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 1w7i_1_A DATA FIRST_RESID 5 DATA SEQUENCE ELYTKYARVW IPDPEEVWKS AELLKDYKPG DKVLQLRLEE GKDLEYCLDP DATA SEQUENCE KTKELPPLRN PDILVGENDL TALSYLHEPA VLHNLKVRFI DSKLIYTYCG DATA SEQUENCE IVLVAINPYE QLPIYGEDII NAYSGQNMGD MDPHIFAVAE EAYKQMARDE DATA SEQUENCE RNQSIIVSGE SGAGKTVSAK YAMRYFATVS GSASEANVEE KVLASNPIME DATA SEQUENCE SIGNAKTTRN DNSSRFGKYI EIGFDKRYRI IGANMRTYLL EKSRVVFQAE DATA SEQUENCE EERNYHIFYQ LCASAALPEF KTLRLGNANY FHYTKQGGSP VIDGIDDAKE DATA SEQUENCE MVNTRQACTL LGISDSYQMG IFRILAGILH LGNVEFASRD SDSCAIPPKH DATA SEQUENCE DPLTIFCDLM GVDYEEMAHW LCHRKLAXXX XTYIKPISKL HAINARDALA DATA SEQUENCE KHIYANLFNW IVDHVNKALH STVKQHSFIG VLDIYGFETF EINSFEQFCI DATA SEQUENCE NYANEKLQQQ FNMHVFKLEQ EEYMKEQIPW TLIDFYDNQP CINLIEAKMG DATA SEQUENCE VLDLLDEECK MPKGSDDTWA QKLYNTHLNK CALFEKPRLS NKAFIIKHFA DATA SEQUENCE DKVEYQCEGF LEKNKDTVYE EQIKVLKSSK KFKLLPELFQ XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXHKK TVGHQFRNSL HLLMETLNAT DATA SEQUENCE TPHYVRCIKP NDFKFPFTFD EKRAVQQLRA CGVLETIRIS AAGFPSRWTY DATA SEQUENCE QEFFSRYRVL MKQKDVLSDR KQTCKNVLEK LILDKDKYQF GKTKIFFRAG DATA SEQUENCE QVAYLEKIRA DKLRAACIRI QKTIRGWLMR KKYMRMRRGD A 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.719 176.600 0.198 0.000 1.382 5 E CA 0.000 56.493 56.400 0.155 0.000 0.976 5 E CB 0.000 29.792 29.700 0.153 0.000 0.812 6 L N -0.169 121.203 121.223 0.248 0.000 2.416 6 L HA 0.429 4.776 4.340 0.012 0.000 0.216 6 L C 0.992 177.943 176.870 0.134 0.000 1.098 6 L CA 0.881 55.842 54.840 0.202 0.000 0.840 6 L CB -1.013 41.150 42.059 0.173 0.000 0.981 6 L HN 0.332 nan 8.230 nan 0.000 0.462 7 Y N 2.258 122.627 120.300 0.115 0.000 2.736 7 Y HA 0.460 5.017 4.550 0.011 0.000 0.339 7 Y C 1.285 177.253 175.900 0.113 0.000 1.301 7 Y CA -0.501 57.655 58.100 0.094 0.000 1.676 7 Y CB -0.380 38.134 38.460 0.089 0.000 1.725 7 Y HN 0.392 nan 8.280 nan 0.000 0.466 8 T N -2.048 112.604 114.554 0.162 0.000 2.897 8 T HA 0.338 4.695 4.350 0.012 0.000 0.278 8 T C -0.059 174.676 174.700 0.058 0.000 0.981 8 T CA -1.277 60.894 62.100 0.118 0.000 0.973 8 T CB 1.498 70.432 68.868 0.111 0.000 1.092 8 T HN 0.372 nan 8.240 nan 0.000 0.543 9 K N 0.287 120.679 120.400 -0.014 0.000 2.436 9 K HA 0.051 4.378 4.320 0.012 0.000 0.275 9 K C -0.350 176.172 176.600 -0.129 0.000 0.999 9 K CA 0.013 56.188 56.287 -0.187 0.000 0.980 9 K CB -0.199 32.074 32.500 -0.379 0.000 0.919 9 K HN 0.863 nan 8.250 nan 0.000 0.484 10 Y N -1.118 119.185 120.300 0.004 0.000 4.174 10 Y HA -0.339 4.216 4.550 0.008 0.000 0.342 10 Y C 0.490 176.368 175.900 -0.036 0.000 1.178 10 Y CA 0.588 58.679 58.100 -0.016 0.000 1.879 10 Y CB -1.686 36.769 38.460 -0.009 0.000 0.896 10 Y HN 0.702 nan 8.280 nan 0.000 0.429 11 A N 1.888 124.764 122.820 0.094 0.000 2.445 11 A HA 0.588 4.915 4.320 0.012 0.000 0.242 11 A C 0.451 177.993 177.584 -0.070 0.000 1.075 11 A CA 0.044 52.083 52.037 0.003 0.000 0.777 11 A CB 0.320 19.304 19.000 -0.027 0.000 1.013 11 A HN 0.380 nan 8.150 nan 0.000 0.493 12 R N -0.370 120.048 120.500 -0.136 0.000 2.856 12 R HA 0.723 5.070 4.340 0.012 0.000 0.258 12 R C -0.473 175.634 176.300 -0.322 0.000 1.066 12 R CA -0.548 55.416 56.100 -0.226 0.000 1.045 12 R CB 1.818 31.951 30.300 -0.278 0.000 1.178 12 R HN 0.792 nan 8.270 nan 0.000 0.499 13 V N -2.991 116.683 119.914 -0.401 0.000 3.202 13 V HA 0.663 4.791 4.120 0.012 0.000 0.306 13 V C -1.862 173.895 176.094 -0.561 0.000 1.283 13 V CA -1.290 60.771 62.300 -0.399 0.000 1.065 13 V CB 1.753 33.454 31.823 -0.203 0.000 1.079 13 V HN 0.773 nan 8.190 nan 0.000 0.448 14 W N 1.647 122.866 121.300 -0.136 0.000 2.471 14 W HA 0.846 5.514 4.660 0.013 0.000 0.318 14 W C -0.132 176.462 176.519 0.126 0.000 1.034 14 W CA -0.557 56.772 57.345 -0.026 0.000 1.224 14 W CB 1.694 31.050 29.460 -0.173 0.000 1.335 14 W HN 0.824 nan 8.180 nan 0.000 0.452 15 I N 1.222 121.972 120.570 0.300 0.000 2.750 15 I HA 0.750 4.928 4.170 0.012 0.000 0.308 15 I C -2.471 173.737 176.117 0.152 0.000 1.016 15 I CA -3.203 58.153 61.300 0.093 0.000 1.098 15 I CB 1.442 39.268 38.000 -0.290 0.000 1.279 15 I HN 0.034 nan 8.210 nan 0.000 0.454 16 P HA 0.156 nan 4.420 nan 0.000 0.272 16 P C -1.287 175.929 177.300 -0.140 0.000 1.223 16 P CA 0.117 63.021 63.100 -0.328 0.000 0.784 16 P CB 0.438 31.956 31.700 -0.303 0.000 0.923 17 D N 1.817 122.110 120.400 -0.178 0.000 2.891 17 D HA 0.183 4.830 4.640 0.012 0.000 0.224 17 D C -2.173 174.076 176.300 -0.085 0.000 1.321 17 D CA -1.906 52.054 54.000 -0.067 0.000 0.929 17 D CB 1.791 42.596 40.800 0.007 0.000 1.551 17 D HN -0.031 nan 8.370 nan 0.000 0.574 18 P HA -0.089 nan 4.420 nan 0.000 0.216 18 P C 1.117 178.402 177.300 -0.025 0.000 1.150 18 P CA 1.860 64.931 63.100 -0.048 0.000 0.837 18 P CB 0.468 32.151 31.700 -0.028 0.000 0.786 19 E N 0.690 120.891 120.200 0.001 0.000 2.008 19 E HA -0.165 4.192 4.350 0.012 0.000 0.191 19 E C 1.611 178.235 176.600 0.041 0.000 0.986 19 E CA 1.193 57.609 56.400 0.027 0.000 0.807 19 E CB -1.390 28.336 29.700 0.044 0.000 0.766 19 E HN 0.418 nan 8.360 nan 0.000 0.450 20 E N -0.180 120.055 120.200 0.059 0.000 2.437 20 E HA 0.349 4.707 4.350 0.012 0.000 0.195 20 E C 0.651 177.304 176.600 0.088 0.000 1.029 20 E CA 0.385 56.846 56.400 0.103 0.000 0.948 20 E CB 0.543 30.335 29.700 0.154 0.000 1.082 20 E HN 0.278 nan 8.360 nan 0.000 0.456 21 V N -1.560 118.341 119.914 -0.022 0.000 0.524 21 V HA -0.352 3.776 4.120 0.012 0.000 0.092 21 V C 0.254 176.078 176.094 -0.449 0.000 2.204 21 V CA 2.168 64.356 62.300 -0.187 0.000 3.556 21 V CB -1.286 30.502 31.823 -0.058 0.000 0.846 21 V HN 0.396 nan 8.190 nan 0.000 0.884 22 W N -0.357 120.969 121.300 0.044 0.000 2.864 22 W HA 0.771 5.439 4.660 0.013 0.000 0.343 22 W C -0.018 176.626 176.519 0.209 0.000 1.109 22 W CA 0.221 57.624 57.345 0.098 0.000 1.192 22 W CB 1.633 31.093 29.460 -0.000 0.000 1.426 22 W HN 0.357 nan 8.180 nan 0.000 0.529 23 K N 0.522 121.238 120.400 0.526 0.000 2.498 23 K HA 0.692 5.020 4.320 0.012 0.000 0.254 23 K C -0.466 176.301 176.600 0.278 0.000 0.933 23 K CA -0.788 55.723 56.287 0.374 0.000 0.806 23 K CB 1.564 34.166 32.500 0.171 0.000 1.301 23 K HN 0.602 nan 8.250 nan 0.000 0.432 24 S N 0.091 115.808 115.700 0.030 0.000 2.585 24 S HA 0.754 5.231 4.470 0.012 0.000 0.273 24 S C 0.146 174.612 174.600 -0.223 0.000 1.339 24 S CA 0.505 58.476 58.200 -0.381 0.000 1.028 24 S CB 0.442 63.350 63.200 -0.487 0.000 0.906 24 S HN 2.021 nan 8.310 nan 0.000 0.528 25 A N 2.500 125.147 122.820 -0.288 0.000 2.594 25 A HA 0.686 5.013 4.320 0.012 0.000 0.295 25 A C -1.060 176.416 177.584 -0.180 0.000 1.071 25 A CA -0.722 51.206 52.037 -0.183 0.000 0.685 25 A CB 1.422 20.319 19.000 -0.172 0.000 1.285 25 A HN 0.854 nan 8.150 nan 0.000 0.405 26 E N 0.553 120.690 120.200 -0.106 0.000 2.238 26 E HA 0.577 4.935 4.350 0.012 0.000 0.267 26 E C -1.375 175.195 176.600 -0.050 0.000 0.887 26 E CA -0.643 55.713 56.400 -0.074 0.000 0.769 26 E CB 1.768 31.452 29.700 -0.025 0.000 1.187 26 E HN 0.526 nan 8.360 nan 0.000 0.416 27 L N 5.560 126.757 121.223 -0.043 0.000 2.433 27 L HA 0.119 4.467 4.340 0.012 0.000 0.275 27 L C 1.487 178.307 176.870 -0.083 0.000 1.128 27 L CA 0.349 55.172 54.840 -0.028 0.000 0.875 27 L CB -0.211 41.856 42.059 0.013 0.000 1.171 27 L HN 0.808 nan 8.230 nan 0.000 0.463 28 L N 2.488 123.673 121.223 -0.063 0.000 2.072 28 L HA 0.016 4.363 4.340 0.012 0.000 0.205 28 L C 1.517 178.315 176.870 -0.120 0.000 1.079 28 L CA 1.556 56.340 54.840 -0.094 0.000 0.752 28 L CB -0.358 41.676 42.059 -0.041 0.000 0.906 28 L HN 0.731 nan 8.230 nan 0.000 0.436 29 K N -0.128 120.236 120.400 -0.060 0.000 2.385 29 K HA 0.404 4.732 4.320 0.012 0.000 0.248 29 K C -1.039 175.562 176.600 0.000 0.000 0.955 29 K CA -0.821 55.437 56.287 -0.047 0.000 0.816 29 K CB 0.659 33.148 32.500 -0.019 0.000 1.250 29 K HN -0.109 nan 8.250 nan 0.000 0.434 30 D N 1.223 121.623 120.400 0.000 0.000 2.488 30 D HA 0.061 4.708 4.640 0.012 0.000 0.238 30 D C -0.107 176.254 176.300 0.102 0.000 1.138 30 D CA 0.555 54.588 54.000 0.055 0.000 0.873 30 D CB 0.064 40.883 40.800 0.031 0.000 1.183 30 D HN 0.498 nan 8.370 nan 0.000 0.458 31 Y N 1.663 121.990 120.300 0.046 0.000 2.605 31 Y HA 0.272 4.829 4.550 0.011 0.000 0.336 31 Y C 0.260 176.166 175.900 0.011 0.000 1.111 31 Y CA -0.448 57.668 58.100 0.027 0.000 1.422 31 Y CB -0.468 38.008 38.460 0.026 0.000 1.193 31 Y HN 0.294 nan 8.280 nan 0.000 0.526 32 K N 7.567 127.657 120.400 -0.516 0.000 2.156 32 K HA 0.540 4.867 4.320 0.012 0.000 0.271 32 K C -3.014 173.068 176.600 -0.863 0.000 0.995 32 K CA -2.204 53.771 56.287 -0.521 0.000 0.890 32 K CB -0.051 32.310 32.500 -0.232 0.000 1.073 32 K HN 0.579 nan 8.250 nan 0.000 0.454 33 P HA 0.186 nan 4.420 nan 0.000 0.268 33 P C 1.014 178.184 177.300 -0.216 0.000 1.205 33 P CA 1.614 64.454 63.100 -0.434 0.000 0.771 33 P CB 0.996 32.572 31.700 -0.206 0.000 0.858 34 G N 1.442 110.195 108.800 -0.078 0.000 2.184 34 G HA2 -0.232 3.735 3.960 0.012 0.000 0.264 34 G HA3 -0.232 3.735 3.960 0.012 0.000 0.264 34 G C 0.034 174.941 174.900 0.011 0.000 0.975 34 G CA -0.033 45.059 45.100 -0.015 0.000 0.642 34 G HN 0.508 nan 8.290 nan 0.000 0.536 35 D N 0.104 120.513 120.400 0.015 0.000 2.382 35 D HA 0.550 5.197 4.640 0.012 0.000 0.240 35 D C 1.445 177.820 176.300 0.125 0.000 1.146 35 D CA 1.013 55.057 54.000 0.074 0.000 0.897 35 D CB 0.735 41.599 40.800 0.106 0.000 1.197 35 D HN 0.511 nan 8.370 nan 0.000 0.432 36 K N 0.382 120.822 120.400 0.066 0.000 2.276 36 K HA 0.311 4.638 4.320 0.012 0.000 0.198 36 K C 0.704 177.311 176.600 0.011 0.000 1.052 36 K CA 0.970 57.273 56.287 0.027 0.000 0.984 36 K CB -0.107 32.394 32.500 0.002 0.000 0.836 36 K HN 0.409 nan 8.250 nan 0.000 0.490 37 V N -1.429 118.508 119.914 0.038 0.000 2.789 37 V HA 0.736 4.864 4.120 0.012 0.000 0.311 37 V C -0.467 175.682 176.094 0.091 0.000 1.073 37 V CA -1.363 60.956 62.300 0.032 0.000 0.921 37 V CB 1.499 33.330 31.823 0.014 0.000 1.009 37 V HN 0.216 nan 8.190 nan 0.000 0.426 38 L N 3.060 124.353 121.223 0.117 0.000 2.399 38 L HA 0.614 4.962 4.340 0.012 0.000 0.265 38 L C -0.115 176.826 176.870 0.118 0.000 1.089 38 L CA -0.642 54.282 54.840 0.140 0.000 0.802 38 L CB 1.273 43.428 42.059 0.160 0.000 1.180 38 L HN 0.591 nan 8.230 nan 0.000 0.454 39 Q N 3.260 123.111 119.800 0.086 0.000 2.413 39 Q HA 0.571 4.918 4.340 0.012 0.000 0.258 39 Q C -0.950 175.070 176.000 0.033 0.000 1.037 39 Q CA -0.067 55.769 55.803 0.054 0.000 0.764 39 Q CB 1.866 30.624 28.738 0.032 0.000 1.217 39 Q HN 0.479 nan 8.270 nan 0.000 0.490 40 L N 0.753 121.995 121.223 0.033 0.000 2.286 40 L HA 0.899 5.247 4.340 0.012 0.000 0.265 40 L C 0.373 177.241 176.870 -0.004 0.000 1.012 40 L CA -1.106 53.735 54.840 0.002 0.000 0.818 40 L CB 1.485 43.535 42.059 -0.014 0.000 1.337 40 L HN 0.505 nan 8.230 nan 0.000 0.438 41 R N 1.543 122.030 120.500 -0.021 0.000 2.502 41 R HA 0.763 5.111 4.340 0.012 0.000 0.300 41 R C -1.294 174.990 176.300 -0.027 0.000 0.984 41 R CA -0.457 55.635 56.100 -0.015 0.000 0.882 41 R CB 0.706 31.002 30.300 -0.007 0.000 1.180 41 R HN 0.604 nan 8.270 nan 0.000 0.444 42 L N 0.555 121.770 121.223 -0.014 0.000 2.687 42 L HA 0.748 5.095 4.340 0.012 0.000 0.252 42 L C 1.529 178.397 176.870 -0.003 0.000 1.115 42 L CA -0.692 54.141 54.840 -0.012 0.000 0.893 42 L CB 1.138 43.198 42.059 0.002 0.000 1.670 42 L HN 0.850 nan 8.230 nan 0.000 0.531 43 E N -0.028 120.177 120.200 0.008 0.000 2.346 43 E HA 0.447 4.804 4.350 0.012 0.000 0.317 43 E C 0.368 176.979 176.600 0.019 0.000 1.404 43 E CA 0.638 57.048 56.400 0.016 0.000 1.534 43 E CB -0.621 29.098 29.700 0.031 0.000 1.309 43 E HN 0.661 nan 8.360 nan 0.000 0.499 44 E N -1.747 118.461 120.200 0.014 0.000 1.763 44 E HA 0.365 4.722 4.350 0.012 0.000 0.195 44 E C 1.158 177.765 176.600 0.012 0.000 0.708 44 E CA 0.835 57.244 56.400 0.014 0.000 1.107 44 E CB -1.626 28.084 29.700 0.016 0.000 3.761 44 E HN 2.180 nan 8.360 nan 0.000 0.534 45 G N -1.572 107.233 108.800 0.009 0.000 2.483 45 G HA2 0.494 4.461 3.960 0.012 0.000 0.521 45 G HA3 0.494 4.461 3.960 0.012 0.000 0.521 45 G C 0.399 175.304 174.900 0.009 0.000 1.278 45 G CA 0.556 45.662 45.100 0.010 0.000 0.965 45 G HN 1.706 nan 8.290 nan 0.000 0.504 46 K N 0.984 121.390 120.400 0.010 0.000 2.351 46 K HA 0.507 4.835 4.320 0.012 0.000 0.287 46 K C 0.355 176.962 176.600 0.011 0.000 1.068 46 K CA 0.939 57.232 56.287 0.010 0.000 0.998 46 K CB -0.518 31.989 32.500 0.011 0.000 0.968 46 K HN 1.461 nan 8.250 nan 0.000 0.464 47 D N 1.287 121.694 120.400 0.013 0.000 2.369 47 D HA 0.476 5.123 4.640 0.012 0.000 0.212 47 D C -0.964 175.350 176.300 0.023 0.000 1.326 47 D CA -0.607 53.403 54.000 0.017 0.000 0.933 47 D CB 0.078 40.887 40.800 0.016 0.000 1.516 47 D HN 0.447 nan 8.370 nan 0.000 0.557 48 L N 0.709 121.949 121.223 0.029 0.000 5.236 48 L HA 0.100 4.447 4.340 0.012 0.000 0.226 48 L C -1.849 175.056 176.870 0.058 0.000 1.071 48 L CA -0.115 54.752 54.840 0.045 0.000 0.816 48 L CB 0.876 42.967 42.059 0.054 0.000 1.403 48 L HN 0.494 nan 8.230 nan 0.000 0.249 49 E N 3.821 124.061 120.200 0.067 0.000 2.255 49 E HA 0.346 4.704 4.350 0.012 0.000 0.245 49 E C -1.279 175.383 176.600 0.105 0.000 0.909 49 E CA -0.763 55.682 56.400 0.075 0.000 0.747 49 E CB 1.166 30.890 29.700 0.041 0.000 1.215 49 E HN 0.430 nan 8.360 nan 0.000 0.424 50 Y N 2.728 123.030 120.300 0.003 0.000 2.496 50 Y HA 0.107 4.664 4.550 0.012 0.000 0.334 50 Y C -0.514 175.382 175.900 -0.006 0.000 1.080 50 Y CA -1.040 57.059 58.100 -0.001 0.000 1.355 50 Y CB 0.489 38.950 38.460 0.001 0.000 1.193 50 Y HN 0.632 nan 8.280 nan 0.000 0.523 51 C N 8.219 127.241 119.300 -0.465 0.000 2.347 51 C HA 0.402 4.869 4.460 0.012 0.000 0.353 51 C C 0.003 174.672 174.990 -0.536 0.000 1.273 51 C CA -1.185 57.612 59.018 -0.368 0.000 1.861 51 C CB -0.927 26.674 27.740 -0.232 0.000 2.420 51 C HN 0.711 nan 8.230 nan 0.000 0.542 52 L N 3.693 124.731 121.223 -0.307 0.000 2.281 52 L HA 0.212 4.559 4.340 0.012 0.000 0.285 52 L C 0.836 177.612 176.870 -0.158 0.000 1.074 52 L CA 0.057 54.757 54.840 -0.233 0.000 0.817 52 L CB 0.211 42.193 42.059 -0.129 0.000 1.168 52 L HN 0.673 nan 8.230 nan 0.000 0.434 53 D N 5.917 126.232 120.400 -0.143 0.000 2.554 53 D HA -0.048 4.599 4.640 0.012 0.000 0.251 53 D C -1.559 174.704 176.300 -0.061 0.000 1.213 53 D CA -0.848 53.098 54.000 -0.090 0.000 0.900 53 D CB 1.323 42.084 40.800 -0.065 0.000 1.135 53 D HN 0.319 nan 8.370 nan 0.000 0.522 54 P HA -0.165 nan 4.420 nan 0.000 0.218 54 P C 1.168 178.453 177.300 -0.025 0.000 1.146 54 P CA 1.755 64.834 63.100 -0.035 0.000 0.813 54 P CB 0.180 31.861 31.700 -0.032 0.000 0.778 55 K N -0.532 119.853 120.400 -0.025 0.000 2.167 55 K HA -0.033 4.294 4.320 0.012 0.000 0.203 55 K C 1.890 178.482 176.600 -0.013 0.000 1.052 55 K CA 1.997 58.274 56.287 -0.017 0.000 0.956 55 K CB -1.884 30.606 32.500 -0.017 0.000 0.735 55 K HN 0.437 nan 8.250 nan 0.000 0.451 56 T N -4.517 110.027 114.554 -0.016 0.000 3.015 56 T HA 0.302 4.659 4.350 0.012 0.000 0.250 56 T C 1.659 176.350 174.700 -0.014 0.000 1.057 56 T CA 1.371 63.464 62.100 -0.011 0.000 1.066 56 T CB 0.163 69.025 68.868 -0.009 0.000 0.959 56 T HN 1.019 nan 8.240 nan 0.000 0.488 57 K N 1.316 121.703 120.400 -0.022 0.000 3.185 57 K HA -0.272 4.056 4.320 0.012 0.000 0.298 57 K C 0.163 176.734 176.600 -0.048 0.000 1.178 57 K CA 1.951 58.223 56.287 -0.025 0.000 0.882 57 K CB -2.757 29.741 32.500 -0.003 0.000 1.218 57 K HN 1.037 nan 8.250 nan 0.000 0.454 58 E N -0.408 119.766 120.200 -0.043 0.000 2.392 58 E HA 0.575 4.932 4.350 0.012 0.000 0.259 58 E C 0.048 176.602 176.600 -0.076 0.000 1.108 58 E CA -0.706 55.666 56.400 -0.047 0.000 0.916 58 E CB 0.696 30.392 29.700 -0.006 0.000 0.989 58 E HN 0.501 nan 8.360 nan 0.000 0.432 59 L N 2.280 123.435 121.223 -0.114 0.000 2.334 59 L HA 0.459 4.806 4.340 0.012 0.000 0.272 59 L C -1.965 174.928 176.870 0.039 0.000 1.020 59 L CA -2.518 52.222 54.840 -0.166 0.000 0.812 59 L CB 1.614 43.324 42.059 -0.582 0.000 1.264 59 L HN 0.622 nan 8.230 nan 0.000 0.439 60 P HA 0.209 nan 4.420 nan 0.000 0.271 60 P C -2.632 174.739 177.300 0.119 0.000 1.218 60 P CA -1.309 61.881 63.100 0.149 0.000 0.780 60 P CB -0.273 31.450 31.700 0.038 0.000 0.901 61 P HA 0.095 nan 4.420 nan 0.000 0.267 61 P C -0.297 176.937 177.300 -0.111 0.000 1.200 61 P CA 0.369 63.374 63.100 -0.158 0.000 0.772 61 P CB 0.296 31.614 31.700 -0.635 0.000 0.855 62 L N 2.359 123.483 121.223 -0.165 0.000 2.357 62 L HA 0.448 4.796 4.340 0.012 0.000 0.273 62 L C 1.100 177.984 176.870 0.023 0.000 1.080 62 L CA -0.601 54.024 54.840 -0.358 0.000 0.803 62 L CB 0.745 42.175 42.059 -1.048 0.000 1.174 62 L HN 0.299 nan 8.230 nan 0.000 0.443 63 R N 1.812 122.288 120.500 -0.040 0.000 2.410 63 R HA 0.228 4.575 4.340 0.012 0.000 0.288 63 R C -0.327 176.150 176.300 0.294 0.000 1.051 63 R CA -0.533 55.661 56.100 0.158 0.000 1.021 63 R CB 0.593 30.755 30.300 -0.230 0.000 1.032 63 R HN 0.579 nan 8.270 nan 0.000 0.481 64 N N 4.120 123.029 118.700 0.349 0.000 2.503 64 N HA 0.190 4.937 4.740 0.012 0.000 0.267 64 N C -2.287 173.321 175.510 0.163 0.000 1.214 64 N CA -0.992 52.216 53.050 0.264 0.000 0.959 64 N CB 0.804 39.400 38.487 0.182 0.000 1.142 64 N HN 0.519 nan 8.380 nan 0.000 0.455 65 P HA 0.093 nan 4.420 nan 0.000 0.275 65 P C 0.101 177.441 177.300 0.067 0.000 1.227 65 P CA -0.188 62.953 63.100 0.068 0.000 0.781 65 P CB 1.034 32.759 31.700 0.042 0.000 0.906 66 D N 1.798 122.231 120.400 0.056 0.000 2.172 66 D HA -0.170 4.477 4.640 0.012 0.000 0.196 66 D C 1.561 177.886 176.300 0.042 0.000 0.999 66 D CA 1.099 55.133 54.000 0.058 0.000 0.856 66 D CB -0.064 40.759 40.800 0.038 0.000 0.934 66 D HN 0.387 nan 8.370 nan 0.000 0.453 67 I N 0.701 121.289 120.570 0.028 0.000 2.700 67 I HA -0.189 3.988 4.170 0.012 0.000 0.261 67 I C 1.512 177.644 176.117 0.025 0.000 1.219 67 I CA 0.724 62.035 61.300 0.018 0.000 1.463 67 I CB 0.061 38.068 38.000 0.011 0.000 1.092 67 I HN -0.007 nan 8.210 nan 0.000 0.452 68 L N -0.041 121.207 121.223 0.042 0.000 2.640 68 L HA 0.162 4.509 4.340 0.012 0.000 0.230 68 L C 0.311 177.202 176.870 0.035 0.000 1.123 68 L CA -0.120 54.743 54.840 0.038 0.000 0.900 68 L CB 0.654 42.744 42.059 0.051 0.000 1.146 68 L HN -0.137 nan 8.230 nan 0.000 0.484 69 V N 0.282 120.224 119.914 0.047 0.000 2.407 69 V HA 0.560 4.687 4.120 0.012 0.000 0.278 69 V C 0.964 177.063 176.094 0.007 0.000 1.037 69 V CA 0.347 62.677 62.300 0.051 0.000 0.900 69 V CB 1.028 32.922 31.823 0.118 0.000 0.983 69 V HN 0.444 nan 8.190 nan 0.000 0.459 70 G N 3.393 112.181 108.800 -0.020 0.000 2.163 70 G HA2 -0.143 3.825 3.960 0.012 0.000 0.213 70 G HA3 -0.143 3.825 3.960 0.012 0.000 0.213 70 G C 0.097 174.983 174.900 -0.024 0.000 0.991 70 G CA -0.328 44.751 45.100 -0.036 0.000 0.653 70 G HN 0.561 nan 8.290 nan 0.000 0.518 71 E N 0.039 120.230 120.200 -0.015 0.000 2.408 71 E HA 0.161 4.519 4.350 0.012 0.000 0.259 71 E C 0.999 177.600 176.600 0.002 0.000 1.110 71 E CA -0.329 56.064 56.400 -0.011 0.000 0.929 71 E CB 0.242 29.934 29.700 -0.013 0.000 0.971 71 E HN 0.187 nan 8.360 nan 0.000 0.438 72 N N 1.048 119.759 118.700 0.018 0.000 2.550 72 N HA -0.068 4.679 4.740 0.012 0.000 0.186 72 N C -0.581 174.988 175.510 0.098 0.000 1.110 72 N CA 0.696 53.772 53.050 0.043 0.000 0.912 72 N CB 0.236 38.769 38.487 0.077 0.000 0.968 72 N HN 0.282 nan 8.380 nan 0.000 0.448 73 D N -0.717 119.737 120.400 0.090 0.000 2.891 73 D HA 0.143 4.790 4.640 0.012 0.000 0.224 73 D C 0.714 177.058 176.300 0.074 0.000 1.321 73 D CA -0.378 53.701 54.000 0.131 0.000 0.929 73 D CB 1.063 41.949 40.800 0.144 0.000 1.551 73 D HN -0.177 nan 8.370 nan 0.000 0.574 74 L N 1.902 123.172 121.223 0.079 0.000 2.046 74 L HA -0.134 4.214 4.340 0.012 0.000 0.208 74 L C 2.418 179.313 176.870 0.041 0.000 1.077 74 L CA 1.802 56.672 54.840 0.049 0.000 0.747 74 L CB -0.619 41.471 42.059 0.051 0.000 0.896 74 L HN 0.558 nan 8.230 nan 0.000 0.432 75 T N -2.005 112.582 114.554 0.055 0.000 2.946 75 T HA -0.178 4.179 4.350 0.012 0.000 0.271 75 T C 1.874 176.592 174.700 0.030 0.000 1.104 75 T CA 0.883 63.011 62.100 0.046 0.000 1.114 75 T CB -0.485 68.417 68.868 0.056 0.000 0.867 75 T HN 0.370 nan 8.240 nan 0.000 0.513 76 A N 1.174 124.004 122.820 0.017 0.000 2.076 76 A HA 0.209 4.536 4.320 0.012 0.000 0.220 76 A C 1.157 178.754 177.584 0.021 0.000 1.160 76 A CA 0.624 52.661 52.037 -0.000 0.000 0.653 76 A CB -0.774 18.207 19.000 -0.031 0.000 0.801 76 A HN 0.612 nan 8.150 nan 0.000 0.455 77 L N -0.683 120.548 121.223 0.013 0.000 2.397 77 L HA 0.186 4.533 4.340 0.012 0.000 0.271 77 L C 1.719 178.571 176.870 -0.030 0.000 1.148 77 L CA -0.168 54.670 54.840 -0.002 0.000 0.825 77 L CB 1.292 43.346 42.059 -0.008 0.000 1.117 77 L HN 0.266 nan 8.230 nan 0.000 0.456 78 S N 1.803 117.448 115.700 -0.092 0.000 2.325 78 S HA -0.011 4.467 4.470 0.012 0.000 0.214 78 S C 0.477 174.953 174.600 -0.206 0.000 1.031 78 S CA 0.421 58.506 58.200 -0.193 0.000 0.972 78 S CB -0.018 62.955 63.200 -0.378 0.000 0.908 78 S HN 0.407 nan 8.310 nan 0.000 0.453 79 Y N 2.033 122.272 120.300 -0.102 0.000 2.640 79 Y HA 0.377 4.934 4.550 0.011 0.000 0.355 79 Y C -0.107 175.492 175.900 -0.502 0.000 1.088 79 Y CA -0.429 57.516 58.100 -0.257 0.000 1.443 79 Y CB -0.184 38.139 38.460 -0.230 0.000 1.224 79 Y HN 0.012 nan 8.280 nan 0.000 0.516 80 L N 6.663 127.766 121.223 -0.200 0.000 2.297 80 L HA 0.544 4.891 4.340 0.012 0.000 0.277 80 L C -0.894 175.900 176.870 -0.127 0.000 1.040 80 L CA -0.299 54.440 54.840 -0.168 0.000 0.867 80 L CB -1.152 40.884 42.059 -0.039 0.000 1.244 80 L HN 0.896 nan 8.230 nan 0.000 0.433 81 H N -0.788 118.269 119.070 -0.022 0.000 3.014 81 H HA 0.395 4.958 4.556 0.012 0.000 0.337 81 H C 0.673 175.886 175.328 -0.191 0.000 1.320 81 H CA -0.432 55.562 56.048 -0.089 0.000 1.128 81 H CB 0.513 30.216 29.762 -0.099 0.000 1.862 81 H HN 0.254 nan 8.280 nan 0.000 0.536 82 E N 0.093 120.279 120.200 -0.023 0.000 2.068 82 E HA -0.178 4.179 4.350 0.012 0.000 0.207 82 E C -0.802 175.593 176.600 -0.342 0.000 1.032 82 E CA 2.485 58.803 56.400 -0.137 0.000 0.839 82 E CB -0.940 28.718 29.700 -0.069 0.000 0.758 82 E HN 0.611 nan 8.360 nan 0.000 0.457 83 P HA -0.162 nan 4.420 nan 0.000 0.216 83 P C 1.068 177.925 177.300 -0.740 0.000 1.150 83 P CA 1.961 64.321 63.100 -1.233 0.000 0.837 83 P CB -0.134 30.280 31.700 -2.143 0.000 0.786 84 A N 0.028 122.709 122.820 -0.231 0.000 1.877 84 A HA -0.139 4.188 4.320 0.012 0.000 0.216 84 A C 2.503 180.056 177.584 -0.051 0.000 1.186 84 A CA 1.966 53.982 52.037 -0.034 0.000 0.620 84 A CB -1.701 17.275 19.000 -0.040 0.000 0.822 84 A HN 0.062 nan 8.150 nan 0.000 0.443 85 V N -0.492 119.388 119.914 -0.058 0.000 2.407 85 V HA -0.210 3.917 4.120 0.012 0.000 0.248 85 V C 2.480 178.551 176.094 -0.038 0.000 1.055 85 V CA 1.969 64.248 62.300 -0.035 0.000 1.049 85 V CB -0.588 31.224 31.823 -0.018 0.000 0.662 85 V HN 0.576 nan 8.190 nan 0.000 0.455 86 L N -0.497 120.682 121.223 -0.074 0.000 2.095 86 L HA -0.076 4.271 4.340 0.012 0.000 0.204 86 L C 2.403 179.251 176.870 -0.036 0.000 1.080 86 L CA 2.138 56.980 54.840 0.002 0.000 0.759 86 L CB -0.859 41.199 42.059 -0.002 0.000 0.914 86 L HN 0.493 nan 8.230 nan 0.000 0.439 87 H N -0.452 118.470 119.070 -0.246 0.000 2.293 87 H HA -0.163 4.400 4.556 0.012 0.000 0.300 87 H C 2.174 177.435 175.328 -0.112 0.000 1.082 87 H CA 2.168 58.103 56.048 -0.189 0.000 1.308 87 H CB -0.274 29.380 29.762 -0.181 0.000 1.375 87 H HN 0.403 nan 8.280 nan 0.000 0.495 88 N N 0.257 118.858 118.700 -0.166 0.000 2.166 88 N HA -0.131 4.616 4.740 0.012 0.000 0.186 88 N C 1.895 177.291 175.510 -0.190 0.000 1.019 88 N CA 1.336 54.269 53.050 -0.194 0.000 0.856 88 N CB -0.053 38.403 38.487 -0.053 0.000 0.993 88 N HN 0.436 nan 8.380 nan 0.000 0.426 89 L N 0.660 121.790 121.223 -0.154 0.000 2.240 89 L HA -0.047 4.301 4.340 0.012 0.000 0.211 89 L C 2.612 179.307 176.870 -0.292 0.000 1.106 89 L CA 0.629 55.386 54.840 -0.139 0.000 0.793 89 L CB -0.252 41.783 42.059 -0.041 0.000 0.927 89 L HN 0.160 nan 8.230 nan 0.000 0.446 90 K N 0.569 120.646 120.400 -0.538 0.000 2.025 90 K HA -0.154 4.174 4.320 0.012 0.000 0.207 90 K C 2.110 178.497 176.600 -0.355 0.000 1.049 90 K CA 1.697 57.485 56.287 -0.832 0.000 0.933 90 K CB -0.029 31.988 32.500 -0.805 0.000 0.714 90 K HN 0.222 nan 8.250 nan 0.000 0.438 91 V N -0.662 119.055 119.914 -0.329 0.000 2.343 91 V HA -0.190 3.938 4.120 0.012 0.000 0.247 91 V C 2.078 178.103 176.094 -0.115 0.000 1.051 91 V CA 1.487 63.657 62.300 -0.216 0.000 1.036 91 V CB -0.693 30.964 31.823 -0.276 0.000 0.654 91 V HN 0.255 nan 8.190 nan 0.000 0.451 92 R N -0.886 119.558 120.500 -0.094 0.000 2.081 92 R HA -0.051 4.297 4.340 0.012 0.000 0.235 92 R C 2.162 178.506 176.300 0.073 0.000 1.131 92 R CA 2.053 58.142 56.100 -0.019 0.000 0.960 92 R CB -0.601 29.692 30.300 -0.010 0.000 0.856 92 R HN 0.587 nan 8.270 nan 0.000 0.436 93 F N 1.055 120.962 119.950 -0.072 0.000 2.084 93 F HA -0.128 4.406 4.527 0.012 0.000 0.296 93 F C 2.001 177.871 175.800 0.117 0.000 1.111 93 F CA 1.243 59.281 58.000 0.064 0.000 1.224 93 F CB -0.070 38.965 39.000 0.059 0.000 0.991 93 F HN -0.128 nan 8.300 nan 0.000 0.471 94 I N -0.058 120.520 120.570 0.013 0.000 2.400 94 I HA -0.126 4.051 4.170 0.012 0.000 0.248 94 I C 1.328 177.368 176.117 -0.129 0.000 1.109 94 I CA 1.127 62.374 61.300 -0.088 0.000 1.425 94 I CB -1.166 36.831 38.000 -0.005 0.000 1.094 94 I HN 0.070 nan 8.210 nan 0.000 0.425 95 D N -0.021 120.321 120.400 -0.096 0.000 2.349 95 D HA 0.091 4.739 4.640 0.012 0.000 0.214 95 D C 0.929 177.163 176.300 -0.110 0.000 1.063 95 D CA 0.403 54.346 54.000 -0.095 0.000 0.847 95 D CB 0.495 41.258 40.800 -0.063 0.000 0.933 95 D HN 0.155 nan 8.370 nan 0.000 0.513 96 S N -0.288 115.337 115.700 -0.126 0.000 3.067 96 S HA 0.084 4.562 4.470 0.012 0.000 0.253 96 S C 0.442 174.948 174.600 -0.157 0.000 0.942 96 S CA -0.533 57.595 58.200 -0.120 0.000 1.197 96 S CB 1.048 64.207 63.200 -0.069 0.000 1.143 96 S HN -0.149 nan 8.310 nan 0.000 0.638 97 K N 1.609 121.838 120.400 -0.285 0.000 2.948 97 K HA -0.163 4.164 4.320 0.012 0.000 0.253 97 K C -0.652 175.938 176.600 -0.017 0.000 0.970 97 K CA 0.513 56.548 56.287 -0.420 0.000 0.716 97 K CB -1.952 30.174 32.500 -0.624 0.000 1.249 97 K HN 0.567 nan 8.250 nan 0.000 0.483 98 L N 1.045 122.310 121.223 0.070 0.000 2.259 98 L HA 0.265 4.613 4.340 0.012 0.000 0.288 98 L C 1.898 178.868 176.870 0.167 0.000 1.051 98 L CA -0.326 54.567 54.840 0.088 0.000 0.824 98 L CB 0.476 42.557 42.059 0.038 0.000 1.206 98 L HN 0.221 nan 8.230 nan 0.000 0.429 99 I N -0.118 120.489 120.570 0.061 0.000 3.059 99 I HA 0.016 4.193 4.170 0.012 0.000 0.270 99 I C -0.154 175.747 176.117 -0.359 0.000 1.238 99 I CA 0.571 61.806 61.300 -0.109 0.000 1.478 99 I CB 0.180 37.992 38.000 -0.313 0.000 1.097 99 I HN 0.254 nan 8.210 nan 0.000 0.455 100 Y N 1.789 122.020 120.300 -0.115 0.000 2.360 100 Y HA 0.627 5.184 4.550 0.012 0.000 0.337 100 Y C -0.007 175.764 175.900 -0.215 0.000 1.039 100 Y CA -0.784 57.195 58.100 -0.202 0.000 1.109 100 Y CB 1.749 40.028 38.460 -0.303 0.000 1.201 100 Y HN -0.078 nan 8.280 nan 0.000 0.458 101 T N 2.186 116.704 114.554 -0.060 0.000 2.923 101 T HA 0.392 4.749 4.350 0.012 0.000 0.311 101 T C -1.582 173.038 174.700 -0.132 0.000 1.183 101 T CA -0.944 61.081 62.100 -0.124 0.000 1.020 101 T CB 0.871 69.718 68.868 -0.035 0.000 1.165 101 T HN 0.177 nan 8.240 nan 0.000 0.482 102 Y N 0.503 120.845 120.300 0.069 0.000 2.310 102 Y HA 0.523 5.080 4.550 0.012 0.000 0.326 102 Y C 0.663 176.605 175.900 0.070 0.000 1.151 102 Y CA -1.240 56.904 58.100 0.074 0.000 1.195 102 Y CB 1.049 39.550 38.460 0.068 0.000 1.210 102 Y HN 0.689 nan 8.280 nan 0.000 0.483 103 C N 4.397 123.859 119.300 0.269 0.000 2.357 103 C HA 0.651 5.118 4.460 0.012 0.000 0.300 103 C C 0.949 176.065 174.990 0.210 0.000 1.074 103 C CA 0.385 59.520 59.018 0.195 0.000 1.566 103 C CB -1.954 25.876 27.740 0.151 0.000 1.791 103 C HN 1.170 nan 8.230 nan 0.000 0.415 104 G N 3.112 112.015 108.800 0.171 0.000 2.591 104 G HA2 -0.255 3.712 3.960 0.012 0.000 0.298 104 G HA3 -0.255 3.712 3.960 0.012 0.000 0.298 104 G C 1.074 176.043 174.900 0.115 0.000 1.195 104 G CA 0.783 45.960 45.100 0.129 0.000 0.989 104 G HN 1.780 nan 8.290 nan 0.000 0.551 105 I N 0.923 121.593 120.570 0.166 0.000 3.444 105 I HA 0.577 4.755 4.170 0.012 0.000 0.287 105 I C 1.370 177.667 176.117 0.300 0.000 1.302 105 I CA 1.691 63.105 61.300 0.189 0.000 1.368 105 I CB -0.765 37.376 38.000 0.236 0.000 1.048 105 I HN 0.785 nan 8.210 nan 0.000 0.487 106 V N 1.016 121.131 119.914 0.335 0.000 2.532 106 V HA 0.610 4.737 4.120 0.012 0.000 0.295 106 V C -0.240 176.067 176.094 0.355 0.000 1.041 106 V CA -0.820 61.694 62.300 0.356 0.000 0.926 106 V CB 1.551 33.543 31.823 0.283 0.000 0.992 106 V HN 0.492 nan 8.190 nan 0.000 0.457 107 L N 6.090 127.499 121.223 0.310 0.000 2.298 107 L HA 0.608 4.955 4.340 0.012 0.000 0.284 107 L C -0.381 176.581 176.870 0.154 0.000 1.013 107 L CA 0.093 55.079 54.840 0.242 0.000 0.824 107 L CB 1.492 43.662 42.059 0.185 0.000 1.221 107 L HN 0.434 nan 8.230 nan 0.000 0.418 108 V N 4.814 124.792 119.914 0.108 0.000 2.465 108 V HA 0.768 4.895 4.120 0.012 0.000 0.279 108 V C 0.470 176.593 176.094 0.048 0.000 1.045 108 V CA -0.150 62.185 62.300 0.058 0.000 0.938 108 V CB 0.979 32.817 31.823 0.025 0.000 0.986 108 V HN 0.959 nan 8.190 nan 0.000 0.467 109 A N 6.580 129.403 122.820 0.004 0.000 2.340 109 A HA 0.783 5.111 4.320 0.012 0.000 0.297 109 A C -0.695 176.767 177.584 -0.203 0.000 1.195 109 A CA -0.468 51.517 52.037 -0.087 0.000 0.769 109 A CB 0.519 19.544 19.000 0.041 0.000 1.163 109 A HN 0.765 nan 8.150 nan 0.000 0.472 110 I N 2.598 122.972 120.570 -0.326 0.000 2.321 110 I HA 0.164 4.341 4.170 0.012 0.000 0.291 110 I C 0.183 176.064 176.117 -0.393 0.000 0.998 110 I CA -0.807 60.234 61.300 -0.431 0.000 1.227 110 I CB 1.371 38.910 38.000 -0.768 0.000 1.368 110 I HN 0.651 nan 8.210 nan 0.000 0.466 111 N N 9.716 128.205 118.700 -0.351 0.000 2.427 111 N HA 0.062 4.809 4.740 0.012 0.000 0.269 111 N C -1.529 173.777 175.510 -0.340 0.000 1.235 111 N CA -1.636 51.169 53.050 -0.409 0.000 0.934 111 N CB 0.998 39.130 38.487 -0.591 0.000 1.121 111 N HN 0.360 nan 8.380 nan 0.000 0.480 112 P HA -0.055 nan 4.420 nan 0.000 0.227 112 P C -0.366 176.744 177.300 -0.317 0.000 1.161 112 P CA 0.509 63.286 63.100 -0.538 0.000 0.788 112 P CB 0.048 31.359 31.700 -0.649 0.000 0.822 113 Y N -0.613 119.609 120.300 -0.129 0.000 4.079 113 Y HA -0.223 4.334 4.550 0.012 0.000 0.223 113 Y C 0.266 176.172 175.900 0.010 0.000 1.155 113 Y CA 1.125 59.207 58.100 -0.030 0.000 1.805 113 Y CB -2.542 35.926 38.460 0.013 0.000 1.571 113 Y HN 0.251 nan 8.280 nan 0.000 0.654 114 E N -0.006 120.252 120.200 0.097 0.000 2.347 114 E HA 0.330 4.687 4.350 0.012 0.000 0.285 114 E C -0.915 175.780 176.600 0.158 0.000 0.925 114 E CA -0.765 55.732 56.400 0.162 0.000 0.779 114 E CB 1.148 31.007 29.700 0.265 0.000 1.233 114 E HN 0.245 nan 8.360 nan 0.000 0.414 115 Q N 3.302 123.197 119.800 0.158 0.000 2.337 115 Q HA 0.288 4.635 4.340 0.012 0.000 0.270 115 Q C -0.357 175.746 176.000 0.172 0.000 1.002 115 Q CA 0.268 56.175 55.803 0.173 0.000 0.888 115 Q CB 0.979 29.812 28.738 0.158 0.000 1.222 115 Q HN 0.453 nan 8.270 nan 0.000 0.400 116 L N 3.843 125.175 121.223 0.181 0.000 2.354 116 L HA 0.443 4.790 4.340 0.012 0.000 0.269 116 L C -1.939 174.971 176.870 0.067 0.000 1.005 116 L CA -2.051 52.851 54.840 0.103 0.000 0.819 116 L CB 1.797 43.883 42.059 0.046 0.000 1.311 116 L HN 0.523 nan 8.230 nan 0.000 0.423 117 P HA 0.189 nan 4.420 nan 0.000 0.212 117 P C 0.121 177.407 177.300 -0.023 0.000 1.816 117 P CA 0.116 63.235 63.100 0.032 0.000 0.944 117 P CB -0.295 31.425 31.700 0.034 0.000 1.896 118 I N -5.290 115.184 120.570 -0.159 0.000 3.966 118 I HA 0.342 4.519 4.170 0.012 0.000 0.324 118 I C -0.141 175.780 176.117 -0.328 0.000 1.517 118 I CA -0.420 60.744 61.300 -0.226 0.000 1.117 118 I CB 0.122 37.943 38.000 -0.298 0.000 1.190 118 I HN -0.246 nan 8.210 nan 0.000 0.466 119 Y N 1.639 121.962 120.300 0.037 0.000 2.527 119 Y HA 0.573 5.130 4.550 0.012 0.000 0.247 119 Y C 1.578 177.619 175.900 0.236 0.000 1.138 119 Y CA -0.900 57.216 58.100 0.028 0.000 1.228 119 Y CB 0.355 38.566 38.460 -0.415 0.000 1.252 119 Y HN 0.192 nan 8.280 nan 0.000 0.531 120 G N 0.120 109.088 108.800 0.280 0.000 2.588 120 G HA2 0.361 4.328 3.960 0.012 0.000 0.278 120 G HA3 0.361 4.328 3.960 0.012 0.000 0.278 120 G C 1.048 176.039 174.900 0.153 0.000 1.307 120 G CA 0.432 45.654 45.100 0.202 0.000 1.016 120 G HN 0.256 nan 8.290 nan 0.000 0.503 121 E N -1.501 118.753 120.200 0.090 0.000 2.072 121 E HA -0.085 4.272 4.350 0.012 0.000 0.191 121 E C 2.244 178.857 176.600 0.022 0.000 0.985 121 E CA 2.191 58.611 56.400 0.033 0.000 0.801 121 E CB -1.582 28.131 29.700 0.021 0.000 0.750 121 E HN 0.774 nan 8.360 nan 0.000 0.452 122 D N 0.396 120.820 120.400 0.041 0.000 2.123 122 D HA -0.043 4.605 4.640 0.012 0.000 0.196 122 D C 2.065 178.393 176.300 0.048 0.000 0.992 122 D CA 1.681 55.701 54.000 0.033 0.000 0.833 122 D CB -0.509 40.312 40.800 0.035 0.000 0.954 122 D HN 0.468 nan 8.370 nan 0.000 0.455 123 I N 0.041 120.666 120.570 0.092 0.000 2.439 123 I HA -0.019 4.158 4.170 0.012 0.000 0.251 123 I C 2.574 178.795 176.117 0.175 0.000 1.139 123 I CA 0.495 61.891 61.300 0.160 0.000 1.438 123 I CB -0.097 38.032 38.000 0.216 0.000 1.085 123 I HN 0.247 nan 8.210 nan 0.000 0.427 124 I N 0.749 121.322 120.570 0.005 0.000 2.163 124 I HA -0.324 3.853 4.170 0.012 0.000 0.243 124 I C 2.261 178.383 176.117 0.008 0.000 1.085 124 I CA 1.363 62.559 61.300 -0.174 0.000 1.347 124 I CB -0.533 37.283 38.000 -0.306 0.000 1.044 124 I HN 0.317 nan 8.210 nan 0.000 0.408 125 N N 1.058 119.748 118.700 -0.016 0.000 2.104 125 N HA -0.163 4.584 4.740 0.012 0.000 0.190 125 N C 1.889 177.405 175.510 0.010 0.000 1.024 125 N CA 1.697 54.737 53.050 -0.017 0.000 0.853 125 N CB -0.357 38.115 38.487 -0.026 0.000 1.008 125 N HN 0.378 nan 8.380 nan 0.000 0.424 126 A N -0.089 122.738 122.820 0.012 0.000 1.972 126 A HA -0.132 4.195 4.320 0.012 0.000 0.219 126 A C 1.672 179.176 177.584 -0.134 0.000 1.169 126 A CA 1.064 53.059 52.037 -0.070 0.000 0.635 126 A CB -0.656 18.277 19.000 -0.112 0.000 0.810 126 A HN 0.349 nan 8.150 nan 0.000 0.446 127 Y N -0.342 119.958 120.300 0.001 0.000 2.490 127 Y HA 0.164 4.721 4.550 0.012 0.000 0.285 127 Y C 1.607 177.550 175.900 0.072 0.000 1.117 127 Y CA 0.592 58.700 58.100 0.013 0.000 1.262 127 Y CB 0.040 38.471 38.460 -0.049 0.000 1.043 127 Y HN 0.202 nan 8.280 nan 0.000 0.553 128 S N 0.223 116.046 115.700 0.206 0.000 2.546 128 S HA 0.275 4.752 4.470 0.012 0.000 0.290 128 S C 1.248 175.893 174.600 0.074 0.000 1.262 128 S CA 0.786 59.064 58.200 0.131 0.000 1.083 128 S CB -0.371 62.828 63.200 -0.001 0.000 0.859 128 S HN 0.804 nan 8.310 nan 0.000 0.495 129 G N 3.751 112.606 108.800 0.090 0.000 2.166 129 G HA2 -0.196 3.771 3.960 0.012 0.000 0.260 129 G HA3 -0.196 3.771 3.960 0.012 0.000 0.260 129 G C 0.078 175.008 174.900 0.049 0.000 0.986 129 G CA 0.295 45.433 45.100 0.064 0.000 0.683 129 G HN 0.676 nan 8.290 nan 0.000 0.527 130 Q N 0.193 120.026 119.800 0.054 0.000 2.199 130 Q HA 0.349 4.697 4.340 0.012 0.000 0.232 130 Q C 0.594 176.623 176.000 0.048 0.000 0.969 130 Q CA -0.603 55.217 55.803 0.028 0.000 0.925 130 Q CB 0.498 29.227 28.738 -0.015 0.000 1.198 130 Q HN 0.507 nan 8.270 nan 0.000 0.494 131 N N 0.865 119.584 118.700 0.032 0.000 2.530 131 N HA 0.082 4.829 4.740 0.012 0.000 0.277 131 N C 1.033 176.572 175.510 0.048 0.000 1.168 131 N CA -0.097 52.974 53.050 0.035 0.000 0.979 131 N CB 1.161 39.660 38.487 0.020 0.000 1.141 131 N HN 0.575 nan 8.380 nan 0.000 0.459 132 M N 1.648 121.272 119.600 0.041 0.000 2.082 132 M HA -0.111 4.376 4.480 0.012 0.000 0.258 132 M C 1.468 177.800 176.300 0.054 0.000 1.071 132 M CA 2.099 57.428 55.300 0.048 0.000 1.103 132 M CB -0.533 32.043 32.600 -0.039 0.000 1.307 132 M HN 0.651 nan 8.290 nan 0.000 0.409 133 G N -0.241 108.558 108.800 -0.001 0.000 3.234 133 G HA2 -0.031 3.937 3.960 0.012 0.000 0.221 133 G HA3 -0.031 3.937 3.960 0.012 0.000 0.221 133 G C -0.020 174.897 174.900 0.028 0.000 1.229 133 G CA 0.332 45.434 45.100 0.003 0.000 0.909 133 G HN 0.644 nan 8.290 nan 0.000 0.510 134 D N -0.200 120.222 120.400 0.036 0.000 2.556 134 D HA 0.166 4.813 4.640 0.012 0.000 0.237 134 D C 0.322 176.622 176.300 0.001 0.000 1.296 134 D CA 0.058 54.067 54.000 0.014 0.000 0.807 134 D CB 0.827 41.626 40.800 -0.002 0.000 1.084 134 D HN 0.160 nan 8.370 nan 0.000 0.510 135 M N 0.925 120.550 119.600 0.042 0.000 2.433 135 M HA 0.220 4.708 4.480 0.012 0.000 0.290 135 M C -0.879 175.515 176.300 0.157 0.000 1.173 135 M CA -0.595 54.706 55.300 0.001 0.000 0.905 135 M CB 2.537 35.067 32.600 -0.117 0.000 1.692 135 M HN -0.292 nan 8.290 nan 0.000 0.462 136 D N 4.659 125.134 120.400 0.126 0.000 2.525 136 D HA 0.116 4.763 4.640 0.012 0.000 0.235 136 D C -2.018 174.427 176.300 0.241 0.000 1.137 136 D CA -0.203 53.898 54.000 0.167 0.000 0.868 136 D CB 0.333 41.221 40.800 0.147 0.000 1.180 136 D HN 0.212 nan 8.370 nan 0.000 0.465 137 P HA -0.014 nan 4.420 nan 0.000 0.266 137 P C -0.262 176.920 177.300 -0.196 0.000 1.195 137 P CA 0.572 63.492 63.100 -0.300 0.000 0.768 137 P CB 0.803 31.956 31.700 -0.911 0.000 0.838 138 H N 1.503 120.260 119.070 -0.523 0.000 3.068 138 H HA 0.125 4.688 4.556 0.012 0.000 0.342 138 H C 0.545 175.253 175.328 -1.034 0.000 1.284 138 H CA -0.576 54.876 56.048 -0.993 0.000 1.181 138 H CB 1.872 31.089 29.762 -0.907 0.000 1.898 138 H HN 0.213 nan 8.280 nan 0.000 0.540 139 I N 2.471 122.319 120.570 -1.203 0.000 2.226 139 I HA -0.224 3.953 4.170 0.012 0.000 0.245 139 I C 1.583 177.535 176.117 -0.275 0.000 1.100 139 I CA 1.393 62.362 61.300 -0.551 0.000 1.374 139 I CB -0.356 37.445 38.000 -0.332 0.000 1.057 139 I HN 0.430 nan 8.210 nan 0.000 0.413 140 F N 1.322 121.061 119.950 -0.351 0.000 2.115 140 F HA -0.271 4.263 4.527 0.012 0.000 0.300 140 F C 2.620 177.902 175.800 -0.863 0.000 1.092 140 F CA 1.063 58.560 58.000 -0.839 0.000 1.245 140 F CB -1.877 36.421 39.000 -1.171 0.000 0.995 140 F HN 0.218 nan 8.300 nan 0.000 0.481 141 A N -0.305 122.259 122.820 -0.428 0.000 1.930 141 A HA -0.085 4.243 4.320 0.012 0.000 0.217 141 A C 2.437 179.951 177.584 -0.117 0.000 1.175 141 A CA 1.722 53.683 52.037 -0.127 0.000 0.627 141 A CB -1.082 17.992 19.000 0.123 0.000 0.815 141 A HN 0.186 nan 8.150 nan 0.000 0.443 142 V N -0.291 119.535 119.914 -0.148 0.000 2.453 142 V HA -0.162 3.965 4.120 0.012 0.000 0.247 142 V C 2.991 178.984 176.094 -0.168 0.000 1.048 142 V CA 1.575 63.785 62.300 -0.149 0.000 1.049 142 V CB -1.145 30.628 31.823 -0.083 0.000 0.672 142 V HN 0.601 nan 8.190 nan 0.000 0.457 143 A N 0.390 123.085 122.820 -0.207 0.000 1.865 143 A HA -0.277 4.050 4.320 0.012 0.000 0.217 143 A C 2.208 179.893 177.584 0.169 0.000 1.191 143 A CA 2.169 54.128 52.037 -0.130 0.000 0.623 143 A CB -0.601 18.072 19.000 -0.546 0.000 0.826 143 A HN 0.527 nan 8.150 nan 0.000 0.444 144 E N 0.116 120.274 120.200 -0.070 0.000 2.097 144 E HA -0.248 4.110 4.350 0.012 0.000 0.196 144 E C 1.879 178.586 176.600 0.178 0.000 1.000 144 E CA 1.964 58.480 56.400 0.194 0.000 0.804 144 E CB -0.326 29.433 29.700 0.098 0.000 0.740 144 E HN 0.672 nan 8.360 nan 0.000 0.454 145 E N -0.461 119.761 120.200 0.037 0.000 2.118 145 E HA -0.175 4.183 4.350 0.012 0.000 0.195 145 E C 1.811 178.440 176.600 0.048 0.000 0.992 145 E CA 1.493 57.887 56.400 -0.010 0.000 0.804 145 E CB -0.407 29.192 29.700 -0.168 0.000 0.741 145 E HN 0.344 nan 8.360 nan 0.000 0.458 146 A N -0.080 122.785 122.820 0.076 0.000 1.841 146 A HA -0.196 4.131 4.320 0.012 0.000 0.214 146 A C 2.145 179.833 177.584 0.174 0.000 1.195 146 A CA 1.563 53.765 52.037 0.274 0.000 0.611 146 A CB -1.283 17.976 19.000 0.432 0.000 0.835 146 A HN 0.535 nan 8.150 nan 0.000 0.443 147 Y N 0.789 121.140 120.300 0.085 0.000 2.228 147 Y HA -0.294 4.264 4.550 0.012 0.000 0.285 147 Y C 2.358 178.165 175.900 -0.155 0.000 1.178 147 Y CA 2.446 60.478 58.100 -0.113 0.000 1.202 147 Y CB -0.127 38.347 38.460 0.024 0.000 0.974 147 Y HN 0.438 nan 8.280 nan 0.000 0.527 148 K N -0.264 120.194 120.400 0.097 0.000 1.986 148 K HA -0.204 4.124 4.320 0.012 0.000 0.215 148 K C 2.062 178.619 176.600 -0.071 0.000 1.033 148 K CA 1.538 57.835 56.287 0.016 0.000 0.962 148 K CB -0.494 32.049 32.500 0.073 0.000 0.755 148 K HN 0.244 nan 8.250 nan 0.000 0.444 149 Q N 0.264 120.062 119.800 -0.004 0.000 2.340 149 Q HA -0.298 4.049 4.340 0.012 0.000 0.215 149 Q C 2.056 177.991 176.000 -0.108 0.000 0.998 149 Q CA 2.134 57.929 55.803 -0.014 0.000 0.921 149 Q CB -0.271 28.515 28.738 0.080 0.000 0.926 149 Q HN 0.508 nan 8.270 nan 0.000 0.426 150 M N -0.241 119.234 119.600 -0.207 0.000 2.126 150 M HA -0.250 4.238 4.480 0.012 0.000 0.259 150 M C 2.127 178.190 176.300 -0.395 0.000 1.073 150 M CA 2.136 57.220 55.300 -0.360 0.000 1.103 150 M CB -0.196 32.054 32.600 -0.584 0.000 1.284 150 M HN 0.247 nan 8.290 nan 0.000 0.420 151 A N -0.167 122.339 122.820 -0.523 0.000 1.855 151 A HA -0.177 4.151 4.320 0.012 0.000 0.215 151 A C 2.163 179.678 177.584 -0.116 0.000 1.191 151 A CA 1.667 53.501 52.037 -0.339 0.000 0.613 151 A CB -0.895 17.890 19.000 -0.358 0.000 0.829 151 A HN 0.577 nan 8.150 nan 0.000 0.442 152 R N -0.511 119.925 120.500 -0.106 0.000 2.371 152 R HA -0.170 4.178 4.340 0.012 0.000 0.226 152 R C -0.189 176.088 176.300 -0.038 0.000 1.132 152 R CA 1.684 57.757 56.100 -0.046 0.000 1.027 152 R CB -0.190 30.091 30.300 -0.032 0.000 0.848 152 R HN 0.629 nan 8.270 nan 0.000 0.479 153 D N -2.055 118.309 120.400 -0.060 0.000 2.497 153 D HA 0.072 4.720 4.640 0.012 0.000 0.256 153 D C -0.358 175.913 176.300 -0.049 0.000 1.273 153 D CA 0.694 54.666 54.000 -0.046 0.000 0.812 153 D CB 1.017 41.788 40.800 -0.049 0.000 1.190 153 D HN 0.191 nan 8.370 nan 0.000 0.524 154 E N 0.849 121.016 120.200 -0.055 0.000 2.269 154 E HA -0.300 4.057 4.350 0.012 0.000 0.223 154 E C 0.310 176.855 176.600 -0.092 0.000 1.244 154 E CA 1.339 57.717 56.400 -0.037 0.000 0.713 154 E CB -2.201 27.531 29.700 0.052 0.000 1.178 154 E HN 0.376 nan 8.360 nan 0.000 0.370 155 R N 0.345 120.749 120.500 -0.159 0.000 2.538 155 R HA 0.428 4.776 4.340 0.012 0.000 0.292 155 R C -0.660 175.489 176.300 -0.252 0.000 1.008 155 R CA -0.729 55.270 56.100 -0.168 0.000 0.896 155 R CB 0.936 31.169 30.300 -0.113 0.000 1.187 155 R HN 0.322 nan 8.270 nan 0.000 0.440 156 N N 2.821 121.309 118.700 -0.354 0.000 2.479 156 N HA 0.040 4.788 4.740 0.012 0.000 0.257 156 N C -0.777 174.583 175.510 -0.249 0.000 1.232 156 N CA 0.154 52.901 53.050 -0.505 0.000 0.920 156 N CB 0.773 38.545 38.487 -1.191 0.000 1.105 156 N HN 0.478 nan 8.380 nan 0.000 0.444 157 Q N 0.395 120.115 119.800 -0.133 0.000 2.312 157 Q HA 0.364 4.712 4.340 0.012 0.000 0.263 157 Q C -0.692 175.381 176.000 0.121 0.000 0.995 157 Q CA -0.440 55.360 55.803 -0.006 0.000 0.853 157 Q CB 1.840 30.619 28.738 0.069 0.000 1.300 157 Q HN 0.353 nan 8.270 nan 0.000 0.448 158 S N 2.255 117.999 115.700 0.074 0.000 2.474 158 S HA 0.486 4.963 4.470 0.012 0.000 0.321 158 S C 0.030 174.658 174.600 0.047 0.000 1.080 158 S CA -0.529 57.748 58.200 0.130 0.000 1.106 158 S CB 0.252 63.547 63.200 0.158 0.000 0.984 158 S HN 0.395 nan 8.310 nan 0.000 0.464 159 I N 4.731 125.375 120.570 0.123 0.000 2.308 159 I HA 0.257 4.434 4.170 0.012 0.000 0.293 159 I C -0.215 175.934 176.117 0.054 0.000 1.078 159 I CA -0.059 61.309 61.300 0.114 0.000 1.292 159 I CB 0.401 38.507 38.000 0.178 0.000 1.423 159 I HN 0.488 nan 8.210 nan 0.000 0.493 160 I N 7.691 128.254 120.570 -0.012 0.000 2.278 160 I HA 0.111 4.288 4.170 0.012 0.000 0.296 160 I C -0.216 175.961 176.117 0.100 0.000 1.121 160 I CA -0.360 60.967 61.300 0.045 0.000 1.267 160 I CB 0.464 38.495 38.000 0.051 0.000 1.447 160 I HN 0.233 nan 8.210 nan 0.000 0.509 161 V N 6.125 126.077 119.914 0.065 0.000 2.334 161 V HA 0.220 4.348 4.120 0.012 0.000 0.267 161 V C 0.529 176.643 176.094 0.033 0.000 1.040 161 V CA -0.245 62.088 62.300 0.056 0.000 0.866 161 V CB 0.760 32.599 31.823 0.026 0.000 1.019 161 V HN 0.830 nan 8.190 nan 0.000 0.468 162 S N 3.749 119.479 115.700 0.051 0.000 2.664 162 S HA 1.022 5.499 4.470 0.012 0.000 0.304 162 S C -0.120 174.496 174.600 0.026 0.000 1.099 162 S CA -0.008 58.209 58.200 0.029 0.000 1.003 162 S CB 2.319 65.541 63.200 0.037 0.000 1.092 162 S HN 1.655 nan 8.310 nan 0.000 0.525 163 G N 0.338 109.157 108.800 0.031 0.000 2.350 163 G HA2 0.305 4.272 3.960 0.012 0.000 0.305 163 G HA3 0.305 4.272 3.960 0.012 0.000 0.305 163 G C -1.063 173.860 174.900 0.039 0.000 1.479 163 G CA -0.470 44.646 45.100 0.027 0.000 0.949 163 G HN 1.081 nan 8.290 nan 0.000 0.651 164 E N 0.251 120.471 120.200 0.034 0.000 2.438 164 E HA 0.418 4.775 4.350 0.012 0.000 0.261 164 E C 0.567 177.192 176.600 0.043 0.000 1.103 164 E CA 0.166 56.594 56.400 0.046 0.000 0.959 164 E CB 0.387 30.107 29.700 0.033 0.000 0.958 164 E HN 0.440 nan 8.360 nan 0.000 0.447 165 S N 1.502 117.240 115.700 0.064 0.000 2.546 165 S HA 0.328 4.805 4.470 0.012 0.000 0.290 165 S C 0.925 175.551 174.600 0.043 0.000 1.290 165 S CA 0.318 58.554 58.200 0.060 0.000 1.069 165 S CB 0.639 63.891 63.200 0.087 0.000 0.846 165 S HN 0.930 nan 8.310 nan 0.000 0.495 166 G N 1.829 110.649 108.800 0.033 0.000 2.176 166 G HA2 -0.264 3.703 3.960 0.012 0.000 0.253 166 G HA3 -0.264 3.703 3.960 0.012 0.000 0.253 166 G C 0.819 175.716 174.900 -0.005 0.000 0.979 166 G CA 0.267 45.387 45.100 0.033 0.000 0.641 166 G HN 1.061 nan 8.290 nan 0.000 0.530 167 A N -0.109 122.694 122.820 -0.028 0.000 2.168 167 A HA 0.512 4.840 4.320 0.012 0.000 0.215 167 A C 2.568 180.083 177.584 -0.115 0.000 1.152 167 A CA 2.193 54.185 52.037 -0.075 0.000 0.716 167 A CB -0.422 18.545 19.000 -0.055 0.000 0.794 167 A HN 2.506 nan 8.150 nan 0.000 0.465 168 G N -0.980 107.767 108.800 -0.088 0.000 2.154 168 G HA2 -0.208 3.759 3.960 0.012 0.000 0.186 168 G HA3 -0.208 3.759 3.960 0.012 0.000 0.186 168 G C 0.787 175.653 174.900 -0.057 0.000 1.000 168 G CA 0.465 45.509 45.100 -0.094 0.000 0.664 168 G HN 0.449 nan 8.290 nan 0.000 0.513 169 K N -0.256 120.119 120.400 -0.041 0.000 2.089 169 K HA -0.137 4.191 4.320 0.012 0.000 0.210 169 K C 2.483 179.057 176.600 -0.043 0.000 1.048 169 K CA 1.944 58.212 56.287 -0.031 0.000 0.926 169 K CB -0.310 32.170 32.500 -0.032 0.000 0.714 169 K HN 0.358 nan 8.250 nan 0.000 0.448 170 T N 1.041 115.564 114.554 -0.052 0.000 2.737 170 T HA -0.090 4.268 4.350 0.012 0.000 0.265 170 T C 2.022 176.663 174.700 -0.098 0.000 1.038 170 T CA 1.030 63.092 62.100 -0.064 0.000 1.144 170 T CB -0.131 68.709 68.868 -0.047 0.000 0.866 170 T HN -0.040 nan 8.240 nan 0.000 0.434 171 V N 1.428 121.275 119.914 -0.111 0.000 2.407 171 V HA -0.174 3.954 4.120 0.012 0.000 0.248 171 V C 2.660 178.666 176.094 -0.147 0.000 1.055 171 V CA 1.783 63.973 62.300 -0.182 0.000 1.049 171 V CB -0.636 31.109 31.823 -0.130 0.000 0.662 171 V HN 0.447 nan 8.190 nan 0.000 0.455 172 S N -0.035 115.642 115.700 -0.038 0.000 2.368 172 S HA -0.165 4.312 4.470 0.012 0.000 0.225 172 S C 2.206 176.804 174.600 -0.004 0.000 1.030 172 S CA 1.379 59.599 58.200 0.032 0.000 0.999 172 S CB -0.457 62.770 63.200 0.045 0.000 0.844 172 S HN 0.673 nan 8.310 nan 0.000 0.459 173 A N 2.157 124.953 122.820 -0.039 0.000 1.858 173 A HA -0.177 4.150 4.320 0.012 0.000 0.216 173 A C 1.994 179.537 177.584 -0.069 0.000 1.190 173 A CA 1.978 53.992 52.037 -0.039 0.000 0.617 173 A CB -0.746 18.228 19.000 -0.043 0.000 0.827 173 A HN 0.499 nan 8.150 nan 0.000 0.443 174 K N -1.899 118.410 120.400 -0.151 0.000 2.189 174 K HA -0.254 4.073 4.320 0.012 0.000 0.207 174 K C 1.589 178.043 176.600 -0.243 0.000 1.046 174 K CA 2.191 58.333 56.287 -0.243 0.000 0.928 174 K CB -0.332 31.926 32.500 -0.402 0.000 0.720 174 K HN 0.559 nan 8.250 nan 0.000 0.458 175 Y N -0.481 119.773 120.300 -0.077 0.000 2.476 175 Y HA 0.205 4.762 4.550 0.012 0.000 0.283 175 Y C 2.274 178.221 175.900 0.078 0.000 1.109 175 Y CA 0.370 58.464 58.100 -0.010 0.000 1.246 175 Y CB -0.257 38.093 38.460 -0.182 0.000 1.068 175 Y HN 0.152 nan 8.280 nan 0.000 0.552 176 A N -0.164 122.708 122.820 0.086 0.000 1.930 176 A HA -0.180 4.148 4.320 0.012 0.000 0.217 176 A C 2.273 179.674 177.584 -0.304 0.000 1.175 176 A CA 1.472 53.416 52.037 -0.156 0.000 0.627 176 A CB -0.635 18.260 19.000 -0.175 0.000 0.815 176 A HN 0.375 nan 8.150 nan 0.000 0.443 177 M N -1.402 118.175 119.600 -0.038 0.000 2.126 177 M HA -0.195 4.293 4.480 0.012 0.000 0.259 177 M C 2.421 178.790 176.300 0.114 0.000 1.073 177 M CA 2.179 57.537 55.300 0.097 0.000 1.103 177 M CB -0.372 32.274 32.600 0.077 0.000 1.284 177 M HN 0.490 nan 8.290 nan 0.000 0.420 178 R N -0.776 119.794 120.500 0.117 0.000 2.165 178 R HA -0.283 4.064 4.340 0.012 0.000 0.254 178 R C 2.102 178.458 176.300 0.094 0.000 1.153 178 R CA 2.361 58.542 56.100 0.135 0.000 0.971 178 R CB -0.617 29.819 30.300 0.227 0.000 0.878 178 R HN 0.400 nan 8.270 nan 0.000 0.449 179 Y N 0.331 120.595 120.300 -0.060 0.000 2.034 179 Y HA -0.282 4.275 4.550 0.012 0.000 0.269 179 Y C 1.904 177.766 175.900 -0.064 0.000 1.125 179 Y CA 2.170 60.136 58.100 -0.223 0.000 1.097 179 Y CB -0.840 37.416 38.460 -0.341 0.000 0.978 179 Y HN -0.002 nan 8.280 nan 0.000 0.480 180 F N 0.133 120.156 119.950 0.122 0.000 2.167 180 F HA -0.351 4.183 4.527 0.012 0.000 0.301 180 F C 2.491 178.327 175.800 0.060 0.000 1.066 180 F CA 1.128 59.195 58.000 0.111 0.000 1.285 180 F CB -1.736 37.468 39.000 0.341 0.000 1.032 180 F HN 0.229 nan 8.300 nan 0.000 0.495 181 A N -0.864 122.079 122.820 0.205 0.000 1.874 181 A HA -0.099 4.229 4.320 0.012 0.000 0.214 181 A C 2.292 179.883 177.584 0.011 0.000 1.189 181 A CA 1.855 53.965 52.037 0.121 0.000 0.615 181 A CB -1.174 17.881 19.000 0.093 0.000 0.830 181 A HN 0.315 nan 8.150 nan 0.000 0.443 182 T N 0.039 114.544 114.554 -0.082 0.000 2.821 182 T HA -0.032 4.325 4.350 0.012 0.000 0.267 182 T C 1.144 175.700 174.700 -0.241 0.000 1.046 182 T CA 1.543 63.552 62.100 -0.152 0.000 1.139 182 T CB -0.412 68.346 68.868 -0.183 0.000 0.871 182 T HN 0.557 nan 8.240 nan 0.000 0.454 183 V N 1.035 120.709 119.914 -0.401 0.000 2.584 183 V HA 0.613 4.740 4.120 0.012 0.000 0.319 183 V C 0.779 176.607 176.094 -0.444 0.000 1.363 183 V CA 0.172 62.169 62.300 -0.505 0.000 1.518 183 V CB -0.484 30.817 31.823 -0.869 0.000 1.514 183 V HN 0.395 nan 8.190 nan 0.000 0.553 184 S N -0.836 114.762 115.700 -0.171 0.000 2.597 184 S HA 0.553 5.031 4.470 0.012 0.000 0.275 184 S C 1.314 175.958 174.600 0.072 0.000 1.040 184 S CA 0.799 59.004 58.200 0.008 0.000 1.187 184 S CB 0.948 64.251 63.200 0.171 0.000 0.988 184 S HN 1.654 nan 8.310 nan 0.000 0.490 185 G N 0.987 109.806 108.800 0.033 0.000 3.006 185 G HA2 0.112 4.080 3.960 0.012 0.000 0.195 185 G HA3 0.112 4.080 3.960 0.012 0.000 0.195 185 G C 0.128 175.051 174.900 0.038 0.000 1.034 185 G CA 0.104 45.229 45.100 0.043 0.000 0.807 185 G HN 1.552 nan 8.290 nan 0.000 0.469 186 S N -0.915 114.817 115.700 0.053 0.000 3.155 186 S HA 0.345 4.822 4.470 0.012 0.000 0.857 186 S C 0.037 174.668 174.600 0.052 0.000 1.046 186 S CA 0.541 58.770 58.200 0.048 0.000 1.228 186 S CB -1.130 62.084 63.200 0.024 0.000 0.867 186 S HN 2.292 nan 8.310 nan 0.000 0.250 187 A N 2.479 125.330 122.820 0.052 0.000 2.325 187 A HA 0.861 5.188 4.320 0.012 0.000 0.333 187 A C 1.018 178.619 177.584 0.029 0.000 1.155 187 A CA 0.094 52.156 52.037 0.042 0.000 0.814 187 A CB 1.547 20.574 19.000 0.045 0.000 1.206 187 A HN 0.841 nan 8.150 nan 0.000 0.482 188 S N 0.577 116.291 115.700 0.023 0.000 2.374 188 S HA 0.003 4.480 4.470 0.012 0.000 0.207 188 S C 2.286 176.894 174.600 0.014 0.000 1.042 188 S CA 1.673 59.883 58.200 0.017 0.000 1.034 188 S CB -0.287 62.922 63.200 0.014 0.000 1.018 188 S HN 1.073 nan 8.310 nan 0.000 0.419 189 E N 0.585 120.792 120.200 0.011 0.000 2.478 189 E HA 0.271 4.628 4.350 0.012 0.000 0.198 189 E C 1.726 178.329 176.600 0.006 0.000 1.046 189 E CA 1.157 57.562 56.400 0.007 0.000 0.870 189 E CB -0.875 28.828 29.700 0.005 0.000 0.818 189 E HN 0.575 nan 8.360 nan 0.000 0.527 190 A N 0.648 123.473 122.820 0.009 0.000 1.826 190 A HA 0.235 4.562 4.320 0.012 0.000 0.214 190 A C 2.225 179.813 177.584 0.005 0.000 1.212 190 A CA 2.054 54.095 52.037 0.006 0.000 0.605 190 A CB -1.208 17.798 19.000 0.011 0.000 0.861 190 A HN 1.664 nan 8.150 nan 0.000 0.447 191 N N -1.150 117.558 118.700 0.014 0.000 2.689 191 N HA -0.111 4.636 4.740 0.012 0.000 0.263 191 N C 0.943 176.458 175.510 0.009 0.000 0.987 191 N CA 0.788 53.847 53.050 0.016 0.000 0.782 191 N CB -2.243 36.252 38.487 0.014 0.000 0.903 191 N HN 0.741 nan 8.380 nan 0.000 0.547 192 V N -0.032 119.887 119.914 0.008 0.000 2.250 192 V HA -0.369 3.758 4.120 0.012 0.000 0.250 192 V C 2.365 178.453 176.094 -0.009 0.000 1.060 192 V CA 2.845 65.140 62.300 -0.008 0.000 1.030 192 V CB -0.591 31.223 31.823 -0.016 0.000 0.643 192 V HN 0.959 nan 8.190 nan 0.000 0.445 193 E N -0.123 120.081 120.200 0.007 0.000 2.170 193 E HA -0.408 3.950 4.350 0.012 0.000 0.229 193 E C 2.277 178.870 176.600 -0.011 0.000 1.074 193 E CA 2.978 59.381 56.400 0.004 0.000 0.930 193 E CB -0.220 29.491 29.700 0.020 0.000 0.806 193 E HN 0.756 nan 8.360 nan 0.000 0.478 194 E N 0.264 120.460 120.200 -0.007 0.000 2.085 194 E HA -0.251 4.106 4.350 0.012 0.000 0.194 194 E C 2.067 178.656 176.600 -0.018 0.000 0.994 194 E CA 2.615 59.008 56.400 -0.010 0.000 0.801 194 E CB -1.172 28.527 29.700 -0.002 0.000 0.743 194 E HN 0.561 nan 8.360 nan 0.000 0.453 195 K N 0.376 120.762 120.400 -0.024 0.000 2.002 195 K HA 0.077 4.404 4.320 0.012 0.000 0.209 195 K C 2.613 179.186 176.600 -0.046 0.000 1.048 195 K CA 1.375 57.641 56.287 -0.036 0.000 0.930 195 K CB -1.262 31.211 32.500 -0.046 0.000 0.714 195 K HN 0.350 nan 8.250 nan 0.000 0.438 196 V N 1.514 121.398 119.914 -0.050 0.000 2.324 196 V HA -0.267 3.860 4.120 0.012 0.000 0.250 196 V C 2.582 178.650 176.094 -0.043 0.000 1.060 196 V CA 2.070 64.337 62.300 -0.055 0.000 1.042 196 V CB -0.453 31.338 31.823 -0.053 0.000 0.650 196 V HN 0.525 nan 8.190 nan 0.000 0.450 197 L N -0.238 120.962 121.223 -0.037 0.000 2.291 197 L HA -0.041 4.307 4.340 0.012 0.000 0.214 197 L C 2.524 179.380 176.870 -0.023 0.000 1.120 197 L CA 1.078 55.897 54.840 -0.035 0.000 0.799 197 L CB -0.656 41.377 42.059 -0.042 0.000 0.925 197 L HN 0.349 nan 8.230 nan 0.000 0.446 198 A N -0.072 122.735 122.820 -0.022 0.000 2.067 198 A HA -0.136 4.192 4.320 0.012 0.000 0.217 198 A C 2.530 180.105 177.584 -0.014 0.000 1.156 198 A CA 1.290 53.319 52.037 -0.012 0.000 0.683 198 A CB -0.409 18.585 19.000 -0.011 0.000 0.808 198 A HN 0.457 nan 8.150 nan 0.000 0.455 199 S N 0.811 116.493 115.700 -0.029 0.000 2.382 199 S HA -0.250 4.227 4.470 0.012 0.000 0.228 199 S C 1.840 176.434 174.600 -0.011 0.000 1.027 199 S CA 1.420 59.597 58.200 -0.037 0.000 0.991 199 S CB -0.740 62.424 63.200 -0.060 0.000 0.823 199 S HN 0.555 nan 8.310 nan 0.000 0.469 200 N N 3.000 121.702 118.700 0.003 0.000 2.069 200 N HA -0.078 4.669 4.740 0.012 0.000 0.196 200 N C -0.927 174.616 175.510 0.055 0.000 1.024 200 N CA 2.148 55.216 53.050 0.031 0.000 0.869 200 N CB -1.668 36.830 38.487 0.018 0.000 1.035 200 N HN 0.410 nan 8.380 nan 0.000 0.434 201 P HA -0.056 nan 4.420 nan 0.000 0.218 201 P C 1.668 179.014 177.300 0.076 0.000 1.148 201 P CA 0.834 63.976 63.100 0.069 0.000 0.822 201 P CB 0.071 31.805 31.700 0.057 0.000 0.784 202 I N -1.643 118.950 120.570 0.038 0.000 2.090 202 I HA -0.240 3.937 4.170 0.012 0.000 0.236 202 I C 2.194 178.308 176.117 -0.005 0.000 1.064 202 I CA 1.450 62.752 61.300 0.003 0.000 1.324 202 I CB -0.574 37.395 38.000 -0.051 0.000 1.044 202 I HN -0.088 nan 8.210 nan 0.000 0.399 203 M N 0.145 119.741 119.600 -0.006 0.000 2.144 203 M HA -0.225 4.262 4.480 0.012 0.000 0.260 203 M C 2.052 178.462 176.300 0.182 0.000 1.067 203 M CA 1.653 56.974 55.300 0.036 0.000 1.095 203 M CB -1.359 31.328 32.600 0.146 0.000 1.365 203 M HN 0.292 nan 8.290 nan 0.000 0.406 204 E N -0.112 120.207 120.200 0.198 0.000 2.208 204 E HA -0.105 4.252 4.350 0.012 0.000 0.193 204 E C 2.076 178.865 176.600 0.314 0.000 0.988 204 E CA 1.420 57.983 56.400 0.272 0.000 0.828 204 E CB -0.045 29.799 29.700 0.239 0.000 0.763 204 E HN 0.624 nan 8.360 nan 0.000 0.478 205 S N 1.095 116.937 115.700 0.237 0.000 2.425 205 S HA -0.065 4.412 4.470 0.012 0.000 0.225 205 S C 2.114 176.828 174.600 0.189 0.000 1.024 205 S CA 0.583 58.938 58.200 0.258 0.000 0.951 205 S CB -0.424 62.888 63.200 0.186 0.000 0.796 205 S HN 0.407 nan 8.310 nan 0.000 0.498 206 I N -2.100 118.523 120.570 0.089 0.000 3.783 206 I HA 0.532 4.709 4.170 0.012 0.000 0.310 206 I C 1.818 177.906 176.117 -0.048 0.000 1.274 206 I CA 0.439 61.755 61.300 0.026 0.000 1.294 206 I CB -0.143 37.781 38.000 -0.127 0.000 1.051 206 I HN 0.314 nan 8.210 nan 0.000 0.435 207 G N 0.720 109.573 108.800 0.088 0.000 2.833 207 G HA2 0.230 4.197 3.960 0.012 0.000 0.214 207 G HA3 0.230 4.197 3.960 0.012 0.000 0.214 207 G C 0.026 175.251 174.900 0.542 0.000 1.075 207 G CA -0.168 45.006 45.100 0.123 0.000 0.799 207 G HN 0.196 nan 8.290 nan 0.000 0.541 208 N N 0.550 119.493 118.700 0.405 0.000 2.384 208 N HA 0.779 5.526 4.740 0.012 0.000 0.301 208 N C -0.499 174.899 175.510 -0.186 0.000 1.133 208 N CA -0.138 53.043 53.050 0.219 0.000 0.853 208 N CB 2.124 40.731 38.487 0.201 0.000 1.241 208 N HN 0.236 nan 8.380 nan 0.000 0.502 209 A N 0.188 122.877 122.820 -0.218 0.000 2.594 209 A HA 0.494 4.822 4.320 0.012 0.000 0.291 209 A C -0.922 176.622 177.584 -0.065 0.000 1.105 209 A CA -0.717 51.118 52.037 -0.336 0.000 0.694 209 A CB 1.432 20.265 19.000 -0.278 0.000 1.291 209 A HN 0.443 nan 8.150 nan 0.000 0.410 210 K N 1.014 121.423 120.400 0.016 0.000 2.249 210 K HA 0.503 4.830 4.320 0.012 0.000 0.280 210 K C -0.065 176.534 176.600 -0.002 0.000 1.033 210 K CA 0.484 56.799 56.287 0.045 0.000 0.946 210 K CB 0.653 33.158 32.500 0.009 0.000 1.005 210 K HN 0.951 nan 8.250 nan 0.000 0.469 211 T N -1.079 113.486 114.554 0.018 0.000 2.807 211 T HA 0.130 4.487 4.350 0.012 0.000 0.277 211 T C 1.386 176.061 174.700 -0.042 0.000 1.006 211 T CA -0.196 61.920 62.100 0.026 0.000 1.006 211 T CB 1.006 69.946 68.868 0.121 0.000 1.274 211 T HN 0.591 nan 8.240 nan 0.000 0.569 212 T N -1.210 113.278 114.554 -0.110 0.000 2.962 212 T HA 0.005 4.362 4.350 0.012 0.000 0.270 212 T C 1.288 175.819 174.700 -0.281 0.000 1.088 212 T CA 0.370 62.334 62.100 -0.227 0.000 1.127 212 T CB -0.229 68.442 68.868 -0.329 0.000 0.883 212 T HN 0.498 nan 8.240 nan 0.000 0.493 213 R N 0.617 120.950 120.500 -0.278 0.000 2.476 213 R HA 0.415 4.762 4.340 0.012 0.000 0.276 213 R C -0.069 176.191 176.300 -0.067 0.000 0.941 213 R CA -0.116 55.860 56.100 -0.207 0.000 1.088 213 R CB 0.079 30.226 30.300 -0.255 0.000 1.216 213 R HN 0.351 nan 8.270 nan 0.000 0.533 214 N N 0.369 119.057 118.700 -0.021 0.000 2.452 214 N HA 0.068 4.816 4.740 0.012 0.000 0.277 214 N C -0.734 174.799 175.510 0.038 0.000 1.078 214 N CA -0.136 52.926 53.050 0.022 0.000 0.947 214 N CB 2.036 40.563 38.487 0.067 0.000 1.655 214 N HN -0.285 nan 8.380 nan 0.000 0.490 215 D N 0.523 120.947 120.400 0.041 0.000 2.234 215 D HA -0.008 4.639 4.640 0.012 0.000 0.205 215 D C 0.145 176.528 176.300 0.139 0.000 0.962 215 D CA 1.157 55.191 54.000 0.057 0.000 0.855 215 D CB 0.258 41.074 40.800 0.027 0.000 0.951 215 D HN 0.452 nan 8.370 nan 0.000 0.500 216 N N -0.099 118.690 118.700 0.148 0.000 2.791 216 N HA 0.069 4.816 4.740 0.012 0.000 0.265 216 N C -1.673 173.944 175.510 0.179 0.000 1.580 216 N CA -0.161 53.032 53.050 0.239 0.000 0.809 216 N CB 0.635 39.255 38.487 0.220 0.000 1.178 216 N HN -0.278 nan 8.380 nan 0.000 0.499 217 S N 0.565 116.354 115.700 0.147 0.000 2.457 217 S HA 0.417 4.895 4.470 0.012 0.000 0.289 217 S C -0.272 174.430 174.600 0.170 0.000 1.163 217 S CA -0.457 57.827 58.200 0.140 0.000 1.078 217 S CB 0.295 63.575 63.200 0.133 0.000 0.987 217 S HN 0.380 nan 8.310 nan 0.000 0.482 218 S N 5.087 120.888 115.700 0.168 0.000 2.481 218 S HA 0.264 4.741 4.470 0.012 0.000 0.276 218 S C 0.402 175.182 174.600 0.299 0.000 1.247 218 S CA -0.695 57.624 58.200 0.199 0.000 1.053 218 S CB 0.303 63.478 63.200 -0.040 0.000 0.925 218 S HN 0.585 nan 8.310 nan 0.000 0.491 219 R N 2.706 123.484 120.500 0.463 0.000 2.893 219 R HA 0.323 4.670 4.340 0.012 0.000 0.317 219 R C -0.439 176.235 176.300 0.622 0.000 1.239 219 R CA -0.197 56.214 56.100 0.518 0.000 1.128 219 R CB -1.250 29.313 30.300 0.438 0.000 1.377 219 R HN 0.722 nan 8.270 nan 0.000 0.583 220 F N -4.072 116.010 119.950 0.220 0.000 2.741 220 F HA 0.671 5.206 4.527 0.012 0.000 0.311 220 F C -0.475 175.258 175.800 -0.113 0.000 1.149 220 F CA -1.647 56.401 58.000 0.081 0.000 0.930 220 F CB 0.797 39.845 39.000 0.080 0.000 1.312 220 F HN -0.078 nan 8.300 nan 0.000 0.450 221 G N 2.111 110.807 108.800 -0.173 0.000 2.320 221 G HA2 0.468 4.435 3.960 0.012 0.000 0.300 221 G HA3 0.468 4.435 3.960 0.012 0.000 0.300 221 G C -1.532 173.366 174.900 -0.004 0.000 1.126 221 G CA -0.751 44.188 45.100 -0.268 0.000 0.896 221 G HN 0.882 nan 8.290 nan 0.000 0.436 222 K N 1.499 121.775 120.400 -0.205 0.000 2.138 222 K HA 0.512 4.839 4.320 0.012 0.000 0.263 222 K C -1.651 175.055 176.600 0.177 0.000 0.965 222 K CA -0.900 55.452 56.287 0.109 0.000 0.868 222 K CB 1.094 33.596 32.500 0.002 0.000 1.083 222 K HN 0.449 nan 8.250 nan 0.000 0.443 223 Y N 6.070 126.428 120.300 0.096 0.000 2.445 223 Y HA 0.322 4.879 4.550 0.012 0.000 0.332 223 Y C -1.189 174.723 175.900 0.020 0.000 1.037 223 Y CA -1.092 57.038 58.100 0.050 0.000 1.296 223 Y CB 0.694 39.218 38.460 0.108 0.000 1.099 223 Y HN 0.428 nan 8.280 nan 0.000 0.496 224 I N 5.023 125.474 120.570 -0.198 0.000 2.337 224 I HA 0.194 4.372 4.170 0.012 0.000 0.291 224 I C 0.122 176.007 176.117 -0.386 0.000 1.046 224 I CA -0.252 60.923 61.300 -0.208 0.000 1.324 224 I CB 0.946 38.870 38.000 -0.127 0.000 1.409 224 I HN 0.614 nan 8.210 nan 0.000 0.494 225 E N 5.943 125.932 120.200 -0.351 0.000 2.229 225 E HA 0.352 4.709 4.350 0.012 0.000 0.283 225 E C -0.528 175.932 176.600 -0.234 0.000 1.030 225 E CA -0.598 55.570 56.400 -0.387 0.000 0.836 225 E CB 1.818 31.227 29.700 -0.484 0.000 1.068 225 E HN 0.344 nan 8.360 nan 0.000 0.401 226 I N 3.216 123.671 120.570 -0.192 0.000 2.297 226 I HA 0.181 4.358 4.170 0.012 0.000 0.291 226 I C 0.735 176.608 176.117 -0.407 0.000 1.033 226 I CA -0.074 61.055 61.300 -0.285 0.000 1.253 226 I CB 0.783 38.611 38.000 -0.288 0.000 1.396 226 I HN 0.500 nan 8.210 nan 0.000 0.476 227 G N 6.486 115.083 108.800 -0.339 0.000 2.390 227 G HA2 0.494 4.461 3.960 0.012 0.000 0.270 227 G HA3 0.494 4.461 3.960 0.012 0.000 0.270 227 G C -1.068 173.603 174.900 -0.380 0.000 1.211 227 G CA -0.107 44.861 45.100 -0.219 0.000 0.842 227 G HN 0.315 nan 8.290 nan 0.000 0.519 228 F N 0.543 120.551 119.950 0.097 0.000 2.540 228 F HA 0.330 4.864 4.527 0.012 0.000 0.317 228 F C 0.320 176.204 175.800 0.139 0.000 1.104 228 F CA -1.318 56.743 58.000 0.101 0.000 0.913 228 F CB 2.270 41.302 39.000 0.054 0.000 1.170 228 F HN 0.652 nan 8.300 nan 0.000 0.450 229 D N 0.746 121.359 120.400 0.354 0.000 2.440 229 D HA 0.369 5.016 4.640 0.012 0.000 0.269 229 D C 1.161 177.578 176.300 0.194 0.000 1.249 229 D CA -0.150 53.986 54.000 0.226 0.000 1.055 229 D CB 0.381 41.260 40.800 0.131 0.000 1.104 229 D HN 0.504 nan 8.370 nan 0.000 0.561 230 K N -1.293 119.138 120.400 0.051 0.000 2.211 230 K HA 0.065 4.393 4.320 0.012 0.000 0.203 230 K C 2.219 178.599 176.600 -0.367 0.000 1.050 230 K CA 1.887 58.100 56.287 -0.123 0.000 0.945 230 K CB -1.274 31.113 32.500 -0.188 0.000 0.732 230 K HN 0.607 nan 8.250 nan 0.000 0.451 231 R N -0.123 120.239 120.500 -0.231 0.000 2.568 231 R HA 0.375 4.723 4.340 0.012 0.000 0.288 231 R C -0.074 176.166 176.300 -0.100 0.000 1.077 231 R CA -0.149 55.815 56.100 -0.226 0.000 1.102 231 R CB -1.497 28.755 30.300 -0.080 0.000 1.278 231 R HN 0.649 nan 8.270 nan 0.000 0.560 232 Y N -0.581 119.731 120.300 0.019 0.000 2.961 232 Y HA -0.259 4.298 4.550 0.012 0.000 0.184 232 Y C 0.521 176.449 175.900 0.046 0.000 1.515 232 Y CA 0.585 58.626 58.100 -0.098 0.000 0.883 232 Y CB -1.387 36.885 38.460 -0.313 0.000 1.412 232 Y HN 0.558 nan 8.280 nan 0.000 0.362 233 R N 0.885 121.612 120.500 0.378 0.000 2.626 233 R HA 0.817 5.164 4.340 0.012 0.000 0.274 233 R C -0.246 176.373 176.300 0.530 0.000 1.031 233 R CA -0.318 56.014 56.100 0.386 0.000 0.898 233 R CB 1.438 31.866 30.300 0.213 0.000 1.222 233 R HN 0.299 nan 8.270 nan 0.000 0.455 234 I N 5.254 126.091 120.570 0.444 0.000 2.581 234 I HA 0.132 4.309 4.170 0.012 0.000 0.285 234 I C 1.216 177.397 176.117 0.107 0.000 1.129 234 I CA 0.472 61.901 61.300 0.216 0.000 1.397 234 I CB -0.869 37.238 38.000 0.178 0.000 1.399 234 I HN 0.739 nan 8.210 nan 0.000 0.537 235 I N 2.742 123.333 120.570 0.035 0.000 3.570 235 I HA 0.736 4.914 4.170 0.012 0.000 0.270 235 I C 0.859 176.975 176.117 -0.001 0.000 1.162 235 I CA 0.439 61.759 61.300 0.034 0.000 1.413 235 I CB 0.490 38.525 38.000 0.057 0.000 1.437 235 I HN 0.728 nan 8.210 nan 0.000 0.457 236 G N 0.704 109.480 108.800 -0.039 0.000 2.663 236 G HA2 0.758 4.726 3.960 0.012 0.000 0.299 236 G HA3 0.758 4.726 3.960 0.012 0.000 0.299 236 G C -1.943 172.903 174.900 -0.090 0.000 1.372 236 G CA -0.132 44.942 45.100 -0.043 0.000 0.781 236 G HN 0.504 nan 8.290 nan 0.000 0.491 237 A N -0.712 122.054 122.820 -0.090 0.000 2.437 237 A HA 0.869 5.196 4.320 0.012 0.000 0.292 237 A C -0.855 176.659 177.584 -0.116 0.000 1.173 237 A CA -0.711 51.254 52.037 -0.120 0.000 0.785 237 A CB 2.087 21.012 19.000 -0.125 0.000 1.351 237 A HN 1.149 nan 8.150 nan 0.000 0.431 238 N N 0.072 118.696 118.700 -0.126 0.000 2.629 238 N HA 0.236 4.983 4.740 0.012 0.000 0.277 238 N C -1.077 174.381 175.510 -0.087 0.000 1.188 238 N CA -0.142 52.853 53.050 -0.092 0.000 0.835 238 N CB 0.786 39.271 38.487 -0.003 0.000 1.420 238 N HN 0.722 nan 8.380 nan 0.000 0.542 239 M N 2.881 122.425 119.600 -0.094 0.000 2.238 239 M HA 0.259 4.746 4.480 0.012 0.000 0.350 239 M C -0.468 175.840 176.300 0.013 0.000 1.321 239 M CA 0.248 55.526 55.300 -0.036 0.000 1.097 239 M CB 0.278 32.838 32.600 -0.067 0.000 1.713 239 M HN 0.350 nan 8.290 nan 0.000 0.455 240 R N 3.132 123.708 120.500 0.128 0.000 2.439 240 R HA 0.384 4.731 4.340 0.012 0.000 0.310 240 R C -0.466 175.924 176.300 0.151 0.000 0.955 240 R CA -0.604 55.557 56.100 0.101 0.000 0.853 240 R CB 1.754 32.210 30.300 0.259 0.000 1.171 240 R HN 0.733 nan 8.270 nan 0.000 0.449 241 T N -0.372 114.168 114.554 -0.024 0.000 2.934 241 T HA 0.630 4.988 4.350 0.012 0.000 0.283 241 T C -0.415 174.194 174.700 -0.151 0.000 1.005 241 T CA -0.394 61.809 62.100 0.173 0.000 1.041 241 T CB 0.973 70.018 68.868 0.294 0.000 1.042 241 T HN 0.491 nan 8.240 nan 0.000 0.505 242 Y N -0.548 119.852 120.300 0.167 0.000 2.705 242 Y HA 0.465 5.022 4.550 0.012 0.000 0.332 242 Y C 0.231 176.152 175.900 0.034 0.000 1.221 242 Y CA -1.824 56.287 58.100 0.019 0.000 1.059 242 Y CB 1.288 39.698 38.460 -0.085 0.000 1.298 242 Y HN 0.668 nan 8.280 nan 0.000 0.459 243 L N 0.903 122.178 121.223 0.087 0.000 3.742 243 L HA -0.244 4.103 4.340 0.012 0.000 0.431 243 L C -0.621 176.455 176.870 0.344 0.000 1.220 243 L CA 0.099 54.974 54.840 0.057 0.000 0.863 243 L CB -1.403 40.671 42.059 0.024 0.000 1.751 243 L HN 0.378 nan 8.230 nan 0.000 0.922 244 L N 0.984 122.334 121.223 0.211 0.000 2.416 244 L HA 0.169 4.516 4.340 0.012 0.000 0.272 244 L C 1.166 178.188 176.870 0.253 0.000 1.161 244 L CA 0.486 55.414 54.840 0.148 0.000 0.845 244 L CB 0.673 42.597 42.059 -0.225 0.000 1.119 244 L HN 0.073 nan 8.230 nan 0.000 0.464 245 E N 4.307 124.693 120.200 0.309 0.000 1.842 245 E HA -0.022 4.336 4.350 0.012 0.000 0.278 245 E C 0.608 177.367 176.600 0.265 0.000 1.171 245 E CA 0.047 56.613 56.400 0.277 0.000 1.127 245 E CB 0.311 30.164 29.700 0.254 0.000 1.100 245 E HN 0.594 nan 8.360 nan 0.000 0.456 246 K N 0.423 120.941 120.400 0.196 0.000 2.057 246 K HA -0.150 4.177 4.320 0.012 0.000 0.207 246 K C 2.152 178.811 176.600 0.098 0.000 1.049 246 K CA 1.454 57.833 56.287 0.153 0.000 0.931 246 K CB 0.098 32.675 32.500 0.128 0.000 0.714 246 K HN 0.304 nan 8.250 nan 0.000 0.440 247 S N 1.174 116.925 115.700 0.085 0.000 2.392 247 S HA -0.273 4.204 4.470 0.012 0.000 0.232 247 S C 1.890 176.506 174.600 0.026 0.000 1.041 247 S CA 1.512 59.730 58.200 0.029 0.000 1.026 247 S CB -0.478 62.740 63.200 0.029 0.000 0.845 247 S HN 0.328 nan 8.310 nan 0.000 0.465 248 R N 0.924 121.443 120.500 0.030 0.000 2.293 248 R HA 0.011 4.358 4.340 0.012 0.000 0.219 248 R C 1.565 177.781 176.300 -0.140 0.000 1.091 248 R CA 0.844 56.905 56.100 -0.064 0.000 1.004 248 R CB -0.381 29.764 30.300 -0.259 0.000 0.865 248 R HN 0.422 nan 8.270 nan 0.000 0.469 249 V N -0.035 119.807 119.914 -0.120 0.000 2.719 249 V HA -0.130 3.997 4.120 0.012 0.000 0.252 249 V C 1.847 177.616 176.094 -0.540 0.000 1.065 249 V CA 1.527 63.676 62.300 -0.252 0.000 1.086 249 V CB 0.731 32.411 31.823 -0.237 0.000 0.700 249 V HN 0.466 nan 8.190 nan 0.000 0.467 250 V N -4.662 114.949 119.914 -0.506 0.000 3.502 250 V HA 0.463 4.590 4.120 0.012 0.000 0.288 250 V C 0.057 175.982 176.094 -0.282 0.000 1.461 250 V CA -0.191 61.655 62.300 -0.757 0.000 1.029 250 V CB 0.325 31.696 31.823 -0.754 0.000 0.843 250 V HN 0.251 nan 8.190 nan 0.000 0.438 251 F N 1.633 121.419 119.950 -0.273 0.000 2.540 251 F HA 0.863 5.397 4.527 0.012 0.000 0.317 251 F C -0.780 174.940 175.800 -0.132 0.000 1.104 251 F CA -0.517 57.383 58.000 -0.167 0.000 0.913 251 F CB 2.167 41.093 39.000 -0.123 0.000 1.170 251 F HN 0.071 nan 8.300 nan 0.000 0.450 252 Q N 3.884 123.016 119.800 -1.114 0.000 2.397 252 Q HA 0.794 5.141 4.340 0.012 0.000 0.275 252 Q C -1.137 174.120 176.000 -1.238 0.000 1.090 252 Q CA -0.887 54.409 55.803 -0.846 0.000 0.809 252 Q CB 2.299 30.824 28.738 -0.356 0.000 1.362 252 Q HN 0.858 nan 8.270 nan 0.000 0.431 253 A N 0.715 123.228 122.820 -0.513 0.000 2.261 253 A HA 0.635 4.963 4.320 0.012 0.000 0.323 253 A C -0.559 176.958 177.584 -0.111 0.000 1.107 253 A CA -0.562 51.365 52.037 -0.182 0.000 0.883 253 A CB 0.656 19.768 19.000 0.187 0.000 1.251 253 A HN 0.710 nan 8.150 nan 0.000 0.502 254 E N 0.633 120.805 120.200 -0.046 0.000 2.529 254 E HA 0.091 4.448 4.350 0.012 0.000 0.259 254 E C -0.043 176.528 176.600 -0.048 0.000 0.966 254 E CA 1.120 57.494 56.400 -0.043 0.000 0.937 254 E CB -0.097 29.592 29.700 -0.019 0.000 0.923 254 E HN 0.528 nan 8.360 nan 0.000 0.468 255 E N 1.649 121.817 120.200 -0.052 0.000 3.181 255 E HA -0.219 4.139 4.350 0.012 0.000 0.293 255 E C -0.938 175.624 176.600 -0.063 0.000 0.936 255 E CA 1.074 57.441 56.400 -0.056 0.000 0.975 255 E CB -1.083 28.581 29.700 -0.060 0.000 1.496 255 E HN 0.701 nan 8.360 nan 0.000 0.429 256 E N 0.276 120.437 120.200 -0.066 0.000 2.222 256 E HA 0.445 4.802 4.350 0.012 0.000 0.267 256 E C 0.124 176.678 176.600 -0.078 0.000 0.884 256 E CA -0.694 55.667 56.400 -0.066 0.000 0.764 256 E CB 1.797 31.470 29.700 -0.046 0.000 1.169 256 E HN 0.044 nan 8.360 nan 0.000 0.413 257 R N 1.403 121.846 120.500 -0.096 0.000 2.607 257 R HA 0.323 4.671 4.340 0.012 0.000 0.261 257 R C 0.398 176.710 176.300 0.020 0.000 1.051 257 R CA -0.940 55.116 56.100 -0.074 0.000 1.110 257 R CB 0.636 30.662 30.300 -0.456 0.000 1.158 257 R HN 0.400 nan 8.270 nan 0.000 0.543 258 N N 0.379 119.240 118.700 0.270 0.000 2.317 258 N HA -0.021 4.726 4.740 0.012 0.000 0.245 258 N C -0.636 175.045 175.510 0.284 0.000 1.294 258 N CA 0.110 53.279 53.050 0.199 0.000 0.924 258 N CB 0.256 38.901 38.487 0.263 0.000 1.186 258 N HN 0.232 nan 8.380 nan 0.000 0.495 259 Y N 1.482 121.969 120.300 0.312 0.000 2.805 259 Y HA -0.095 4.463 4.550 0.012 0.000 0.337 259 Y C 2.052 178.120 175.900 0.280 0.000 1.252 259 Y CA 0.320 58.515 58.100 0.158 0.000 1.515 259 Y CB 0.163 38.682 38.460 0.098 0.000 1.305 259 Y HN 0.530 nan 8.280 nan 0.000 0.600 260 H N 1.804 121.110 119.070 0.394 0.000 2.265 260 H HA -0.236 4.327 4.556 0.012 0.000 0.293 260 H C 2.303 177.821 175.328 0.317 0.000 1.089 260 H CA 2.235 58.479 56.048 0.327 0.000 1.244 260 H CB -0.465 29.429 29.762 0.221 0.000 1.355 260 H HN 0.776 nan 8.280 nan 0.000 0.485 261 I N 0.793 121.541 120.570 0.296 0.000 2.227 261 I HA -0.330 3.848 4.170 0.012 0.000 0.250 261 I C 1.954 178.112 176.117 0.067 0.000 1.087 261 I CA 1.229 62.604 61.300 0.125 0.000 1.352 261 I CB -0.538 37.459 38.000 -0.004 0.000 1.043 261 I HN -0.009 nan 8.210 nan 0.000 0.425 262 F N -0.529 119.542 119.950 0.201 0.000 2.126 262 F HA -0.230 4.304 4.527 0.012 0.000 0.299 262 F C 2.204 177.928 175.800 -0.128 0.000 1.096 262 F CA 1.728 59.706 58.000 -0.038 0.000 1.255 262 F CB -1.343 37.535 39.000 -0.203 0.000 0.997 262 F HN 0.136 nan 8.300 nan 0.000 0.479 263 Y N -0.363 120.105 120.300 0.279 0.000 2.337 263 Y HA -0.083 4.474 4.550 0.012 0.000 0.293 263 Y C 2.130 178.108 175.900 0.130 0.000 1.123 263 Y CA 0.687 58.903 58.100 0.193 0.000 1.201 263 Y CB -0.806 37.767 38.460 0.187 0.000 1.011 263 Y HN 0.097 nan 8.280 nan 0.000 0.545 264 Q N -0.389 119.565 119.800 0.258 0.000 2.515 264 Q HA -0.080 4.267 4.340 0.012 0.000 0.212 264 Q C 1.495 177.523 176.000 0.048 0.000 0.970 264 Q CA 0.646 56.537 55.803 0.147 0.000 0.941 264 Q CB 0.066 28.894 28.738 0.151 0.000 0.998 264 Q HN 0.451 nan 8.270 nan 0.000 0.518 265 L N -1.605 119.631 121.223 0.023 0.000 2.445 265 L HA 0.058 4.405 4.340 0.012 0.000 0.207 265 L C 1.904 178.749 176.870 -0.042 0.000 1.053 265 L CA 0.856 55.625 54.840 -0.117 0.000 0.841 265 L CB -0.156 41.840 42.059 -0.104 0.000 1.074 265 L HN 0.131 nan 8.230 nan 0.000 0.479 266 C N -0.063 119.260 119.300 0.038 0.000 2.432 266 C HA -0.058 4.409 4.460 0.012 0.000 0.277 266 C C 2.926 177.973 174.990 0.096 0.000 1.249 266 C CA 0.904 59.978 59.018 0.093 0.000 1.725 266 C CB -1.191 26.623 27.740 0.123 0.000 2.028 266 C HN 0.648 nan 8.230 nan 0.000 0.477 267 A N -0.346 122.537 122.820 0.106 0.000 2.121 267 A HA -0.073 4.254 4.320 0.012 0.000 0.218 267 A C 1.887 179.523 177.584 0.088 0.000 1.154 267 A CA 1.632 53.728 52.037 0.099 0.000 0.679 267 A CB -0.343 18.723 19.000 0.110 0.000 0.795 267 A HN 0.550 nan 8.150 nan 0.000 0.458 268 S N -0.545 115.208 115.700 0.088 0.000 2.552 268 S HA 0.479 4.956 4.470 0.012 0.000 0.246 268 S C 1.354 176.069 174.600 0.192 0.000 1.019 268 S CA 0.240 58.523 58.200 0.138 0.000 1.045 268 S CB 0.394 63.697 63.200 0.173 0.000 0.784 268 S HN 0.679 nan 8.310 nan 0.000 0.453 269 A N 1.462 124.358 122.820 0.127 0.000 1.903 269 A HA 0.413 4.740 4.320 0.012 0.000 0.213 269 A C 2.002 179.662 177.584 0.127 0.000 1.185 269 A CA 0.901 53.017 52.037 0.131 0.000 0.628 269 A CB -0.570 18.491 19.000 0.101 0.000 0.830 269 A HN 0.541 nan 8.150 nan 0.000 0.446 270 A N -0.526 122.346 122.820 0.087 0.000 2.252 270 A HA 0.433 4.760 4.320 0.012 0.000 0.207 270 A C 0.704 178.320 177.584 0.054 0.000 1.194 270 A CA -0.154 51.919 52.037 0.060 0.000 0.809 270 A CB -0.573 18.449 19.000 0.037 0.000 0.814 270 A HN 0.434 nan 8.150 nan 0.000 0.482 271 L N -0.177 121.092 121.223 0.075 0.000 2.397 271 L HA 0.155 4.502 4.340 0.012 0.000 0.271 271 L C -1.250 175.616 176.870 -0.007 0.000 1.148 271 L CA -1.800 53.049 54.840 0.015 0.000 0.825 271 L CB 0.954 42.999 42.059 -0.024 0.000 1.117 271 L HN 0.098 nan 8.230 nan 0.000 0.456 272 P HA -0.244 nan 4.420 nan 0.000 0.211 272 P C 1.206 178.468 177.300 -0.063 0.000 1.181 272 P CA 1.200 64.273 63.100 -0.046 0.000 0.929 272 P CB -0.035 31.630 31.700 -0.059 0.000 0.789 273 E N -0.570 119.525 120.200 -0.176 0.000 2.273 273 E HA -0.195 4.162 4.350 0.012 0.000 0.198 273 E C 0.359 176.916 176.600 -0.071 0.000 1.002 273 E CA 1.296 57.573 56.400 -0.206 0.000 0.828 273 E CB -0.975 28.489 29.700 -0.392 0.000 0.747 273 E HN 0.263 nan 8.360 nan 0.000 0.491 274 F N 0.946 120.902 119.950 0.010 0.000 2.975 274 F HA 0.386 4.921 4.527 0.012 0.000 0.311 274 F C 1.520 177.345 175.800 0.042 0.000 1.239 274 F CA -0.899 57.112 58.000 0.018 0.000 1.282 274 F CB 0.392 39.374 39.000 -0.030 0.000 1.071 274 F HN -0.076 nan 8.300 nan 0.000 0.516 275 K N -0.253 120.267 120.400 0.200 0.000 2.313 275 K HA -0.032 4.295 4.320 0.012 0.000 0.197 275 K C 1.935 178.618 176.600 0.139 0.000 1.061 275 K CA 1.083 57.455 56.287 0.142 0.000 0.980 275 K CB 0.316 32.868 32.500 0.087 0.000 0.888 275 K HN 0.340 nan 8.250 nan 0.000 0.502 276 T N 0.631 115.270 114.554 0.142 0.000 2.803 276 T HA -0.158 4.199 4.350 0.012 0.000 0.269 276 T C 1.779 176.576 174.700 0.162 0.000 1.052 276 T CA 0.960 63.140 62.100 0.134 0.000 1.136 276 T CB -0.293 68.654 68.868 0.131 0.000 0.864 276 T HN 0.014 nan 8.240 nan 0.000 0.467 277 L N 0.450 121.795 121.223 0.204 0.000 2.191 277 L HA 0.167 4.514 4.340 0.012 0.000 0.212 277 L C 1.217 178.270 176.870 0.304 0.000 1.103 277 L CA 0.936 55.913 54.840 0.228 0.000 0.769 277 L CB -0.981 41.182 42.059 0.174 0.000 0.908 277 L HN 0.310 nan 8.230 nan 0.000 0.438 278 R N -0.018 120.636 120.500 0.256 0.000 2.873 278 R HA -0.162 4.185 4.340 0.012 0.000 0.281 278 R C -1.278 175.289 176.300 0.445 0.000 0.933 278 R CA 0.143 56.408 56.100 0.274 0.000 0.712 278 R CB -1.903 28.515 30.300 0.198 0.000 1.780 278 R HN 0.182 nan 8.270 nan 0.000 0.488 279 L N 0.502 121.904 121.223 0.297 0.000 2.362 279 L HA 0.615 4.962 4.340 0.012 0.000 0.275 279 L C 1.318 178.255 176.870 0.111 0.000 0.998 279 L CA -0.557 54.484 54.840 0.335 0.000 0.820 279 L CB 2.052 44.280 42.059 0.281 0.000 1.270 279 L HN 0.381 nan 8.230 nan 0.000 0.415 280 G N 1.178 109.935 108.800 -0.072 0.000 2.531 280 G HA2 0.197 4.164 3.960 0.012 0.000 0.253 280 G HA3 0.197 4.164 3.960 0.012 0.000 0.253 280 G C -0.100 174.781 174.900 -0.032 0.000 1.439 280 G CA -0.528 44.423 45.100 -0.248 0.000 1.056 280 G HN 0.681 nan 8.290 nan 0.000 0.555 281 N N -1.019 117.650 118.700 -0.052 0.000 2.366 281 N HA 0.353 5.100 4.740 0.012 0.000 0.277 281 N C 1.070 176.650 175.510 0.118 0.000 1.275 281 N CA 0.140 53.221 53.050 0.052 0.000 0.964 281 N CB 0.710 39.217 38.487 0.034 0.000 1.167 281 N HN 0.455 nan 8.380 nan 0.000 0.568 282 A N -0.585 122.324 122.820 0.148 0.000 2.067 282 A HA -0.063 4.264 4.320 0.012 0.000 0.217 282 A C 1.304 178.982 177.584 0.156 0.000 1.156 282 A CA 0.584 52.726 52.037 0.176 0.000 0.683 282 A CB -0.650 18.491 19.000 0.235 0.000 0.808 282 A HN 0.685 nan 8.150 nan 0.000 0.455 283 N N -1.313 117.460 118.700 0.122 0.000 2.512 283 N HA -0.082 4.665 4.740 0.012 0.000 0.183 283 N C 1.186 176.740 175.510 0.073 0.000 1.073 283 N CA 0.771 53.877 53.050 0.092 0.000 0.911 283 N CB -0.484 38.047 38.487 0.073 0.000 0.964 283 N HN 0.623 nan 8.380 nan 0.000 0.447 284 Y N 0.721 120.941 120.300 -0.134 0.000 2.130 284 Y HA 0.047 4.605 4.550 0.012 0.000 0.287 284 Y C 0.155 175.858 175.900 -0.328 0.000 1.124 284 Y CA 0.585 58.498 58.100 -0.312 0.000 1.118 284 Y CB -0.352 37.767 38.460 -0.569 0.000 0.994 284 Y HN -0.195 nan 8.280 nan 0.000 0.497 285 F N 0.032 119.955 119.950 -0.045 0.000 2.456 285 F HA 0.151 4.685 4.527 0.012 0.000 0.358 285 F C 1.655 177.390 175.800 -0.107 0.000 1.095 285 F CA -0.106 57.796 58.000 -0.164 0.000 1.216 285 F CB 0.461 39.352 39.000 -0.181 0.000 1.125 285 F HN 0.094 nan 8.300 nan 0.000 0.549 286 H N 2.827 121.856 119.070 -0.070 0.000 2.352 286 H HA -0.211 4.352 4.556 0.012 0.000 0.299 286 H C 1.340 176.697 175.328 0.047 0.000 1.097 286 H CA 2.030 58.033 56.048 -0.075 0.000 1.311 286 H CB -0.175 29.482 29.762 -0.175 0.000 1.377 286 H HN 0.518 nan 8.280 nan 0.000 0.504 287 Y N 0.285 120.463 120.300 -0.203 0.000 2.553 287 Y HA 0.076 4.633 4.550 0.012 0.000 0.303 287 Y C 1.766 177.455 175.900 -0.352 0.000 1.194 287 Y CA 1.067 58.937 58.100 -0.385 0.000 1.305 287 Y CB -0.652 37.541 38.460 -0.446 0.000 1.045 287 Y HN 0.507 nan 8.280 nan 0.000 0.514 288 T N -4.958 109.558 114.554 -0.064 0.000 3.041 288 T HA 0.107 4.464 4.350 0.012 0.000 0.276 288 T C 1.339 176.104 174.700 0.108 0.000 0.948 288 T CA -0.210 61.860 62.100 -0.050 0.000 0.885 288 T CB 0.078 68.773 68.868 -0.289 0.000 1.175 288 T HN 0.340 nan 8.240 nan 0.000 0.529 289 K N 1.122 121.565 120.400 0.072 0.000 2.334 289 K HA 0.208 4.535 4.320 0.012 0.000 0.195 289 K C 1.866 178.488 176.600 0.037 0.000 1.045 289 K CA -0.054 56.283 56.287 0.083 0.000 1.004 289 K CB -0.112 32.435 32.500 0.078 0.000 0.837 289 K HN 0.194 nan 8.250 nan 0.000 0.510 290 Q N 0.993 120.782 119.800 -0.020 0.000 2.217 290 Q HA -0.144 4.203 4.340 0.012 0.000 0.209 290 Q C 2.015 177.949 176.000 -0.110 0.000 0.988 290 Q CA 1.864 57.614 55.803 -0.087 0.000 0.878 290 Q CB -0.263 28.332 28.738 -0.239 0.000 0.909 290 Q HN 0.638 nan 8.270 nan 0.000 0.424 291 G N -0.586 108.162 108.800 -0.088 0.000 2.492 291 G HA2 0.145 4.112 3.960 0.012 0.000 0.214 291 G HA3 0.145 4.112 3.960 0.012 0.000 0.214 291 G C 1.032 175.909 174.900 -0.037 0.000 1.147 291 G CA 0.500 45.550 45.100 -0.083 0.000 0.809 291 G HN 0.506 nan 8.290 nan 0.000 0.533 292 G N -0.848 107.950 108.800 -0.004 0.000 2.176 292 G HA2 -0.230 3.737 3.960 0.012 0.000 0.253 292 G HA3 -0.230 3.737 3.960 0.012 0.000 0.253 292 G C 0.568 175.475 174.900 0.012 0.000 0.979 292 G CA 0.730 45.836 45.100 0.010 0.000 0.641 292 G HN 1.149 nan 8.290 nan 0.000 0.530 293 S N 1.592 117.294 115.700 0.003 0.000 2.468 293 S HA 0.589 5.066 4.470 0.012 0.000 0.190 293 S C -0.189 174.400 174.600 -0.018 0.000 1.445 293 S CA -0.585 57.605 58.200 -0.018 0.000 1.084 293 S CB 1.064 64.233 63.200 -0.052 0.000 1.175 293 S HN 0.242 nan 8.310 nan 0.000 0.484 294 P HA 0.041 nan 4.420 nan 0.000 0.220 294 P C -0.018 177.307 177.300 0.041 0.000 1.152 294 P CA 0.616 63.791 63.100 0.125 0.000 0.812 294 P CB 0.077 31.870 31.700 0.156 0.000 0.792 295 V N 0.692 120.609 119.914 0.004 0.000 2.604 295 V HA 0.369 4.497 4.120 0.012 0.000 0.305 295 V C 0.243 176.315 176.094 -0.036 0.000 1.043 295 V CA -0.988 61.309 62.300 -0.005 0.000 0.888 295 V CB 2.378 34.215 31.823 0.023 0.000 0.995 295 V HN -0.178 nan 8.190 nan 0.000 0.429 296 I N 2.590 123.132 120.570 -0.047 0.000 2.315 296 I HA 0.239 4.416 4.170 0.012 0.000 0.291 296 I C 0.388 176.491 176.117 -0.023 0.000 1.006 296 I CA -0.308 60.966 61.300 -0.043 0.000 1.265 296 I CB 0.878 38.843 38.000 -0.057 0.000 1.387 296 I HN 0.600 nan 8.210 nan 0.000 0.475 297 D N 5.991 126.381 120.400 -0.016 0.000 2.570 297 D HA -0.008 4.639 4.640 0.012 0.000 0.243 297 D C 1.088 177.385 176.300 -0.005 0.000 1.171 297 D CA 1.596 55.591 54.000 -0.007 0.000 0.879 297 D CB 0.671 41.467 40.800 -0.006 0.000 1.143 297 D HN 0.957 nan 8.370 nan 0.000 0.511 298 G N 3.223 112.023 108.800 -0.001 0.000 2.141 298 G HA2 -0.194 3.773 3.960 0.012 0.000 0.242 298 G HA3 -0.194 3.773 3.960 0.012 0.000 0.242 298 G C 0.210 175.110 174.900 -0.001 0.000 0.982 298 G CA -0.220 44.882 45.100 0.003 0.000 0.662 298 G HN 0.494 nan 8.290 nan 0.000 0.527 299 I N 0.750 121.316 120.570 -0.007 0.000 2.498 299 I HA 0.357 4.534 4.170 0.012 0.000 0.290 299 I C -0.990 175.128 176.117 0.001 0.000 1.032 299 I CA -1.036 60.257 61.300 -0.013 0.000 1.073 299 I CB 1.853 39.825 38.000 -0.046 0.000 1.251 299 I HN 0.027 nan 8.210 nan 0.000 0.426 300 D N 5.827 126.234 120.400 0.010 0.000 2.479 300 D HA 0.095 4.742 4.640 0.012 0.000 0.218 300 D C 0.720 177.039 176.300 0.031 0.000 1.131 300 D CA -0.151 53.864 54.000 0.025 0.000 0.916 300 D CB 1.002 41.818 40.800 0.026 0.000 1.022 300 D HN 0.379 nan 8.370 nan 0.000 0.515 301 D N 2.644 123.070 120.400 0.044 0.000 2.190 301 D HA -0.187 4.460 4.640 0.012 0.000 0.200 301 D C 1.699 178.043 176.300 0.073 0.000 0.992 301 D CA 0.847 54.886 54.000 0.064 0.000 0.854 301 D CB 0.350 41.221 40.800 0.117 0.000 0.936 301 D HN 0.543 nan 8.370 nan 0.000 0.462 302 A N 1.142 124.003 122.820 0.069 0.000 1.898 302 A HA -0.179 4.148 4.320 0.012 0.000 0.216 302 A C 2.091 179.712 177.584 0.061 0.000 1.181 302 A CA 1.260 53.338 52.037 0.068 0.000 0.620 302 A CB -0.277 18.761 19.000 0.063 0.000 0.819 302 A HN 0.141 nan 8.150 nan 0.000 0.442 303 K N -0.214 120.216 120.400 0.050 0.000 2.211 303 K HA -0.082 4.246 4.320 0.012 0.000 0.203 303 K C 1.725 178.356 176.600 0.051 0.000 1.050 303 K CA 1.162 57.476 56.287 0.045 0.000 0.945 303 K CB -0.033 32.488 32.500 0.035 0.000 0.732 303 K HN 0.451 nan 8.250 nan 0.000 0.451 304 E N 0.577 120.807 120.200 0.050 0.000 2.152 304 E HA -0.166 4.191 4.350 0.012 0.000 0.192 304 E C 1.908 178.560 176.600 0.087 0.000 0.983 304 E CA 0.839 57.273 56.400 0.056 0.000 0.818 304 E CB -0.085 29.635 29.700 0.034 0.000 0.758 304 E HN 0.216 nan 8.360 nan 0.000 0.467 305 M N 1.004 120.662 119.600 0.097 0.000 2.086 305 M HA -0.134 4.354 4.480 0.012 0.000 0.261 305 M C 2.171 178.550 176.300 0.132 0.000 1.067 305 M CA 1.278 56.653 55.300 0.124 0.000 1.116 305 M CB -0.478 32.179 32.600 0.095 0.000 1.348 305 M HN -0.099 nan 8.290 nan 0.000 0.407 306 V N 1.075 121.047 119.914 0.098 0.000 2.324 306 V HA -0.294 3.833 4.120 0.012 0.000 0.250 306 V C 2.307 178.454 176.094 0.089 0.000 1.060 306 V CA 2.271 64.622 62.300 0.085 0.000 1.042 306 V CB -1.490 30.368 31.823 0.057 0.000 0.650 306 V HN 0.647 nan 8.190 nan 0.000 0.450 307 N N 0.056 118.804 118.700 0.081 0.000 2.188 307 N HA -0.144 4.603 4.740 0.012 0.000 0.184 307 N C 1.753 177.317 175.510 0.091 0.000 1.018 307 N CA 1.928 55.022 53.050 0.073 0.000 0.858 307 N CB -0.279 38.244 38.487 0.059 0.000 0.989 307 N HN 0.487 nan 8.380 nan 0.000 0.426 308 T N 0.311 114.936 114.554 0.118 0.000 2.674 308 T HA -0.095 4.262 4.350 0.012 0.000 0.265 308 T C 1.873 176.671 174.700 0.163 0.000 1.039 308 T CA 1.266 63.451 62.100 0.142 0.000 1.150 308 T CB -0.224 68.760 68.868 0.193 0.000 0.864 308 T HN 0.283 nan 8.240 nan 0.000 0.427 309 R N 0.858 121.491 120.500 0.221 0.000 2.073 309 R HA -0.085 4.262 4.340 0.012 0.000 0.234 309 R C 2.783 179.172 176.300 0.148 0.000 1.134 309 R CA 1.424 57.672 56.100 0.247 0.000 0.952 309 R CB -0.322 30.149 30.300 0.285 0.000 0.850 309 R HN 0.451 nan 8.270 nan 0.000 0.433 310 Q N -0.063 119.805 119.800 0.112 0.000 2.152 310 Q HA -0.179 4.168 4.340 0.012 0.000 0.206 310 Q C 2.083 178.120 176.000 0.061 0.000 0.985 310 Q CA 1.938 57.786 55.803 0.075 0.000 0.863 310 Q CB -0.096 28.679 28.738 0.061 0.000 0.904 310 Q HN 0.428 nan 8.270 nan 0.000 0.422 311 A N -0.764 122.093 122.820 0.061 0.000 1.970 311 A HA -0.138 4.189 4.320 0.012 0.000 0.216 311 A C 2.199 179.802 177.584 0.031 0.000 1.170 311 A CA 0.919 52.979 52.037 0.039 0.000 0.645 311 A CB -0.677 18.344 19.000 0.036 0.000 0.816 311 A HN 0.506 nan 8.150 nan 0.000 0.447 312 C N -0.785 118.544 119.300 0.048 0.000 2.429 312 C HA -0.086 4.381 4.460 0.012 0.000 0.277 312 C C 3.050 178.070 174.990 0.050 0.000 1.262 312 C CA 1.670 60.714 59.018 0.044 0.000 1.733 312 C CB -1.359 26.418 27.740 0.061 0.000 2.010 312 C HN 0.655 nan 8.230 nan 0.000 0.483 313 T N 1.469 116.060 114.554 0.061 0.000 2.720 313 T HA -0.145 4.213 4.350 0.012 0.000 0.268 313 T C 1.624 176.344 174.700 0.033 0.000 1.037 313 T CA 1.273 63.405 62.100 0.053 0.000 1.144 313 T CB -0.324 68.578 68.868 0.056 0.000 0.864 313 T HN 0.474 nan 8.240 nan 0.000 0.444 314 L N 0.085 121.323 121.223 0.025 0.000 2.275 314 L HA 0.078 4.425 4.340 0.012 0.000 0.215 314 L C 1.852 178.720 176.870 -0.003 0.000 1.119 314 L CA 0.879 55.725 54.840 0.010 0.000 0.790 314 L CB -0.316 41.748 42.059 0.008 0.000 0.919 314 L HN 0.257 nan 8.230 nan 0.000 0.443 315 L N -1.095 120.124 121.223 -0.007 0.000 2.640 315 L HA 0.291 4.638 4.340 0.012 0.000 0.230 315 L C 1.252 178.108 176.870 -0.025 0.000 1.123 315 L CA 0.370 55.192 54.840 -0.030 0.000 0.900 315 L CB 0.201 42.231 42.059 -0.049 0.000 1.146 315 L HN 0.328 nan 8.230 nan 0.000 0.484 316 G N 1.016 109.819 108.800 0.005 0.000 2.132 316 G HA2 -0.262 3.706 3.960 0.012 0.000 0.228 316 G HA3 -0.262 3.706 3.960 0.012 0.000 0.228 316 G C 0.145 175.085 174.900 0.065 0.000 1.000 316 G CA -0.418 44.694 45.100 0.019 0.000 0.693 316 G HN 0.259 nan 8.290 nan 0.000 0.515 317 I N 3.019 123.645 120.570 0.093 0.000 2.389 317 I HA 0.210 4.387 4.170 0.012 0.000 0.295 317 I C 1.354 177.580 176.117 0.182 0.000 1.117 317 I CA 0.213 61.633 61.300 0.199 0.000 1.317 317 I CB 0.522 38.636 38.000 0.189 0.000 1.431 317 I HN 0.391 nan 8.210 nan 0.000 0.521 318 S N 3.736 119.554 115.700 0.196 0.000 2.563 318 S HA -0.080 4.398 4.470 0.012 0.000 0.294 318 S C 1.098 175.763 174.600 0.109 0.000 1.279 318 S CA -0.671 57.593 58.200 0.107 0.000 1.069 318 S CB 0.699 63.918 63.200 0.033 0.000 0.828 318 S HN 0.588 nan 8.310 nan 0.000 0.497 319 D N 2.850 123.295 120.400 0.076 0.000 2.218 319 D HA -0.213 4.434 4.640 0.012 0.000 0.194 319 D C 2.187 178.533 176.300 0.077 0.000 1.007 319 D CA 2.058 56.108 54.000 0.083 0.000 0.879 319 D CB -0.455 40.378 40.800 0.055 0.000 0.918 319 D HN 0.818 nan 8.370 nan 0.000 0.449 320 S N -0.030 115.682 115.700 0.020 0.000 2.365 320 S HA -0.242 4.235 4.470 0.012 0.000 0.221 320 S C 2.135 176.753 174.600 0.031 0.000 1.037 320 S CA 1.025 59.206 58.200 -0.032 0.000 1.060 320 S CB -1.074 62.040 63.200 -0.143 0.000 0.974 320 S HN 0.228 nan 8.310 nan 0.000 0.427 321 Y N 2.553 122.853 120.300 0.000 0.000 2.315 321 Y HA -0.048 4.510 4.550 0.012 0.000 0.288 321 Y C 2.831 178.686 175.900 -0.075 0.000 1.154 321 Y CA 0.638 58.722 58.100 -0.027 0.000 1.229 321 Y CB -1.055 37.490 38.460 0.141 0.000 0.980 321 Y HN 0.438 nan 8.280 nan 0.000 0.540 322 Q N -1.319 118.561 119.800 0.134 0.000 2.050 322 Q HA -0.209 4.138 4.340 0.012 0.000 0.202 322 Q C 2.133 178.103 176.000 -0.051 0.000 0.980 322 Q CA 1.598 57.387 55.803 -0.023 0.000 0.840 322 Q CB -0.127 28.677 28.738 0.109 0.000 0.898 322 Q HN 0.311 nan 8.270 nan 0.000 0.424 323 M N -0.683 119.020 119.600 0.171 0.000 2.279 323 M HA -0.076 4.412 4.480 0.012 0.000 0.264 323 M C 2.139 178.525 176.300 0.144 0.000 1.062 323 M CA 1.379 56.842 55.300 0.272 0.000 1.099 323 M CB -1.349 31.369 32.600 0.197 0.000 1.394 323 M HN 0.318 nan 8.290 nan 0.000 0.426 324 G N 0.532 109.353 108.800 0.036 0.000 2.440 324 G HA2 -0.174 3.793 3.960 0.012 0.000 0.218 324 G HA3 -0.174 3.793 3.960 0.012 0.000 0.218 324 G C 1.686 176.593 174.900 0.010 0.000 1.154 324 G CA 0.712 45.838 45.100 0.044 0.000 0.767 324 G HN 0.455 nan 8.290 nan 0.000 0.552 325 I N -0.415 120.032 120.570 -0.204 0.000 2.206 325 I HA -0.003 4.174 4.170 0.012 0.000 0.239 325 I C 2.385 178.414 176.117 -0.147 0.000 1.078 325 I CA 0.592 61.708 61.300 -0.307 0.000 1.367 325 I CB -0.327 37.382 38.000 -0.487 0.000 1.078 325 I HN 0.018 nan 8.210 nan 0.000 0.413 326 F N 1.436 121.391 119.950 0.008 0.000 2.192 326 F HA -0.270 4.264 4.527 0.012 0.000 0.301 326 F C 3.009 178.815 175.800 0.011 0.000 1.079 326 F CA 1.812 59.785 58.000 -0.044 0.000 1.303 326 F CB -1.511 37.407 39.000 -0.137 0.000 1.024 326 F HN 0.018 nan 8.300 nan 0.000 0.494 327 R N 0.740 121.411 120.500 0.285 0.000 2.066 327 R HA -0.056 4.291 4.340 0.012 0.000 0.232 327 R C 2.191 178.587 176.300 0.160 0.000 1.131 327 R CA 1.782 58.063 56.100 0.302 0.000 0.955 327 R CB -1.793 28.861 30.300 0.590 0.000 0.851 327 R HN 0.408 nan 8.270 nan 0.000 0.432 328 I N 0.709 121.321 120.570 0.070 0.000 2.208 328 I HA -0.269 3.908 4.170 0.012 0.000 0.245 328 I C 2.446 178.626 176.117 0.106 0.000 1.097 328 I CA 1.463 62.744 61.300 -0.032 0.000 1.363 328 I CB -0.195 37.734 38.000 -0.118 0.000 1.051 328 I HN 0.229 nan 8.210 nan 0.000 0.413 329 L N 0.160 121.472 121.223 0.148 0.000 2.156 329 L HA -0.131 4.216 4.340 0.012 0.000 0.208 329 L C 2.776 179.780 176.870 0.223 0.000 1.095 329 L CA 0.957 55.959 54.840 0.269 0.000 0.770 329 L CB -0.634 41.562 42.059 0.228 0.000 0.914 329 L HN 0.218 nan 8.230 nan 0.000 0.439 330 A N 0.346 123.252 122.820 0.143 0.000 1.930 330 A HA -0.096 4.231 4.320 0.012 0.000 0.217 330 A C 2.400 180.076 177.584 0.153 0.000 1.175 330 A CA 1.678 53.764 52.037 0.083 0.000 0.627 330 A CB -1.103 17.994 19.000 0.160 0.000 0.815 330 A HN 0.418 nan 8.150 nan 0.000 0.443 331 G N -0.087 108.851 108.800 0.229 0.000 2.404 331 G HA2 -0.151 3.817 3.960 0.012 0.000 0.215 331 G HA3 -0.151 3.817 3.960 0.012 0.000 0.215 331 G C 1.519 176.676 174.900 0.429 0.000 1.174 331 G CA 0.956 46.286 45.100 0.383 0.000 0.780 331 G HN 0.438 nan 8.290 nan 0.000 0.537 332 I N 0.278 121.031 120.570 0.304 0.000 2.236 332 I HA -0.214 3.964 4.170 0.012 0.000 0.249 332 I C 2.695 178.857 176.117 0.074 0.000 1.102 332 I CA 0.874 62.319 61.300 0.242 0.000 1.365 332 I CB -0.093 38.085 38.000 0.296 0.000 1.051 332 I HN 0.154 nan 8.210 nan 0.000 0.420 333 L N -0.769 120.382 121.223 -0.120 0.000 2.109 333 L HA -0.194 4.153 4.340 0.012 0.000 0.207 333 L C 2.603 179.234 176.870 -0.398 0.000 1.086 333 L CA 0.989 55.499 54.840 -0.550 0.000 0.760 333 L CB -0.558 40.820 42.059 -1.135 0.000 0.910 333 L HN 0.322 nan 8.230 nan 0.000 0.437 334 H N -1.076 117.990 119.070 -0.007 0.000 2.343 334 H HA -0.093 4.471 4.556 0.012 0.000 0.303 334 H C 2.068 177.419 175.328 0.038 0.000 1.068 334 H CA 1.251 57.414 56.048 0.191 0.000 1.359 334 H CB -0.182 29.752 29.762 0.288 0.000 1.402 334 H HN 0.124 nan 8.280 nan 0.000 0.515 335 L N 1.197 122.475 121.223 0.092 0.000 2.082 335 L HA -0.212 4.135 4.340 0.012 0.000 0.223 335 L C 2.405 179.132 176.870 -0.239 0.000 1.086 335 L CA 2.322 57.008 54.840 -0.257 0.000 0.793 335 L CB -1.130 40.725 42.059 -0.340 0.000 0.896 335 L HN 0.327 nan 8.230 nan 0.000 0.441 336 G N -1.001 107.546 108.800 -0.422 0.000 2.440 336 G HA2 -0.331 3.636 3.960 0.012 0.000 0.218 336 G HA3 -0.331 3.636 3.960 0.012 0.000 0.218 336 G C 1.391 176.037 174.900 -0.423 0.000 1.154 336 G CA 0.908 45.404 45.100 -1.006 0.000 0.767 336 G HN 0.542 nan 8.290 nan 0.000 0.552 337 N N 0.315 118.893 118.700 -0.203 0.000 2.515 337 N HA -0.015 4.732 4.740 0.012 0.000 0.185 337 N C 0.652 176.132 175.510 -0.050 0.000 1.109 337 N CA 0.019 52.997 53.050 -0.120 0.000 0.903 337 N CB 0.144 38.563 38.487 -0.112 0.000 0.969 337 N HN 0.087 nan 8.380 nan 0.000 0.450 338 V N 2.641 122.517 119.914 -0.064 0.000 2.441 338 V HA -0.095 4.032 4.120 0.012 0.000 0.279 338 V C 0.734 176.664 176.094 -0.274 0.000 0.990 338 V CA 0.463 62.678 62.300 -0.141 0.000 1.116 338 V CB -0.575 31.088 31.823 -0.267 0.000 0.977 338 V HN 0.123 nan 8.190 nan 0.000 0.470 339 E N 3.933 123.978 120.200 -0.257 0.000 2.313 339 E HA 0.525 4.883 4.350 0.012 0.000 0.272 339 E C -0.954 175.311 176.600 -0.557 0.000 1.038 339 E CA -0.351 55.899 56.400 -0.251 0.000 0.863 339 E CB 1.205 30.855 29.700 -0.083 0.000 1.060 339 E HN 0.525 nan 8.360 nan 0.000 0.402 340 F N 0.663 120.529 119.950 -0.140 0.000 2.508 340 F HA 0.561 5.095 4.527 0.012 0.000 0.325 340 F C -0.013 175.724 175.800 -0.105 0.000 1.090 340 F CA -0.813 57.106 58.000 -0.135 0.000 0.945 340 F CB 1.865 40.804 39.000 -0.102 0.000 1.156 340 F HN 0.375 nan 8.300 nan 0.000 0.463 341 A N 1.559 124.419 122.820 0.067 0.000 2.319 341 A HA 0.628 4.955 4.320 0.012 0.000 0.310 341 A C -0.532 177.066 177.584 0.022 0.000 1.152 341 A CA -0.734 51.314 52.037 0.019 0.000 0.783 341 A CB 0.628 19.614 19.000 -0.024 0.000 1.184 341 A HN 0.741 nan 8.150 nan 0.000 0.474 342 S N 3.212 118.919 115.700 0.011 0.000 2.549 342 S HA 0.648 5.125 4.470 0.012 0.000 0.279 342 S C 0.154 174.747 174.600 -0.013 0.000 1.321 342 S CA -0.554 57.642 58.200 -0.006 0.000 1.054 342 S CB 0.914 64.106 63.200 -0.014 0.000 0.899 342 S HN 0.696 nan 8.310 nan 0.000 0.497 343 R N 0.981 121.469 120.500 -0.020 0.000 3.018 343 R HA 0.449 4.796 4.340 0.012 0.000 0.243 343 R C -0.574 175.713 176.300 -0.021 0.000 1.315 343 R CA -1.019 55.070 56.100 -0.019 0.000 1.039 343 R CB 0.063 30.351 30.300 -0.019 0.000 1.315 343 R HN 0.890 nan 8.270 nan 0.000 0.492 344 D N -0.229 120.161 120.400 -0.016 0.000 2.419 344 D HA -0.046 4.601 4.640 0.012 0.000 0.236 344 D C -0.533 175.756 176.300 -0.019 0.000 1.165 344 D CA 0.703 54.694 54.000 -0.015 0.000 0.882 344 D CB 0.428 41.222 40.800 -0.010 0.000 1.201 344 D HN 0.468 nan 8.370 nan 0.000 0.443 345 S N 1.585 117.273 115.700 -0.020 0.000 3.711 345 S HA -0.223 4.254 4.470 0.012 0.000 0.374 345 S C -0.389 174.190 174.600 -0.034 0.000 0.969 345 S CA 0.626 58.813 58.200 -0.023 0.000 1.198 345 S CB -1.728 61.463 63.200 -0.015 0.000 0.903 345 S HN 0.873 nan 8.310 nan 0.000 0.493 346 D N 0.472 120.847 120.400 -0.043 0.000 3.060 346 D HA -0.130 4.518 4.640 0.012 0.000 0.209 346 D C 0.326 176.583 176.300 -0.071 0.000 1.232 346 D CA 1.587 55.550 54.000 -0.062 0.000 0.841 346 D CB -0.836 39.917 40.800 -0.079 0.000 0.863 346 D HN 0.862 nan 8.370 nan 0.000 0.389 347 S N -0.135 115.528 115.700 -0.062 0.000 2.903 347 S HA 0.853 5.330 4.470 0.012 0.000 0.314 347 S C 0.072 174.631 174.600 -0.068 0.000 1.177 347 S CA -0.182 57.974 58.200 -0.075 0.000 0.859 347 S CB 2.331 65.495 63.200 -0.059 0.000 1.265 347 S HN 0.949 nan 8.310 nan 0.000 0.584 348 C N -1.110 118.141 119.300 -0.081 0.000 3.292 348 C HA 1.055 5.522 4.460 0.012 0.000 0.369 348 C C -0.566 174.400 174.990 -0.039 0.000 1.664 348 C CA -0.161 58.840 59.018 -0.029 0.000 1.204 348 C CB 0.565 28.319 27.740 0.023 0.000 1.978 348 C HN 2.257 nan 8.230 nan 0.000 0.435 349 A N -0.117 122.712 122.820 0.015 0.000 2.569 349 A HA 0.685 5.012 4.320 0.012 0.000 0.292 349 A C -1.776 175.758 177.584 -0.084 0.000 1.032 349 A CA -0.473 51.545 52.037 -0.032 0.000 0.669 349 A CB 0.117 19.091 19.000 -0.044 0.000 1.290 349 A HN 1.141 nan 8.150 nan 0.000 0.422 350 I N 1.860 122.332 120.570 -0.164 0.000 2.342 350 I HA 0.438 4.615 4.170 0.012 0.000 0.291 350 I C -1.985 174.009 176.117 -0.205 0.000 1.010 350 I CA -1.540 59.557 61.300 -0.339 0.000 1.308 350 I CB 0.676 38.431 38.000 -0.408 0.000 1.400 350 I HN 0.379 nan 8.210 nan 0.000 0.488 351 P HA -0.030 nan 4.420 nan 0.000 0.267 351 P C -2.465 174.866 177.300 0.053 0.000 1.175 351 P CA -0.506 62.564 63.100 -0.050 0.000 0.763 351 P CB -0.471 31.247 31.700 0.029 0.000 0.795 352 P HA 0.150 nan 4.420 nan 0.000 0.267 352 P C -0.273 177.084 177.300 0.095 0.000 1.209 352 P CA 0.721 63.864 63.100 0.073 0.000 0.763 352 P CB -0.289 31.433 31.700 0.037 0.000 0.816 353 K N 1.603 122.061 120.400 0.096 0.000 4.405 353 K HA -0.250 4.077 4.320 0.012 0.000 0.287 353 K C -0.163 176.533 176.600 0.160 0.000 0.905 353 K CA 0.959 57.281 56.287 0.058 0.000 0.867 353 K CB -3.001 29.484 32.500 -0.025 0.000 1.652 353 K HN 0.811 nan 8.250 nan 0.000 0.435 354 H N 1.509 120.676 119.070 0.162 0.000 2.800 354 H HA 0.339 4.903 4.556 0.012 0.000 0.291 354 H C 1.256 176.647 175.328 0.105 0.000 1.076 354 H CA 0.016 56.121 56.048 0.095 0.000 1.452 354 H CB 1.141 30.930 29.762 0.045 0.000 1.461 354 H HN 0.560 nan 8.280 nan 0.000 0.488 355 D N 5.860 126.148 120.400 -0.187 0.000 2.127 355 D HA -0.166 4.482 4.640 0.012 0.000 0.190 355 D C -0.699 175.570 176.300 -0.052 0.000 1.000 355 D CA 1.551 55.492 54.000 -0.099 0.000 0.839 355 D CB -1.054 39.681 40.800 -0.108 0.000 0.955 355 D HN 0.545 nan 8.370 nan 0.000 0.446 356 P HA -0.125 nan 4.420 nan 0.000 0.215 356 P C 1.788 179.178 177.300 0.149 0.000 1.157 356 P CA 0.779 63.920 63.100 0.068 0.000 0.874 356 P CB -0.045 31.681 31.700 0.044 0.000 0.790 357 L N -1.171 120.167 121.223 0.193 0.000 2.109 357 L HA -0.080 4.267 4.340 0.012 0.000 0.207 357 L C 1.991 179.003 176.870 0.236 0.000 1.086 357 L CA 2.027 56.976 54.840 0.182 0.000 0.760 357 L CB -1.480 40.608 42.059 0.049 0.000 0.910 357 L HN -0.061 nan 8.230 nan 0.000 0.437 358 T N -0.078 114.644 114.554 0.280 0.000 2.746 358 T HA -0.164 4.194 4.350 0.012 0.000 0.267 358 T C 1.888 176.676 174.700 0.147 0.000 1.039 358 T CA 2.141 64.415 62.100 0.290 0.000 1.142 358 T CB -0.369 68.616 68.868 0.195 0.000 0.866 358 T HN 0.334 nan 8.240 nan 0.000 0.444 359 I N 0.227 120.827 120.570 0.050 0.000 2.439 359 I HA -0.041 4.137 4.170 0.012 0.000 0.251 359 I C 2.103 178.217 176.117 -0.005 0.000 1.139 359 I CA 0.948 62.198 61.300 -0.083 0.000 1.438 359 I CB -0.406 37.344 38.000 -0.418 0.000 1.085 359 I HN 0.119 nan 8.210 nan 0.000 0.427 360 F N 1.333 121.275 119.950 -0.013 0.000 2.146 360 F HA -0.236 4.298 4.527 0.012 0.000 0.298 360 F C 2.433 178.263 175.800 0.049 0.000 1.096 360 F CA 1.441 59.473 58.000 0.053 0.000 1.275 360 F CB -0.440 38.603 39.000 0.073 0.000 1.008 360 F HN 0.061 nan 8.300 nan 0.000 0.480 361 C N 0.266 119.569 119.300 0.005 0.000 2.450 361 C HA -0.111 4.357 4.460 0.012 0.000 0.279 361 C C 2.633 177.589 174.990 -0.056 0.000 1.335 361 C CA 0.935 59.914 59.018 -0.065 0.000 1.749 361 C CB -1.057 26.763 27.740 0.134 0.000 1.963 361 C HN 0.555 nan 8.230 nan 0.000 0.501 362 D N 0.883 121.285 120.400 0.003 0.000 2.097 362 D HA -0.084 4.563 4.640 0.012 0.000 0.197 362 D C 2.059 178.368 176.300 0.015 0.000 0.984 362 D CA 1.198 55.213 54.000 0.026 0.000 0.826 362 D CB -0.130 40.694 40.800 0.040 0.000 0.973 362 D HN 0.415 nan 8.370 nan 0.000 0.460 363 L N 0.088 121.298 121.223 -0.021 0.000 2.046 363 L HA -0.154 4.193 4.340 0.012 0.000 0.208 363 L C 2.636 179.484 176.870 -0.035 0.000 1.077 363 L CA 0.788 55.646 54.840 0.029 0.000 0.747 363 L CB -0.268 41.804 42.059 0.021 0.000 0.896 363 L HN 0.084 nan 8.230 nan 0.000 0.432 364 M N -0.851 118.581 119.600 -0.280 0.000 2.388 364 M HA 0.157 4.644 4.480 0.012 0.000 0.265 364 M C 1.307 177.523 176.300 -0.140 0.000 1.088 364 M CA 1.002 56.059 55.300 -0.405 0.000 1.134 364 M CB -0.862 31.372 32.600 -0.610 0.000 1.384 364 M HN 0.374 nan 8.290 nan 0.000 0.447 365 G N 2.130 110.902 108.800 -0.046 0.000 2.341 365 G HA2 -0.095 3.873 3.960 0.012 0.000 0.278 365 G HA3 -0.095 3.873 3.960 0.012 0.000 0.278 365 G C -0.155 174.765 174.900 0.033 0.000 1.111 365 G CA 0.192 45.317 45.100 0.042 0.000 0.982 365 G HN 0.568 nan 8.290 nan 0.000 0.502 366 V N -2.876 117.048 119.914 0.018 0.000 3.040 366 V HA 0.852 4.979 4.120 0.012 0.000 0.312 366 V C 0.129 176.280 176.094 0.095 0.000 1.115 366 V CA -1.062 61.271 62.300 0.055 0.000 0.998 366 V CB 2.130 33.983 31.823 0.049 0.000 1.042 366 V HN 0.414 nan 8.190 nan 0.000 0.433 367 D N 1.048 121.518 120.400 0.117 0.000 2.434 367 D HA 0.075 4.723 4.640 0.012 0.000 0.252 367 D C 0.763 177.180 176.300 0.195 0.000 1.185 367 D CA 0.426 54.515 54.000 0.148 0.000 0.886 367 D CB 0.560 41.438 40.800 0.131 0.000 1.148 367 D HN 0.697 nan 8.370 nan 0.000 0.483 368 Y N 3.907 124.259 120.300 0.088 0.000 2.040 368 Y HA -0.293 4.264 4.550 0.012 0.000 0.275 368 Y C 1.794 177.760 175.900 0.110 0.000 1.171 368 Y CA 1.850 60.011 58.100 0.102 0.000 1.123 368 Y CB 0.198 38.704 38.460 0.078 0.000 0.963 368 Y HN 0.488 nan 8.280 nan 0.000 0.493 369 E N 0.250 120.697 120.200 0.413 0.000 2.106 369 E HA -0.225 4.133 4.350 0.012 0.000 0.192 369 E C 2.126 178.817 176.600 0.152 0.000 0.984 369 E CA 1.281 57.862 56.400 0.302 0.000 0.806 369 E CB -0.320 29.527 29.700 0.244 0.000 0.750 369 E HN 0.698 nan 8.360 nan 0.000 0.458 370 E N 0.110 120.396 120.200 0.142 0.000 2.110 370 E HA -0.201 4.157 4.350 0.012 0.000 0.193 370 E C 2.031 178.770 176.600 0.231 0.000 0.988 370 E CA 1.073 57.559 56.400 0.143 0.000 0.804 370 E CB 0.037 29.849 29.700 0.187 0.000 0.745 370 E HN 0.065 nan 8.360 nan 0.000 0.458 371 M N 0.255 119.975 119.600 0.199 0.000 2.134 371 M HA 0.023 4.510 4.480 0.012 0.000 0.262 371 M C 2.099 178.486 176.300 0.144 0.000 1.076 371 M CA 1.770 57.203 55.300 0.223 0.000 1.143 371 M CB -0.178 32.531 32.600 0.182 0.000 1.346 371 M HN 0.112 nan 8.290 nan 0.000 0.421 372 A N -0.632 122.173 122.820 -0.025 0.000 1.986 372 A HA -0.274 4.054 4.320 0.012 0.000 0.220 372 A C 2.271 179.870 177.584 0.025 0.000 1.171 372 A CA 2.168 54.157 52.037 -0.079 0.000 0.640 372 A CB -1.445 17.439 19.000 -0.194 0.000 0.811 372 A HN 0.774 nan 8.150 nan 0.000 0.451 373 H N -1.924 117.118 119.070 -0.046 0.000 2.299 373 H HA -0.154 4.409 4.556 0.012 0.000 0.302 373 H C 1.827 177.115 175.328 -0.067 0.000 1.078 373 H CA 1.913 57.888 56.048 -0.121 0.000 1.323 373 H CB -0.300 29.225 29.762 -0.394 0.000 1.381 373 H HN 0.733 nan 8.280 nan 0.000 0.498 374 W N 0.701 122.186 121.300 0.308 0.000 2.800 374 W HA 0.067 4.734 4.660 0.012 0.000 0.249 374 W C 2.391 179.012 176.519 0.170 0.000 1.294 374 W CA -0.245 57.245 57.345 0.243 0.000 1.402 374 W CB 0.107 29.680 29.460 0.190 0.000 1.126 374 W HN 0.117 nan 8.180 nan 0.000 0.652 375 L N -1.145 120.279 121.223 0.335 0.000 2.240 375 L HA -0.135 4.213 4.340 0.012 0.000 0.211 375 L C 1.548 178.550 176.870 0.221 0.000 1.106 375 L CA 0.675 55.695 54.840 0.299 0.000 0.793 375 L CB -0.303 41.953 42.059 0.328 0.000 0.927 375 L HN 0.053 nan 8.230 nan 0.000 0.446 376 C N -2.215 117.130 119.300 0.073 0.000 3.228 376 C HA 0.274 4.741 4.460 0.012 0.000 0.290 376 C C 0.828 175.567 174.990 -0.418 0.000 1.301 376 C CA -0.538 58.373 59.018 -0.178 0.000 1.703 376 C CB -0.711 26.847 27.740 -0.304 0.000 2.141 376 C HN 0.310 nan 8.230 nan 0.000 0.656 377 H N 0.414 119.515 119.070 0.051 0.000 2.855 377 H HA 0.665 5.228 4.556 0.012 0.000 0.363 377 H C -0.513 174.938 175.328 0.206 0.000 1.185 377 H CA -0.267 55.807 56.048 0.045 0.000 1.174 377 H CB 1.578 31.243 29.762 -0.162 0.000 1.857 377 H HN 0.214 nan 8.280 nan 0.000 0.565 378 R N 0.659 121.335 120.500 0.293 0.000 2.668 378 R HA 0.302 4.650 4.340 0.012 0.000 0.272 378 R C -1.385 174.994 176.300 0.132 0.000 1.019 378 R CA -0.748 55.374 56.100 0.037 0.000 0.894 378 R CB 1.784 31.916 30.300 -0.281 0.000 1.228 378 R HN 0.461 nan 8.270 nan 0.000 0.460 379 K N 3.550 123.961 120.400 0.018 0.000 2.296 379 K HA 0.298 4.626 4.320 0.012 0.000 0.257 379 K C -0.417 176.172 176.600 -0.018 0.000 1.088 379 K CA -0.071 56.239 56.287 0.039 0.000 0.980 379 K CB 1.049 33.527 32.500 -0.036 0.000 1.430 379 K HN 0.515 nan 8.250 nan 0.000 0.441 380 L N 2.831 124.057 121.223 0.004 0.000 2.401 380 L HA 0.545 4.892 4.340 0.012 0.000 0.283 380 L C 0.444 177.312 176.870 -0.003 0.000 1.151 380 L CA -0.262 54.573 54.840 -0.008 0.000 0.942 380 L CB -0.431 41.628 42.059 0.001 0.000 1.283 380 L HN 0.739 nan 8.230 nan 0.000 0.442 387 Y N 1.133 121.447 120.300 0.022 0.000 2.331 387 Y HA 0.805 5.362 4.550 0.012 0.000 0.338 387 Y C 0.226 176.147 175.900 0.036 0.000 0.992 387 Y CA -1.881 56.231 58.100 0.021 0.000 1.121 387 Y CB 0.261 38.728 38.460 0.011 0.000 1.184 387 Y HN 0.539 nan 8.280 nan 0.000 0.469 388 I N 3.552 124.144 120.570 0.037 0.000 2.752 388 I HA 0.463 4.641 4.170 0.012 0.000 0.287 388 I C 0.349 176.481 176.117 0.024 0.000 1.188 388 I CA 0.516 61.843 61.300 0.046 0.000 1.427 388 I CB 0.924 38.913 38.000 -0.019 0.000 1.365 388 I HN 0.884 nan 8.210 nan 0.000 0.585 389 K N 7.073 127.515 120.400 0.070 0.000 2.527 389 K HA 0.700 5.027 4.320 0.012 0.000 0.260 389 K C -3.061 173.653 176.600 0.190 0.000 0.937 389 K CA -1.471 54.866 56.287 0.082 0.000 0.826 389 K CB 1.418 33.945 32.500 0.045 0.000 1.359 389 K HN 0.318 nan 8.250 nan 0.000 0.434 390 P HA 0.593 nan 4.420 nan 0.000 0.276 390 P C -0.345 176.963 177.300 0.012 0.000 1.261 390 P CA -0.729 62.446 63.100 0.125 0.000 0.800 390 P CB 0.477 32.215 31.700 0.063 0.000 1.066 391 I N -2.862 117.674 120.570 -0.056 0.000 2.740 391 I HA 0.599 4.776 4.170 0.012 0.000 0.303 391 I C 0.138 176.194 176.117 -0.102 0.000 1.044 391 I CA -1.095 60.182 61.300 -0.037 0.000 1.064 391 I CB 2.196 40.234 38.000 0.062 0.000 1.249 391 I HN 0.306 nan 8.210 nan 0.000 0.433 392 S N 3.687 119.282 115.700 -0.175 0.000 2.612 392 S HA 0.103 4.581 4.470 0.012 0.000 0.253 392 S C 0.936 175.452 174.600 -0.140 0.000 1.346 392 S CA -0.179 57.910 58.200 -0.185 0.000 0.976 392 S CB 0.920 63.944 63.200 -0.292 0.000 0.949 392 S HN 0.910 nan 8.310 nan 0.000 0.584 393 K N -0.238 120.090 120.400 -0.119 0.000 2.001 393 K HA -0.008 4.319 4.320 0.012 0.000 0.208 393 K C 2.121 178.636 176.600 -0.142 0.000 1.048 393 K CA 1.312 57.527 56.287 -0.120 0.000 0.932 393 K CB -0.574 31.892 32.500 -0.057 0.000 0.715 393 K HN 0.670 nan 8.250 nan 0.000 0.437 394 L N -0.003 121.176 121.223 -0.072 0.000 2.127 394 L HA -0.215 4.132 4.340 0.012 0.000 0.211 394 L C 2.345 179.237 176.870 0.037 0.000 1.089 394 L CA 1.314 56.142 54.840 -0.020 0.000 0.757 394 L CB -0.469 41.605 42.059 0.025 0.000 0.899 394 L HN 0.398 nan 8.230 nan 0.000 0.434 395 H N -1.135 117.862 119.070 -0.122 0.000 2.428 395 H HA -0.028 4.535 4.556 0.012 0.000 0.296 395 H C 2.290 177.527 175.328 -0.152 0.000 1.062 395 H CA 0.574 56.567 56.048 -0.091 0.000 1.350 395 H CB 0.323 30.084 29.762 -0.003 0.000 1.403 395 H HN 0.393 nan 8.280 nan 0.000 0.533 396 A N 1.112 123.841 122.820 -0.151 0.000 1.930 396 A HA -0.114 4.213 4.320 0.012 0.000 0.217 396 A C 2.347 179.604 177.584 -0.546 0.000 1.175 396 A CA 1.000 52.767 52.037 -0.451 0.000 0.627 396 A CB -0.538 17.894 19.000 -0.946 0.000 0.815 396 A HN 0.264 nan 8.150 nan 0.000 0.443 397 I N -0.194 120.113 120.570 -0.439 0.000 2.252 397 I HA -0.255 3.922 4.170 0.012 0.000 0.245 397 I C 2.212 178.257 176.117 -0.121 0.000 1.102 397 I CA 1.453 62.620 61.300 -0.221 0.000 1.385 397 I CB -0.564 37.376 38.000 -0.101 0.000 1.064 397 I HN 0.422 nan 8.210 nan 0.000 0.414 398 N N 0.812 119.425 118.700 -0.146 0.000 2.166 398 N HA -0.161 4.586 4.740 0.012 0.000 0.186 398 N C 1.897 177.274 175.510 -0.222 0.000 1.019 398 N CA 1.173 54.125 53.050 -0.164 0.000 0.856 398 N CB -0.138 38.226 38.487 -0.205 0.000 0.993 398 N HN 0.334 nan 8.380 nan 0.000 0.426 399 A N 1.223 123.862 122.820 -0.302 0.000 2.016 399 A HA -0.061 4.266 4.320 0.012 0.000 0.217 399 A C 2.077 179.540 177.584 -0.201 0.000 1.162 399 A CA 0.639 52.426 52.037 -0.417 0.000 0.662 399 A CB -0.285 18.320 19.000 -0.660 0.000 0.812 399 A HN 0.190 nan 8.150 nan 0.000 0.450 400 R N -0.080 120.362 120.500 -0.098 0.000 2.075 400 R HA -0.154 4.194 4.340 0.012 0.000 0.232 400 R C 1.065 177.400 176.300 0.058 0.000 1.126 400 R CA 1.887 58.002 56.100 0.025 0.000 0.963 400 R CB -0.308 30.072 30.300 0.134 0.000 0.858 400 R HN 0.375 nan 8.270 nan 0.000 0.435 401 D N 0.455 120.880 120.400 0.040 0.000 2.144 401 D HA -0.062 4.585 4.640 0.012 0.000 0.200 401 D C 1.729 178.005 176.300 -0.040 0.000 0.978 401 D CA 1.353 55.361 54.000 0.013 0.000 0.833 401 D CB -0.192 40.596 40.800 -0.019 0.000 0.961 401 D HN 0.369 nan 8.370 nan 0.000 0.470 402 A N 0.440 123.212 122.820 -0.079 0.000 1.908 402 A HA -0.146 4.181 4.320 0.012 0.000 0.218 402 A C 2.115 179.698 177.584 -0.001 0.000 1.181 402 A CA 1.064 53.053 52.037 -0.080 0.000 0.627 402 A CB -0.681 18.210 19.000 -0.181 0.000 0.818 402 A HN 0.259 nan 8.150 nan 0.000 0.445 403 L N -0.642 120.583 121.223 0.004 0.000 2.072 403 L HA 0.078 4.426 4.340 0.012 0.000 0.205 403 L C 2.731 179.699 176.870 0.162 0.000 1.079 403 L CA 1.841 56.733 54.840 0.086 0.000 0.752 403 L CB -0.665 41.426 42.059 0.052 0.000 0.906 403 L HN 0.334 nan 8.230 nan 0.000 0.436 404 A N -0.432 122.463 122.820 0.125 0.000 1.892 404 A HA -0.282 4.046 4.320 0.012 0.000 0.218 404 A C 2.364 180.032 177.584 0.141 0.000 1.188 404 A CA 2.223 54.347 52.037 0.145 0.000 0.631 404 A CB -0.557 18.503 19.000 0.101 0.000 0.822 404 A HN 0.487 nan 8.150 nan 0.000 0.447 405 K N -1.919 118.534 120.400 0.088 0.000 2.057 405 K HA -0.156 4.172 4.320 0.012 0.000 0.206 405 K C 2.127 178.845 176.600 0.196 0.000 1.050 405 K CA 1.503 57.856 56.287 0.111 0.000 0.935 405 K CB -0.296 32.235 32.500 0.052 0.000 0.715 405 K HN 0.714 nan 8.250 nan 0.000 0.439 406 H N 1.091 120.232 119.070 0.118 0.000 2.321 406 H HA -0.037 4.526 4.556 0.012 0.000 0.300 406 H C 1.801 177.272 175.328 0.237 0.000 1.087 406 H CA 1.673 57.812 56.048 0.153 0.000 1.319 406 H CB -0.101 29.731 29.762 0.117 0.000 1.379 406 H HN 0.054 nan 8.280 nan 0.000 0.501 407 I N -0.752 119.977 120.570 0.264 0.000 2.113 407 I HA -0.325 3.852 4.170 0.012 0.000 0.238 407 I C 2.020 178.196 176.117 0.100 0.000 1.070 407 I CA 1.612 63.045 61.300 0.221 0.000 1.332 407 I CB -0.556 37.617 38.000 0.288 0.000 1.044 407 I HN 0.260 nan 8.210 nan 0.000 0.402 408 Y N 1.553 121.886 120.300 0.056 0.000 2.069 408 Y HA -0.404 4.154 4.550 0.012 0.000 0.278 408 Y C 2.547 178.437 175.900 -0.017 0.000 1.175 408 Y CA 1.733 59.854 58.100 0.035 0.000 1.134 408 Y CB -0.617 37.895 38.460 0.086 0.000 0.965 408 Y HN 0.184 nan 8.280 nan 0.000 0.498 409 A N 0.030 122.885 122.820 0.059 0.000 1.917 409 A HA -0.293 4.034 4.320 0.012 0.000 0.219 409 A C 2.011 179.540 177.584 -0.092 0.000 1.182 409 A CA 2.313 54.319 52.037 -0.051 0.000 0.633 409 A CB -0.961 18.025 19.000 -0.025 0.000 0.819 409 A HN 0.642 nan 8.150 nan 0.000 0.448 410 N N -0.622 117.984 118.700 -0.157 0.000 2.109 410 N HA -0.074 4.674 4.740 0.012 0.000 0.188 410 N C 1.528 176.931 175.510 -0.178 0.000 1.034 410 N CA 1.257 54.191 53.050 -0.192 0.000 0.846 410 N CB -0.394 37.896 38.487 -0.327 0.000 1.010 410 N HN 0.378 nan 8.380 nan 0.000 0.425 411 L N -0.099 120.986 121.223 -0.230 0.000 2.129 411 L HA -0.091 4.256 4.340 0.012 0.000 0.212 411 L C 1.816 178.551 176.870 -0.226 0.000 1.087 411 L CA 1.439 56.129 54.840 -0.251 0.000 0.757 411 L CB -0.574 41.312 42.059 -0.289 0.000 0.896 411 L HN 0.181 nan 8.230 nan 0.000 0.434 412 F N -0.022 119.653 119.950 -0.458 0.000 2.146 412 F HA -0.197 4.337 4.527 0.012 0.000 0.298 412 F C 2.266 177.878 175.800 -0.314 0.000 1.096 412 F CA 1.655 59.366 58.000 -0.481 0.000 1.275 412 F CB -0.262 38.387 39.000 -0.585 0.000 1.008 412 F HN 0.189 nan 8.300 nan 0.000 0.480 413 N N -0.453 118.226 118.700 -0.034 0.000 2.309 413 N HA -0.212 4.535 4.740 0.012 0.000 0.182 413 N C 1.497 176.905 175.510 -0.170 0.000 1.018 413 N CA 1.247 54.238 53.050 -0.099 0.000 0.876 413 N CB -0.771 37.686 38.487 -0.050 0.000 0.972 413 N HN 0.569 nan 8.380 nan 0.000 0.434 414 W N 1.747 122.843 121.300 -0.341 0.000 2.378 414 W HA 0.071 4.739 4.660 0.012 0.000 0.313 414 W C 1.957 178.205 176.519 -0.451 0.000 1.197 414 W CA 0.860 57.956 57.345 -0.414 0.000 1.304 414 W CB -0.364 28.806 29.460 -0.483 0.000 1.148 414 W HN -0.111 nan 8.180 nan 0.000 0.494 415 I N 0.149 120.627 120.570 -0.153 0.000 2.208 415 I HA -0.344 3.833 4.170 0.012 0.000 0.245 415 I C 2.104 177.959 176.117 -0.436 0.000 1.097 415 I CA 1.435 62.561 61.300 -0.289 0.000 1.363 415 I CB -1.019 36.824 38.000 -0.262 0.000 1.051 415 I HN -0.143 nan 8.210 nan 0.000 0.413 416 V N 0.751 120.387 119.914 -0.464 0.000 2.407 416 V HA -0.286 3.841 4.120 0.012 0.000 0.248 416 V C 1.957 177.865 176.094 -0.310 0.000 1.055 416 V CA 2.010 64.075 62.300 -0.390 0.000 1.049 416 V CB -0.699 30.895 31.823 -0.381 0.000 0.662 416 V HN 0.382 nan 8.190 nan 0.000 0.455 417 D N -1.061 119.141 120.400 -0.329 0.000 2.144 417 D HA -0.132 4.515 4.640 0.012 0.000 0.199 417 D C 2.094 178.273 176.300 -0.202 0.000 0.984 417 D CA 1.392 55.252 54.000 -0.234 0.000 0.834 417 D CB -0.225 40.429 40.800 -0.243 0.000 0.955 417 D HN 0.592 nan 8.370 nan 0.000 0.465 418 H N -0.976 117.714 119.070 -0.634 0.000 2.547 418 H HA 0.131 4.694 4.556 0.012 0.000 0.272 418 H C 1.934 177.026 175.328 -0.395 0.000 0.971 418 H CA -0.056 55.634 56.048 -0.595 0.000 1.245 418 H CB 0.858 30.017 29.762 -1.005 0.000 1.440 418 H HN -0.034 nan 8.280 nan 0.000 0.540 419 V N 1.537 121.300 119.914 -0.252 0.000 2.343 419 V HA -0.247 3.880 4.120 0.012 0.000 0.247 419 V C 2.007 177.944 176.094 -0.262 0.000 1.051 419 V CA 1.541 63.708 62.300 -0.221 0.000 1.036 419 V CB -0.333 31.359 31.823 -0.218 0.000 0.654 419 V HN 0.442 nan 8.190 nan 0.000 0.451 420 N N 0.745 119.260 118.700 -0.309 0.000 2.120 420 N HA -0.177 4.570 4.740 0.012 0.000 0.188 420 N C 2.004 177.109 175.510 -0.674 0.000 1.024 420 N CA 1.999 54.738 53.050 -0.519 0.000 0.852 420 N CB -0.453 37.843 38.487 -0.319 0.000 1.003 420 N HN 0.590 nan 8.380 nan 0.000 0.424 421 K N 0.713 120.958 120.400 -0.257 0.000 2.103 421 K HA 0.043 4.370 4.320 0.012 0.000 0.207 421 K C 2.091 178.614 176.600 -0.129 0.000 1.048 421 K CA 1.665 57.901 56.287 -0.086 0.000 0.930 421 K CB -1.171 31.215 32.500 -0.190 0.000 0.716 421 K HN 0.354 nan 8.250 nan 0.000 0.444 422 A N -0.143 122.571 122.820 -0.177 0.000 2.066 422 A HA 0.415 4.742 4.320 0.012 0.000 0.218 422 A C 2.393 179.891 177.584 -0.143 0.000 1.157 422 A CA 1.627 53.586 52.037 -0.131 0.000 0.670 422 A CB -0.328 18.603 19.000 -0.114 0.000 0.804 422 A HN 1.190 nan 8.150 nan 0.000 0.453 423 L N -1.086 119.990 121.223 -0.246 0.000 2.769 423 L HA 0.389 4.736 4.340 0.012 0.000 0.240 423 L C 0.703 177.436 176.870 -0.228 0.000 1.163 423 L CA -0.130 54.570 54.840 -0.233 0.000 0.962 423 L CB -1.247 40.653 42.059 -0.265 0.000 1.258 423 L HN 0.451 nan 8.230 nan 0.000 0.513 424 H N 0.098 119.123 119.070 -0.075 0.000 2.481 424 H HA 0.628 5.192 4.556 0.012 0.000 0.339 424 H C -0.126 175.172 175.328 -0.050 0.000 1.131 424 H CA 0.261 56.269 56.048 -0.067 0.000 1.301 424 H CB 2.028 31.745 29.762 -0.075 0.000 1.476 424 H HN 0.360 nan 8.280 nan 0.000 0.529 425 S N 0.793 116.560 115.700 0.113 0.000 2.454 425 S HA 0.149 4.627 4.470 0.012 0.000 0.306 425 S C 1.257 175.873 174.600 0.027 0.000 1.100 425 S CA -0.208 58.021 58.200 0.049 0.000 1.087 425 S CB 0.710 63.932 63.200 0.038 0.000 1.019 425 S HN 0.734 nan 8.310 nan 0.000 0.480 426 T N 2.395 116.958 114.554 0.016 0.000 2.684 426 T HA -0.064 4.293 4.350 0.012 0.000 0.267 426 T C 0.969 175.672 174.700 0.005 0.000 1.036 426 T CA 1.153 63.254 62.100 0.003 0.000 1.148 426 T CB -0.921 67.948 68.868 0.002 0.000 0.863 426 T HN 0.501 nan 8.240 nan 0.000 0.436 427 V N 3.109 123.032 119.914 0.015 0.000 2.617 427 V HA 0.088 4.215 4.120 0.012 0.000 0.304 427 V C 0.754 176.864 176.094 0.027 0.000 1.040 427 V CA -0.598 61.715 62.300 0.022 0.000 1.149 427 V CB -0.092 31.752 31.823 0.034 0.000 0.914 427 V HN 0.481 nan 8.190 nan 0.000 0.487 428 K N 3.726 124.140 120.400 0.024 0.000 2.336 428 K HA 0.085 4.412 4.320 0.012 0.000 0.262 428 K C 0.078 176.717 176.600 0.064 0.000 0.992 428 K CA -0.165 56.142 56.287 0.032 0.000 0.927 428 K CB 0.401 32.914 32.500 0.021 0.000 0.956 428 K HN 0.821 nan 8.250 nan 0.000 0.495 429 Q N 2.436 122.287 119.800 0.086 0.000 2.333 429 Q HA 0.029 4.377 4.340 0.012 0.000 0.265 429 Q C -0.003 176.115 176.000 0.196 0.000 0.989 429 Q CA -0.607 55.279 55.803 0.138 0.000 0.842 429 Q CB 1.063 29.879 28.738 0.130 0.000 1.262 429 Q HN 0.823 nan 8.270 nan 0.000 0.451 430 H N 2.669 121.800 119.070 0.102 0.000 2.260 430 H HA 0.219 4.782 4.556 0.012 0.000 0.304 430 H C -0.324 175.066 175.328 0.103 0.000 1.059 430 H CA 1.175 57.278 56.048 0.091 0.000 1.305 430 H CB 0.506 30.319 29.762 0.086 0.000 1.388 430 H HN 0.472 nan 8.280 nan 0.000 0.496 431 S N -1.144 114.597 115.700 0.069 0.000 2.667 431 S HA 0.529 5.006 4.470 0.012 0.000 0.292 431 S C -1.358 173.300 174.600 0.096 0.000 1.126 431 S CA -0.299 57.834 58.200 -0.112 0.000 0.881 431 S CB 1.987 64.956 63.200 -0.385 0.000 1.132 431 S HN 0.373 nan 8.310 nan 0.000 0.492 432 F N -0.663 119.310 119.950 0.039 0.000 2.613 432 F HA 0.823 5.357 4.527 0.012 0.000 0.314 432 F C -1.472 174.328 175.800 -0.001 0.000 1.075 432 F CA -1.293 56.699 58.000 -0.013 0.000 0.945 432 F CB 0.650 39.616 39.000 -0.056 0.000 1.310 432 F HN 0.353 nan 8.300 nan 0.000 0.467 433 I N 1.974 122.686 120.570 0.237 0.000 2.410 433 I HA 0.566 4.743 4.170 0.012 0.000 0.286 433 I C 0.106 176.301 176.117 0.130 0.000 1.009 433 I CA -0.813 60.592 61.300 0.176 0.000 1.111 433 I CB 1.715 39.701 38.000 -0.024 0.000 1.262 433 I HN 0.978 nan 8.210 nan 0.000 0.443 434 G N 5.688 114.558 108.800 0.116 0.000 2.343 434 G HA2 0.544 4.511 3.960 0.012 0.000 0.319 434 G HA3 0.544 4.511 3.960 0.012 0.000 0.319 434 G C -0.599 174.123 174.900 -0.296 0.000 1.126 434 G CA -0.352 44.526 45.100 -0.369 0.000 0.889 434 G HN 0.334 nan 8.290 nan 0.000 0.457 435 V N 3.856 123.592 119.914 -0.296 0.000 2.348 435 V HA 0.186 4.314 4.120 0.012 0.000 0.270 435 V C 0.104 176.104 176.094 -0.156 0.000 1.037 435 V CA -0.788 61.441 62.300 -0.118 0.000 0.872 435 V CB 1.002 32.812 31.823 -0.021 0.000 1.002 435 V HN 0.613 nan 8.190 nan 0.000 0.464 436 L N 4.685 125.925 121.223 0.029 0.000 2.313 436 L HA 0.414 4.761 4.340 0.012 0.000 0.282 436 L C 0.104 176.983 176.870 0.015 0.000 1.092 436 L CA 0.484 55.408 54.840 0.141 0.000 0.831 436 L CB 0.721 42.896 42.059 0.193 0.000 1.159 436 L HN 0.616 nan 8.230 nan 0.000 0.442 437 D N 6.136 126.514 120.400 -0.038 0.000 2.467 437 D HA 0.282 4.929 4.640 0.012 0.000 0.220 437 D C -0.679 175.493 176.300 -0.212 0.000 1.103 437 D CA -0.009 53.926 54.000 -0.107 0.000 0.886 437 D CB 0.373 41.100 40.800 -0.122 0.000 1.025 437 D HN 0.556 nan 8.370 nan 0.000 0.514 438 I N 3.035 123.483 120.570 -0.202 0.000 2.957 438 I HA 0.420 4.598 4.170 0.012 0.000 0.310 438 I C -0.283 175.685 176.117 -0.249 0.000 1.063 438 I CA -1.125 59.964 61.300 -0.351 0.000 1.033 438 I CB 1.664 39.490 38.000 -0.291 0.000 1.230 438 I HN 0.241 nan 8.210 nan 0.000 0.447 439 Y N 2.519 122.773 120.300 -0.077 0.000 2.240 439 Y HA 0.755 5.312 4.550 0.012 0.000 0.341 439 Y C 0.600 176.451 175.900 -0.081 0.000 1.326 439 Y CA -0.442 57.618 58.100 -0.066 0.000 1.569 439 Y CB -0.109 38.316 38.460 -0.059 0.000 1.426 439 Y HN 0.490 nan 8.280 nan 0.000 0.587 440 G N -0.719 108.188 108.800 0.180 0.000 3.140 440 G HA2 0.489 4.456 3.960 0.012 0.000 0.271 440 G HA3 0.489 4.456 3.960 0.012 0.000 0.271 440 G C -1.754 173.130 174.900 -0.026 0.000 1.370 440 G CA -1.405 43.737 45.100 0.070 0.000 1.014 440 G HN 0.537 nan 8.290 nan 0.000 0.541 441 F N 0.988 120.906 119.950 -0.054 0.000 2.539 441 F HA 0.155 4.689 4.527 0.013 0.000 0.393 441 F C 1.129 176.835 175.800 -0.157 0.000 1.032 441 F CA 0.394 58.320 58.000 -0.123 0.000 1.120 441 F CB 0.475 39.411 39.000 -0.107 0.000 1.014 441 F HN 0.354 nan 8.300 nan 0.000 0.546 442 E N 2.013 122.130 120.200 -0.139 0.000 2.343 442 E HA 0.408 4.765 4.350 0.012 0.000 0.269 442 E C -0.835 175.616 176.600 -0.249 0.000 1.047 442 E CA -0.282 55.961 56.400 -0.262 0.000 0.874 442 E CB 0.846 30.264 29.700 -0.470 0.000 1.033 442 E HN 0.568 nan 8.360 nan 0.000 0.409 443 T N 4.602 119.004 114.554 -0.253 0.000 3.634 443 T HA 0.198 4.555 4.350 0.012 0.000 0.319 443 T C -1.017 173.703 174.700 0.033 0.000 0.773 443 T CA -0.625 61.373 62.100 -0.171 0.000 1.085 443 T CB -0.237 68.578 68.868 -0.088 0.000 1.025 443 T HN 0.229 nan 8.240 nan 0.000 0.483 444 F N 1.490 121.398 119.950 -0.069 0.000 2.112 444 F HA 0.464 4.998 4.527 0.012 0.000 0.268 444 F C 2.073 177.833 175.800 -0.066 0.000 1.100 444 F CA -1.020 56.946 58.000 -0.058 0.000 1.170 444 F CB 0.177 39.151 39.000 -0.042 0.000 1.714 444 F HN 0.345 nan 8.300 nan 0.000 0.525 445 E N -0.098 120.204 120.200 0.170 0.000 2.057 445 E HA 0.034 4.392 4.350 0.012 0.000 0.190 445 E C 0.505 177.135 176.600 0.051 0.000 0.969 445 E CA 0.828 57.264 56.400 0.060 0.000 0.812 445 E CB 0.068 29.784 29.700 0.027 0.000 0.777 445 E HN 0.091 nan 8.360 nan 0.000 0.455 446 I N 3.389 124.013 120.570 0.090 0.000 2.337 446 I HA 0.128 4.305 4.170 0.012 0.000 0.291 446 I C -0.096 176.085 176.117 0.105 0.000 1.046 446 I CA -0.282 61.069 61.300 0.085 0.000 1.324 446 I CB 0.191 38.249 38.000 0.097 0.000 1.409 446 I HN -0.139 nan 8.210 nan 0.000 0.494 447 N N 4.353 123.070 118.700 0.029 0.000 2.400 447 N HA 0.402 5.150 4.740 0.012 0.000 0.288 447 N C -0.182 175.420 175.510 0.153 0.000 1.024 447 N CA -0.131 52.923 53.050 0.006 0.000 0.894 447 N CB 2.464 40.805 38.487 -0.243 0.000 1.173 447 N HN 0.515 nan 8.380 nan 0.000 0.487 448 S N 0.378 116.152 115.700 0.123 0.000 2.894 448 S HA 0.384 4.862 4.470 0.012 0.000 0.298 448 S C 0.846 175.354 174.600 -0.153 0.000 1.054 448 S CA -0.529 57.650 58.200 -0.034 0.000 0.903 448 S CB 0.207 63.315 63.200 -0.154 0.000 1.356 448 S HN 0.425 nan 8.310 nan 0.000 0.626 449 F N 2.012 121.437 119.950 -0.874 0.000 2.134 449 F HA -0.003 4.531 4.527 0.012 0.000 0.299 449 F C 1.950 177.610 175.800 -0.232 0.000 1.097 449 F CA 2.335 59.914 58.000 -0.702 0.000 1.264 449 F CB -0.566 37.948 39.000 -0.810 0.000 1.001 449 F HN 0.633 nan 8.300 nan 0.000 0.479 450 E N 0.005 120.083 120.200 -0.204 0.000 2.097 450 E HA -0.281 4.076 4.350 0.012 0.000 0.196 450 E C 2.072 178.508 176.600 -0.274 0.000 1.000 450 E CA 1.876 58.127 56.400 -0.248 0.000 0.804 450 E CB -0.342 29.288 29.700 -0.117 0.000 0.740 450 E HN 0.417 nan 8.360 nan 0.000 0.454 451 Q N -0.517 119.190 119.800 -0.154 0.000 2.083 451 Q HA -0.044 4.304 4.340 0.012 0.000 0.198 451 Q C 1.837 177.845 176.000 0.013 0.000 0.969 451 Q CA 0.980 56.702 55.803 -0.137 0.000 0.838 451 Q CB -0.401 28.284 28.738 -0.087 0.000 0.900 451 Q HN 0.299 nan 8.270 nan 0.000 0.436 452 F N 0.147 120.121 119.950 0.040 0.000 2.091 452 F HA -0.334 4.200 4.527 0.012 0.000 0.299 452 F C 1.979 177.679 175.800 -0.167 0.000 1.103 452 F CA 1.416 59.384 58.000 -0.054 0.000 1.228 452 F CB -0.476 38.439 39.000 -0.142 0.000 0.984 452 F HN 0.090 nan 8.300 nan 0.000 0.477 453 C N 0.536 119.638 119.300 -0.330 0.000 2.413 453 C HA -0.208 4.259 4.460 0.012 0.000 0.276 453 C C 2.857 177.667 174.990 -0.300 0.000 1.236 453 C CA 1.235 59.868 59.018 -0.641 0.000 1.735 453 C CB -1.337 25.529 27.740 -1.456 0.000 2.031 453 C HN 0.535 nan 8.230 nan 0.000 0.474 454 I N 1.317 121.674 120.570 -0.356 0.000 2.179 454 I HA -0.191 3.986 4.170 0.012 0.000 0.242 454 I C 1.872 177.800 176.117 -0.315 0.000 1.088 454 I CA 1.631 62.696 61.300 -0.392 0.000 1.357 454 I CB -0.466 37.106 38.000 -0.713 0.000 1.051 454 I HN 0.401 nan 8.210 nan 0.000 0.409 455 N N -0.296 118.200 118.700 -0.341 0.000 2.457 455 N HA -0.173 4.575 4.740 0.012 0.000 0.180 455 N C 1.531 176.901 175.510 -0.233 0.000 1.050 455 N CA 0.551 53.315 53.050 -0.478 0.000 0.906 455 N CB -0.319 37.883 38.487 -0.475 0.000 0.968 455 N HN 0.365 nan 8.380 nan 0.000 0.445 456 Y N 1.765 121.911 120.300 -0.257 0.000 2.109 456 Y HA 0.006 4.564 4.550 0.012 0.000 0.285 456 Y C 2.207 178.091 175.900 -0.026 0.000 1.131 456 Y CA 1.295 59.317 58.100 -0.129 0.000 1.121 456 Y CB -0.956 37.410 38.460 -0.158 0.000 0.987 456 Y HN 0.034 nan 8.280 nan 0.000 0.495 457 A N 0.980 123.696 122.820 -0.175 0.000 1.903 457 A HA -0.293 4.035 4.320 0.012 0.000 0.219 457 A C 2.217 179.668 177.584 -0.221 0.000 1.191 457 A CA 2.151 54.049 52.037 -0.232 0.000 0.638 457 A CB -1.022 17.984 19.000 0.010 0.000 0.823 457 A HN 0.668 nan 8.150 nan 0.000 0.451 458 N N -0.587 117.931 118.700 -0.304 0.000 2.381 458 N HA -0.100 4.647 4.740 0.012 0.000 0.182 458 N C 1.476 176.822 175.510 -0.273 0.000 1.025 458 N CA 1.000 53.781 53.050 -0.449 0.000 0.888 458 N CB -0.144 37.658 38.487 -1.143 0.000 0.965 458 N HN 0.548 nan 8.380 nan 0.000 0.438 459 E N 0.696 120.822 120.200 -0.123 0.000 2.216 459 E HA -0.051 4.306 4.350 0.012 0.000 0.192 459 E C 1.637 178.242 176.600 0.007 0.000 0.988 459 E CA 0.468 56.910 56.400 0.070 0.000 0.834 459 E CB 0.182 30.020 29.700 0.230 0.000 0.772 459 E HN 0.198 nan 8.360 nan 0.000 0.479 460 K N 0.783 121.144 120.400 -0.064 0.000 2.057 460 K HA -0.036 4.291 4.320 0.012 0.000 0.206 460 K C 2.274 178.839 176.600 -0.058 0.000 1.050 460 K CA 0.594 56.838 56.287 -0.071 0.000 0.935 460 K CB -0.296 32.109 32.500 -0.160 0.000 0.715 460 K HN 0.191 nan 8.250 nan 0.000 0.439 461 L N 0.342 121.517 121.223 -0.080 0.000 2.109 461 L HA -0.118 4.229 4.340 0.012 0.000 0.207 461 L C 2.250 179.107 176.870 -0.020 0.000 1.086 461 L CA 0.801 55.618 54.840 -0.037 0.000 0.760 461 L CB -0.189 41.839 42.059 -0.052 0.000 0.910 461 L HN 0.132 nan 8.230 nan 0.000 0.437 462 Q N -0.306 119.433 119.800 -0.102 0.000 2.482 462 Q HA -0.135 4.212 4.340 0.012 0.000 0.209 462 Q C 1.829 177.739 176.000 -0.151 0.000 0.961 462 Q CA 0.714 56.381 55.803 -0.227 0.000 0.945 462 Q CB 0.181 28.635 28.738 -0.473 0.000 1.012 462 Q HN 0.387 nan 8.270 nan 0.000 0.515 463 Q N -0.857 118.924 119.800 -0.031 0.000 2.287 463 Q HA -0.107 4.241 4.340 0.012 0.000 0.201 463 Q C 1.801 177.874 176.000 0.122 0.000 0.946 463 Q CA 0.604 56.429 55.803 0.038 0.000 0.868 463 Q CB 0.062 28.827 28.738 0.044 0.000 0.967 463 Q HN 0.536 nan 8.270 nan 0.000 0.516 464 Q N -0.052 119.818 119.800 0.116 0.000 2.045 464 Q HA -0.236 4.112 4.340 0.012 0.000 0.206 464 Q C 1.918 178.060 176.000 0.237 0.000 0.991 464 Q CA 2.115 58.017 55.803 0.165 0.000 0.851 464 Q CB -0.395 28.435 28.738 0.154 0.000 0.911 464 Q HN 0.404 nan 8.270 nan 0.000 0.418 465 F N 1.343 121.332 119.950 0.065 0.000 2.095 465 F HA -0.248 4.286 4.527 0.012 0.000 0.298 465 F C 1.805 177.651 175.800 0.077 0.000 1.104 465 F CA 1.963 59.943 58.000 -0.033 0.000 1.232 465 F CB -0.398 38.343 39.000 -0.432 0.000 0.987 465 F HN 0.188 nan 8.300 nan 0.000 0.475 466 N N 0.332 119.167 118.700 0.224 0.000 2.094 466 N HA -0.231 4.517 4.740 0.012 0.000 0.191 466 N C 1.875 177.592 175.510 0.346 0.000 1.023 466 N CA 2.032 55.218 53.050 0.227 0.000 0.857 466 N CB -0.393 38.182 38.487 0.147 0.000 1.013 466 N HN 0.402 nan 8.380 nan 0.000 0.426 467 M N -0.783 119.017 119.600 0.333 0.000 2.062 467 M HA -0.160 4.328 4.480 0.012 0.000 0.259 467 M C 2.099 178.537 176.300 0.231 0.000 1.076 467 M CA 1.302 56.776 55.300 0.290 0.000 1.122 467 M CB -0.597 32.110 32.600 0.179 0.000 1.312 467 M HN 0.303 nan 8.290 nan 0.000 0.412 468 H N 0.100 119.215 119.070 0.076 0.000 2.297 468 H HA -0.224 4.340 4.556 0.012 0.000 0.289 468 H C 1.992 177.319 175.328 -0.001 0.000 1.105 468 H CA 2.471 58.538 56.048 0.032 0.000 1.219 468 H CB -0.266 29.522 29.762 0.044 0.000 1.351 468 H HN 0.155 nan 8.280 nan 0.000 0.481 469 V N 0.680 120.640 119.914 0.076 0.000 2.343 469 V HA -0.242 3.885 4.120 0.012 0.000 0.247 469 V C 2.487 178.670 176.094 0.147 0.000 1.051 469 V CA 1.874 64.194 62.300 0.034 0.000 1.036 469 V CB -0.910 30.829 31.823 -0.139 0.000 0.654 469 V HN 0.302 nan 8.190 nan 0.000 0.451 470 F N 1.825 121.820 119.950 0.076 0.000 2.126 470 F HA -0.199 4.336 4.527 0.012 0.000 0.299 470 F C 2.374 178.171 175.800 -0.006 0.000 1.096 470 F CA 2.367 60.415 58.000 0.080 0.000 1.255 470 F CB -0.548 38.513 39.000 0.101 0.000 0.997 470 F HN 0.118 nan 8.300 nan 0.000 0.479 471 K N 0.692 121.114 120.400 0.037 0.000 2.057 471 K HA -0.046 4.282 4.320 0.012 0.000 0.206 471 K C 2.008 178.538 176.600 -0.115 0.000 1.050 471 K CA 1.771 58.006 56.287 -0.087 0.000 0.935 471 K CB -1.495 30.954 32.500 -0.085 0.000 0.715 471 K HN 0.502 nan 8.250 nan 0.000 0.439 472 L N 0.333 121.500 121.223 -0.094 0.000 2.201 472 L HA -0.119 4.228 4.340 0.012 0.000 0.212 472 L C 2.572 179.448 176.870 0.009 0.000 1.105 472 L CA 0.880 55.691 54.840 -0.048 0.000 0.775 472 L CB -0.228 41.821 42.059 -0.017 0.000 0.913 472 L HN 0.431 nan 8.230 nan 0.000 0.440 473 E N -0.008 120.194 120.200 0.005 0.000 2.051 473 E HA -0.152 4.205 4.350 0.012 0.000 0.189 473 E C 2.166 178.836 176.600 0.116 0.000 0.979 473 E CA 0.728 57.191 56.400 0.104 0.000 0.803 473 E CB -0.050 29.699 29.700 0.082 0.000 0.761 473 E HN 0.505 nan 8.360 nan 0.000 0.451 474 Q N 0.753 120.477 119.800 -0.127 0.000 1.998 474 Q HA -0.226 4.121 4.340 0.012 0.000 0.209 474 Q C 2.142 178.145 176.000 0.006 0.000 1.002 474 Q CA 1.576 57.298 55.803 -0.135 0.000 0.858 474 Q CB -0.317 28.270 28.738 -0.251 0.000 0.932 474 Q HN 0.396 nan 8.270 nan 0.000 0.416 475 E N 0.368 120.559 120.200 -0.015 0.000 2.065 475 E HA -0.266 4.091 4.350 0.012 0.000 0.201 475 E C 1.989 178.617 176.600 0.047 0.000 1.016 475 E CA 1.530 57.933 56.400 0.005 0.000 0.818 475 E CB -0.118 29.575 29.700 -0.013 0.000 0.749 475 E HN 0.272 nan 8.360 nan 0.000 0.453 476 E N 0.334 120.583 120.200 0.082 0.000 2.077 476 E HA -0.192 4.165 4.350 0.012 0.000 0.193 476 E C 1.744 178.412 176.600 0.113 0.000 0.989 476 E CA 1.200 57.662 56.400 0.103 0.000 0.800 476 E CB -0.372 29.401 29.700 0.122 0.000 0.746 476 E HN 0.336 nan 8.360 nan 0.000 0.452 477 Y N -0.056 120.273 120.300 0.050 0.000 2.274 477 Y HA -0.127 4.430 4.550 0.012 0.000 0.290 477 Y C 2.232 178.084 175.900 -0.079 0.000 1.145 477 Y CA 1.679 59.772 58.100 -0.011 0.000 1.203 477 Y CB -0.049 38.398 38.460 -0.022 0.000 0.984 477 Y HN 0.124 nan 8.280 nan 0.000 0.533 478 M N -0.443 119.211 119.600 0.090 0.000 2.123 478 M HA -0.152 4.335 4.480 0.012 0.000 0.263 478 M C 2.570 178.867 176.300 -0.005 0.000 1.069 478 M CA 1.792 57.106 55.300 0.024 0.000 1.133 478 M CB -0.581 32.025 32.600 0.011 0.000 1.356 478 M HN 0.140 nan 8.290 nan 0.000 0.415 479 K N 0.739 121.141 120.400 0.003 0.000 2.286 479 K HA -0.154 4.173 4.320 0.012 0.000 0.203 479 K C 1.389 177.974 176.600 -0.024 0.000 1.045 479 K CA 1.605 57.890 56.287 -0.002 0.000 0.935 479 K CB -0.797 31.712 32.500 0.015 0.000 0.737 479 K HN 0.506 nan 8.250 nan 0.000 0.460 480 E N -0.543 119.614 120.200 -0.071 0.000 2.538 480 E HA 0.049 4.406 4.350 0.012 0.000 0.207 480 E C -0.673 175.839 176.600 -0.146 0.000 1.002 480 E CA -0.032 56.289 56.400 -0.132 0.000 0.952 480 E CB 0.604 30.132 29.700 -0.287 0.000 1.031 480 E HN 0.684 nan 8.360 nan 0.000 0.476 481 Q N 0.590 120.333 119.800 -0.095 0.000 2.454 481 Q HA -0.172 4.176 4.340 0.012 0.000 0.341 481 Q C -0.585 175.355 176.000 -0.100 0.000 1.437 481 Q CA 0.650 56.410 55.803 -0.072 0.000 0.935 481 Q CB -1.645 27.062 28.738 -0.052 0.000 1.164 481 Q HN 0.323 nan 8.270 nan 0.000 0.373 482 I N -0.296 120.218 120.570 -0.094 0.000 2.509 482 I HA 0.411 4.589 4.170 0.012 0.000 0.293 482 I C -2.044 174.099 176.117 0.044 0.000 1.020 482 I CA -2.849 58.401 61.300 -0.083 0.000 1.088 482 I CB 1.715 39.554 38.000 -0.268 0.000 1.267 482 I HN -0.104 nan 8.210 nan 0.000 0.430 483 P HA -0.149 nan 4.420 nan 0.000 0.253 483 P C 0.736 178.013 177.300 -0.038 0.000 1.159 483 P CA 0.693 63.789 63.100 -0.006 0.000 0.779 483 P CB -0.115 31.580 31.700 -0.009 0.000 0.745 484 W N 2.623 123.884 121.300 -0.066 0.000 2.961 484 W HA -0.035 4.632 4.660 0.012 0.000 0.240 484 W C 1.409 177.812 176.519 -0.195 0.000 1.305 484 W CA 0.632 57.877 57.345 -0.168 0.000 1.465 484 W CB -1.355 28.038 29.460 -0.111 0.000 1.135 484 W HN 0.429 nan 8.180 nan 0.000 0.688 485 T N -3.216 111.273 114.554 -0.108 0.000 3.273 485 T HA 0.386 4.743 4.350 0.012 0.000 0.254 485 T C 0.985 175.663 174.700 -0.038 0.000 1.002 485 T CA 0.711 62.777 62.100 -0.057 0.000 0.913 485 T CB -0.654 68.204 68.868 -0.017 0.000 1.056 485 T HN 1.079 nan 8.240 nan 0.000 0.576 486 L N 0.513 121.680 121.223 -0.094 0.000 3.017 486 L HA 0.759 5.106 4.340 0.012 0.000 0.255 486 L C 0.371 177.237 176.870 -0.007 0.000 1.247 486 L CA -0.555 54.290 54.840 0.009 0.000 1.038 486 L CB -0.740 41.392 42.059 0.121 0.000 1.380 486 L HN 0.580 nan 8.230 nan 0.000 0.548 487 I N -0.119 120.417 120.570 -0.057 0.000 2.495 487 I HA 0.443 4.620 4.170 0.012 0.000 0.277 487 I C -1.109 175.146 176.117 0.230 0.000 1.045 487 I CA -0.956 60.361 61.300 0.029 0.000 1.135 487 I CB 1.172 39.055 38.000 -0.195 0.000 1.241 487 I HN 0.045 nan 8.210 nan 0.000 0.469 488 D N 5.472 125.977 120.400 0.174 0.000 2.343 488 D HA 0.126 4.773 4.640 0.012 0.000 0.255 488 D C -0.562 175.801 176.300 0.105 0.000 1.187 488 D CA 0.176 54.217 54.000 0.069 0.000 0.875 488 D CB 1.084 41.817 40.800 -0.112 0.000 1.136 488 D HN 0.221 nan 8.370 nan 0.000 0.469 489 F N 3.312 123.178 119.950 -0.139 0.000 2.411 489 F HA 0.244 4.778 4.527 0.012 0.000 0.350 489 F C -0.786 174.832 175.800 -0.303 0.000 1.114 489 F CA -0.873 56.958 58.000 -0.282 0.000 1.135 489 F CB 0.327 38.869 39.000 -0.764 0.000 1.120 489 F HN 0.199 nan 8.300 nan 0.000 0.495 490 Y N 4.458 124.468 120.300 -0.482 0.000 2.425 490 Y HA 0.205 4.762 4.550 0.012 0.000 0.347 490 Y C -0.055 175.422 175.900 -0.706 0.000 0.976 490 Y CA -0.525 57.340 58.100 -0.392 0.000 1.190 490 Y CB 0.477 38.864 38.460 -0.121 0.000 1.136 490 Y HN 0.470 nan 8.280 nan 0.000 0.517 491 D N 3.267 123.451 120.400 -0.360 0.000 2.359 491 D HA 0.047 4.695 4.640 0.012 0.000 0.230 491 D C 0.348 176.619 176.300 -0.048 0.000 1.118 491 D CA -0.390 53.439 54.000 -0.286 0.000 0.844 491 D CB 0.534 41.298 40.800 -0.059 0.000 1.059 491 D HN 0.582 nan 8.370 nan 0.000 0.493 492 N N 3.461 122.151 118.700 -0.017 0.000 2.327 492 N HA -0.068 4.680 4.740 0.012 0.000 0.231 492 N C 0.884 176.444 175.510 0.084 0.000 1.130 492 N CA -0.113 52.983 53.050 0.076 0.000 0.845 492 N CB 0.627 39.186 38.487 0.120 0.000 1.073 492 N HN 0.324 nan 8.380 nan 0.000 0.496 493 Q N 1.254 121.099 119.800 0.075 0.000 2.123 493 Q HA 0.139 4.487 4.340 0.012 0.000 0.199 493 Q C -0.964 175.084 176.000 0.080 0.000 0.966 493 Q CA 1.398 57.252 55.803 0.085 0.000 0.845 493 Q CB -0.762 28.027 28.738 0.085 0.000 0.907 493 Q HN 0.265 nan 8.270 nan 0.000 0.439 494 P HA -0.193 nan 4.420 nan 0.000 0.216 494 P C 1.337 178.669 177.300 0.054 0.000 1.153 494 P CA 1.390 64.524 63.100 0.057 0.000 0.858 494 P CB -0.273 31.459 31.700 0.053 0.000 0.789 495 C N -0.802 118.538 119.300 0.066 0.000 2.462 495 C HA -0.117 4.351 4.460 0.012 0.000 0.278 495 C C 2.545 177.582 174.990 0.079 0.000 1.253 495 C CA 0.561 59.614 59.018 0.058 0.000 1.713 495 C CB -1.693 26.093 27.740 0.078 0.000 2.049 495 C HN 0.078 nan 8.230 nan 0.000 0.477 496 I N 1.457 122.104 120.570 0.127 0.000 2.181 496 I HA -0.315 3.862 4.170 0.012 0.000 0.247 496 I C 2.299 178.497 176.117 0.134 0.000 1.081 496 I CA 2.508 63.916 61.300 0.180 0.000 1.340 496 I CB -0.787 37.324 38.000 0.185 0.000 1.036 496 I HN 0.585 nan 8.210 nan 0.000 0.417 497 N N 0.233 118.989 118.700 0.094 0.000 2.135 497 N HA -0.154 4.594 4.740 0.012 0.000 0.186 497 N C 1.848 177.379 175.510 0.036 0.000 1.027 497 N CA 0.555 53.650 53.050 0.075 0.000 0.849 497 N CB -0.064 38.463 38.487 0.066 0.000 1.002 497 N HN 0.117 nan 8.380 nan 0.000 0.425 498 L N 1.664 122.883 121.223 -0.006 0.000 2.064 498 L HA -0.203 4.144 4.340 0.012 0.000 0.216 498 L C 1.680 178.525 176.870 -0.042 0.000 1.077 498 L CA 1.654 56.436 54.840 -0.096 0.000 0.766 498 L CB -0.433 41.560 42.059 -0.110 0.000 0.890 498 L HN 0.239 nan 8.230 nan 0.000 0.435 499 I N -1.007 119.561 120.570 -0.003 0.000 2.277 499 I HA -0.186 3.991 4.170 0.012 0.000 0.243 499 I C 2.156 178.231 176.117 -0.069 0.000 1.094 499 I CA 1.485 62.771 61.300 -0.023 0.000 1.393 499 I CB -0.165 37.704 38.000 -0.218 0.000 1.078 499 I HN 0.438 nan 8.210 nan 0.000 0.417 500 E N 0.894 121.075 120.200 -0.031 0.000 2.514 500 E HA 0.354 4.711 4.350 0.012 0.000 0.215 500 E C 0.901 177.565 176.600 0.107 0.000 0.946 500 E CA -0.174 56.247 56.400 0.034 0.000 1.038 500 E CB 0.132 29.930 29.700 0.163 0.000 1.069 500 E HN 0.217 nan 8.360 nan 0.000 0.503 501 A N 1.533 124.411 122.820 0.097 0.000 2.409 501 A HA 0.233 4.560 4.320 0.012 0.000 0.246 501 A C 0.254 177.889 177.584 0.086 0.000 1.099 501 A CA -0.294 51.801 52.037 0.096 0.000 0.789 501 A CB 0.255 19.305 19.000 0.083 0.000 1.053 501 A HN 0.107 nan 8.150 nan 0.000 0.503 502 K N -0.196 120.249 120.400 0.075 0.000 2.336 502 K HA 0.212 4.539 4.320 0.012 0.000 0.262 502 K C 0.787 177.418 176.600 0.051 0.000 0.992 502 K CA 0.512 56.833 56.287 0.056 0.000 0.927 502 K CB -0.036 32.489 32.500 0.042 0.000 0.956 502 K HN 0.627 nan 8.250 nan 0.000 0.495 503 M N -0.769 118.848 119.600 0.028 0.000 2.797 503 M HA -0.211 4.276 4.480 0.012 0.000 0.171 503 M C 0.592 176.941 176.300 0.081 0.000 0.647 503 M CA 1.565 56.864 55.300 -0.001 0.000 0.598 503 M CB -2.892 29.683 32.600 -0.042 0.000 2.180 503 M HN 0.727 nan 8.290 nan 0.000 0.429 504 G N -0.442 108.433 108.800 0.126 0.000 2.537 504 G HA2 0.477 4.444 3.960 0.012 0.000 0.297 504 G HA3 0.477 4.444 3.960 0.012 0.000 0.297 504 G C 0.903 175.886 174.900 0.138 0.000 1.310 504 G CA -0.127 45.076 45.100 0.171 0.000 1.027 504 G HN 0.079 nan 8.290 nan 0.000 0.505 505 V N -0.040 119.929 119.914 0.092 0.000 2.358 505 V HA -0.103 4.024 4.120 0.012 0.000 0.246 505 V C 2.843 179.021 176.094 0.140 0.000 1.047 505 V CA 1.364 63.701 62.300 0.062 0.000 1.035 505 V CB -0.715 31.113 31.823 0.009 0.000 0.658 505 V HN 0.499 nan 8.190 nan 0.000 0.452 506 L N -0.064 121.241 121.223 0.137 0.000 2.217 506 L HA -0.125 4.222 4.340 0.012 0.000 0.211 506 L C 2.248 179.171 176.870 0.088 0.000 1.107 506 L CA 1.586 56.503 54.840 0.128 0.000 0.783 506 L CB -0.520 41.628 42.059 0.147 0.000 0.919 506 L HN 0.384 nan 8.230 nan 0.000 0.442 507 D N 0.376 120.827 120.400 0.086 0.000 2.091 507 D HA -0.138 4.509 4.640 0.012 0.000 0.199 507 D C 2.322 178.646 176.300 0.039 0.000 0.980 507 D CA 1.055 55.088 54.000 0.056 0.000 0.831 507 D CB 0.036 40.868 40.800 0.054 0.000 0.987 507 D HN 0.121 nan 8.370 nan 0.000 0.460 508 L N 0.059 121.328 121.223 0.077 0.000 2.081 508 L HA -0.163 4.184 4.340 0.012 0.000 0.212 508 L C 2.467 179.414 176.870 0.127 0.000 1.080 508 L CA 0.599 55.508 54.840 0.115 0.000 0.754 508 L CB -0.515 41.623 42.059 0.130 0.000 0.893 508 L HN 0.205 nan 8.230 nan 0.000 0.433 509 L N -0.401 120.857 121.223 0.058 0.000 2.083 509 L HA -0.210 4.137 4.340 0.012 0.000 0.209 509 L C 2.081 178.765 176.870 -0.310 0.000 1.083 509 L CA 1.837 56.388 54.840 -0.481 0.000 0.752 509 L CB -0.559 41.142 42.059 -0.597 0.000 0.899 509 L HN 0.222 nan 8.230 nan 0.000 0.433 510 D N -0.903 119.412 120.400 -0.141 0.000 2.224 510 D HA -0.128 4.519 4.640 0.012 0.000 0.205 510 D C 1.818 178.056 176.300 -0.102 0.000 0.965 510 D CA 0.677 54.609 54.000 -0.113 0.000 0.852 510 D CB 0.296 41.061 40.800 -0.058 0.000 0.947 510 D HN 0.440 nan 8.370 nan 0.000 0.494 511 E N 1.083 121.239 120.200 -0.074 0.000 2.008 511 E HA -0.152 4.206 4.350 0.012 0.000 0.191 511 E C 1.958 178.519 176.600 -0.065 0.000 0.986 511 E CA 0.640 57.007 56.400 -0.055 0.000 0.807 511 E CB -0.407 29.277 29.700 -0.027 0.000 0.766 511 E HN 0.143 nan 8.360 nan 0.000 0.450 512 E N 0.357 120.519 120.200 -0.063 0.000 2.284 512 E HA -0.168 4.189 4.350 0.012 0.000 0.200 512 E C 1.979 178.514 176.600 -0.108 0.000 1.008 512 E CA 0.745 57.107 56.400 -0.064 0.000 0.829 512 E CB -0.291 29.385 29.700 -0.039 0.000 0.744 512 E HN 0.182 nan 8.360 nan 0.000 0.491 513 C N 0.602 119.811 119.300 -0.152 0.000 2.476 513 C HA -0.070 4.397 4.460 0.012 0.000 0.278 513 C C 2.102 177.026 174.990 -0.111 0.000 1.274 513 C CA 1.259 60.182 59.018 -0.157 0.000 1.713 513 C CB -0.697 26.930 27.740 -0.188 0.000 2.039 513 C HN 0.522 nan 8.230 nan 0.000 0.484 514 K N 0.043 120.389 120.400 -0.090 0.000 2.505 514 K HA 0.082 4.409 4.320 0.012 0.000 0.192 514 K C 0.229 176.805 176.600 -0.040 0.000 1.025 514 K CA 0.501 56.749 56.287 -0.065 0.000 1.086 514 K CB -0.140 32.324 32.500 -0.060 0.000 0.840 514 K HN 0.362 nan 8.250 nan 0.000 0.514 515 M N 2.953 122.530 119.600 -0.038 0.000 2.185 515 M HA 0.110 4.597 4.480 0.012 0.000 0.357 515 M C -1.588 174.710 176.300 -0.004 0.000 1.260 515 M CA -2.033 53.256 55.300 -0.018 0.000 1.124 515 M CB 0.677 33.266 32.600 -0.018 0.000 1.600 515 M HN -0.127 nan 8.290 nan 0.000 0.467 516 P HA -0.122 nan 4.420 nan 0.000 0.216 516 P C 0.806 178.125 177.300 0.032 0.000 1.153 516 P CA 1.338 64.465 63.100 0.045 0.000 0.848 516 P CB 0.206 31.931 31.700 0.041 0.000 0.787 517 K N -0.150 120.258 120.400 0.013 0.000 2.400 517 K HA 0.134 4.462 4.320 0.012 0.000 0.194 517 K C 1.410 178.014 176.600 0.006 0.000 1.033 517 K CA 0.133 56.425 56.287 0.009 0.000 1.021 517 K CB -0.535 31.967 32.500 0.004 0.000 0.808 517 K HN 0.132 nan 8.250 nan 0.000 0.505 518 G N 1.692 110.492 108.800 0.000 0.000 2.562 518 G HA2 0.114 4.081 3.960 0.012 0.000 0.233 518 G HA3 0.114 4.081 3.960 0.012 0.000 0.233 518 G C -0.020 174.880 174.900 -0.001 0.000 1.266 518 G CA 0.020 45.118 45.100 -0.003 0.000 0.852 518 G HN 0.253 nan 8.290 nan 0.000 0.581 519 S N -0.411 115.300 115.700 0.018 0.000 2.638 519 S HA 0.377 4.855 4.470 0.012 0.000 0.274 519 S C 0.383 175.031 174.600 0.080 0.000 1.157 519 S CA -0.543 57.676 58.200 0.031 0.000 0.826 519 S CB 1.922 65.144 63.200 0.038 0.000 1.139 519 S HN 0.407 nan 8.310 nan 0.000 0.474 520 D N 1.062 121.521 120.400 0.098 0.000 2.149 520 D HA -0.121 4.527 4.640 0.012 0.000 0.198 520 D C 0.870 177.293 176.300 0.205 0.000 0.990 520 D CA 1.534 55.660 54.000 0.210 0.000 0.839 520 D CB -0.285 40.636 40.800 0.201 0.000 0.948 520 D HN 0.594 nan 8.370 nan 0.000 0.460 521 D N 0.150 120.621 120.400 0.118 0.000 2.117 521 D HA -0.103 4.544 4.640 0.012 0.000 0.198 521 D C 2.313 178.634 176.300 0.035 0.000 0.982 521 D CA 1.706 55.751 54.000 0.075 0.000 0.828 521 D CB -0.418 40.422 40.800 0.066 0.000 0.967 521 D HN 0.335 nan 8.370 nan 0.000 0.464 522 T N -2.067 112.517 114.554 0.050 0.000 2.857 522 T HA -0.162 4.195 4.350 0.012 0.000 0.266 522 T C 1.890 176.598 174.700 0.012 0.000 1.048 522 T CA 0.667 62.780 62.100 0.021 0.000 1.139 522 T CB -0.740 68.146 68.868 0.030 0.000 0.874 522 T HN 0.215 nan 8.240 nan 0.000 0.455 523 W N 2.619 123.834 121.300 -0.141 0.000 2.363 523 W HA 0.175 4.842 4.660 0.012 0.000 0.296 523 W C 2.526 178.864 176.519 -0.302 0.000 1.212 523 W CA 0.764 57.987 57.345 -0.204 0.000 1.260 523 W CB -0.688 28.657 29.460 -0.192 0.000 1.131 523 W HN 0.353 nan 8.180 nan 0.000 0.530 524 A N -0.094 122.454 122.820 -0.454 0.000 1.902 524 A HA -0.252 4.075 4.320 0.012 0.000 0.217 524 A C 1.916 178.877 177.584 -1.040 0.000 1.181 524 A CA 2.091 53.632 52.037 -0.827 0.000 0.623 524 A CB -0.956 17.805 19.000 -0.398 0.000 0.818 524 A HN 0.417 nan 8.150 nan 0.000 0.443 525 Q N -0.044 119.456 119.800 -0.500 0.000 2.083 525 Q HA -0.087 4.260 4.340 0.012 0.000 0.198 525 Q C 1.978 177.807 176.000 -0.285 0.000 0.969 525 Q CA 2.112 57.754 55.803 -0.269 0.000 0.838 525 Q CB -0.345 28.372 28.738 -0.036 0.000 0.900 525 Q HN 0.608 nan 8.270 nan 0.000 0.436 526 K N -0.443 119.785 120.400 -0.287 0.000 2.127 526 K HA -0.159 4.169 4.320 0.012 0.000 0.208 526 K C 1.880 178.231 176.600 -0.415 0.000 1.047 526 K CA 1.415 57.536 56.287 -0.276 0.000 0.927 526 K CB -0.184 32.201 32.500 -0.191 0.000 0.716 526 K HN 0.266 nan 8.250 nan 0.000 0.450 527 L N -0.487 120.349 121.223 -0.646 0.000 2.072 527 L HA -0.185 4.162 4.340 0.012 0.000 0.205 527 L C 2.137 178.722 176.870 -0.474 0.000 1.079 527 L CA 0.941 55.373 54.840 -0.681 0.000 0.752 527 L CB -0.481 41.017 42.059 -0.934 0.000 0.906 527 L HN 0.193 nan 8.230 nan 0.000 0.436 528 Y N 0.176 120.338 120.300 -0.230 0.000 2.133 528 Y HA -0.186 4.371 4.550 0.012 0.000 0.287 528 Y C 2.596 178.400 175.900 -0.161 0.000 1.134 528 Y CA 0.557 58.597 58.100 -0.101 0.000 1.133 528 Y CB -1.238 37.211 38.460 -0.019 0.000 0.987 528 Y HN 0.203 nan 8.280 nan 0.000 0.502 529 N N -0.328 118.365 118.700 -0.012 0.000 2.021 529 N HA -0.178 4.570 4.740 0.012 0.000 0.198 529 N C 1.847 177.254 175.510 -0.170 0.000 1.041 529 N CA 2.279 55.283 53.050 -0.076 0.000 0.862 529 N CB -1.059 37.374 38.487 -0.090 0.000 1.048 529 N HN 0.315 nan 8.380 nan 0.000 0.427 530 T N 0.159 114.524 114.554 -0.314 0.000 2.821 530 T HA -0.064 4.293 4.350 0.012 0.000 0.267 530 T C 1.169 175.531 174.700 -0.562 0.000 1.046 530 T CA 1.158 62.963 62.100 -0.491 0.000 1.139 530 T CB 0.016 68.455 68.868 -0.716 0.000 0.871 530 T HN 0.368 nan 8.240 nan 0.000 0.454 531 H N -1.298 117.561 119.070 -0.351 0.000 2.545 531 H HA 0.336 4.899 4.556 0.012 0.000 0.251 531 H C 0.440 175.604 175.328 -0.275 0.000 0.934 531 H CA -0.544 55.233 56.048 -0.452 0.000 1.116 531 H CB -0.684 28.487 29.762 -0.985 0.000 1.439 531 H HN 0.161 nan 8.280 nan 0.000 0.445 532 L N 3.602 124.799 121.223 -0.043 0.000 2.706 532 L HA -0.129 4.218 4.340 0.012 0.000 0.282 532 L C 0.614 177.555 176.870 0.118 0.000 1.219 532 L CA 0.564 55.539 54.840 0.224 0.000 0.935 532 L CB -0.174 42.032 42.059 0.245 0.000 1.204 532 L HN 0.390 nan 8.230 nan 0.000 0.491 533 N N 1.502 120.285 118.700 0.137 0.000 2.319 533 N HA -0.287 4.460 4.740 0.012 0.000 0.215 533 N C 1.155 176.702 175.510 0.061 0.000 1.091 533 N CA 1.868 54.966 53.050 0.079 0.000 2.762 533 N CB -0.953 37.562 38.487 0.047 0.000 0.823 533 N HN 0.548 nan 8.380 nan 0.000 0.453 534 K N 0.776 121.204 120.400 0.047 0.000 2.442 534 K HA 0.088 4.416 4.320 0.012 0.000 0.199 534 K C 0.533 177.168 176.600 0.059 0.000 1.044 534 K CA 0.814 57.125 56.287 0.039 0.000 0.941 534 K CB 0.026 32.536 32.500 0.017 0.000 0.759 534 K HN 0.580 nan 8.250 nan 0.000 0.472 535 C N -1.952 117.396 119.300 0.080 0.000 2.811 535 C HA 0.667 5.134 4.460 0.012 0.000 0.352 535 C C 0.764 175.823 174.990 0.114 0.000 1.098 535 C CA -0.718 58.349 59.018 0.081 0.000 1.295 535 C CB 1.241 29.014 27.740 0.054 0.000 1.758 535 C HN 0.308 nan 8.230 nan 0.000 0.488 536 A N 3.856 126.728 122.820 0.088 0.000 2.178 536 A HA 0.240 4.567 4.320 0.012 0.000 0.211 536 A C 1.402 179.039 177.584 0.087 0.000 1.157 536 A CA 0.593 52.679 52.037 0.083 0.000 0.780 536 A CB -0.181 18.853 19.000 0.058 0.000 0.828 536 A HN 0.885 nan 8.150 nan 0.000 0.476 537 L N -1.464 119.816 121.223 0.094 0.000 2.599 537 L HA 0.238 4.586 4.340 0.012 0.000 0.230 537 L C 0.202 177.161 176.870 0.148 0.000 1.141 537 L CA 0.130 55.021 54.840 0.086 0.000 0.877 537 L CB -0.182 41.911 42.059 0.056 0.000 1.009 537 L HN 0.450 nan 8.230 nan 0.000 0.447 538 F N 0.697 120.659 119.950 0.020 0.000 2.529 538 F HA 0.474 5.008 4.527 0.012 0.000 0.320 538 F C -0.027 175.821 175.800 0.080 0.000 1.118 538 F CA -0.552 57.483 58.000 0.057 0.000 0.915 538 F CB 1.362 40.370 39.000 0.013 0.000 1.161 538 F HN -0.112 nan 8.300 nan 0.000 0.445 539 E N 3.463 123.449 120.200 -0.357 0.000 2.446 539 E HA 0.405 4.762 4.350 0.012 0.000 0.267 539 E C -1.751 174.678 176.600 -0.284 0.000 0.955 539 E CA -1.453 54.847 56.400 -0.167 0.000 0.842 539 E CB 2.826 32.475 29.700 -0.084 0.000 1.504 539 E HN 0.404 nan 8.360 nan 0.000 0.438 540 K N 1.472 121.800 120.400 -0.120 0.000 2.535 540 K HA 0.358 4.686 4.320 0.012 0.000 0.250 540 K C -2.827 173.721 176.600 -0.087 0.000 0.948 540 K CA -1.948 54.276 56.287 -0.106 0.000 0.796 540 K CB 1.626 34.000 32.500 -0.209 0.000 1.216 540 K HN 0.141 nan 8.250 nan 0.000 0.432 541 P HA -0.040 nan 4.420 nan 0.000 0.261 541 P C 0.028 177.295 177.300 -0.056 0.000 1.173 541 P CA 0.201 63.275 63.100 -0.042 0.000 0.760 541 P CB 0.589 32.281 31.700 -0.013 0.000 0.783 542 R N 2.801 123.273 120.500 -0.047 0.000 2.115 542 R HA -0.036 4.312 4.340 0.012 0.000 0.230 542 R C 1.020 177.296 176.300 -0.040 0.000 1.111 542 R CA 1.172 57.243 56.100 -0.048 0.000 0.976 542 R CB -0.161 30.117 30.300 -0.036 0.000 0.870 542 R HN 0.476 nan 8.270 nan 0.000 0.445 543 L N -0.133 121.075 121.223 -0.025 0.000 2.965 543 L HA 0.280 4.628 4.340 0.012 0.000 0.254 543 L C 0.062 176.932 176.870 0.000 0.000 1.220 543 L CA -0.352 54.480 54.840 -0.013 0.000 1.023 543 L CB 1.060 43.114 42.059 -0.008 0.000 1.355 543 L HN -0.043 nan 8.230 nan 0.000 0.545 544 S N -0.282 115.419 115.700 0.002 0.000 2.548 544 S HA 0.455 4.932 4.470 0.012 0.000 0.286 544 S C 0.047 174.676 174.600 0.047 0.000 1.098 544 S CA -0.595 57.626 58.200 0.035 0.000 0.930 544 S CB 1.395 64.627 63.200 0.052 0.000 1.070 544 S HN 0.195 nan 8.310 nan 0.000 0.480 545 N N 1.870 120.631 118.700 0.101 0.000 2.235 545 N HA 0.188 4.935 4.740 0.012 0.000 0.231 545 N C 0.209 175.884 175.510 0.275 0.000 1.177 545 N CA 0.036 53.208 53.050 0.203 0.000 0.874 545 N CB 1.216 39.797 38.487 0.156 0.000 1.097 545 N HN 0.678 nan 8.380 nan 0.000 0.518 546 K N -0.010 120.514 120.400 0.207 0.000 2.592 546 K HA 0.677 5.005 4.320 0.012 0.000 0.203 546 K C -0.085 176.632 176.600 0.194 0.000 1.070 546 K CA 0.034 56.427 56.287 0.178 0.000 1.062 546 K CB 0.889 33.472 32.500 0.138 0.000 0.814 546 K HN 0.210 nan 8.250 nan 0.000 0.502 547 A N 0.448 123.409 122.820 0.234 0.000 2.566 547 A HA 0.836 5.163 4.320 0.012 0.000 0.297 547 A C -0.861 176.875 177.584 0.254 0.000 1.059 547 A CA -0.820 51.328 52.037 0.185 0.000 0.691 547 A CB 0.664 19.718 19.000 0.091 0.000 1.282 547 A HN 0.873 nan 8.150 nan 0.000 0.401 548 F N -0.046 119.926 119.950 0.037 0.000 2.639 548 F HA 0.942 5.476 4.527 0.012 0.000 0.339 548 F C -0.636 175.122 175.800 -0.070 0.000 1.071 548 F CA -1.461 56.481 58.000 -0.096 0.000 0.994 548 F CB 1.324 40.182 39.000 -0.236 0.000 1.341 548 F HN 0.353 nan 8.300 nan 0.000 0.498 549 I N 2.807 123.311 120.570 -0.111 0.000 2.499 549 I HA 0.342 4.519 4.170 0.012 0.000 0.288 549 I C -1.114 175.000 176.117 -0.006 0.000 1.048 549 I CA -0.766 60.491 61.300 -0.072 0.000 1.062 549 I CB 1.960 39.898 38.000 -0.103 0.000 1.238 549 I HN 0.408 nan 8.210 nan 0.000 0.426 550 I N 4.328 125.012 120.570 0.189 0.000 2.404 550 I HA 0.174 4.351 4.170 0.012 0.000 0.293 550 I C 0.230 176.376 176.117 0.049 0.000 0.992 550 I CA -0.844 60.529 61.300 0.123 0.000 1.149 550 I CB 1.692 39.772 38.000 0.133 0.000 1.315 550 I HN 0.347 nan 8.210 nan 0.000 0.446 551 K N 7.112 127.512 120.400 0.001 0.000 2.183 551 K HA 0.200 4.528 4.320 0.012 0.000 0.272 551 K C 0.129 176.735 176.600 0.010 0.000 1.113 551 K CA -0.220 56.079 56.287 0.021 0.000 0.949 551 K CB -0.773 31.736 32.500 0.015 0.000 1.365 551 K HN 0.548 nan 8.250 nan 0.000 0.420 552 H N 2.052 121.192 119.070 0.116 0.000 2.430 552 H HA 0.129 4.692 4.556 0.012 0.000 0.359 552 H C 1.171 176.557 175.328 0.096 0.000 1.672 552 H CA 0.310 56.465 56.048 0.178 0.000 1.445 552 H CB 0.164 30.098 29.762 0.286 0.000 1.642 552 H HN 0.583 nan 8.280 nan 0.000 0.593 553 F N 1.061 121.096 119.950 0.143 0.000 2.043 553 F HA -0.261 4.273 4.527 0.012 0.000 0.297 553 F C 2.341 178.031 175.800 -0.182 0.000 1.121 553 F CA 2.094 60.079 58.000 -0.024 0.000 1.199 553 F CB -0.647 38.375 39.000 0.036 0.000 0.968 553 F HN 0.543 nan 8.300 nan 0.000 0.478 554 A N -1.411 121.126 122.820 -0.470 0.000 1.855 554 A HA 0.078 4.405 4.320 0.012 0.000 0.213 554 A C 0.659 178.034 177.584 -0.348 0.000 1.195 554 A CA 1.642 53.350 52.037 -0.549 0.000 0.610 554 A CB -0.612 18.002 19.000 -0.643 0.000 0.837 554 A HN 0.522 nan 8.150 nan 0.000 0.444 555 D N -2.908 117.348 120.400 -0.240 0.000 2.825 555 D HA 0.421 5.069 4.640 0.012 0.000 0.327 555 D C -1.217 175.077 176.300 -0.011 0.000 1.277 555 D CA -0.613 53.312 54.000 -0.124 0.000 0.950 555 D CB 0.799 41.523 40.800 -0.128 0.000 1.438 555 D HN 0.059 nan 8.370 nan 0.000 0.526 556 K N 0.040 120.435 120.400 -0.009 0.000 2.118 556 K HA 0.670 4.997 4.320 0.012 0.000 0.267 556 K C -1.078 175.527 176.600 0.009 0.000 0.991 556 K CA -0.774 55.532 56.287 0.031 0.000 0.916 556 K CB 1.879 34.373 32.500 -0.009 0.000 1.041 556 K HN 0.113 nan 8.250 nan 0.000 0.455 557 V N 2.307 122.239 119.914 0.030 0.000 2.488 557 V HA 0.112 4.240 4.120 0.012 0.000 0.293 557 V C -0.742 175.165 176.094 -0.312 0.000 1.027 557 V CA -0.792 61.415 62.300 -0.156 0.000 0.862 557 V CB 1.455 33.172 31.823 -0.178 0.000 1.008 557 V HN 0.773 nan 8.190 nan 0.000 0.428 558 E N 4.430 124.445 120.200 -0.308 0.000 2.105 558 E HA 0.356 4.714 4.350 0.012 0.000 0.285 558 E C -1.268 175.087 176.600 -0.408 0.000 1.055 558 E CA -0.370 55.862 56.400 -0.279 0.000 0.843 558 E CB 0.529 30.139 29.700 -0.149 0.000 1.067 558 E HN 0.602 nan 8.360 nan 0.000 0.398 559 Y N 2.200 122.306 120.300 -0.322 0.000 2.316 559 Y HA 0.182 4.739 4.550 0.012 0.000 0.324 559 Y C 0.507 176.298 175.900 -0.181 0.000 1.267 559 Y CA -0.523 57.414 58.100 -0.271 0.000 1.311 559 Y CB 1.047 39.173 38.460 -0.558 0.000 1.267 559 Y HN 0.386 nan 8.280 nan 0.000 0.516 560 Q N 0.893 120.837 119.800 0.239 0.000 2.348 560 Q HA 0.222 4.570 4.340 0.012 0.000 0.265 560 Q C 0.284 176.574 176.000 0.483 0.000 0.998 560 Q CA -0.280 55.672 55.803 0.249 0.000 0.831 560 Q CB 1.605 30.450 28.738 0.177 0.000 1.251 560 Q HN 0.932 nan 8.270 nan 0.000 0.456 561 C N 1.371 120.935 119.300 0.440 0.000 2.409 561 C HA -0.158 4.310 4.460 0.012 0.000 0.288 561 C C 1.283 176.606 174.990 0.555 0.000 1.395 561 C CA 0.439 59.818 59.018 0.601 0.000 1.792 561 C CB -0.935 27.037 27.740 0.387 0.000 1.847 561 C HN 0.798 nan 8.230 nan 0.000 0.534 562 E N 0.342 120.744 120.200 0.337 0.000 2.415 562 E HA 0.361 4.718 4.350 0.012 0.000 0.260 562 E C 1.146 177.824 176.600 0.130 0.000 1.016 562 E CA 1.011 57.531 56.400 0.200 0.000 0.924 562 E CB -0.084 29.698 29.700 0.137 0.000 0.961 562 E HN 0.456 nan 8.360 nan 0.000 0.459 563 G N 3.779 112.605 108.800 0.044 0.000 2.308 563 G HA2 -0.355 3.612 3.960 0.012 0.000 0.221 563 G HA3 -0.355 3.612 3.960 0.012 0.000 0.221 563 G C 0.684 175.445 174.900 -0.231 0.000 1.032 563 G CA 0.031 45.046 45.100 -0.141 0.000 0.623 563 G HN 0.539 nan 8.290 nan 0.000 0.506 564 F N 0.719 120.547 119.950 -0.204 0.000 2.045 564 F HA -0.116 4.418 4.527 0.012 0.000 0.297 564 F C 2.817 178.256 175.800 -0.602 0.000 1.114 564 F CA 2.371 60.129 58.000 -0.403 0.000 1.207 564 F CB -0.663 38.112 39.000 -0.375 0.000 0.964 564 F HN 0.270 nan 8.300 nan 0.000 0.486 565 L N -0.189 120.854 121.223 -0.300 0.000 1.989 565 L HA -0.225 4.123 4.340 0.012 0.000 0.211 565 L C 2.405 179.077 176.870 -0.329 0.000 1.071 565 L CA 1.780 56.406 54.840 -0.357 0.000 0.749 565 L CB -0.848 41.062 42.059 -0.247 0.000 0.890 565 L HN 0.069 nan 8.230 nan 0.000 0.431 566 E N -0.286 119.755 120.200 -0.265 0.000 2.106 566 E HA -0.194 4.163 4.350 0.012 0.000 0.192 566 E C 2.213 178.630 176.600 -0.306 0.000 0.984 566 E CA 0.945 57.203 56.400 -0.237 0.000 0.806 566 E CB -0.121 29.481 29.700 -0.164 0.000 0.750 566 E HN 0.492 nan 8.360 nan 0.000 0.458 567 K N 0.619 120.763 120.400 -0.427 0.000 2.097 567 K HA -0.126 4.201 4.320 0.012 0.000 0.206 567 K C 1.906 178.188 176.600 -0.529 0.000 1.049 567 K CA 1.211 57.211 56.287 -0.480 0.000 0.933 567 K CB -0.123 32.016 32.500 -0.602 0.000 0.717 567 K HN -0.033 nan 8.250 nan 0.000 0.442 568 N N 1.162 119.444 118.700 -0.697 0.000 2.457 568 N HA -0.057 4.691 4.740 0.012 0.000 0.180 568 N C -0.466 174.858 175.510 -0.310 0.000 1.050 568 N CA 0.537 53.210 53.050 -0.630 0.000 0.906 568 N CB 0.270 38.337 38.487 -0.701 0.000 0.968 568 N HN -0.012 nan 8.380 nan 0.000 0.445 569 K N 0.246 120.482 120.400 -0.274 0.000 2.298 569 K HA 0.100 4.427 4.320 0.012 0.000 0.280 569 K C -0.877 175.630 176.600 -0.156 0.000 1.032 569 K CA 0.128 56.295 56.287 -0.201 0.000 0.958 569 K CB 0.905 33.282 32.500 -0.205 0.000 0.978 569 K HN 0.040 nan 8.250 nan 0.000 0.472 570 D N 1.719 122.044 120.400 -0.126 0.000 3.602 570 D HA 0.054 4.701 4.640 0.012 0.000 0.275 570 D C -1.477 174.762 176.300 -0.101 0.000 1.348 570 D CA -0.157 53.790 54.000 -0.089 0.000 0.768 570 D CB 0.563 41.350 40.800 -0.023 0.000 1.373 570 D HN 0.249 nan 8.370 nan 0.000 0.683 571 T N 0.546 114.999 114.554 -0.168 0.000 2.756 571 T HA 0.413 4.771 4.350 0.012 0.000 0.290 571 T C -0.658 173.870 174.700 -0.286 0.000 0.985 571 T CA -0.453 61.537 62.100 -0.183 0.000 0.955 571 T CB 1.556 70.320 68.868 -0.173 0.000 0.930 571 T HN 0.063 nan 8.240 nan 0.000 0.451 572 V N 6.029 125.807 119.914 -0.225 0.000 2.427 572 V HA 0.440 4.567 4.120 0.012 0.000 0.286 572 V C -0.877 175.136 176.094 -0.136 0.000 1.034 572 V CA -0.862 61.283 62.300 -0.259 0.000 0.893 572 V CB 0.618 32.261 31.823 -0.301 0.000 0.982 572 V HN 0.884 nan 8.190 nan 0.000 0.452 573 Y N 4.915 125.135 120.300 -0.134 0.000 2.480 573 Y HA 0.251 4.808 4.550 0.012 0.000 0.341 573 Y C 1.764 177.550 175.900 -0.191 0.000 1.031 573 Y CA 0.068 58.089 58.100 -0.131 0.000 1.295 573 Y CB 1.026 39.443 38.460 -0.071 0.000 1.162 573 Y HN 0.934 nan 8.280 nan 0.000 0.523 574 E N 2.695 122.873 120.200 -0.038 0.000 2.147 574 E HA -0.261 4.097 4.350 0.012 0.000 0.199 574 E C 1.495 177.950 176.600 -0.242 0.000 1.005 574 E CA 1.929 58.236 56.400 -0.155 0.000 0.810 574 E CB -0.257 29.356 29.700 -0.144 0.000 0.736 574 E HN 0.695 nan 8.360 nan 0.000 0.460 575 E N 0.239 120.232 120.200 -0.345 0.000 2.077 575 E HA -0.185 4.172 4.350 0.012 0.000 0.193 575 E C 2.290 178.631 176.600 -0.431 0.000 0.989 575 E CA 1.419 57.430 56.400 -0.648 0.000 0.800 575 E CB -0.346 28.567 29.700 -1.312 0.000 0.746 575 E HN 0.780 nan 8.360 nan 0.000 0.452 576 Q N -0.068 119.625 119.800 -0.177 0.000 2.170 576 Q HA -0.080 4.268 4.340 0.012 0.000 0.203 576 Q C 2.347 178.303 176.000 -0.074 0.000 0.976 576 Q CA 0.863 56.654 55.803 -0.021 0.000 0.858 576 Q CB -0.105 28.675 28.738 0.071 0.000 0.907 576 Q HN 0.319 nan 8.270 nan 0.000 0.433 577 I N 0.864 121.324 120.570 -0.184 0.000 2.286 577 I HA -0.237 3.940 4.170 0.012 0.000 0.245 577 I C 2.816 178.793 176.117 -0.234 0.000 1.104 577 I CA 1.414 62.527 61.300 -0.312 0.000 1.397 577 I CB -0.427 37.304 38.000 -0.448 0.000 1.072 577 I HN 0.139 nan 8.210 nan 0.000 0.417 578 K N 0.638 120.926 120.400 -0.187 0.000 2.097 578 K HA -0.109 4.219 4.320 0.012 0.000 0.206 578 K C 2.026 178.598 176.600 -0.047 0.000 1.049 578 K CA 1.847 58.062 56.287 -0.120 0.000 0.933 578 K CB -1.506 30.903 32.500 -0.152 0.000 0.717 578 K HN 0.195 nan 8.250 nan 0.000 0.442 579 V N 1.229 121.125 119.914 -0.029 0.000 2.392 579 V HA -0.232 3.895 4.120 0.012 0.000 0.249 579 V C 2.482 178.621 176.094 0.075 0.000 1.059 579 V CA 1.898 64.237 62.300 0.065 0.000 1.051 579 V CB -0.383 31.527 31.823 0.145 0.000 0.658 579 V HN 0.533 nan 8.190 nan 0.000 0.455 580 L N -0.909 120.351 121.223 0.063 0.000 2.209 580 L HA -0.069 4.278 4.340 0.012 0.000 0.207 580 L C 2.660 179.615 176.870 0.141 0.000 1.094 580 L CA 0.833 55.737 54.840 0.107 0.000 0.790 580 L CB -0.589 41.572 42.059 0.170 0.000 0.932 580 L HN 0.115 nan 8.230 nan 0.000 0.447 581 K N 0.143 120.609 120.400 0.111 0.000 2.280 581 K HA -0.048 4.280 4.320 0.012 0.000 0.202 581 K C 1.571 178.237 176.600 0.110 0.000 1.047 581 K CA 1.020 57.400 56.287 0.154 0.000 0.942 581 K CB -0.436 32.120 32.500 0.092 0.000 0.739 581 K HN 0.579 nan 8.250 nan 0.000 0.457 582 S N -0.024 115.725 115.700 0.082 0.000 2.738 582 S HA 0.317 4.795 4.470 0.012 0.000 0.227 582 S C -0.023 174.623 174.600 0.077 0.000 1.311 582 S CA -0.575 57.668 58.200 0.072 0.000 1.249 582 S CB 0.336 63.572 63.200 0.060 0.000 1.030 582 S HN 0.132 nan 8.310 nan 0.000 0.512 583 S N 0.785 116.538 115.700 0.087 0.000 2.549 583 S HA 0.719 5.196 4.470 0.012 0.000 0.297 583 S C 0.037 174.694 174.600 0.096 0.000 1.115 583 S CA -0.324 57.929 58.200 0.089 0.000 1.059 583 S CB 1.264 64.519 63.200 0.090 0.000 1.046 583 S HN 0.805 nan 8.310 nan 0.000 0.506 584 K N 0.736 121.192 120.400 0.094 0.000 3.309 584 K HA 0.621 4.948 4.320 0.012 0.000 0.187 584 K C 0.014 176.665 176.600 0.085 0.000 1.085 584 K CA 0.017 56.353 56.287 0.082 0.000 0.867 584 K CB -0.042 32.496 32.500 0.063 0.000 0.846 584 K HN 0.921 nan 8.250 nan 0.000 0.522 585 K N -0.190 120.284 120.400 0.123 0.000 2.617 585 K HA 0.551 4.879 4.320 0.012 0.000 0.184 585 K C -0.835 175.841 176.600 0.127 0.000 1.295 585 K CA 0.209 56.562 56.287 0.110 0.000 1.112 585 K CB -0.277 32.297 32.500 0.124 0.000 1.069 585 K HN 0.559 nan 8.250 nan 0.000 0.570 586 F N 0.460 120.415 119.950 0.007 0.000 2.991 586 F HA 0.388 4.922 4.527 0.012 0.000 0.355 586 F C 1.022 176.824 175.800 0.005 0.000 1.262 586 F CA -0.442 57.557 58.000 -0.002 0.000 1.127 586 F CB 1.860 40.849 39.000 -0.018 0.000 1.447 586 F HN 0.058 nan 8.300 nan 0.000 0.584 587 K N 2.771 123.238 120.400 0.111 0.000 2.155 587 K HA -0.034 4.293 4.320 0.012 0.000 0.203 587 K C 1.440 178.138 176.600 0.163 0.000 1.052 587 K CA 1.828 58.191 56.287 0.128 0.000 0.948 587 K CB -0.450 32.105 32.500 0.090 0.000 0.728 587 K HN 0.601 nan 8.250 nan 0.000 0.448 588 L N -0.212 121.122 121.223 0.184 0.000 2.095 588 L HA 0.155 4.503 4.340 0.012 0.000 0.204 588 L C 2.342 179.136 176.870 -0.125 0.000 1.080 588 L CA 1.321 56.133 54.840 -0.047 0.000 0.759 588 L CB -0.306 41.630 42.059 -0.204 0.000 0.914 588 L HN 0.314 nan 8.230 nan 0.000 0.439 589 L N 0.625 121.859 121.223 0.019 0.000 2.043 589 L HA -0.097 4.250 4.340 0.012 0.000 0.212 589 L C -0.636 176.180 176.870 -0.091 0.000 1.075 589 L CA 2.092 56.844 54.840 -0.146 0.000 0.752 589 L CB -1.754 40.173 42.059 -0.219 0.000 0.891 589 L HN 0.218 nan 8.230 nan 0.000 0.432 590 P HA -0.142 nan 4.420 nan 0.000 0.217 590 P C 1.399 178.705 177.300 0.011 0.000 1.151 590 P CA 1.137 64.293 63.100 0.092 0.000 0.828 590 P CB 0.003 31.770 31.700 0.110 0.000 0.788 591 E N -0.311 119.863 120.200 -0.043 0.000 2.267 591 E HA -0.146 4.212 4.350 0.012 0.000 0.197 591 E C 1.741 178.274 176.600 -0.112 0.000 0.998 591 E CA 0.625 57.007 56.400 -0.030 0.000 0.830 591 E CB -0.535 29.167 29.700 0.003 0.000 0.751 591 E HN 0.182 nan 8.360 nan 0.000 0.491 592 L N -0.178 120.829 121.223 -0.361 0.000 2.093 592 L HA -0.064 4.283 4.340 0.012 0.000 0.208 592 L C 0.300 176.898 176.870 -0.453 0.000 1.085 592 L CA 0.338 54.849 54.840 -0.548 0.000 0.755 592 L CB -0.118 41.331 42.059 -1.015 0.000 0.904 592 L HN 0.035 nan 8.230 nan 0.000 0.435 593 F N 0.160 120.123 119.950 0.022 0.000 2.410 593 F HA 0.480 5.014 4.527 0.012 0.000 0.349 593 F C 0.367 176.200 175.800 0.054 0.000 1.117 593 F CA -0.692 57.340 58.000 0.054 0.000 1.104 593 F CB 0.905 39.954 39.000 0.081 0.000 1.122 593 F HN -0.069 nan 8.300 nan 0.000 0.483 633 K N 1.119 121.491 120.400 -0.047 0.000 6.568 633 K HA 0.209 4.536 4.320 0.012 0.000 0.743 633 K C 0.102 176.671 176.600 -0.052 0.000 1.943 633 K CA 0.911 57.167 56.287 -0.053 0.000 1.677 633 K CB -2.606 29.855 32.500 -0.065 0.000 1.940 633 K HN 1.851 nan 8.250 nan 0.000 0.318 634 K N 0.838 121.222 120.400 -0.027 0.000 2.355 634 K HA 0.741 5.068 4.320 0.012 0.000 0.270 634 K C 1.027 177.633 176.600 0.011 0.000 1.003 634 K CA -0.078 56.219 56.287 0.016 0.000 0.957 634 K CB 1.388 33.907 32.500 0.031 0.000 0.939 634 K HN 1.966 nan 8.250 nan 0.000 0.482 635 T N -3.281 111.315 114.554 0.070 0.000 2.923 635 T HA 0.297 4.654 4.350 0.012 0.000 0.311 635 T C 0.963 175.745 174.700 0.138 0.000 1.183 635 T CA -0.772 61.362 62.100 0.057 0.000 1.020 635 T CB 1.377 70.257 68.868 0.021 0.000 1.165 635 T HN 0.086 nan 8.240 nan 0.000 0.482 636 V N 2.626 122.610 119.914 0.116 0.000 2.324 636 V HA -0.070 4.058 4.120 0.012 0.000 0.250 636 V C 2.804 179.115 176.094 0.362 0.000 1.060 636 V CA 2.717 65.149 62.300 0.220 0.000 1.042 636 V CB -1.318 30.630 31.823 0.208 0.000 0.650 636 V HN 1.094 nan 8.190 nan 0.000 0.450 637 G N -1.230 107.813 108.800 0.405 0.000 2.414 637 G HA2 -0.321 3.646 3.960 0.012 0.000 0.215 637 G HA3 -0.321 3.646 3.960 0.012 0.000 0.215 637 G C 1.456 176.577 174.900 0.369 0.000 1.188 637 G CA 1.178 46.553 45.100 0.459 0.000 0.783 637 G HN 0.620 nan 8.290 nan 0.000 0.537 638 H N 0.417 119.599 119.070 0.188 0.000 2.321 638 H HA -0.012 4.551 4.556 0.012 0.000 0.300 638 H C 2.712 178.124 175.328 0.139 0.000 1.087 638 H CA 2.095 58.223 56.048 0.133 0.000 1.319 638 H CB -0.161 29.646 29.762 0.075 0.000 1.379 638 H HN 0.387 nan 8.280 nan 0.000 0.501 639 Q N -1.037 118.857 119.800 0.156 0.000 2.077 639 Q HA -0.208 4.140 4.340 0.012 0.000 0.206 639 Q C 2.146 178.211 176.000 0.108 0.000 0.989 639 Q CA 1.795 57.655 55.803 0.094 0.000 0.853 639 Q CB -0.367 28.464 28.738 0.155 0.000 0.907 639 Q HN 0.449 nan 8.270 nan 0.000 0.418 640 F N 1.326 121.320 119.950 0.073 0.000 2.069 640 F HA -0.259 4.275 4.527 0.012 0.000 0.298 640 F C 2.552 178.381 175.800 0.049 0.000 1.113 640 F CA 1.778 59.829 58.000 0.085 0.000 1.214 640 F CB -0.225 38.853 39.000 0.130 0.000 0.978 640 F HN -0.069 nan 8.300 nan 0.000 0.474 641 R N 0.344 120.982 120.500 0.229 0.000 2.113 641 R HA -0.259 4.088 4.340 0.012 0.000 0.244 641 R C 2.042 178.176 176.300 -0.276 0.000 1.142 641 R CA 2.097 58.211 56.100 0.022 0.000 0.953 641 R CB -0.579 29.726 30.300 0.008 0.000 0.860 641 R HN 0.336 nan 8.270 nan 0.000 0.438 642 N N 0.056 118.597 118.700 -0.265 0.000 2.013 642 N HA -0.169 4.578 4.740 0.012 0.000 0.195 642 N C 1.756 177.194 175.510 -0.119 0.000 1.051 642 N CA 1.747 54.661 53.050 -0.226 0.000 0.851 642 N CB -0.857 37.518 38.487 -0.187 0.000 1.044 642 N HN 0.122 nan 8.380 nan 0.000 0.422 643 S N 0.385 116.022 115.700 -0.105 0.000 2.392 643 S HA -0.125 4.353 4.470 0.012 0.000 0.232 643 S C 1.853 176.417 174.600 -0.061 0.000 1.041 643 S CA 0.807 58.981 58.200 -0.045 0.000 1.026 643 S CB -0.395 62.756 63.200 -0.082 0.000 0.845 643 S HN 0.243 nan 8.310 nan 0.000 0.465 644 L N 1.647 122.731 121.223 -0.232 0.000 1.994 644 L HA -0.082 4.265 4.340 0.012 0.000 0.208 644 L C 2.127 178.977 176.870 -0.034 0.000 1.071 644 L CA 2.203 56.894 54.840 -0.247 0.000 0.745 644 L CB -1.210 40.634 42.059 -0.359 0.000 0.892 644 L HN 0.504 nan 8.230 nan 0.000 0.431 645 H N -1.662 117.337 119.070 -0.119 0.000 2.353 645 H HA -0.176 4.388 4.556 0.012 0.000 0.300 645 H C 2.220 177.516 175.328 -0.054 0.000 1.090 645 H CA 1.117 57.123 56.048 -0.070 0.000 1.327 645 H CB 0.063 29.809 29.762 -0.025 0.000 1.383 645 H HN 0.250 nan 8.280 nan 0.000 0.508 646 L N 0.361 121.650 121.223 0.110 0.000 2.043 646 L HA -0.221 4.126 4.340 0.012 0.000 0.212 646 L C 2.441 179.351 176.870 0.065 0.000 1.075 646 L CA 1.080 55.982 54.840 0.105 0.000 0.752 646 L CB -0.386 41.760 42.059 0.145 0.000 0.891 646 L HN 0.223 nan 8.230 nan 0.000 0.432 647 L N -1.607 119.582 121.223 -0.056 0.000 2.056 647 L HA -0.171 4.177 4.340 0.012 0.000 0.207 647 L C 2.232 178.901 176.870 -0.335 0.000 1.078 647 L CA 1.730 56.284 54.840 -0.476 0.000 0.749 647 L CB -0.413 41.159 42.059 -0.812 0.000 0.901 647 L HN 0.202 nan 8.230 nan 0.000 0.433 648 M N -0.792 118.687 119.600 -0.202 0.000 2.374 648 M HA -0.111 4.377 4.480 0.012 0.000 0.264 648 M C 1.981 178.217 176.300 -0.106 0.000 1.067 648 M CA 1.052 56.260 55.300 -0.152 0.000 1.103 648 M CB -1.000 31.523 32.600 -0.128 0.000 1.402 648 M HN 0.385 nan 8.290 nan 0.000 0.444 649 E N -0.046 120.105 120.200 -0.080 0.000 1.998 649 E HA -0.135 4.222 4.350 0.012 0.000 0.195 649 E C 1.737 178.312 176.600 -0.040 0.000 0.994 649 E CA 1.845 58.221 56.400 -0.040 0.000 0.835 649 E CB -0.034 29.662 29.700 -0.006 0.000 0.786 649 E HN 0.330 nan 8.360 nan 0.000 0.467 650 T N 1.944 116.467 114.554 -0.051 0.000 2.634 650 T HA -0.276 4.081 4.350 0.012 0.000 0.256 650 T C 1.829 176.499 174.700 -0.050 0.000 1.131 650 T CA 1.790 63.853 62.100 -0.061 0.000 1.149 650 T CB -0.521 68.221 68.868 -0.210 0.000 0.849 650 T HN 0.133 nan 8.240 nan 0.000 0.457 651 L N 0.593 121.734 121.223 -0.136 0.000 2.217 651 L HA -0.020 4.327 4.340 0.012 0.000 0.211 651 L C 2.268 179.133 176.870 -0.008 0.000 1.107 651 L CA 0.852 55.648 54.840 -0.073 0.000 0.783 651 L CB -0.447 41.538 42.059 -0.123 0.000 0.919 651 L HN 0.249 nan 8.230 nan 0.000 0.442 652 N N 0.378 119.071 118.700 -0.012 0.000 2.494 652 N HA -0.010 4.737 4.740 0.012 0.000 0.182 652 N C 1.287 176.809 175.510 0.021 0.000 1.076 652 N CA 0.798 53.855 53.050 0.011 0.000 0.908 652 N CB 0.174 38.661 38.487 -0.000 0.000 0.967 652 N HN 0.173 nan 8.380 nan 0.000 0.449 653 A N 0.333 123.173 122.820 0.034 0.000 2.476 653 A HA 0.214 4.541 4.320 0.012 0.000 0.263 653 A C 0.465 178.071 177.584 0.036 0.000 1.342 653 A CA -0.083 51.980 52.037 0.042 0.000 0.926 653 A CB -0.433 18.612 19.000 0.074 0.000 1.019 653 A HN 0.227 nan 8.150 nan 0.000 0.515 654 T N -3.511 111.062 114.554 0.031 0.000 2.864 654 T HA 0.562 4.919 4.350 0.012 0.000 0.299 654 T C -0.458 174.233 174.700 -0.016 0.000 1.166 654 T CA -0.303 61.798 62.100 0.002 0.000 1.007 654 T CB 1.209 70.120 68.868 0.071 0.000 1.219 654 T HN 0.191 nan 8.240 nan 0.000 0.506 655 T N 1.457 115.974 114.554 -0.061 0.000 2.743 655 T HA 0.608 4.965 4.350 0.012 0.000 0.293 655 T C -2.709 171.830 174.700 -0.269 0.000 0.945 655 T CA -1.573 60.482 62.100 -0.074 0.000 1.030 655 T CB 0.767 69.597 68.868 -0.063 0.000 0.912 655 T HN 0.559 nan 8.240 nan 0.000 0.483 656 P HA 0.373 nan 4.420 nan 0.000 0.290 656 P C -0.926 175.847 177.300 -0.878 0.000 1.275 656 P CA -0.602 62.162 63.100 -0.559 0.000 0.841 656 P CB 0.959 32.336 31.700 -0.539 0.000 1.042 657 H N 1.466 120.266 119.070 -0.449 0.000 2.573 657 H HA 0.400 4.963 4.556 0.012 0.000 0.351 657 H C -0.654 174.375 175.328 -0.498 0.000 1.163 657 H CA -0.112 55.716 56.048 -0.367 0.000 1.205 657 H CB 1.052 30.763 29.762 -0.085 0.000 1.605 657 H HN 0.394 nan 8.280 nan 0.000 0.525 658 Y N 0.387 120.819 120.300 0.219 0.000 2.326 658 Y HA 0.317 4.874 4.550 0.012 0.000 0.331 658 Y C -0.206 175.781 175.900 0.146 0.000 0.962 658 Y CA -0.746 57.457 58.100 0.172 0.000 1.167 658 Y CB 1.585 40.185 38.460 0.234 0.000 1.148 658 Y HN 0.195 nan 8.280 nan 0.000 0.463 659 V N 4.931 124.991 119.914 0.242 0.000 2.350 659 V HA 0.478 4.605 4.120 0.012 0.000 0.285 659 V C -0.225 175.947 176.094 0.130 0.000 1.014 659 V CA -1.150 61.249 62.300 0.165 0.000 0.831 659 V CB 1.029 32.918 31.823 0.110 0.000 1.000 659 V HN 0.589 nan 8.190 nan 0.000 0.433 660 R N 2.810 123.372 120.500 0.104 0.000 2.196 660 R HA 0.386 4.733 4.340 0.012 0.000 0.340 660 R C -0.464 175.852 176.300 0.026 0.000 1.043 660 R CA -0.265 55.865 56.100 0.051 0.000 0.883 660 R CB 0.978 31.292 30.300 0.024 0.000 1.078 660 R HN 0.649 nan 8.270 nan 0.000 0.462 661 C N 3.877 123.183 119.300 0.010 0.000 2.604 661 C HA 0.501 4.968 4.460 0.012 0.000 0.396 661 C C 0.610 175.569 174.990 -0.052 0.000 1.282 661 C CA -0.387 58.615 59.018 -0.026 0.000 2.292 661 C CB 0.064 27.787 27.740 -0.029 0.000 2.633 661 C HN 0.574 nan 8.230 nan 0.000 0.620 662 I N 2.180 122.691 120.570 -0.098 0.000 2.571 662 I HA 0.303 4.480 4.170 0.012 0.000 0.289 662 I C -0.193 175.831 176.117 -0.155 0.000 1.115 662 I CA -0.495 60.733 61.300 -0.118 0.000 1.045 662 I CB 1.549 39.469 38.000 -0.133 0.000 1.238 662 I HN 0.669 nan 8.210 nan 0.000 0.424 663 K N 7.828 128.158 120.400 -0.116 0.000 2.312 663 K HA 0.336 4.663 4.320 0.012 0.000 0.287 663 K C -1.628 174.896 176.600 -0.128 0.000 1.062 663 K CA -1.158 55.082 56.287 -0.079 0.000 0.934 663 K CB 1.373 33.855 32.500 -0.030 0.000 1.027 663 K HN 0.262 nan 8.250 nan 0.000 0.478 664 P HA -0.001 nan 4.420 nan 0.000 0.234 664 P C -1.056 176.140 177.300 -0.174 0.000 1.175 664 P CA 0.536 63.498 63.100 -0.231 0.000 0.801 664 P CB 0.157 31.774 31.700 -0.139 0.000 0.891 665 N N -1.985 116.666 118.700 -0.082 0.000 2.732 665 N HA 0.206 4.953 4.740 0.012 0.000 0.259 665 N C -0.559 174.722 175.510 -0.381 0.000 1.402 665 N CA -0.675 52.265 53.050 -0.184 0.000 0.829 665 N CB 0.115 38.580 38.487 -0.036 0.000 1.495 665 N HN -0.415 nan 8.380 nan 0.000 0.511 666 D N -0.772 119.173 120.400 -0.759 0.000 2.402 666 D HA 0.222 4.870 4.640 0.012 0.000 0.216 666 D C -0.575 174.962 176.300 -1.271 0.000 1.128 666 D CA 0.444 53.843 54.000 -1.002 0.000 0.833 666 D CB 0.023 40.150 40.800 -1.122 0.000 0.971 666 D HN 0.458 nan 8.370 nan 0.000 0.503 667 F N 0.248 119.830 119.950 -0.614 0.000 2.777 667 F HA 0.258 4.793 4.527 0.012 0.000 0.361 667 F C 0.661 175.942 175.800 -0.864 0.000 1.254 667 F CA -0.877 56.636 58.000 -0.812 0.000 1.181 667 F CB 0.110 38.337 39.000 -1.287 0.000 1.082 667 F HN -0.309 nan 8.300 nan 0.000 0.510 668 K N -0.464 119.487 120.400 -0.748 0.000 3.020 668 K HA -0.225 4.102 4.320 0.012 0.000 0.266 668 K C -0.575 175.663 176.600 -0.603 0.000 1.067 668 K CA 0.456 56.114 56.287 -1.049 0.000 0.780 668 K CB -1.816 30.401 32.500 -0.472 0.000 1.220 668 K HN 0.148 nan 8.250 nan 0.000 0.483 669 F N 1.194 120.937 119.950 -0.344 0.000 2.495 669 F HA 0.192 4.727 4.527 0.012 0.000 0.365 669 F C -1.497 174.322 175.800 0.031 0.000 1.090 669 F CA -2.675 55.284 58.000 -0.068 0.000 1.235 669 F CB -0.204 38.827 39.000 0.052 0.000 1.119 669 F HN -0.137 nan 8.300 nan 0.000 0.562 670 P HA -0.062 nan 4.420 nan 0.000 0.265 670 P C -0.303 177.146 177.300 0.249 0.000 1.187 670 P CA -0.034 63.216 63.100 0.250 0.000 0.766 670 P CB 0.073 31.904 31.700 0.217 0.000 0.820 671 F N 0.340 120.328 119.950 0.063 0.000 2.317 671 F HA -0.227 4.308 4.527 0.012 0.000 0.143 671 F C 0.635 176.427 175.800 -0.012 0.000 1.075 671 F CA 1.195 59.082 58.000 -0.189 0.000 0.767 671 F CB -1.609 37.162 39.000 -0.381 0.000 0.612 671 F HN 0.149 nan 8.300 nan 0.000 0.807 672 T N 2.076 116.828 114.554 0.330 0.000 2.881 672 T HA 0.418 4.775 4.350 0.012 0.000 0.291 672 T C -0.955 174.044 174.700 0.499 0.000 0.990 672 T CA -0.513 61.816 62.100 0.383 0.000 0.976 672 T CB 0.791 69.890 68.868 0.385 0.000 0.970 672 T HN 0.143 nan 8.240 nan 0.000 0.438 673 F N 3.742 123.890 119.950 0.330 0.000 2.325 673 F HA 0.421 4.955 4.527 0.013 0.000 0.369 673 F C -0.060 175.854 175.800 0.190 0.000 1.095 673 F CA -1.084 57.095 58.000 0.298 0.000 1.082 673 F CB 0.653 39.870 39.000 0.362 0.000 1.289 673 F HN 0.435 nan 8.300 nan 0.000 0.462 674 D N 4.019 124.375 120.400 -0.074 0.000 2.325 674 D HA 0.104 4.751 4.640 0.012 0.000 0.251 674 D C 0.848 177.023 176.300 -0.209 0.000 1.196 674 D CA 0.152 54.116 54.000 -0.059 0.000 0.866 674 D CB 1.199 41.958 40.800 -0.067 0.000 1.101 674 D HN 0.559 nan 8.370 nan 0.000 0.476 675 E N 2.357 122.565 120.200 0.013 0.000 2.268 675 E HA -0.129 4.228 4.350 0.012 0.000 0.195 675 E C 1.296 177.882 176.600 -0.023 0.000 0.995 675 E CA 0.864 57.298 56.400 0.057 0.000 0.836 675 E CB 0.152 29.982 29.700 0.216 0.000 0.763 675 E HN 0.332 nan 8.360 nan 0.000 0.491 676 K N -0.062 120.312 120.400 -0.043 0.000 2.098 676 K HA 0.004 4.331 4.320 0.012 0.000 0.203 676 K C 2.017 178.564 176.600 -0.088 0.000 1.051 676 K CA 0.694 56.951 56.287 -0.049 0.000 0.957 676 K CB 0.099 32.577 32.500 -0.037 0.000 0.738 676 K HN -0.137 nan 8.250 nan 0.000 0.447 677 R N 0.842 121.261 120.500 -0.135 0.000 2.062 677 R HA 0.044 4.391 4.340 0.012 0.000 0.231 677 R C 1.897 178.086 176.300 -0.185 0.000 1.136 677 R CA 1.952 57.954 56.100 -0.163 0.000 0.948 677 R CB -1.065 29.113 30.300 -0.203 0.000 0.845 677 R HN 0.186 nan 8.270 nan 0.000 0.430 678 A N -0.039 122.605 122.820 -0.294 0.000 1.884 678 A HA -0.204 4.123 4.320 0.012 0.000 0.219 678 A C 2.454 179.960 177.584 -0.131 0.000 1.197 678 A CA 2.206 54.055 52.037 -0.314 0.000 0.637 678 A CB -1.277 17.368 19.000 -0.591 0.000 0.827 678 A HN 0.244 nan 8.150 nan 0.000 0.450 679 V N 0.127 119.998 119.914 -0.070 0.000 2.427 679 V HA -0.246 3.881 4.120 0.012 0.000 0.248 679 V C 2.717 178.792 176.094 -0.032 0.000 1.051 679 V CA 2.471 64.766 62.300 -0.009 0.000 1.048 679 V CB -0.423 31.427 31.823 0.044 0.000 0.666 679 V HN 0.768 nan 8.190 nan 0.000 0.456 680 Q N -0.589 119.179 119.800 -0.053 0.000 2.030 680 Q HA -0.262 4.086 4.340 0.012 0.000 0.204 680 Q C 2.222 178.192 176.000 -0.050 0.000 0.986 680 Q CA 2.051 57.823 55.803 -0.050 0.000 0.843 680 Q CB -0.332 28.374 28.738 -0.054 0.000 0.904 680 Q HN 0.647 nan 8.270 nan 0.000 0.420 681 Q N 0.117 119.879 119.800 -0.063 0.000 2.181 681 Q HA -0.125 4.222 4.340 0.012 0.000 0.205 681 Q C 2.347 178.321 176.000 -0.043 0.000 0.980 681 Q CA 1.069 56.839 55.803 -0.055 0.000 0.862 681 Q CB -0.119 28.567 28.738 -0.086 0.000 0.905 681 Q HN 0.429 nan 8.270 nan 0.000 0.429 682 L N -0.153 121.044 121.223 -0.044 0.000 2.007 682 L HA -0.153 4.194 4.340 0.012 0.000 0.205 682 L C 2.661 179.503 176.870 -0.047 0.000 1.073 682 L CA 0.992 55.812 54.840 -0.034 0.000 0.744 682 L CB -0.451 41.596 42.059 -0.021 0.000 0.898 682 L HN 0.115 nan 8.230 nan 0.000 0.435 683 R N 0.347 120.810 120.500 -0.061 0.000 2.143 683 R HA -0.208 4.140 4.340 0.012 0.000 0.239 683 R C 1.702 177.919 176.300 -0.138 0.000 1.126 683 R CA 1.729 57.766 56.100 -0.105 0.000 0.927 683 R CB -0.745 29.495 30.300 -0.101 0.000 0.860 683 R HN 0.356 nan 8.270 nan 0.000 0.433 684 A N -0.302 122.465 122.820 -0.090 0.000 2.305 684 A HA 0.018 4.346 4.320 0.012 0.000 0.236 684 A C 0.901 178.529 177.584 0.073 0.000 1.392 684 A CA 0.316 52.329 52.037 -0.040 0.000 1.205 684 A CB -0.467 18.548 19.000 0.025 0.000 0.881 684 A HN 0.511 nan 8.150 nan 0.000 0.558 685 C N -2.411 116.902 119.300 0.022 0.000 3.722 685 C HA 0.469 4.936 4.460 0.012 0.000 0.279 685 C C 1.843 176.853 174.990 0.034 0.000 1.819 685 C CA 0.398 59.452 59.018 0.061 0.000 1.744 685 C CB -0.983 26.764 27.740 0.013 0.000 3.247 685 C HN 1.323 nan 8.230 nan 0.000 0.549 686 G N 1.369 110.187 108.800 0.030 0.000 2.451 686 G HA2 -0.394 3.573 3.960 0.012 0.000 0.253 686 G HA3 -0.394 3.573 3.960 0.012 0.000 0.253 686 G C 1.061 175.985 174.900 0.040 0.000 1.033 686 G CA 1.158 46.336 45.100 0.131 0.000 0.633 686 G HN 0.562 nan 8.290 nan 0.000 0.537 687 V N 1.793 121.697 119.914 -0.016 0.000 2.215 687 V HA -0.299 3.828 4.120 0.012 0.000 0.249 687 V C 2.939 179.027 176.094 -0.011 0.000 1.054 687 V CA 2.730 65.024 62.300 -0.010 0.000 1.012 687 V CB -0.808 31.011 31.823 -0.007 0.000 0.639 687 V HN 0.532 nan 8.190 nan 0.000 0.448 688 L N -0.351 120.848 121.223 -0.041 0.000 2.187 688 L HA -0.209 4.138 4.340 0.012 0.000 0.213 688 L C 2.528 179.342 176.870 -0.093 0.000 1.100 688 L CA 1.716 56.524 54.840 -0.053 0.000 0.765 688 L CB -0.655 41.368 42.059 -0.060 0.000 0.904 688 L HN 0.396 nan 8.230 nan 0.000 0.437 689 E N 0.186 120.290 120.200 -0.160 0.000 2.076 689 E HA -0.118 4.239 4.350 0.012 0.000 0.190 689 E C 2.118 178.642 176.600 -0.126 0.000 0.979 689 E CA 1.484 57.705 56.400 -0.298 0.000 0.807 689 E CB -0.141 29.114 29.700 -0.741 0.000 0.761 689 E HN 0.210 nan 8.360 nan 0.000 0.454 690 T N 1.001 115.598 114.554 0.071 0.000 2.635 690 T HA -0.177 4.181 4.350 0.012 0.000 0.267 690 T C 1.868 176.650 174.700 0.136 0.000 1.040 690 T CA 1.782 64.010 62.100 0.212 0.000 1.156 690 T CB -0.371 68.633 68.868 0.226 0.000 0.863 690 T HN 0.171 nan 8.240 nan 0.000 0.430 691 I N 0.374 120.992 120.570 0.079 0.000 2.264 691 I HA -0.175 4.002 4.170 0.012 0.000 0.248 691 I C 2.818 178.953 176.117 0.029 0.000 1.111 691 I CA 1.176 62.512 61.300 0.060 0.000 1.382 691 I CB -0.366 37.656 38.000 0.037 0.000 1.060 691 I HN 0.142 nan 8.210 nan 0.000 0.418 692 R N 0.884 121.370 120.500 -0.022 0.000 2.096 692 R HA -0.214 4.133 4.340 0.012 0.000 0.235 692 R C 2.488 178.757 176.300 -0.051 0.000 1.127 692 R CA 1.992 58.057 56.100 -0.060 0.000 0.968 692 R CB -0.404 29.810 30.300 -0.143 0.000 0.861 692 R HN 0.417 nan 8.270 nan 0.000 0.440 693 I N -0.718 119.828 120.570 -0.040 0.000 2.133 693 I HA -0.179 3.998 4.170 0.012 0.000 0.238 693 I C 2.329 178.535 176.117 0.149 0.000 1.074 693 I CA 2.244 63.569 61.300 0.042 0.000 1.342 693 I CB -1.437 36.642 38.000 0.132 0.000 1.053 693 I HN 0.219 nan 8.210 nan 0.000 0.404 694 S N 0.793 116.584 115.700 0.151 0.000 2.389 694 S HA -0.213 4.264 4.470 0.012 0.000 0.231 694 S C 2.357 177.031 174.600 0.122 0.000 1.052 694 S CA 1.737 60.030 58.200 0.155 0.000 1.053 694 S CB -0.813 62.468 63.200 0.136 0.000 0.886 694 S HN 1.214 nan 8.310 nan 0.000 0.456 695 A N 0.543 123.414 122.820 0.086 0.000 2.239 695 A HA 0.397 4.724 4.320 0.012 0.000 0.209 695 A C 2.090 179.705 177.584 0.053 0.000 1.171 695 A CA 1.147 53.221 52.037 0.063 0.000 0.768 695 A CB -0.595 18.434 19.000 0.048 0.000 0.790 695 A HN 0.502 nan 8.150 nan 0.000 0.478 696 A N -0.476 122.393 122.820 0.081 0.000 1.970 696 A HA 0.366 4.694 4.320 0.012 0.000 0.216 696 A C 1.839 179.429 177.584 0.010 0.000 1.170 696 A CA 1.447 53.531 52.037 0.078 0.000 0.645 696 A CB -0.646 18.460 19.000 0.177 0.000 0.816 696 A HN 0.579 nan 8.150 nan 0.000 0.447 697 G N -1.398 107.426 108.800 0.041 0.000 3.411 697 G HA2 0.436 4.404 3.960 0.012 0.000 0.186 697 G HA3 0.436 4.404 3.960 0.012 0.000 0.186 697 G C -0.473 174.290 174.900 -0.229 0.000 1.766 697 G CA -0.299 44.797 45.100 -0.006 0.000 0.971 697 G HN 0.192 nan 8.290 nan 0.000 0.590 698 F N 1.502 121.584 119.950 0.220 0.000 2.564 698 F HA 0.363 4.897 4.527 0.010 0.000 0.361 698 F C -1.611 174.223 175.800 0.057 0.000 1.161 698 F CA -1.668 56.439 58.000 0.178 0.000 1.198 698 F CB 2.450 41.606 39.000 0.261 0.000 1.424 698 F HN 0.150 nan 8.300 nan 0.000 0.517 699 P HA 0.032 nan 4.420 nan 0.000 0.230 699 P C 0.370 177.711 177.300 0.069 0.000 1.168 699 P CA 0.531 63.688 63.100 0.094 0.000 0.793 699 P CB 0.538 32.292 31.700 0.090 0.000 0.851 700 S N 0.687 116.484 115.700 0.163 0.000 2.545 700 S HA 0.384 4.861 4.470 0.012 0.000 0.275 700 S C 0.203 174.966 174.600 0.272 0.000 1.299 700 S CA -0.246 58.103 58.200 0.248 0.000 1.048 700 S CB 0.374 63.778 63.200 0.340 0.000 0.938 700 S HN 0.057 nan 8.310 nan 0.000 0.496 701 R N 1.983 122.637 120.500 0.257 0.000 2.921 701 R HA 0.187 4.534 4.340 0.012 0.000 0.269 701 R C -1.818 174.641 176.300 0.266 0.000 1.696 701 R CA -0.339 55.853 56.100 0.154 0.000 1.161 701 R CB 0.822 30.977 30.300 -0.241 0.000 1.337 701 R HN 0.498 nan 8.270 nan 0.000 0.496 702 W N 1.715 123.136 121.300 0.201 0.000 2.448 702 W HA 0.325 4.997 4.660 0.020 0.000 0.339 702 W C 1.016 177.586 176.519 0.085 0.000 1.124 702 W CA -0.459 56.999 57.345 0.189 0.000 1.262 702 W CB 1.068 30.741 29.460 0.355 0.000 1.251 702 W HN 0.334 nan 8.180 nan 0.000 0.597 703 T N -1.496 113.222 114.554 0.273 0.000 2.849 703 T HA 0.140 4.497 4.350 0.012 0.000 0.284 703 T C 0.577 175.416 174.700 0.231 0.000 1.004 703 T CA -0.213 61.986 62.100 0.165 0.000 1.021 703 T CB 0.619 69.591 68.868 0.174 0.000 1.013 703 T HN 0.377 nan 8.240 nan 0.000 0.527 704 Y N 0.092 120.558 120.300 0.277 0.000 2.274 704 Y HA -0.068 4.488 4.550 0.010 0.000 0.290 704 Y C 2.968 179.081 175.900 0.354 0.000 1.145 704 Y CA 1.385 59.657 58.100 0.286 0.000 1.203 704 Y CB -0.560 37.990 38.460 0.150 0.000 0.984 704 Y HN 0.633 nan 8.280 nan 0.000 0.533 705 Q N 0.911 120.948 119.800 0.395 0.000 2.050 705 Q HA -0.192 4.155 4.340 0.012 0.000 0.202 705 Q C 1.829 178.066 176.000 0.395 0.000 0.980 705 Q CA 2.025 58.019 55.803 0.318 0.000 0.840 705 Q CB -0.222 28.633 28.738 0.194 0.000 0.898 705 Q HN 0.531 nan 8.270 nan 0.000 0.424 706 E N -0.927 119.508 120.200 0.392 0.000 2.051 706 E HA -0.164 4.194 4.350 0.012 0.000 0.192 706 E C 1.788 178.776 176.600 0.647 0.000 0.991 706 E CA 1.023 57.680 56.400 0.428 0.000 0.799 706 E CB -0.325 29.577 29.700 0.338 0.000 0.748 706 E HN 0.407 nan 8.360 nan 0.000 0.449 707 F N 0.868 121.184 119.950 0.609 0.000 2.065 707 F HA -0.285 4.248 4.527 0.009 0.000 0.298 707 F C 2.110 178.146 175.800 0.393 0.000 1.112 707 F CA 1.562 59.850 58.000 0.479 0.000 1.212 707 F CB -0.339 38.875 39.000 0.358 0.000 0.975 707 F HN -0.023 nan 8.300 nan 0.000 0.476 708 F N 0.606 120.881 119.950 0.541 0.000 2.091 708 F HA -0.259 4.280 4.527 0.019 0.000 0.299 708 F C 2.598 178.490 175.800 0.153 0.000 1.103 708 F CA 2.093 60.309 58.000 0.360 0.000 1.228 708 F CB -0.948 38.238 39.000 0.309 0.000 0.984 708 F HN -0.028 nan 8.300 nan 0.000 0.477 709 S N 0.028 115.917 115.700 0.315 0.000 2.365 709 S HA -0.304 4.173 4.470 0.012 0.000 0.221 709 S C 2.000 176.538 174.600 -0.102 0.000 1.037 709 S CA 1.820 60.099 58.200 0.130 0.000 1.060 709 S CB -0.493 62.796 63.200 0.148 0.000 0.974 709 S HN 0.286 nan 8.310 nan 0.000 0.427 710 R N 0.076 120.458 120.500 -0.196 0.000 2.237 710 R HA 0.018 4.365 4.340 0.012 0.000 0.219 710 R C 0.428 176.226 176.300 -0.837 0.000 1.080 710 R CA 1.251 57.040 56.100 -0.519 0.000 0.995 710 R CB -0.232 29.701 30.300 -0.610 0.000 0.875 710 R HN 0.575 nan 8.270 nan 0.000 0.462 711 Y N -1.750 118.318 120.300 -0.387 0.000 2.706 711 Y HA 0.262 4.817 4.550 0.008 0.000 0.255 711 Y C 1.333 176.983 175.900 -0.418 0.000 1.163 711 Y CA -0.633 57.181 58.100 -0.477 0.000 1.174 711 Y CB 0.487 38.440 38.460 -0.846 0.000 1.200 711 Y HN -0.087 nan 8.280 nan 0.000 0.544 712 R N 0.736 121.019 120.500 -0.363 0.000 2.096 712 R HA -0.116 4.232 4.340 0.012 0.000 0.235 712 R C 1.871 178.041 176.300 -0.216 0.000 1.127 712 R CA 1.604 57.440 56.100 -0.439 0.000 0.968 712 R CB -0.856 29.210 30.300 -0.390 0.000 0.861 712 R HN 0.312 nan 8.270 nan 0.000 0.440 713 V N -0.027 119.792 119.914 -0.158 0.000 2.970 713 V HA -0.043 4.084 4.120 0.012 0.000 0.260 713 V C 1.337 177.388 176.094 -0.072 0.000 1.100 713 V CA 1.127 63.367 62.300 -0.099 0.000 1.122 713 V CB -0.173 31.593 31.823 -0.095 0.000 0.721 713 V HN 0.296 nan 8.190 nan 0.000 0.483 714 L N -0.396 120.788 121.223 -0.066 0.000 2.492 714 L HA 0.274 4.621 4.340 0.012 0.000 0.223 714 L C 1.119 177.967 176.870 -0.036 0.000 1.132 714 L CA 1.045 55.857 54.840 -0.046 0.000 0.850 714 L CB -0.432 41.600 42.059 -0.046 0.000 0.966 714 L HN 0.292 nan 8.230 nan 0.000 0.454 715 M N 0.287 119.860 119.600 -0.046 0.000 2.216 715 M HA 0.213 4.700 4.480 0.012 0.000 0.356 715 M C 0.155 176.448 176.300 -0.011 0.000 1.205 715 M CA -0.382 54.906 55.300 -0.021 0.000 1.122 715 M CB 0.694 33.273 32.600 -0.035 0.000 1.571 715 M HN -0.168 nan 8.290 nan 0.000 0.464 716 K N 2.317 122.721 120.400 0.006 0.000 2.379 716 K HA 0.104 4.432 4.320 0.012 0.000 0.284 716 K C 1.121 177.730 176.600 0.016 0.000 1.044 716 K CA 0.095 56.388 56.287 0.009 0.000 0.974 716 K CB 0.318 32.826 32.500 0.015 0.000 0.962 716 K HN 0.857 nan 8.250 nan 0.000 0.474 717 Q N 3.231 123.039 119.800 0.013 0.000 2.242 717 Q HA -0.304 4.044 4.340 0.012 0.000 0.211 717 Q C 2.356 178.375 176.000 0.032 0.000 0.992 717 Q CA 3.085 58.901 55.803 0.022 0.000 0.889 717 Q CB -1.102 27.646 28.738 0.017 0.000 0.913 717 Q HN 0.764 nan 8.270 nan 0.000 0.422 718 K N 1.164 121.580 120.400 0.027 0.000 2.031 718 K HA -0.132 4.195 4.320 0.012 0.000 0.205 718 K C 1.978 178.600 176.600 0.037 0.000 1.049 718 K CA 1.358 57.663 56.287 0.029 0.000 0.939 718 K CB -0.914 31.599 32.500 0.022 0.000 0.717 718 K HN 0.727 nan 8.250 nan 0.000 0.438 719 D N 0.501 120.924 120.400 0.038 0.000 2.220 719 D HA -0.106 4.541 4.640 0.012 0.000 0.198 719 D C 0.474 176.816 176.300 0.070 0.000 1.001 719 D CA 1.222 55.250 54.000 0.048 0.000 0.875 719 D CB -0.446 40.383 40.800 0.048 0.000 0.921 719 D HN 0.264 nan 8.370 nan 0.000 0.454 720 V N 1.737 121.703 119.914 0.087 0.000 2.694 720 V HA -0.007 4.121 4.120 0.012 0.000 0.306 720 V C 0.743 176.897 176.094 0.101 0.000 1.054 720 V CA 0.530 62.913 62.300 0.139 0.000 1.161 720 V CB 0.654 32.572 31.823 0.159 0.000 0.916 720 V HN 0.006 nan 8.190 nan 0.000 0.490 721 L N 2.888 124.172 121.223 0.101 0.000 2.257 721 L HA 0.458 4.805 4.340 0.012 0.000 0.257 721 L C 1.306 178.185 176.870 0.016 0.000 1.033 721 L CA -0.451 54.414 54.840 0.043 0.000 0.835 721 L CB 1.608 43.678 42.059 0.018 0.000 1.398 721 L HN 0.543 nan 8.230 nan 0.000 0.429 722 S N -0.867 114.827 115.700 -0.009 0.000 2.428 722 S HA -0.107 4.370 4.470 0.012 0.000 0.230 722 S C 0.412 174.975 174.600 -0.061 0.000 1.014 722 S CA 0.879 59.061 58.200 -0.030 0.000 0.957 722 S CB -0.166 63.018 63.200 -0.026 0.000 0.784 722 S HN 0.663 nan 8.310 nan 0.000 0.499 723 D N 0.471 120.832 120.400 -0.064 0.000 2.467 723 D HA 0.325 4.973 4.640 0.012 0.000 0.220 723 D C 1.071 177.303 176.300 -0.114 0.000 1.103 723 D CA -0.222 53.720 54.000 -0.097 0.000 0.886 723 D CB 0.938 41.681 40.800 -0.094 0.000 1.025 723 D HN -0.109 nan 8.370 nan 0.000 0.514 724 R N 2.810 123.202 120.500 -0.180 0.000 2.081 724 R HA -0.103 4.244 4.340 0.012 0.000 0.235 724 R C 2.084 178.318 176.300 -0.109 0.000 1.131 724 R CA 1.832 57.779 56.100 -0.256 0.000 0.960 724 R CB -0.503 29.444 30.300 -0.589 0.000 0.856 724 R HN 0.588 nan 8.270 nan 0.000 0.436 725 K N 0.315 120.603 120.400 -0.187 0.000 2.001 725 K HA -0.319 4.008 4.320 0.012 0.000 0.214 725 K C 2.386 178.807 176.600 -0.299 0.000 1.050 725 K CA 2.366 58.433 56.287 -0.367 0.000 0.934 725 K CB -0.314 31.851 32.500 -0.559 0.000 0.718 725 K HN 0.166 nan 8.250 nan 0.000 0.443 726 Q N 0.339 120.001 119.800 -0.230 0.000 2.181 726 Q HA -0.121 4.226 4.340 0.012 0.000 0.205 726 Q C 1.625 177.564 176.000 -0.102 0.000 0.980 726 Q CA 2.422 58.112 55.803 -0.189 0.000 0.862 726 Q CB -0.396 28.257 28.738 -0.142 0.000 0.905 726 Q HN 0.458 nan 8.270 nan 0.000 0.429 727 T N -0.550 114.001 114.554 -0.006 0.000 2.674 727 T HA -0.191 4.167 4.350 0.012 0.000 0.265 727 T C 1.972 176.748 174.700 0.127 0.000 1.039 727 T CA 1.386 63.549 62.100 0.105 0.000 1.150 727 T CB -0.922 68.105 68.868 0.264 0.000 0.864 727 T HN 0.405 nan 8.240 nan 0.000 0.427 728 C N 1.513 120.925 119.300 0.187 0.000 2.385 728 C HA -0.137 4.330 4.460 0.012 0.000 0.275 728 C C 3.052 178.004 174.990 -0.064 0.000 1.207 728 C CA 0.910 60.000 59.018 0.121 0.000 1.760 728 C CB -1.016 26.821 27.740 0.162 0.000 2.051 728 C HN 0.498 nan 8.230 nan 0.000 0.467 729 K N 0.701 120.976 120.400 -0.209 0.000 2.103 729 K HA -0.122 4.206 4.320 0.012 0.000 0.207 729 K C 1.606 178.096 176.600 -0.182 0.000 1.048 729 K CA 1.590 57.586 56.287 -0.485 0.000 0.930 729 K CB -0.681 31.419 32.500 -0.667 0.000 0.716 729 K HN 0.665 nan 8.250 nan 0.000 0.444 730 N N 0.032 118.684 118.700 -0.080 0.000 2.250 730 N HA -0.032 4.715 4.740 0.012 0.000 0.181 730 N C 1.826 177.362 175.510 0.044 0.000 1.017 730 N CA 1.239 54.285 53.050 -0.008 0.000 0.866 730 N CB -0.335 38.153 38.487 0.003 0.000 0.985 730 N HN 0.121 nan 8.380 nan 0.000 0.429 731 V N 1.412 121.366 119.914 0.066 0.000 2.407 731 V HA -0.087 4.040 4.120 0.012 0.000 0.245 731 V C 2.220 178.376 176.094 0.102 0.000 1.041 731 V CA 0.807 63.165 62.300 0.097 0.000 1.040 731 V CB -0.388 31.524 31.823 0.149 0.000 0.671 731 V HN 0.155 nan 8.190 nan 0.000 0.455 732 L N 0.173 121.447 121.223 0.084 0.000 2.291 732 L HA -0.026 4.321 4.340 0.012 0.000 0.214 732 L C 2.127 179.040 176.870 0.071 0.000 1.120 732 L CA 1.695 56.549 54.840 0.024 0.000 0.799 732 L CB -0.626 41.318 42.059 -0.191 0.000 0.925 732 L HN 0.361 nan 8.230 nan 0.000 0.446 733 E N -0.414 119.889 120.200 0.170 0.000 2.216 733 E HA -0.123 4.234 4.350 0.012 0.000 0.192 733 E C 2.161 178.877 176.600 0.193 0.000 0.988 733 E CA 0.994 57.554 56.400 0.267 0.000 0.834 733 E CB -0.007 29.835 29.700 0.237 0.000 0.772 733 E HN 0.620 nan 8.360 nan 0.000 0.479 734 K N 0.709 121.191 120.400 0.137 0.000 2.137 734 K HA 0.152 4.480 4.320 0.012 0.000 0.202 734 K C 2.169 178.841 176.600 0.120 0.000 1.052 734 K CA 0.998 57.352 56.287 0.112 0.000 0.961 734 K CB -1.446 31.102 32.500 0.081 0.000 0.741 734 K HN 0.144 nan 8.250 nan 0.000 0.452 735 L N 0.104 121.396 121.223 0.115 0.000 2.095 735 L HA 0.481 4.828 4.340 0.012 0.000 0.204 735 L C 1.565 178.563 176.870 0.213 0.000 1.080 735 L CA 0.966 55.868 54.840 0.105 0.000 0.759 735 L CB -0.491 41.583 42.059 0.024 0.000 0.914 735 L HN 0.425 nan 8.230 nan 0.000 0.439 736 I N 0.049 120.770 120.570 0.251 0.000 2.382 736 I HA 0.312 4.490 4.170 0.012 0.000 0.285 736 I C 0.780 177.092 176.117 0.324 0.000 1.007 736 I CA -0.324 61.183 61.300 0.346 0.000 1.142 736 I CB 1.517 39.767 38.000 0.417 0.000 1.289 736 I HN 0.290 nan 8.210 nan 0.000 0.453 737 L N 3.146 124.504 121.223 0.224 0.000 1.947 737 L HA -0.020 4.327 4.340 0.012 0.000 0.211 737 L C 1.030 177.980 176.870 0.132 0.000 1.098 737 L CA 0.738 55.677 54.840 0.165 0.000 0.767 737 L CB -0.310 41.816 42.059 0.110 0.000 0.891 737 L HN 0.622 nan 8.230 nan 0.000 0.436 738 D N 1.636 122.081 120.400 0.075 0.000 3.061 738 D HA -0.120 4.527 4.640 0.012 0.000 0.226 738 D C 0.787 177.041 176.300 -0.077 0.000 1.168 738 D CA 0.839 54.847 54.000 0.013 0.000 0.822 738 D CB 0.949 41.755 40.800 0.009 0.000 1.152 738 D HN 0.249 nan 8.370 nan 0.000 0.555 739 K N 2.387 122.708 120.400 -0.133 0.000 2.487 739 K HA 0.051 4.378 4.320 0.012 0.000 0.192 739 K C 1.547 177.903 176.600 -0.407 0.000 1.027 739 K CA 1.238 57.312 56.287 -0.355 0.000 1.054 739 K CB -0.693 31.724 32.500 -0.139 0.000 0.824 739 K HN 0.660 nan 8.250 nan 0.000 0.510 740 D N 0.799 121.074 120.400 -0.208 0.000 2.349 740 D HA -0.021 4.627 4.640 0.012 0.000 0.224 740 D C 1.563 177.825 176.300 -0.063 0.000 1.029 740 D CA 0.278 54.219 54.000 -0.098 0.000 0.879 740 D CB -0.117 40.669 40.800 -0.024 0.000 0.906 740 D HN 0.271 nan 8.370 nan 0.000 0.528 741 K N -0.296 119.991 120.400 -0.188 0.000 2.417 741 K HA 0.219 4.546 4.320 0.012 0.000 0.196 741 K C -0.660 176.065 176.600 0.208 0.000 1.023 741 K CA 0.046 56.345 56.287 0.020 0.000 1.122 741 K CB -0.358 32.223 32.500 0.135 0.000 0.850 741 K HN 0.792 nan 8.250 nan 0.000 0.521 742 Y N -2.820 117.579 120.300 0.166 0.000 2.774 742 Y HA 0.434 4.991 4.550 0.011 0.000 0.346 742 Y C -1.331 174.379 175.900 -0.317 0.000 1.222 742 Y CA -1.509 56.555 58.100 -0.060 0.000 1.088 742 Y CB 0.595 38.748 38.460 -0.512 0.000 1.354 742 Y HN -0.272 nan 8.280 nan 0.000 0.455 743 Q N 1.022 120.595 119.800 -0.378 0.000 2.345 743 Q HA 0.479 4.826 4.340 0.012 0.000 0.275 743 Q C -2.039 173.628 176.000 -0.554 0.000 1.063 743 Q CA -0.646 54.865 55.803 -0.487 0.000 0.819 743 Q CB 3.318 31.696 28.738 -0.601 0.000 1.356 743 Q HN 0.686 nan 8.270 nan 0.000 0.418 744 F N 0.326 120.200 119.950 -0.128 0.000 2.415 744 F HA 0.661 5.193 4.527 0.009 0.000 0.348 744 F C 0.951 176.682 175.800 -0.114 0.000 1.119 744 F CA -0.322 57.636 58.000 -0.069 0.000 1.069 744 F CB 1.726 40.745 39.000 0.032 0.000 1.124 744 F HN 0.536 nan 8.300 nan 0.000 0.472 745 G N 2.217 111.069 108.800 0.087 0.000 2.644 745 G HA2 0.295 4.263 3.960 0.012 0.000 0.307 745 G HA3 0.295 4.263 3.960 0.012 0.000 0.307 745 G C 0.470 175.459 174.900 0.150 0.000 1.250 745 G CA -0.738 44.334 45.100 -0.047 0.000 0.996 745 G HN 0.602 nan 8.290 nan 0.000 0.489 746 K N -1.313 119.120 120.400 0.054 0.000 2.059 746 K HA -0.182 4.146 4.320 0.012 0.000 0.212 746 K C 2.037 178.755 176.600 0.198 0.000 1.050 746 K CA 2.599 58.933 56.287 0.078 0.000 0.927 746 K CB -0.077 32.438 32.500 0.025 0.000 0.714 746 K HN 0.555 nan 8.250 nan 0.000 0.447 747 T N -3.015 111.685 114.554 0.243 0.000 3.058 747 T HA 0.310 4.668 4.350 0.012 0.000 0.278 747 T C -0.122 174.737 174.700 0.264 0.000 0.974 747 T CA -0.651 61.641 62.100 0.321 0.000 0.893 747 T CB 0.449 69.420 68.868 0.172 0.000 1.138 747 T HN -0.004 nan 8.240 nan 0.000 0.529 748 K N 0.677 121.126 120.400 0.083 0.000 2.523 748 K HA 0.593 4.920 4.320 0.012 0.000 0.257 748 K C -1.497 174.965 176.600 -0.230 0.000 0.932 748 K CA -0.765 55.448 56.287 -0.122 0.000 0.812 748 K CB 2.548 35.156 32.500 0.179 0.000 1.326 748 K HN 0.162 nan 8.250 nan 0.000 0.433 749 I N 2.932 123.322 120.570 -0.300 0.000 2.342 749 I HA 0.263 4.440 4.170 0.012 0.000 0.291 749 I C -0.508 175.628 176.117 0.033 0.000 1.010 749 I CA -0.314 60.818 61.300 -0.281 0.000 1.308 749 I CB 0.447 38.124 38.000 -0.537 0.000 1.400 749 I HN 0.337 nan 8.210 nan 0.000 0.488 750 F N 5.906 125.610 119.950 -0.410 0.000 2.391 750 F HA 0.417 4.950 4.527 0.011 0.000 0.359 750 F C -0.097 175.639 175.800 -0.106 0.000 1.122 750 F CA -0.687 57.190 58.000 -0.204 0.000 1.120 750 F CB 0.762 39.542 39.000 -0.366 0.000 1.142 750 F HN 0.272 nan 8.300 nan 0.000 0.483 751 F N 3.122 123.281 119.950 0.350 0.000 2.425 751 F HA 0.490 5.022 4.527 0.009 0.000 0.331 751 F C 0.631 176.637 175.800 0.343 0.000 1.085 751 F CA -0.988 57.223 58.000 0.352 0.000 1.028 751 F CB 0.932 40.043 39.000 0.185 0.000 1.177 751 F HN 0.280 nan 8.300 nan 0.000 0.487 752 R N 1.165 121.924 120.500 0.431 0.000 2.707 752 R HA 0.494 4.841 4.340 0.012 0.000 0.270 752 R C -0.126 176.255 176.300 0.135 0.000 1.083 752 R CA -0.490 55.662 56.100 0.088 0.000 1.182 752 R CB 0.520 30.811 30.300 -0.016 0.000 1.084 752 R HN 0.757 nan 8.270 nan 0.000 0.528 753 A N 0.166 123.018 122.820 0.053 0.000 2.483 753 A HA 0.373 4.701 4.320 0.012 0.000 0.238 753 A C 1.261 178.871 177.584 0.044 0.000 1.070 753 A CA 0.760 52.825 52.037 0.047 0.000 0.770 753 A CB -0.311 18.720 19.000 0.052 0.000 1.008 753 A HN 0.879 nan 8.150 nan 0.000 0.497 754 G N 0.202 108.964 108.800 -0.063 0.000 2.184 754 G HA2 -0.271 3.696 3.960 0.012 0.000 0.264 754 G HA3 -0.271 3.696 3.960 0.012 0.000 0.264 754 G C 0.824 175.661 174.900 -0.105 0.000 0.975 754 G CA 0.826 45.836 45.100 -0.150 0.000 0.642 754 G HN 0.676 nan 8.290 nan 0.000 0.536 755 Q N -0.130 119.649 119.800 -0.036 0.000 2.134 755 Q HA 0.208 4.555 4.340 0.012 0.000 0.195 755 Q C 2.952 178.868 176.000 -0.140 0.000 0.958 755 Q CA 1.406 57.237 55.803 0.046 0.000 0.840 755 Q CB -0.683 28.199 28.738 0.240 0.000 0.918 755 Q HN 0.512 nan 8.270 nan 0.000 0.467 756 V N 1.821 121.517 119.914 -0.364 0.000 2.490 756 V HA -0.248 3.879 4.120 0.012 0.000 0.250 756 V C 2.364 178.297 176.094 -0.267 0.000 1.061 756 V CA 1.689 63.699 62.300 -0.483 0.000 1.064 756 V CB -1.074 30.525 31.823 -0.373 0.000 0.670 756 V HN 0.305 nan 8.190 nan 0.000 0.461 757 A N -0.662 121.997 122.820 -0.269 0.000 1.883 757 A HA -0.291 4.037 4.320 0.012 0.000 0.217 757 A C 2.173 179.713 177.584 -0.073 0.000 1.186 757 A CA 2.193 54.072 52.037 -0.263 0.000 0.624 757 A CB -0.788 17.767 19.000 -0.742 0.000 0.822 757 A HN 0.623 nan 8.150 nan 0.000 0.444 758 Y N 0.662 120.871 120.300 -0.152 0.000 2.181 758 Y HA -0.151 4.407 4.550 0.013 0.000 0.288 758 Y C 1.938 177.777 175.900 -0.103 0.000 1.146 758 Y CA 1.564 59.624 58.100 -0.067 0.000 1.164 758 Y CB -0.434 38.012 38.460 -0.023 0.000 0.982 758 Y HN 0.231 nan 8.280 nan 0.000 0.515 759 L N -0.118 120.910 121.223 -0.326 0.000 1.989 759 L HA -0.231 4.117 4.340 0.012 0.000 0.211 759 L C 2.378 179.098 176.870 -0.251 0.000 1.071 759 L CA 1.796 56.344 54.840 -0.486 0.000 0.749 759 L CB -0.675 40.900 42.059 -0.808 0.000 0.890 759 L HN 0.134 nan 8.230 nan 0.000 0.431 760 E N 0.458 120.592 120.200 -0.110 0.000 2.409 760 E HA -0.180 4.178 4.350 0.012 0.000 0.198 760 E C 2.288 178.861 176.600 -0.045 0.000 1.024 760 E CA 1.327 57.717 56.400 -0.017 0.000 0.861 760 E CB -0.061 29.642 29.700 0.004 0.000 0.788 760 E HN 0.549 nan 8.360 nan 0.000 0.521 761 K N 1.381 121.733 120.400 -0.079 0.000 2.098 761 K HA 0.010 4.337 4.320 0.012 0.000 0.203 761 K C 2.024 178.572 176.600 -0.087 0.000 1.051 761 K CA 1.019 57.281 56.287 -0.042 0.000 0.957 761 K CB -0.906 31.614 32.500 0.034 0.000 0.738 761 K HN 0.331 nan 8.250 nan 0.000 0.447 762 I N -2.282 118.165 120.570 -0.205 0.000 2.406 762 I HA 0.018 4.195 4.170 0.012 0.000 0.249 762 I C 2.557 178.605 176.117 -0.115 0.000 1.122 762 I CA 1.212 62.398 61.300 -0.190 0.000 1.431 762 I CB -0.156 37.646 38.000 -0.330 0.000 1.087 762 I HN 0.198 nan 8.210 nan 0.000 0.424 763 R N 1.584 122.024 120.500 -0.100 0.000 2.096 763 R HA -0.111 4.236 4.340 0.012 0.000 0.235 763 R C 2.349 178.620 176.300 -0.049 0.000 1.127 763 R CA 1.580 57.651 56.100 -0.049 0.000 0.968 763 R CB -0.246 30.059 30.300 0.008 0.000 0.861 763 R HN 0.568 nan 8.270 nan 0.000 0.440 764 A N 0.603 123.395 122.820 -0.046 0.000 1.929 764 A HA -0.123 4.204 4.320 0.012 0.000 0.216 764 A C 1.609 179.173 177.584 -0.032 0.000 1.176 764 A CA 1.474 53.489 52.037 -0.037 0.000 0.628 764 A CB -0.272 18.713 19.000 -0.024 0.000 0.816 764 A HN 0.286 nan 8.150 nan 0.000 0.444 765 D N -0.263 120.120 120.400 -0.028 0.000 2.117 765 D HA -0.136 4.511 4.640 0.012 0.000 0.198 765 D C 1.890 178.179 176.300 -0.018 0.000 0.982 765 D CA 1.500 55.493 54.000 -0.012 0.000 0.828 765 D CB -0.146 40.651 40.800 -0.005 0.000 0.967 765 D HN 0.594 nan 8.370 nan 0.000 0.464 766 K N 0.404 120.787 120.400 -0.029 0.000 1.969 766 K HA -0.162 4.166 4.320 0.012 0.000 0.216 766 K C 2.124 178.706 176.600 -0.030 0.000 1.048 766 K CA 1.009 57.279 56.287 -0.029 0.000 0.948 766 K CB -0.294 32.184 32.500 -0.037 0.000 0.726 766 K HN -0.080 nan 8.250 nan 0.000 0.442 767 L N 1.224 122.425 121.223 -0.037 0.000 2.129 767 L HA -0.193 4.155 4.340 0.012 0.000 0.212 767 L C 2.798 179.644 176.870 -0.038 0.000 1.087 767 L CA 1.651 56.468 54.840 -0.039 0.000 0.757 767 L CB -0.890 41.142 42.059 -0.046 0.000 0.896 767 L HN 0.183 nan 8.230 nan 0.000 0.434 768 R N -0.380 120.097 120.500 -0.039 0.000 2.057 768 R HA 0.007 4.354 4.340 0.012 0.000 0.229 768 R C 2.361 178.639 176.300 -0.035 0.000 1.136 768 R CA 1.204 57.276 56.100 -0.047 0.000 0.952 768 R CB -1.028 29.239 30.300 -0.055 0.000 0.848 768 R HN 0.489 nan 8.270 nan 0.000 0.430 769 A N 0.240 123.047 122.820 -0.022 0.000 2.019 769 A HA 0.149 4.476 4.320 0.012 0.000 0.219 769 A C 2.530 180.106 177.584 -0.014 0.000 1.164 769 A CA 1.739 53.770 52.037 -0.011 0.000 0.644 769 A CB -0.909 18.090 19.000 -0.002 0.000 0.805 769 A HN 0.729 nan 8.150 nan 0.000 0.449 770 A N -0.898 121.911 122.820 -0.019 0.000 1.929 770 A HA 0.062 4.389 4.320 0.012 0.000 0.216 770 A C 2.436 180.007 177.584 -0.021 0.000 1.176 770 A CA 1.740 53.765 52.037 -0.020 0.000 0.628 770 A CB -1.439 17.546 19.000 -0.024 0.000 0.816 770 A HN 1.010 nan 8.150 nan 0.000 0.444 771 C N -0.007 119.278 119.300 -0.026 0.000 2.489 771 C HA 0.192 4.659 4.460 0.012 0.000 0.279 771 C C 2.491 177.469 174.990 -0.021 0.000 1.266 771 C CA 1.265 60.267 59.018 -0.026 0.000 1.707 771 C CB -1.177 26.543 27.740 -0.034 0.000 2.059 771 C HN 0.532 nan 8.230 nan 0.000 0.481 772 I N 1.228 121.784 120.570 -0.023 0.000 2.236 772 I HA -0.311 3.866 4.170 0.012 0.000 0.249 772 I C 3.274 179.387 176.117 -0.006 0.000 1.102 772 I CA 2.185 63.475 61.300 -0.016 0.000 1.365 772 I CB -0.585 37.406 38.000 -0.015 0.000 1.051 772 I HN 0.595 nan 8.210 nan 0.000 0.420 773 R N 1.347 121.843 120.500 -0.007 0.000 2.088 773 R HA -0.166 4.181 4.340 0.012 0.000 0.232 773 R C 2.006 178.305 176.300 -0.002 0.000 1.136 773 R CA 2.143 58.242 56.100 -0.003 0.000 0.926 773 R CB -1.808 28.488 30.300 -0.006 0.000 0.837 773 R HN 0.406 nan 8.270 nan 0.000 0.429 774 I N 0.902 121.467 120.570 -0.008 0.000 2.264 774 I HA -0.342 3.836 4.170 0.012 0.000 0.248 774 I C 2.937 179.055 176.117 0.002 0.000 1.111 774 I CA 1.808 63.102 61.300 -0.010 0.000 1.382 774 I CB -0.323 37.665 38.000 -0.019 0.000 1.060 774 I HN 0.484 nan 8.210 nan 0.000 0.418 775 Q N 1.199 121.001 119.800 0.003 0.000 1.990 775 Q HA -0.228 4.120 4.340 0.012 0.000 0.200 775 Q C 2.277 178.292 176.000 0.025 0.000 0.980 775 Q CA 1.878 57.689 55.803 0.012 0.000 0.832 775 Q CB -0.273 28.466 28.738 0.002 0.000 0.897 775 Q HN 0.545 nan 8.270 nan 0.000 0.427 776 K N 0.157 120.569 120.400 0.019 0.000 2.113 776 K HA -0.154 4.173 4.320 0.012 0.000 0.208 776 K C 1.876 178.501 176.600 0.041 0.000 1.047 776 K CA 1.865 58.167 56.287 0.026 0.000 0.928 776 K CB -0.490 32.021 32.500 0.019 0.000 0.716 776 K HN 0.034 nan 8.250 nan 0.000 0.446 777 T N 2.108 116.687 114.554 0.041 0.000 2.674 777 T HA -0.082 4.275 4.350 0.012 0.000 0.265 777 T C 2.009 176.775 174.700 0.110 0.000 1.039 777 T CA 1.714 63.849 62.100 0.059 0.000 1.150 777 T CB -0.262 68.623 68.868 0.029 0.000 0.864 777 T HN 0.208 nan 8.240 nan 0.000 0.427 778 I N 1.470 122.101 120.570 0.101 0.000 2.286 778 I HA -0.197 3.980 4.170 0.012 0.000 0.248 778 I C 3.283 179.511 176.117 0.187 0.000 1.115 778 I CA 1.402 62.805 61.300 0.172 0.000 1.392 778 I CB -0.541 37.528 38.000 0.115 0.000 1.065 778 I HN 0.193 nan 8.210 nan 0.000 0.418 779 R N 1.067 121.632 120.500 0.108 0.000 2.105 779 R HA -0.096 4.252 4.340 0.012 0.000 0.239 779 R C 2.275 178.617 176.300 0.070 0.000 1.135 779 R CA 1.752 57.896 56.100 0.074 0.000 0.967 779 R CB -2.188 28.139 30.300 0.044 0.000 0.861 779 R HN 0.555 nan 8.270 nan 0.000 0.442 780 G N -1.192 107.661 108.800 0.089 0.000 2.396 780 G HA2 -0.175 3.793 3.960 0.012 0.000 0.214 780 G HA3 -0.175 3.793 3.960 0.012 0.000 0.214 780 G C 1.555 176.523 174.900 0.113 0.000 1.166 780 G CA 0.679 45.825 45.100 0.077 0.000 0.793 780 G HN 0.746 nan 8.290 nan 0.000 0.533 781 W N 1.746 123.049 121.300 0.005 0.000 2.335 781 W HA -0.051 4.617 4.660 0.013 0.000 0.311 781 W C 2.643 179.172 176.519 0.017 0.000 1.213 781 W CA 3.104 60.455 57.345 0.010 0.000 1.274 781 W CB -0.463 29.002 29.460 0.007 0.000 1.148 781 W HN 0.202 nan 8.180 nan 0.000 0.498 782 L N -0.401 120.786 121.223 -0.060 0.000 2.291 782 L HA -0.023 4.324 4.340 0.012 0.000 0.214 782 L C 2.123 178.873 176.870 -0.200 0.000 1.120 782 L CA 2.025 56.699 54.840 -0.277 0.000 0.799 782 L CB -1.190 40.854 42.059 -0.026 0.000 0.925 782 L HN 0.197 nan 8.230 nan 0.000 0.446 783 M N -1.151 118.390 119.600 -0.099 0.000 2.254 783 M HA -0.038 4.449 4.480 0.012 0.000 0.265 783 M C 2.472 178.735 176.300 -0.062 0.000 1.066 783 M CA 1.295 56.556 55.300 -0.065 0.000 1.123 783 M CB -0.612 31.967 32.600 -0.036 0.000 1.388 783 M HN 0.520 nan 8.290 nan 0.000 0.425 784 R N -0.926 119.515 120.500 -0.098 0.000 2.119 784 R HA -0.067 4.280 4.340 0.012 0.000 0.222 784 R C 2.291 178.537 176.300 -0.090 0.000 1.088 784 R CA 0.856 56.930 56.100 -0.044 0.000 0.984 784 R CB -0.057 30.219 30.300 -0.040 0.000 0.884 784 R HN 0.151 nan 8.270 nan 0.000 0.447 785 K N 0.998 121.218 120.400 -0.300 0.000 2.097 785 K HA -0.125 4.202 4.320 0.012 0.000 0.205 785 K C 1.917 178.403 176.600 -0.190 0.000 1.050 785 K CA 1.395 57.476 56.287 -0.344 0.000 0.938 785 K CB -0.122 31.970 32.500 -0.680 0.000 0.718 785 K HN 0.277 nan 8.250 nan 0.000 0.442 786 K N -0.881 119.434 120.400 -0.141 0.000 2.217 786 K HA -0.110 4.218 4.320 0.012 0.000 0.202 786 K C 2.040 178.644 176.600 0.006 0.000 1.051 786 K CA 1.166 57.413 56.287 -0.066 0.000 0.952 786 K CB -0.254 32.218 32.500 -0.047 0.000 0.736 786 K HN 0.332 nan 8.250 nan 0.000 0.453 787 Y N 1.031 121.272 120.300 -0.099 0.000 2.130 787 Y HA -0.202 4.355 4.550 0.013 0.000 0.287 787 Y C 2.588 178.449 175.900 -0.065 0.000 1.124 787 Y CA 2.523 60.581 58.100 -0.070 0.000 1.118 787 Y CB -0.749 37.675 38.460 -0.061 0.000 0.994 787 Y HN 0.071 nan 8.280 nan 0.000 0.497 788 M N 0.523 120.068 119.600 -0.093 0.000 2.192 788 M HA -0.269 4.219 4.480 0.012 0.000 0.259 788 M C 2.234 178.429 176.300 -0.176 0.000 1.071 788 M CA 2.786 57.989 55.300 -0.162 0.000 1.082 788 M CB -1.541 31.017 32.600 -0.070 0.000 1.373 788 M HN 0.483 nan 8.290 nan 0.000 0.408 789 R N 0.242 120.658 120.500 -0.140 0.000 2.057 789 R HA 0.027 4.374 4.340 0.012 0.000 0.229 789 R C 2.450 178.669 176.300 -0.136 0.000 1.136 789 R CA 1.844 57.874 56.100 -0.117 0.000 0.952 789 R CB -0.607 29.640 30.300 -0.089 0.000 0.848 789 R HN 0.907 nan 8.270 nan 0.000 0.430 790 M N -0.258 119.254 119.600 -0.147 0.000 2.460 790 M HA 0.037 4.524 4.480 0.012 0.000 0.263 790 M C 2.327 178.501 176.300 -0.210 0.000 1.071 790 M CA 1.854 57.072 55.300 -0.137 0.000 1.096 790 M CB -0.434 32.121 32.600 -0.076 0.000 1.408 790 M HN -0.006 nan 8.290 nan 0.000 0.463 791 R N 3.026 123.308 120.500 -0.362 0.000 2.075 791 R HA -0.029 4.318 4.340 0.012 0.000 0.232 791 R C 2.032 178.205 176.300 -0.212 0.000 1.126 791 R CA 1.728 57.587 56.100 -0.402 0.000 0.963 791 R CB -1.363 28.576 30.300 -0.602 0.000 0.858 791 R HN 0.824 nan 8.270 nan 0.000 0.435 792 R N 0.191 120.589 120.500 -0.169 0.000 4.031 792 R HA 0.306 4.654 4.340 0.012 0.000 0.269 792 R C 0.572 176.822 176.300 -0.083 0.000 1.668 792 R CA 0.140 56.176 56.100 -0.106 0.000 1.432 792 R CB -0.926 29.321 30.300 -0.088 0.000 1.374 792 R HN 0.401 nan 8.270 nan 0.000 0.681 793 G N 2.142 110.893 108.800 -0.083 0.000 2.396 793 G HA2 -0.300 3.668 3.960 0.012 0.000 0.288 793 G HA3 -0.300 3.668 3.960 0.012 0.000 0.288 793 G C 0.052 174.921 174.900 -0.051 0.000 0.926 793 G CA 0.786 45.850 45.100 -0.059 0.000 1.211 793 G HN 0.649 nan 8.290 nan 0.000 0.496 794 D N -0.559 119.807 120.400 -0.056 0.000 2.328 794 D HA 0.503 5.150 4.640 0.012 0.000 0.221 794 D C 1.320 177.599 176.300 -0.036 0.000 1.072 794 D CA 1.103 55.076 54.000 -0.045 0.000 0.850 794 D CB 0.040 40.809 40.800 -0.052 0.000 0.922 794 D HN 0.803 nan 8.370 nan 0.000 0.516 795 A N 0.000 122.800 122.820 -0.033 0.000 2.254 795 A HA 0.000 4.327 4.320 0.012 0.000 0.244 795 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 795 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 795 A HN 0.000 nan 8.150 nan 0.000 0.486