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 3hky_1_A DATA FIRST_RESID 0 DATA SEQUENCE SSMSYTWTGA LITPCAAEES KLPINPLSNS LLRHHNMVYA TTSRSASLRQ DATA SEQUENCE KKVTFDRLQV LDDHYRDVLK EMKAKASTVK AKLLSIEEAC KLTPPHSAKS DATA SEQUENCE KFGYGAKDVR NLSSRAVNHI RSVWEDLLED TETPIDTTIM AKSEVFCVQP DATA SEQUENCE EKGGRKPARL IVFPDLGVRV CEKMALYDVV STLPQAVMGS SYGFQYSPKQ DATA SEQUENCE RVEFLVNTWK SKKCPMGFSY DTRCFDSTVT ESDIRVEESI YQCCDLAPEA DATA SEQUENCE RQAIRSLTER LYIGGPLTNS KGQNCGYRRC RASGVLTTSC GNTLTCYLKA DATA SEQUENCE TAACRAAKLQ DCTMLVNGDD LVVICESAGT QEDAAALRAF TEAMTRYSAP DATA SEQUENCE PGDPPQPEYD LELITSCSSN VSVAHDASGK RVYYLTRDPT TPLARAAWET DATA SEQUENCE ARHTPINSWL GNIIMYAPTL WARMILMTHF FSILLAQEQL EKALDCQIYG DATA SEQUENCE ACYSIEPLDL PQIIERLHGL SAFTLHSYSP GEINRVASCL RKLGVPPLRT DATA SEQUENCE WRHRARSVRA KLLSQGGRAA TCGRYLFNWA VRTKLKLTPI PAASQLDLSG DATA SEQUENCE WFVAGYSGGD IYHS 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.594 174.600 -0.009 0.000 1.055 0 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 0 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 1 S N 1.873 117.558 115.700 -0.025 0.000 3.590 1 S HA -0.109 4.370 4.470 0.014 0.000 0.527 1 S C -0.362 174.212 174.600 -0.043 0.000 0.745 1 S CA 0.149 58.324 58.200 -0.041 0.000 1.392 1 S CB -1.048 62.129 63.200 -0.037 0.000 0.906 1 S HN 0.349 nan 8.310 nan 0.000 0.760 2 M N 3.266 122.833 119.600 -0.056 0.000 2.233 2 M HA 0.196 4.684 4.480 0.014 0.000 0.350 2 M C 1.980 178.177 176.300 -0.172 0.000 1.176 2 M CA 0.552 55.808 55.300 -0.073 0.000 1.150 2 M CB 0.764 33.336 32.600 -0.048 0.000 1.530 2 M HN 0.759 nan 8.290 nan 0.000 0.459 3 S N 2.328 117.866 115.700 -0.270 0.000 2.382 3 S HA -0.090 4.388 4.470 0.014 0.000 0.228 3 S C 0.123 174.314 174.600 -0.682 0.000 1.027 3 S CA 0.977 58.894 58.200 -0.472 0.000 0.991 3 S CB -0.153 62.688 63.200 -0.598 0.000 0.823 3 S HN 0.636 nan 8.310 nan 0.000 0.469 4 Y N 0.798 120.922 120.300 -0.292 0.000 2.562 4 Y HA 0.564 5.118 4.550 0.008 0.000 0.345 4 Y C -0.027 175.552 175.900 -0.535 0.000 1.045 4 Y CA -0.816 56.981 58.100 -0.504 0.000 1.028 4 Y CB 2.095 40.098 38.460 -0.762 0.000 1.297 4 Y HN 0.163 nan 8.280 nan 0.000 0.463 5 T N -2.190 112.100 114.554 -0.439 0.000 2.893 5 T HA 0.713 5.071 4.350 0.014 0.000 0.291 5 T C -1.312 173.094 174.700 -0.490 0.000 1.028 5 T CA -0.805 61.086 62.100 -0.349 0.000 0.995 5 T CB 1.210 70.008 68.868 -0.116 0.000 1.051 5 T HN 0.553 nan 8.240 nan 0.000 0.470 6 W N 0.758 122.112 121.300 0.090 0.000 2.761 6 W HA 0.493 5.157 4.660 0.006 0.000 0.340 6 W C 1.392 177.939 176.519 0.047 0.000 1.072 6 W CA -0.735 56.647 57.345 0.062 0.000 1.215 6 W CB 2.192 31.672 29.460 0.032 0.000 1.420 6 W HN 0.912 nan 8.180 nan 0.000 0.519 7 T N -2.570 112.168 114.554 0.307 0.000 3.044 7 T HA 0.348 4.706 4.350 0.014 0.000 0.255 7 T C 1.391 176.176 174.700 0.141 0.000 1.073 7 T CA 0.997 63.202 62.100 0.175 0.000 1.125 7 T CB 0.118 69.067 68.868 0.135 0.000 0.908 7 T HN 1.155 nan 8.240 nan 0.000 0.480 8 G N 1.331 110.219 108.800 0.147 0.000 2.428 8 G HA2 0.085 4.053 3.960 0.014 0.000 0.199 8 G HA3 0.085 4.053 3.960 0.014 0.000 0.199 8 G C 0.400 175.324 174.900 0.040 0.000 1.005 8 G CA -0.150 44.993 45.100 0.072 0.000 0.671 8 G HN 1.059 nan 8.290 nan 0.000 0.485 9 A N 1.303 124.160 122.820 0.060 0.000 2.531 9 A HA 0.592 4.920 4.320 0.014 0.000 0.236 9 A C 0.809 178.399 177.584 0.009 0.000 1.062 9 A CA 0.325 52.385 52.037 0.037 0.000 0.760 9 A CB 0.092 19.124 19.000 0.054 0.000 0.995 9 A HN 0.871 nan 8.150 nan 0.000 0.501 10 L N 1.938 123.153 121.223 -0.013 0.000 2.418 10 L HA 0.288 4.636 4.340 0.014 0.000 0.265 10 L C 0.114 176.961 176.870 -0.039 0.000 1.143 10 L CA -0.354 54.458 54.840 -0.047 0.000 0.809 10 L CB 0.656 42.692 42.059 -0.040 0.000 1.124 10 L HN 0.562 nan 8.230 nan 0.000 0.456 11 I N 1.566 122.091 120.570 -0.075 0.000 2.452 11 I HA 0.089 4.267 4.170 0.014 0.000 0.287 11 I C 0.432 176.533 176.117 -0.027 0.000 1.079 11 I CA 0.094 61.365 61.300 -0.049 0.000 1.387 11 I CB 0.843 38.792 38.000 -0.084 0.000 1.404 11 I HN 0.658 nan 8.210 nan 0.000 0.522 12 T N 4.841 119.392 114.554 -0.004 0.000 2.918 12 T HA 0.628 4.986 4.350 0.014 0.000 0.286 12 T C -2.569 172.141 174.700 0.017 0.000 1.026 12 T CA -2.062 60.040 62.100 0.004 0.000 1.031 12 T CB 1.920 70.791 68.868 0.005 0.000 1.046 12 T HN 0.266 nan 8.240 nan 0.000 0.479 13 P HA 0.308 nan 4.420 nan 0.000 0.282 13 P C 0.657 177.976 177.300 0.031 0.000 1.259 13 P CA -0.811 62.307 63.100 0.031 0.000 0.826 13 P CB 0.925 32.644 31.700 0.032 0.000 1.064 14 C N -0.695 118.627 119.300 0.037 0.000 2.906 14 C HA 0.792 5.260 4.460 0.014 0.000 0.274 14 C C 0.749 175.756 174.990 0.029 0.000 1.257 14 C CA -0.071 58.966 59.018 0.032 0.000 1.695 14 C CB -1.141 26.622 27.740 0.038 0.000 1.958 14 C HN 0.697 nan 8.230 nan 0.000 0.619 15 A N 0.170 123.010 122.820 0.033 0.000 2.581 15 A HA 0.805 5.133 4.320 0.014 0.000 0.290 15 A C -0.359 177.249 177.584 0.039 0.000 1.119 15 A CA 0.017 52.073 52.037 0.033 0.000 0.670 15 A CB -0.216 18.805 19.000 0.034 0.000 1.280 15 A HN 1.346 nan 8.150 nan 0.000 0.425 16 A N 0.004 122.849 122.820 0.040 0.000 2.520 16 A HA 0.500 4.829 4.320 0.014 0.000 0.235 16 A C -0.004 177.618 177.584 0.063 0.000 1.065 16 A CA 0.519 52.585 52.037 0.048 0.000 0.764 16 A CB -0.277 18.750 19.000 0.045 0.000 1.002 16 A HN 0.622 nan 8.150 nan 0.000 0.502 17 E N 0.886 121.129 120.200 0.072 0.000 2.176 17 E HA 0.313 4.671 4.350 0.014 0.000 0.267 17 E C -0.837 175.839 176.600 0.127 0.000 0.893 17 E CA -0.450 56.005 56.400 0.092 0.000 0.761 17 E CB 1.862 31.608 29.700 0.076 0.000 1.133 17 E HN 0.756 nan 8.360 nan 0.000 0.409 18 E N 1.317 121.627 120.200 0.184 0.000 2.259 18 E HA 0.118 4.476 4.350 0.014 0.000 0.281 18 E C 0.138 176.945 176.600 0.344 0.000 1.027 18 E CA 0.003 56.562 56.400 0.265 0.000 0.838 18 E CB 0.709 30.610 29.700 0.336 0.000 1.066 18 E HN 0.577 nan 8.360 nan 0.000 0.401 19 S N 3.336 119.236 115.700 0.333 0.000 2.589 19 S HA 0.209 4.687 4.470 0.014 0.000 0.235 19 S C 0.141 175.018 174.600 0.461 0.000 1.051 19 S CA -0.443 57.963 58.200 0.343 0.000 0.978 19 S CB 0.393 63.729 63.200 0.226 0.000 0.929 19 S HN 0.299 nan 8.310 nan 0.000 0.523 20 K N 1.285 121.923 120.400 0.397 0.000 2.164 20 K HA 0.496 4.824 4.320 0.014 0.000 0.258 20 K C -1.271 175.430 176.600 0.167 0.000 0.951 20 K CA -0.901 55.574 56.287 0.314 0.000 0.844 20 K CB 1.919 34.528 32.500 0.180 0.000 1.099 20 K HN 0.140 nan 8.250 nan 0.000 0.435 21 L N 4.479 125.814 121.223 0.187 0.000 2.462 21 L HA 0.139 4.487 4.340 0.014 0.000 0.272 21 L C -2.313 174.456 176.870 -0.167 0.000 1.166 21 L CA -1.020 53.754 54.840 -0.110 0.000 0.880 21 L CB -0.075 42.058 42.059 0.124 0.000 1.142 21 L HN 0.445 nan 8.230 nan 0.000 0.473 22 P HA 0.169 nan 4.420 nan 0.000 0.272 22 P C -0.787 176.371 177.300 -0.237 0.000 1.240 22 P CA -0.001 62.956 63.100 -0.238 0.000 0.791 22 P CB 0.412 31.962 31.700 -0.251 0.000 0.978 23 I N 1.963 122.382 120.570 -0.251 0.000 2.310 23 I HA 0.257 4.435 4.170 0.014 0.000 0.287 23 I C 0.405 176.428 176.117 -0.157 0.000 1.073 23 I CA -0.138 60.992 61.300 -0.282 0.000 1.216 23 I CB -0.094 37.700 38.000 -0.343 0.000 1.415 23 I HN 0.261 nan 8.210 nan 0.000 0.480 24 N N 8.262 126.891 118.700 -0.118 0.000 2.310 24 N HA 0.363 5.111 4.740 0.014 0.000 0.292 24 N C -2.277 173.206 175.510 -0.045 0.000 1.049 24 N CA -1.902 51.102 53.050 -0.076 0.000 0.849 24 N CB 3.021 41.459 38.487 -0.081 0.000 1.532 24 N HN 0.016 nan 8.380 nan 0.000 0.479 25 P HA -0.077 nan 4.420 nan 0.000 0.216 25 P C 1.550 178.849 177.300 -0.002 0.000 1.150 25 P CA 1.068 64.157 63.100 -0.017 0.000 0.843 25 P CB 0.535 32.224 31.700 -0.018 0.000 0.787 26 L N -0.646 120.577 121.223 -0.001 0.000 2.072 26 L HA -0.127 4.221 4.340 0.014 0.000 0.205 26 L C 2.527 179.443 176.870 0.077 0.000 1.079 26 L CA 2.058 56.910 54.840 0.020 0.000 0.752 26 L CB -1.014 41.043 42.059 -0.004 0.000 0.906 26 L HN 0.110 nan 8.230 nan 0.000 0.436 27 S N -1.134 114.591 115.700 0.040 0.000 2.436 27 S HA -0.139 4.339 4.470 0.014 0.000 0.228 27 S C 1.647 176.261 174.600 0.023 0.000 1.014 27 S CA 1.074 59.295 58.200 0.036 0.000 0.950 27 S CB -0.532 62.670 63.200 0.003 0.000 0.784 27 S HN 0.367 nan 8.310 nan 0.000 0.504 28 N N 2.337 121.049 118.700 0.020 0.000 2.309 28 N HA -0.090 4.658 4.740 0.014 0.000 0.182 28 N C 1.746 177.269 175.510 0.021 0.000 1.018 28 N CA 1.318 54.385 53.050 0.028 0.000 0.876 28 N CB -0.335 38.163 38.487 0.019 0.000 0.972 28 N HN 0.607 nan 8.380 nan 0.000 0.434 29 S N -0.856 114.859 115.700 0.026 0.000 2.481 29 S HA -0.055 4.423 4.470 0.014 0.000 0.231 29 S C 1.695 176.313 174.600 0.029 0.000 0.996 29 S CA 0.383 58.588 58.200 0.008 0.000 0.942 29 S CB -0.200 63.009 63.200 0.015 0.000 0.768 29 S HN 0.338 nan 8.310 nan 0.000 0.520 30 L N 0.186 121.433 121.223 0.039 0.000 2.221 30 L HA 0.565 4.913 4.340 0.014 0.000 0.202 30 L C 0.289 177.197 176.870 0.065 0.000 1.074 30 L CA 0.995 55.863 54.840 0.046 0.000 0.795 30 L CB 0.099 41.913 42.059 -0.409 0.000 0.960 30 L HN 0.502 nan 8.230 nan 0.000 0.458 31 L N -0.625 120.608 121.223 0.016 0.000 2.541 31 L HA 0.381 4.729 4.340 0.014 0.000 0.266 31 L C 0.238 177.128 176.870 0.035 0.000 0.966 31 L CA -0.498 54.351 54.840 0.015 0.000 0.871 31 L CB 1.333 43.407 42.059 0.024 0.000 1.232 31 L HN -0.070 nan 8.230 nan 0.000 0.408 32 R N 0.784 121.274 120.500 -0.016 0.000 2.173 32 R HA 0.173 4.521 4.340 0.014 0.000 0.208 32 R C 0.270 176.660 176.300 0.150 0.000 1.035 32 R CA 0.732 56.863 56.100 0.052 0.000 1.004 32 R CB -0.042 30.258 30.300 0.000 0.000 0.917 32 R HN 0.604 nan 8.270 nan 0.000 0.462 33 H N 1.415 120.501 119.070 0.027 0.000 2.970 33 H HA 0.025 4.589 4.556 0.014 0.000 0.226 33 H C 0.826 176.122 175.328 -0.054 0.000 1.909 33 H CA -0.265 55.749 56.048 -0.056 0.000 1.388 33 H CB 0.044 29.790 29.762 -0.027 0.000 1.773 33 H HN 0.425 nan 8.280 nan 0.000 0.559 34 H N 0.420 119.586 119.070 0.160 0.000 2.457 34 H HA -0.108 4.456 4.556 0.013 0.000 0.294 34 H C 0.808 176.216 175.328 0.134 0.000 1.064 34 H CA 0.910 57.030 56.048 0.120 0.000 1.330 34 H CB -0.061 29.745 29.762 0.072 0.000 1.395 34 H HN 0.514 nan 8.280 nan 0.000 0.541 35 N N 0.502 119.109 118.700 -0.155 0.000 2.453 35 N HA -0.037 4.711 4.740 0.014 0.000 0.183 35 N C 1.577 177.143 175.510 0.092 0.000 1.041 35 N CA 0.764 53.819 53.050 0.009 0.000 0.900 35 N CB -0.027 38.398 38.487 -0.102 0.000 0.961 35 N HN 0.346 nan 8.380 nan 0.000 0.443 36 M N 0.205 119.868 119.600 0.106 0.000 2.558 36 M HA 0.041 4.529 4.480 0.014 0.000 0.255 36 M C -0.188 176.267 176.300 0.259 0.000 1.113 36 M CA 0.468 55.864 55.300 0.159 0.000 1.097 36 M CB 0.553 33.237 32.600 0.140 0.000 1.426 36 M HN -0.134 nan 8.290 nan 0.000 0.488 37 V N 1.524 121.601 119.914 0.273 0.000 2.370 37 V HA 0.265 4.393 4.120 0.014 0.000 0.279 37 V C -0.734 175.602 176.094 0.403 0.000 1.029 37 V CA -0.730 61.745 62.300 0.292 0.000 0.870 37 V CB 0.164 32.152 31.823 0.275 0.000 0.984 37 V HN 0.277 nan 8.190 nan 0.000 0.451 38 Y N 3.080 123.517 120.300 0.228 0.000 2.605 38 Y HA 0.945 5.503 4.550 0.013 0.000 0.343 38 Y C -0.304 175.622 175.900 0.043 0.000 1.036 38 Y CA -1.531 56.696 58.100 0.211 0.000 1.065 38 Y CB 1.738 40.293 38.460 0.159 0.000 1.288 38 Y HN 0.639 nan 8.280 nan 0.000 0.481 39 A N 1.359 124.177 122.820 -0.005 0.000 2.350 39 A HA 0.664 4.992 4.320 0.014 0.000 0.324 39 A C -0.119 177.525 177.584 0.099 0.000 1.118 39 A CA -0.417 51.456 52.037 -0.272 0.000 0.783 39 A CB 0.482 19.119 19.000 -0.606 0.000 1.236 39 A HN 1.063 nan 8.150 nan 0.000 0.457 40 T N 0.034 114.643 114.554 0.091 0.000 2.900 40 T HA 0.535 4.894 4.350 0.014 0.000 0.307 40 T C 0.425 175.178 174.700 0.087 0.000 1.065 40 T CA 0.467 62.670 62.100 0.172 0.000 1.105 40 T CB 0.640 69.623 68.868 0.192 0.000 0.979 40 T HN 1.535 nan 8.240 nan 0.000 0.544 41 T N -2.235 112.373 114.554 0.090 0.000 2.812 41 T HA 0.483 4.841 4.350 0.014 0.000 0.294 41 T C 1.372 176.098 174.700 0.044 0.000 1.159 41 T CA -0.248 61.890 62.100 0.062 0.000 1.008 41 T CB 1.190 70.100 68.868 0.069 0.000 1.289 41 T HN 0.766 nan 8.240 nan 0.000 0.514 42 S N 0.102 115.820 115.700 0.031 0.000 2.465 42 S HA -0.139 4.339 4.470 0.014 0.000 0.241 42 S C 1.755 176.354 174.600 -0.002 0.000 1.000 42 S CA 0.516 58.723 58.200 0.011 0.000 0.964 42 S CB -0.730 62.475 63.200 0.009 0.000 0.763 42 S HN 0.717 nan 8.310 nan 0.000 0.512 43 R N 1.550 122.056 120.500 0.010 0.000 2.193 43 R HA -0.028 4.320 4.340 0.014 0.000 0.229 43 R C 2.077 178.370 176.300 -0.013 0.000 1.110 43 R CA 1.442 57.542 56.100 -0.000 0.000 0.988 43 R CB -0.486 29.821 30.300 0.012 0.000 0.871 43 R HN 0.735 nan 8.270 nan 0.000 0.458 44 S N -0.806 114.890 115.700 -0.006 0.000 2.557 44 S HA 0.256 4.734 4.470 0.014 0.000 0.223 44 S C 1.738 176.315 174.600 -0.039 0.000 0.969 44 S CA 0.124 58.314 58.200 -0.017 0.000 0.927 44 S CB 0.880 64.083 63.200 0.004 0.000 0.806 44 S HN 0.260 nan 8.310 nan 0.000 0.489 45 A N 2.937 125.724 122.820 -0.054 0.000 1.908 45 A HA -0.106 4.222 4.320 0.014 0.000 0.218 45 A C 2.481 179.971 177.584 -0.156 0.000 1.181 45 A CA 2.069 54.050 52.037 -0.094 0.000 0.627 45 A CB -1.372 17.566 19.000 -0.105 0.000 0.818 45 A HN 0.882 nan 8.150 nan 0.000 0.445 46 S N -0.000 115.604 115.700 -0.160 0.000 2.419 46 S HA -0.079 4.400 4.470 0.014 0.000 0.233 46 S C 1.823 176.334 174.600 -0.148 0.000 1.016 46 S CA 1.362 59.439 58.200 -0.204 0.000 0.974 46 S CB -0.724 62.377 63.200 -0.165 0.000 0.786 46 S HN 0.467 nan 8.310 nan 0.000 0.492 47 L N 0.573 121.741 121.223 -0.092 0.000 2.046 47 L HA -0.018 4.330 4.340 0.014 0.000 0.208 47 L C 3.080 179.925 176.870 -0.042 0.000 1.077 47 L CA 1.563 56.370 54.840 -0.055 0.000 0.747 47 L CB -0.446 41.590 42.059 -0.038 0.000 0.896 47 L HN 0.292 nan 8.230 nan 0.000 0.432 48 R N 0.298 120.768 120.500 -0.051 0.000 2.075 48 R HA -0.135 4.213 4.340 0.014 0.000 0.232 48 R C 2.271 178.547 176.300 -0.040 0.000 1.126 48 R CA 1.407 57.493 56.100 -0.023 0.000 0.963 48 R CB -0.299 29.991 30.300 -0.017 0.000 0.858 48 R HN 0.351 nan 8.270 nan 0.000 0.435 49 Q N 0.056 119.764 119.800 -0.154 0.000 2.112 49 Q HA -0.219 4.130 4.340 0.014 0.000 0.206 49 Q C 1.967 177.952 176.000 -0.026 0.000 0.987 49 Q CA 1.916 57.579 55.803 -0.234 0.000 0.858 49 Q CB -0.198 28.125 28.738 -0.691 0.000 0.905 49 Q HN 0.279 nan 8.270 nan 0.000 0.420 50 K N 1.085 121.466 120.400 -0.032 0.000 2.057 50 K HA -0.181 4.147 4.320 0.014 0.000 0.207 50 K C 1.811 178.496 176.600 0.142 0.000 1.049 50 K CA 1.304 57.627 56.287 0.060 0.000 0.931 50 K CB 0.119 32.633 32.500 0.023 0.000 0.714 50 K HN 0.077 nan 8.250 nan 0.000 0.440 51 K N 0.262 120.737 120.400 0.126 0.000 2.057 51 K HA -0.085 4.243 4.320 0.014 0.000 0.206 51 K C 1.861 178.659 176.600 0.331 0.000 1.050 51 K CA 1.437 57.836 56.287 0.187 0.000 0.935 51 K CB -0.012 32.567 32.500 0.131 0.000 0.715 51 K HN 0.161 nan 8.250 nan 0.000 0.439 52 V N -1.066 119.011 119.914 0.271 0.000 3.573 52 V HA 0.045 4.174 4.120 0.014 0.000 0.270 52 V C 0.251 176.447 176.094 0.170 0.000 1.221 52 V CA 0.262 62.734 62.300 0.287 0.000 1.163 52 V CB -0.310 31.648 31.823 0.225 0.000 0.847 52 V HN -0.017 nan 8.190 nan 0.000 0.468 53 T N 4.193 118.913 114.554 0.276 0.000 2.770 53 T HA 0.733 5.092 4.350 0.014 0.000 0.297 53 T C -0.766 174.091 174.700 0.261 0.000 0.997 53 T CA -0.073 62.172 62.100 0.242 0.000 0.949 53 T CB 0.298 69.425 68.868 0.431 0.000 0.941 53 T HN 0.631 nan 8.240 nan 0.000 0.457 54 F N -0.361 119.681 119.950 0.153 0.000 2.741 54 F HA 0.612 5.144 4.527 0.009 0.000 0.311 54 F C -1.195 174.636 175.800 0.051 0.000 1.149 54 F CA -1.481 56.574 58.000 0.091 0.000 0.930 54 F CB 0.890 39.937 39.000 0.079 0.000 1.312 54 F HN 0.155 nan 8.300 nan 0.000 0.450 55 D N 1.194 121.778 120.400 0.306 0.000 2.302 55 D HA 0.406 5.054 4.640 0.014 0.000 0.248 55 D C -0.807 175.632 176.300 0.233 0.000 1.094 55 D CA -0.112 53.992 54.000 0.173 0.000 0.897 55 D CB 1.156 42.023 40.800 0.112 0.000 1.200 55 D HN 0.550 nan 8.370 nan 0.000 0.429 56 R N 2.056 122.640 120.500 0.140 0.000 2.460 56 R HA 0.549 4.897 4.340 0.014 0.000 0.303 56 R C -0.657 175.679 176.300 0.061 0.000 0.968 56 R CA -0.530 55.650 56.100 0.132 0.000 0.889 56 R CB 1.235 31.588 30.300 0.088 0.000 1.123 56 R HN 0.331 nan 8.270 nan 0.000 0.455 57 L N 2.305 123.556 121.223 0.047 0.000 2.296 57 L HA 0.494 4.842 4.340 0.014 0.000 0.286 57 L C -0.379 176.494 176.870 0.006 0.000 1.023 57 L CA -0.352 54.497 54.840 0.015 0.000 0.812 57 L CB 1.613 43.675 42.059 0.004 0.000 1.223 57 L HN 0.494 nan 8.230 nan 0.000 0.421 58 Q N 2.855 122.650 119.800 -0.008 0.000 2.263 58 Q HA 0.564 4.912 4.340 0.014 0.000 0.266 58 Q C -1.933 174.048 176.000 -0.031 0.000 1.002 58 Q CA -0.515 55.279 55.803 -0.015 0.000 0.790 58 Q CB 2.671 31.391 28.738 -0.030 0.000 1.272 58 Q HN 0.419 nan 8.270 nan 0.000 0.435 59 V N 5.657 125.559 119.914 -0.019 0.000 2.447 59 V HA 0.395 4.523 4.120 0.014 0.000 0.292 59 V C -0.260 175.841 176.094 0.011 0.000 1.021 59 V CA -0.606 61.679 62.300 -0.025 0.000 0.850 59 V CB 1.309 33.115 31.823 -0.027 0.000 1.005 59 V HN 0.751 nan 8.190 nan 0.000 0.426 60 L N 4.668 125.842 121.223 -0.082 0.000 2.421 60 L HA 0.726 5.074 4.340 0.014 0.000 0.263 60 L C -0.025 176.851 176.870 0.011 0.000 1.122 60 L CA -0.318 54.428 54.840 -0.157 0.000 0.804 60 L CB 1.187 42.959 42.059 -0.478 0.000 1.150 60 L HN 0.764 nan 8.230 nan 0.000 0.457 61 D N -1.569 118.900 120.400 0.115 0.000 2.744 61 D HA 0.150 4.798 4.640 0.014 0.000 0.304 61 D C -0.053 176.322 176.300 0.124 0.000 1.179 61 D CA -0.542 53.533 54.000 0.126 0.000 1.024 61 D CB 0.696 41.601 40.800 0.175 0.000 1.453 61 D HN 0.276 nan 8.370 nan 0.000 0.529 62 D N -1.151 119.270 120.400 0.035 0.000 2.117 62 D HA -0.126 4.522 4.640 0.014 0.000 0.198 62 D C 1.723 178.017 176.300 -0.010 0.000 0.982 62 D CA 1.189 55.172 54.000 -0.028 0.000 0.828 62 D CB -0.211 40.511 40.800 -0.129 0.000 0.967 62 D HN 0.390 nan 8.370 nan 0.000 0.464 63 H N -0.644 118.497 119.070 0.119 0.000 2.319 63 H HA -0.170 4.394 4.556 0.013 0.000 0.299 63 H C 2.013 177.397 175.328 0.093 0.000 1.092 63 H CA 1.155 57.268 56.048 0.109 0.000 1.302 63 H CB -0.689 29.157 29.762 0.141 0.000 1.373 63 H HN 0.291 nan 8.280 nan 0.000 0.497 64 Y N 1.920 122.278 120.300 0.097 0.000 2.128 64 Y HA -0.232 4.327 4.550 0.015 0.000 0.284 64 Y C 2.688 178.551 175.900 -0.062 0.000 1.154 64 Y CA 1.635 59.670 58.100 -0.108 0.000 1.149 64 Y CB -0.115 38.173 38.460 -0.287 0.000 0.976 64 Y HN -0.027 nan 8.280 nan 0.000 0.505 65 R N -0.037 120.581 120.500 0.197 0.000 2.092 65 R HA -0.148 4.200 4.340 0.014 0.000 0.231 65 R C 1.762 178.066 176.300 0.008 0.000 1.119 65 R CA 1.426 57.586 56.100 0.101 0.000 0.970 65 R CB -0.334 30.031 30.300 0.108 0.000 0.864 65 R HN 0.410 nan 8.270 nan 0.000 0.440 66 D N 0.157 120.570 120.400 0.021 0.000 2.097 66 D HA -0.121 4.528 4.640 0.014 0.000 0.195 66 D C 1.979 178.273 176.300 -0.011 0.000 0.989 66 D CA 1.068 55.077 54.000 0.015 0.000 0.827 66 D CB -0.228 40.602 40.800 0.049 0.000 0.966 66 D HN -0.000 nan 8.370 nan 0.000 0.456 67 V N 1.362 121.251 119.914 -0.041 0.000 2.358 67 V HA -0.171 3.957 4.120 0.014 0.000 0.246 67 V C 2.595 178.626 176.094 -0.103 0.000 1.047 67 V CA 0.896 63.154 62.300 -0.070 0.000 1.035 67 V CB -0.393 31.358 31.823 -0.120 0.000 0.658 67 V HN 0.230 nan 8.190 nan 0.000 0.452 68 L N -0.159 120.944 121.223 -0.200 0.000 2.012 68 L HA -0.265 4.083 4.340 0.014 0.000 0.210 68 L C 2.703 179.523 176.870 -0.084 0.000 1.073 68 L CA 2.062 56.790 54.840 -0.187 0.000 0.748 68 L CB -0.372 41.545 42.059 -0.236 0.000 0.891 68 L HN 0.334 nan 8.230 nan 0.000 0.431 69 K N -0.288 120.080 120.400 -0.053 0.000 2.063 69 K HA -0.235 4.093 4.320 0.014 0.000 0.208 69 K C 1.853 178.443 176.600 -0.016 0.000 1.048 69 K CA 1.895 58.167 56.287 -0.025 0.000 0.928 69 K CB -0.127 32.366 32.500 -0.011 0.000 0.713 69 K HN 0.469 nan 8.250 nan 0.000 0.442 70 E N 0.451 120.646 120.200 -0.009 0.000 2.077 70 E HA -0.161 4.197 4.350 0.014 0.000 0.193 70 E C 2.035 178.639 176.600 0.006 0.000 0.989 70 E CA 1.264 57.668 56.400 0.008 0.000 0.800 70 E CB -0.055 29.661 29.700 0.026 0.000 0.746 70 E HN 0.284 nan 8.360 nan 0.000 0.452 71 M N 0.518 120.118 119.600 0.001 0.000 2.132 71 M HA -0.150 4.338 4.480 0.014 0.000 0.263 71 M C 2.099 178.378 176.300 -0.035 0.000 1.065 71 M CA 1.411 56.703 55.300 -0.014 0.000 1.122 71 M CB -0.103 32.486 32.600 -0.018 0.000 1.365 71 M HN -0.062 nan 8.290 nan 0.000 0.411 72 K N 0.416 120.796 120.400 -0.034 0.000 2.097 72 K HA -0.066 4.262 4.320 0.014 0.000 0.206 72 K C 2.116 178.706 176.600 -0.018 0.000 1.049 72 K CA 1.380 57.650 56.287 -0.029 0.000 0.933 72 K CB -0.289 32.194 32.500 -0.027 0.000 0.717 72 K HN 0.288 nan 8.250 nan 0.000 0.442 73 A N 1.954 124.766 122.820 -0.013 0.000 1.940 73 A HA -0.209 4.119 4.320 0.014 0.000 0.219 73 A C 1.845 179.423 177.584 -0.011 0.000 1.176 73 A CA 1.536 53.568 52.037 -0.008 0.000 0.631 73 A CB -0.246 18.752 19.000 -0.003 0.000 0.814 73 A HN 0.203 nan 8.150 nan 0.000 0.446 74 K N -0.519 119.870 120.400 -0.018 0.000 2.062 74 K HA 0.064 4.392 4.320 0.014 0.000 0.205 74 K C 2.303 178.884 176.600 -0.033 0.000 1.051 74 K CA 0.894 57.166 56.287 -0.027 0.000 0.941 74 K CB -0.291 32.186 32.500 -0.038 0.000 0.719 74 K HN 0.411 nan 8.250 nan 0.000 0.440 75 A N 1.409 124.209 122.820 -0.033 0.000 1.978 75 A HA -0.147 4.181 4.320 0.014 0.000 0.220 75 A C 2.083 179.661 177.584 -0.010 0.000 1.170 75 A CA 1.676 53.699 52.037 -0.024 0.000 0.636 75 A CB -0.516 18.477 19.000 -0.012 0.000 0.810 75 A HN 0.168 nan 8.150 nan 0.000 0.448 76 S N -0.245 115.450 115.700 -0.008 0.000 2.493 76 S HA -0.116 4.362 4.470 0.014 0.000 0.243 76 S C 1.872 176.470 174.600 -0.003 0.000 0.991 76 S CA 1.613 59.812 58.200 -0.002 0.000 0.957 76 S CB -0.550 62.649 63.200 -0.002 0.000 0.756 76 S HN 0.919 nan 8.310 nan 0.000 0.521 77 T N -1.240 113.309 114.554 -0.009 0.000 3.081 77 T HA 0.206 4.565 4.350 0.014 0.000 0.255 77 T C 0.518 175.211 174.700 -0.011 0.000 1.113 77 T CA -0.105 61.989 62.100 -0.010 0.000 1.082 77 T CB -0.200 68.659 68.868 -0.014 0.000 0.939 77 T HN 0.041 nan 8.240 nan 0.000 0.506 78 V N 1.880 121.786 119.914 -0.013 0.000 2.546 78 V HA 0.431 4.559 4.120 0.014 0.000 0.284 78 V C 0.019 176.109 176.094 -0.005 0.000 1.050 78 V CA -0.885 61.406 62.300 -0.015 0.000 0.981 78 V CB 1.376 33.185 31.823 -0.023 0.000 0.990 78 V HN 0.376 nan 8.190 nan 0.000 0.474 79 K N 3.524 123.921 120.400 -0.006 0.000 2.413 79 K HA 0.750 5.078 4.320 0.014 0.000 0.257 79 K C -0.652 175.948 176.600 0.001 0.000 0.946 79 K CA -0.418 55.870 56.287 0.002 0.000 0.823 79 K CB 1.500 34.002 32.500 0.004 0.000 1.109 79 K HN 0.830 nan 8.250 nan 0.000 0.427 80 A N 4.128 126.952 122.820 0.006 0.000 2.325 80 A HA 0.483 4.812 4.320 0.014 0.000 0.333 80 A C -1.008 176.590 177.584 0.022 0.000 1.155 80 A CA -0.864 51.177 52.037 0.007 0.000 0.814 80 A CB 0.762 19.760 19.000 -0.002 0.000 1.206 80 A HN 0.842 nan 8.150 nan 0.000 0.482 81 K N 2.218 122.635 120.400 0.028 0.000 2.118 81 K HA 0.675 5.004 4.320 0.014 0.000 0.254 81 K C -1.115 175.512 176.600 0.045 0.000 0.961 81 K CA -0.627 55.680 56.287 0.033 0.000 0.876 81 K CB 1.267 33.783 32.500 0.026 0.000 1.077 81 K HN 0.545 nan 8.250 nan 0.000 0.440 82 L N 2.868 124.115 121.223 0.040 0.000 2.410 82 L HA 0.093 4.441 4.340 0.014 0.000 0.273 82 L C -0.261 176.601 176.870 -0.012 0.000 1.152 82 L CA -0.835 54.022 54.840 0.029 0.000 0.855 82 L CB 0.481 42.551 42.059 0.019 0.000 1.129 82 L HN 0.525 nan 8.230 nan 0.000 0.463 83 L N 2.978 124.183 121.223 -0.030 0.000 2.397 83 L HA 0.169 4.517 4.340 0.014 0.000 0.271 83 L C 0.651 177.435 176.870 -0.143 0.000 1.148 83 L CA 0.395 55.195 54.840 -0.068 0.000 0.825 83 L CB 1.349 43.367 42.059 -0.067 0.000 1.117 83 L HN 0.696 nan 8.230 nan 0.000 0.456 84 S N 2.388 118.010 115.700 -0.130 0.000 2.589 84 S HA 0.213 4.691 4.470 0.014 0.000 0.265 84 S C 1.489 175.977 174.600 -0.187 0.000 1.342 84 S CA -0.507 57.597 58.200 -0.161 0.000 1.005 84 S CB 0.303 63.434 63.200 -0.116 0.000 0.909 84 S HN 0.477 nan 8.310 nan 0.000 0.555 85 I N 0.765 121.211 120.570 -0.206 0.000 2.248 85 I HA -0.222 3.956 4.170 0.014 0.000 0.248 85 I C 2.838 178.875 176.117 -0.135 0.000 1.107 85 I CA 2.021 63.211 61.300 -0.183 0.000 1.373 85 I CB -0.438 37.461 38.000 -0.169 0.000 1.055 85 I HN 0.908 nan 8.210 nan 0.000 0.418 86 E N 1.205 121.335 120.200 -0.117 0.000 2.051 86 E HA -0.260 4.098 4.350 0.014 0.000 0.192 86 E C 2.008 178.547 176.600 -0.102 0.000 0.991 86 E CA 1.467 57.809 56.400 -0.097 0.000 0.799 86 E CB 0.021 29.673 29.700 -0.081 0.000 0.748 86 E HN 0.515 nan 8.360 nan 0.000 0.449 87 E N 0.161 120.294 120.200 -0.111 0.000 2.077 87 E HA -0.173 4.185 4.350 0.014 0.000 0.193 87 E C 2.016 178.520 176.600 -0.160 0.000 0.989 87 E CA 0.958 57.283 56.400 -0.125 0.000 0.800 87 E CB -0.125 29.505 29.700 -0.118 0.000 0.746 87 E HN 0.368 nan 8.360 nan 0.000 0.452 88 A N 0.639 123.365 122.820 -0.156 0.000 1.898 88 A HA -0.182 4.146 4.320 0.014 0.000 0.216 88 A C 2.395 179.900 177.584 -0.130 0.000 1.181 88 A CA 1.127 53.068 52.037 -0.159 0.000 0.620 88 A CB -0.807 18.114 19.000 -0.131 0.000 0.819 88 A HN 0.362 nan 8.150 nan 0.000 0.442 89 C N -0.321 118.915 119.300 -0.108 0.000 2.432 89 C HA -0.070 4.398 4.460 0.014 0.000 0.277 89 C C 2.573 177.505 174.990 -0.097 0.000 1.249 89 C CA 1.230 60.195 59.018 -0.087 0.000 1.725 89 C CB -0.978 26.715 27.740 -0.078 0.000 2.028 89 C HN 0.567 nan 8.230 nan 0.000 0.477 90 K N 0.598 120.939 120.400 -0.098 0.000 2.442 90 K HA -0.009 4.319 4.320 0.014 0.000 0.198 90 K C 1.370 177.929 176.600 -0.067 0.000 1.042 90 K CA 0.820 57.060 56.287 -0.079 0.000 0.958 90 K CB -0.216 32.245 32.500 -0.064 0.000 0.766 90 K HN 0.553 nan 8.250 nan 0.000 0.474 91 L N 0.834 121.980 121.223 -0.129 0.000 2.599 91 L HA -0.003 4.345 4.340 0.014 0.000 0.230 91 L C 0.441 177.242 176.870 -0.116 0.000 1.141 91 L CA 0.263 55.009 54.840 -0.157 0.000 0.877 91 L CB -0.005 41.853 42.059 -0.336 0.000 1.009 91 L HN -0.057 nan 8.230 nan 0.000 0.447 92 T N 1.540 116.027 114.554 -0.111 0.000 2.780 92 T HA 0.240 4.598 4.350 0.014 0.000 0.294 92 T C -2.315 172.262 174.700 -0.206 0.000 0.949 92 T CA -1.176 60.850 62.100 -0.123 0.000 1.074 92 T CB 1.162 69.972 68.868 -0.096 0.000 0.910 92 T HN -0.154 nan 8.240 nan 0.000 0.501 93 P HA 0.154 nan 4.420 nan 0.000 0.268 93 P C -1.948 175.120 177.300 -0.387 0.000 1.205 93 P CA -1.368 61.540 63.100 -0.319 0.000 0.771 93 P CB 0.229 31.851 31.700 -0.129 0.000 0.858 94 P HA -0.126 nan 4.420 nan 0.000 0.222 94 P C 0.546 177.529 177.300 -0.528 0.000 1.147 94 P CA 1.604 64.361 63.100 -0.570 0.000 0.790 94 P CB -0.069 31.199 31.700 -0.721 0.000 0.780 95 H N -2.090 116.899 119.070 -0.135 0.000 2.505 95 H HA 0.262 4.826 4.556 0.013 0.000 0.286 95 H C 0.430 175.702 175.328 -0.094 0.000 1.072 95 H CA -0.261 55.735 56.048 -0.087 0.000 1.141 95 H CB -0.063 29.666 29.762 -0.055 0.000 1.550 95 H HN 0.044 nan 8.280 nan 0.000 0.547 96 S N 1.200 116.869 115.700 -0.052 0.000 2.560 96 S HA 0.288 4.766 4.470 0.014 0.000 0.284 96 S C 0.686 175.247 174.600 -0.065 0.000 1.327 96 S CA -0.522 57.633 58.200 -0.075 0.000 1.055 96 S CB 0.318 63.464 63.200 -0.091 0.000 0.868 96 S HN 0.521 nan 8.310 nan 0.000 0.506 97 A N 5.108 127.870 122.820 -0.098 0.000 2.566 97 A HA 0.192 4.520 4.320 0.014 0.000 0.245 97 A C 0.687 178.243 177.584 -0.046 0.000 1.056 97 A CA -0.049 51.946 52.037 -0.070 0.000 0.757 97 A CB -0.265 18.671 19.000 -0.108 0.000 0.979 97 A HN 0.879 nan 8.150 nan 0.000 0.508 98 K N 2.216 122.584 120.400 -0.053 0.000 2.344 98 K HA 0.240 4.569 4.320 0.014 0.000 0.260 98 K C 0.342 176.852 176.600 -0.151 0.000 0.988 98 K CA 0.233 56.453 56.287 -0.112 0.000 0.909 98 K CB 0.282 32.719 32.500 -0.104 0.000 0.968 98 K HN 0.472 nan 8.250 nan 0.000 0.505 99 S N -0.015 115.484 115.700 -0.335 0.000 2.610 99 S HA 0.115 4.593 4.470 0.014 0.000 0.273 99 S C 0.557 174.969 174.600 -0.313 0.000 1.274 99 S CA -0.670 57.316 58.200 -0.358 0.000 1.023 99 S CB 0.905 63.607 63.200 -0.830 0.000 0.962 99 S HN 0.665 nan 8.310 nan 0.000 0.523 100 K N 2.118 122.319 120.400 -0.332 0.000 2.442 100 K HA 0.014 4.342 4.320 0.014 0.000 0.198 100 K C -0.071 176.151 176.600 -0.629 0.000 1.042 100 K CA 1.110 57.079 56.287 -0.529 0.000 0.958 100 K CB -0.154 31.894 32.500 -0.753 0.000 0.766 100 K HN 0.616 nan 8.250 nan 0.000 0.474 101 F N 0.208 120.069 119.950 -0.148 0.000 2.819 101 F HA 0.271 4.806 4.527 0.013 0.000 0.294 101 F C 1.026 176.759 175.800 -0.113 0.000 1.166 101 F CA -0.374 57.580 58.000 -0.077 0.000 1.374 101 F CB 0.672 39.694 39.000 0.036 0.000 0.956 101 F HN 0.055 nan 8.300 nan 0.000 0.509 102 G N 0.488 109.271 108.800 -0.029 0.000 2.130 102 G HA2 -0.260 3.708 3.960 0.014 0.000 0.216 102 G HA3 -0.260 3.708 3.960 0.014 0.000 0.216 102 G C -0.421 174.551 174.900 0.120 0.000 0.999 102 G CA 0.029 45.150 45.100 0.035 0.000 0.686 102 G HN 0.572 nan 8.290 nan 0.000 0.515 103 Y N -2.516 117.745 120.300 -0.064 0.000 2.624 103 Y HA 0.753 5.311 4.550 0.014 0.000 0.334 103 Y C 0.260 176.144 175.900 -0.027 0.000 1.155 103 Y CA -1.039 57.032 58.100 -0.049 0.000 1.046 103 Y CB 0.608 39.027 38.460 -0.067 0.000 1.316 103 Y HN 0.759 nan 8.280 nan 0.000 0.457 104 G N 0.047 108.881 108.800 0.057 0.000 3.140 104 G HA2 0.554 4.523 3.960 0.014 0.000 0.271 104 G HA3 0.554 4.523 3.960 0.014 0.000 0.271 104 G C 0.262 175.194 174.900 0.052 0.000 1.370 104 G CA -0.759 44.327 45.100 -0.023 0.000 1.014 104 G HN 1.236 nan 8.290 nan 0.000 0.541 105 A N -0.303 122.511 122.820 -0.011 0.000 1.917 105 A HA -0.059 4.269 4.320 0.014 0.000 0.219 105 A C 2.177 179.728 177.584 -0.054 0.000 1.182 105 A CA 2.065 54.080 52.037 -0.038 0.000 0.633 105 A CB -0.442 18.500 19.000 -0.097 0.000 0.819 105 A HN 0.564 nan 8.150 nan 0.000 0.448 106 K N -0.476 119.890 120.400 -0.057 0.000 2.097 106 K HA -0.122 4.206 4.320 0.014 0.000 0.205 106 K C 1.407 177.988 176.600 -0.031 0.000 1.050 106 K CA 1.285 57.531 56.287 -0.068 0.000 0.938 106 K CB -0.296 32.167 32.500 -0.062 0.000 0.718 106 K HN 0.461 nan 8.250 nan 0.000 0.442 107 D N 0.913 121.324 120.400 0.017 0.000 2.117 107 D HA -0.128 4.520 4.640 0.014 0.000 0.197 107 D C 2.076 178.384 176.300 0.013 0.000 0.987 107 D CA 0.944 54.963 54.000 0.032 0.000 0.829 107 D CB -0.269 40.592 40.800 0.102 0.000 0.961 107 D HN -0.066 nan 8.370 nan 0.000 0.460 108 V N 1.330 121.273 119.914 0.049 0.000 2.295 108 V HA -0.237 3.891 4.120 0.014 0.000 0.246 108 V C 2.486 178.556 176.094 -0.039 0.000 1.049 108 V CA 1.646 63.955 62.300 0.016 0.000 1.024 108 V CB -0.387 31.474 31.823 0.064 0.000 0.648 108 V HN 0.133 nan 8.190 nan 0.000 0.447 109 R N 0.399 120.862 120.500 -0.061 0.000 2.115 109 R HA -0.087 4.261 4.340 0.014 0.000 0.230 109 R C 1.797 178.054 176.300 -0.072 0.000 1.111 109 R CA 1.357 57.404 56.100 -0.088 0.000 0.976 109 R CB -0.369 29.850 30.300 -0.135 0.000 0.870 109 R HN 0.499 nan 8.270 nan 0.000 0.445 110 N N 0.823 119.488 118.700 -0.059 0.000 2.461 110 N HA 0.044 4.792 4.740 0.014 0.000 0.188 110 N C 0.164 175.645 175.510 -0.048 0.000 1.134 110 N CA 0.340 53.361 53.050 -0.049 0.000 0.878 110 N CB 0.081 38.544 38.487 -0.040 0.000 0.972 110 N HN 0.112 nan 8.380 nan 0.000 0.456 111 L N 0.430 121.620 121.223 -0.055 0.000 3.634 111 L HA -0.233 4.115 4.340 0.014 0.000 0.423 111 L C 0.127 176.961 176.870 -0.061 0.000 1.253 111 L CA 0.036 54.839 54.840 -0.062 0.000 0.885 111 L CB -2.432 39.591 42.059 -0.059 0.000 1.789 111 L HN 0.180 nan 8.230 nan 0.000 0.904 112 S N -1.115 114.548 115.700 -0.061 0.000 2.572 112 S HA 0.292 4.770 4.470 0.014 0.000 0.279 112 S C 1.510 176.066 174.600 -0.075 0.000 1.341 112 S CA -0.081 58.086 58.200 -0.055 0.000 1.043 112 S CB 1.734 64.911 63.200 -0.039 0.000 0.887 112 S HN 0.491 nan 8.310 nan 0.000 0.516 113 S N 3.218 118.886 115.700 -0.053 0.000 2.382 113 S HA -0.236 4.242 4.470 0.014 0.000 0.228 113 S C 1.875 176.442 174.600 -0.056 0.000 1.027 113 S CA 1.007 59.176 58.200 -0.051 0.000 0.991 113 S CB -0.657 62.525 63.200 -0.030 0.000 0.823 113 S HN 0.882 nan 8.310 nan 0.000 0.469 114 R N 1.727 122.198 120.500 -0.049 0.000 2.081 114 R HA 0.011 4.359 4.340 0.014 0.000 0.235 114 R C 2.467 178.649 176.300 -0.196 0.000 1.131 114 R CA 1.324 57.409 56.100 -0.025 0.000 0.960 114 R CB -0.855 29.445 30.300 -0.000 0.000 0.856 114 R HN 0.486 nan 8.270 nan 0.000 0.436 115 A N 0.321 122.891 122.820 -0.417 0.000 1.877 115 A HA -0.099 4.229 4.320 0.014 0.000 0.216 115 A C 2.292 179.616 177.584 -0.432 0.000 1.186 115 A CA 1.638 53.168 52.037 -0.845 0.000 0.620 115 A CB -0.684 18.011 19.000 -0.507 0.000 0.822 115 A HN 0.231 nan 8.150 nan 0.000 0.443 116 V N 1.064 120.848 119.914 -0.217 0.000 2.343 116 V HA -0.270 3.859 4.120 0.014 0.000 0.247 116 V C 2.333 178.368 176.094 -0.098 0.000 1.051 116 V CA 2.170 64.391 62.300 -0.132 0.000 1.036 116 V CB -1.007 30.756 31.823 -0.099 0.000 0.654 116 V HN 0.553 nan 8.190 nan 0.000 0.451 117 N N -0.272 118.379 118.700 -0.082 0.000 2.104 117 N HA -0.184 4.565 4.740 0.014 0.000 0.190 117 N C 1.761 177.207 175.510 -0.106 0.000 1.024 117 N CA 1.752 54.754 53.050 -0.079 0.000 0.853 117 N CB -0.467 37.978 38.487 -0.070 0.000 1.008 117 N HN 0.609 nan 8.380 nan 0.000 0.424 118 H N 0.397 119.368 119.070 -0.164 0.000 2.357 118 H HA 0.141 4.705 4.556 0.013 0.000 0.301 118 H C 2.108 177.396 175.328 -0.066 0.000 1.082 118 H CA 0.895 56.873 56.048 -0.117 0.000 1.342 118 H CB -0.157 29.548 29.762 -0.095 0.000 1.389 118 H HN 0.161 nan 8.280 nan 0.000 0.511 119 I N 0.190 120.780 120.570 0.032 0.000 2.226 119 I HA -0.272 3.907 4.170 0.014 0.000 0.245 119 I C 2.296 178.452 176.117 0.064 0.000 1.100 119 I CA 1.238 62.572 61.300 0.055 0.000 1.374 119 I CB -0.200 37.802 38.000 0.003 0.000 1.057 119 I HN 0.193 nan 8.210 nan 0.000 0.413 120 R N 0.613 121.122 120.500 0.014 0.000 2.096 120 R HA -0.152 4.196 4.340 0.014 0.000 0.235 120 R C 2.578 178.923 176.300 0.076 0.000 1.127 120 R CA 1.883 58.010 56.100 0.044 0.000 0.968 120 R CB -0.441 29.853 30.300 -0.009 0.000 0.861 120 R HN 0.490 nan 8.270 nan 0.000 0.440 121 S N 0.208 115.907 115.700 -0.003 0.000 2.383 121 S HA -0.075 4.403 4.470 0.014 0.000 0.227 121 S C 2.139 176.738 174.600 -0.002 0.000 1.026 121 S CA 1.084 59.263 58.200 -0.035 0.000 0.981 121 S CB -0.469 62.651 63.200 -0.133 0.000 0.818 121 S HN 0.043 nan 8.310 nan 0.000 0.472 122 V N 0.926 120.858 119.914 0.029 0.000 2.358 122 V HA -0.127 4.001 4.120 0.014 0.000 0.246 122 V C 2.221 178.373 176.094 0.098 0.000 1.047 122 V CA 1.773 64.100 62.300 0.044 0.000 1.035 122 V CB -0.963 30.907 31.823 0.078 0.000 0.658 122 V HN 0.711 nan 8.190 nan 0.000 0.452 123 W N 1.020 122.302 121.300 -0.031 0.000 2.355 123 W HA -0.151 4.517 4.660 0.014 0.000 0.309 123 W C 2.365 178.867 176.519 -0.029 0.000 1.206 123 W CA 1.743 59.073 57.345 -0.024 0.000 1.284 123 W CB -0.036 29.411 29.460 -0.021 0.000 1.145 123 W HN 0.280 nan 8.180 nan 0.000 0.502 124 E N 0.457 120.704 120.200 0.079 0.000 2.153 124 E HA -0.235 4.123 4.350 0.014 0.000 0.194 124 E C 1.475 178.013 176.600 -0.104 0.000 0.988 124 E CA 1.835 58.218 56.400 -0.029 0.000 0.811 124 E CB -0.803 28.917 29.700 0.034 0.000 0.746 124 E HN 0.448 nan 8.360 nan 0.000 0.466 125 D N 0.283 120.632 120.400 -0.084 0.000 2.144 125 D HA -0.104 4.544 4.640 0.014 0.000 0.199 125 D C 2.020 178.235 176.300 -0.143 0.000 0.984 125 D CA 0.678 54.620 54.000 -0.096 0.000 0.834 125 D CB 0.009 40.767 40.800 -0.071 0.000 0.955 125 D HN 0.068 nan 8.370 nan 0.000 0.465 126 L N -0.042 121.055 121.223 -0.210 0.000 2.131 126 L HA -0.109 4.239 4.340 0.014 0.000 0.210 126 L C 2.281 178.962 176.870 -0.315 0.000 1.092 126 L CA 0.549 55.221 54.840 -0.279 0.000 0.759 126 L CB -0.280 41.551 42.059 -0.381 0.000 0.903 126 L HN 0.221 nan 8.230 nan 0.000 0.435 127 L N -1.003 120.004 121.223 -0.361 0.000 2.240 127 L HA -0.105 4.243 4.340 0.014 0.000 0.211 127 L C 2.191 178.964 176.870 -0.162 0.000 1.106 127 L CA 1.014 55.684 54.840 -0.282 0.000 0.793 127 L CB -0.283 41.611 42.059 -0.275 0.000 0.927 127 L HN 0.286 nan 8.230 nan 0.000 0.446 128 E N -0.984 119.136 120.200 -0.134 0.000 2.201 128 E HA -0.044 4.315 4.350 0.014 0.000 0.193 128 E C 0.282 176.836 176.600 -0.076 0.000 0.957 128 E CA 0.114 56.462 56.400 -0.087 0.000 0.858 128 E CB 0.485 30.143 29.700 -0.070 0.000 0.816 128 E HN 0.146 nan 8.360 nan 0.000 0.475 129 D N 0.445 120.794 120.400 -0.085 0.000 2.349 129 D HA 0.038 4.686 4.640 0.014 0.000 0.232 129 D C 0.350 176.605 176.300 -0.076 0.000 1.071 129 D CA -0.080 53.879 54.000 -0.068 0.000 0.832 129 D CB 1.488 42.252 40.800 -0.060 0.000 1.086 129 D HN 0.003 nan 8.370 nan 0.000 0.504 130 T N 0.229 114.746 114.554 -0.062 0.000 3.069 130 T HA 0.237 4.595 4.350 0.014 0.000 0.252 130 T C 0.902 175.573 174.700 -0.048 0.000 1.053 130 T CA 0.176 62.240 62.100 -0.061 0.000 0.964 130 T CB 0.355 69.193 68.868 -0.050 0.000 1.005 130 T HN 0.404 nan 8.240 nan 0.000 0.532 131 E N 0.465 120.641 120.200 -0.040 0.000 2.489 131 E HA 0.128 4.486 4.350 0.014 0.000 0.208 131 E C -0.323 176.266 176.600 -0.018 0.000 0.814 131 E CA -0.016 56.368 56.400 -0.026 0.000 1.348 131 E CB 0.752 30.440 29.700 -0.020 0.000 1.334 131 E HN 0.279 nan 8.360 nan 0.000 0.672 132 T N 4.657 119.199 114.554 -0.020 0.000 2.817 132 T HA 0.116 4.474 4.350 0.014 0.000 0.295 132 T C -2.525 172.173 174.700 -0.004 0.000 0.958 132 T CA -0.931 61.165 62.100 -0.007 0.000 1.157 132 T CB 0.560 69.423 68.868 -0.008 0.000 0.898 132 T HN -0.103 nan 8.240 nan 0.000 0.536 133 P HA 0.162 nan 4.420 nan 0.000 0.265 133 P C -0.177 177.121 177.300 -0.004 0.000 1.193 133 P CA -0.125 62.983 63.100 0.015 0.000 0.765 133 P CB 0.375 32.119 31.700 0.074 0.000 0.823 134 I N 2.314 122.867 120.570 -0.030 0.000 2.396 134 I HA 0.140 4.319 4.170 0.014 0.000 0.292 134 I C 0.915 177.017 176.117 -0.024 0.000 0.999 134 I CA -0.383 60.905 61.300 -0.021 0.000 1.310 134 I CB 0.733 38.712 38.000 -0.035 0.000 1.404 134 I HN 0.309 nan 8.210 nan 0.000 0.496 135 D N 4.053 124.455 120.400 0.002 0.000 2.399 135 D HA 0.188 4.836 4.640 0.014 0.000 0.241 135 D C -0.412 175.862 176.300 -0.043 0.000 1.133 135 D CA 0.242 54.233 54.000 -0.016 0.000 0.890 135 D CB 0.813 41.621 40.800 0.013 0.000 1.201 135 D HN 0.589 nan 8.370 nan 0.000 0.432 136 T N -0.622 113.878 114.554 -0.090 0.000 2.907 136 T HA 0.607 4.965 4.350 0.014 0.000 0.292 136 T C -0.265 174.300 174.700 -0.226 0.000 1.043 136 T CA -0.981 61.028 62.100 -0.152 0.000 1.003 136 T CB 1.497 70.287 68.868 -0.130 0.000 1.084 136 T HN 0.213 nan 8.240 nan 0.000 0.483 137 T N 2.236 116.519 114.554 -0.453 0.000 2.837 137 T HA 0.571 4.929 4.350 0.014 0.000 0.285 137 T C -0.272 174.147 174.700 -0.468 0.000 0.984 137 T CA -0.611 61.191 62.100 -0.497 0.000 1.049 137 T CB 0.719 69.152 68.868 -0.725 0.000 0.947 137 T HN 0.712 nan 8.240 nan 0.000 0.472 138 I N 3.789 124.249 120.570 -0.183 0.000 2.404 138 I HA 0.541 4.719 4.170 0.014 0.000 0.293 138 I C -1.045 175.083 176.117 0.019 0.000 0.992 138 I CA -0.827 60.448 61.300 -0.041 0.000 1.149 138 I CB 0.782 38.819 38.000 0.062 0.000 1.315 138 I HN 0.403 nan 8.210 nan 0.000 0.446 139 M N 6.186 125.845 119.600 0.100 0.000 2.550 139 M HA 0.499 4.987 4.480 0.014 0.000 0.292 139 M C -0.612 175.749 176.300 0.102 0.000 1.221 139 M CA -0.596 54.779 55.300 0.125 0.000 0.873 139 M CB 1.813 34.553 32.600 0.234 0.000 1.727 139 M HN 0.600 nan 8.290 nan 0.000 0.459 140 A N 2.020 124.881 122.820 0.068 0.000 2.331 140 A HA 0.476 4.805 4.320 0.014 0.000 0.283 140 A C -0.097 177.524 177.584 0.062 0.000 1.142 140 A CA -0.419 51.651 52.037 0.055 0.000 0.812 140 A CB 0.419 19.437 19.000 0.030 0.000 1.074 140 A HN 0.749 nan 8.150 nan 0.000 0.497 141 K N 1.564 122.001 120.400 0.063 0.000 2.234 141 K HA 0.291 4.619 4.320 0.014 0.000 0.282 141 K C -0.113 176.499 176.600 0.020 0.000 1.039 141 K CA -0.017 56.297 56.287 0.045 0.000 0.928 141 K CB 0.758 33.291 32.500 0.056 0.000 1.039 141 K HN 0.646 nan 8.250 nan 0.000 0.470 142 S N 3.713 119.400 115.700 -0.021 0.000 2.430 142 S HA 0.182 4.660 4.470 0.014 0.000 0.289 142 S C -1.008 173.492 174.600 -0.166 0.000 1.143 142 S CA -0.451 57.704 58.200 -0.075 0.000 1.067 142 S CB 0.308 63.458 63.200 -0.082 0.000 0.964 142 S HN 0.569 nan 8.310 nan 0.000 0.485 143 E N 2.576 122.650 120.200 -0.209 0.000 2.367 143 E HA 0.446 4.804 4.350 0.014 0.000 0.273 143 E C -1.410 174.795 176.600 -0.658 0.000 0.903 143 E CA -0.979 55.176 56.400 -0.410 0.000 0.764 143 E CB 2.105 31.604 29.700 -0.336 0.000 1.252 143 E HN 0.391 nan 8.360 nan 0.000 0.446 144 V N 3.055 122.432 119.914 -0.895 0.000 2.407 144 V HA 0.471 4.599 4.120 0.014 0.000 0.278 144 V C -0.826 174.624 176.094 -1.073 0.000 1.037 144 V CA -0.167 61.603 62.300 -0.883 0.000 0.900 144 V CB 0.043 31.446 31.823 -0.701 0.000 0.983 144 V HN 0.499 nan 8.190 nan 0.000 0.459 145 F N 2.483 122.054 119.950 -0.630 0.000 2.675 145 F HA 0.611 5.146 4.527 0.014 0.000 0.324 145 F C 0.175 175.775 175.800 -0.334 0.000 1.106 145 F CA -0.768 56.961 58.000 -0.452 0.000 0.970 145 F CB 1.255 40.009 39.000 -0.409 0.000 1.385 145 F HN 0.502 nan 8.300 nan 0.000 0.489 146 C N 2.628 122.018 119.300 0.151 0.000 2.365 146 C HA 0.763 5.231 4.460 0.014 0.000 0.351 146 C C 0.119 175.315 174.990 0.344 0.000 1.240 146 C CA -0.757 58.385 59.018 0.207 0.000 2.062 146 C CB -0.079 27.738 27.740 0.128 0.000 2.387 146 C HN 0.713 nan 8.230 nan 0.000 0.537 147 V N 5.048 125.184 119.914 0.369 0.000 2.788 147 V HA 0.261 4.390 4.120 0.014 0.000 0.307 147 V C -0.153 176.021 176.094 0.134 0.000 1.069 147 V CA 0.445 62.895 62.300 0.249 0.000 1.173 147 V CB 0.266 32.153 31.823 0.108 0.000 0.925 147 V HN 0.950 nan 8.190 nan 0.000 0.492 148 Q N 5.421 125.269 119.800 0.079 0.000 2.798 148 Q HA 0.359 4.707 4.340 0.014 0.000 0.250 148 Q C -1.857 174.147 176.000 0.005 0.000 1.006 148 Q CA -1.627 54.198 55.803 0.036 0.000 0.759 148 Q CB 1.877 30.629 28.738 0.022 0.000 1.201 148 Q HN 0.727 nan 8.270 nan 0.000 0.486 149 P HA -0.161 nan 4.420 nan 0.000 0.223 149 P C 0.264 177.556 177.300 -0.012 0.000 1.151 149 P CA 1.041 64.134 63.100 -0.012 0.000 0.787 149 P CB 0.633 32.328 31.700 -0.010 0.000 0.788 150 E N 0.834 121.029 120.200 -0.007 0.000 2.008 150 E HA -0.092 4.266 4.350 0.014 0.000 0.191 150 E C 2.100 178.692 176.600 -0.013 0.000 0.986 150 E CA 0.948 57.343 56.400 -0.009 0.000 0.807 150 E CB -0.289 29.408 29.700 -0.005 0.000 0.766 150 E HN 0.223 nan 8.360 nan 0.000 0.450 151 K N -0.090 120.302 120.400 -0.013 0.000 2.218 151 K HA -0.119 4.209 4.320 0.014 0.000 0.205 151 K C 1.163 177.748 176.600 -0.025 0.000 1.046 151 K CA 1.120 57.396 56.287 -0.019 0.000 0.933 151 K CB 0.140 32.627 32.500 -0.022 0.000 0.728 151 K HN 0.255 nan 8.250 nan 0.000 0.454 152 G N -1.635 107.148 108.800 -0.027 0.000 2.401 152 G HA2 0.125 4.094 3.960 0.014 0.000 0.068 152 G HA3 0.125 4.094 3.960 0.014 0.000 0.068 152 G C 0.393 175.268 174.900 -0.042 0.000 0.911 152 G CA -0.014 45.065 45.100 -0.035 0.000 1.242 152 G HN 0.240 nan 8.290 nan 0.000 0.504 153 G N -0.620 108.143 108.800 -0.060 0.000 2.652 153 G HA2 0.487 4.455 3.960 0.014 0.000 0.187 153 G HA3 0.487 4.455 3.960 0.014 0.000 0.187 153 G C 0.183 175.003 174.900 -0.134 0.000 1.219 153 G CA 0.195 45.243 45.100 -0.086 0.000 0.667 153 G HN 0.539 nan 8.290 nan 0.000 0.781 154 R N 0.673 121.074 120.500 -0.165 0.000 2.621 154 R HA 0.422 4.770 4.340 0.014 0.000 0.284 154 R C -1.064 175.176 176.300 -0.100 0.000 0.998 154 R CA -0.699 55.261 56.100 -0.234 0.000 0.895 154 R CB 2.490 32.511 30.300 -0.465 0.000 1.195 154 R HN 0.054 nan 8.270 nan 0.000 0.450 155 K N 2.785 123.168 120.400 -0.028 0.000 2.298 155 K HA 0.242 4.570 4.320 0.014 0.000 0.280 155 K C -2.175 174.425 176.600 0.001 0.000 1.032 155 K CA -1.517 54.716 56.287 -0.090 0.000 0.958 155 K CB 0.464 32.759 32.500 -0.342 0.000 0.978 155 K HN 0.227 nan 8.250 nan 0.000 0.472 156 P HA 0.042 nan 4.420 nan 0.000 0.274 156 P C -0.904 176.428 177.300 0.054 0.000 1.237 156 P CA -0.461 62.652 63.100 0.021 0.000 0.793 156 P CB 0.599 32.299 31.700 -0.001 0.000 0.977 157 A N 2.511 125.372 122.820 0.069 0.000 2.483 157 A HA 0.111 4.439 4.320 0.014 0.000 0.238 157 A C 0.515 178.142 177.584 0.072 0.000 1.070 157 A CA 0.019 52.109 52.037 0.087 0.000 0.770 157 A CB -0.251 18.788 19.000 0.065 0.000 1.008 157 A HN 0.447 nan 8.150 nan 0.000 0.497 158 R N 0.323 120.882 120.500 0.097 0.000 2.531 158 R HA 0.463 4.811 4.340 0.014 0.000 0.273 158 R C -0.788 175.562 176.300 0.083 0.000 1.070 158 R CA -0.272 55.886 56.100 0.096 0.000 1.112 158 R CB 0.515 30.887 30.300 0.120 0.000 1.049 158 R HN 0.663 nan 8.270 nan 0.000 0.508 159 L N 3.113 124.388 121.223 0.087 0.000 2.317 159 L HA 0.520 4.868 4.340 0.014 0.000 0.281 159 L C -0.281 176.670 176.870 0.136 0.000 1.024 159 L CA -0.800 54.094 54.840 0.089 0.000 0.810 159 L CB 1.455 43.548 42.059 0.056 0.000 1.240 159 L HN 0.480 nan 8.230 nan 0.000 0.427 160 I N 2.674 123.343 120.570 0.165 0.000 2.530 160 I HA 0.573 4.751 4.170 0.014 0.000 0.297 160 I C -0.980 175.295 176.117 0.264 0.000 1.011 160 I CA -0.430 61.007 61.300 0.227 0.000 1.107 160 I CB 2.040 40.180 38.000 0.233 0.000 1.285 160 I HN 0.230 nan 8.210 nan 0.000 0.436 161 V N 8.134 128.207 119.914 0.265 0.000 2.525 161 V HA 0.573 4.701 4.120 0.014 0.000 0.299 161 V C -0.984 175.249 176.094 0.233 0.000 1.034 161 V CA -0.464 61.925 62.300 0.149 0.000 0.863 161 V CB 1.225 33.128 31.823 0.134 0.000 0.999 161 V HN 0.600 nan 8.190 nan 0.000 0.423 162 F N 4.952 124.947 119.950 0.074 0.000 2.619 162 F HA 0.936 5.472 4.527 0.015 0.000 0.308 162 F C -3.026 172.812 175.800 0.064 0.000 1.097 162 F CA -2.491 55.553 58.000 0.073 0.000 0.953 162 F CB 1.745 40.782 39.000 0.063 0.000 1.287 162 F HN 0.308 nan 8.300 nan 0.000 0.446 163 P HA 0.182 nan 4.420 nan 0.000 0.282 163 P C -1.048 176.384 177.300 0.218 0.000 1.287 163 P CA -0.144 63.031 63.100 0.125 0.000 0.792 163 P CB 1.109 32.884 31.700 0.126 0.000 1.163 164 D N -1.095 119.407 120.400 0.169 0.000 2.382 164 D HA -0.025 4.623 4.640 0.014 0.000 0.240 164 D C 1.343 177.754 176.300 0.185 0.000 1.146 164 D CA -0.315 53.802 54.000 0.194 0.000 0.897 164 D CB 0.270 41.220 40.800 0.249 0.000 1.197 164 D HN 0.101 nan 8.370 nan 0.000 0.432 165 L N 3.218 124.521 121.223 0.134 0.000 2.043 165 L HA -0.029 4.320 4.340 0.014 0.000 0.212 165 L C 2.013 178.985 176.870 0.170 0.000 1.075 165 L CA 2.592 57.495 54.840 0.105 0.000 0.752 165 L CB -1.076 40.983 42.059 0.001 0.000 0.891 165 L HN 0.646 nan 8.230 nan 0.000 0.432 166 G N -1.299 107.641 108.800 0.232 0.000 2.422 166 G HA2 -0.187 3.781 3.960 0.014 0.000 0.218 166 G HA3 -0.187 3.781 3.960 0.014 0.000 0.218 166 G C 1.511 176.524 174.900 0.187 0.000 1.146 166 G CA 1.029 46.291 45.100 0.271 0.000 0.769 166 G HN 0.364 nan 8.290 nan 0.000 0.547 167 V N 0.687 120.700 119.914 0.165 0.000 2.358 167 V HA -0.146 3.982 4.120 0.014 0.000 0.246 167 V C 2.911 179.096 176.094 0.151 0.000 1.047 167 V CA 1.815 64.199 62.300 0.140 0.000 1.035 167 V CB -0.463 31.428 31.823 0.113 0.000 0.658 167 V HN 0.318 nan 8.190 nan 0.000 0.452 168 R N -0.222 120.369 120.500 0.151 0.000 2.091 168 R HA -0.144 4.204 4.340 0.014 0.000 0.238 168 R C 2.249 178.620 176.300 0.118 0.000 1.136 168 R CA 1.589 57.773 56.100 0.139 0.000 0.959 168 R CB -0.718 29.654 30.300 0.119 0.000 0.856 168 R HN 0.424 nan 8.270 nan 0.000 0.437 169 V N 0.650 120.629 119.914 0.109 0.000 2.287 169 V HA -0.329 3.799 4.120 0.014 0.000 0.248 169 V C 2.565 178.715 176.094 0.094 0.000 1.053 169 V CA 1.756 64.100 62.300 0.073 0.000 1.027 169 V CB -0.556 31.306 31.823 0.065 0.000 0.646 169 V HN 0.462 nan 8.190 nan 0.000 0.447 170 C N -0.214 119.186 119.300 0.166 0.000 2.413 170 C HA -0.162 4.306 4.460 0.014 0.000 0.277 170 C C 2.675 177.851 174.990 0.310 0.000 1.265 170 C CA 0.990 60.187 59.018 0.298 0.000 1.752 170 C CB -1.089 26.894 27.740 0.405 0.000 1.998 170 C HN 0.625 nan 8.230 nan 0.000 0.489 171 E N 0.791 121.127 120.200 0.228 0.000 2.058 171 E HA -0.227 4.131 4.350 0.014 0.000 0.194 171 E C 2.177 178.903 176.600 0.211 0.000 0.997 171 E CA 1.239 57.780 56.400 0.235 0.000 0.801 171 E CB -0.148 29.695 29.700 0.239 0.000 0.746 171 E HN 0.635 nan 8.360 nan 0.000 0.450 172 K N 0.386 120.879 120.400 0.156 0.000 2.020 172 K HA -0.168 4.160 4.320 0.014 0.000 0.212 172 K C 2.232 178.898 176.600 0.110 0.000 1.050 172 K CA 1.606 57.967 56.287 0.124 0.000 0.929 172 K CB -0.193 32.309 32.500 0.004 0.000 0.714 172 K HN 0.124 nan 8.250 nan 0.000 0.443 173 M N 0.205 119.834 119.600 0.048 0.000 2.082 173 M HA -0.236 4.252 4.480 0.014 0.000 0.258 173 M C 2.408 178.764 176.300 0.092 0.000 1.069 173 M CA 1.952 57.226 55.300 -0.044 0.000 1.102 173 M CB -0.372 32.027 32.600 -0.336 0.000 1.336 173 M HN 0.286 nan 8.290 nan 0.000 0.404 174 A N -0.836 122.145 122.820 0.269 0.000 1.935 174 A HA 0.078 4.406 4.320 0.014 0.000 0.214 174 A C 1.785 179.467 177.584 0.163 0.000 1.178 174 A CA 1.005 53.226 52.037 0.307 0.000 0.640 174 A CB -0.108 19.106 19.000 0.357 0.000 0.825 174 A HN 0.493 nan 8.150 nan 0.000 0.447 175 L N -2.811 118.497 121.223 0.142 0.000 3.086 175 L HA 0.204 4.553 4.340 0.014 0.000 0.274 175 L C 1.772 178.677 176.870 0.058 0.000 1.184 175 L CA -0.002 54.865 54.840 0.045 0.000 1.002 175 L CB 0.117 42.183 42.059 0.012 0.000 1.383 175 L HN 0.456 nan 8.230 nan 0.000 0.582 176 Y N 1.397 121.710 120.300 0.022 0.000 2.145 176 Y HA -0.311 4.247 4.550 0.013 0.000 0.286 176 Y C 2.214 178.138 175.900 0.041 0.000 1.145 176 Y CA 2.212 60.338 58.100 0.044 0.000 1.148 176 Y CB 0.101 38.579 38.460 0.030 0.000 0.981 176 Y HN 0.217 nan 8.280 nan 0.000 0.507 177 D N -0.713 119.726 120.400 0.064 0.000 2.178 177 D HA -0.149 4.499 4.640 0.014 0.000 0.202 177 D C 2.156 178.390 176.300 -0.110 0.000 0.974 177 D CA 1.185 55.165 54.000 -0.034 0.000 0.841 177 D CB -0.128 40.702 40.800 0.049 0.000 0.953 177 D HN 0.286 nan 8.370 nan 0.000 0.478 178 V N 0.310 120.155 119.914 -0.116 0.000 2.270 178 V HA -0.195 3.933 4.120 0.014 0.000 0.245 178 V C 2.685 178.643 176.094 -0.227 0.000 1.043 178 V CA 1.704 63.900 62.300 -0.174 0.000 1.014 178 V CB -0.465 31.205 31.823 -0.256 0.000 0.645 178 V HN 0.321 nan 8.190 nan 0.000 0.447 179 V N -2.372 117.391 119.914 -0.250 0.000 2.809 179 V HA -0.090 4.038 4.120 0.014 0.000 0.256 179 V C 2.013 177.943 176.094 -0.272 0.000 1.080 179 V CA 2.090 64.241 62.300 -0.248 0.000 1.102 179 V CB -0.416 31.292 31.823 -0.191 0.000 0.705 179 V HN 0.463 nan 8.190 nan 0.000 0.475 180 S N 0.256 115.784 115.700 -0.286 0.000 2.478 180 S HA 0.023 4.501 4.470 0.014 0.000 0.222 180 S C 1.780 176.280 174.600 -0.166 0.000 1.008 180 S CA 1.338 59.390 58.200 -0.246 0.000 0.928 180 S CB 0.080 63.075 63.200 -0.341 0.000 0.781 180 S HN 0.794 nan 8.310 nan 0.000 0.518 181 T N 1.113 115.566 114.554 -0.169 0.000 3.019 181 T HA 0.287 4.645 4.350 0.014 0.000 0.247 181 T C 1.603 176.204 174.700 -0.166 0.000 0.992 181 T CA -0.194 61.827 62.100 -0.132 0.000 1.036 181 T CB -0.176 68.637 68.868 -0.091 0.000 1.063 181 T HN 0.129 nan 8.240 nan 0.000 0.476 182 L N 1.997 123.115 121.223 -0.174 0.000 2.046 182 L HA 0.022 4.370 4.340 0.014 0.000 0.208 182 L C -1.007 175.713 176.870 -0.251 0.000 1.077 182 L CA 1.584 56.331 54.840 -0.156 0.000 0.747 182 L CB -0.662 41.349 42.059 -0.081 0.000 0.896 182 L HN 0.124 nan 8.230 nan 0.000 0.432 183 P HA -0.221 nan 4.420 nan 0.000 0.216 183 P C 1.256 178.135 177.300 -0.702 0.000 1.153 183 P CA 1.289 63.986 63.100 -0.670 0.000 0.848 183 P CB 0.023 31.030 31.700 -1.156 0.000 0.787 184 Q N 0.106 119.548 119.800 -0.598 0.000 2.084 184 Q HA -0.134 4.214 4.340 0.014 0.000 0.202 184 Q C 2.037 177.919 176.000 -0.197 0.000 0.978 184 Q CA 2.029 57.661 55.803 -0.285 0.000 0.844 184 Q CB -1.125 27.535 28.738 -0.131 0.000 0.898 184 Q HN 0.095 nan 8.270 nan 0.000 0.426 185 A N -0.543 122.168 122.820 -0.181 0.000 1.933 185 A HA -0.119 4.209 4.320 0.014 0.000 0.218 185 A C 2.194 179.699 177.584 -0.132 0.000 1.175 185 A CA 1.668 53.631 52.037 -0.123 0.000 0.628 185 A CB -0.595 18.346 19.000 -0.099 0.000 0.814 185 A HN 0.303 nan 8.150 nan 0.000 0.444 186 V N -1.034 118.767 119.914 -0.189 0.000 2.446 186 V HA -0.092 4.036 4.120 0.014 0.000 0.244 186 V C 2.332 178.262 176.094 -0.272 0.000 1.039 186 V CA 1.944 64.124 62.300 -0.200 0.000 1.045 186 V CB -0.404 31.285 31.823 -0.224 0.000 0.681 186 V HN 0.560 nan 8.190 nan 0.000 0.459 187 M N -1.237 118.147 119.600 -0.359 0.000 2.367 187 M HA 0.365 4.853 4.480 0.014 0.000 0.256 187 M C 1.412 177.608 176.300 -0.173 0.000 1.091 187 M CA 0.740 55.754 55.300 -0.476 0.000 1.049 187 M CB 0.620 32.843 32.600 -0.630 0.000 1.406 187 M HN 0.472 nan 8.290 nan 0.000 0.498 188 G N 1.650 110.382 108.800 -0.114 0.000 2.596 188 G HA2 -0.393 3.575 3.960 0.014 0.000 0.295 188 G HA3 -0.393 3.575 3.960 0.014 0.000 0.295 188 G C 0.781 175.666 174.900 -0.025 0.000 1.240 188 G CA 0.802 45.878 45.100 -0.040 0.000 0.985 188 G HN 0.524 nan 8.290 nan 0.000 0.555 189 S N -0.732 114.981 115.700 0.022 0.000 2.469 189 S HA 0.002 4.481 4.470 0.014 0.000 0.238 189 S C 2.223 176.757 174.600 -0.109 0.000 0.998 189 S CA 2.073 60.270 58.200 -0.004 0.000 0.957 189 S CB -0.227 63.067 63.200 0.156 0.000 0.764 189 S HN 1.118 nan 8.310 nan 0.000 0.514 190 S N 0.205 115.927 115.700 0.036 0.000 2.515 190 S HA 0.086 4.564 4.470 0.014 0.000 0.231 190 S C 0.259 174.878 174.600 0.032 0.000 0.987 190 S CA 0.064 58.318 58.200 0.091 0.000 0.936 190 S CB -0.433 62.935 63.200 0.279 0.000 0.766 190 S HN 0.719 nan 8.310 nan 0.000 0.528 191 Y N 2.736 122.924 120.300 -0.187 0.000 2.486 191 Y HA 0.479 5.037 4.550 0.013 0.000 0.348 191 Y C 1.234 176.952 175.900 -0.305 0.000 1.000 191 Y CA -1.371 56.597 58.100 -0.220 0.000 1.253 191 Y CB 0.169 38.498 38.460 -0.218 0.000 1.140 191 Y HN 0.037 nan 8.280 nan 0.000 0.526 192 G N 4.510 112.877 108.800 -0.721 0.000 2.422 192 G HA2 -0.250 3.718 3.960 0.014 0.000 0.218 192 G HA3 -0.250 3.718 3.960 0.014 0.000 0.218 192 G C 1.005 175.399 174.900 -0.843 0.000 1.140 192 G CA 0.233 44.930 45.100 -0.672 0.000 0.775 192 G HN 0.652 nan 8.290 nan 0.000 0.545 193 F N 1.277 120.557 119.950 -1.118 0.000 2.802 193 F HA 0.069 4.604 4.527 0.013 0.000 0.300 193 F C 2.765 178.399 175.800 -0.276 0.000 1.168 193 F CA 0.837 58.354 58.000 -0.806 0.000 1.433 193 F CB 0.042 38.548 39.000 -0.822 0.000 1.115 193 F HN 0.349 nan 8.300 nan 0.000 0.582 194 Q N -0.679 118.911 119.800 -0.351 0.000 2.451 194 Q HA -0.074 4.274 4.340 0.014 0.000 0.206 194 Q C -0.637 175.237 176.000 -0.210 0.000 0.947 194 Q CA 0.727 56.389 55.803 -0.234 0.000 0.937 194 Q CB -0.228 28.255 28.738 -0.426 0.000 1.025 194 Q HN 0.290 nan 8.270 nan 0.000 0.511 195 Y N 2.028 122.362 120.300 0.058 0.000 2.331 195 Y HA 0.284 4.842 4.550 0.013 0.000 0.338 195 Y C 0.562 176.311 175.900 -0.252 0.000 0.992 195 Y CA -1.376 56.679 58.100 -0.076 0.000 1.121 195 Y CB 1.471 39.846 38.460 -0.141 0.000 1.184 195 Y HN 0.120 nan 8.280 nan 0.000 0.469 196 S N 3.307 118.717 115.700 -0.482 0.000 2.587 196 S HA 0.110 4.588 4.470 0.014 0.000 0.260 196 S C -1.904 172.344 174.600 -0.588 0.000 1.353 196 S CA -0.824 56.647 58.200 -1.215 0.000 0.995 196 S CB 0.845 63.472 63.200 -0.955 0.000 0.912 196 S HN 0.445 nan 8.310 nan 0.000 0.568 197 P HA -0.150 nan 4.420 nan 0.000 0.215 197 P C 1.418 178.595 177.300 -0.205 0.000 1.157 197 P CA 1.720 64.627 63.100 -0.322 0.000 0.868 197 P CB -0.093 31.384 31.700 -0.372 0.000 0.788 198 K N -0.079 120.172 120.400 -0.250 0.000 2.148 198 K HA -0.161 4.167 4.320 0.014 0.000 0.204 198 K C 1.960 178.495 176.600 -0.108 0.000 1.050 198 K CA 1.386 57.603 56.287 -0.117 0.000 0.942 198 K CB -0.732 31.706 32.500 -0.104 0.000 0.724 198 K HN 0.167 nan 8.250 nan 0.000 0.446 199 Q N 0.460 120.178 119.800 -0.137 0.000 2.172 199 Q HA -0.034 4.314 4.340 0.014 0.000 0.200 199 Q C 2.277 178.136 176.000 -0.234 0.000 0.964 199 Q CA 0.986 56.729 55.803 -0.099 0.000 0.855 199 Q CB -0.019 28.741 28.738 0.036 0.000 0.918 199 Q HN 0.361 nan 8.270 nan 0.000 0.444 200 R N 0.383 120.762 120.500 -0.202 0.000 2.062 200 R HA -0.092 4.256 4.340 0.014 0.000 0.229 200 R C 2.203 178.410 176.300 -0.155 0.000 1.128 200 R CA 0.943 56.895 56.100 -0.246 0.000 0.960 200 R CB -0.284 29.966 30.300 -0.083 0.000 0.855 200 R HN 0.149 nan 8.270 nan 0.000 0.432 201 V N 1.567 121.418 119.914 -0.105 0.000 2.407 201 V HA -0.227 3.902 4.120 0.014 0.000 0.248 201 V C 2.216 178.238 176.094 -0.121 0.000 1.055 201 V CA 2.323 64.569 62.300 -0.089 0.000 1.049 201 V CB -0.304 31.506 31.823 -0.023 0.000 0.662 201 V HN 0.493 nan 8.190 nan 0.000 0.455 202 E N -0.875 119.263 120.200 -0.102 0.000 2.077 202 E HA -0.276 4.082 4.350 0.014 0.000 0.193 202 E C 2.129 178.656 176.600 -0.123 0.000 0.989 202 E CA 1.811 58.151 56.400 -0.099 0.000 0.800 202 E CB -0.354 29.311 29.700 -0.059 0.000 0.746 202 E HN 0.637 nan 8.360 nan 0.000 0.452 203 F N 1.354 121.118 119.950 -0.311 0.000 2.095 203 F HA -0.183 4.352 4.527 0.013 0.000 0.298 203 F C 1.964 177.631 175.800 -0.223 0.000 1.104 203 F CA 1.455 59.255 58.000 -0.333 0.000 1.232 203 F CB -0.229 38.383 39.000 -0.647 0.000 0.987 203 F HN 0.009 nan 8.300 nan 0.000 0.475 204 L N -0.906 120.182 121.223 -0.224 0.000 2.027 204 L HA -0.207 4.141 4.340 0.014 0.000 0.206 204 L C 2.360 179.083 176.870 -0.245 0.000 1.074 204 L CA 1.027 55.719 54.840 -0.245 0.000 0.745 204 L CB -0.842 41.122 42.059 -0.159 0.000 0.898 204 L HN -0.002 nan 8.230 nan 0.000 0.433 205 V N 0.111 119.861 119.914 -0.274 0.000 2.307 205 V HA -0.279 3.849 4.120 0.014 0.000 0.245 205 V C 2.018 177.998 176.094 -0.191 0.000 1.045 205 V CA 2.195 64.309 62.300 -0.310 0.000 1.024 205 V CB -0.791 30.707 31.823 -0.540 0.000 0.651 205 V HN 0.498 nan 8.190 nan 0.000 0.449 206 N N -0.264 118.311 118.700 -0.208 0.000 2.120 206 N HA -0.173 4.575 4.740 0.014 0.000 0.188 206 N C 1.831 177.219 175.510 -0.202 0.000 1.024 206 N CA 1.745 54.692 53.050 -0.171 0.000 0.852 206 N CB -0.253 38.142 38.487 -0.153 0.000 1.003 206 N HN 0.439 nan 8.380 nan 0.000 0.424 207 T N 0.544 114.894 114.554 -0.339 0.000 2.652 207 T HA -0.216 4.143 4.350 0.014 0.000 0.267 207 T C 1.336 175.944 174.700 -0.154 0.000 1.039 207 T CA 0.945 62.839 62.100 -0.342 0.000 1.153 207 T CB -0.416 68.114 68.868 -0.563 0.000 0.863 207 T HN 0.440 nan 8.240 nan 0.000 0.428 208 W N 2.154 123.290 121.300 -0.274 0.000 2.335 208 W HA -0.138 4.530 4.660 0.013 0.000 0.311 208 W C 1.953 178.381 176.519 -0.152 0.000 1.213 208 W CA 1.381 58.608 57.345 -0.197 0.000 1.274 208 W CB -0.213 29.127 29.460 -0.200 0.000 1.148 208 W HN 0.270 nan 8.180 nan 0.000 0.498 209 K N 0.218 120.628 120.400 0.017 0.000 2.288 209 K HA -0.125 4.204 4.320 0.014 0.000 0.201 209 K C 2.115 178.650 176.600 -0.107 0.000 1.048 209 K CA 1.499 57.760 56.287 -0.043 0.000 0.956 209 K CB -0.289 32.205 32.500 -0.010 0.000 0.746 209 K HN 0.074 nan 8.250 nan 0.000 0.461 210 S N 0.610 116.233 115.700 -0.128 0.000 2.515 210 S HA -0.015 4.463 4.470 0.014 0.000 0.231 210 S C 0.572 175.086 174.600 -0.142 0.000 0.987 210 S CA 0.381 58.508 58.200 -0.121 0.000 0.936 210 S CB 0.030 63.157 63.200 -0.120 0.000 0.766 210 S HN -0.022 nan 8.310 nan 0.000 0.528 211 K N 1.660 121.935 120.400 -0.208 0.000 2.118 211 K HA 0.312 4.640 4.320 0.014 0.000 0.267 211 K C 0.789 177.272 176.600 -0.194 0.000 0.991 211 K CA -0.475 55.684 56.287 -0.215 0.000 0.916 211 K CB 1.419 33.738 32.500 -0.302 0.000 1.041 211 K HN 0.178 nan 8.250 nan 0.000 0.455 212 K N 0.516 120.831 120.400 -0.142 0.000 2.026 212 K HA -0.105 4.223 4.320 0.014 0.000 0.208 212 K C 0.103 176.627 176.600 -0.127 0.000 1.048 212 K CA 1.218 57.439 56.287 -0.110 0.000 0.929 212 K CB 0.134 32.587 32.500 -0.078 0.000 0.713 212 K HN 0.504 nan 8.250 nan 0.000 0.439 213 C N 2.863 122.075 119.300 -0.147 0.000 2.801 213 C HA 0.494 4.962 4.460 0.014 0.000 0.296 213 C C -2.767 172.096 174.990 -0.211 0.000 1.054 213 C CA -2.432 56.499 59.018 -0.145 0.000 1.442 213 C CB 0.792 28.485 27.740 -0.077 0.000 1.860 213 C HN 0.314 nan 8.230 nan 0.000 0.459 214 P HA 0.259 nan 4.420 nan 0.000 0.279 214 P C -0.687 176.310 177.300 -0.505 0.000 1.239 214 P CA 0.053 62.721 63.100 -0.720 0.000 0.789 214 P CB 1.078 31.776 31.700 -1.669 0.000 0.933 215 M N 2.223 121.610 119.600 -0.354 0.000 2.464 215 M HA 0.682 5.170 4.480 0.014 0.000 0.308 215 M C -0.859 175.395 176.300 -0.077 0.000 1.127 215 M CA -0.358 54.815 55.300 -0.212 0.000 0.913 215 M CB 2.465 34.989 32.600 -0.127 0.000 1.689 215 M HN 0.589 nan 8.290 nan 0.000 0.445 216 G N 3.308 112.169 108.800 0.102 0.000 2.672 216 G HA2 0.821 4.789 3.960 0.014 0.000 0.292 216 G HA3 0.821 4.789 3.960 0.014 0.000 0.292 216 G C -2.018 172.983 174.900 0.169 0.000 1.375 216 G CA -0.624 44.563 45.100 0.146 0.000 0.890 216 G HN 0.781 nan 8.290 nan 0.000 0.476 217 F N -0.524 119.395 119.950 -0.051 0.000 2.654 217 F HA 0.795 5.330 4.527 0.013 0.000 0.308 217 F C -0.178 175.612 175.800 -0.015 0.000 1.108 217 F CA -1.409 56.560 58.000 -0.052 0.000 0.957 217 F CB 1.385 40.339 39.000 -0.077 0.000 1.309 217 F HN 0.650 nan 8.300 nan 0.000 0.446 218 S N 1.165 116.965 115.700 0.167 0.000 2.617 218 S HA 0.650 5.128 4.470 0.014 0.000 0.283 218 S C -1.520 173.288 174.600 0.348 0.000 1.189 218 S CA -0.564 57.715 58.200 0.132 0.000 1.036 218 S CB 1.619 64.865 63.200 0.077 0.000 1.014 218 S HN 0.902 nan 8.310 nan 0.000 0.522 219 Y N 1.262 121.687 120.300 0.207 0.000 2.326 219 Y HA 0.456 5.014 4.550 0.013 0.000 0.329 219 Y C -1.184 174.844 175.900 0.214 0.000 0.973 219 Y CA -0.788 57.490 58.100 0.296 0.000 1.162 219 Y CB 1.484 40.226 38.460 0.469 0.000 1.147 219 Y HN 0.885 nan 8.280 nan 0.000 0.456 220 D N 4.491 124.750 120.400 -0.235 0.000 2.392 220 D HA 0.264 4.912 4.640 0.014 0.000 0.228 220 D C -0.877 175.311 176.300 -0.187 0.000 1.074 220 D CA -0.128 53.811 54.000 -0.102 0.000 0.838 220 D CB 1.120 41.884 40.800 -0.060 0.000 1.067 220 D HN 0.464 nan 8.370 nan 0.000 0.511 221 T N 3.416 118.022 114.554 0.087 0.000 2.869 221 T HA 0.183 4.541 4.350 0.014 0.000 0.295 221 T C 0.408 175.207 174.700 0.164 0.000 0.987 221 T CA -0.520 61.697 62.100 0.195 0.000 1.109 221 T CB 0.764 69.944 68.868 0.521 0.000 0.932 221 T HN 0.332 nan 8.240 nan 0.000 0.518 222 R N 2.039 122.595 120.500 0.093 0.000 2.351 222 R HA 0.194 4.542 4.340 0.014 0.000 0.318 222 R C 0.245 176.652 176.300 0.179 0.000 1.055 222 R CA -0.172 55.977 56.100 0.082 0.000 0.968 222 R CB -0.694 29.596 30.300 -0.016 0.000 0.974 222 R HN 0.902 nan 8.270 nan 0.000 0.439 223 C N 6.275 125.714 119.300 0.231 0.000 3.896 223 C HA -0.177 4.292 4.460 0.014 0.000 0.300 223 C C 1.217 176.417 174.990 0.350 0.000 1.322 223 C CA 0.233 59.438 59.018 0.311 0.000 2.130 223 C CB -2.500 25.487 27.740 0.411 0.000 1.363 223 C HN 1.084 nan 8.230 nan 0.000 0.642 224 F N 1.739 121.810 119.950 0.200 0.000 2.087 224 F HA -0.141 4.395 4.527 0.016 0.000 0.299 224 F C 1.792 177.700 175.800 0.180 0.000 1.100 224 F CA 2.600 60.715 58.000 0.192 0.000 1.226 224 F CB -0.125 38.976 39.000 0.169 0.000 0.983 224 F HN 0.542 nan 8.300 nan 0.000 0.479 225 D N -0.519 120.113 120.400 0.387 0.000 2.182 225 D HA -0.151 4.497 4.640 0.014 0.000 0.201 225 D C 2.400 178.756 176.300 0.093 0.000 0.986 225 D CA 1.587 55.742 54.000 0.259 0.000 0.847 225 D CB -0.353 40.600 40.800 0.256 0.000 0.942 225 D HN 0.260 nan 8.370 nan 0.000 0.467 226 S N -0.821 114.935 115.700 0.094 0.000 2.496 226 S HA -0.072 4.406 4.470 0.014 0.000 0.224 226 S C 1.961 176.495 174.600 -0.111 0.000 0.996 226 S CA 1.102 59.248 58.200 -0.091 0.000 0.927 226 S CB -0.043 63.021 63.200 -0.226 0.000 0.774 226 S HN 0.496 nan 8.310 nan 0.000 0.524 227 T N -0.340 114.233 114.554 0.032 0.000 3.088 227 T HA 0.123 4.481 4.350 0.014 0.000 0.259 227 T C 0.598 175.221 174.700 -0.130 0.000 1.122 227 T CA 0.043 62.151 62.100 0.015 0.000 1.095 227 T CB -0.414 68.425 68.868 -0.048 0.000 0.930 227 T HN 0.036 nan 8.240 nan 0.000 0.508 228 V N 4.145 123.955 119.914 -0.174 0.000 2.446 228 V HA 0.299 4.427 4.120 0.014 0.000 0.276 228 V C 1.154 177.200 176.094 -0.080 0.000 1.030 228 V CA -0.362 61.863 62.300 -0.124 0.000 1.033 228 V CB -0.049 31.742 31.823 -0.053 0.000 0.993 228 V HN 0.698 nan 8.190 nan 0.000 0.477 229 T N 1.309 115.830 114.554 -0.056 0.000 2.847 229 T HA 0.320 4.678 4.350 0.014 0.000 0.279 229 T C 0.995 175.677 174.700 -0.031 0.000 0.984 229 T CA -0.638 61.433 62.100 -0.048 0.000 0.988 229 T CB 1.263 70.109 68.868 -0.037 0.000 1.040 229 T HN 0.654 nan 8.240 nan 0.000 0.528 230 E N 0.300 120.482 120.200 -0.029 0.000 2.110 230 E HA -0.144 4.214 4.350 0.014 0.000 0.193 230 E C 2.225 178.824 176.600 -0.002 0.000 0.988 230 E CA 1.187 57.581 56.400 -0.010 0.000 0.804 230 E CB -0.246 29.448 29.700 -0.009 0.000 0.745 230 E HN 0.678 nan 8.360 nan 0.000 0.458 231 S N 1.015 116.709 115.700 -0.010 0.000 2.370 231 S HA -0.191 4.287 4.470 0.014 0.000 0.226 231 S C 1.560 176.168 174.600 0.013 0.000 1.033 231 S CA 1.535 59.732 58.200 -0.006 0.000 1.011 231 S CB -0.200 62.984 63.200 -0.027 0.000 0.852 231 S HN 0.154 nan 8.310 nan 0.000 0.457 232 D N 1.047 121.456 120.400 0.015 0.000 2.123 232 D HA -0.055 4.593 4.640 0.014 0.000 0.196 232 D C 1.842 178.154 176.300 0.020 0.000 0.992 232 D CA 1.260 55.283 54.000 0.039 0.000 0.833 232 D CB -0.371 40.448 40.800 0.032 0.000 0.954 232 D HN 0.485 nan 8.370 nan 0.000 0.455 233 I N 0.474 121.055 120.570 0.017 0.000 2.439 233 I HA -0.151 4.027 4.170 0.014 0.000 0.251 233 I C 2.375 178.497 176.117 0.008 0.000 1.139 233 I CA 0.751 62.064 61.300 0.021 0.000 1.438 233 I CB 0.008 38.041 38.000 0.057 0.000 1.085 233 I HN -0.135 nan 8.210 nan 0.000 0.427 234 R N -0.124 120.383 120.500 0.011 0.000 2.115 234 R HA -0.050 4.298 4.340 0.014 0.000 0.226 234 R C 2.266 178.551 176.300 -0.024 0.000 1.100 234 R CA 0.828 56.930 56.100 0.004 0.000 0.980 234 R CB -0.286 30.021 30.300 0.011 0.000 0.875 234 R HN 0.192 nan 8.270 nan 0.000 0.445 235 V N 1.149 121.051 119.914 -0.019 0.000 2.358 235 V HA -0.233 3.895 4.120 0.014 0.000 0.246 235 V C 2.230 178.242 176.094 -0.136 0.000 1.047 235 V CA 1.734 64.013 62.300 -0.034 0.000 1.035 235 V CB -0.392 31.455 31.823 0.040 0.000 0.658 235 V HN 0.351 nan 8.190 nan 0.000 0.452 236 E N -0.096 119.989 120.200 -0.192 0.000 2.058 236 E HA -0.296 4.062 4.350 0.014 0.000 0.194 236 E C 2.351 178.524 176.600 -0.711 0.000 0.997 236 E CA 1.691 57.827 56.400 -0.441 0.000 0.801 236 E CB -0.124 29.364 29.700 -0.353 0.000 0.746 236 E HN 0.658 nan 8.360 nan 0.000 0.450 237 E N 0.155 120.136 120.200 -0.365 0.000 2.085 237 E HA -0.206 4.152 4.350 0.014 0.000 0.194 237 E C 2.108 178.649 176.600 -0.098 0.000 0.994 237 E CA 1.509 57.813 56.400 -0.161 0.000 0.801 237 E CB -0.101 29.622 29.700 0.038 0.000 0.743 237 E HN 0.247 nan 8.360 nan 0.000 0.453 238 S N 0.217 115.859 115.700 -0.097 0.000 2.419 238 S HA -0.153 4.325 4.470 0.014 0.000 0.235 238 S C 2.014 176.579 174.600 -0.058 0.000 1.019 238 S CA 1.085 59.255 58.200 -0.050 0.000 0.982 238 S CB -0.500 62.676 63.200 -0.039 0.000 0.789 238 S HN 0.320 nan 8.310 nan 0.000 0.490 239 I N -0.112 120.377 120.570 -0.136 0.000 2.233 239 I HA -0.085 4.094 4.170 0.014 0.000 0.243 239 I C 2.319 178.454 176.117 0.030 0.000 1.093 239 I CA 1.103 62.345 61.300 -0.096 0.000 1.380 239 I CB -0.564 37.336 38.000 -0.167 0.000 1.067 239 I HN 0.200 nan 8.210 nan 0.000 0.413 240 Y N 1.340 121.632 120.300 -0.014 0.000 2.151 240 Y HA -0.257 4.301 4.550 0.014 0.000 0.284 240 Y C 2.627 178.529 175.900 0.004 0.000 1.166 240 Y CA 0.793 58.890 58.100 -0.005 0.000 1.163 240 Y CB -1.162 37.307 38.460 0.015 0.000 0.974 240 Y HN 0.284 nan 8.280 nan 0.000 0.511 241 Q N -1.357 118.537 119.800 0.157 0.000 2.500 241 Q HA -0.095 4.253 4.340 0.014 0.000 0.213 241 Q C 2.156 178.191 176.000 0.058 0.000 0.974 241 Q CA 0.797 56.655 55.803 0.092 0.000 0.918 241 Q CB -0.624 28.153 28.738 0.064 0.000 0.980 241 Q HN 0.517 nan 8.270 nan 0.000 0.505 242 C N -0.054 119.277 119.300 0.052 0.000 2.481 242 C HA 0.043 4.511 4.460 0.014 0.000 0.275 242 C C 1.490 176.499 174.990 0.030 0.000 1.419 242 C CA -0.801 58.236 59.018 0.031 0.000 1.773 242 C CB -0.668 27.081 27.740 0.016 0.000 1.862 242 C HN 0.391 nan 8.230 nan 0.000 0.530 243 C N 1.448 120.774 119.300 0.043 0.000 2.656 243 C HA 0.212 4.680 4.460 0.014 0.000 0.391 243 C C 0.453 175.460 174.990 0.027 0.000 1.300 243 C CA -0.297 58.739 59.018 0.030 0.000 2.302 243 C CB -0.324 27.434 27.740 0.030 0.000 2.655 243 C HN 0.522 nan 8.230 nan 0.000 0.656 244 D N 0.924 121.336 120.400 0.019 0.000 2.343 244 D HA 0.484 5.132 4.640 0.014 0.000 0.255 244 D C -0.782 175.534 176.300 0.026 0.000 1.187 244 D CA 0.287 54.300 54.000 0.021 0.000 0.875 244 D CB 0.248 41.058 40.800 0.015 0.000 1.136 244 D HN 0.348 nan 8.370 nan 0.000 0.469 245 L N 2.690 123.933 121.223 0.033 0.000 2.370 245 L HA 0.664 5.012 4.340 0.014 0.000 0.266 245 L C 0.173 177.070 176.870 0.046 0.000 1.002 245 L CA -1.448 53.418 54.840 0.043 0.000 0.818 245 L CB 1.903 43.993 42.059 0.051 0.000 1.325 245 L HN 0.426 nan 8.230 nan 0.000 0.418 246 A N 2.466 125.321 122.820 0.058 0.000 2.483 246 A HA 0.348 4.676 4.320 0.014 0.000 0.238 246 A C -1.757 175.869 177.584 0.069 0.000 1.070 246 A CA -0.829 51.247 52.037 0.064 0.000 0.770 246 A CB -0.165 18.884 19.000 0.080 0.000 1.008 246 A HN 0.634 nan 8.150 nan 0.000 0.497 247 P HA -0.199 nan 4.420 nan 0.000 0.216 247 P C 1.078 178.405 177.300 0.045 0.000 1.157 247 P CA 1.791 64.917 63.100 0.044 0.000 0.880 247 P CB 0.107 31.829 31.700 0.037 0.000 0.791 248 E N -0.761 119.490 120.200 0.086 0.000 2.106 248 E HA -0.130 4.228 4.350 0.014 0.000 0.192 248 E C 2.082 178.741 176.600 0.099 0.000 0.984 248 E CA 1.109 57.569 56.400 0.100 0.000 0.806 248 E CB -0.467 29.402 29.700 0.282 0.000 0.750 248 E HN 0.164 nan 8.360 nan 0.000 0.458 249 A N 1.567 124.494 122.820 0.177 0.000 1.898 249 A HA -0.195 4.133 4.320 0.014 0.000 0.216 249 A C 2.107 179.736 177.584 0.075 0.000 1.181 249 A CA 1.400 53.540 52.037 0.172 0.000 0.620 249 A CB -0.422 18.675 19.000 0.162 0.000 0.819 249 A HN 0.066 nan 8.150 nan 0.000 0.442 250 R N -0.912 119.621 120.500 0.054 0.000 2.073 250 R HA -0.223 4.125 4.340 0.014 0.000 0.234 250 R C 2.433 178.734 176.300 0.002 0.000 1.134 250 R CA 1.985 58.106 56.100 0.036 0.000 0.952 250 R CB -0.244 30.076 30.300 0.033 0.000 0.850 250 R HN 0.556 nan 8.270 nan 0.000 0.433 251 Q N 0.223 120.002 119.800 -0.035 0.000 2.050 251 Q HA -0.072 4.276 4.340 0.014 0.000 0.202 251 Q C 1.821 177.738 176.000 -0.138 0.000 0.980 251 Q CA 2.180 57.933 55.803 -0.084 0.000 0.840 251 Q CB -0.340 28.333 28.738 -0.109 0.000 0.898 251 Q HN 0.418 nan 8.270 nan 0.000 0.424 252 A N 0.175 122.869 122.820 -0.210 0.000 1.908 252 A HA -0.171 4.157 4.320 0.014 0.000 0.218 252 A C 2.154 179.674 177.584 -0.107 0.000 1.181 252 A CA 1.625 53.496 52.037 -0.276 0.000 0.627 252 A CB -0.797 17.943 19.000 -0.434 0.000 0.818 252 A HN 0.490 nan 8.150 nan 0.000 0.445 253 I N -1.181 119.384 120.570 -0.009 0.000 2.226 253 I HA -0.243 3.935 4.170 0.014 0.000 0.245 253 I C 2.666 178.822 176.117 0.066 0.000 1.100 253 I CA 1.724 63.073 61.300 0.081 0.000 1.374 253 I CB -0.225 37.851 38.000 0.127 0.000 1.057 253 I HN 0.342 nan 8.210 nan 0.000 0.413 254 R N 0.927 121.441 120.500 0.023 0.000 2.073 254 R HA -0.132 4.216 4.340 0.014 0.000 0.234 254 R C 2.277 178.558 176.300 -0.031 0.000 1.134 254 R CA 2.107 58.213 56.100 0.010 0.000 0.952 254 R CB -0.460 29.837 30.300 -0.005 0.000 0.850 254 R HN 0.147 nan 8.270 nan 0.000 0.433 255 S N 0.213 115.866 115.700 -0.078 0.000 2.383 255 S HA -0.020 4.458 4.470 0.014 0.000 0.227 255 S C 1.768 176.278 174.600 -0.149 0.000 1.026 255 S CA 1.169 59.303 58.200 -0.110 0.000 0.981 255 S CB -0.184 62.928 63.200 -0.147 0.000 0.818 255 S HN 0.261 nan 8.310 nan 0.000 0.472 256 L N 0.926 122.032 121.223 -0.196 0.000 2.093 256 L HA -0.101 4.248 4.340 0.014 0.000 0.208 256 L C 2.663 179.255 176.870 -0.464 0.000 1.085 256 L CA 1.050 55.640 54.840 -0.417 0.000 0.755 256 L CB -1.003 40.753 42.059 -0.505 0.000 0.904 256 L HN 0.280 nan 8.230 nan 0.000 0.435 257 T N -0.800 113.675 114.554 -0.131 0.000 2.622 257 T HA -0.179 4.179 4.350 0.014 0.000 0.266 257 T C 1.797 176.498 174.700 0.002 0.000 1.047 257 T CA 1.344 63.487 62.100 0.072 0.000 1.159 257 T CB -0.118 68.840 68.868 0.150 0.000 0.863 257 T HN 0.265 nan 8.240 nan 0.000 0.422 258 E N 0.876 121.061 120.200 -0.025 0.000 2.150 258 E HA -0.018 4.340 4.350 0.014 0.000 0.193 258 E C 2.321 178.898 176.600 -0.037 0.000 0.985 258 E CA 0.958 57.346 56.400 -0.020 0.000 0.814 258 E CB -0.124 29.563 29.700 -0.022 0.000 0.752 258 E HN 0.451 nan 8.360 nan 0.000 0.466 259 R N -0.706 119.744 120.500 -0.083 0.000 2.265 259 R HA 0.128 4.476 4.340 0.014 0.000 0.194 259 R C 1.687 177.925 176.300 -0.103 0.000 0.931 259 R CA 0.212 56.263 56.100 -0.081 0.000 1.032 259 R CB 0.380 30.623 30.300 -0.095 0.000 0.980 259 R HN 0.034 nan 8.270 nan 0.000 0.497 260 L N -2.394 118.731 121.223 -0.163 0.000 2.678 260 L HA 0.189 4.537 4.340 0.014 0.000 0.187 260 L C 1.113 177.966 176.870 -0.028 0.000 1.073 260 L CA 0.712 55.459 54.840 -0.157 0.000 0.883 260 L CB -0.178 41.703 42.059 -0.297 0.000 1.501 260 L HN -0.139 nan 8.230 nan 0.000 0.488 261 Y N 1.470 121.782 120.300 0.021 0.000 2.242 261 Y HA -0.004 4.554 4.550 0.012 0.000 0.291 261 Y C 2.487 178.391 175.900 0.007 0.000 1.137 261 Y CA 1.461 59.581 58.100 0.032 0.000 1.181 261 Y CB -0.992 37.508 38.460 0.067 0.000 0.989 261 Y HN 0.350 nan 8.280 nan 0.000 0.527 262 I N -2.590 118.059 120.570 0.131 0.000 2.830 262 I HA 0.336 4.514 4.170 0.014 0.000 0.263 262 I C 1.043 177.164 176.117 0.006 0.000 1.230 262 I CA 1.015 62.351 61.300 0.060 0.000 1.480 262 I CB -0.422 37.605 38.000 0.044 0.000 1.095 262 I HN 0.127 nan 8.210 nan 0.000 0.455 263 G N -0.344 108.441 108.800 -0.024 0.000 2.359 263 G HA2 0.457 4.425 3.960 0.014 0.000 0.293 263 G HA3 0.457 4.425 3.960 0.014 0.000 0.293 263 G C -0.745 174.021 174.900 -0.223 0.000 1.300 263 G CA -0.280 44.744 45.100 -0.126 0.000 0.888 263 G HN 0.827 nan 8.290 nan 0.000 0.541 264 G N -1.122 107.309 108.800 -0.614 0.000 2.337 264 G HA2 0.665 4.634 3.960 0.014 0.000 0.298 264 G HA3 0.665 4.634 3.960 0.014 0.000 0.298 264 G C -3.482 170.753 174.900 -1.108 0.000 1.335 264 G CA 0.182 44.828 45.100 -0.757 0.000 0.875 264 G HN 0.877 nan 8.290 nan 0.000 0.579 265 P HA 0.478 nan 4.420 nan 0.000 0.271 265 P C -0.483 176.709 177.300 -0.179 0.000 1.218 265 P CA -0.096 62.846 63.100 -0.263 0.000 0.780 265 P CB 0.953 32.651 31.700 -0.004 0.000 0.901 266 L N 2.428 123.595 121.223 -0.093 0.000 2.322 266 L HA 0.502 4.850 4.340 0.014 0.000 0.281 266 L C 0.434 177.308 176.870 0.007 0.000 1.014 266 L CA -0.260 54.559 54.840 -0.035 0.000 0.815 266 L CB 1.707 43.784 42.059 0.030 0.000 1.247 266 L HN 0.259 nan 8.230 nan 0.000 0.421 267 T N 1.155 115.694 114.554 -0.024 0.000 2.841 267 T HA 0.352 4.710 4.350 0.014 0.000 0.283 267 T C -0.250 174.435 174.700 -0.024 0.000 1.000 267 T CA -0.852 61.239 62.100 -0.015 0.000 0.977 267 T CB 1.619 70.465 68.868 -0.037 0.000 0.979 267 T HN 0.656 nan 8.240 nan 0.000 0.446 268 N N 0.502 119.203 118.700 0.001 0.000 2.364 268 N HA 0.144 4.892 4.740 0.014 0.000 0.264 268 N C 1.429 176.930 175.510 -0.014 0.000 1.263 268 N CA -0.327 52.722 53.050 -0.001 0.000 0.959 268 N CB 0.176 38.671 38.487 0.015 0.000 1.204 268 N HN 0.475 nan 8.380 nan 0.000 0.550 269 S N -1.013 114.685 115.700 -0.002 0.000 2.474 269 S HA -0.082 4.396 4.470 0.014 0.000 0.235 269 S C 0.984 175.582 174.600 -0.004 0.000 0.997 269 S CA 0.615 58.816 58.200 0.002 0.000 0.949 269 S CB -0.430 62.783 63.200 0.022 0.000 0.766 269 S HN 0.626 nan 8.310 nan 0.000 0.517 270 K N 0.659 121.058 120.400 -0.003 0.000 2.444 270 K HA 0.247 4.576 4.320 0.014 0.000 0.193 270 K C 1.231 177.825 176.600 -0.009 0.000 1.024 270 K CA 0.387 56.671 56.287 -0.004 0.000 1.077 270 K CB -0.164 32.337 32.500 0.001 0.000 0.833 270 K HN 0.561 nan 8.250 nan 0.000 0.517 271 G N 1.834 110.626 108.800 -0.014 0.000 2.141 271 G HA2 -0.280 3.688 3.960 0.014 0.000 0.242 271 G HA3 -0.280 3.688 3.960 0.014 0.000 0.242 271 G C -0.300 174.598 174.900 -0.003 0.000 0.982 271 G CA -0.147 44.942 45.100 -0.017 0.000 0.662 271 G HN 0.354 nan 8.290 nan 0.000 0.527 272 Q N 0.130 119.934 119.800 0.007 0.000 2.235 272 Q HA 0.335 4.683 4.340 0.014 0.000 0.250 272 Q C 0.421 176.440 176.000 0.032 0.000 0.909 272 Q CA -0.574 55.241 55.803 0.020 0.000 0.910 272 Q CB 1.025 29.777 28.738 0.023 0.000 1.223 272 Q HN 0.401 nan 8.270 nan 0.000 0.432 273 N N 1.462 120.187 118.700 0.042 0.000 2.452 273 N HA -0.034 4.715 4.740 0.014 0.000 0.266 273 N C -0.237 175.326 175.510 0.088 0.000 1.209 273 N CA -0.236 52.849 53.050 0.059 0.000 0.929 273 N CB 0.578 39.102 38.487 0.061 0.000 1.063 273 N HN 0.603 nan 8.380 nan 0.000 0.472 274 C N 2.846 122.215 119.300 0.115 0.000 2.689 274 C HA 0.494 4.962 4.460 0.014 0.000 0.336 274 C C 0.979 176.143 174.990 0.289 0.000 1.304 274 C CA 0.786 59.918 59.018 0.190 0.000 1.860 274 C CB -0.759 27.097 27.740 0.193 0.000 2.405 274 C HN 0.946 nan 8.230 nan 0.000 0.557 275 G N -1.488 107.418 108.800 0.177 0.000 2.344 275 G HA2 0.341 4.310 3.960 0.014 0.000 0.282 275 G HA3 0.341 4.310 3.960 0.014 0.000 0.282 275 G C -2.266 172.664 174.900 0.050 0.000 1.281 275 G CA -0.279 44.875 45.100 0.091 0.000 0.877 275 G HN 0.098 nan 8.290 nan 0.000 0.494 276 Y N 0.458 120.641 120.300 -0.194 0.000 2.433 276 Y HA 0.741 5.301 4.550 0.017 0.000 0.337 276 Y C -0.021 175.746 175.900 -0.221 0.000 1.026 276 Y CA -0.848 57.158 58.100 -0.157 0.000 1.037 276 Y CB 2.052 40.433 38.460 -0.132 0.000 1.245 276 Y HN 0.665 nan 8.280 nan 0.000 0.443 277 R N 4.909 125.144 120.500 -0.442 0.000 2.346 277 R HA 0.524 4.872 4.340 0.014 0.000 0.311 277 R C -0.707 175.393 176.300 -0.333 0.000 0.983 277 R CA -0.571 55.266 56.100 -0.440 0.000 0.880 277 R CB 0.782 30.888 30.300 -0.324 0.000 1.100 277 R HN 0.879 nan 8.270 nan 0.000 0.453 278 R N 3.626 123.919 120.500 -0.344 0.000 2.748 278 R HA 0.226 4.574 4.340 0.014 0.000 0.395 278 R C -0.624 175.533 176.300 -0.238 0.000 1.128 278 R CA -0.346 55.639 56.100 -0.192 0.000 1.042 278 R CB 0.315 30.553 30.300 -0.103 0.000 1.392 278 R HN 0.750 nan 8.270 nan 0.000 0.582 279 C N -2.211 116.909 119.300 -0.301 0.000 3.335 279 C HA 0.603 5.071 4.460 0.014 0.000 0.356 279 C C -0.342 174.576 174.990 -0.120 0.000 1.570 279 C CA -1.572 57.310 59.018 -0.226 0.000 1.271 279 C CB 1.239 28.783 27.740 -0.326 0.000 1.873 279 C HN 0.366 nan 8.230 nan 0.000 0.439 280 R N 1.170 121.649 120.500 -0.034 0.000 2.522 280 R HA 0.493 4.841 4.340 0.014 0.000 0.284 280 R C 0.090 176.437 176.300 0.079 0.000 1.032 280 R CA 0.954 57.085 56.100 0.051 0.000 1.049 280 R CB -0.044 30.323 30.300 0.111 0.000 0.956 280 R HN 1.195 nan 8.270 nan 0.000 0.422 281 A N 3.273 126.156 122.820 0.105 0.000 2.331 281 A HA 0.266 4.594 4.320 0.014 0.000 0.283 281 A C 0.991 178.670 177.584 0.157 0.000 1.142 281 A CA 0.033 52.154 52.037 0.141 0.000 0.812 281 A CB 0.670 19.758 19.000 0.146 0.000 1.074 281 A HN 1.012 nan 8.150 nan 0.000 0.497 282 S N 1.973 117.779 115.700 0.177 0.000 2.436 282 S HA 0.060 4.538 4.470 0.014 0.000 0.228 282 S C 1.107 175.800 174.600 0.155 0.000 1.014 282 S CA 0.864 59.164 58.200 0.166 0.000 0.950 282 S CB -0.053 63.251 63.200 0.173 0.000 0.784 282 S HN 1.309 nan 8.310 nan 0.000 0.504 283 G N 2.081 110.997 108.800 0.193 0.000 4.486 283 G HA2 0.532 4.501 3.960 0.014 0.000 0.306 283 G HA3 0.532 4.501 3.960 0.014 0.000 0.306 283 G C -0.192 174.832 174.900 0.207 0.000 1.331 283 G CA -0.076 45.143 45.100 0.198 0.000 1.113 283 G HN 0.641 nan 8.290 nan 0.000 0.594 284 V N -2.243 117.774 119.914 0.173 0.000 3.126 284 V HA 0.598 4.727 4.120 0.014 0.000 0.314 284 V C 1.209 177.373 176.094 0.117 0.000 1.138 284 V CA -0.965 61.450 62.300 0.192 0.000 1.034 284 V CB 1.746 33.745 31.823 0.292 0.000 1.075 284 V HN 0.071 nan 8.190 nan 0.000 0.442 285 L N 2.129 123.432 121.223 0.133 0.000 2.201 285 L HA 0.030 4.378 4.340 0.014 0.000 0.212 285 L C 2.180 179.057 176.870 0.011 0.000 1.105 285 L CA 2.934 57.836 54.840 0.103 0.000 0.775 285 L CB -0.679 41.472 42.059 0.153 0.000 0.913 285 L HN 1.082 nan 8.230 nan 0.000 0.440 286 T N -6.202 108.281 114.554 -0.117 0.000 3.107 286 T HA 0.032 4.390 4.350 0.014 0.000 0.249 286 T C 1.530 176.169 174.700 -0.102 0.000 1.096 286 T CA 0.670 62.658 62.100 -0.187 0.000 1.012 286 T CB -0.555 68.044 68.868 -0.448 0.000 0.977 286 T HN 0.214 nan 8.240 nan 0.000 0.527 287 T N 1.831 116.355 114.554 -0.049 0.000 2.777 287 T HA -0.104 4.254 4.350 0.014 0.000 0.266 287 T C 2.219 176.932 174.700 0.022 0.000 1.040 287 T CA 1.592 63.700 62.100 0.013 0.000 1.141 287 T CB -0.507 68.394 68.868 0.055 0.000 0.868 287 T HN 0.521 nan 8.240 nan 0.000 0.444 288 S N -0.057 115.630 115.700 -0.021 0.000 2.345 288 S HA -0.147 4.331 4.470 0.014 0.000 0.220 288 S C 2.459 177.058 174.600 -0.002 0.000 1.031 288 S CA 1.382 59.551 58.200 -0.050 0.000 0.996 288 S CB -0.935 62.127 63.200 -0.231 0.000 0.882 288 S HN 0.672 nan 8.310 nan 0.000 0.445 289 C N 1.290 120.568 119.300 -0.036 0.000 2.432 289 C HA 0.083 4.552 4.460 0.014 0.000 0.277 289 C C 2.838 177.869 174.990 0.068 0.000 1.249 289 C CA 1.226 60.245 59.018 0.001 0.000 1.725 289 C CB -1.791 25.923 27.740 -0.043 0.000 2.028 289 C HN 0.704 nan 8.230 nan 0.000 0.477 290 G N 0.358 109.209 108.800 0.085 0.000 2.418 290 G HA2 -0.193 3.775 3.960 0.014 0.000 0.217 290 G HA3 -0.193 3.775 3.960 0.014 0.000 0.217 290 G C 1.512 176.485 174.900 0.122 0.000 1.158 290 G CA 1.013 46.167 45.100 0.091 0.000 0.771 290 G HN 0.596 nan 8.290 nan 0.000 0.545 291 N N 0.509 119.290 118.700 0.135 0.000 2.120 291 N HA -0.082 4.667 4.740 0.014 0.000 0.188 291 N C 2.411 177.969 175.510 0.080 0.000 1.024 291 N CA 1.622 54.766 53.050 0.157 0.000 0.852 291 N CB -0.737 37.767 38.487 0.027 0.000 1.003 291 N HN 0.246 nan 8.380 nan 0.000 0.424 292 T N 1.778 116.389 114.554 0.094 0.000 2.674 292 T HA -0.033 4.325 4.350 0.014 0.000 0.265 292 T C 2.139 176.923 174.700 0.140 0.000 1.039 292 T CA 0.794 62.974 62.100 0.132 0.000 1.150 292 T CB -0.378 68.638 68.868 0.247 0.000 0.864 292 T HN 0.133 nan 8.240 nan 0.000 0.427 293 L N 0.671 121.949 121.223 0.092 0.000 2.046 293 L HA -0.134 4.214 4.340 0.014 0.000 0.208 293 L C 2.958 179.911 176.870 0.139 0.000 1.077 293 L CA 1.260 56.140 54.840 0.067 0.000 0.747 293 L CB -1.146 40.905 42.059 -0.012 0.000 0.896 293 L HN 0.293 nan 8.230 nan 0.000 0.432 294 T N -1.226 113.427 114.554 0.166 0.000 2.708 294 T HA -0.249 4.110 4.350 0.014 0.000 0.266 294 T C 2.029 176.907 174.700 0.296 0.000 1.037 294 T CA 1.599 63.832 62.100 0.222 0.000 1.146 294 T CB -0.491 68.555 68.868 0.297 0.000 0.865 294 T HN 0.486 nan 8.240 nan 0.000 0.435 295 C N 0.607 120.121 119.300 0.357 0.000 2.429 295 C HA -0.074 4.394 4.460 0.014 0.000 0.277 295 C C 2.405 177.544 174.990 0.247 0.000 1.262 295 C CA 0.482 59.702 59.018 0.336 0.000 1.733 295 C CB -1.462 26.380 27.740 0.170 0.000 2.010 295 C HN 0.642 nan 8.230 nan 0.000 0.483 296 Y N 1.025 121.381 120.300 0.093 0.000 2.181 296 Y HA -0.112 4.446 4.550 0.013 0.000 0.288 296 Y C 2.173 178.085 175.900 0.021 0.000 1.146 296 Y CA 2.082 60.217 58.100 0.058 0.000 1.164 296 Y CB -0.557 37.925 38.460 0.037 0.000 0.982 296 Y HN 0.338 nan 8.280 nan 0.000 0.515 297 L N 1.104 122.420 121.223 0.155 0.000 1.989 297 L HA -0.202 4.147 4.340 0.014 0.000 0.211 297 L C 2.114 178.890 176.870 -0.157 0.000 1.071 297 L CA 2.027 56.823 54.840 -0.074 0.000 0.749 297 L CB -0.984 40.983 42.059 -0.153 0.000 0.890 297 L HN 0.161 nan 8.230 nan 0.000 0.431 298 K N -0.483 119.897 120.400 -0.033 0.000 2.026 298 K HA -0.103 4.225 4.320 0.014 0.000 0.208 298 K C 2.071 178.710 176.600 0.065 0.000 1.048 298 K CA 1.485 57.787 56.287 0.025 0.000 0.929 298 K CB -0.452 32.151 32.500 0.171 0.000 0.713 298 K HN 0.498 nan 8.250 nan 0.000 0.439 299 A N 0.873 123.719 122.820 0.045 0.000 1.930 299 A HA -0.119 4.209 4.320 0.014 0.000 0.217 299 A C 2.210 179.835 177.584 0.068 0.000 1.175 299 A CA 1.814 53.909 52.037 0.096 0.000 0.627 299 A CB -0.850 18.259 19.000 0.182 0.000 0.815 299 A HN 0.239 nan 8.150 nan 0.000 0.443 300 T N 0.381 114.849 114.554 -0.144 0.000 2.746 300 T HA -0.048 4.310 4.350 0.014 0.000 0.267 300 T C 2.206 176.859 174.700 -0.078 0.000 1.039 300 T CA 1.649 63.626 62.100 -0.206 0.000 1.142 300 T CB -0.401 68.182 68.868 -0.475 0.000 0.866 300 T HN 0.580 nan 8.240 nan 0.000 0.444 301 A N 1.284 124.077 122.820 -0.045 0.000 1.898 301 A HA 0.266 4.595 4.320 0.014 0.000 0.216 301 A C 2.626 180.274 177.584 0.107 0.000 1.181 301 A CA 1.630 53.700 52.037 0.054 0.000 0.620 301 A CB -1.010 18.032 19.000 0.072 0.000 0.819 301 A HN 0.494 nan 8.150 nan 0.000 0.442 302 A N -0.964 121.940 122.820 0.139 0.000 1.969 302 A HA -0.148 4.181 4.320 0.014 0.000 0.218 302 A C 2.245 179.879 177.584 0.084 0.000 1.169 302 A CA 1.577 53.586 52.037 -0.047 0.000 0.635 302 A CB -1.256 17.432 19.000 -0.520 0.000 0.810 302 A HN 0.588 nan 8.150 nan 0.000 0.445 303 C N -0.793 118.645 119.300 0.231 0.000 2.413 303 C HA -0.115 4.353 4.460 0.014 0.000 0.277 303 C C 2.885 177.894 174.990 0.033 0.000 1.265 303 C CA 1.177 60.328 59.018 0.222 0.000 1.752 303 C CB -1.318 26.503 27.740 0.135 0.000 1.998 303 C HN 0.605 nan 8.230 nan 0.000 0.489 304 R N 1.008 121.446 120.500 -0.104 0.000 2.066 304 R HA -0.070 4.279 4.340 0.014 0.000 0.232 304 R C 2.464 178.544 176.300 -0.366 0.000 1.131 304 R CA 1.549 57.476 56.100 -0.288 0.000 0.955 304 R CB -0.591 29.394 30.300 -0.525 0.000 0.851 304 R HN 0.528 nan 8.270 nan 0.000 0.432 305 A N 1.441 124.043 122.820 -0.365 0.000 1.908 305 A HA -0.126 4.202 4.320 0.014 0.000 0.218 305 A C 2.289 179.848 177.584 -0.043 0.000 1.181 305 A CA 1.815 53.761 52.037 -0.151 0.000 0.627 305 A CB -0.551 18.417 19.000 -0.053 0.000 0.818 305 A HN 0.407 nan 8.150 nan 0.000 0.445 306 A N -1.406 121.414 122.820 0.001 0.000 2.167 306 A HA 0.206 4.534 4.320 0.014 0.000 0.214 306 A C 1.039 178.643 177.584 0.033 0.000 1.151 306 A CA 0.952 53.020 52.037 0.051 0.000 0.735 306 A CB -0.422 18.674 19.000 0.161 0.000 0.802 306 A HN 0.524 nan 8.150 nan 0.000 0.467 307 K N -1.160 119.245 120.400 0.008 0.000 3.096 307 K HA -0.157 4.171 4.320 0.014 0.000 0.266 307 K C -0.784 175.826 176.600 0.017 0.000 1.043 307 K CA 0.374 56.665 56.287 0.006 0.000 0.758 307 K CB -2.010 30.497 32.500 0.011 0.000 1.260 307 K HN 0.534 nan 8.250 nan 0.000 0.481 308 L N 1.519 122.759 121.223 0.029 0.000 2.397 308 L HA 0.074 4.422 4.340 0.014 0.000 0.271 308 L C 0.973 177.848 176.870 0.008 0.000 1.148 308 L CA -0.188 54.668 54.840 0.026 0.000 0.825 308 L CB 0.546 42.634 42.059 0.047 0.000 1.117 308 L HN 0.109 nan 8.230 nan 0.000 0.456 309 Q N 2.527 122.327 119.800 -0.001 0.000 2.278 309 Q HA 0.109 4.457 4.340 0.014 0.000 0.257 309 Q C -0.424 175.561 176.000 -0.025 0.000 0.928 309 Q CA -0.432 55.364 55.803 -0.012 0.000 0.932 309 Q CB 1.316 30.045 28.738 -0.014 0.000 1.221 309 Q HN 0.518 nan 8.270 nan 0.000 0.434 310 D N 1.056 121.442 120.400 -0.024 0.000 2.746 310 D HA -0.169 4.479 4.640 0.014 0.000 0.241 310 D C -1.162 175.112 176.300 -0.044 0.000 1.140 310 D CA 0.246 54.227 54.000 -0.033 0.000 0.707 310 D CB -0.968 39.805 40.800 -0.045 0.000 1.034 310 D HN 0.535 nan 8.370 nan 0.000 0.423 311 C N 0.913 120.193 119.300 -0.033 0.000 2.536 311 C HA 0.640 5.109 4.460 0.014 0.000 0.396 311 C C 0.863 175.834 174.990 -0.033 0.000 1.279 311 C CA -0.270 58.720 59.018 -0.046 0.000 2.148 311 C CB 1.045 28.761 27.740 -0.040 0.000 2.584 311 C HN 0.478 nan 8.230 nan 0.000 0.579 312 T N 5.174 119.700 114.554 -0.047 0.000 2.841 312 T HA 0.531 4.889 4.350 0.014 0.000 0.285 312 T C -0.398 174.308 174.700 0.010 0.000 0.991 312 T CA -0.285 61.819 62.100 0.006 0.000 0.966 312 T CB 0.934 69.781 68.868 -0.035 0.000 0.962 312 T HN 0.534 nan 8.240 nan 0.000 0.438 313 M N 3.056 122.708 119.600 0.087 0.000 2.578 313 M HA 0.651 5.139 4.480 0.014 0.000 0.321 313 M C -1.290 175.128 176.300 0.196 0.000 1.182 313 M CA -1.171 54.176 55.300 0.078 0.000 0.965 313 M CB 1.985 34.614 32.600 0.049 0.000 1.694 313 M HN 0.307 nan 8.290 nan 0.000 0.461 314 L N 2.551 123.853 121.223 0.131 0.000 2.376 314 L HA 0.678 5.026 4.340 0.014 0.000 0.275 314 L C -1.417 175.464 176.870 0.019 0.000 0.987 314 L CA -0.497 54.409 54.840 0.110 0.000 0.828 314 L CB 1.917 44.068 42.059 0.153 0.000 1.249 314 L HN 0.512 nan 8.230 nan 0.000 0.409 315 V N 4.452 124.359 119.914 -0.011 0.000 2.531 315 V HA 0.568 4.696 4.120 0.014 0.000 0.301 315 V C -0.483 175.487 176.094 -0.206 0.000 1.034 315 V CA -0.737 61.547 62.300 -0.026 0.000 0.865 315 V CB 1.864 33.762 31.823 0.125 0.000 0.995 315 V HN 0.760 nan 8.190 nan 0.000 0.424 316 N N 3.827 122.367 118.700 -0.268 0.000 2.617 316 N HA 0.485 5.233 4.740 0.014 0.000 0.263 316 N C 0.581 176.031 175.510 -0.099 0.000 1.074 316 N CA 0.439 53.182 53.050 -0.512 0.000 0.841 316 N CB 2.132 40.120 38.487 -0.831 0.000 1.221 316 N HN 1.066 nan 8.380 nan 0.000 0.529 317 G N 3.326 112.197 108.800 0.117 0.000 2.561 317 G HA2 -0.376 3.592 3.960 0.014 0.000 0.289 317 G HA3 -0.376 3.592 3.960 0.014 0.000 0.289 317 G C 0.464 175.239 174.900 -0.209 0.000 1.169 317 G CA 0.814 45.926 45.100 0.021 0.000 0.980 317 G HN 0.637 nan 8.290 nan 0.000 0.550 318 D N 1.067 121.247 120.400 -0.366 0.000 2.340 318 D HA 0.127 4.776 4.640 0.014 0.000 0.220 318 D C 0.436 176.629 176.300 -0.179 0.000 1.039 318 D CA 0.874 54.509 54.000 -0.609 0.000 0.866 318 D CB -0.040 40.301 40.800 -0.764 0.000 0.913 318 D HN 0.415 nan 8.370 nan 0.000 0.523 319 D N 0.498 120.842 120.400 -0.094 0.000 2.280 319 D HA 0.302 4.950 4.640 0.014 0.000 0.243 319 D C -1.046 175.248 176.300 -0.011 0.000 1.129 319 D CA -0.544 53.441 54.000 -0.025 0.000 0.848 319 D CB 1.091 41.866 40.800 -0.042 0.000 1.107 319 D HN 0.062 nan 8.370 nan 0.000 0.471 320 L N 5.189 126.445 121.223 0.055 0.000 2.409 320 L HA 0.480 4.829 4.340 0.014 0.000 0.272 320 L C -1.688 175.191 176.870 0.015 0.000 0.980 320 L CA -0.707 54.173 54.840 0.066 0.000 0.826 320 L CB 1.874 44.041 42.059 0.182 0.000 1.268 320 L HN 0.138 nan 8.230 nan 0.000 0.407 321 V N 6.024 125.902 119.914 -0.060 0.000 2.656 321 V HA 0.815 4.943 4.120 0.014 0.000 0.307 321 V C -1.385 174.548 176.094 -0.270 0.000 1.051 321 V CA -0.353 61.850 62.300 -0.162 0.000 0.893 321 V CB 2.324 34.090 31.823 -0.096 0.000 0.999 321 V HN 0.583 nan 8.190 nan 0.000 0.426 322 V N 7.619 127.188 119.914 -0.576 0.000 2.588 322 V HA 0.582 4.710 4.120 0.014 0.000 0.304 322 V C -0.410 175.409 176.094 -0.458 0.000 1.042 322 V CA -0.448 61.492 62.300 -0.600 0.000 0.877 322 V CB 1.801 33.003 31.823 -1.035 0.000 0.996 322 V HN 0.761 nan 8.190 nan 0.000 0.425 323 I N 4.967 125.404 120.570 -0.222 0.000 2.436 323 I HA 0.685 4.863 4.170 0.014 0.000 0.289 323 I C -0.040 175.995 176.117 -0.136 0.000 1.010 323 I CA -0.306 60.922 61.300 -0.119 0.000 1.098 323 I CB 1.655 39.636 38.000 -0.031 0.000 1.266 323 I HN 0.897 nan 8.210 nan 0.000 0.434 324 C N 2.673 121.894 119.300 -0.132 0.000 3.336 324 C HA 0.584 5.052 4.460 0.014 0.000 0.352 324 C C -0.558 174.348 174.990 -0.139 0.000 1.567 324 C CA -0.890 58.062 59.018 -0.110 0.000 1.328 324 C CB 1.872 29.582 27.740 -0.050 0.000 1.922 324 C HN 0.616 nan 8.230 nan 0.000 0.439 325 E N 1.782 121.922 120.200 -0.100 0.000 2.229 325 E HA 0.281 4.639 4.350 0.014 0.000 0.283 325 E C -0.028 176.545 176.600 -0.046 0.000 1.030 325 E CA 0.459 56.802 56.400 -0.095 0.000 0.836 325 E CB 1.727 31.384 29.700 -0.072 0.000 1.068 325 E HN 0.719 nan 8.360 nan 0.000 0.401 326 S N 1.942 117.625 115.700 -0.028 0.000 2.549 326 S HA 0.211 4.689 4.470 0.014 0.000 0.283 326 S C 0.636 175.249 174.600 0.021 0.000 1.320 326 S CA 0.073 58.302 58.200 0.049 0.000 1.058 326 S CB 0.570 63.848 63.200 0.131 0.000 0.882 326 S HN 0.532 nan 8.310 nan 0.000 0.498 327 A N 3.770 126.609 122.820 0.033 0.000 2.387 327 A HA 0.638 4.966 4.320 0.014 0.000 0.234 327 A C 0.985 178.577 177.584 0.013 0.000 1.253 327 A CA 0.293 52.338 52.037 0.014 0.000 0.894 327 A CB -0.926 18.082 19.000 0.013 0.000 0.963 327 A HN 1.846 nan 8.150 nan 0.000 0.508 328 G N -2.077 106.736 108.800 0.022 0.000 2.515 328 G HA2 0.007 3.975 3.960 0.014 0.000 0.686 328 G HA3 0.007 3.975 3.960 0.014 0.000 0.686 328 G C 0.377 175.291 174.900 0.024 0.000 1.274 328 G CA -0.186 44.911 45.100 -0.005 0.000 0.874 328 G HN 0.269 nan 8.290 nan 0.000 0.631 329 T N 0.636 115.176 114.554 -0.023 0.000 2.622 329 T HA -0.161 4.197 4.350 0.014 0.000 0.266 329 T C 2.467 177.198 174.700 0.053 0.000 1.047 329 T CA 2.255 64.363 62.100 0.014 0.000 1.159 329 T CB -0.238 68.603 68.868 -0.045 0.000 0.863 329 T HN 0.545 nan 8.240 nan 0.000 0.422 330 Q N 0.697 120.511 119.800 0.022 0.000 2.083 330 Q HA -0.088 4.260 4.340 0.014 0.000 0.198 330 Q C 2.536 178.550 176.000 0.023 0.000 0.969 330 Q CA 1.088 56.904 55.803 0.021 0.000 0.838 330 Q CB -0.327 28.416 28.738 0.008 0.000 0.900 330 Q HN 0.729 nan 8.270 nan 0.000 0.436 331 E N 0.893 121.105 120.200 0.022 0.000 2.150 331 E HA -0.171 4.187 4.350 0.014 0.000 0.193 331 E C 1.100 177.715 176.600 0.025 0.000 0.985 331 E CA 0.936 57.347 56.400 0.019 0.000 0.814 331 E CB -0.215 29.493 29.700 0.014 0.000 0.752 331 E HN 0.247 nan 8.360 nan 0.000 0.466 332 D N 1.789 122.218 120.400 0.048 0.000 2.097 332 D HA -0.040 4.608 4.640 0.014 0.000 0.197 332 D C 2.017 178.323 176.300 0.009 0.000 0.984 332 D CA 1.963 55.993 54.000 0.050 0.000 0.826 332 D CB -0.367 40.518 40.800 0.141 0.000 0.973 332 D HN 0.287 nan 8.370 nan 0.000 0.460 333 A N 1.038 123.875 122.820 0.029 0.000 1.908 333 A HA -0.088 4.240 4.320 0.014 0.000 0.218 333 A C 2.306 179.880 177.584 -0.016 0.000 1.181 333 A CA 2.423 54.461 52.037 0.002 0.000 0.627 333 A CB -0.811 18.202 19.000 0.023 0.000 0.818 333 A HN 0.239 nan 8.150 nan 0.000 0.445 334 A N -0.199 122.619 122.820 -0.003 0.000 1.877 334 A HA 0.157 4.485 4.320 0.014 0.000 0.216 334 A C 2.524 180.104 177.584 -0.006 0.000 1.186 334 A CA 2.167 54.203 52.037 -0.003 0.000 0.620 334 A CB -1.063 17.939 19.000 0.003 0.000 0.822 334 A HN 1.092 nan 8.150 nan 0.000 0.443 335 A N -0.660 122.155 122.820 -0.008 0.000 1.902 335 A HA -0.042 4.286 4.320 0.014 0.000 0.217 335 A C 2.120 179.694 177.584 -0.016 0.000 1.181 335 A CA 1.767 53.803 52.037 -0.002 0.000 0.623 335 A CB -0.577 18.423 19.000 -0.001 0.000 0.818 335 A HN 0.661 nan 8.150 nan 0.000 0.443 336 L N -0.198 120.966 121.223 -0.099 0.000 2.093 336 L HA -0.058 4.290 4.340 0.014 0.000 0.208 336 L C 2.372 179.218 176.870 -0.040 0.000 1.085 336 L CA 1.680 56.393 54.840 -0.210 0.000 0.755 336 L CB -0.579 41.233 42.059 -0.413 0.000 0.904 336 L HN 0.332 nan 8.230 nan 0.000 0.435 337 R N -0.690 119.798 120.500 -0.020 0.000 2.096 337 R HA -0.092 4.256 4.340 0.014 0.000 0.235 337 R C 2.206 178.521 176.300 0.026 0.000 1.127 337 R CA 1.181 57.288 56.100 0.012 0.000 0.968 337 R CB -0.540 29.760 30.300 -0.001 0.000 0.861 337 R HN 0.507 nan 8.270 nan 0.000 0.440 338 A N 0.720 123.556 122.820 0.026 0.000 1.930 338 A HA -0.174 4.154 4.320 0.014 0.000 0.217 338 A C 1.921 179.516 177.584 0.017 0.000 1.175 338 A CA 0.910 52.955 52.037 0.014 0.000 0.627 338 A CB -0.578 18.432 19.000 0.017 0.000 0.815 338 A HN 0.368 nan 8.150 nan 0.000 0.443 339 F N 1.514 121.412 119.950 -0.087 0.000 2.095 339 F HA -0.197 4.339 4.527 0.015 0.000 0.298 339 F C 2.439 178.176 175.800 -0.104 0.000 1.104 339 F CA 2.432 60.374 58.000 -0.096 0.000 1.232 339 F CB -0.655 38.279 39.000 -0.109 0.000 0.987 339 F HN 0.209 nan 8.300 nan 0.000 0.475 340 T N 0.356 114.963 114.554 0.088 0.000 2.720 340 T HA -0.180 4.178 4.350 0.014 0.000 0.268 340 T C 1.711 176.368 174.700 -0.071 0.000 1.037 340 T CA 1.591 63.737 62.100 0.077 0.000 1.144 340 T CB -0.292 68.711 68.868 0.225 0.000 0.864 340 T HN 0.286 nan 8.240 nan 0.000 0.444 341 E N 1.167 121.316 120.200 -0.086 0.000 2.150 341 E HA 0.007 4.365 4.350 0.014 0.000 0.193 341 E C 2.490 178.952 176.600 -0.230 0.000 0.985 341 E CA 1.016 57.345 56.400 -0.118 0.000 0.814 341 E CB -0.421 29.228 29.700 -0.085 0.000 0.752 341 E HN 0.543 nan 8.360 nan 0.000 0.466 342 A N 1.082 123.706 122.820 -0.327 0.000 1.897 342 A HA -0.094 4.234 4.320 0.014 0.000 0.215 342 A C 2.193 179.354 177.584 -0.706 0.000 1.181 342 A CA 1.018 52.740 52.037 -0.525 0.000 0.620 342 A CB -0.263 18.470 19.000 -0.445 0.000 0.821 342 A HN 0.089 nan 8.150 nan 0.000 0.443 343 M N -0.108 119.173 119.600 -0.532 0.000 2.117 343 M HA -0.112 4.376 4.480 0.014 0.000 0.262 343 M C 2.154 178.372 176.300 -0.136 0.000 1.065 343 M CA 1.982 57.092 55.300 -0.317 0.000 1.114 343 M CB -1.907 30.435 32.600 -0.430 0.000 1.361 343 M HN 0.435 nan 8.290 nan 0.000 0.408 344 T N 0.173 114.650 114.554 -0.128 0.000 2.746 344 T HA -0.129 4.230 4.350 0.014 0.000 0.267 344 T C 1.975 176.618 174.700 -0.096 0.000 1.039 344 T CA 1.194 63.256 62.100 -0.063 0.000 1.142 344 T CB -0.233 68.605 68.868 -0.050 0.000 0.866 344 T HN 0.382 nan 8.240 nan 0.000 0.444 345 R N -0.008 120.371 120.500 -0.202 0.000 2.120 345 R HA -0.070 4.278 4.340 0.014 0.000 0.234 345 R C 1.748 178.000 176.300 -0.080 0.000 1.123 345 R CA 1.150 57.136 56.100 -0.191 0.000 0.975 345 R CB -0.291 29.826 30.300 -0.305 0.000 0.866 345 R HN 0.425 nan 8.270 nan 0.000 0.446 346 Y N -0.451 119.807 120.300 -0.070 0.000 2.578 346 Y HA 0.044 4.602 4.550 0.012 0.000 0.297 346 Y C 1.387 177.255 175.900 -0.053 0.000 1.176 346 Y CA -0.002 58.056 58.100 -0.071 0.000 1.315 346 Y CB 0.047 38.494 38.460 -0.020 0.000 1.031 346 Y HN 0.050 nan 8.280 nan 0.000 0.524 347 S N -1.765 113.986 115.700 0.085 0.000 2.130 347 S HA -0.164 4.315 4.470 0.014 0.000 0.254 347 S C 0.503 175.129 174.600 0.043 0.000 1.284 347 S CA 0.516 58.744 58.200 0.047 0.000 1.237 347 S CB -1.638 61.578 63.200 0.027 0.000 1.537 347 S HN 0.526 nan 8.310 nan 0.000 0.622 348 A N 2.345 125.208 122.820 0.072 0.000 3.173 348 A HA 0.601 4.929 4.320 0.014 0.000 0.304 348 A C -2.096 175.609 177.584 0.202 0.000 1.318 348 A CA -1.138 50.973 52.037 0.123 0.000 1.069 348 A CB 0.263 19.375 19.000 0.186 0.000 1.147 348 A HN 0.468 nan 8.150 nan 0.000 0.547 349 P HA 0.273 nan 4.420 nan 0.000 0.274 349 P C -2.935 174.421 177.300 0.093 0.000 1.237 349 P CA -1.346 61.818 63.100 0.107 0.000 0.793 349 P CB 0.576 32.277 31.700 0.001 0.000 0.977 350 P HA 0.106 nan 4.420 nan 0.000 0.281 350 P C 0.760 177.996 177.300 -0.107 0.000 1.249 350 P CA 0.035 63.028 63.100 -0.179 0.000 0.810 350 P CB 0.845 32.410 31.700 -0.226 0.000 1.008 351 G N 2.334 111.068 108.800 -0.111 0.000 2.662 351 G HA2 -0.035 3.933 3.960 0.014 0.000 0.215 351 G HA3 -0.035 3.933 3.960 0.014 0.000 0.215 351 G C -0.067 174.792 174.900 -0.068 0.000 1.310 351 G CA 0.125 45.186 45.100 -0.065 0.000 0.849 351 G HN 0.530 nan 8.290 nan 0.000 0.568 352 D N 2.155 122.513 120.400 -0.069 0.000 2.350 352 D HA 0.301 4.949 4.640 0.014 0.000 0.249 352 D C -2.456 173.803 176.300 -0.070 0.000 1.119 352 D CA -1.053 52.915 54.000 -0.053 0.000 0.886 352 D CB 1.056 41.834 40.800 -0.036 0.000 1.195 352 D HN 0.010 nan 8.370 nan 0.000 0.437 353 P HA 0.113 nan 4.420 nan 0.000 0.267 353 P C -2.280 175.010 177.300 -0.016 0.000 1.205 353 P CA -0.855 62.230 63.100 -0.024 0.000 0.765 353 P CB -0.170 31.525 31.700 -0.009 0.000 0.828 354 P HA 0.056 nan 4.420 nan 0.000 0.269 354 P C -0.811 176.475 177.300 -0.023 0.000 1.215 354 P CA 0.167 63.282 63.100 0.026 0.000 0.780 354 P CB 0.616 32.373 31.700 0.096 0.000 0.898 355 Q N 1.554 121.354 119.800 -0.001 0.000 2.337 355 Q HA 0.445 4.794 4.340 0.014 0.000 0.270 355 Q C -2.477 173.510 176.000 -0.022 0.000 1.043 355 Q CA -2.308 53.487 55.803 -0.015 0.000 0.794 355 Q CB 1.274 30.019 28.738 0.011 0.000 1.281 355 Q HN 0.317 nan 8.270 nan 0.000 0.446 356 P HA 0.127 nan 4.420 nan 0.000 0.271 356 P C -0.464 176.706 177.300 -0.217 0.000 1.220 356 P CA 0.059 63.071 63.100 -0.147 0.000 0.768 356 P CB 0.829 32.438 31.700 -0.152 0.000 0.848 357 E N 2.058 122.099 120.200 -0.266 0.000 2.212 357 E HA 0.245 4.603 4.350 0.014 0.000 0.268 357 E C -0.495 175.923 176.600 -0.303 0.000 0.902 357 E CA -0.410 55.878 56.400 -0.188 0.000 0.779 357 E CB 1.406 31.090 29.700 -0.027 0.000 1.172 357 E HN 0.460 nan 8.360 nan 0.000 0.409 358 Y N -0.172 120.273 120.300 0.243 0.000 2.641 358 Y HA 0.184 4.742 4.550 0.014 0.000 0.248 358 Y C 0.164 176.308 175.900 0.406 0.000 1.170 358 Y CA -0.453 57.843 58.100 0.327 0.000 1.201 358 Y CB 1.125 39.684 38.460 0.164 0.000 1.232 358 Y HN 0.253 nan 8.280 nan 0.000 0.537 359 D N 0.248 120.819 120.400 0.284 0.000 2.696 359 D HA 0.121 4.770 4.640 0.014 0.000 0.251 359 D C 0.395 176.433 176.300 -0.437 0.000 1.188 359 D CA -0.438 53.573 54.000 0.020 0.000 0.876 359 D CB 1.954 42.767 40.800 0.023 0.000 1.334 359 D HN 0.088 nan 8.370 nan 0.000 0.540 360 L N 4.023 124.617 121.223 -1.049 0.000 2.131 360 L HA -0.022 4.327 4.340 0.014 0.000 0.210 360 L C 1.587 178.114 176.870 -0.572 0.000 1.092 360 L CA 1.891 55.972 54.840 -1.264 0.000 0.759 360 L CB -0.283 40.858 42.059 -1.530 0.000 0.903 360 L HN 0.541 nan 8.230 nan 0.000 0.435 361 E N -0.665 119.309 120.200 -0.377 0.000 2.338 361 E HA -0.133 4.226 4.350 0.014 0.000 0.197 361 E C 1.857 178.362 176.600 -0.158 0.000 1.007 361 E CA 0.731 56.998 56.400 -0.221 0.000 0.849 361 E CB -0.143 29.471 29.700 -0.144 0.000 0.774 361 E HN 0.542 nan 8.360 nan 0.000 0.506 362 L N 0.939 122.069 121.223 -0.155 0.000 2.591 362 L HA 0.179 4.527 4.340 0.014 0.000 0.228 362 L C 0.625 177.446 176.870 -0.083 0.000 1.133 362 L CA -0.043 54.743 54.840 -0.089 0.000 0.880 362 L CB 0.059 42.089 42.059 -0.049 0.000 1.033 362 L HN 0.010 nan 8.230 nan 0.000 0.450 363 I N -0.360 120.135 120.570 -0.126 0.000 2.353 363 I HA 0.169 4.347 4.170 0.014 0.000 0.293 363 I C 0.062 176.138 176.117 -0.069 0.000 0.992 363 I CA 0.068 61.315 61.300 -0.089 0.000 1.268 363 I CB 1.678 39.604 38.000 -0.122 0.000 1.387 363 I HN -0.143 nan 8.210 nan 0.000 0.478 364 T N 4.823 119.360 114.554 -0.030 0.000 2.770 364 T HA 0.501 4.859 4.350 0.014 0.000 0.283 364 T C -0.430 174.271 174.700 0.001 0.000 0.988 364 T CA -0.619 61.475 62.100 -0.010 0.000 0.957 364 T CB 0.979 69.848 68.868 0.002 0.000 0.930 364 T HN 0.720 nan 8.240 nan 0.000 0.443 365 S N 0.860 116.562 115.700 0.004 0.000 2.540 365 S HA 0.409 4.887 4.470 0.014 0.000 0.275 365 S C 0.164 174.777 174.600 0.022 0.000 1.123 365 S CA -0.842 57.360 58.200 0.004 0.000 0.907 365 S CB 0.578 63.765 63.200 -0.022 0.000 1.081 365 S HN 0.907 nan 8.310 nan 0.000 0.476 366 C N 2.150 121.463 119.300 0.021 0.000 3.989 366 C HA -0.167 4.302 4.460 0.014 0.000 0.297 366 C C 1.512 176.573 174.990 0.118 0.000 1.435 366 C CA 0.765 59.816 59.018 0.054 0.000 2.040 366 C CB -3.337 24.419 27.740 0.026 0.000 1.308 366 C HN 1.600 nan 8.230 nan 0.000 0.704 367 S N -2.660 113.098 115.700 0.096 0.000 2.929 367 S HA -0.193 4.285 4.470 0.014 0.000 0.271 367 S C 0.267 174.931 174.600 0.107 0.000 1.295 367 S CA 1.418 59.679 58.200 0.101 0.000 1.277 367 S CB -0.908 62.369 63.200 0.129 0.000 1.557 367 S HN 1.031 nan 8.310 nan 0.000 0.666 368 S N 2.260 118.032 115.700 0.120 0.000 2.566 368 S HA 0.707 5.185 4.470 0.014 0.000 0.298 368 S C -0.373 174.264 174.600 0.062 0.000 1.083 368 S CA -0.897 57.395 58.200 0.152 0.000 0.978 368 S CB 1.696 65.052 63.200 0.260 0.000 1.073 368 S HN 0.572 nan 8.310 nan 0.000 0.491 369 N N -0.170 118.555 118.700 0.042 0.000 2.262 369 N HA 0.430 5.178 4.740 0.014 0.000 0.295 369 N C -1.213 174.243 175.510 -0.089 0.000 1.161 369 N CA -0.620 52.407 53.050 -0.038 0.000 0.767 369 N CB 1.184 39.640 38.487 -0.051 0.000 1.499 369 N HN 0.303 nan 8.380 nan 0.000 0.476 370 V N 0.745 120.571 119.914 -0.147 0.000 2.637 370 V HA 0.265 4.393 4.120 0.014 0.000 0.296 370 V C 0.607 176.561 176.094 -0.234 0.000 1.046 370 V CA 0.163 62.346 62.300 -0.196 0.000 1.066 370 V CB 0.765 32.463 31.823 -0.209 0.000 0.968 370 V HN 0.837 nan 8.190 nan 0.000 0.483 371 S N 2.908 118.369 115.700 -0.399 0.000 2.697 371 S HA 0.833 5.312 4.470 0.014 0.000 0.289 371 S C -1.090 173.313 174.600 -0.328 0.000 1.149 371 S CA -0.533 57.440 58.200 -0.379 0.000 0.850 371 S CB 2.087 65.018 63.200 -0.449 0.000 1.151 371 S HN 0.451 nan 8.310 nan 0.000 0.491 372 V N 1.401 121.233 119.914 -0.137 0.000 2.680 372 V HA 0.960 5.088 4.120 0.014 0.000 0.309 372 V C 0.232 176.269 176.094 -0.095 0.000 1.052 372 V CA -0.407 61.782 62.300 -0.185 0.000 0.908 372 V CB 1.008 32.616 31.823 -0.357 0.000 1.001 372 V HN 1.084 nan 8.190 nan 0.000 0.431 373 A N 2.716 125.374 122.820 -0.270 0.000 2.507 373 A HA 0.955 5.283 4.320 0.014 0.000 0.284 373 A C -1.372 175.730 177.584 -0.804 0.000 1.281 373 A CA -0.599 51.116 52.037 -0.536 0.000 0.744 373 A CB 1.583 20.105 19.000 -0.797 0.000 1.332 373 A HN 0.942 nan 8.150 nan 0.000 0.454 374 H N 0.019 118.796 119.070 -0.488 0.000 2.637 374 H HA 0.484 5.048 4.556 0.014 0.000 0.363 374 H C -0.816 174.300 175.328 -0.353 0.000 1.131 374 H CA -0.390 55.406 56.048 -0.420 0.000 1.183 374 H CB 1.374 30.846 29.762 -0.483 0.000 1.637 374 H HN 0.795 nan 8.280 nan 0.000 0.531 375 D N 0.965 121.336 120.400 -0.048 0.000 2.447 375 D HA 0.195 4.843 4.640 0.014 0.000 0.265 375 D C 1.310 177.732 176.300 0.204 0.000 1.250 375 D CA -0.284 53.745 54.000 0.049 0.000 1.046 375 D CB 0.311 41.122 40.800 0.017 0.000 1.095 375 D HN 0.519 nan 8.370 nan 0.000 0.555 376 A N -0.194 122.725 122.820 0.165 0.000 1.940 376 A HA -0.161 4.168 4.320 0.014 0.000 0.219 376 A C 2.009 179.664 177.584 0.119 0.000 1.176 376 A CA 2.462 54.577 52.037 0.130 0.000 0.631 376 A CB -1.123 17.913 19.000 0.059 0.000 0.814 376 A HN 0.633 nan 8.150 nan 0.000 0.446 377 S N -2.353 113.403 115.700 0.094 0.000 2.603 377 S HA 0.390 4.868 4.470 0.014 0.000 0.220 377 S C 1.390 176.033 174.600 0.073 0.000 0.967 377 S CA 0.997 59.236 58.200 0.066 0.000 0.920 377 S CB -0.081 63.146 63.200 0.045 0.000 0.773 377 S HN 1.906 nan 8.310 nan 0.000 0.529 378 G N 1.198 110.065 108.800 0.111 0.000 2.175 378 G HA2 -0.280 3.688 3.960 0.014 0.000 0.244 378 G HA3 -0.280 3.688 3.960 0.014 0.000 0.244 378 G C -0.023 174.941 174.900 0.106 0.000 0.982 378 G CA 0.129 45.273 45.100 0.074 0.000 0.641 378 G HN 0.688 nan 8.290 nan 0.000 0.527 379 K N 0.958 121.403 120.400 0.075 0.000 2.326 379 K HA 0.410 4.738 4.320 0.014 0.000 0.275 379 K C 0.788 177.384 176.600 -0.007 0.000 1.018 379 K CA -0.635 55.679 56.287 0.045 0.000 0.962 379 K CB 0.278 32.787 32.500 0.014 0.000 0.953 379 K HN 0.291 nan 8.250 nan 0.000 0.475 380 R N 1.886 122.339 120.500 -0.079 0.000 2.522 380 R HA 0.102 4.451 4.340 0.014 0.000 0.284 380 R C -0.774 175.316 176.300 -0.351 0.000 1.032 380 R CA -0.187 55.698 56.100 -0.359 0.000 1.049 380 R CB 0.680 30.757 30.300 -0.371 0.000 0.956 380 R HN 0.264 nan 8.270 nan 0.000 0.422 381 V N 5.055 124.711 119.914 -0.430 0.000 2.531 381 V HA 0.243 4.371 4.120 0.014 0.000 0.301 381 V C -0.885 175.055 176.094 -0.256 0.000 1.034 381 V CA -0.898 61.247 62.300 -0.259 0.000 0.865 381 V CB 1.266 32.993 31.823 -0.160 0.000 0.995 381 V HN 0.578 nan 8.190 nan 0.000 0.424 382 Y N 5.179 125.468 120.300 -0.017 0.000 2.301 382 Y HA 0.640 5.198 4.550 0.014 0.000 0.325 382 Y C 0.035 175.991 175.900 0.092 0.000 1.203 382 Y CA -0.150 57.942 58.100 -0.014 0.000 1.255 382 Y CB 1.102 39.517 38.460 -0.076 0.000 1.232 382 Y HN 0.730 nan 8.280 nan 0.000 0.501 383 Y N -0.775 119.580 120.300 0.092 0.000 2.624 383 Y HA 0.698 5.256 4.550 0.014 0.000 0.334 383 Y C -2.184 173.764 175.900 0.080 0.000 1.155 383 Y CA -2.128 56.005 58.100 0.057 0.000 1.046 383 Y CB 0.632 39.096 38.460 0.007 0.000 1.316 383 Y HN 0.406 nan 8.280 nan 0.000 0.457 384 L N 2.694 123.969 121.223 0.086 0.000 2.292 384 L HA 0.714 5.062 4.340 0.014 0.000 0.284 384 L C 0.328 177.384 176.870 0.309 0.000 1.065 384 L CA -0.332 54.556 54.840 0.081 0.000 0.806 384 L CB 1.685 43.813 42.059 0.116 0.000 1.175 384 L HN 0.972 nan 8.230 nan 0.000 0.431 385 T N 2.548 117.247 114.554 0.242 0.000 2.742 385 T HA 0.838 5.196 4.350 0.014 0.000 0.282 385 T C -1.181 173.688 174.700 0.281 0.000 1.025 385 T CA -0.675 61.667 62.100 0.404 0.000 1.020 385 T CB 1.627 70.726 68.868 0.384 0.000 1.317 385 T HN 0.798 nan 8.240 nan 0.000 0.538 386 R N 0.482 121.101 120.500 0.197 0.000 2.712 386 R HA 0.438 4.786 4.340 0.014 0.000 0.272 386 R C -1.519 174.683 176.300 -0.162 0.000 1.032 386 R CA -0.990 55.106 56.100 -0.007 0.000 0.874 386 R CB 0.417 30.652 30.300 -0.110 0.000 1.256 386 R HN 0.532 nan 8.270 nan 0.000 0.468 387 D N 2.248 122.530 120.400 -0.197 0.000 2.472 387 D HA 0.031 4.680 4.640 0.014 0.000 0.248 387 D C -1.321 174.651 176.300 -0.545 0.000 1.174 387 D CA -1.135 52.690 54.000 -0.292 0.000 0.883 387 D CB 1.215 41.912 40.800 -0.171 0.000 1.149 387 D HN 0.366 nan 8.370 nan 0.000 0.488 388 P HA -0.002 nan 4.420 nan 0.000 0.249 388 P C 1.106 178.074 177.300 -0.553 0.000 1.229 388 P CA 0.135 62.572 63.100 -1.106 0.000 0.788 388 P CB 0.301 31.209 31.700 -1.320 0.000 1.072 389 T N -0.234 114.118 114.554 -0.337 0.000 2.652 389 T HA -0.117 4.241 4.350 0.014 0.000 0.267 389 T C 1.768 176.389 174.700 -0.132 0.000 1.039 389 T CA 2.277 64.272 62.100 -0.176 0.000 1.153 389 T CB -0.981 67.831 68.868 -0.094 0.000 0.863 389 T HN 0.204 nan 8.240 nan 0.000 0.428 390 T N 2.131 116.609 114.554 -0.128 0.000 2.770 390 T HA -0.026 4.332 4.350 0.014 0.000 0.263 390 T C -0.593 174.046 174.700 -0.102 0.000 1.039 390 T CA 0.979 63.029 62.100 -0.083 0.000 1.142 390 T CB -1.202 67.652 68.868 -0.023 0.000 0.868 390 T HN 0.318 nan 8.240 nan 0.000 0.435 391 P HA -0.047 nan 4.420 nan 0.000 0.216 391 P C 1.530 178.836 177.300 0.010 0.000 1.153 391 P CA 1.015 64.084 63.100 -0.052 0.000 0.858 391 P CB -0.214 31.396 31.700 -0.150 0.000 0.789 392 L N -1.291 119.888 121.223 -0.073 0.000 2.027 392 L HA -0.143 4.205 4.340 0.014 0.000 0.206 392 L C 2.541 179.425 176.870 0.024 0.000 1.074 392 L CA 1.555 56.380 54.840 -0.025 0.000 0.745 392 L CB -1.312 40.692 42.059 -0.092 0.000 0.898 392 L HN -0.054 nan 8.230 nan 0.000 0.433 393 A N 0.379 123.205 122.820 0.011 0.000 1.892 393 A HA -0.250 4.078 4.320 0.014 0.000 0.218 393 A C 2.381 180.025 177.584 0.100 0.000 1.188 393 A CA 1.838 53.906 52.037 0.053 0.000 0.631 393 A CB -0.557 18.451 19.000 0.013 0.000 0.822 393 A HN 0.344 nan 8.150 nan 0.000 0.447 394 R N -0.802 119.730 120.500 0.053 0.000 2.092 394 R HA -0.017 4.331 4.340 0.014 0.000 0.231 394 R C 2.453 178.903 176.300 0.250 0.000 1.119 394 R CA 1.052 57.209 56.100 0.094 0.000 0.970 394 R CB -0.414 29.888 30.300 0.003 0.000 0.864 394 R HN 0.529 nan 8.270 nan 0.000 0.440 395 A N 1.236 124.217 122.820 0.268 0.000 1.930 395 A HA -0.067 4.262 4.320 0.014 0.000 0.217 395 A C 2.346 180.130 177.584 0.334 0.000 1.175 395 A CA 1.539 53.828 52.037 0.420 0.000 0.627 395 A CB -0.494 18.762 19.000 0.427 0.000 0.815 395 A HN 0.375 nan 8.150 nan 0.000 0.443 396 A N -1.213 121.722 122.820 0.191 0.000 1.902 396 A HA -0.170 4.159 4.320 0.014 0.000 0.217 396 A C 2.101 179.802 177.584 0.195 0.000 1.181 396 A CA 1.350 53.466 52.037 0.131 0.000 0.623 396 A CB -0.878 18.179 19.000 0.094 0.000 0.818 396 A HN 0.819 nan 8.150 nan 0.000 0.443 397 W N 1.084 122.433 121.300 0.082 0.000 2.335 397 W HA -0.178 4.490 4.660 0.015 0.000 0.311 397 W C 1.766 178.351 176.519 0.109 0.000 1.213 397 W CA 2.078 59.467 57.345 0.073 0.000 1.274 397 W CB -0.425 29.055 29.460 0.033 0.000 1.148 397 W HN 0.562 nan 8.180 nan 0.000 0.498 398 E N -0.800 119.679 120.200 0.465 0.000 2.265 398 E HA -0.162 4.197 4.350 0.014 0.000 0.196 398 E C 1.990 178.792 176.600 0.337 0.000 0.996 398 E CA 1.782 58.428 56.400 0.410 0.000 0.832 398 E CB -0.221 29.776 29.700 0.494 0.000 0.756 398 E HN 0.135 nan 8.360 nan 0.000 0.491 399 T N 0.384 115.115 114.554 0.295 0.000 2.812 399 T HA -0.065 4.293 4.350 0.014 0.000 0.264 399 T C 1.920 176.677 174.700 0.095 0.000 1.042 399 T CA 1.156 63.379 62.100 0.205 0.000 1.140 399 T CB -0.025 68.951 68.868 0.180 0.000 0.870 399 T HN 0.232 nan 8.240 nan 0.000 0.445 400 A N 0.744 123.574 122.820 0.016 0.000 2.081 400 A HA 0.194 4.522 4.320 0.014 0.000 0.214 400 A C 1.096 178.623 177.584 -0.095 0.000 1.158 400 A CA 0.419 52.408 52.037 -0.081 0.000 0.724 400 A CB 0.235 19.118 19.000 -0.194 0.000 0.826 400 A HN 0.136 nan 8.150 nan 0.000 0.463 401 R N -0.135 120.330 120.500 -0.058 0.000 2.532 401 R HA 0.238 4.586 4.340 0.014 0.000 0.297 401 R C -1.371 175.018 176.300 0.147 0.000 0.984 401 R CA -0.654 55.453 56.100 0.012 0.000 0.884 401 R CB 0.909 31.169 30.300 -0.066 0.000 1.182 401 R HN 0.522 nan 8.270 nan 0.000 0.442 402 H N 1.686 120.807 119.070 0.086 0.000 3.091 402 H HA 0.067 4.631 4.556 0.014 0.000 0.289 402 H C -0.216 175.178 175.328 0.109 0.000 0.995 402 H CA 0.574 56.682 56.048 0.100 0.000 1.461 402 H CB 0.488 30.284 29.762 0.057 0.000 1.510 402 H HN 0.594 nan 8.280 nan 0.000 0.546 403 T N 3.077 117.382 114.554 -0.415 0.000 2.940 403 T HA 0.307 4.665 4.350 0.014 0.000 0.288 403 T C -1.811 172.545 174.700 -0.573 0.000 1.033 403 T CA -1.842 60.070 62.100 -0.314 0.000 1.033 403 T CB 1.887 70.725 68.868 -0.050 0.000 1.079 403 T HN 0.468 nan 8.240 nan 0.000 0.496 404 P HA 0.135 nan 4.420 nan 0.000 0.218 404 P C 0.245 177.467 177.300 -0.130 0.000 1.152 404 P CA 0.559 63.519 63.100 -0.233 0.000 0.826 404 P CB 0.177 31.780 31.700 -0.161 0.000 0.790 405 I N 0.973 121.471 120.570 -0.119 0.000 2.404 405 I HA 0.219 4.398 4.170 0.014 0.000 0.293 405 I C 0.188 176.224 176.117 -0.134 0.000 0.992 405 I CA -0.930 60.306 61.300 -0.106 0.000 1.149 405 I CB 1.104 39.055 38.000 -0.082 0.000 1.315 405 I HN -0.117 nan 8.210 nan 0.000 0.446 406 N N 4.409 122.979 118.700 -0.216 0.000 2.589 406 N HA 0.063 4.811 4.740 0.014 0.000 0.232 406 N C 1.205 176.485 175.510 -0.384 0.000 1.015 406 N CA -0.030 52.807 53.050 -0.355 0.000 0.931 406 N CB 1.464 39.505 38.487 -0.743 0.000 1.150 406 N HN 0.631 nan 8.380 nan 0.000 0.512 407 S N 2.249 117.861 115.700 -0.147 0.000 2.399 407 S HA -0.118 4.361 4.470 0.014 0.000 0.231 407 S C 1.852 176.439 174.600 -0.021 0.000 1.022 407 S CA 0.240 58.402 58.200 -0.063 0.000 0.983 407 S CB -0.414 62.796 63.200 0.016 0.000 0.803 407 S HN 0.794 nan 8.310 nan 0.000 0.480 408 W N 1.154 122.425 121.300 -0.047 0.000 2.350 408 W HA -0.061 4.607 4.660 0.013 0.000 0.289 408 W C 1.659 178.129 176.519 -0.081 0.000 1.215 408 W CA 0.501 57.806 57.345 -0.068 0.000 1.236 408 W CB -0.974 28.300 29.460 -0.311 0.000 1.130 408 W HN 0.362 nan 8.180 nan 0.000 0.541 409 L N 2.786 123.529 121.223 -0.800 0.000 2.072 409 L HA 0.195 4.544 4.340 0.014 0.000 0.205 409 L C 2.664 179.381 176.870 -0.255 0.000 1.079 409 L CA 2.638 57.027 54.840 -0.752 0.000 0.752 409 L CB -1.393 39.919 42.059 -1.245 0.000 0.906 409 L HN 0.041 nan 8.230 nan 0.000 0.436 410 G N -0.613 108.065 108.800 -0.202 0.000 2.422 410 G HA2 -0.292 3.676 3.960 0.014 0.000 0.218 410 G HA3 -0.292 3.676 3.960 0.014 0.000 0.218 410 G C 1.473 176.425 174.900 0.086 0.000 1.146 410 G CA 0.733 45.800 45.100 -0.056 0.000 0.769 410 G HN 0.426 nan 8.290 nan 0.000 0.547 411 N N 0.618 119.424 118.700 0.177 0.000 2.142 411 N HA -0.021 4.727 4.740 0.014 0.000 0.186 411 N C 2.261 177.950 175.510 0.298 0.000 1.023 411 N CA 0.675 53.953 53.050 0.380 0.000 0.852 411 N CB -0.218 38.544 38.487 0.459 0.000 0.998 411 N HN 0.326 nan 8.380 nan 0.000 0.424 412 I N 0.885 121.587 120.570 0.221 0.000 2.208 412 I HA -0.239 3.939 4.170 0.014 0.000 0.245 412 I C 2.023 178.210 176.117 0.118 0.000 1.097 412 I CA 0.958 62.359 61.300 0.169 0.000 1.363 412 I CB -0.106 38.049 38.000 0.258 0.000 1.051 412 I HN 0.065 nan 8.210 nan 0.000 0.413 413 I N -0.322 120.320 120.570 0.120 0.000 2.233 413 I HA -0.259 3.920 4.170 0.014 0.000 0.243 413 I C 2.356 178.589 176.117 0.194 0.000 1.093 413 I CA 1.087 62.475 61.300 0.146 0.000 1.380 413 I CB -0.111 37.958 38.000 0.115 0.000 1.067 413 I HN 0.191 nan 8.210 nan 0.000 0.413 414 M N -0.927 118.728 119.600 0.093 0.000 2.388 414 M HA -0.061 4.427 4.480 0.014 0.000 0.265 414 M C 0.855 177.005 176.300 -0.249 0.000 1.088 414 M CA 1.497 56.763 55.300 -0.055 0.000 1.134 414 M CB -0.544 31.943 32.600 -0.189 0.000 1.384 414 M HN 0.190 nan 8.290 nan 0.000 0.447 415 Y N -0.706 119.609 120.300 0.024 0.000 2.720 415 Y HA 0.462 5.020 4.550 0.013 0.000 0.268 415 Y C 1.803 177.437 175.900 -0.444 0.000 1.142 415 Y CA -0.300 57.687 58.100 -0.188 0.000 1.193 415 Y CB -0.713 37.579 38.460 -0.281 0.000 1.176 415 Y HN 0.145 nan 8.280 nan 0.000 0.542 416 A N 1.050 123.639 122.820 -0.386 0.000 1.948 416 A HA -0.147 4.181 4.320 0.014 0.000 0.220 416 A C -0.420 176.859 177.584 -0.509 0.000 1.177 416 A CA 1.572 53.351 52.037 -0.430 0.000 0.636 416 A CB -1.357 17.393 19.000 -0.415 0.000 0.815 416 A HN 0.255 nan 8.150 nan 0.000 0.449 417 P HA 0.023 nan 4.420 nan 0.000 0.237 417 P C 0.640 177.640 177.300 -0.501 0.000 1.178 417 P CA 1.156 63.948 63.100 -0.513 0.000 0.766 417 P CB -0.609 30.794 31.700 -0.496 0.000 0.876 418 T N -2.481 111.779 114.554 -0.490 0.000 2.898 418 T HA 0.106 4.464 4.350 0.014 0.000 0.301 418 T C 1.148 175.431 174.700 -0.695 0.000 1.049 418 T CA -0.636 61.139 62.100 -0.541 0.000 1.095 418 T CB 0.589 68.923 68.868 -0.891 0.000 0.976 418 T HN -0.192 nan 8.240 nan 0.000 0.539 419 L N 2.051 122.797 121.223 -0.796 0.000 2.042 419 L HA 0.008 4.356 4.340 0.014 0.000 0.210 419 L C 2.348 178.912 176.870 -0.509 0.000 1.076 419 L CA 1.693 56.020 54.840 -0.856 0.000 0.749 419 L CB -0.915 40.634 42.059 -0.850 0.000 0.893 419 L HN 0.926 nan 8.230 nan 0.000 0.432 420 W N -1.283 119.809 121.300 -0.347 0.000 2.476 420 W HA 0.157 4.826 4.660 0.014 0.000 0.281 420 W C 1.948 178.324 176.519 -0.238 0.000 1.230 420 W CA 0.676 57.848 57.345 -0.289 0.000 1.287 420 W CB -1.259 28.069 29.460 -0.221 0.000 1.108 420 W HN 0.290 nan 8.180 nan 0.000 0.567 421 A N 1.908 124.325 122.820 -0.672 0.000 1.929 421 A HA -0.093 4.235 4.320 0.014 0.000 0.216 421 A C 2.256 179.705 177.584 -0.225 0.000 1.176 421 A CA 1.472 53.253 52.037 -0.427 0.000 0.628 421 A CB -0.698 17.916 19.000 -0.645 0.000 0.816 421 A HN 0.261 nan 8.150 nan 0.000 0.444 422 R N -0.940 119.345 120.500 -0.359 0.000 2.062 422 R HA 0.014 4.363 4.340 0.014 0.000 0.231 422 R C 2.260 178.394 176.300 -0.277 0.000 1.136 422 R CA 1.804 57.706 56.100 -0.329 0.000 0.948 422 R CB -0.349 29.602 30.300 -0.582 0.000 0.845 422 R HN 0.499 nan 8.270 nan 0.000 0.430 423 M N -0.383 118.902 119.600 -0.526 0.000 2.287 423 M HA 0.003 4.491 4.480 0.014 0.000 0.266 423 M C 1.958 178.184 176.300 -0.123 0.000 1.079 423 M CA 1.408 56.443 55.300 -0.442 0.000 1.146 423 M CB 0.111 32.375 32.600 -0.561 0.000 1.374 423 M HN 0.116 nan 8.290 nan 0.000 0.435 424 I N -0.564 119.778 120.570 -0.380 0.000 2.726 424 I HA -0.105 4.073 4.170 0.014 0.000 0.243 424 I C 2.134 178.058 176.117 -0.321 0.000 1.082 424 I CA 0.370 61.167 61.300 -0.839 0.000 1.447 424 I CB -0.273 37.167 38.000 -0.933 0.000 1.250 424 I HN 0.122 nan 8.210 nan 0.000 0.453 425 L N 0.262 121.475 121.223 -0.016 0.000 1.994 425 L HA -0.223 4.125 4.340 0.014 0.000 0.208 425 L C 2.705 179.843 176.870 0.447 0.000 1.071 425 L CA 1.728 56.741 54.840 0.288 0.000 0.745 425 L CB -0.451 41.840 42.059 0.388 0.000 0.892 425 L HN 0.298 nan 8.230 nan 0.000 0.431 426 M N -0.935 118.903 119.600 0.396 0.000 2.117 426 M HA -0.189 4.300 4.480 0.014 0.000 0.262 426 M C 2.296 179.055 176.300 0.765 0.000 1.065 426 M CA 2.044 57.685 55.300 0.568 0.000 1.114 426 M CB -0.603 32.164 32.600 0.279 0.000 1.361 426 M HN 0.276 nan 8.290 nan 0.000 0.408 427 T N -1.320 113.653 114.554 0.699 0.000 2.674 427 T HA -0.227 4.131 4.350 0.014 0.000 0.265 427 T C 1.640 176.627 174.700 0.480 0.000 1.039 427 T CA 1.937 64.443 62.100 0.677 0.000 1.150 427 T CB -0.580 68.726 68.868 0.730 0.000 0.864 427 T HN 0.475 nan 8.240 nan 0.000 0.427 428 H N 0.468 119.711 119.070 0.288 0.000 2.293 428 H HA -0.033 4.531 4.556 0.014 0.000 0.300 428 H C 1.777 177.002 175.328 -0.171 0.000 1.082 428 H CA 1.655 57.740 56.048 0.061 0.000 1.308 428 H CB -0.532 29.126 29.762 -0.173 0.000 1.375 428 H HN 0.347 nan 8.280 nan 0.000 0.495 429 F N -1.177 118.720 119.950 -0.090 0.000 2.293 429 F HA 0.023 4.558 4.527 0.013 0.000 0.297 429 F C 1.987 177.671 175.800 -0.193 0.000 1.089 429 F CA 0.516 58.273 58.000 -0.404 0.000 1.377 429 F CB -0.493 38.005 39.000 -0.837 0.000 1.051 429 F HN 0.141 nan 8.300 nan 0.000 0.511 430 F N -0.527 119.547 119.950 0.207 0.000 2.234 430 F HA -0.179 4.356 4.527 0.014 0.000 0.299 430 F C 2.733 178.577 175.800 0.074 0.000 1.087 430 F CA 1.425 59.549 58.000 0.206 0.000 1.340 430 F CB -0.781 38.439 39.000 0.367 0.000 1.031 430 F HN -0.083 nan 8.300 nan 0.000 0.500 431 S N 0.521 116.319 115.700 0.163 0.000 2.359 431 S HA -0.195 4.284 4.470 0.014 0.000 0.224 431 S C 2.108 176.686 174.600 -0.036 0.000 1.035 431 S CA 1.602 59.822 58.200 0.035 0.000 1.018 431 S CB -0.460 62.746 63.200 0.010 0.000 0.876 431 S HN 0.350 nan 8.310 nan 0.000 0.448 432 I N 1.061 121.551 120.570 -0.132 0.000 2.252 432 I HA -0.123 4.055 4.170 0.014 0.000 0.245 432 I C 2.253 178.339 176.117 -0.052 0.000 1.102 432 I CA 0.970 62.190 61.300 -0.134 0.000 1.385 432 I CB -0.333 37.520 38.000 -0.246 0.000 1.064 432 I HN 0.311 nan 8.210 nan 0.000 0.414 433 L N -0.122 121.078 121.223 -0.039 0.000 2.083 433 L HA -0.217 4.131 4.340 0.014 0.000 0.209 433 L C 2.569 179.452 176.870 0.023 0.000 1.083 433 L CA 0.888 55.724 54.840 -0.007 0.000 0.752 433 L CB -0.459 41.564 42.059 -0.061 0.000 0.899 433 L HN 0.278 nan 8.230 nan 0.000 0.433 434 L N 0.280 121.531 121.223 0.048 0.000 2.017 434 L HA -0.139 4.209 4.340 0.014 0.000 0.208 434 L C 2.690 179.578 176.870 0.031 0.000 1.073 434 L CA 2.044 56.923 54.840 0.065 0.000 0.745 434 L CB -0.738 41.377 42.059 0.093 0.000 0.894 434 L HN 0.147 nan 8.230 nan 0.000 0.432 435 A N -1.402 121.425 122.820 0.011 0.000 1.972 435 A HA -0.240 4.088 4.320 0.014 0.000 0.219 435 A C 2.075 179.661 177.584 0.004 0.000 1.169 435 A CA 1.816 53.852 52.037 -0.001 0.000 0.635 435 A CB -0.479 18.511 19.000 -0.017 0.000 0.810 435 A HN 0.676 nan 8.150 nan 0.000 0.446 436 Q N -0.987 118.818 119.800 0.008 0.000 2.319 436 Q HA 0.142 4.490 4.340 0.014 0.000 0.202 436 Q C -0.861 175.153 176.000 0.023 0.000 0.896 436 Q CA 0.060 55.871 55.803 0.014 0.000 0.942 436 Q CB 0.232 28.980 28.738 0.017 0.000 1.083 436 Q HN 0.708 nan 8.270 nan 0.000 0.510 437 E N 0.760 120.976 120.200 0.027 0.000 2.230 437 E HA -0.266 4.093 4.350 0.014 0.000 0.206 437 E C -0.347 176.277 176.600 0.039 0.000 1.309 437 E CA 0.266 56.687 56.400 0.034 0.000 0.697 437 E CB -1.007 28.710 29.700 0.028 0.000 1.146 437 E HN 0.430 nan 8.360 nan 0.000 0.363 438 Q N -0.225 119.601 119.800 0.043 0.000 2.084 438 Q HA 0.196 4.544 4.340 0.014 0.000 0.230 438 Q C 1.353 177.383 176.000 0.050 0.000 0.806 438 Q CA -0.212 55.621 55.803 0.049 0.000 1.083 438 Q CB 0.552 29.323 28.738 0.055 0.000 1.208 438 Q HN 0.396 nan 8.270 nan 0.000 0.462 439 L N 0.428 121.682 121.223 0.053 0.000 2.191 439 L HA -0.162 4.186 4.340 0.014 0.000 0.212 439 L C 1.677 178.591 176.870 0.072 0.000 1.103 439 L CA 1.345 56.220 54.840 0.057 0.000 0.769 439 L CB -0.077 42.053 42.059 0.117 0.000 0.908 439 L HN 0.281 nan 8.230 nan 0.000 0.438 440 E N -0.066 120.176 120.200 0.070 0.000 2.489 440 E HA -0.027 4.331 4.350 0.014 0.000 0.193 440 E C 0.605 177.242 176.600 0.062 0.000 1.057 440 E CA -0.019 56.422 56.400 0.068 0.000 0.866 440 E CB 0.260 29.996 29.700 0.060 0.000 0.916 440 E HN 0.292 nan 8.360 nan 0.000 0.500 441 K N 1.816 122.253 120.400 0.062 0.000 2.258 441 K HA 0.344 4.672 4.320 0.014 0.000 0.284 441 K C -0.548 176.092 176.600 0.068 0.000 1.051 441 K CA -0.269 56.056 56.287 0.064 0.000 0.923 441 K CB 0.975 33.516 32.500 0.067 0.000 1.046 441 K HN -0.115 nan 8.250 nan 0.000 0.474 442 A N 5.186 128.046 122.820 0.066 0.000 2.388 442 A HA 0.401 4.729 4.320 0.014 0.000 0.257 442 A C -0.581 177.040 177.584 0.061 0.000 1.095 442 A CA -0.371 51.704 52.037 0.062 0.000 0.791 442 A CB 0.161 19.202 19.000 0.068 0.000 1.029 442 A HN 0.752 nan 8.150 nan 0.000 0.489 443 L N 1.815 123.055 121.223 0.027 0.000 2.381 443 L HA 0.379 4.727 4.340 0.014 0.000 0.268 443 L C -1.014 175.830 176.870 -0.043 0.000 0.997 443 L CA -1.073 53.765 54.840 -0.003 0.000 0.818 443 L CB 2.145 44.165 42.059 -0.065 0.000 1.310 443 L HN 0.564 nan 8.230 nan 0.000 0.416 444 D N 1.572 121.958 120.400 -0.023 0.000 2.308 444 D HA 0.437 5.085 4.640 0.014 0.000 0.251 444 D C -0.342 175.883 176.300 -0.125 0.000 1.127 444 D CA 0.016 54.001 54.000 -0.024 0.000 0.876 444 D CB 1.359 42.191 40.800 0.053 0.000 1.176 444 D HN 0.592 nan 8.370 nan 0.000 0.446 445 C N 0.681 119.905 119.300 -0.127 0.000 3.259 445 C HA 0.709 5.178 4.460 0.014 0.000 0.328 445 C C -0.739 174.196 174.990 -0.091 0.000 1.425 445 C CA -0.900 58.021 59.018 -0.162 0.000 1.465 445 C CB 1.075 28.669 27.740 -0.243 0.000 1.890 445 C HN 0.490 nan 8.230 nan 0.000 0.450 446 Q N 0.610 120.363 119.800 -0.079 0.000 2.312 446 Q HA 0.742 5.090 4.340 0.014 0.000 0.263 446 Q C -1.130 174.846 176.000 -0.040 0.000 0.995 446 Q CA -0.457 55.330 55.803 -0.027 0.000 0.853 446 Q CB 1.951 30.683 28.738 -0.009 0.000 1.300 446 Q HN 0.607 nan 8.270 nan 0.000 0.448 447 I N 3.240 123.794 120.570 -0.027 0.000 2.468 447 I HA 0.155 4.333 4.170 0.014 0.000 0.285 447 I C -0.817 175.352 176.117 0.086 0.000 1.039 447 I CA -0.675 60.538 61.300 -0.144 0.000 1.074 447 I CB 0.930 38.532 38.000 -0.662 0.000 1.228 447 I HN 0.732 nan 8.210 nan 0.000 0.436 448 Y N 5.273 125.640 120.300 0.112 0.000 3.396 448 Y HA -0.227 4.331 4.550 0.014 0.000 0.214 448 Y C 1.589 177.517 175.900 0.047 0.000 1.203 448 Y CA 1.189 59.377 58.100 0.146 0.000 1.401 448 Y CB -1.934 36.654 38.460 0.214 0.000 1.409 448 Y HN 0.954 nan 8.280 nan 0.000 0.594 449 G N -2.302 106.613 108.800 0.191 0.000 2.241 449 G HA2 -0.022 3.946 3.960 0.014 0.000 0.244 449 G HA3 -0.022 3.946 3.960 0.014 0.000 0.244 449 G C 0.483 175.405 174.900 0.037 0.000 0.998 449 G CA 0.159 45.316 45.100 0.095 0.000 0.621 449 G HN 1.524 nan 8.290 nan 0.000 0.519 450 A N -0.498 122.338 122.820 0.026 0.000 2.302 450 A HA 0.656 4.984 4.320 0.014 0.000 0.285 450 A C 0.694 178.102 177.584 -0.294 0.000 1.105 450 A CA 0.464 52.350 52.037 -0.251 0.000 0.816 450 A CB 0.938 19.637 19.000 -0.503 0.000 1.067 450 A HN 1.655 nan 8.150 nan 0.000 0.489 451 C N 2.001 121.029 119.300 -0.453 0.000 2.330 451 C HA 0.808 5.276 4.460 0.014 0.000 0.344 451 C C -1.087 173.504 174.990 -0.665 0.000 1.273 451 C CA -0.505 58.325 59.018 -0.313 0.000 1.879 451 C CB -1.166 26.521 27.740 -0.088 0.000 2.376 451 C HN 0.647 nan 8.230 nan 0.000 0.534 452 Y N 2.622 122.684 120.300 -0.397 0.000 2.512 452 Y HA 0.501 5.059 4.550 0.013 0.000 0.348 452 Y C 0.295 176.034 175.900 -0.269 0.000 0.990 452 Y CA -0.416 57.404 58.100 -0.467 0.000 1.033 452 Y CB 1.953 40.074 38.460 -0.565 0.000 1.259 452 Y HN 0.612 nan 8.280 nan 0.000 0.461 453 S N 3.859 119.532 115.700 -0.045 0.000 2.438 453 S HA 0.709 5.187 4.470 0.014 0.000 0.316 453 S C -1.187 173.444 174.600 0.052 0.000 1.084 453 S CA -0.474 57.749 58.200 0.039 0.000 1.107 453 S CB -0.175 63.095 63.200 0.116 0.000 0.981 453 S HN 0.451 nan 8.310 nan 0.000 0.466 454 I N 3.745 124.333 120.570 0.030 0.000 2.569 454 I HA 0.420 4.598 4.170 0.014 0.000 0.296 454 I C 0.132 176.276 176.117 0.045 0.000 1.028 454 I CA -0.691 60.639 61.300 0.050 0.000 1.082 454 I CB 1.999 40.010 38.000 0.017 0.000 1.264 454 I HN 0.672 nan 8.210 nan 0.000 0.429 455 E N 6.464 126.707 120.200 0.071 0.000 2.200 455 E HA 0.226 4.584 4.350 0.014 0.000 0.283 455 E C -1.631 175.025 176.600 0.093 0.000 1.015 455 E CA -1.495 54.949 56.400 0.074 0.000 0.819 455 E CB 1.553 31.300 29.700 0.079 0.000 1.081 455 E HN 0.286 nan 8.360 nan 0.000 0.397 456 P HA -0.197 nan 4.420 nan 0.000 0.216 456 P C 1.038 178.496 177.300 0.264 0.000 1.150 456 P CA 1.152 64.326 63.100 0.123 0.000 0.843 456 P CB 0.213 31.879 31.700 -0.056 0.000 0.787 457 L N -0.887 120.463 121.223 0.213 0.000 2.353 457 L HA -0.132 4.216 4.340 0.014 0.000 0.220 457 L C 1.128 178.096 176.870 0.164 0.000 1.133 457 L CA 1.188 56.164 54.840 0.227 0.000 0.798 457 L CB -0.674 41.481 42.059 0.159 0.000 0.922 457 L HN -0.013 nan 8.230 nan 0.000 0.445 458 D N -0.490 119.993 120.400 0.139 0.000 2.328 458 D HA 0.049 4.697 4.640 0.014 0.000 0.221 458 D C 2.141 178.507 176.300 0.109 0.000 1.072 458 D CA 0.197 54.254 54.000 0.094 0.000 0.850 458 D CB 0.405 41.252 40.800 0.078 0.000 0.922 458 D HN 0.280 nan 8.370 nan 0.000 0.516 459 L N 1.061 122.389 121.223 0.176 0.000 2.017 459 L HA -0.127 4.221 4.340 0.014 0.000 0.208 459 L C -0.461 176.509 176.870 0.167 0.000 1.073 459 L CA 1.463 56.421 54.840 0.198 0.000 0.745 459 L CB -1.411 40.831 42.059 0.306 0.000 0.894 459 L HN 0.042 nan 8.230 nan 0.000 0.432 460 P HA -0.204 nan 4.420 nan 0.000 0.215 460 P C 1.344 178.682 177.300 0.063 0.000 1.157 460 P CA 1.354 64.476 63.100 0.037 0.000 0.874 460 P CB 0.002 31.538 31.700 -0.274 0.000 0.790 461 Q N -0.680 119.099 119.800 -0.035 0.000 2.084 461 Q HA -0.120 4.228 4.340 0.014 0.000 0.202 461 Q C 2.258 178.247 176.000 -0.019 0.000 0.978 461 Q CA 1.309 57.085 55.803 -0.045 0.000 0.844 461 Q CB -1.002 27.695 28.738 -0.068 0.000 0.898 461 Q HN 0.257 nan 8.270 nan 0.000 0.426 462 I N -0.067 120.501 120.570 -0.003 0.000 2.226 462 I HA -0.264 3.914 4.170 0.014 0.000 0.245 462 I C 1.978 178.108 176.117 0.022 0.000 1.100 462 I CA 1.141 62.415 61.300 -0.044 0.000 1.374 462 I CB -0.157 37.862 38.000 0.032 0.000 1.057 462 I HN 0.199 nan 8.210 nan 0.000 0.413 463 I N 0.283 120.931 120.570 0.130 0.000 2.252 463 I HA -0.270 3.908 4.170 0.014 0.000 0.245 463 I C 2.576 178.735 176.117 0.070 0.000 1.102 463 I CA 1.232 62.629 61.300 0.161 0.000 1.385 463 I CB -0.344 37.759 38.000 0.172 0.000 1.064 463 I HN 0.248 nan 8.210 nan 0.000 0.414 464 E N 1.011 121.293 120.200 0.137 0.000 2.097 464 E HA -0.261 4.097 4.350 0.014 0.000 0.196 464 E C 2.380 178.978 176.600 -0.002 0.000 1.000 464 E CA 1.229 57.689 56.400 0.099 0.000 0.804 464 E CB 0.127 29.929 29.700 0.170 0.000 0.740 464 E HN 0.269 nan 8.360 nan 0.000 0.454 465 R N -0.118 120.357 120.500 -0.042 0.000 2.075 465 R HA -0.113 4.235 4.340 0.014 0.000 0.232 465 R C 2.338 178.552 176.300 -0.143 0.000 1.126 465 R CA 0.762 56.804 56.100 -0.097 0.000 0.963 465 R CB -0.559 29.653 30.300 -0.148 0.000 0.858 465 R HN 0.239 nan 8.270 nan 0.000 0.435 466 L N -0.488 120.619 121.223 -0.193 0.000 2.341 466 L HA -0.045 4.303 4.340 0.014 0.000 0.214 466 L C 1.750 178.261 176.870 -0.598 0.000 1.115 466 L CA 1.519 56.109 54.840 -0.417 0.000 0.820 466 L CB -0.308 41.452 42.059 -0.499 0.000 0.944 466 L HN 0.239 nan 8.230 nan 0.000 0.452 467 H N -2.194 116.792 119.070 -0.139 0.000 3.400 467 H HA 0.467 5.031 4.556 0.013 0.000 0.251 467 H C 0.993 176.236 175.328 -0.141 0.000 1.040 467 H CA 0.625 56.582 56.048 -0.152 0.000 1.175 467 H CB 0.857 30.497 29.762 -0.203 0.000 1.487 467 H HN 0.133 nan 8.280 nan 0.000 0.505 468 G N 1.317 110.101 108.800 -0.026 0.000 2.746 468 G HA2 -0.241 3.727 3.960 0.014 0.000 0.685 468 G HA3 -0.241 3.727 3.960 0.014 0.000 0.685 468 G C 0.283 175.149 174.900 -0.057 0.000 1.350 468 G CA -0.093 44.992 45.100 -0.025 0.000 0.837 468 G HN 0.163 nan 8.290 nan 0.000 0.564 469 L N 1.361 122.604 121.223 0.033 0.000 2.362 469 L HA 0.096 4.444 4.340 0.014 0.000 0.219 469 L C 3.061 179.971 176.870 0.067 0.000 1.134 469 L CA 2.841 57.770 54.840 0.147 0.000 0.807 469 L CB -0.531 41.650 42.059 0.203 0.000 0.927 469 L HN 1.231 nan 8.230 nan 0.000 0.447 470 S N -1.429 114.260 115.700 -0.019 0.000 2.474 470 S HA -0.094 4.384 4.470 0.014 0.000 0.235 470 S C 2.108 176.620 174.600 -0.146 0.000 0.997 470 S CA 0.652 58.825 58.200 -0.045 0.000 0.949 470 S CB -0.617 62.552 63.200 -0.051 0.000 0.766 470 S HN 0.391 nan 8.310 nan 0.000 0.517 471 A N 0.976 123.606 122.820 -0.316 0.000 2.019 471 A HA 0.126 4.454 4.320 0.014 0.000 0.219 471 A C 1.530 178.868 177.584 -0.409 0.000 1.164 471 A CA 1.081 52.829 52.037 -0.482 0.000 0.644 471 A CB -0.839 17.738 19.000 -0.704 0.000 0.805 471 A HN 0.601 nan 8.150 nan 0.000 0.449 472 F N -0.247 119.721 119.950 0.030 0.000 2.765 472 F HA 0.116 4.651 4.527 0.014 0.000 0.302 472 F C 2.072 177.916 175.800 0.074 0.000 1.111 472 F CA 1.122 59.164 58.000 0.070 0.000 1.359 472 F CB -0.165 38.908 39.000 0.121 0.000 1.097 472 F HN 0.298 nan 8.300 nan 0.000 0.577 473 T N -3.408 111.243 114.554 0.162 0.000 3.058 473 T HA 0.304 4.662 4.350 0.014 0.000 0.278 473 T C 0.385 175.163 174.700 0.132 0.000 0.974 473 T CA -0.071 62.115 62.100 0.144 0.000 0.893 473 T CB -0.448 68.492 68.868 0.120 0.000 1.138 473 T HN -0.057 nan 8.240 nan 0.000 0.529 474 L N 3.405 124.639 121.223 0.018 0.000 2.490 474 L HA 0.428 4.776 4.340 0.014 0.000 0.274 474 L C 0.618 177.464 176.870 -0.040 0.000 1.201 474 L CA 0.003 54.754 54.840 -0.147 0.000 0.869 474 L CB 0.077 41.890 42.059 -0.411 0.000 1.123 474 L HN 0.663 nan 8.230 nan 0.000 0.484 475 H N -1.453 117.453 119.070 -0.274 0.000 2.928 475 H HA 0.376 4.940 4.556 0.014 0.000 0.285 475 H C -0.218 175.015 175.328 -0.158 0.000 1.438 475 H CA -0.791 55.180 56.048 -0.127 0.000 1.176 475 H CB 1.026 30.807 29.762 0.031 0.000 1.864 475 H HN 0.373 nan 8.280 nan 0.000 0.567 476 S N -0.562 115.125 115.700 -0.022 0.000 3.608 476 S HA -0.241 4.237 4.470 0.014 0.000 0.382 476 S C -0.660 173.932 174.600 -0.013 0.000 0.945 476 S CA 0.505 58.705 58.200 0.000 0.000 1.256 476 S CB -2.445 60.703 63.200 -0.087 0.000 0.913 476 S HN 0.499 nan 8.310 nan 0.000 0.518 477 Y N 1.843 122.165 120.300 0.037 0.000 2.357 477 Y HA 0.293 4.851 4.550 0.014 0.000 0.340 477 Y C 1.411 177.349 175.900 0.064 0.000 1.260 477 Y CA 0.407 58.534 58.100 0.046 0.000 1.425 477 Y CB 0.433 38.917 38.460 0.039 0.000 1.326 477 Y HN 0.524 nan 8.280 nan 0.000 0.580 478 S N 1.839 117.678 115.700 0.232 0.000 2.576 478 S HA 0.123 4.601 4.470 0.014 0.000 0.276 478 S C -2.009 172.669 174.600 0.130 0.000 1.339 478 S CA -1.122 57.161 58.200 0.138 0.000 1.039 478 S CB 1.210 64.467 63.200 0.095 0.000 0.902 478 S HN 0.440 nan 8.310 nan 0.000 0.516 479 P HA 0.021 nan 4.420 nan 0.000 0.215 479 P C 1.769 179.108 177.300 0.065 0.000 1.153 479 P CA 1.593 64.738 63.100 0.076 0.000 0.853 479 P CB -0.502 31.234 31.700 0.059 0.000 0.788 480 G N 0.081 108.915 108.800 0.057 0.000 2.440 480 G HA2 -0.304 3.664 3.960 0.014 0.000 0.218 480 G HA3 -0.304 3.664 3.960 0.014 0.000 0.218 480 G C 1.687 176.618 174.900 0.052 0.000 1.154 480 G CA 1.030 46.157 45.100 0.045 0.000 0.767 480 G HN 0.271 nan 8.290 nan 0.000 0.552 481 E N 0.572 120.820 120.200 0.080 0.000 2.072 481 E HA -0.018 4.340 4.350 0.014 0.000 0.191 481 E C 2.444 179.089 176.600 0.074 0.000 0.985 481 E CA 0.687 57.147 56.400 0.100 0.000 0.801 481 E CB -0.381 29.429 29.700 0.183 0.000 0.750 481 E HN 0.496 nan 8.360 nan 0.000 0.452 482 I N 0.660 121.275 120.570 0.074 0.000 2.226 482 I HA -0.291 3.887 4.170 0.014 0.000 0.245 482 I C 1.993 178.130 176.117 0.033 0.000 1.100 482 I CA 1.535 62.861 61.300 0.044 0.000 1.374 482 I CB -0.380 37.658 38.000 0.064 0.000 1.057 482 I HN 0.199 nan 8.210 nan 0.000 0.413 483 N N 0.194 118.916 118.700 0.037 0.000 2.188 483 N HA -0.191 4.557 4.740 0.014 0.000 0.184 483 N C 1.977 177.495 175.510 0.013 0.000 1.018 483 N CA 0.606 53.672 53.050 0.027 0.000 0.858 483 N CB -0.118 38.386 38.487 0.028 0.000 0.989 483 N HN 0.255 nan 8.380 nan 0.000 0.426 484 R N 1.262 121.767 120.500 0.009 0.000 2.081 484 R HA -0.100 4.248 4.340 0.014 0.000 0.235 484 R C 1.877 178.156 176.300 -0.035 0.000 1.131 484 R CA 1.118 57.210 56.100 -0.014 0.000 0.960 484 R CB -0.255 30.036 30.300 -0.016 0.000 0.856 484 R HN 0.011 nan 8.270 nan 0.000 0.436 485 V N 0.994 120.894 119.914 -0.023 0.000 2.295 485 V HA -0.217 3.911 4.120 0.014 0.000 0.246 485 V C 2.485 178.565 176.094 -0.024 0.000 1.049 485 V CA 1.962 64.237 62.300 -0.042 0.000 1.024 485 V CB -0.782 31.041 31.823 -0.000 0.000 0.648 485 V HN 0.579 nan 8.190 nan 0.000 0.447 486 A N 0.330 123.151 122.820 0.002 0.000 1.933 486 A HA -0.209 4.119 4.320 0.014 0.000 0.218 486 A C 2.576 180.168 177.584 0.014 0.000 1.175 486 A CA 2.234 54.282 52.037 0.019 0.000 0.628 486 A CB -0.709 18.309 19.000 0.030 0.000 0.814 486 A HN 0.646 nan 8.150 nan 0.000 0.444 487 S N -1.181 114.522 115.700 0.005 0.000 2.387 487 S HA -0.189 4.289 4.470 0.014 0.000 0.226 487 S C 2.062 176.660 174.600 -0.003 0.000 1.026 487 S CA 1.369 59.572 58.200 0.005 0.000 0.972 487 S CB -1.249 61.953 63.200 0.004 0.000 0.814 487 S HN 0.718 nan 8.310 nan 0.000 0.477 488 C N 1.528 120.812 119.300 -0.027 0.000 2.413 488 C HA 0.053 4.521 4.460 0.014 0.000 0.276 488 C C 2.638 177.613 174.990 -0.026 0.000 1.248 488 C CA 1.011 60.003 59.018 -0.044 0.000 1.742 488 C CB -1.753 25.925 27.740 -0.103 0.000 2.017 488 C HN 0.715 nan 8.230 nan 0.000 0.481 489 L N 0.221 121.436 121.223 -0.014 0.000 2.046 489 L HA -0.117 4.231 4.340 0.014 0.000 0.208 489 L C 3.033 179.904 176.870 0.002 0.000 1.077 489 L CA 1.659 56.504 54.840 0.009 0.000 0.747 489 L CB -0.923 41.169 42.059 0.055 0.000 0.896 489 L HN 0.364 nan 8.230 nan 0.000 0.432 490 R N 0.555 121.064 120.500 0.016 0.000 2.080 490 R HA -0.234 4.114 4.340 0.014 0.000 0.236 490 R C 2.370 178.701 176.300 0.052 0.000 1.137 490 R CA 1.847 57.963 56.100 0.027 0.000 0.943 490 R CB -0.389 29.933 30.300 0.037 0.000 0.846 490 R HN 0.303 nan 8.270 nan 0.000 0.431 491 K N 1.010 121.444 120.400 0.057 0.000 2.063 491 K HA -0.149 4.179 4.320 0.014 0.000 0.208 491 K C 1.801 178.503 176.600 0.169 0.000 1.048 491 K CA 1.409 57.757 56.287 0.101 0.000 0.928 491 K CB -0.022 32.511 32.500 0.056 0.000 0.713 491 K HN 0.161 nan 8.250 nan 0.000 0.442 492 L N -0.530 120.726 121.223 0.055 0.000 2.567 492 L HA 0.186 4.534 4.340 0.014 0.000 0.225 492 L C 0.860 177.582 176.870 -0.247 0.000 1.119 492 L CA 0.340 55.196 54.840 0.027 0.000 0.871 492 L CB 0.414 42.477 42.059 0.007 0.000 1.036 492 L HN 0.574 nan 8.230 nan 0.000 0.459 493 G N 0.965 109.470 108.800 -0.491 0.000 2.212 493 G HA2 -0.223 3.745 3.960 0.014 0.000 0.255 493 G HA3 -0.223 3.745 3.960 0.014 0.000 0.255 493 G C -0.036 174.720 174.900 -0.241 0.000 1.062 493 G CA 0.012 44.691 45.100 -0.702 0.000 0.815 493 G HN 0.089 nan 8.290 nan 0.000 0.497 494 V N 0.923 120.786 119.914 -0.085 0.000 2.465 494 V HA 0.421 4.549 4.120 0.014 0.000 0.279 494 V C -1.263 174.905 176.094 0.123 0.000 1.045 494 V CA -1.606 60.740 62.300 0.077 0.000 0.938 494 V CB 1.552 33.447 31.823 0.119 0.000 0.986 494 V HN 0.168 nan 8.190 nan 0.000 0.467 495 P HA 0.130 nan 4.420 nan 0.000 0.267 495 P C -2.479 174.922 177.300 0.169 0.000 1.200 495 P CA -0.809 62.298 63.100 0.012 0.000 0.772 495 P CB -0.168 31.358 31.700 -0.291 0.000 0.855 496 P HA 0.061 nan 4.420 nan 0.000 0.272 496 P C 0.886 178.347 177.300 0.267 0.000 1.230 496 P CA -0.006 63.187 63.100 0.155 0.000 0.788 496 P CB 0.715 32.460 31.700 0.075 0.000 0.949 497 L N 0.959 122.353 121.223 0.284 0.000 2.129 497 L HA -0.230 4.118 4.340 0.014 0.000 0.212 497 L C 2.866 179.908 176.870 0.288 0.000 1.087 497 L CA 1.829 56.870 54.840 0.334 0.000 0.757 497 L CB -0.909 41.251 42.059 0.168 0.000 0.896 497 L HN 0.481 nan 8.230 nan 0.000 0.434 498 R N -0.527 120.081 120.500 0.180 0.000 2.105 498 R HA -0.146 4.202 4.340 0.014 0.000 0.239 498 R C 1.928 178.304 176.300 0.127 0.000 1.135 498 R CA 1.891 58.078 56.100 0.145 0.000 0.967 498 R CB -1.239 29.111 30.300 0.084 0.000 0.861 498 R HN 0.157 nan 8.270 nan 0.000 0.442 499 T N 0.446 115.024 114.554 0.040 0.000 2.812 499 T HA -0.084 4.274 4.350 0.014 0.000 0.264 499 T C 1.297 175.947 174.700 -0.083 0.000 1.042 499 T CA 1.480 63.522 62.100 -0.095 0.000 1.140 499 T CB -0.259 68.444 68.868 -0.274 0.000 0.870 499 T HN 0.437 nan 8.240 nan 0.000 0.445 500 W N 1.715 123.112 121.300 0.161 0.000 2.342 500 W HA -0.031 4.637 4.660 0.014 0.000 0.297 500 W C 2.701 179.423 176.519 0.339 0.000 1.213 500 W CA 0.677 58.157 57.345 0.225 0.000 1.251 500 W CB -0.230 29.347 29.460 0.194 0.000 1.136 500 W HN 0.130 nan 8.180 nan 0.000 0.526 501 R N -0.207 120.619 120.500 0.543 0.000 2.081 501 R HA -0.241 4.108 4.340 0.014 0.000 0.235 501 R C 2.105 178.546 176.300 0.236 0.000 1.131 501 R CA 2.174 58.566 56.100 0.488 0.000 0.960 501 R CB -0.788 29.768 30.300 0.426 0.000 0.856 501 R HN 0.240 nan 8.270 nan 0.000 0.436 502 H N 0.261 119.393 119.070 0.103 0.000 2.321 502 H HA -0.040 4.524 4.556 0.014 0.000 0.300 502 H C 2.026 177.349 175.328 -0.009 0.000 1.087 502 H CA 2.242 58.299 56.048 0.016 0.000 1.319 502 H CB 0.109 29.861 29.762 -0.016 0.000 1.379 502 H HN 0.171 nan 8.280 nan 0.000 0.501 503 R N -0.337 120.187 120.500 0.041 0.000 2.096 503 R HA -0.045 4.303 4.340 0.014 0.000 0.235 503 R C 2.524 178.786 176.300 -0.063 0.000 1.127 503 R CA 0.978 57.063 56.100 -0.026 0.000 0.968 503 R CB -0.244 30.080 30.300 0.041 0.000 0.861 503 R HN 0.387 nan 8.270 nan 0.000 0.440 504 A N 1.136 123.966 122.820 0.016 0.000 1.969 504 A HA -0.143 4.185 4.320 0.014 0.000 0.218 504 A C 2.026 179.355 177.584 -0.424 0.000 1.169 504 A CA 1.052 52.966 52.037 -0.205 0.000 0.635 504 A CB -0.274 18.701 19.000 -0.043 0.000 0.810 504 A HN 0.208 nan 8.150 nan 0.000 0.445 505 R N -0.637 119.674 120.500 -0.315 0.000 2.096 505 R HA -0.091 4.258 4.340 0.014 0.000 0.235 505 R C 2.594 178.714 176.300 -0.301 0.000 1.127 505 R CA 1.441 57.356 56.100 -0.309 0.000 0.968 505 R CB -0.321 29.829 30.300 -0.249 0.000 0.861 505 R HN 0.561 nan 8.270 nan 0.000 0.440 506 S N 0.133 115.648 115.700 -0.308 0.000 2.371 506 S HA -0.066 4.412 4.470 0.014 0.000 0.224 506 S C 2.005 176.466 174.600 -0.232 0.000 1.029 506 S CA 0.963 59.012 58.200 -0.251 0.000 0.978 506 S CB -0.025 63.030 63.200 -0.243 0.000 0.833 506 S HN 0.100 nan 8.310 nan 0.000 0.466 507 V N 2.549 122.290 119.914 -0.290 0.000 2.358 507 V HA -0.101 4.027 4.120 0.014 0.000 0.246 507 V C 2.717 178.586 176.094 -0.375 0.000 1.047 507 V CA 2.126 64.242 62.300 -0.306 0.000 1.035 507 V CB -0.854 30.726 31.823 -0.406 0.000 0.658 507 V HN 0.517 nan 8.190 nan 0.000 0.452 508 R N 0.513 120.692 120.500 -0.535 0.000 2.091 508 R HA -0.197 4.151 4.340 0.014 0.000 0.238 508 R C 2.274 178.454 176.300 -0.199 0.000 1.136 508 R CA 1.846 57.714 56.100 -0.387 0.000 0.959 508 R CB -0.473 29.604 30.300 -0.372 0.000 0.856 508 R HN 0.471 nan 8.270 nan 0.000 0.437 509 A N 1.194 123.902 122.820 -0.187 0.000 1.902 509 A HA -0.167 4.161 4.320 0.014 0.000 0.217 509 A C 1.994 179.526 177.584 -0.087 0.000 1.181 509 A CA 1.663 53.626 52.037 -0.123 0.000 0.623 509 A CB -0.333 18.594 19.000 -0.122 0.000 0.818 509 A HN 0.381 nan 8.150 nan 0.000 0.443 510 K N -0.424 119.923 120.400 -0.088 0.000 2.057 510 K HA 0.000 4.328 4.320 0.014 0.000 0.206 510 K C 1.894 178.483 176.600 -0.019 0.000 1.050 510 K CA 1.234 57.492 56.287 -0.047 0.000 0.935 510 K CB -0.378 32.097 32.500 -0.042 0.000 0.715 510 K HN 0.451 nan 8.250 nan 0.000 0.439 511 L N 0.996 122.207 121.223 -0.020 0.000 2.017 511 L HA -0.202 4.146 4.340 0.014 0.000 0.208 511 L C 2.401 179.279 176.870 0.013 0.000 1.073 511 L CA 1.158 56.013 54.840 0.025 0.000 0.745 511 L CB -0.472 41.608 42.059 0.035 0.000 0.894 511 L HN 0.179 nan 8.230 nan 0.000 0.432 512 L N -0.297 120.916 121.223 -0.017 0.000 2.079 512 L HA -0.227 4.121 4.340 0.014 0.000 0.210 512 L C 2.893 179.756 176.870 -0.011 0.000 1.081 512 L CA 1.606 56.436 54.840 -0.017 0.000 0.752 512 L CB -0.613 41.422 42.059 -0.040 0.000 0.896 512 L HN 0.439 nan 8.230 nan 0.000 0.433 513 S N -0.808 114.883 115.700 -0.016 0.000 2.419 513 S HA -0.250 4.228 4.470 0.014 0.000 0.233 513 S C 1.747 176.348 174.600 0.002 0.000 1.016 513 S CA 1.020 59.214 58.200 -0.011 0.000 0.974 513 S CB -0.312 62.879 63.200 -0.015 0.000 0.786 513 S HN 0.530 nan 8.310 nan 0.000 0.492 514 Q N 1.073 120.881 119.800 0.013 0.000 2.451 514 Q HA 0.304 4.652 4.340 0.014 0.000 0.206 514 Q C 1.303 177.318 176.000 0.026 0.000 0.947 514 Q CA 0.126 55.943 55.803 0.024 0.000 0.937 514 Q CB -0.206 28.555 28.738 0.039 0.000 1.025 514 Q HN 0.753 nan 8.270 nan 0.000 0.511 515 G N 0.318 109.131 108.800 0.021 0.000 2.740 515 G HA2 -0.186 3.783 3.960 0.014 0.000 0.250 515 G HA3 -0.186 3.783 3.960 0.014 0.000 0.250 515 G C 0.497 175.416 174.900 0.033 0.000 1.358 515 G CA -0.205 44.909 45.100 0.022 0.000 0.897 515 G HN 0.723 nan 8.290 nan 0.000 0.567 516 G N -1.066 107.752 108.800 0.030 0.000 2.566 516 G HA2 -0.255 3.713 3.960 0.014 0.000 0.280 516 G HA3 -0.255 3.713 3.960 0.014 0.000 0.280 516 G C 1.170 176.095 174.900 0.043 0.000 1.225 516 G CA 1.326 46.447 45.100 0.034 0.000 0.966 516 G HN 1.414 nan 8.290 nan 0.000 0.560 517 R N 0.485 121.015 120.500 0.051 0.000 2.115 517 R HA 0.149 4.497 4.340 0.014 0.000 0.226 517 R C 3.142 179.495 176.300 0.087 0.000 1.100 517 R CA 1.627 57.763 56.100 0.061 0.000 0.980 517 R CB -0.517 29.824 30.300 0.067 0.000 0.875 517 R HN 0.653 nan 8.270 nan 0.000 0.445 518 A N 1.574 124.454 122.820 0.099 0.000 1.902 518 A HA -0.096 4.232 4.320 0.014 0.000 0.217 518 A C 2.404 180.040 177.584 0.086 0.000 1.181 518 A CA 1.620 53.731 52.037 0.124 0.000 0.623 518 A CB -0.527 18.545 19.000 0.119 0.000 0.818 518 A HN 0.356 nan 8.150 nan 0.000 0.443 519 A N -0.957 121.898 122.820 0.060 0.000 1.940 519 A HA -0.102 4.226 4.320 0.014 0.000 0.219 519 A C 2.276 179.892 177.584 0.053 0.000 1.176 519 A CA 2.320 54.382 52.037 0.041 0.000 0.631 519 A CB -1.197 17.820 19.000 0.029 0.000 0.814 519 A HN 0.440 nan 8.150 nan 0.000 0.446 520 T N -0.950 113.646 114.554 0.069 0.000 2.777 520 T HA -0.158 4.200 4.350 0.014 0.000 0.266 520 T C 1.908 176.669 174.700 0.102 0.000 1.040 520 T CA 1.458 63.624 62.100 0.110 0.000 1.141 520 T CB -0.631 68.261 68.868 0.039 0.000 0.868 520 T HN 0.586 nan 8.240 nan 0.000 0.444 521 C N 1.431 120.760 119.300 0.048 0.000 2.432 521 C HA 0.021 4.490 4.460 0.014 0.000 0.277 521 C C 3.101 178.083 174.990 -0.013 0.000 1.249 521 C CA 0.557 59.560 59.018 -0.026 0.000 1.725 521 C CB -1.525 26.202 27.740 -0.021 0.000 2.028 521 C HN 0.724 nan 8.230 nan 0.000 0.477 522 G N 0.013 108.845 108.800 0.054 0.000 2.446 522 G HA2 -0.290 3.679 3.960 0.014 0.000 0.217 522 G HA3 -0.290 3.679 3.960 0.014 0.000 0.217 522 G C 1.717 176.639 174.900 0.037 0.000 1.168 522 G CA 1.060 46.215 45.100 0.091 0.000 0.771 522 G HN 0.620 nan 8.290 nan 0.000 0.551 523 R N -1.125 119.365 120.500 -0.016 0.000 2.075 523 R HA -0.048 4.300 4.340 0.014 0.000 0.232 523 R C 2.289 178.428 176.300 -0.268 0.000 1.126 523 R CA 1.382 57.401 56.100 -0.136 0.000 0.963 523 R CB -0.337 29.872 30.300 -0.151 0.000 0.858 523 R HN 0.460 nan 8.270 nan 0.000 0.435 524 Y N 0.134 120.270 120.300 -0.273 0.000 2.262 524 Y HA 0.064 4.622 4.550 0.014 0.000 0.295 524 Y C 2.053 177.728 175.900 -0.376 0.000 1.121 524 Y CA 0.773 58.560 58.100 -0.521 0.000 1.144 524 Y CB 0.047 37.931 38.460 -0.960 0.000 1.043 524 Y HN -0.038 nan 8.280 nan 0.000 0.528 525 L N -1.757 119.357 121.223 -0.182 0.000 2.240 525 L HA -0.087 4.261 4.340 0.014 0.000 0.211 525 L C 0.533 177.115 176.870 -0.481 0.000 1.106 525 L CA 1.151 55.811 54.840 -0.299 0.000 0.793 525 L CB -0.247 41.422 42.059 -0.649 0.000 0.927 525 L HN 0.174 nan 8.230 nan 0.000 0.446 526 F N -1.630 118.257 119.950 -0.104 0.000 2.735 526 F HA 0.200 4.735 4.527 0.014 0.000 0.304 526 F C 1.559 177.060 175.800 -0.498 0.000 1.119 526 F CA -0.398 57.339 58.000 -0.439 0.000 1.280 526 F CB -0.471 38.269 39.000 -0.434 0.000 0.994 526 F HN -0.093 nan 8.300 nan 0.000 0.520 527 N N 1.192 119.815 118.700 -0.128 0.000 2.272 527 N HA -0.198 4.550 4.740 0.014 0.000 0.185 527 N C 1.961 177.446 175.510 -0.042 0.000 1.014 527 N CA 1.531 54.523 53.050 -0.097 0.000 0.870 527 N CB -0.202 38.251 38.487 -0.057 0.000 0.975 527 N HN 0.564 nan 8.380 nan 0.000 0.433 528 W N -0.517 120.828 121.300 0.076 0.000 2.468 528 W HA 0.098 4.766 4.660 0.014 0.000 0.262 528 W C 1.048 177.626 176.519 0.099 0.000 1.241 528 W CA 0.680 58.078 57.345 0.088 0.000 1.232 528 W CB -0.720 28.804 29.460 0.107 0.000 1.124 528 W HN 0.049 nan 8.180 nan 0.000 0.597 529 A N 1.310 123.794 122.820 -0.560 0.000 2.275 529 A HA 0.301 4.629 4.320 0.014 0.000 0.212 529 A C 0.756 178.210 177.584 -0.216 0.000 1.201 529 A CA 0.791 52.488 52.037 -0.567 0.000 0.843 529 A CB -0.661 17.731 19.000 -1.012 0.000 0.873 529 A HN 0.132 nan 8.150 nan 0.000 0.492 530 V N -4.592 115.235 119.914 -0.144 0.000 2.815 530 V HA 0.632 4.760 4.120 0.014 0.000 0.314 530 V C 1.048 177.121 176.094 -0.035 0.000 1.064 530 V CA -0.964 61.286 62.300 -0.084 0.000 0.952 530 V CB 1.684 33.446 31.823 -0.101 0.000 1.020 530 V HN 0.130 nan 8.190 nan 0.000 0.439 531 R N 1.501 121.986 120.500 -0.025 0.000 2.062 531 R HA 0.098 4.446 4.340 0.014 0.000 0.226 531 R C 1.009 177.290 176.300 -0.031 0.000 1.125 531 R CA 1.459 57.549 56.100 -0.016 0.000 0.966 531 R CB -0.602 29.692 30.300 -0.009 0.000 0.861 531 R HN 0.879 nan 8.270 nan 0.000 0.433 532 T N 2.931 117.463 114.554 -0.037 0.000 2.987 532 T HA 0.193 4.552 4.350 0.014 0.000 0.288 532 T C 0.016 174.684 174.700 -0.053 0.000 0.981 532 T CA 0.012 62.087 62.100 -0.041 0.000 1.031 532 T CB 0.467 69.312 68.868 -0.039 0.000 0.976 532 T HN -0.006 nan 8.240 nan 0.000 0.612 533 K N 2.056 122.424 120.400 -0.054 0.000 2.154 533 K HA 0.430 4.758 4.320 0.014 0.000 0.264 533 K C -0.277 176.278 176.600 -0.076 0.000 1.008 533 K CA -0.870 55.378 56.287 -0.065 0.000 0.937 533 K CB 0.561 33.028 32.500 -0.055 0.000 1.002 533 K HN 0.215 nan 8.250 nan 0.000 0.469 534 L N 2.409 123.570 121.223 -0.103 0.000 2.350 534 L HA 0.203 4.551 4.340 0.014 0.000 0.275 534 L C 0.105 176.902 176.870 -0.122 0.000 1.099 534 L CA 0.083 54.851 54.840 -0.120 0.000 0.808 534 L CB 0.723 42.683 42.059 -0.166 0.000 1.149 534 L HN 0.396 nan 8.230 nan 0.000 0.442 535 K N 3.931 124.272 120.400 -0.097 0.000 2.383 535 K HA 0.294 4.622 4.320 0.014 0.000 0.286 535 K C -0.886 175.644 176.600 -0.117 0.000 1.051 535 K CA -0.017 56.224 56.287 -0.078 0.000 0.974 535 K CB 0.271 32.745 32.500 -0.044 0.000 0.968 535 K HN 0.421 nan 8.250 nan 0.000 0.475 536 L N 4.049 125.203 121.223 -0.115 0.000 2.257 536 L HA 0.203 4.551 4.340 0.014 0.000 0.290 536 L C 0.764 177.657 176.870 0.039 0.000 1.044 536 L CA -0.612 54.133 54.840 -0.159 0.000 0.810 536 L CB 0.904 42.842 42.059 -0.201 0.000 1.193 536 L HN 0.721 nan 8.230 nan 0.000 0.425 537 T N 0.772 115.387 114.554 0.102 0.000 2.927 537 T HA 0.550 4.909 4.350 0.014 0.000 0.281 537 T C -2.544 172.282 174.700 0.210 0.000 0.998 537 T CA -2.250 59.931 62.100 0.135 0.000 1.019 537 T CB 1.431 70.351 68.868 0.087 0.000 1.061 537 T HN 0.195 nan 8.240 nan 0.000 0.518 538 P HA 0.224 nan 4.420 nan 0.000 0.266 538 P C -0.549 176.777 177.300 0.043 0.000 1.195 538 P CA -0.158 62.999 63.100 0.095 0.000 0.768 538 P CB 0.142 31.877 31.700 0.059 0.000 0.838 539 I N 5.666 126.207 120.570 -0.048 0.000 2.352 539 I HA 0.119 4.297 4.170 0.014 0.000 0.290 539 I C -1.233 174.841 176.117 -0.072 0.000 1.036 539 I CA -1.863 59.357 61.300 -0.134 0.000 1.336 539 I CB 1.165 38.973 38.000 -0.319 0.000 1.407 539 I HN 0.317 nan 8.210 nan 0.000 0.497 540 P HA -0.219 nan 4.420 nan 0.000 0.216 540 P C 1.440 178.716 177.300 -0.040 0.000 1.153 540 P CA 1.195 64.277 63.100 -0.030 0.000 0.858 540 P CB 0.211 31.901 31.700 -0.018 0.000 0.789 541 A N -0.261 122.528 122.820 -0.052 0.000 2.076 541 A HA -0.103 4.225 4.320 0.014 0.000 0.220 541 A C 2.273 179.820 177.584 -0.062 0.000 1.160 541 A CA 1.861 53.867 52.037 -0.051 0.000 0.653 541 A CB -1.450 17.520 19.000 -0.050 0.000 0.801 541 A HN 0.214 nan 8.150 nan 0.000 0.455 542 A N 0.521 123.299 122.820 -0.071 0.000 1.877 542 A HA -0.122 4.206 4.320 0.014 0.000 0.216 542 A C 2.529 180.072 177.584 -0.068 0.000 1.186 542 A CA 2.329 54.322 52.037 -0.073 0.000 0.620 542 A CB -1.073 17.891 19.000 -0.060 0.000 0.822 542 A HN 1.080 nan 8.150 nan 0.000 0.443 543 S N -0.767 114.903 115.700 -0.050 0.000 2.419 543 S HA -0.180 4.298 4.470 0.014 0.000 0.233 543 S C 1.633 176.204 174.600 -0.049 0.000 1.016 543 S CA 1.359 59.532 58.200 -0.044 0.000 0.974 543 S CB -0.367 62.816 63.200 -0.029 0.000 0.786 543 S HN 0.570 nan 8.310 nan 0.000 0.492 544 Q N 0.751 120.521 119.800 -0.049 0.000 2.432 544 Q HA 0.331 4.680 4.340 0.014 0.000 0.205 544 Q C 0.562 176.526 176.000 -0.059 0.000 0.945 544 Q CA 0.034 55.811 55.803 -0.045 0.000 0.924 544 Q CB -0.461 28.257 28.738 -0.034 0.000 1.016 544 Q HN 0.572 nan 8.270 nan 0.000 0.503 545 L N 2.228 123.399 121.223 -0.086 0.000 2.490 545 L HA -0.002 4.346 4.340 0.014 0.000 0.274 545 L C 0.473 177.262 176.870 -0.135 0.000 1.201 545 L CA -0.002 54.765 54.840 -0.122 0.000 0.869 545 L CB 0.334 42.280 42.059 -0.188 0.000 1.123 545 L HN -0.080 nan 8.230 nan 0.000 0.484 546 D N 4.554 124.882 120.400 -0.120 0.000 2.456 546 D HA 0.213 4.861 4.640 0.014 0.000 0.219 546 D C 0.221 176.412 176.300 -0.182 0.000 1.126 546 D CA -0.098 53.840 54.000 -0.103 0.000 0.890 546 D CB 0.732 41.511 40.800 -0.035 0.000 1.025 546 D HN 0.351 nan 8.370 nan 0.000 0.511 547 L N 2.645 123.687 121.223 -0.302 0.000 2.872 547 L HA 0.055 4.404 4.340 0.014 0.000 0.245 547 L C 2.116 178.891 176.870 -0.159 0.000 1.211 547 L CA -0.174 54.307 54.840 -0.598 0.000 1.013 547 L CB 0.022 41.613 42.059 -0.779 0.000 1.326 547 L HN 0.245 nan 8.230 nan 0.000 0.525 548 S N -0.152 115.534 115.700 -0.023 0.000 2.370 548 S HA -0.156 4.322 4.470 0.014 0.000 0.226 548 S C 1.753 176.409 174.600 0.093 0.000 1.033 548 S CA 1.380 59.599 58.200 0.032 0.000 1.011 548 S CB -0.526 62.685 63.200 0.018 0.000 0.852 548 S HN 0.471 nan 8.310 nan 0.000 0.457 549 G N -1.328 107.560 108.800 0.146 0.000 3.284 549 G HA2 0.269 4.237 3.960 0.014 0.000 0.236 549 G HA3 0.269 4.237 3.960 0.014 0.000 0.236 549 G C 0.533 175.586 174.900 0.255 0.000 1.158 549 G CA -0.363 44.809 45.100 0.121 0.000 0.774 549 G HN 0.475 nan 8.290 nan 0.000 0.545 550 W N 0.341 121.549 121.300 -0.152 0.000 2.453 550 W HA 0.314 4.983 4.660 0.014 0.000 0.289 550 W C 0.360 176.433 176.519 -0.742 0.000 1.215 550 W CA 0.275 57.295 57.345 -0.541 0.000 1.297 550 W CB -0.115 28.701 29.460 -1.074 0.000 1.113 550 W HN 0.108 nan 8.180 nan 0.000 0.551 551 F N -0.778 119.361 119.950 0.314 0.000 2.542 551 F HA 0.323 4.858 4.527 0.013 0.000 0.323 551 F C 0.531 176.463 175.800 0.220 0.000 1.411 551 F CA -0.546 57.614 58.000 0.267 0.000 1.124 551 F CB -0.187 38.909 39.000 0.160 0.000 1.331 551 F HN -0.390 nan 8.300 nan 0.000 0.560 552 V N -0.148 119.965 119.914 0.332 0.000 2.996 552 V HA 0.647 4.775 4.120 0.014 0.000 0.235 552 V C 0.817 177.041 176.094 0.217 0.000 1.205 552 V CA 0.638 63.075 62.300 0.228 0.000 1.225 552 V CB 0.634 32.569 31.823 0.186 0.000 0.995 552 V HN 0.376 nan 8.190 nan 0.000 0.484 553 A N -0.696 122.204 122.820 0.133 0.000 2.609 553 A HA 0.766 5.094 4.320 0.014 0.000 0.291 553 A C -0.281 176.936 177.584 -0.613 0.000 1.096 553 A CA 0.098 52.052 52.037 -0.137 0.000 0.684 553 A CB 1.026 19.800 19.000 -0.377 0.000 1.282 553 A HN 0.396 nan 8.150 nan 0.000 0.412 554 G N -1.218 106.889 108.800 -1.154 0.000 2.400 554 G HA2 0.529 4.497 3.960 0.014 0.000 0.301 554 G HA3 0.529 4.497 3.960 0.014 0.000 0.301 554 G C -0.802 173.443 174.900 -1.092 0.000 1.154 554 G CA -0.036 44.061 45.100 -1.672 0.000 0.852 554 G HN 0.606 nan 8.290 nan 0.000 0.511 555 Y N 0.594 120.679 120.300 -0.358 0.000 2.779 555 Y HA 0.297 4.855 4.550 0.013 0.000 0.251 555 Y C 1.355 177.178 175.900 -0.129 0.000 1.145 555 Y CA -0.829 57.159 58.100 -0.187 0.000 1.201 555 Y CB 0.482 38.861 38.460 -0.134 0.000 1.281 555 Y HN 0.496 nan 8.280 nan 0.000 0.563 556 S N 0.623 116.304 115.700 -0.031 0.000 2.544 556 S HA 0.352 4.830 4.470 0.014 0.000 0.290 556 S C 1.382 176.002 174.600 0.034 0.000 1.276 556 S CA 1.444 59.655 58.200 0.018 0.000 1.075 556 S CB 0.051 63.268 63.200 0.029 0.000 0.849 556 S HN 1.010 nan 8.310 nan 0.000 0.494 557 G N 3.428 112.252 108.800 0.039 0.000 2.176 557 G HA2 -0.208 3.760 3.960 0.014 0.000 0.253 557 G HA3 -0.208 3.760 3.960 0.014 0.000 0.253 557 G C 0.776 175.710 174.900 0.055 0.000 0.979 557 G CA 0.321 45.451 45.100 0.050 0.000 0.641 557 G HN 1.280 nan 8.290 nan 0.000 0.530 558 G N -0.279 108.556 108.800 0.057 0.000 3.088 558 G HA2 0.410 4.378 3.960 0.014 0.000 0.217 558 G HA3 0.410 4.378 3.960 0.014 0.000 0.217 558 G C 0.445 175.366 174.900 0.034 0.000 1.159 558 G CA 1.163 46.310 45.100 0.079 0.000 0.760 558 G HN 1.225 nan 8.290 nan 0.000 0.550 559 D N -0.374 120.016 120.400 -0.016 0.000 2.739 559 D HA -0.155 4.493 4.640 0.014 0.000 0.240 559 D C -0.174 176.068 176.300 -0.098 0.000 1.114 559 D CA 0.297 54.264 54.000 -0.054 0.000 0.695 559 D CB -1.301 39.483 40.800 -0.027 0.000 1.078 559 D HN 0.130 nan 8.370 nan 0.000 0.434 560 I N 1.405 121.874 120.570 -0.169 0.000 2.404 560 I HA 0.365 4.544 4.170 0.014 0.000 0.293 560 I C -0.088 175.791 176.117 -0.396 0.000 0.992 560 I CA -0.777 60.318 61.300 -0.341 0.000 1.149 560 I CB 1.244 38.884 38.000 -0.601 0.000 1.315 560 I HN 0.117 nan 8.210 nan 0.000 0.446 561 Y N 5.959 125.951 120.300 -0.513 0.000 2.361 561 Y HA 0.475 5.033 4.550 0.013 0.000 0.337 561 Y C -0.741 174.870 175.900 -0.482 0.000 0.965 561 Y CA -0.551 57.255 58.100 -0.489 0.000 1.091 561 Y CB 0.921 39.199 38.460 -0.304 0.000 1.182 561 Y HN 0.465 nan 8.280 nan 0.000 0.450 562 H N 3.368 121.793 119.070 -1.076 0.000 2.459 562 H HA 0.420 4.984 4.556 0.014 0.000 0.332 562 H C -0.111 174.704 175.328 -0.855 0.000 1.094 562 H CA -0.721 54.822 56.048 -0.841 0.000 1.224 562 H CB 1.700 30.912 29.762 -0.917 0.000 1.449 562 H HN 0.759 nan 8.280 nan 0.000 0.484 563 S N 0.000 115.538 115.700 -0.270 0.000 2.498 563 S HA 0.000 4.478 4.470 0.014 0.000 0.327 563 S CA 0.000 58.125 58.200 -0.126 0.000 1.107 563 S CB 0.000 63.221 63.200 0.035 0.000 0.593 563 S HN 0.000 nan 8.310 nan 0.000 0.517