290 nan 0.000 0.501 695 A N 0.376 122.681 122.820 -0.859 0.000 2.386 695 A HA 0.657 4.979 4.320 0.004 0.000 0.246 695 A C 0.707 178.114 177.584 -0.294 0.000 1.089 695 A CA 1.279 52.762 52.037 -0.923 0.000 0.790 695 A CB 0.249 18.465 19.000 -1.307 0.000 1.042 695 A HN 0.751 nan 8.150 nan 0.000 0.497 696 T N 0.565 115.041 114.554 -0.131 0.000 2.889 696 T HA 0.441 4.793 4.350 0.004 0.000 0.291 696 T C -0.370 174.359 174.700 0.047 0.000 0.995 696 T CA -0.151 61.975 62.100 0.043 0.000 1.092 696 T CB 1.113 70.061 68.868 0.134 0.000 0.954 696 T HN 0.850 nan 8.240 nan 0.000 0.506 697 V N 3.289 123.247 119.914 0.073 0.000 2.540 697 V HA 0.461 4.583 4.120 0.004 0.000 0.302 697 V C -0.298 175.770 176.094 -0.043 0.000 1.035 697 V CA -0.891 61.407 62.300 -0.004 0.000 0.873 697 V CB 1.602 33.386 31.823 -0.064 0.000 0.992 697 V HN 0.952 nan 8.190 nan 0.000 0.428 698 E N 6.233 126.345 120.200 -0.147 0.000 2.229 698 E HA 0.374 4.727 4.350 0.004 0.000 0.283 698 E C -0.814 175.556 176.600 -0.383 0.000 1.030 698 E CA -0.600 55.489 56.400 -0.519 0.000 0.836 698 E CB 1.007 30.324 29.700 -0.638 0.000 1.068 698 E HN 0.756 nan 8.360 nan 0.000 0.401 699 L N 3.744 124.730 121.223 -0.395 0.000 2.416 699 L HA 0.419 4.761 4.340 0.004 0.000 0.272 699 L C 0.511 177.225 176.870 -0.261 0.000 1.161 699 L CA 0.373 55.047 54.840 -0.278 0.000 0.845 699 L CB 0.358 42.276 42.059 -0.235 0.000 1.119 699 L HN 0.731 nan 8.230 nan 0.000 0.464 700 K N 0.000 120.283 120.400 -0.195 0.000 2.780 700 K HA 0.000 4.322 4.320 0.004 0.000 0.191 700 K CA 0.000 nan 56.287 nan 0.000 0.838 700 K CB 0.000 nan 32.500 nan 0.000 1.064 700 K HN 0.000 nan 8.250 nan 0.000 0.543