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 2w6n_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLDKIVIANR GEIALRILRA CKELGIKTVA VHSSADRDLK HVLLADETVC DATA SEQUENCE IGPAPSVKSY LNIPAIISAA EITGAVAIHP GYGFLSENAN FAEQVERSGF DATA SEQUENCE IFIGPKAETI RLMGDKVSAI AAMKKAGVPC VPGSDGPLGD DMDKNRAIAK DATA SEQUENCE RIGYPVIIKA SGGGGGRGMR VVRGDAELAQ SISMTRAEAK AAFSNDMVYM DATA SEQUENCE EKYLENPRHV EIQVLADGQG NAIYLAERDC SMQRRHQKVV EEAPAPGITP DATA SEQUENCE ELRRYIGERC AKACVDIGYR GAGTFEFLFE NGEFYFIEMN TRIQVEHPVT DATA SEQUENCE EMITGVDLIK EQLRIAAGQP LSIKQEEVHV RGHAVECRIN AEDPNTFLPS DATA SEQUENCE PGKITRFHAP GGFGVRWESH IYAGYTVPPY YDSMIGKLIC YGENRDVAIA DATA SEQUENCE RMKNALQELI IDGIKTNVDL QIRIMNDENF QHGGTNIHYL EKKLG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 L N 2.827 124.055 121.223 0.008 0.000 2.559 2 L HA 0.077 4.416 4.340 -0.002 0.000 0.274 2 L C 0.860 177.740 176.870 0.017 0.000 1.205 2 L CA 0.178 55.026 54.840 0.014 0.000 0.907 2 L CB 0.081 42.149 42.059 0.015 0.000 1.153 2 L HN 0.840 nan 8.230 nan 0.000 0.490 3 D N 2.371 122.785 120.400 0.022 0.000 2.117 3 D HA -0.084 4.555 4.640 -0.002 0.000 0.198 3 D C 0.513 176.827 176.300 0.023 0.000 0.982 3 D CA 1.400 55.412 54.000 0.021 0.000 0.828 3 D CB 0.412 41.226 40.800 0.024 0.000 0.967 3 D HN 0.474 nan 8.370 nan 0.000 0.464 4 K N -0.342 120.076 120.400 0.030 0.000 2.561 4 K HA 0.358 4.677 4.320 -0.002 0.000 0.254 4 K C -1.638 174.980 176.600 0.030 0.000 0.942 4 K CA -0.804 55.499 56.287 0.028 0.000 0.818 4 K CB 1.251 33.770 32.500 0.031 0.000 1.306 4 K HN 0.159 nan 8.250 nan 0.000 0.435 5 I N 0.368 120.950 120.570 0.020 0.000 2.730 5 I HA 0.537 4.706 4.170 -0.002 0.000 0.298 5 I C -1.049 175.071 176.117 0.004 0.000 1.089 5 I CA -1.096 60.212 61.300 0.015 0.000 1.041 5 I CB 2.175 40.188 38.000 0.022 0.000 1.235 5 I HN 0.185 nan 8.210 nan 0.000 0.423 6 V N 5.932 125.838 119.914 -0.014 0.000 2.498 6 V HA 0.302 4.421 4.120 -0.002 0.000 0.279 6 V C 0.360 176.462 176.094 0.014 0.000 1.048 6 V CA -0.212 62.082 62.300 -0.010 0.000 0.967 6 V CB 1.185 32.980 31.823 -0.047 0.000 0.988 6 V HN 0.502 nan 8.190 nan 0.000 0.473 7 I N 4.601 125.183 120.570 0.019 0.000 2.282 7 I HA 0.327 4.496 4.170 -0.002 0.000 0.290 7 I C 0.893 177.012 176.117 0.004 0.000 1.090 7 I CA -0.123 61.168 61.300 -0.015 0.000 1.231 7 I CB 1.030 38.996 38.000 -0.055 0.000 1.434 7 I HN 0.687 nan 8.210 nan 0.000 0.487 8 A N 6.026 128.859 122.820 0.021 0.000 3.135 8 A HA 0.327 4.646 4.320 -0.002 0.000 0.253 8 A C 0.162 177.734 177.584 -0.020 0.000 1.638 8 A CA 0.019 52.083 52.037 0.044 0.000 1.295 8 A CB -0.565 18.507 19.000 0.121 0.000 1.106 8 A HN 0.765 nan 8.150 nan 0.000 0.648 9 N N 0.096 118.729 118.700 -0.111 0.000 3.449 9 N HA 0.436 5.175 4.740 -0.002 0.000 0.312 9 N C -0.965 174.279 175.510 -0.444 0.000 1.557 9 N CA -0.399 52.474 53.050 -0.295 0.000 0.864 9 N CB 1.302 39.636 38.487 -0.254 0.000 1.799 9 N HN 0.635 nan 8.380 nan 0.000 0.554 10 R N -0.924 119.246 120.500 -0.550 0.000 2.810 10 R HA 0.718 5.057 4.340 -0.002 0.000 0.266 10 R C 0.532 176.524 176.300 -0.514 0.000 1.061 10 R CA -0.051 55.737 56.100 -0.521 0.000 0.943 10 R CB 0.242 30.066 30.300 -0.794 0.000 1.237 10 R HN 0.674 nan 8.270 nan 0.000 0.459 11 G N 1.044 109.511 108.800 -0.555 0.000 2.566 11 G HA2 -0.463 3.496 3.960 -0.002 0.000 0.280 11 G HA3 -0.463 3.496 3.960 -0.002 0.000 0.280 11 G C 0.662 175.191 174.900 -0.618 0.000 1.225 11 G CA 1.031 45.538 45.100 -0.987 0.000 0.966 11 G HN 1.009 nan 8.290 nan 0.000 0.560 12 E N -0.298 119.711 120.200 -0.319 0.000 2.077 12 E HA 0.031 4.380 4.350 -0.002 0.000 0.193 12 E C 2.501 178.998 176.600 -0.172 0.000 0.989 12 E CA 2.075 58.422 56.400 -0.089 0.000 0.800 12 E CB -0.196 29.502 29.700 -0.002 0.000 0.746 12 E HN 0.801 nan 8.360 nan 0.000 0.452 13 I N 0.880 121.308 120.570 -0.236 0.000 2.394 13 I HA -0.066 4.103 4.170 -0.002 0.000 0.251 13 I C 2.225 178.107 176.117 -0.392 0.000 1.136 13 I CA 1.292 62.412 61.300 -0.300 0.000 1.425 13 I CB -0.633 36.992 38.000 -0.625 0.000 1.079 13 I HN 0.251 nan 8.210 nan 0.000 0.425 14 A N 0.061 122.572 122.820 -0.516 0.000 1.902 14 A HA -0.200 4.119 4.320 -0.002 0.000 0.217 14 A C 2.227 179.483 177.584 -0.547 0.000 1.181 14 A CA 1.923 53.535 52.037 -0.709 0.000 0.623 14 A CB -1.097 17.125 19.000 -1.297 0.000 0.818 14 A HN 0.480 nan 8.150 nan 0.000 0.443 15 L N -0.205 120.800 121.223 -0.363 0.000 2.046 15 L HA -0.106 4.233 4.340 -0.002 0.000 0.208 15 L C 2.398 179.202 176.870 -0.109 0.000 1.077 15 L CA 2.472 57.234 54.840 -0.129 0.000 0.747 15 L CB -0.703 41.325 42.059 -0.051 0.000 0.896 15 L HN 0.430 nan 8.230 nan 0.000 0.432 16 R N 0.068 120.493 120.500 -0.125 0.000 2.096 16 R HA -0.171 4.168 4.340 -0.002 0.000 0.240 16 R C 2.142 178.380 176.300 -0.104 0.000 1.139 16 R CA 2.350 58.406 56.100 -0.073 0.000 0.952 16 R CB -0.824 29.466 30.300 -0.016 0.000 0.854 16 R HN 0.522 nan 8.270 nan 0.000 0.436 17 I N 0.142 120.591 120.570 -0.201 0.000 2.252 17 I HA -0.209 3.960 4.170 -0.002 0.000 0.245 17 I C 2.304 178.341 176.117 -0.134 0.000 1.102 17 I CA 0.997 62.154 61.300 -0.239 0.000 1.385 17 I CB -0.267 37.474 38.000 -0.432 0.000 1.064 17 I HN 0.230 nan 8.210 nan 0.000 0.414 18 L N 0.806 121.963 121.223 -0.109 0.000 2.042 18 L HA -0.232 4.107 4.340 -0.002 0.000 0.210 18 L C 2.771 179.629 176.870 -0.020 0.000 1.076 18 L CA 1.649 56.468 54.840 -0.035 0.000 0.749 18 L CB -0.287 41.784 42.059 0.020 0.000 0.893 18 L HN 0.087 nan 8.230 nan 0.000 0.432 19 R N -0.294 120.192 120.500 -0.024 0.000 2.073 19 R HA -0.156 4.183 4.340 -0.002 0.000 0.234 19 R C 2.374 178.670 176.300 -0.007 0.000 1.134 19 R CA 1.403 57.498 56.100 -0.008 0.000 0.952 19 R CB -0.723 29.575 30.300 -0.003 0.000 0.850 19 R HN 0.555 nan 8.270 nan 0.000 0.433 20 A N 0.755 123.565 122.820 -0.016 0.000 1.908 20 A HA -0.222 4.097 4.320 -0.002 0.000 0.218 20 A C 2.442 180.023 177.584 -0.005 0.000 1.181 20 A CA 1.684 53.715 52.037 -0.009 0.000 0.627 20 A CB -0.979 18.011 19.000 -0.017 0.000 0.818 20 A HN 0.486 nan 8.150 nan 0.000 0.445 21 C N -0.711 118.582 119.300 -0.011 0.000 2.413 21 C HA -0.110 4.349 4.460 -0.002 0.000 0.276 21 C C 2.743 177.734 174.990 0.003 0.000 1.236 21 C CA 1.365 60.382 59.018 -0.002 0.000 1.735 21 C CB -1.088 26.651 27.740 -0.003 0.000 2.031 21 C HN 0.621 nan 8.230 nan 0.000 0.474 22 K N 0.600 121.001 120.400 0.002 0.000 2.032 22 K HA -0.177 4.142 4.320 -0.002 0.000 0.209 22 K C 1.912 178.515 176.600 0.005 0.000 1.048 22 K CA 1.501 57.791 56.287 0.005 0.000 0.927 22 K CB -0.304 32.200 32.500 0.006 0.000 0.712 22 K HN 0.611 nan 8.250 nan 0.000 0.441 23 E N 0.615 120.819 120.200 0.005 0.000 2.160 23 E HA -0.171 4.178 4.350 -0.002 0.000 0.195 23 E C 1.658 178.261 176.600 0.006 0.000 0.991 23 E CA 0.913 57.317 56.400 0.006 0.000 0.810 23 E CB -0.019 29.685 29.700 0.007 0.000 0.742 23 E HN 0.282 nan 8.360 nan 0.000 0.466 24 L N -0.568 120.659 121.223 0.005 0.000 2.592 24 L HA 0.179 4.518 4.340 -0.002 0.000 0.227 24 L C 1.191 178.064 176.870 0.006 0.000 1.127 24 L CA 0.202 55.045 54.840 0.005 0.000 0.884 24 L CB 0.242 42.304 42.059 0.006 0.000 1.065 24 L HN 0.252 nan 8.230 nan 0.000 0.457 25 G N 1.232 110.036 108.800 0.006 0.000 2.160 25 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.251 25 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.251 25 G C 0.173 175.077 174.900 0.008 0.000 1.008 25 G CA -0.116 44.988 45.100 0.006 0.000 0.724 25 G HN 0.316 nan 8.290 nan 0.000 0.514 26 I N 0.655 121.230 120.570 0.008 0.000 2.371 26 I HA 0.247 4.416 4.170 -0.002 0.000 0.290 26 I C 0.919 177.042 176.117 0.011 0.000 1.028 26 I CA -0.544 60.763 61.300 0.011 0.000 1.345 26 I CB 0.973 38.980 38.000 0.012 0.000 1.407 26 I HN -0.013 nan 8.210 nan 0.000 0.501 27 K N 4.181 124.589 120.400 0.013 0.000 2.326 27 K HA 0.239 4.558 4.320 -0.002 0.000 0.275 27 K C 0.075 176.684 176.600 0.015 0.000 1.018 27 K CA -0.191 56.104 56.287 0.014 0.000 0.962 27 K CB 0.634 33.142 32.500 0.015 0.000 0.953 27 K HN 0.669 nan 8.250 nan 0.000 0.475 28 T N -1.777 112.786 114.554 0.016 0.000 2.823 28 T HA 0.468 4.817 4.350 -0.002 0.000 0.279 28 T C -0.371 174.343 174.700 0.023 0.000 0.998 28 T CA -0.951 61.162 62.100 0.021 0.000 0.994 28 T CB 1.236 70.121 68.868 0.028 0.000 0.960 28 T HN 0.142 nan 8.240 nan 0.000 0.448 29 V N 2.298 122.227 119.914 0.025 0.000 2.350 29 V HA 0.691 4.810 4.120 -0.002 0.000 0.285 29 V C 0.309 176.434 176.094 0.052 0.000 1.014 29 V CA -1.033 61.282 62.300 0.025 0.000 0.831 29 V CB 1.045 32.871 31.823 0.004 0.000 1.000 29 V HN 1.242 nan 8.190 nan 0.000 0.433 30 A N 5.415 128.276 122.820 0.069 0.000 2.294 30 A HA 0.687 5.006 4.320 -0.002 0.000 0.316 30 A C -0.018 177.649 177.584 0.138 0.000 1.359 30 A CA -0.467 51.647 52.037 0.128 0.000 0.956 30 A CB 0.591 19.601 19.000 0.016 0.000 1.155 30 A HN 1.194 nan 8.150 nan 0.000 0.544 31 V N 2.313 122.295 119.914 0.114 0.000 2.583 31 V HA 0.738 4.857 4.120 -0.002 0.000 0.287 31 V C -0.279 175.885 176.094 0.117 0.000 1.051 31 V CA -0.165 62.150 62.300 0.024 0.000 1.010 31 V CB 0.040 31.838 31.823 -0.043 0.000 0.988 31 V HN 1.086 nan 8.190 nan 0.000 0.478 32 H N 1.480 120.520 119.070 -0.049 0.000 3.016 32 H HA 0.786 5.341 4.556 -0.002 0.000 0.362 32 H C -0.149 175.046 175.328 -0.223 0.000 1.233 32 H CA -0.188 55.839 56.048 -0.034 0.000 1.124 32 H CB 1.091 30.879 29.762 0.043 0.000 1.850 32 H HN 0.913 nan 8.280 nan 0.000 0.549 33 S N 0.444 116.035 115.700 -0.182 0.000 2.624 33 S HA 0.104 4.573 4.470 -0.002 0.000 0.263 33 S C 1.227 175.902 174.600 0.126 0.000 1.287 33 S CA -0.112 57.993 58.200 -0.158 0.000 0.990 33 S CB 0.891 64.056 63.200 -0.059 0.000 0.950 33 S HN 1.046 nan 8.310 nan 0.000 0.561 34 S N 0.561 116.287 115.700 0.043 0.000 2.447 34 S HA -0.013 4.456 4.470 -0.002 0.000 0.233 34 S C 1.748 176.435 174.600 0.145 0.000 1.006 34 S CA 0.489 58.746 58.200 0.096 0.000 0.957 34 S CB -0.974 62.235 63.200 0.015 0.000 0.773 34 S HN 1.111 nan 8.310 nan 0.000 0.507 35 A N 1.012 123.937 122.820 0.176 0.000 2.167 35 A HA 0.133 4.452 4.320 -0.002 0.000 0.214 35 A C 1.217 178.974 177.584 0.289 0.000 1.151 35 A CA 0.857 53.043 52.037 0.248 0.000 0.735 35 A CB -0.123 19.087 19.000 0.350 0.000 0.802 35 A HN 0.411 nan 8.150 nan 0.000 0.467 36 D N -1.039 119.534 120.400 0.289 0.000 2.593 36 D HA 0.168 4.807 4.640 -0.002 0.000 0.241 36 D C 1.395 177.722 176.300 0.045 0.000 1.257 36 D CA -0.083 54.067 54.000 0.250 0.000 0.828 36 D CB 0.097 41.077 40.800 0.300 0.000 1.049 36 D HN 0.352 nan 8.370 nan 0.000 0.490 37 R N 0.259 120.761 120.500 0.003 0.000 2.120 37 R HA -0.045 4.294 4.340 -0.002 0.000 0.234 37 R C 0.250 176.465 176.300 -0.142 0.000 1.123 37 R CA 0.876 56.840 56.100 -0.227 0.000 0.975 37 R CB 0.223 30.503 30.300 -0.032 0.000 0.866 37 R HN 0.059 nan 8.270 nan 0.000 0.446 38 D N 0.483 120.914 120.400 0.052 0.000 2.525 38 D HA 0.110 4.749 4.640 -0.002 0.000 0.229 38 D C -0.029 176.437 176.300 0.278 0.000 1.202 38 D CA -0.015 54.081 54.000 0.160 0.000 0.828 38 D CB 0.291 41.244 40.800 0.255 0.000 1.008 38 D HN 0.107 nan 8.370 nan 0.000 0.493 39 L N 1.253 122.568 121.223 0.154 0.000 2.490 39 L HA 0.006 4.345 4.340 -0.002 0.000 0.274 39 L C 2.071 178.975 176.870 0.056 0.000 1.201 39 L CA 0.070 54.989 54.840 0.132 0.000 0.869 39 L CB 1.064 43.162 42.059 0.064 0.000 1.123 39 L HN -0.108 nan 8.230 nan 0.000 0.484 40 K N 2.244 122.719 120.400 0.124 0.000 2.059 40 K HA -0.264 4.055 4.320 -0.002 0.000 0.212 40 K C 2.086 178.688 176.600 0.003 0.000 1.050 40 K CA 2.123 58.440 56.287 0.050 0.000 0.927 40 K CB -0.116 32.436 32.500 0.087 0.000 0.714 40 K HN 0.826 nan 8.250 nan 0.000 0.447 41 H N -0.490 118.560 119.070 -0.033 0.000 2.423 41 H HA -0.045 4.510 4.556 -0.002 0.000 0.297 41 H C 1.928 177.231 175.328 -0.043 0.000 1.075 41 H CA 1.290 57.309 56.048 -0.048 0.000 1.342 41 H CB -0.563 29.155 29.762 -0.072 0.000 1.395 41 H HN 0.052 nan 8.280 nan 0.000 0.530 42 V N 1.939 121.336 119.914 -0.863 0.000 2.332 42 V HA -0.253 3.865 4.120 -0.002 0.000 0.248 42 V C 3.077 179.010 176.094 -0.268 0.000 1.055 42 V CA 1.730 63.681 62.300 -0.582 0.000 1.038 42 V CB -0.621 30.883 31.823 -0.532 0.000 0.651 42 V HN 0.301 nan 8.190 nan 0.000 0.450 43 L N -1.003 120.105 121.223 -0.191 0.000 2.291 43 L HA -0.070 4.269 4.340 -0.002 0.000 0.214 43 L C 2.064 178.882 176.870 -0.087 0.000 1.120 43 L CA 1.095 55.864 54.840 -0.118 0.000 0.799 43 L CB -0.307 41.688 42.059 -0.106 0.000 0.925 43 L HN 0.311 nan 8.230 nan 0.000 0.446 44 L N -0.695 120.482 121.223 -0.077 0.000 2.554 44 L HA 0.230 4.569 4.340 -0.002 0.000 0.225 44 L C 1.304 178.158 176.870 -0.027 0.000 1.104 44 L CA -0.491 54.325 54.840 -0.039 0.000 0.866 44 L CB -0.131 41.920 42.059 -0.014 0.000 1.047 44 L HN 0.092 nan 8.230 nan 0.000 0.468 45 A N -0.043 122.751 122.820 -0.043 0.000 2.366 45 A HA 0.073 4.392 4.320 -0.002 0.000 0.249 45 A C 0.677 178.254 177.584 -0.011 0.000 1.084 45 A CA -0.309 51.718 52.037 -0.016 0.000 0.794 45 A CB 0.300 19.287 19.000 -0.023 0.000 1.034 45 A HN 0.132 nan 8.150 nan 0.000 0.491 46 D N 0.305 120.706 120.400 0.001 0.000 2.123 46 D HA -0.009 4.630 4.640 -0.002 0.000 0.200 46 D C 0.235 176.536 176.300 0.003 0.000 0.976 46 D CA 1.415 55.416 54.000 0.002 0.000 0.831 46 D CB 0.267 41.071 40.800 0.007 0.000 0.974 46 D HN 0.741 nan 8.370 nan 0.000 0.469 47 E N -0.716 119.488 120.200 0.007 0.000 2.367 47 E HA 0.422 4.771 4.350 -0.002 0.000 0.273 47 E C -0.679 175.932 176.600 0.018 0.000 0.903 47 E CA -0.607 55.798 56.400 0.010 0.000 0.764 47 E CB 2.535 32.241 29.700 0.010 0.000 1.252 47 E HN -0.044 nan 8.360 nan 0.000 0.446 48 T N -1.911 112.662 114.554 0.031 0.000 2.900 48 T HA 0.690 5.039 4.350 -0.002 0.000 0.295 48 T C -0.847 173.887 174.700 0.058 0.000 1.044 48 T CA -0.723 61.422 62.100 0.077 0.000 0.995 48 T CB 1.302 70.236 68.868 0.110 0.000 1.072 48 T HN 0.154 nan 8.240 nan 0.000 0.473 49 V N 1.713 121.638 119.914 0.020 0.000 2.567 49 V HA 0.394 4.513 4.120 -0.002 0.000 0.298 49 V C 0.142 176.021 176.094 -0.360 0.000 1.047 49 V CA -1.196 61.043 62.300 -0.102 0.000 0.880 49 V CB 1.400 33.168 31.823 -0.091 0.000 1.009 49 V HN 1.298 nan 8.190 nan 0.000 0.429 50 C N 6.921 125.957 119.300 -0.440 0.000 2.555 50 C HA 0.418 4.877 4.460 -0.002 0.000 0.385 50 C C 1.718 176.482 174.990 -0.377 0.000 1.296 50 C CA -0.189 58.431 59.018 -0.665 0.000 1.757 50 C CB -1.264 26.256 27.740 -0.366 0.000 2.445 50 C HN 0.884 nan 8.230 nan 0.000 0.571 51 I N 4.266 124.597 120.570 -0.398 0.000 3.956 51 I HA 0.519 4.688 4.170 -0.002 0.000 0.333 51 I C 0.836 176.803 176.117 -0.249 0.000 1.302 51 I CA 0.428 61.558 61.300 -0.283 0.000 1.122 51 I CB -0.385 37.444 38.000 -0.285 0.000 1.013 51 I HN 0.748 nan 8.210 nan 0.000 0.405 52 G N 1.435 110.081 108.800 -0.256 0.000 2.320 52 G HA2 0.263 4.222 3.960 -0.002 0.000 0.297 52 G HA3 0.263 4.222 3.960 -0.002 0.000 0.297 52 G C -3.315 171.480 174.900 -0.175 0.000 1.344 52 G CA -0.712 44.271 45.100 -0.196 0.000 0.851 52 G HN -0.118 nan 8.290 nan 0.000 0.567 53 P HA 0.403 nan 4.420 nan 0.000 0.286 53 P C 1.177 178.382 177.300 -0.158 0.000 1.293 53 P CA 0.727 63.748 63.100 -0.131 0.000 0.770 53 P CB 0.857 32.484 31.700 -0.121 0.000 1.206 54 A N -0.019 122.663 122.820 -0.231 0.000 1.883 54 A HA -0.019 4.300 4.320 -0.002 0.000 0.217 54 A C -1.123 176.307 177.584 -0.257 0.000 1.186 54 A CA 1.438 53.278 52.037 -0.328 0.000 0.624 54 A CB -2.619 15.781 19.000 -1.001 0.000 0.822 54 A HN 0.528 nan 8.150 nan 0.000 0.444 55 P HA 0.136 nan 4.420 nan 0.000 0.264 55 P C 0.602 177.932 177.300 0.049 0.000 1.193 55 P CA 0.416 63.454 63.100 -0.103 0.000 0.763 55 P CB 0.850 32.500 31.700 -0.084 0.000 0.810 56 S N 2.105 117.938 115.700 0.221 0.000 2.387 56 S HA -0.162 4.307 4.470 -0.002 0.000 0.230 56 S C 1.882 176.548 174.600 0.110 0.000 1.035 56 S CA 1.251 59.623 58.200 0.287 0.000 1.014 56 S CB -0.746 62.761 63.200 0.512 0.000 0.836 56 S HN 0.428 nan 8.310 nan 0.000 0.466 57 V N 1.405 121.368 119.914 0.083 0.000 2.469 57 V HA -0.126 3.993 4.120 -0.002 0.000 0.251 57 V C 1.731 177.812 176.094 -0.021 0.000 1.064 57 V CA 1.662 63.984 62.300 0.036 0.000 1.066 57 V CB -0.260 31.583 31.823 0.034 0.000 0.667 57 V HN 0.340 nan 8.190 nan 0.000 0.461 58 K N -0.554 119.816 120.400 -0.050 0.000 2.358 58 K HA 0.194 4.513 4.320 -0.002 0.000 0.197 58 K C 1.410 177.914 176.600 -0.159 0.000 1.025 58 K CA 0.808 57.041 56.287 -0.090 0.000 1.104 58 K CB 0.744 33.195 32.500 -0.082 0.000 0.855 58 K HN 0.735 nan 8.250 nan 0.000 0.531 59 S N -1.104 114.468 115.700 -0.212 0.000 3.517 59 S HA 0.043 4.512 4.470 -0.002 0.000 0.173 59 S C 1.479 175.791 174.600 -0.480 0.000 0.785 59 S CA -0.279 57.666 58.200 -0.426 0.000 0.932 59 S CB -0.601 62.230 63.200 -0.615 0.000 1.213 59 S HN 0.072 nan 8.310 nan 0.000 0.772 60 Y N 2.247 122.362 120.300 -0.309 0.000 2.571 60 Y HA 0.395 4.944 4.550 -0.003 0.000 0.294 60 Y C 1.680 177.339 175.900 -0.402 0.000 1.141 60 Y CA 0.344 58.099 58.100 -0.575 0.000 1.308 60 Y CB -0.490 37.143 38.460 -1.378 0.000 1.002 60 Y HN 0.238 nan 8.280 nan 0.000 0.551 61 L N -0.450 120.714 121.223 -0.098 0.000 2.728 61 L HA 0.152 4.491 4.340 -0.002 0.000 0.238 61 L C 0.523 177.323 176.870 -0.118 0.000 1.143 61 L CA -0.136 54.666 54.840 -0.063 0.000 0.937 61 L CB 0.010 42.105 42.059 0.059 0.000 1.225 61 L HN -0.018 nan 8.230 nan 0.000 0.507 62 N N 1.528 120.140 118.700 -0.146 0.000 2.555 62 N HA 0.168 4.907 4.740 -0.002 0.000 0.244 62 N C 1.004 176.449 175.510 -0.108 0.000 1.114 62 N CA 0.135 53.115 53.050 -0.115 0.000 0.963 62 N CB 0.504 38.915 38.487 -0.128 0.000 1.276 62 N HN 0.192 nan 8.380 nan 0.000 0.510 63 I N 3.822 124.346 120.570 -0.077 0.000 2.127 63 I HA -0.186 3.983 4.170 -0.002 0.000 0.241 63 I C -0.678 175.486 176.117 0.079 0.000 1.075 63 I CA 1.020 62.327 61.300 0.011 0.000 1.334 63 I CB -0.950 37.116 38.000 0.110 0.000 1.040 63 I HN 0.390 nan 8.210 nan 0.000 0.405 64 P HA -0.194 nan 4.420 nan 0.000 0.215 64 P C 1.453 178.759 177.300 0.010 0.000 1.153 64 P CA 1.953 65.076 63.100 0.038 0.000 0.853 64 P CB -0.053 31.658 31.700 0.017 0.000 0.788 65 A N -0.856 121.948 122.820 -0.027 0.000 1.898 65 A HA -0.158 4.161 4.320 -0.002 0.000 0.216 65 A C 2.219 179.766 177.584 -0.062 0.000 1.181 65 A CA 1.415 53.416 52.037 -0.060 0.000 0.620 65 A CB -1.583 17.355 19.000 -0.103 0.000 0.819 65 A HN 0.114 nan 8.150 nan 0.000 0.442 66 I N -0.382 120.161 120.570 -0.045 0.000 2.252 66 I HA -0.232 3.937 4.170 -0.002 0.000 0.245 66 I C 2.249 178.356 176.117 -0.017 0.000 1.102 66 I CA 1.209 62.497 61.300 -0.021 0.000 1.385 66 I CB -0.262 37.753 38.000 0.026 0.000 1.064 66 I HN 0.289 nan 8.210 nan 0.000 0.414 67 I N -0.059 120.530 120.570 0.032 0.000 2.315 67 I HA -0.234 3.935 4.170 -0.002 0.000 0.248 67 I C 2.557 178.635 176.117 -0.065 0.000 1.117 67 I CA 1.057 62.337 61.300 -0.032 0.000 1.404 67 I CB -0.273 37.786 38.000 0.098 0.000 1.071 67 I HN 0.138 nan 8.210 nan 0.000 0.419 68 S N 0.937 116.628 115.700 -0.016 0.000 2.383 68 S HA -0.184 4.285 4.470 -0.002 0.000 0.229 68 S C 2.267 176.840 174.600 -0.044 0.000 1.030 68 S CA 1.372 59.565 58.200 -0.011 0.000 1.002 68 S CB -0.349 62.844 63.200 -0.010 0.000 0.829 68 S HN 0.551 nan 8.310 nan 0.000 0.467 69 A N 1.555 124.330 122.820 -0.076 0.000 1.933 69 A HA 0.109 4.428 4.320 -0.002 0.000 0.218 69 A C 2.357 179.874 177.584 -0.112 0.000 1.175 69 A CA 1.682 53.669 52.037 -0.084 0.000 0.628 69 A CB -1.049 17.898 19.000 -0.090 0.000 0.814 69 A HN 0.517 nan 8.150 nan 0.000 0.444 70 A N -0.124 122.563 122.820 -0.221 0.000 1.902 70 A HA -0.170 4.149 4.320 -0.002 0.000 0.217 70 A C 1.919 179.382 177.584 -0.203 0.000 1.181 70 A CA 1.668 53.471 52.037 -0.389 0.000 0.623 70 A CB -0.542 17.875 19.000 -0.971 0.000 0.818 70 A HN 0.636 nan 8.150 nan 0.000 0.443 71 E N -0.597 119.568 120.200 -0.059 0.000 2.031 71 E HA -0.162 4.187 4.350 -0.002 0.000 0.193 71 E C 1.940 178.600 176.600 0.101 0.000 0.994 71 E CA 1.244 57.767 56.400 0.204 0.000 0.800 71 E CB -0.267 29.563 29.700 0.216 0.000 0.752 71 E HN 0.675 nan 8.360 nan 0.000 0.447 72 I N 1.294 121.886 120.570 0.037 0.000 2.493 72 I HA -0.199 3.970 4.170 -0.002 0.000 0.254 72 I C 2.154 178.285 176.117 0.023 0.000 1.160 72 I CA 1.476 62.791 61.300 0.025 0.000 1.445 72 I CB 0.007 38.009 38.000 0.003 0.000 1.086 72 I HN 0.208 nan 8.210 nan 0.000 0.433 73 T N -2.783 111.781 114.554 0.015 0.000 3.081 73 T HA 0.236 4.585 4.350 -0.002 0.000 0.250 73 T C 1.418 176.140 174.700 0.037 0.000 1.100 73 T CA 0.390 62.500 62.100 0.016 0.000 1.038 73 T CB 0.315 69.182 68.868 -0.001 0.000 0.962 73 T HN 0.501 nan 8.240 nan 0.000 0.516 74 G N 1.495 110.337 108.800 0.069 0.000 2.176 74 G HA2 -0.014 3.945 3.960 -0.002 0.000 0.252 74 G HA3 -0.014 3.945 3.960 -0.002 0.000 0.252 74 G C 0.263 175.229 174.900 0.110 0.000 1.024 74 G CA -0.076 45.083 45.100 0.097 0.000 0.755 74 G HN 1.140 nan 8.290 nan 0.000 0.507 75 A N -0.817 122.062 122.820 0.099 0.000 2.366 75 A HA 0.742 5.061 4.320 -0.002 0.000 0.249 75 A C 1.655 179.371 177.584 0.220 0.000 1.084 75 A CA 0.677 52.764 52.037 0.083 0.000 0.794 75 A CB 0.955 19.947 19.000 -0.014 0.000 1.034 75 A HN 1.636 nan 8.150 nan 0.000 0.491 76 V N -2.450 117.574 119.914 0.183 0.000 3.645 76 V HA 0.641 4.760 4.120 -0.002 0.000 0.275 76 V C 0.531 176.776 176.094 0.252 0.000 1.356 76 V CA 0.861 63.309 62.300 0.247 0.000 1.051 76 V CB -0.890 31.002 31.823 0.115 0.000 0.828 76 V HN 1.712 nan 8.190 nan 0.000 0.441 77 A N 0.046 122.953 122.820 0.145 0.000 2.609 77 A HA 0.875 5.194 4.320 -0.002 0.000 0.291 77 A C -1.374 176.211 177.584 0.002 0.000 1.096 77 A CA -0.637 51.448 52.037 0.079 0.000 0.684 77 A CB 1.686 20.703 19.000 0.030 0.000 1.282 77 A HN 0.302 nan 8.150 nan 0.000 0.412 78 I N 1.697 122.249 120.570 -0.030 0.000 2.478 78 I HA 0.289 4.458 4.170 -0.002 0.000 0.287 78 I C -0.944 175.106 176.117 -0.112 0.000 1.042 78 I CA -0.483 60.795 61.300 -0.036 0.000 1.067 78 I CB 1.925 39.929 38.000 0.006 0.000 1.233 78 I HN 0.729 nan 8.210 nan 0.000 0.431 79 H N 8.673 127.656 119.070 -0.145 0.000 2.594 79 H HA 0.334 4.889 4.556 -0.002 0.000 0.304 79 H C -2.020 173.226 175.328 -0.137 0.000 1.068 79 H CA -2.200 53.728 56.048 -0.200 0.000 1.308 79 H CB 1.985 31.654 29.762 -0.154 0.000 1.409 79 H HN 0.329 nan 8.280 nan 0.000 0.460 80 P HA 0.081 nan 4.420 nan 0.000 0.245 80 P C 0.854 178.249 177.300 0.157 0.000 1.206 80 P CA 0.962 64.169 63.100 0.178 0.000 0.781 80 P CB 0.730 32.563 31.700 0.221 0.000 0.994 81 G N 1.065 109.994 108.800 0.217 0.000 2.574 81 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.286 81 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.286 81 G C -0.477 174.457 174.900 0.058 0.000 1.212 81 G CA 0.583 45.657 45.100 -0.043 0.000 0.979 81 G HN 0.456 nan 8.290 nan 0.000 0.557 82 Y N -1.322 119.021 120.300 0.070 0.000 2.630 82 Y HA 0.714 5.262 4.550 -0.002 0.000 0.337 82 Y C 1.024 176.926 175.900 0.003 0.000 1.051 82 Y CA -0.470 57.662 58.100 0.053 0.000 1.121 82 Y CB 0.721 39.200 38.460 0.032 0.000 1.299 82 Y HN 2.559 nan 8.280 nan 0.000 0.498 83 G N 0.911 109.863 108.800 0.254 0.000 2.601 83 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.252 83 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.252 83 G C 0.173 175.088 174.900 0.025 0.000 1.294 83 G CA 0.439 45.539 45.100 0.001 0.000 0.912 83 G HN 1.292 nan 8.290 nan 0.000 0.574 84 F N -1.752 118.250 119.950 0.087 0.000 2.766 84 F HA -0.340 4.186 4.527 -0.002 0.000 0.232 84 F C 2.277 178.105 175.800 0.047 0.000 1.449 84 F CA 2.418 60.449 58.000 0.053 0.000 1.899 84 F CB -1.129 37.879 39.000 0.013 0.000 0.502 84 F HN 0.431 nan 8.300 nan 0.000 0.307 85 L N 0.256 121.631 121.223 0.253 0.000 2.769 85 L HA 0.152 4.491 4.340 -0.002 0.000 0.240 85 L C 1.825 178.908 176.870 0.356 0.000 1.163 85 L CA 0.570 55.498 54.840 0.147 0.000 0.962 85 L CB -0.048 41.829 42.059 -0.305 0.000 1.258 85 L HN 0.493 nan 8.230 nan 0.000 0.513 86 S N -0.562 115.336 115.700 0.330 0.000 2.419 86 S HA -0.097 4.372 4.470 -0.002 0.000 0.233 86 S C 1.312 176.127 174.600 0.358 0.000 1.016 86 S CA 0.865 59.291 58.200 0.377 0.000 0.974 86 S CB -0.041 63.320 63.200 0.267 0.000 0.786 86 S HN 0.399 nan 8.310 nan 0.000 0.492 87 E N 1.436 121.784 120.200 0.246 0.000 2.569 87 E HA 0.230 4.579 4.350 -0.002 0.000 0.205 87 E C -0.504 176.177 176.600 0.136 0.000 1.006 87 E CA -0.180 56.324 56.400 0.173 0.000 0.985 87 E CB -0.112 29.659 29.700 0.119 0.000 1.060 87 E HN 0.443 nan 8.360 nan 0.000 0.460 88 N N 1.255 120.063 118.700 0.179 0.000 2.500 88 N HA 0.159 4.898 4.740 -0.002 0.000 0.236 88 N C 0.636 176.192 175.510 0.078 0.000 1.022 88 N CA 0.038 53.174 53.050 0.144 0.000 0.935 88 N CB 1.242 39.841 38.487 0.187 0.000 1.147 88 N HN -0.033 nan 8.380 nan 0.000 0.512 89 A N 4.286 127.112 122.820 0.010 0.000 1.930 89 A HA -0.148 4.171 4.320 -0.002 0.000 0.217 89 A C 1.848 179.382 177.584 -0.083 0.000 1.175 89 A CA 1.062 53.053 52.037 -0.076 0.000 0.627 89 A CB -0.202 18.768 19.000 -0.050 0.000 0.815 89 A HN 0.650 nan 8.150 nan 0.000 0.443 90 N N -0.828 117.871 118.700 -0.001 0.000 2.166 90 N HA -0.136 4.602 4.740 -0.002 0.000 0.186 90 N C 1.429 176.969 175.510 0.050 0.000 1.019 90 N CA 1.448 54.509 53.050 0.018 0.000 0.856 90 N CB -0.634 37.884 38.487 0.051 0.000 0.993 90 N HN 0.637 nan 8.380 nan 0.000 0.426 91 F N 1.473 121.383 119.950 -0.066 0.000 2.102 91 F HA -0.186 4.341 4.527 -0.001 0.000 0.298 91 F C 2.195 177.907 175.800 -0.147 0.000 1.105 91 F CA 1.438 59.409 58.000 -0.049 0.000 1.239 91 F CB -0.105 38.908 39.000 0.022 0.000 0.991 91 F HN 0.046 nan 8.300 nan 0.000 0.474 92 A N -0.020 122.454 122.820 -0.576 0.000 1.908 92 A HA -0.287 4.032 4.320 -0.002 0.000 0.218 92 A C 2.156 179.417 177.584 -0.538 0.000 1.181 92 A CA 1.980 53.373 52.037 -1.073 0.000 0.627 92 A CB -1.082 17.081 19.000 -1.395 0.000 0.818 92 A HN 0.628 nan 8.150 nan 0.000 0.445 93 E N -0.453 119.556 120.200 -0.319 0.000 2.077 93 E HA -0.255 4.094 4.350 -0.002 0.000 0.193 93 E C 2.191 178.714 176.600 -0.129 0.000 0.989 93 E CA 1.402 57.694 56.400 -0.179 0.000 0.800 93 E CB -0.162 29.471 29.700 -0.112 0.000 0.746 93 E HN 0.773 nan 8.360 nan 0.000 0.452 94 Q N -0.120 119.616 119.800 -0.107 0.000 2.124 94 Q HA -0.135 4.204 4.340 -0.002 0.000 0.202 94 Q C 2.337 178.312 176.000 -0.042 0.000 0.977 94 Q CA 1.490 57.271 55.803 -0.037 0.000 0.850 94 Q CB 0.100 28.865 28.738 0.044 0.000 0.901 94 Q HN 0.205 nan 8.270 nan 0.000 0.429 95 V N 1.429 121.244 119.914 -0.165 0.000 2.255 95 V HA -0.258 3.861 4.120 -0.002 0.000 0.247 95 V C 2.163 178.284 176.094 0.045 0.000 1.051 95 V CA 1.852 64.109 62.300 -0.071 0.000 1.018 95 V CB -0.465 31.211 31.823 -0.245 0.000 0.641 95 V HN 0.347 nan 8.190 nan 0.000 0.445 96 E N -0.130 120.045 120.200 -0.043 0.000 2.106 96 E HA -0.204 4.145 4.350 -0.002 0.000 0.192 96 E C 2.335 178.906 176.600 -0.049 0.000 0.984 96 E CA 0.895 57.274 56.400 -0.034 0.000 0.806 96 E CB -0.361 29.302 29.700 -0.062 0.000 0.750 96 E HN 0.483 nan 8.360 nan 0.000 0.458 97 R N 0.790 121.262 120.500 -0.047 0.000 2.096 97 R HA -0.065 4.274 4.340 -0.002 0.000 0.235 97 R C 1.995 178.270 176.300 -0.042 0.000 1.127 97 R CA 1.357 57.432 56.100 -0.041 0.000 0.968 97 R CB 0.022 30.306 30.300 -0.028 0.000 0.861 97 R HN -0.023 nan 8.270 nan 0.000 0.440 98 S N -1.139 114.555 115.700 -0.009 0.000 2.522 98 S HA 0.097 4.565 4.470 -0.002 0.000 0.227 98 S C 1.022 175.456 174.600 -0.276 0.000 0.986 98 S CA 0.773 58.967 58.200 -0.010 0.000 0.929 98 S CB 0.775 64.105 63.200 0.216 0.000 0.769 98 S HN 0.708 nan 8.310 nan 0.000 0.529 99 G N 0.493 109.123 108.800 -0.285 0.000 2.148 99 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.203 99 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.203 99 G C -0.133 174.447 174.900 -0.535 0.000 0.993 99 G CA -0.567 44.282 45.100 -0.418 0.000 0.661 99 G HN 0.375 nan 8.290 nan 0.000 0.518 100 F N 0.311 120.248 119.950 -0.023 0.000 2.440 100 F HA 0.734 5.261 4.527 -0.001 0.000 0.328 100 F C 1.021 176.812 175.800 -0.016 0.000 1.070 100 F CA -1.424 56.566 58.000 -0.017 0.000 1.011 100 F CB 1.021 40.014 39.000 -0.013 0.000 1.226 100 F HN -0.069 nan 8.300 nan 0.000 0.491 101 I N 2.261 122.940 120.570 0.182 0.000 2.371 101 I HA 0.105 4.274 4.170 -0.002 0.000 0.290 101 I C -0.614 175.562 176.117 0.099 0.000 1.028 101 I CA -0.307 61.051 61.300 0.096 0.000 1.345 101 I CB 0.611 38.636 38.000 0.043 0.000 1.407 101 I HN 0.413 nan 8.210 nan 0.000 0.501 102 F N 7.578 127.487 119.950 -0.069 0.000 2.411 102 F HA 0.441 4.967 4.527 -0.002 0.000 0.355 102 F C 0.215 175.941 175.800 -0.124 0.000 1.117 102 F CA -0.514 57.416 58.000 -0.118 0.000 1.139 102 F CB 0.613 39.514 39.000 -0.164 0.000 1.120 102 F HN 0.264 nan 8.300 nan 0.000 0.493 103 I N 7.124 127.294 120.570 -0.667 0.000 2.293 103 I HA 0.411 4.580 4.170 -0.002 0.000 0.299 103 I C 0.594 176.302 176.117 -0.682 0.000 1.153 103 I CA 0.468 61.413 61.300 -0.592 0.000 1.302 103 I CB -0.780 36.808 38.000 -0.687 0.000 1.460 103 I HN 0.791 nan 8.210 nan 0.000 0.552 104 G N 6.616 115.265 108.800 -0.253 0.000 2.321 104 G HA2 0.325 4.284 3.960 -0.002 0.000 0.296 104 G HA3 0.325 4.284 3.960 -0.002 0.000 0.296 104 G C -3.260 171.662 174.900 0.036 0.000 1.287 104 G CA -0.733 44.359 45.100 -0.013 0.000 0.846 104 G HN 0.168 nan 8.290 nan 0.000 0.508 105 P HA 0.319 nan 4.420 nan 0.000 0.286 105 P C -0.486 176.766 177.300 -0.079 0.000 1.293 105 P CA -0.482 62.491 63.100 -0.212 0.000 0.770 105 P CB 0.430 31.884 31.700 -0.411 0.000 1.206 106 K N -0.196 120.129 120.400 -0.125 0.000 2.436 106 K HA 0.126 4.444 4.320 -0.002 0.000 0.275 106 K C 1.519 178.052 176.600 -0.113 0.000 0.999 106 K CA 0.245 56.473 56.287 -0.098 0.000 0.980 106 K CB -0.091 32.358 32.500 -0.085 0.000 0.919 106 K HN 0.468 nan 8.250 nan 0.000 0.484 107 A N 3.770 126.500 122.820 -0.150 0.000 1.917 107 A HA -0.245 4.074 4.320 -0.002 0.000 0.219 107 A C 1.910 179.434 177.584 -0.100 0.000 1.182 107 A CA 1.975 53.908 52.037 -0.173 0.000 0.633 107 A CB -0.366 18.521 19.000 -0.188 0.000 0.819 107 A HN 0.862 nan 8.150 nan 0.000 0.448 108 E N -1.077 119.079 120.200 -0.074 0.000 2.153 108 E HA -0.131 4.218 4.350 -0.002 0.000 0.194 108 E C 2.050 178.632 176.600 -0.030 0.000 0.988 108 E CA 1.595 57.967 56.400 -0.046 0.000 0.811 108 E CB -0.254 29.423 29.700 -0.038 0.000 0.746 108 E HN 0.665 nan 8.360 nan 0.000 0.466 109 T N 0.990 115.525 114.554 -0.031 0.000 2.812 109 T HA -0.080 4.269 4.350 -0.002 0.000 0.264 109 T C 1.952 176.667 174.700 0.026 0.000 1.042 109 T CA 0.754 62.858 62.100 0.006 0.000 1.140 109 T CB -0.142 68.718 68.868 -0.013 0.000 0.870 109 T HN 0.107 nan 8.240 nan 0.000 0.445 110 I N 0.809 121.379 120.570 0.000 0.000 2.163 110 I HA -0.211 3.958 4.170 -0.002 0.000 0.243 110 I C 2.837 178.957 176.117 0.005 0.000 1.085 110 I CA 1.390 62.700 61.300 0.016 0.000 1.347 110 I CB -0.359 37.630 38.000 -0.019 0.000 1.044 110 I HN 0.115 nan 8.210 nan 0.000 0.408 111 R N 0.760 121.250 120.500 -0.016 0.000 2.081 111 R HA -0.210 4.129 4.340 -0.002 0.000 0.235 111 R C 2.359 178.653 176.300 -0.011 0.000 1.131 111 R CA 1.434 57.525 56.100 -0.014 0.000 0.960 111 R CB -0.255 30.032 30.300 -0.022 0.000 0.856 111 R HN 0.228 nan 8.270 nan 0.000 0.436 112 L N 0.450 121.669 121.223 -0.008 0.000 2.012 112 L HA -0.170 4.169 4.340 -0.002 0.000 0.210 112 L C 1.918 178.780 176.870 -0.012 0.000 1.073 112 L CA 1.868 56.701 54.840 -0.010 0.000 0.748 112 L CB -0.341 41.716 42.059 -0.004 0.000 0.891 112 L HN 0.210 nan 8.230 nan 0.000 0.431 113 M N -0.589 119.011 119.600 -0.000 0.000 2.319 113 M HA 0.074 4.553 4.480 -0.002 0.000 0.265 113 M C 2.185 178.476 176.300 -0.015 0.000 1.068 113 M CA 1.163 56.461 55.300 -0.005 0.000 1.118 113 M CB -2.124 30.480 32.600 0.006 0.000 1.395 113 M HN 0.413 nan 8.290 nan 0.000 0.435 114 G N -0.202 108.589 108.800 -0.015 0.000 2.598 114 G HA2 -0.129 3.830 3.960 -0.002 0.000 0.215 114 G HA3 -0.129 3.830 3.960 -0.002 0.000 0.215 114 G C 0.230 175.099 174.900 -0.052 0.000 1.131 114 G CA 0.234 45.315 45.100 -0.032 0.000 0.785 114 G HN 0.420 nan 8.290 nan 0.000 0.539 115 D N -0.318 120.056 120.400 -0.042 0.000 2.473 115 D HA 0.336 4.975 4.640 -0.002 0.000 0.226 115 D C 1.209 177.468 176.300 -0.069 0.000 1.089 115 D CA -0.598 53.373 54.000 -0.048 0.000 0.883 115 D CB 1.130 41.909 40.800 -0.035 0.000 1.029 115 D HN -0.216 nan 8.370 nan 0.000 0.517 116 K N 1.855 122.204 120.400 -0.085 0.000 2.147 116 K HA -0.031 4.288 4.320 -0.002 0.000 0.205 116 K C 1.819 178.242 176.600 -0.294 0.000 1.049 116 K CA 0.632 56.838 56.287 -0.135 0.000 0.936 116 K CB -0.227 32.244 32.500 -0.049 0.000 0.722 116 K HN 0.291 nan 8.250 nan 0.000 0.446 117 V N 0.944 120.654 119.914 -0.341 0.000 2.261 117 V HA -0.267 3.852 4.120 -0.002 0.000 0.246 117 V C 2.240 178.229 176.094 -0.174 0.000 1.047 117 V CA 2.197 64.286 62.300 -0.351 0.000 1.015 117 V CB -0.785 30.909 31.823 -0.215 0.000 0.642 117 V HN 0.479 nan 8.190 nan 0.000 0.446 118 S N 0.906 116.542 115.700 -0.107 0.000 2.402 118 S HA -0.116 4.353 4.470 -0.002 0.000 0.229 118 S C 2.064 176.628 174.600 -0.061 0.000 1.021 118 S CA 1.308 59.468 58.200 -0.068 0.000 0.974 118 S CB -0.477 62.696 63.200 -0.045 0.000 0.800 118 S HN 0.561 nan 8.310 nan 0.000 0.484 119 A N 2.159 124.947 122.820 -0.054 0.000 1.877 119 A HA 0.093 4.412 4.320 -0.002 0.000 0.216 119 A C 2.220 179.789 177.584 -0.024 0.000 1.186 119 A CA 1.458 53.479 52.037 -0.026 0.000 0.620 119 A CB -0.890 18.132 19.000 0.037 0.000 0.822 119 A HN 0.566 nan 8.150 nan 0.000 0.443 120 I N -0.104 120.480 120.570 0.024 0.000 2.163 120 I HA -0.324 3.845 4.170 -0.002 0.000 0.243 120 I C 2.993 179.091 176.117 -0.032 0.000 1.085 120 I CA 1.176 62.507 61.300 0.051 0.000 1.347 120 I CB -0.359 37.651 38.000 0.017 0.000 1.044 120 I HN 0.366 nan 8.210 nan 0.000 0.408 121 A N 0.660 123.449 122.820 -0.050 0.000 1.908 121 A HA -0.224 4.095 4.320 -0.002 0.000 0.218 121 A C 2.530 180.083 177.584 -0.051 0.000 1.181 121 A CA 2.119 54.130 52.037 -0.043 0.000 0.627 121 A CB -0.933 18.042 19.000 -0.042 0.000 0.818 121 A HN 0.458 nan 8.150 nan 0.000 0.445 122 A N -1.053 121.726 122.820 -0.068 0.000 1.873 122 A HA -0.093 4.226 4.320 -0.002 0.000 0.215 122 A C 2.158 179.680 177.584 -0.104 0.000 1.186 122 A CA 2.029 54.022 52.037 -0.073 0.000 0.616 122 A CB -0.469 18.489 19.000 -0.069 0.000 0.823 122 A HN 0.419 nan 8.150 nan 0.000 0.442 123 M N -0.231 119.256 119.600 -0.189 0.000 2.117 123 M HA -0.094 4.385 4.480 -0.002 0.000 0.262 123 M C 2.044 178.261 176.300 -0.139 0.000 1.065 123 M CA 1.847 56.988 55.300 -0.264 0.000 1.114 123 M CB -1.243 30.933 32.600 -0.705 0.000 1.361 123 M HN 0.554 nan 8.290 nan 0.000 0.408 124 K N 0.531 120.882 120.400 -0.082 0.000 2.026 124 K HA -0.196 4.123 4.320 -0.002 0.000 0.208 124 K C 2.156 178.744 176.600 -0.019 0.000 1.048 124 K CA 1.465 57.742 56.287 -0.017 0.000 0.929 124 K CB -0.073 32.435 32.500 0.014 0.000 0.713 124 K HN 0.190 nan 8.250 nan 0.000 0.439 125 K N 0.116 120.498 120.400 -0.029 0.000 2.074 125 K HA -0.148 4.171 4.320 -0.002 0.000 0.209 125 K C 1.723 178.305 176.600 -0.029 0.000 1.048 125 K CA 1.476 57.748 56.287 -0.024 0.000 0.926 125 K CB -0.178 32.307 32.500 -0.025 0.000 0.713 125 K HN 0.241 nan 8.250 nan 0.000 0.444 126 A N -0.184 122.611 122.820 -0.043 0.000 2.206 126 A HA 0.137 4.456 4.320 -0.002 0.000 0.211 126 A C 1.350 178.900 177.584 -0.057 0.000 1.158 126 A CA 1.101 53.110 52.037 -0.047 0.000 0.761 126 A CB -0.304 18.667 19.000 -0.048 0.000 0.801 126 A HN 0.612 nan 8.150 nan 0.000 0.473 127 G N -1.969 106.802 108.800 -0.048 0.000 2.144 127 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.218 127 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.218 127 G C 0.063 174.931 174.900 -0.054 0.000 0.988 127 G CA -0.023 45.047 45.100 -0.050 0.000 0.659 127 G HN 0.735 nan 8.290 nan 0.000 0.522 128 V N 2.777 122.667 119.914 -0.041 0.000 2.530 128 V HA 0.450 4.569 4.120 -0.002 0.000 0.282 128 V C -1.249 174.917 176.094 0.120 0.000 1.048 128 V CA -1.316 60.994 62.300 0.017 0.000 0.997 128 V CB 1.331 33.148 31.823 -0.010 0.000 0.987 128 V HN 0.241 nan 8.190 nan 0.000 0.477 129 P HA 0.231 nan 4.420 nan 0.000 0.271 129 P C -0.665 176.877 177.300 0.403 0.000 1.226 129 P CA -0.089 63.168 63.100 0.263 0.000 0.765 129 P CB 0.608 32.444 31.700 0.227 0.000 0.835 130 C N 2.444 121.959 119.300 0.360 0.000 2.630 130 C HA 0.439 4.898 4.460 -0.002 0.000 0.346 130 C C 0.490 175.747 174.990 0.445 0.000 1.245 130 C CA -0.666 58.601 59.018 0.415 0.000 1.804 130 C CB 1.933 29.853 27.740 0.300 0.000 2.279 130 C HN 0.351 nan 8.230 nan 0.000 0.498 131 V N 3.114 123.240 119.914 0.354 0.000 2.572 131 V HA 0.153 4.272 4.120 -0.002 0.000 0.291 131 V C -1.978 174.198 176.094 0.136 0.000 1.039 131 V CA -0.631 61.780 62.300 0.184 0.000 1.055 131 V CB 0.104 31.965 31.823 0.063 0.000 0.969 131 V HN 0.766 nan 8.190 nan 0.000 0.482 132 P HA 0.307 nan 4.420 nan 0.000 0.262 132 P C 0.292 177.625 177.300 0.054 0.000 1.182 132 P CA 0.734 63.873 63.100 0.066 0.000 0.761 132 P CB 0.431 32.149 31.700 0.030 0.000 0.795 133 G N 0.451 109.291 108.800 0.067 0.000 2.561 133 G HA2 0.324 4.283 3.960 -0.002 0.000 0.310 133 G HA3 0.324 4.283 3.960 -0.002 0.000 0.310 133 G C 0.608 175.550 174.900 0.069 0.000 1.292 133 G CA 0.007 45.155 45.100 0.081 0.000 0.811 133 G HN 0.314 nan 8.290 nan 0.000 0.482 134 S N -0.543 115.212 115.700 0.093 0.000 2.481 134 S HA 0.053 4.522 4.470 -0.002 0.000 0.231 134 S C 0.533 175.166 174.600 0.054 0.000 0.996 134 S CA 1.289 59.531 58.200 0.070 0.000 0.942 134 S CB -0.180 63.076 63.200 0.092 0.000 0.768 134 S HN 0.657 nan 8.310 nan 0.000 0.520 135 D N 1.917 122.348 120.400 0.051 0.000 2.697 135 D HA -0.051 4.588 4.640 -0.002 0.000 0.235 135 D C 0.428 176.735 176.300 0.012 0.000 1.167 135 D CA 1.490 55.503 54.000 0.022 0.000 0.656 135 D CB -1.642 39.173 40.800 0.025 0.000 1.025 135 D HN 0.890 nan 8.370 nan 0.000 0.419 136 G N -0.617 108.191 108.800 0.014 0.000 2.352 136 G HA2 0.296 4.255 3.960 -0.002 0.000 0.302 136 G HA3 0.296 4.255 3.960 -0.002 0.000 0.302 136 G C -3.229 171.702 174.900 0.053 0.000 1.370 136 G CA -0.896 44.213 45.100 0.014 0.000 0.918 136 G HN -0.014 nan 8.290 nan 0.000 0.610 137 P HA 0.410 nan 4.420 nan 0.000 0.275 137 P C -0.021 177.323 177.300 0.074 0.000 1.228 137 P CA -0.215 62.935 63.100 0.084 0.000 0.786 137 P CB 0.989 32.725 31.700 0.060 0.000 0.927 138 L N 1.832 123.104 121.223 0.083 0.000 2.349 138 L HA 0.433 4.772 4.340 -0.002 0.000 0.275 138 L C 1.520 178.417 176.870 0.045 0.000 1.115 138 L CA -0.198 54.676 54.840 0.057 0.000 0.820 138 L CB 0.595 42.685 42.059 0.051 0.000 1.135 138 L HN 0.499 nan 8.230 nan 0.000 0.445 139 G N 0.745 109.566 108.800 0.035 0.000 2.606 139 G HA2 0.149 4.108 3.960 -0.002 0.000 0.262 139 G HA3 0.149 4.108 3.960 -0.002 0.000 0.262 139 G C 0.075 174.990 174.900 0.025 0.000 1.394 139 G CA -0.309 44.808 45.100 0.029 0.000 1.044 139 G HN 0.647 nan 8.290 nan 0.000 0.553 140 D N -0.602 119.811 120.400 0.022 0.000 2.349 140 D HA 0.047 4.686 4.640 -0.002 0.000 0.214 140 D C -0.041 176.270 176.300 0.017 0.000 1.063 140 D CA 0.096 54.107 54.000 0.019 0.000 0.847 140 D CB 0.484 41.294 40.800 0.017 0.000 0.933 140 D HN 0.207 nan 8.370 nan 0.000 0.513 141 D N 1.342 121.753 120.400 0.018 0.000 2.374 141 D HA -0.000 4.639 4.640 -0.002 0.000 0.240 141 D C 1.284 177.595 176.300 0.019 0.000 1.229 141 D CA -0.191 53.819 54.000 0.017 0.000 0.895 141 D CB 0.709 41.518 40.800 0.016 0.000 1.046 141 D HN -0.205 nan 8.370 nan 0.000 0.498 142 M N 2.213 121.824 119.600 0.019 0.000 2.394 142 M HA -0.089 4.390 4.480 -0.002 0.000 0.264 142 M C 1.045 177.360 176.300 0.025 0.000 1.073 142 M CA 0.730 56.044 55.300 0.023 0.000 1.111 142 M CB -0.291 32.322 32.600 0.022 0.000 1.401 142 M HN 0.381 nan 8.290 nan 0.000 0.448 143 D N 0.487 120.899 120.400 0.021 0.000 2.097 143 D HA -0.130 4.509 4.640 -0.002 0.000 0.197 143 D C 1.952 178.263 176.300 0.019 0.000 0.984 143 D CA 1.135 55.147 54.000 0.021 0.000 0.826 143 D CB -0.089 40.721 40.800 0.017 0.000 0.973 143 D HN 0.367 nan 8.370 nan 0.000 0.460 144 K N 0.533 120.943 120.400 0.017 0.000 2.057 144 K HA -0.093 4.226 4.320 -0.002 0.000 0.207 144 K C 1.857 178.465 176.600 0.014 0.000 1.049 144 K CA 0.787 57.083 56.287 0.015 0.000 0.931 144 K CB 0.009 32.518 32.500 0.015 0.000 0.714 144 K HN 0.033 nan 8.250 nan 0.000 0.440 145 N N 0.875 119.586 118.700 0.018 0.000 2.120 145 N HA -0.119 4.620 4.740 -0.002 0.000 0.188 145 N C 1.709 177.228 175.510 0.014 0.000 1.024 145 N CA 1.080 54.140 53.050 0.017 0.000 0.852 145 N CB -0.143 38.359 38.487 0.025 0.000 1.003 145 N HN 0.184 nan 8.380 nan 0.000 0.424 146 R N 0.710 121.228 120.500 0.030 0.000 2.081 146 R HA 0.013 4.352 4.340 -0.002 0.000 0.235 146 R C 2.189 178.493 176.300 0.008 0.000 1.131 146 R CA 1.245 57.371 56.100 0.044 0.000 0.960 146 R CB -0.306 30.032 30.300 0.064 0.000 0.856 146 R HN 0.189 nan 8.270 nan 0.000 0.436 147 A N 1.231 124.054 122.820 0.005 0.000 1.908 147 A HA -0.170 4.149 4.320 -0.002 0.000 0.218 147 A C 2.133 179.701 177.584 -0.027 0.000 1.181 147 A CA 1.338 53.372 52.037 -0.005 0.000 0.627 147 A CB -0.506 18.496 19.000 0.003 0.000 0.818 147 A HN 0.198 nan 8.150 nan 0.000 0.445 148 I N -0.297 120.256 120.570 -0.027 0.000 2.226 148 I HA -0.280 3.888 4.170 -0.002 0.000 0.245 148 I C 2.963 179.023 176.117 -0.096 0.000 1.100 148 I CA 1.065 62.341 61.300 -0.039 0.000 1.374 148 I CB -0.335 37.655 38.000 -0.017 0.000 1.057 148 I HN 0.358 nan 8.210 nan 0.000 0.413 149 A N 0.580 123.310 122.820 -0.149 0.000 1.902 149 A HA -0.260 4.059 4.320 -0.002 0.000 0.217 149 A C 2.399 179.738 177.584 -0.408 0.000 1.181 149 A CA 1.849 53.671 52.037 -0.358 0.000 0.623 149 A CB -0.531 18.175 19.000 -0.489 0.000 0.818 149 A HN 0.344 nan 8.150 nan 0.000 0.443 150 K N -0.649 119.618 120.400 -0.220 0.000 2.057 150 K HA -0.183 4.136 4.320 -0.002 0.000 0.207 150 K C 2.397 178.944 176.600 -0.089 0.000 1.049 150 K CA 1.324 57.541 56.287 -0.118 0.000 0.931 150 K CB -0.204 32.280 32.500 -0.026 0.000 0.714 150 K HN 0.356 nan 8.250 nan 0.000 0.440 151 R N 1.046 121.502 120.500 -0.073 0.000 2.073 151 R HA -0.107 4.232 4.340 -0.002 0.000 0.234 151 R C 2.175 178.446 176.300 -0.049 0.000 1.134 151 R CA 1.559 57.633 56.100 -0.043 0.000 0.952 151 R CB -0.401 29.882 30.300 -0.027 0.000 0.850 151 R HN 0.294 nan 8.270 nan 0.000 0.433 152 I N -0.100 120.422 120.570 -0.079 0.000 2.315 152 I HA -0.052 4.117 4.170 -0.002 0.000 0.248 152 I C 0.916 176.983 176.117 -0.082 0.000 1.117 152 I CA 0.994 62.250 61.300 -0.073 0.000 1.404 152 I CB -0.366 37.582 38.000 -0.087 0.000 1.071 152 I HN 0.424 nan 8.210 nan 0.000 0.419 153 G N 0.330 109.047 108.800 -0.139 0.000 3.172 153 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.686 153 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.686 153 G C -0.614 174.225 174.900 -0.102 0.000 1.009 153 G CA -0.947 44.093 45.100 -0.099 0.000 0.787 153 G HN 0.061 nan 8.290 nan 0.000 0.559 154 Y N 2.683 122.994 120.300 0.018 0.000 2.550 154 Y HA 0.377 4.926 4.550 -0.002 0.000 0.343 154 Y C -0.554 175.367 175.900 0.034 0.000 1.245 154 Y CA -0.384 57.729 58.100 0.022 0.000 1.462 154 Y CB 0.323 38.789 38.460 0.010 0.000 1.340 154 Y HN 0.544 nan 8.280 nan 0.000 0.604 155 P HA 0.217 nan 4.420 nan 0.000 0.275 155 P C -0.859 176.572 177.300 0.219 0.000 1.228 155 P CA -0.207 63.063 63.100 0.283 0.000 0.786 155 P CB 1.338 33.187 31.700 0.248 0.000 0.927 156 V N 0.750 120.781 119.914 0.194 0.000 3.158 156 V HA 0.740 4.859 4.120 -0.002 0.000 0.315 156 V C -0.462 175.673 176.094 0.068 0.000 1.148 156 V CA -1.172 61.182 62.300 0.091 0.000 1.042 156 V CB 2.045 33.849 31.823 -0.032 0.000 1.101 156 V HN 0.566 nan 8.190 nan 0.000 0.448 157 I N 1.125 121.718 120.570 0.038 0.000 2.619 157 I HA 0.563 4.732 4.170 -0.002 0.000 0.292 157 I C -1.503 174.566 176.117 -0.079 0.000 1.100 157 I CA -0.855 60.432 61.300 -0.020 0.000 1.043 157 I CB 1.855 39.890 38.000 0.059 0.000 1.239 157 I HN 0.605 nan 8.210 nan 0.000 0.420 158 I N 6.916 127.422 120.570 -0.108 0.000 2.331 158 I HA 0.439 4.608 4.170 -0.002 0.000 0.292 158 I C -0.188 175.787 176.117 -0.237 0.000 0.998 158 I CA -0.422 60.785 61.300 -0.155 0.000 1.267 158 I CB 0.953 38.901 38.000 -0.087 0.000 1.386 158 I HN 0.566 nan 8.210 nan 0.000 0.476 159 K N 3.814 123.940 120.400 -0.457 0.000 2.385 159 K HA 0.776 5.095 4.320 -0.002 0.000 0.248 159 K C -0.689 175.661 176.600 -0.417 0.000 0.955 159 K CA -0.816 55.154 56.287 -0.528 0.000 0.816 159 K CB 2.752 34.718 32.500 -0.889 0.000 1.250 159 K HN 0.683 nan 8.250 nan 0.000 0.434 160 A N 1.023 123.764 122.820 -0.131 0.000 2.320 160 A HA 0.154 4.473 4.320 -0.002 0.000 0.287 160 A C 1.137 178.792 177.584 0.118 0.000 1.181 160 A CA -0.201 51.862 52.037 0.044 0.000 0.831 160 A CB 1.071 20.186 19.000 0.191 0.000 1.102 160 A HN 0.772 nan 8.150 nan 0.000 0.513 161 S N 2.363 118.196 115.700 0.222 0.000 2.382 161 S HA -0.102 4.367 4.470 -0.002 0.000 0.228 161 S C 1.745 176.329 174.600 -0.027 0.000 1.027 161 S CA 2.067 60.378 58.200 0.184 0.000 0.991 161 S CB -0.301 62.970 63.200 0.118 0.000 0.823 161 S HN 1.076 nan 8.310 nan 0.000 0.469 162 G N -0.123 108.598 108.800 -0.131 0.000 2.920 162 G HA2 0.416 4.375 3.960 -0.002 0.000 0.208 162 G HA3 0.416 4.375 3.960 -0.002 0.000 0.208 162 G C 0.587 174.894 174.900 -0.989 0.000 1.159 162 G CA 0.350 45.235 45.100 -0.359 0.000 0.784 162 G HN 0.610 nan 8.290 nan 0.000 0.535 163 G N -0.890 107.373 108.800 -0.895 0.000 2.714 163 G HA2 0.655 4.614 3.960 -0.002 0.000 0.197 163 G HA3 0.655 4.614 3.960 -0.002 0.000 0.197 163 G C 0.283 174.961 174.900 -0.370 0.000 1.449 163 G CA -0.028 44.520 45.100 -0.921 0.000 1.065 163 G HN 1.238 nan 8.290 nan 0.000 0.575 164 G N -3.894 104.788 108.800 -0.197 0.000 2.357 164 G HA2 0.474 4.433 3.960 -0.002 0.000 0.643 164 G HA3 0.474 4.433 3.960 -0.002 0.000 0.643 164 G C 0.610 175.454 174.900 -0.094 0.000 1.358 164 G CA 0.493 45.521 45.100 -0.120 0.000 0.986 164 G HN 2.338 nan 8.290 nan 0.000 0.620 165 G N -1.155 107.603 108.800 -0.072 0.000 2.273 165 G HA2 0.382 4.341 3.960 -0.002 0.000 0.280 165 G HA3 0.382 4.341 3.960 -0.002 0.000 0.280 165 G C 2.162 176.999 174.900 -0.105 0.000 1.047 165 G CA 1.220 46.294 45.100 -0.043 0.000 0.869 165 G HN 3.040 nan 8.290 nan 0.000 0.502 166 G N -1.735 106.968 108.800 -0.160 0.000 2.184 166 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.264 166 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.264 166 G C 0.433 175.037 174.900 -0.494 0.000 0.975 166 G CA 1.086 46.023 45.100 -0.272 0.000 0.642 166 G HN 1.084 nan 8.290 nan 0.000 0.536 167 R N -0.451 119.854 120.500 -0.325 0.000 2.407 167 R HA 0.542 4.881 4.340 -0.002 0.000 0.303 167 R C 1.057 177.359 176.300 0.004 0.000 0.981 167 R CA 0.051 56.032 56.100 -0.199 0.000 0.905 167 R CB 1.470 31.752 30.300 -0.029 0.000 1.099 167 R HN 1.249 nan 8.270 nan 0.000 0.459 168 G N 2.632 111.460 108.800 0.047 0.000 2.248 168 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.252 168 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.252 168 G C -0.182 174.729 174.900 0.017 0.000 1.085 168 G CA 0.338 45.510 45.100 0.120 0.000 0.845 168 G HN 0.555 nan 8.290 nan 0.000 0.494 169 M N -1.544 118.035 119.600 -0.035 0.000 2.575 169 M HA 0.931 5.410 4.480 -0.002 0.000 0.284 169 M C -0.477 175.786 176.300 -0.061 0.000 1.253 169 M CA -1.324 53.934 55.300 -0.069 0.000 0.861 169 M CB 2.217 34.763 32.600 -0.089 0.000 1.733 169 M HN 0.486 nan 8.290 nan 0.000 0.462 170 R N 0.370 120.822 120.500 -0.080 0.000 2.604 170 R HA 0.766 5.105 4.340 -0.002 0.000 0.270 170 R C -2.021 174.203 176.300 -0.127 0.000 1.052 170 R CA -1.031 55.014 56.100 -0.091 0.000 0.902 170 R CB 1.608 31.868 30.300 -0.068 0.000 1.233 170 R HN 0.522 nan 8.270 nan 0.000 0.455 171 V N 2.357 122.152 119.914 -0.198 0.000 2.546 171 V HA 0.397 4.516 4.120 -0.002 0.000 0.284 171 V C -0.186 175.803 176.094 -0.175 0.000 1.050 171 V CA -0.548 61.568 62.300 -0.306 0.000 0.981 171 V CB 1.548 32.998 31.823 -0.622 0.000 0.990 171 V HN 0.552 nan 8.190 nan 0.000 0.474 172 V N 5.880 125.739 119.914 -0.092 0.000 2.487 172 V HA 0.461 4.580 4.120 -0.002 0.000 0.298 172 V C 0.569 176.690 176.094 0.044 0.000 1.028 172 V CA -0.623 61.673 62.300 -0.006 0.000 0.860 172 V CB 1.611 33.492 31.823 0.098 0.000 0.991 172 V HN 0.827 nan 8.190 nan 0.000 0.427 173 R N 2.432 122.875 120.500 -0.095 0.000 2.397 173 R HA 0.492 4.831 4.340 -0.002 0.000 0.241 173 R C 0.673 176.683 176.300 -0.482 0.000 0.914 173 R CA 0.395 56.413 56.100 -0.138 0.000 1.071 173 R CB 1.241 31.479 30.300 -0.103 0.000 1.116 173 R HN 0.850 nan 8.270 nan 0.000 0.524 174 G N -0.682 107.652 108.800 -0.778 0.000 2.506 174 G HA2 0.028 3.987 3.960 -0.002 0.000 0.292 174 G HA3 0.028 3.987 3.960 -0.002 0.000 0.292 174 G C -0.811 173.627 174.900 -0.771 0.000 1.425 174 G CA -0.615 43.785 45.100 -1.166 0.000 0.788 174 G HN -0.198 nan 8.290 nan 0.000 0.490 175 D N 0.119 120.227 120.400 -0.487 0.000 2.158 175 D HA -0.135 4.504 4.640 -0.002 0.000 0.197 175 D C 2.703 178.964 176.300 -0.064 0.000 0.995 175 D CA 1.865 55.823 54.000 -0.070 0.000 0.846 175 D CB -0.205 40.601 40.800 0.011 0.000 0.941 175 D HN 0.538 nan 8.370 nan 0.000 0.456 176 A N 0.525 123.280 122.820 -0.108 0.000 1.978 176 A HA -0.202 4.117 4.320 -0.002 0.000 0.220 176 A C 1.862 179.411 177.584 -0.057 0.000 1.170 176 A CA 1.590 53.585 52.037 -0.070 0.000 0.636 176 A CB -0.308 18.646 19.000 -0.078 0.000 0.810 176 A HN 0.128 nan 8.150 nan 0.000 0.448 177 E N -1.159 118.995 120.200 -0.076 0.000 2.474 177 E HA 0.159 4.508 4.350 -0.002 0.000 0.195 177 E C 1.478 178.067 176.600 -0.018 0.000 1.039 177 E CA -0.167 56.202 56.400 -0.052 0.000 0.881 177 E CB 0.042 29.698 29.700 -0.072 0.000 0.970 177 E HN 0.452 nan 8.360 nan 0.000 0.486 178 L N 0.878 122.107 121.223 0.010 0.000 1.994 178 L HA -0.098 4.241 4.340 -0.002 0.000 0.208 178 L C 2.038 178.927 176.870 0.032 0.000 1.071 178 L CA 2.073 56.948 54.840 0.058 0.000 0.745 178 L CB -0.845 41.288 42.059 0.124 0.000 0.892 178 L HN 0.151 nan 8.230 nan 0.000 0.431 179 A N -1.071 121.762 122.820 0.022 0.000 1.851 179 A HA -0.321 3.998 4.320 -0.002 0.000 0.216 179 A C 2.327 179.914 177.584 0.006 0.000 1.195 179 A CA 2.013 54.059 52.037 0.015 0.000 0.622 179 A CB -0.900 18.107 19.000 0.012 0.000 0.831 179 A HN 0.638 nan 8.150 nan 0.000 0.444 180 Q N -0.338 119.462 119.800 -0.001 0.000 2.135 180 Q HA -0.157 4.182 4.340 -0.002 0.000 0.204 180 Q C 2.224 178.218 176.000 -0.010 0.000 0.981 180 Q CA 1.934 57.733 55.803 -0.007 0.000 0.856 180 Q CB -0.170 28.560 28.738 -0.013 0.000 0.902 180 Q HN 0.606 nan 8.270 nan 0.000 0.425 181 S N 0.377 116.070 115.700 -0.011 0.000 2.356 181 S HA -0.130 4.339 4.470 -0.002 0.000 0.223 181 S C 1.826 176.418 174.600 -0.012 0.000 1.032 181 S CA 1.283 59.474 58.200 -0.016 0.000 1.005 181 S CB -0.230 62.960 63.200 -0.017 0.000 0.867 181 S HN 0.385 nan 8.310 nan 0.000 0.449 182 I N 0.931 121.499 120.570 -0.002 0.000 2.179 182 I HA -0.176 3.993 4.170 -0.002 0.000 0.242 182 I C 2.694 178.812 176.117 0.001 0.000 1.088 182 I CA 1.132 62.432 61.300 -0.000 0.000 1.357 182 I CB -0.441 37.565 38.000 0.010 0.000 1.051 182 I HN 0.291 nan 8.210 nan 0.000 0.409 183 S N 0.717 116.418 115.700 0.002 0.000 2.359 183 S HA -0.222 4.246 4.470 -0.002 0.000 0.224 183 S C 2.135 176.733 174.600 -0.003 0.000 1.035 183 S CA 1.602 59.803 58.200 0.001 0.000 1.018 183 S CB -0.164 63.036 63.200 0.000 0.000 0.876 183 S HN 0.281 nan 8.310 nan 0.000 0.448 184 M N 0.307 119.902 119.600 -0.008 0.000 2.132 184 M HA -0.064 4.415 4.480 -0.002 0.000 0.263 184 M C 2.345 178.638 176.300 -0.013 0.000 1.065 184 M CA 1.661 56.953 55.300 -0.013 0.000 1.122 184 M CB -0.850 31.740 32.600 -0.017 0.000 1.365 184 M HN 0.314 nan 8.290 nan 0.000 0.411 185 T N -0.072 114.476 114.554 -0.011 0.000 2.746 185 T HA -0.155 4.194 4.350 -0.002 0.000 0.267 185 T C 1.812 176.520 174.700 0.014 0.000 1.039 185 T CA 1.244 63.341 62.100 -0.005 0.000 1.142 185 T CB -0.316 68.540 68.868 -0.019 0.000 0.866 185 T HN 0.360 nan 8.240 nan 0.000 0.444 186 R N 0.821 121.330 120.500 0.014 0.000 2.073 186 R HA -0.058 4.281 4.340 -0.002 0.000 0.234 186 R C 2.671 178.981 176.300 0.016 0.000 1.134 186 R CA 1.457 57.573 56.100 0.027 0.000 0.952 186 R CB -0.476 29.837 30.300 0.023 0.000 0.850 186 R HN 0.382 nan 8.270 nan 0.000 0.433 187 A N 1.008 123.827 122.820 -0.000 0.000 1.883 187 A HA -0.206 4.113 4.320 -0.002 0.000 0.217 187 A C 1.917 179.480 177.584 -0.036 0.000 1.186 187 A CA 1.759 53.788 52.037 -0.014 0.000 0.624 187 A CB -0.484 18.507 19.000 -0.016 0.000 0.822 187 A HN 0.505 nan 8.150 nan 0.000 0.444 188 E N -0.349 119.824 120.200 -0.044 0.000 2.110 188 E HA -0.072 4.277 4.350 -0.002 0.000 0.193 188 E C 2.277 178.780 176.600 -0.162 0.000 0.988 188 E CA 0.888 57.233 56.400 -0.092 0.000 0.804 188 E CB -0.273 29.385 29.700 -0.070 0.000 0.745 188 E HN 0.629 nan 8.360 nan 0.000 0.458 189 A N 1.650 124.438 122.820 -0.055 0.000 1.898 189 A HA -0.216 4.103 4.320 -0.002 0.000 0.216 189 A C 2.061 179.636 177.584 -0.015 0.000 1.181 189 A CA 1.534 53.590 52.037 0.033 0.000 0.620 189 A CB -0.343 18.808 19.000 0.251 0.000 0.819 189 A HN 0.064 nan 8.150 nan 0.000 0.442 190 K N -0.276 120.123 120.400 -0.001 0.000 2.057 190 K HA -0.110 4.209 4.320 -0.002 0.000 0.207 190 K C 2.109 178.677 176.600 -0.052 0.000 1.049 190 K CA 1.291 57.580 56.287 0.002 0.000 0.931 190 K CB -0.308 32.195 32.500 0.006 0.000 0.714 190 K HN 0.371 nan 8.250 nan 0.000 0.440 191 A N 0.580 123.338 122.820 -0.103 0.000 1.898 191 A HA -0.017 4.302 4.320 -0.002 0.000 0.216 191 A C 2.200 179.672 177.584 -0.188 0.000 1.181 191 A CA 1.716 53.682 52.037 -0.117 0.000 0.620 191 A CB -0.514 18.421 19.000 -0.109 0.000 0.819 191 A HN 0.467 nan 8.150 nan 0.000 0.442 192 A N -1.724 120.864 122.820 -0.387 0.000 1.943 192 A HA 0.366 4.685 4.320 -0.002 0.000 0.213 192 A C 1.472 178.742 177.584 -0.523 0.000 1.181 192 A CA 0.878 52.553 52.037 -0.604 0.000 0.653 192 A CB -0.253 18.111 19.000 -1.061 0.000 0.833 192 A HN 0.510 nan 8.150 nan 0.000 0.451 193 F N -1.177 118.783 119.950 0.018 0.000 2.706 193 F HA 0.265 4.792 4.527 0.001 0.000 0.313 193 F C 1.100 176.913 175.800 0.022 0.000 1.096 193 F CA 0.190 58.203 58.000 0.022 0.000 1.219 193 F CB 0.270 39.284 39.000 0.023 0.000 1.051 193 F HN -0.029 nan 8.300 nan 0.000 0.568 194 S N 2.072 117.836 115.700 0.107 0.000 3.486 194 S HA -0.273 4.196 4.470 -0.002 0.000 0.371 194 S C -0.346 174.319 174.600 0.108 0.000 1.001 194 S CA 0.840 59.089 58.200 0.082 0.000 1.164 194 S CB -1.388 61.850 63.200 0.064 0.000 0.911 194 S HN 0.592 nan 8.310 nan 0.000 0.472 195 N N 0.909 119.699 118.700 0.150 0.000 2.599 195 N HA 0.218 4.957 4.740 -0.002 0.000 0.283 195 N C -0.515 175.086 175.510 0.152 0.000 1.160 195 N CA -0.495 52.640 53.050 0.142 0.000 0.869 195 N CB 1.183 39.762 38.487 0.153 0.000 1.448 195 N HN 0.134 nan 8.380 nan 0.000 0.535 196 D N 2.883 123.343 120.400 0.100 0.000 2.325 196 D HA 0.031 4.670 4.640 -0.002 0.000 0.225 196 D C 0.461 176.814 176.300 0.088 0.000 1.096 196 D CA -0.166 53.887 54.000 0.088 0.000 0.844 196 D CB -0.107 40.726 40.800 0.055 0.000 0.925 196 D HN 0.509 nan 8.370 nan 0.000 0.513 197 M N 1.715 121.374 119.600 0.098 0.000 2.219 197 M HA 0.200 4.679 4.480 -0.002 0.000 0.353 197 M C -0.566 175.810 176.300 0.126 0.000 1.304 197 M CA -0.233 55.126 55.300 0.098 0.000 1.115 197 M CB 0.870 33.523 32.600 0.089 0.000 1.664 197 M HN -0.014 nan 8.290 nan 0.000 0.459 198 V N 3.434 123.421 119.914 0.122 0.000 3.102 198 V HA 0.820 4.939 4.120 -0.002 0.000 0.312 198 V C -1.441 174.770 176.094 0.194 0.000 1.135 198 V CA -0.804 61.566 62.300 0.117 0.000 1.022 198 V CB 1.684 33.526 31.823 0.031 0.000 1.056 198 V HN 0.948 nan 8.190 nan 0.000 0.436 199 Y N 0.559 120.868 120.300 0.015 0.000 2.677 199 Y HA 0.870 5.419 4.550 -0.001 0.000 0.334 199 Y C -0.736 175.171 175.900 0.012 0.000 1.154 199 Y CA -1.694 56.414 58.100 0.013 0.000 1.070 199 Y CB 2.111 40.578 38.460 0.012 0.000 1.294 199 Y HN 0.894 nan 8.280 nan 0.000 0.475 200 M N 1.465 121.150 119.600 0.141 0.000 2.465 200 M HA 0.514 4.993 4.480 -0.002 0.000 0.316 200 M C -1.779 174.589 176.300 0.112 0.000 1.121 200 M CA -0.236 55.083 55.300 0.032 0.000 0.934 200 M CB 2.331 34.944 32.600 0.021 0.000 1.692 200 M HN 0.957 nan 8.290 nan 0.000 0.444 201 E N 1.776 122.005 120.200 0.049 0.000 2.369 201 E HA 0.336 4.684 4.350 -0.002 0.000 0.270 201 E C -1.565 175.055 176.600 0.034 0.000 0.909 201 E CA -1.095 55.347 56.400 0.072 0.000 0.775 201 E CB 2.300 32.058 29.700 0.097 0.000 1.270 201 E HN 0.440 nan 8.360 nan 0.000 0.445 202 K N 1.531 121.936 120.400 0.009 0.000 2.484 202 K HA -0.048 4.271 4.320 -0.002 0.000 0.280 202 K C -1.281 175.338 176.600 0.032 0.000 1.013 202 K CA 0.208 56.492 56.287 -0.005 0.000 1.029 202 K CB 0.034 32.494 32.500 -0.067 0.000 0.902 202 K HN 0.388 nan 8.250 nan 0.000 0.481 203 Y N 5.715 125.988 120.300 -0.045 0.000 2.359 203 Y HA 0.262 4.811 4.550 -0.001 0.000 0.334 203 Y C -0.773 175.103 175.900 -0.040 0.000 1.058 203 Y CA -0.605 57.477 58.100 -0.030 0.000 1.244 203 Y CB 0.401 38.862 38.460 0.002 0.000 1.187 203 Y HN 0.465 nan 8.280 nan 0.000 0.510 204 L N 7.025 127.875 121.223 -0.621 0.000 2.264 204 L HA 0.273 4.612 4.340 -0.002 0.000 0.289 204 L C 1.089 177.476 176.870 -0.806 0.000 1.044 204 L CA -0.547 53.968 54.840 -0.540 0.000 0.807 204 L CB 1.322 43.176 42.059 -0.342 0.000 1.192 204 L HN 0.675 nan 8.230 nan 0.000 0.425 205 E N 2.170 122.093 120.200 -0.461 0.000 2.046 205 E HA -0.084 4.265 4.350 -0.002 0.000 0.190 205 E C 0.108 176.704 176.600 -0.007 0.000 0.982 205 E CA 1.299 57.543 56.400 -0.260 0.000 0.800 205 E CB 0.157 29.828 29.700 -0.048 0.000 0.756 205 E HN 0.649 nan 8.360 nan 0.000 0.449 206 N N 0.856 119.559 118.700 0.006 0.000 2.672 206 N HA 0.146 4.885 4.740 -0.002 0.000 0.295 206 N C -2.692 172.842 175.510 0.039 0.000 1.924 206 N CA -0.696 52.427 53.050 0.122 0.000 0.851 206 N CB 1.680 40.237 38.487 0.116 0.000 1.281 206 N HN 0.051 nan 8.380 nan 0.000 0.494 207 P HA 0.281 nan 4.420 nan 0.000 0.278 207 P C -0.558 176.779 177.300 0.062 0.000 1.258 207 P CA -0.385 62.725 63.100 0.016 0.000 0.811 207 P CB 1.517 33.219 31.700 0.003 0.000 1.063 208 R N -0.412 120.181 120.500 0.154 0.000 2.536 208 R HA 0.341 4.680 4.340 -0.002 0.000 0.279 208 R C 0.432 176.894 176.300 0.271 0.000 1.001 208 R CA -0.577 55.642 56.100 0.199 0.000 1.027 208 R CB 0.640 31.087 30.300 0.244 0.000 1.096 208 R HN 0.614 nan 8.270 nan 0.000 0.502 209 H N 2.089 121.230 119.070 0.118 0.000 2.690 209 H HA 0.313 4.868 4.556 -0.001 0.000 0.289 209 H C -1.178 174.242 175.328 0.154 0.000 1.089 209 H CA -0.625 55.501 56.048 0.131 0.000 1.299 209 H CB 0.634 30.444 29.762 0.080 0.000 1.405 209 H HN 0.130 nan 8.280 nan 0.000 0.463 210 V N 6.413 126.460 119.914 0.221 0.000 2.531 210 V HA 0.189 4.308 4.120 -0.002 0.000 0.301 210 V C -0.510 175.730 176.094 0.244 0.000 1.034 210 V CA -0.768 61.630 62.300 0.163 0.000 0.865 210 V CB 1.771 33.707 31.823 0.189 0.000 0.995 210 V HN 0.841 nan 8.190 nan 0.000 0.424 211 E N 5.266 125.535 120.200 0.114 0.000 2.288 211 E HA 0.677 5.026 4.350 -0.002 0.000 0.268 211 E C -1.598 175.106 176.600 0.172 0.000 0.885 211 E CA -0.970 55.539 56.400 0.181 0.000 0.767 211 E CB 2.726 32.431 29.700 0.009 0.000 1.220 211 E HN 0.367 nan 8.360 nan 0.000 0.427 212 I N 2.257 122.981 120.570 0.257 0.000 2.354 212 I HA 0.168 4.337 4.170 -0.002 0.000 0.292 212 I C -0.172 176.057 176.117 0.188 0.000 0.989 212 I CA -0.713 60.681 61.300 0.158 0.000 1.188 212 I CB 1.301 39.343 38.000 0.071 0.000 1.342 212 I HN 0.710 nan 8.210 nan 0.000 0.457 213 Q N 6.114 125.996 119.800 0.136 0.000 2.288 213 Q HA 0.474 4.813 4.340 -0.002 0.000 0.258 213 Q C -0.852 175.232 176.000 0.140 0.000 0.957 213 Q CA -0.259 55.626 55.803 0.137 0.000 0.919 213 Q CB 1.225 30.026 28.738 0.104 0.000 1.185 213 Q HN 0.535 nan 8.270 nan 0.000 0.408 214 V N 1.935 121.942 119.914 0.156 0.000 3.046 214 V HA 0.763 4.882 4.120 -0.002 0.000 0.316 214 V C -0.934 175.241 176.094 0.134 0.000 1.104 214 V CA -1.025 61.356 62.300 0.136 0.000 1.006 214 V CB 1.918 33.829 31.823 0.147 0.000 1.058 214 V HN 0.755 nan 8.190 nan 0.000 0.440 215 L N 2.213 123.506 121.223 0.117 0.000 2.431 215 L HA 0.921 5.260 4.340 -0.002 0.000 0.266 215 L C -0.252 176.698 176.870 0.133 0.000 0.978 215 L CA -0.639 54.276 54.840 0.124 0.000 0.822 215 L CB 2.085 44.182 42.059 0.064 0.000 1.310 215 L HN 1.087 nan 8.230 nan 0.000 0.409 216 A N 1.639 124.564 122.820 0.174 0.000 2.449 216 A HA 0.749 5.068 4.320 -0.002 0.000 0.302 216 A C -1.450 176.178 177.584 0.074 0.000 1.048 216 A CA -0.617 51.505 52.037 0.142 0.000 0.708 216 A CB 1.680 20.824 19.000 0.240 0.000 1.274 216 A HN 0.716 nan 8.150 nan 0.000 0.410 217 D N 0.368 120.793 120.400 0.041 0.000 2.569 217 D HA 0.521 5.160 4.640 -0.002 0.000 0.266 217 D C 0.943 177.245 176.300 0.003 0.000 1.164 217 D CA 0.086 54.093 54.000 0.013 0.000 1.071 217 D CB 0.668 41.472 40.800 0.006 0.000 1.183 217 D HN 0.452 nan 8.370 nan 0.000 0.613 218 G N -1.563 107.232 108.800 -0.008 0.000 3.042 218 G HA2 -0.038 3.921 3.960 -0.002 0.000 0.212 218 G HA3 -0.038 3.921 3.960 -0.002 0.000 0.212 218 G C 0.715 175.611 174.900 -0.007 0.000 1.166 218 G CA -0.005 45.088 45.100 -0.012 0.000 0.767 218 G HN 0.301 nan 8.290 nan 0.000 0.546 219 Q N -0.553 119.246 119.800 -0.003 0.000 2.280 219 Q HA 0.356 4.695 4.340 -0.002 0.000 0.201 219 Q C 1.654 177.654 176.000 0.001 0.000 0.890 219 Q CA 0.584 56.386 55.803 -0.002 0.000 0.947 219 Q CB 0.718 29.453 28.738 -0.004 0.000 1.081 219 Q HN 0.384 nan 8.270 nan 0.000 0.502 220 G N 0.054 108.858 108.800 0.007 0.000 2.175 220 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.244 220 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.244 220 G C -0.153 174.757 174.900 0.016 0.000 0.982 220 G CA -0.260 44.848 45.100 0.012 0.000 0.641 220 G HN 0.283 nan 8.290 nan 0.000 0.527 221 N N 1.061 119.769 118.700 0.014 0.000 2.514 221 N HA 0.627 5.365 4.740 -0.002 0.000 0.277 221 N C 0.025 175.553 175.510 0.029 0.000 1.126 221 N CA 0.822 53.879 53.050 0.012 0.000 0.978 221 N CB 1.690 40.177 38.487 0.000 0.000 1.106 221 N HN 0.979 nan 8.380 nan 0.000 0.461 222 A N 2.087 124.924 122.820 0.028 0.000 2.408 222 A HA 0.640 4.959 4.320 -0.002 0.000 0.295 222 A C -0.361 177.237 177.584 0.024 0.000 1.040 222 A CA -0.791 51.276 52.037 0.050 0.000 0.707 222 A CB 0.813 19.856 19.000 0.073 0.000 1.235 222 A HN 0.690 nan 8.150 nan 0.000 0.418 223 I N -0.480 120.099 120.570 0.015 0.000 3.002 223 I HA 0.898 5.067 4.170 -0.002 0.000 0.310 223 I C -0.910 175.211 176.117 0.007 0.000 1.087 223 I CA -1.266 60.006 61.300 -0.046 0.000 1.017 223 I CB 2.149 40.073 38.000 -0.127 0.000 1.226 223 I HN 0.737 nan 8.210 nan 0.000 0.443 224 Y N 2.357 122.614 120.300 -0.072 0.000 2.409 224 Y HA 0.791 5.340 4.550 -0.002 0.000 0.339 224 Y C -1.195 174.668 175.900 -0.061 0.000 1.033 224 Y CA -1.546 56.507 58.100 -0.079 0.000 1.094 224 Y CB 1.394 39.774 38.460 -0.134 0.000 1.210 224 Y HN 0.459 nan 8.280 nan 0.000 0.456 225 L N 4.530 125.785 121.223 0.054 0.000 2.784 225 L HA 0.694 5.033 4.340 -0.002 0.000 0.241 225 L C 0.535 177.444 176.870 0.066 0.000 1.352 225 L CA 0.267 55.104 54.840 -0.005 0.000 0.911 225 L CB -0.077 41.980 42.059 -0.003 0.000 1.227 225 L HN 1.154 nan 8.230 nan 0.000 0.501 226 A N 0.502 123.414 122.820 0.154 0.000 6.082 226 A HA -0.101 4.218 4.320 -0.002 0.000 0.269 226 A C 0.289 177.909 177.584 0.060 0.000 2.078 226 A CA 1.155 53.261 52.037 0.115 0.000 0.711 226 A CB -0.632 18.399 19.000 0.052 0.000 1.114 226 A HN 0.611 nan 8.150 nan 0.000 0.371 227 E N 0.371 120.581 120.200 0.018 0.000 2.410 227 E HA 0.803 5.152 4.350 -0.002 0.000 0.269 227 E C -0.693 175.906 176.600 -0.003 0.000 0.937 227 E CA -0.914 55.491 56.400 0.008 0.000 0.793 227 E CB 1.326 31.017 29.700 -0.015 0.000 1.314 227 E HN 0.803 nan 8.360 nan 0.000 0.447 228 R N 0.465 120.966 120.500 0.003 0.000 2.628 228 R HA 0.342 4.681 4.340 -0.002 0.000 0.288 228 R C -1.041 175.251 176.300 -0.013 0.000 0.980 228 R CA -0.883 55.209 56.100 -0.013 0.000 0.891 228 R CB 1.587 31.881 30.300 -0.010 0.000 1.188 228 R HN 0.505 nan 8.270 nan 0.000 0.450 229 D N 1.810 122.210 120.400 -0.000 0.000 2.280 229 D HA 0.155 4.794 4.640 -0.002 0.000 0.243 229 D C -0.251 176.074 176.300 0.042 0.000 1.129 229 D CA -0.349 53.665 54.000 0.025 0.000 0.848 229 D CB 1.135 41.962 40.800 0.045 0.000 1.107 229 D HN 0.558 nan 8.370 nan 0.000 0.471 230 C N 2.773 122.089 119.300 0.027 0.000 2.742 230 C HA 0.187 4.646 4.460 -0.002 0.000 0.283 230 C C 2.015 177.096 174.990 0.153 0.000 1.451 230 C CA -0.462 58.593 59.018 0.061 0.000 1.785 230 C CB -1.201 26.532 27.740 -0.012 0.000 2.664 230 C HN 0.542 nan 8.230 nan 0.000 0.544 231 S N 1.193 116.987 115.700 0.157 0.000 2.423 231 S HA -0.074 4.395 4.470 -0.002 0.000 0.231 231 S C 0.915 175.595 174.600 0.132 0.000 1.014 231 S CA 0.846 59.141 58.200 0.159 0.000 0.965 231 S CB -0.200 63.087 63.200 0.145 0.000 0.785 231 S HN 0.658 nan 8.310 nan 0.000 0.495 232 M N 3.160 122.841 119.600 0.135 0.000 2.383 232 M HA 0.210 4.689 4.480 -0.002 0.000 0.337 232 M C -0.553 175.787 176.300 0.067 0.000 1.422 232 M CA -0.110 55.260 55.300 0.116 0.000 1.333 232 M CB -0.518 32.143 32.600 0.102 0.000 1.488 232 M HN 0.208 nan 8.290 nan 0.000 0.454 233 Q N 2.575 122.404 119.800 0.049 0.000 2.511 233 Q HA 0.668 5.007 4.340 -0.002 0.000 0.289 233 Q C -1.372 174.606 176.000 -0.037 0.000 1.021 233 Q CA -0.988 54.822 55.803 0.011 0.000 0.785 233 Q CB 1.376 30.137 28.738 0.039 0.000 1.472 233 Q HN 0.598 nan 8.270 nan 0.000 0.411 234 R N 0.825 121.272 120.500 -0.089 0.000 2.514 234 R HA 0.515 4.854 4.340 -0.002 0.000 0.296 234 R C -0.920 175.258 176.300 -0.204 0.000 1.012 234 R CA -0.508 55.495 56.100 -0.162 0.000 0.897 234 R CB 0.888 31.028 30.300 -0.267 0.000 1.184 234 R HN 0.807 nan 8.270 nan 0.000 0.440 235 R N 5.175 125.551 120.500 -0.207 0.000 3.188 235 R HA -0.181 4.158 4.340 -0.002 0.000 0.247 235 R C -0.425 175.451 176.300 -0.706 0.000 0.918 235 R CA 1.220 57.094 56.100 -0.376 0.000 0.629 235 R CB -1.908 28.164 30.300 -0.380 0.000 1.087 235 R HN 1.085 nan 8.270 nan 0.000 0.462 236 H N -3.151 115.902 119.070 -0.028 0.000 2.690 236 H HA -0.227 4.327 4.556 -0.002 0.000 0.309 236 H C -0.573 174.746 175.328 -0.015 0.000 1.138 236 H CA 1.271 57.305 56.048 -0.024 0.000 1.142 236 H CB -1.184 28.566 29.762 -0.020 0.000 1.410 236 H HN 0.677 nan 8.280 nan 0.000 0.409 237 Q N 1.189 120.963 119.800 -0.044 0.000 2.309 237 Q HA 0.402 4.741 4.340 -0.002 0.000 0.270 237 Q C -0.647 175.346 176.000 -0.012 0.000 1.023 237 Q CA -0.770 55.017 55.803 -0.027 0.000 0.758 237 Q CB 1.419 30.113 28.738 -0.073 0.000 1.247 237 Q HN 0.362 nan 8.270 nan 0.000 0.455 238 K N 1.642 122.052 120.400 0.016 0.000 2.414 238 K HA 0.110 4.429 4.320 -0.002 0.000 0.272 238 K C -0.042 176.561 176.600 0.004 0.000 0.993 238 K CA -0.040 56.262 56.287 0.025 0.000 0.964 238 K CB 0.995 33.514 32.500 0.031 0.000 0.925 238 K HN 0.417 nan 8.250 nan 0.000 0.487 239 V N 1.515 121.435 119.914 0.009 0.000 3.029 239 V HA 0.042 4.161 4.120 -0.002 0.000 0.230 239 V C -0.110 175.986 176.094 0.003 0.000 1.254 239 V CA 0.109 62.410 62.300 0.002 0.000 1.276 239 V CB 1.214 33.031 31.823 -0.010 0.000 1.080 239 V HN 0.444 nan 8.190 nan 0.000 0.495 240 V N 1.273 121.192 119.914 0.007 0.000 2.656 240 V HA 0.612 4.731 4.120 -0.002 0.000 0.307 240 V C -1.132 174.998 176.094 0.059 0.000 1.051 240 V CA -0.542 61.768 62.300 0.016 0.000 0.893 240 V CB 1.967 33.761 31.823 -0.047 0.000 0.999 240 V HN 0.490 nan 8.190 nan 0.000 0.426 241 E N 2.642 122.880 120.200 0.064 0.000 2.312 241 E HA 0.727 5.076 4.350 -0.002 0.000 0.267 241 E C -0.946 175.708 176.600 0.090 0.000 0.894 241 E CA -0.825 55.615 56.400 0.067 0.000 0.773 241 E CB 2.438 32.153 29.700 0.024 0.000 1.241 241 E HN 0.856 nan 8.360 nan 0.000 0.432 242 E N 0.292 120.542 120.200 0.083 0.000 2.408 242 E HA 0.855 5.204 4.350 -0.002 0.000 0.275 242 E C -1.511 175.059 176.600 -0.049 0.000 0.935 242 E CA -1.487 54.950 56.400 0.062 0.000 0.775 242 E CB 1.919 31.739 29.700 0.200 0.000 1.277 242 E HN 0.445 nan 8.360 nan 0.000 0.455 243 A N 1.777 124.470 122.820 -0.212 0.000 2.486 243 A HA 0.679 4.998 4.320 -0.002 0.000 0.300 243 A C -2.768 174.444 177.584 -0.619 0.000 1.048 243 A CA -1.567 50.310 52.037 -0.268 0.000 0.696 243 A CB 1.609 20.535 19.000 -0.123 0.000 1.278 243 A HN 0.542 nan 8.150 nan 0.000 0.405 244 P HA 0.370 nan 4.420 nan 0.000 0.282 244 P C -0.096 177.142 177.300 -0.103 0.000 1.286 244 P CA -0.041 62.958 63.100 -0.167 0.000 0.777 244 P CB 0.608 32.269 31.700 -0.066 0.000 1.184 245 A N 0.533 123.325 122.820 -0.046 0.000 2.309 245 A HA 0.485 4.804 4.320 -0.002 0.000 0.290 245 A C -2.192 175.381 177.584 -0.019 0.000 1.206 245 A CA -1.613 50.406 52.037 -0.032 0.000 0.850 245 A CB -1.170 17.775 19.000 -0.092 0.000 1.118 245 A HN 0.340 nan 8.150 nan 0.000 0.523 246 P HA 0.198 nan 4.420 nan 0.000 0.264 246 P C 1.184 178.454 177.300 -0.051 0.000 1.183 246 P CA 1.922 65.009 63.100 -0.022 0.000 0.763 246 P CB 0.639 32.300 31.700 -0.066 0.000 0.807 247 G N 2.473 111.245 108.800 -0.046 0.000 2.234 247 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.260 247 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.260 247 G C 0.202 175.086 174.900 -0.027 0.000 0.987 247 G CA -0.395 44.690 45.100 -0.025 0.000 0.625 247 G HN 0.485 nan 8.290 nan 0.000 0.532 248 I N 3.254 123.780 120.570 -0.072 0.000 2.436 248 I HA 0.273 4.442 4.170 -0.002 0.000 0.289 248 I C 1.494 177.604 176.117 -0.012 0.000 1.083 248 I CA 0.276 61.534 61.300 -0.071 0.000 1.372 248 I CB -0.135 37.800 38.000 -0.108 0.000 1.408 248 I HN 0.363 nan 8.210 nan 0.000 0.516 249 T N 4.812 119.374 114.554 0.013 0.000 2.868 249 T HA 0.285 4.634 4.350 -0.002 0.000 0.292 249 T C -1.699 173.017 174.700 0.026 0.000 1.028 249 T CA -1.522 60.589 62.100 0.019 0.000 1.059 249 T CB 1.089 69.970 68.868 0.021 0.000 0.991 249 T HN 0.314 nan 8.240 nan 0.000 0.531 250 P HA -0.075 nan 4.420 nan 0.000 0.218 250 P C 1.070 178.397 177.300 0.045 0.000 1.148 250 P CA 1.027 64.153 63.100 0.042 0.000 0.822 250 P CB 0.046 31.772 31.700 0.044 0.000 0.784 251 E N -0.705 119.517 120.200 0.038 0.000 2.072 251 E HA -0.089 4.260 4.350 -0.002 0.000 0.190 251 E C 2.047 178.678 176.600 0.052 0.000 0.982 251 E CA 0.770 57.195 56.400 0.041 0.000 0.803 251 E CB -1.022 28.693 29.700 0.025 0.000 0.755 251 E HN 0.186 nan 8.360 nan 0.000 0.453 252 L N 0.574 121.828 121.223 0.052 0.000 2.046 252 L HA -0.167 4.172 4.340 -0.002 0.000 0.208 252 L C 2.702 179.598 176.870 0.042 0.000 1.077 252 L CA 1.213 56.111 54.840 0.096 0.000 0.747 252 L CB -0.208 41.953 42.059 0.170 0.000 0.896 252 L HN 0.108 nan 8.230 nan 0.000 0.432 253 R N 0.221 120.720 120.500 -0.001 0.000 2.094 253 R HA -0.273 4.065 4.340 -0.002 0.000 0.239 253 R C 2.448 178.631 176.300 -0.194 0.000 1.137 253 R CA 2.177 58.224 56.100 -0.088 0.000 0.943 253 R CB -0.276 30.027 30.300 0.006 0.000 0.850 253 R HN 0.185 nan 8.270 nan 0.000 0.433 254 R N -0.800 119.660 120.500 -0.066 0.000 2.083 254 R HA -0.242 4.097 4.340 -0.002 0.000 0.237 254 R C 2.274 178.448 176.300 -0.210 0.000 1.137 254 R CA 2.100 58.149 56.100 -0.085 0.000 0.951 254 R CB -0.673 29.656 30.300 0.048 0.000 0.851 254 R HN 0.406 nan 8.270 nan 0.000 0.434 255 Y N 0.424 120.592 120.300 -0.221 0.000 2.053 255 Y HA -0.279 4.270 4.550 -0.002 0.000 0.277 255 Y C 2.049 177.733 175.900 -0.360 0.000 1.159 255 Y CA 2.112 60.079 58.100 -0.221 0.000 1.125 255 Y CB -0.309 38.070 38.460 -0.134 0.000 0.969 255 Y HN 0.175 nan 8.280 nan 0.000 0.492 256 I N 0.526 120.884 120.570 -0.353 0.000 2.353 256 I HA -0.030 4.139 4.170 -0.002 0.000 0.248 256 I C 2.462 178.118 176.117 -0.768 0.000 1.119 256 I CA 1.649 62.547 61.300 -0.670 0.000 1.417 256 I CB -1.081 36.206 38.000 -1.188 0.000 1.078 256 I HN 0.331 nan 8.210 nan 0.000 0.421 257 G N -0.219 108.028 108.800 -0.922 0.000 2.446 257 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.217 257 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.217 257 G C 1.570 175.810 174.900 -1.101 0.000 1.168 257 G CA 0.915 45.158 45.100 -1.429 0.000 0.771 257 G HN 0.483 nan 8.290 nan 0.000 0.551 258 E N 0.024 119.731 120.200 -0.823 0.000 2.110 258 E HA -0.102 4.247 4.350 -0.002 0.000 0.193 258 E C 2.766 179.158 176.600 -0.347 0.000 0.988 258 E CA 0.614 56.792 56.400 -0.370 0.000 0.804 258 E CB -0.082 29.467 29.700 -0.251 0.000 0.745 258 E HN 0.330 nan 8.360 nan 0.000 0.458 259 R N -0.059 120.167 120.500 -0.457 0.000 2.092 259 R HA -0.092 4.247 4.340 -0.002 0.000 0.231 259 R C 2.436 178.502 176.300 -0.390 0.000 1.119 259 R CA 1.284 57.151 56.100 -0.388 0.000 0.970 259 R CB -0.304 29.740 30.300 -0.427 0.000 0.864 259 R HN 0.232 nan 8.270 nan 0.000 0.440 260 C N -0.297 118.670 119.300 -0.555 0.000 2.446 260 C HA -0.000 4.459 4.460 -0.002 0.000 0.277 260 C C 2.873 177.531 174.990 -0.553 0.000 1.275 260 C CA 0.745 59.208 59.018 -0.925 0.000 1.727 260 C CB -0.850 26.198 27.740 -1.154 0.000 2.010 260 C HN 0.601 nan 8.230 nan 0.000 0.486 261 A N 0.300 122.947 122.820 -0.289 0.000 1.930 261 A HA -0.181 4.138 4.320 -0.002 0.000 0.217 261 A C 2.278 179.822 177.584 -0.067 0.000 1.175 261 A CA 1.687 53.672 52.037 -0.087 0.000 0.627 261 A CB -0.536 18.488 19.000 0.041 0.000 0.815 261 A HN 0.562 nan 8.150 nan 0.000 0.443 262 K N 0.218 120.552 120.400 -0.111 0.000 2.026 262 K HA -0.130 4.189 4.320 -0.002 0.000 0.208 262 K C 2.171 178.743 176.600 -0.045 0.000 1.048 262 K CA 1.517 57.758 56.287 -0.076 0.000 0.929 262 K CB -0.511 31.925 32.500 -0.107 0.000 0.713 262 K HN 0.354 nan 8.250 nan 0.000 0.439 263 A N 1.014 123.797 122.820 -0.061 0.000 1.908 263 A HA -0.200 4.119 4.320 -0.002 0.000 0.218 263 A C 2.677 180.314 177.584 0.088 0.000 1.181 263 A CA 1.827 53.873 52.037 0.015 0.000 0.627 263 A CB -1.101 17.940 19.000 0.069 0.000 0.818 263 A HN 0.541 nan 8.150 nan 0.000 0.445 264 C N -1.286 118.086 119.300 0.120 0.000 2.398 264 C HA -0.112 4.347 4.460 -0.002 0.000 0.276 264 C C 2.745 177.820 174.990 0.143 0.000 1.222 264 C CA 1.221 60.343 59.018 0.174 0.000 1.746 264 C CB -1.370 26.472 27.740 0.170 0.000 2.039 264 C HN 0.478 nan 8.230 nan 0.000 0.470 265 V N 1.115 121.076 119.914 0.079 0.000 2.295 265 V HA -0.203 3.916 4.120 -0.002 0.000 0.246 265 V C 2.110 178.230 176.094 0.044 0.000 1.049 265 V CA 2.346 64.678 62.300 0.054 0.000 1.024 265 V CB -0.776 31.062 31.823 0.025 0.000 0.648 265 V HN 0.451 nan 8.190 nan 0.000 0.447 266 D N 0.447 120.866 120.400 0.032 0.000 2.123 266 D HA -0.150 4.489 4.640 -0.002 0.000 0.196 266 D C 1.820 178.138 176.300 0.031 0.000 0.992 266 D CA 1.946 55.958 54.000 0.020 0.000 0.833 266 D CB -0.236 40.566 40.800 0.005 0.000 0.954 266 D HN 0.676 nan 8.370 nan 0.000 0.455 267 I N -3.962 116.642 120.570 0.056 0.000 3.883 267 I HA 0.332 4.501 4.170 -0.002 0.000 0.326 267 I C 0.984 177.146 176.117 0.074 0.000 1.283 267 I CA 0.347 61.684 61.300 0.061 0.000 1.161 267 I CB -0.002 38.043 38.000 0.075 0.000 1.012 267 I HN -0.012 nan 8.210 nan 0.000 0.421 268 G N 1.735 110.581 108.800 0.077 0.000 2.272 268 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.280 268 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.280 268 G C -0.114 174.827 174.900 0.068 0.000 1.067 268 G CA 0.223 45.357 45.100 0.056 0.000 0.902 268 G HN 0.660 nan 8.290 nan 0.000 0.500 269 Y N 0.344 120.658 120.300 0.024 0.000 2.397 269 Y HA 0.564 5.113 4.550 -0.002 0.000 0.335 269 Y C 0.853 176.772 175.900 0.031 0.000 1.213 269 Y CA -0.033 58.087 58.100 0.032 0.000 1.391 269 Y CB 0.658 39.155 38.460 0.062 0.000 1.293 269 Y HN 0.427 nan 8.280 nan 0.000 0.557 270 R N 3.570 123.694 120.500 -0.626 0.000 2.604 270 R HA 0.556 4.895 4.340 -0.002 0.000 0.281 270 R C -0.543 175.530 176.300 -0.378 0.000 1.020 270 R CA 0.195 56.110 56.100 -0.309 0.000 0.899 270 R CB 1.371 31.551 30.300 -0.200 0.000 1.205 270 R HN 1.031 nan 8.270 nan 0.000 0.450 271 G N 1.664 110.421 108.800 -0.072 0.000 2.548 271 G HA2 0.052 4.011 3.960 -0.002 0.000 0.208 271 G HA3 0.052 4.011 3.960 -0.002 0.000 0.208 271 G C -0.956 174.058 174.900 0.190 0.000 1.308 271 G CA -0.423 44.678 45.100 0.001 0.000 0.924 271 G HN 0.856 nan 8.290 nan 0.000 0.540 272 A N -0.545 122.369 122.820 0.156 0.000 2.371 272 A HA 0.922 5.241 4.320 -0.002 0.000 0.257 272 A C 0.917 178.698 177.584 0.329 0.000 1.089 272 A CA 1.238 53.395 52.037 0.200 0.000 0.794 272 A CB 0.865 19.926 19.000 0.102 0.000 1.029 272 A HN 2.592 nan 8.150 nan 0.000 0.488 273 G N -0.647 108.296 108.800 0.237 0.000 2.646 273 G HA2 0.575 4.534 3.960 -0.002 0.000 0.291 273 G HA3 0.575 4.534 3.960 -0.002 0.000 0.291 273 G C -1.154 173.801 174.900 0.091 0.000 1.445 273 G CA -0.353 44.821 45.100 0.123 0.000 0.814 273 G HN 0.797 nan 8.290 nan 0.000 0.495 274 T N 0.823 115.405 114.554 0.048 0.000 2.881 274 T HA 0.497 4.846 4.350 -0.002 0.000 0.291 274 T C -1.233 173.522 174.700 0.090 0.000 0.990 274 T CA -0.191 61.982 62.100 0.121 0.000 0.976 274 T CB 0.944 69.864 68.868 0.087 0.000 0.970 274 T HN 0.275 nan 8.240 nan 0.000 0.438 275 F N 2.566 122.549 119.950 0.055 0.000 2.404 275 F HA 0.314 4.841 4.527 -0.001 0.000 0.358 275 F C 1.133 176.933 175.800 -0.000 0.000 1.120 275 F CA -0.901 57.149 58.000 0.083 0.000 1.144 275 F CB 0.675 39.784 39.000 0.182 0.000 1.133 275 F HN 0.450 nan 8.300 nan 0.000 0.495 276 E N 3.894 124.052 120.200 -0.070 0.000 2.227 276 E HA 0.382 4.731 4.350 -0.002 0.000 0.282 276 E C -1.139 175.293 176.600 -0.281 0.000 1.015 276 E CA -0.318 56.044 56.400 -0.063 0.000 0.823 276 E CB 1.145 30.842 29.700 -0.004 0.000 1.081 276 E HN 0.330 nan 8.360 nan 0.000 0.396 277 F N 1.591 121.689 119.950 0.246 0.000 2.561 277 F HA 0.387 4.913 4.527 -0.002 0.000 0.321 277 F C -0.065 175.961 175.800 0.377 0.000 1.065 277 F CA -0.951 57.255 58.000 0.343 0.000 0.934 277 F CB 1.104 40.425 39.000 0.536 0.000 1.215 277 F HN 0.164 nan 8.300 nan 0.000 0.471 278 L N 2.553 124.093 121.223 0.529 0.000 2.292 278 L HA 0.386 4.725 4.340 -0.002 0.000 0.284 278 L C -1.068 176.105 176.870 0.506 0.000 1.065 278 L CA -0.499 54.596 54.840 0.425 0.000 0.806 278 L CB 1.160 43.366 42.059 0.246 0.000 1.175 278 L HN 0.524 nan 8.230 nan 0.000 0.431 279 F N 3.490 123.537 119.950 0.162 0.000 2.460 279 F HA 0.486 5.012 4.527 -0.002 0.000 0.341 279 F C -0.283 175.503 175.800 -0.023 0.000 1.130 279 F CA -0.186 57.770 58.000 -0.073 0.000 0.962 279 F CB 1.137 39.965 39.000 -0.288 0.000 1.171 279 F HN 0.477 nan 8.300 nan 0.000 0.436 280 E N 4.609 124.528 120.200 -0.467 0.000 2.343 280 E HA 0.231 4.580 4.350 -0.002 0.000 0.278 280 E C -0.796 175.562 176.600 -0.403 0.000 0.910 280 E CA -0.705 55.502 56.400 -0.322 0.000 0.757 280 E CB 1.190 30.840 29.700 -0.084 0.000 1.218 280 E HN 0.702 nan 8.360 nan 0.000 0.435 281 N N 2.321 120.824 118.700 -0.328 0.000 2.707 281 N HA -0.250 4.489 4.740 -0.002 0.000 0.253 281 N C 0.550 175.837 175.510 -0.371 0.000 0.998 281 N CA 1.533 54.428 53.050 -0.259 0.000 0.751 281 N CB -1.222 37.186 38.487 -0.132 0.000 0.920 281 N HN 0.964 nan 8.380 nan 0.000 0.539 282 G N -1.285 107.114 108.800 -0.668 0.000 2.168 282 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.263 282 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.263 282 G C -0.206 174.325 174.900 -0.614 0.000 0.977 282 G CA 0.815 45.554 45.100 -0.601 0.000 0.659 282 G HN 0.503 nan 8.290 nan 0.000 0.533 283 E N -0.722 119.014 120.200 -0.773 0.000 2.212 283 E HA 0.656 5.005 4.350 -0.002 0.000 0.268 283 E C -0.545 175.658 176.600 -0.661 0.000 0.902 283 E CA -0.836 55.230 56.400 -0.557 0.000 0.779 283 E CB 1.258 30.683 29.700 -0.458 0.000 1.172 283 E HN 0.127 nan 8.360 nan 0.000 0.409 284 F N 1.320 121.077 119.950 -0.322 0.000 2.399 284 F HA 0.344 4.869 4.527 -0.002 0.000 0.334 284 F C -0.238 175.394 175.800 -0.280 0.000 1.097 284 F CA -0.468 57.455 58.000 -0.129 0.000 1.076 284 F CB 0.860 39.716 39.000 -0.240 0.000 1.162 284 F HN 0.291 nan 8.300 nan 0.000 0.495 285 Y N 3.146 123.852 120.300 0.677 0.000 2.322 285 Y HA 0.246 4.795 4.550 -0.001 0.000 0.324 285 Y C -0.489 175.760 175.900 0.581 0.000 1.027 285 Y CA -1.275 57.151 58.100 0.543 0.000 1.179 285 Y CB 1.101 39.730 38.460 0.283 0.000 1.136 285 Y HN 0.479 nan 8.280 nan 0.000 0.449 286 F N 5.553 125.771 119.950 0.446 0.000 2.538 286 F HA 0.235 4.761 4.527 -0.001 0.000 0.371 286 F C 0.802 176.594 175.800 -0.015 0.000 1.087 286 F CA 0.023 57.921 58.000 -0.170 0.000 1.250 286 F CB 0.658 39.543 39.000 -0.193 0.000 1.110 286 F HN 0.567 nan 8.300 nan 0.000 0.570 287 I N 0.862 120.853 120.570 -0.965 0.000 3.971 287 I HA 0.362 4.531 4.170 -0.002 0.000 0.303 287 I C -0.645 174.921 176.117 -0.919 0.000 1.233 287 I CA -0.052 60.864 61.300 -0.641 0.000 1.346 287 I CB 0.087 37.941 38.000 -0.243 0.000 1.273 287 I HN 0.577 nan 8.210 nan 0.000 0.448 288 E N 1.447 120.850 120.200 -1.328 0.000 2.396 288 E HA 0.437 4.786 4.350 -0.002 0.000 0.280 288 E C -1.444 174.859 176.600 -0.495 0.000 1.065 288 E CA -0.895 55.068 56.400 -0.729 0.000 0.831 288 E CB 1.946 31.471 29.700 -0.291 0.000 1.272 288 E HN 0.180 nan 8.360 nan 0.000 0.443 289 M N 2.097 121.631 119.600 -0.110 0.000 2.383 289 M HA 0.438 4.917 4.480 -0.002 0.000 0.325 289 M C -1.723 174.519 176.300 -0.097 0.000 1.092 289 M CA -0.650 54.565 55.300 -0.141 0.000 0.961 289 M CB 1.648 34.069 32.600 -0.299 0.000 1.672 289 M HN 0.482 nan 8.290 nan 0.000 0.438 290 N N 2.266 120.922 118.700 -0.072 0.000 2.430 290 N HA 0.289 5.028 4.740 -0.002 0.000 0.292 290 N C 0.359 175.898 175.510 0.048 0.000 1.051 290 N CA -0.113 52.940 53.050 0.006 0.000 0.917 290 N CB 1.881 40.386 38.487 0.030 0.000 1.164 290 N HN 0.764 nan 8.380 nan 0.000 0.484 291 T N -1.859 112.767 114.554 0.120 0.000 3.037 291 T HA 0.031 4.380 4.350 -0.002 0.000 0.251 291 T C 0.872 175.697 174.700 0.209 0.000 1.079 291 T CA -0.027 62.212 62.100 0.232 0.000 1.067 291 T CB 0.359 69.376 68.868 0.247 0.000 0.948 291 T HN 0.569 nan 8.240 nan 0.000 0.496 292 R N 0.369 120.970 120.500 0.169 0.000 2.649 292 R HA 0.564 4.903 4.340 -0.002 0.000 0.270 292 R C -0.151 176.237 176.300 0.145 0.000 1.105 292 R CA -0.908 55.288 56.100 0.161 0.000 1.193 292 R CB 0.150 30.564 30.300 0.190 0.000 1.120 292 R HN 0.158 nan 8.270 nan 0.000 0.561 293 I N 0.976 121.628 120.570 0.137 0.000 2.634 293 I HA -0.027 4.142 4.170 -0.002 0.000 0.284 293 I C -0.122 176.119 176.117 0.208 0.000 1.124 293 I CA 0.475 61.842 61.300 0.112 0.000 1.417 293 I CB 0.904 38.908 38.000 0.007 0.000 1.396 293 I HN 0.567 nan 8.210 nan 0.000 0.571 294 Q N 4.390 124.307 119.800 0.195 0.000 2.241 294 Q HA 0.315 4.654 4.340 -0.002 0.000 0.262 294 Q C 1.065 177.158 176.000 0.154 0.000 1.014 294 Q CA -0.909 54.975 55.803 0.136 0.000 0.885 294 Q CB 1.826 30.597 28.738 0.056 0.000 1.311 294 Q HN 0.557 nan 8.270 nan 0.000 0.461 295 V N 1.270 121.012 119.914 -0.286 0.000 2.277 295 V HA -0.313 3.806 4.120 -0.002 0.000 0.253 295 V C 1.930 177.979 176.094 -0.076 0.000 1.067 295 V CA 2.474 64.575 62.300 -0.331 0.000 1.047 295 V CB -0.628 30.896 31.823 -0.498 0.000 0.649 295 V HN 0.868 nan 8.190 nan 0.000 0.447 296 E N 0.823 120.988 120.200 -0.059 0.000 2.494 296 E HA -0.169 4.180 4.350 -0.002 0.000 0.193 296 E C 1.778 178.358 176.600 -0.032 0.000 1.074 296 E CA 0.617 56.984 56.400 -0.054 0.000 0.867 296 E CB -0.823 28.858 29.700 -0.033 0.000 0.924 296 E HN 0.925 nan 8.360 nan 0.000 0.502 297 H N 1.183 120.262 119.070 0.015 0.000 2.426 297 H HA -0.008 4.546 4.556 -0.002 0.000 0.298 297 H C -0.951 174.392 175.328 0.026 0.000 1.107 297 H CA 1.207 57.274 56.048 0.032 0.000 1.298 297 H CB -1.710 28.085 29.762 0.055 0.000 1.377 297 H HN 0.172 nan 8.280 nan 0.000 0.519 298 P HA -0.141 nan 4.420 nan 0.000 0.218 298 P C 2.279 179.535 177.300 -0.074 0.000 1.148 298 P CA 1.928 64.873 63.100 -0.257 0.000 0.822 298 P CB -0.246 31.277 31.700 -0.295 0.000 0.784 299 V N -3.684 116.200 119.914 -0.050 0.000 2.407 299 V HA -0.222 3.897 4.120 -0.002 0.000 0.248 299 V C 1.902 177.999 176.094 0.005 0.000 1.055 299 V CA 2.514 64.810 62.300 -0.007 0.000 1.049 299 V CB -2.261 29.556 31.823 -0.010 0.000 0.662 299 V HN 0.063 nan 8.190 nan 0.000 0.455 300 T N 0.434 114.997 114.554 0.015 0.000 2.821 300 T HA -0.123 4.226 4.350 -0.002 0.000 0.267 300 T C 1.809 176.527 174.700 0.030 0.000 1.046 300 T CA 1.921 64.039 62.100 0.029 0.000 1.139 300 T CB -0.324 68.577 68.868 0.056 0.000 0.871 300 T HN 0.696 nan 8.240 nan 0.000 0.454 301 E N 0.781 121.005 120.200 0.040 0.000 2.077 301 E HA -0.104 4.245 4.350 -0.002 0.000 0.193 301 E C 2.236 178.828 176.600 -0.013 0.000 0.989 301 E CA 0.963 57.380 56.400 0.029 0.000 0.800 301 E CB -0.162 29.570 29.700 0.053 0.000 0.746 301 E HN 0.345 nan 8.360 nan 0.000 0.452 302 M N 0.455 120.046 119.600 -0.015 0.000 2.117 302 M HA -0.110 4.369 4.480 -0.002 0.000 0.262 302 M C 2.558 178.815 176.300 -0.072 0.000 1.065 302 M CA 1.334 56.593 55.300 -0.068 0.000 1.114 302 M CB -0.915 31.716 32.600 0.051 0.000 1.361 302 M HN 0.224 nan 8.290 nan 0.000 0.408 303 I N -2.510 118.091 120.570 0.051 0.000 3.578 303 I HA 0.017 4.186 4.170 -0.002 0.000 0.295 303 I C 1.676 177.823 176.117 0.050 0.000 1.280 303 I CA 1.175 62.541 61.300 0.110 0.000 1.347 303 I CB -0.513 37.537 38.000 0.083 0.000 1.051 303 I HN 0.254 nan 8.210 nan 0.000 0.460 304 T N -3.762 110.797 114.554 0.009 0.000 2.959 304 T HA 0.431 4.780 4.350 -0.002 0.000 0.254 304 T C 1.639 176.330 174.700 -0.016 0.000 1.003 304 T CA 0.503 62.602 62.100 -0.001 0.000 0.950 304 T CB 0.495 69.354 68.868 -0.015 0.000 1.090 304 T HN 0.556 nan 8.240 nan 0.000 0.503 305 G N 1.253 110.033 108.800 -0.033 0.000 2.184 305 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.264 305 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.264 305 G C 0.080 174.969 174.900 -0.018 0.000 0.975 305 G CA 0.119 45.197 45.100 -0.037 0.000 0.642 305 G HN 0.792 nan 8.290 nan 0.000 0.536 306 V N 1.764 121.672 119.914 -0.010 0.000 2.432 306 V HA 0.364 4.483 4.120 -0.002 0.000 0.271 306 V C 0.362 176.468 176.094 0.020 0.000 1.046 306 V CA -0.625 61.674 62.300 -0.001 0.000 0.945 306 V CB 1.721 33.540 31.823 -0.007 0.000 0.992 306 V HN 0.340 nan 8.190 nan 0.000 0.471 307 D N 4.542 124.954 120.400 0.020 0.000 2.374 307 D HA 0.157 4.795 4.640 -0.002 0.000 0.240 307 D C 0.900 177.221 176.300 0.034 0.000 1.229 307 D CA 0.054 54.076 54.000 0.036 0.000 0.895 307 D CB 1.195 42.010 40.800 0.025 0.000 1.046 307 D HN 0.467 nan 8.370 nan 0.000 0.498 308 L N 4.154 125.408 121.223 0.052 0.000 2.156 308 L HA -0.128 4.211 4.340 -0.002 0.000 0.208 308 L C 2.158 179.018 176.870 -0.015 0.000 1.095 308 L CA 0.352 55.205 54.840 0.022 0.000 0.770 308 L CB -0.082 41.997 42.059 0.033 0.000 0.914 308 L HN 0.514 nan 8.230 nan 0.000 0.439 309 I N 0.136 120.686 120.570 -0.033 0.000 2.252 309 I HA -0.236 3.933 4.170 -0.002 0.000 0.245 309 I C 2.398 178.523 176.117 0.014 0.000 1.102 309 I CA 1.480 62.768 61.300 -0.020 0.000 1.385 309 I CB -0.903 37.066 38.000 -0.050 0.000 1.064 309 I HN 0.257 nan 8.210 nan 0.000 0.414 310 K N 0.566 120.972 120.400 0.010 0.000 2.063 310 K HA -0.179 4.140 4.320 -0.002 0.000 0.208 310 K C 1.998 178.603 176.600 0.007 0.000 1.048 310 K CA 1.107 57.400 56.287 0.010 0.000 0.928 310 K CB -0.022 32.484 32.500 0.009 0.000 0.713 310 K HN 0.257 nan 8.250 nan 0.000 0.442 311 E N 1.081 121.285 120.200 0.006 0.000 2.077 311 E HA -0.208 4.141 4.350 -0.002 0.000 0.193 311 E C 2.075 178.674 176.600 -0.002 0.000 0.989 311 E CA 1.203 57.605 56.400 0.003 0.000 0.800 311 E CB -0.127 29.578 29.700 0.008 0.000 0.746 311 E HN 0.400 nan 8.360 nan 0.000 0.452 312 Q N 0.263 120.060 119.800 -0.004 0.000 2.077 312 Q HA -0.159 4.180 4.340 -0.002 0.000 0.206 312 Q C 2.493 178.468 176.000 -0.042 0.000 0.989 312 Q CA 1.268 57.053 55.803 -0.031 0.000 0.853 312 Q CB -0.232 28.484 28.738 -0.037 0.000 0.907 312 Q HN 0.283 nan 8.270 nan 0.000 0.418 313 L N -0.118 121.098 121.223 -0.011 0.000 2.056 313 L HA -0.166 4.173 4.340 -0.002 0.000 0.207 313 L C 2.542 179.404 176.870 -0.013 0.000 1.078 313 L CA 1.054 55.889 54.840 -0.008 0.000 0.749 313 L CB -0.358 41.711 42.059 0.017 0.000 0.901 313 L HN 0.157 nan 8.230 nan 0.000 0.433 314 R N 0.203 120.699 120.500 -0.008 0.000 2.083 314 R HA -0.160 4.179 4.340 -0.002 0.000 0.237 314 R C 2.289 178.581 176.300 -0.013 0.000 1.137 314 R CA 1.507 57.602 56.100 -0.008 0.000 0.951 314 R CB -0.484 29.813 30.300 -0.005 0.000 0.851 314 R HN 0.299 nan 8.270 nan 0.000 0.434 315 I N 0.544 121.104 120.570 -0.017 0.000 2.208 315 I HA -0.283 3.886 4.170 -0.002 0.000 0.245 315 I C 2.566 178.665 176.117 -0.030 0.000 1.097 315 I CA 1.363 62.650 61.300 -0.022 0.000 1.363 315 I CB -0.345 37.642 38.000 -0.022 0.000 1.051 315 I HN 0.220 nan 8.210 nan 0.000 0.413 316 A N 0.452 123.248 122.820 -0.040 0.000 1.969 316 A HA -0.061 4.258 4.320 -0.002 0.000 0.218 316 A C 2.422 179.991 177.584 -0.025 0.000 1.169 316 A CA 1.570 53.581 52.037 -0.043 0.000 0.635 316 A CB -0.665 18.297 19.000 -0.064 0.000 0.810 316 A HN 0.427 nan 8.150 nan 0.000 0.445 317 A N -1.881 120.928 122.820 -0.019 0.000 2.167 317 A HA 0.383 4.701 4.320 -0.002 0.000 0.214 317 A C 1.800 179.377 177.584 -0.012 0.000 1.151 317 A CA 1.362 53.393 52.037 -0.011 0.000 0.735 317 A CB -0.777 18.219 19.000 -0.007 0.000 0.802 317 A HN 1.862 nan 8.150 nan 0.000 0.467 318 G N -1.525 107.266 108.800 -0.014 0.000 2.144 318 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.218 318 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.218 318 G C -0.036 174.858 174.900 -0.011 0.000 0.988 318 G CA 0.135 45.227 45.100 -0.013 0.000 0.659 318 G HN 0.594 nan 8.290 nan 0.000 0.522 319 Q N 0.980 120.774 119.800 -0.010 0.000 2.299 319 Q HA 0.454 4.793 4.340 -0.002 0.000 0.246 319 Q C -2.000 173.996 176.000 -0.008 0.000 0.935 319 Q CA -1.619 54.179 55.803 -0.008 0.000 0.887 319 Q CB 1.641 30.375 28.738 -0.007 0.000 1.223 319 Q HN 0.308 nan 8.270 nan 0.000 0.439 320 P HA 0.064 nan 4.420 nan 0.000 0.274 320 P C -0.464 176.832 177.300 -0.007 0.000 1.256 320 P CA -0.330 62.766 63.100 -0.007 0.000 0.795 320 P CB 0.656 32.352 31.700 -0.008 0.000 1.038 321 L N 0.823 122.042 121.223 -0.007 0.000 2.514 321 L HA -0.042 4.297 4.340 -0.002 0.000 0.280 321 L C 1.978 178.839 176.870 -0.015 0.000 1.223 321 L CA 0.244 55.078 54.840 -0.009 0.000 0.864 321 L CB -0.186 41.866 42.059 -0.012 0.000 1.118 321 L HN 0.500 nan 8.230 nan 0.000 0.494 322 S N 3.298 118.990 115.700 -0.015 0.000 2.555 322 S HA 0.062 4.531 4.470 -0.002 0.000 0.230 322 S C 0.364 174.950 174.600 -0.023 0.000 0.978 322 S CA -0.090 58.101 58.200 -0.015 0.000 0.934 322 S CB -0.192 63.001 63.200 -0.011 0.000 0.766 322 S HN 0.507 nan 8.310 nan 0.000 0.533 323 I N -1.855 118.695 120.570 -0.034 0.000 2.802 323 I HA 0.644 4.813 4.170 -0.002 0.000 0.298 323 I C -1.127 174.950 176.117 -0.066 0.000 1.176 323 I CA -1.292 59.977 61.300 -0.051 0.000 1.025 323 I CB 1.770 39.730 38.000 -0.065 0.000 1.243 323 I HN -0.126 nan 8.210 nan 0.000 0.424 324 K N 2.620 122.974 120.400 -0.076 0.000 2.090 324 K HA 0.325 4.644 4.320 -0.002 0.000 0.249 324 K C 0.614 177.131 176.600 -0.139 0.000 0.995 324 K CA -0.552 55.683 56.287 -0.086 0.000 0.914 324 K CB 1.279 33.741 32.500 -0.064 0.000 1.057 324 K HN 0.553 nan 8.250 nan 0.000 0.462 325 Q N 1.416 121.125 119.800 -0.151 0.000 2.096 325 Q HA -0.188 4.151 4.340 -0.002 0.000 0.204 325 Q C 0.975 176.827 176.000 -0.246 0.000 0.982 325 Q CA 1.829 57.492 55.803 -0.234 0.000 0.850 325 Q CB 0.094 28.707 28.738 -0.208 0.000 0.901 325 Q HN 0.567 nan 8.270 nan 0.000 0.422 326 E N -0.322 119.781 120.200 -0.161 0.000 2.409 326 E HA -0.157 4.192 4.350 -0.002 0.000 0.198 326 E C 1.146 177.621 176.600 -0.208 0.000 1.024 326 E CA 0.747 57.067 56.400 -0.133 0.000 0.861 326 E CB 0.094 29.768 29.700 -0.044 0.000 0.788 326 E HN 0.518 nan 8.360 nan 0.000 0.521 327 E N 0.070 120.123 120.200 -0.244 0.000 2.452 327 E HA 0.030 4.379 4.350 -0.002 0.000 0.197 327 E C -0.163 176.149 176.600 -0.481 0.000 1.022 327 E CA -0.104 56.138 56.400 -0.264 0.000 0.890 327 E CB 0.858 30.492 29.700 -0.111 0.000 0.918 327 E HN -0.054 nan 8.360 nan 0.000 0.496 328 V N 3.131 122.733 119.914 -0.518 0.000 2.455 328 V HA 0.068 4.187 4.120 -0.002 0.000 0.273 328 V C -0.272 175.471 176.094 -0.584 0.000 1.045 328 V CA -0.021 62.019 62.300 -0.433 0.000 0.976 328 V CB 0.317 31.931 31.823 -0.348 0.000 0.993 328 V HN 0.223 nan 8.190 nan 0.000 0.475 329 H N 3.091 122.131 119.070 -0.049 0.000 2.689 329 H HA 0.361 4.916 4.556 -0.002 0.000 0.346 329 H C -0.613 174.712 175.328 -0.006 0.000 1.037 329 H CA -0.692 55.342 56.048 -0.023 0.000 1.234 329 H CB 2.064 31.820 29.762 -0.011 0.000 1.572 329 H HN 0.376 nan 8.280 nan 0.000 0.524 330 V N 4.302 124.285 119.914 0.115 0.000 2.479 330 V HA 0.093 4.212 4.120 -0.002 0.000 0.281 330 V C 0.772 176.928 176.094 0.103 0.000 1.031 330 V CA 0.297 62.648 62.300 0.084 0.000 1.038 330 V CB 0.191 32.051 31.823 0.062 0.000 0.981 330 V HN 0.587 nan 8.190 nan 0.000 0.478 331 R N 3.930 124.502 120.500 0.119 0.000 2.532 331 R HA 0.622 4.961 4.340 -0.002 0.000 0.297 331 R C 0.355 176.792 176.300 0.227 0.000 0.984 331 R CA 0.505 56.692 56.100 0.145 0.000 0.884 331 R CB 1.654 32.039 30.300 0.142 0.000 1.182 331 R HN 1.006 nan 8.270 nan 0.000 0.442 332 G N 2.130 111.012 108.800 0.136 0.000 2.598 332 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.244 332 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.244 332 G C -1.227 173.669 174.900 -0.006 0.000 1.302 332 G CA 0.180 45.275 45.100 -0.008 0.000 0.903 332 G HN 0.848 nan 8.290 nan 0.000 0.575 333 H N -0.816 118.058 119.070 -0.326 0.000 2.974 333 H HA 0.696 5.251 4.556 -0.002 0.000 0.366 333 H C -0.070 175.162 175.328 -0.160 0.000 1.155 333 H CA 0.393 56.337 56.048 -0.172 0.000 1.186 333 H CB 1.618 31.276 29.762 -0.174 0.000 1.799 333 H HN 1.414 nan 8.280 nan 0.000 0.541 334 A N 3.438 126.206 122.820 -0.086 0.000 2.414 334 A HA 0.680 4.999 4.320 -0.002 0.000 0.306 334 A C -1.453 176.187 177.584 0.093 0.000 1.054 334 A CA -0.590 51.492 52.037 0.074 0.000 0.724 334 A CB 1.430 20.506 19.000 0.127 0.000 1.267 334 A HN 0.422 nan 8.150 nan 0.000 0.418 335 V N 1.456 121.457 119.914 0.146 0.000 2.604 335 V HA 0.554 4.672 4.120 -0.002 0.000 0.305 335 V C -0.169 175.994 176.094 0.115 0.000 1.043 335 V CA -0.512 61.886 62.300 0.163 0.000 0.888 335 V CB 1.714 33.675 31.823 0.231 0.000 0.995 335 V HN 0.987 nan 8.190 nan 0.000 0.429 336 E N 2.833 123.087 120.200 0.091 0.000 2.187 336 E HA 0.507 4.856 4.350 -0.002 0.000 0.268 336 E C -1.579 175.057 176.600 0.060 0.000 0.896 336 E CA -0.447 55.991 56.400 0.063 0.000 0.766 336 E CB 1.656 31.368 29.700 0.021 0.000 1.142 336 E HN 0.733 nan 8.360 nan 0.000 0.408 337 C N 4.815 124.157 119.300 0.070 0.000 2.298 337 C HA 0.452 4.911 4.460 -0.002 0.000 0.323 337 C C 0.066 175.100 174.990 0.072 0.000 1.284 337 C CA -0.717 58.337 59.018 0.060 0.000 1.577 337 C CB 0.123 27.905 27.740 0.071 0.000 2.249 337 C HN 0.737 nan 8.230 nan 0.000 0.497 338 R N 3.177 123.706 120.500 0.048 0.000 2.389 338 R HA 0.402 4.741 4.340 -0.002 0.000 0.295 338 R C -0.449 175.903 176.300 0.086 0.000 1.075 338 R CA -0.109 56.020 56.100 0.049 0.000 1.005 338 R CB 0.433 30.748 30.300 0.024 0.000 0.987 338 R HN 0.532 nan 8.270 nan 0.000 0.452 339 I N 3.235 123.874 120.570 0.115 0.000 2.330 339 I HA 0.225 4.394 4.170 -0.002 0.000 0.289 339 I C -0.178 176.015 176.117 0.126 0.000 1.001 339 I CA -0.624 60.771 61.300 0.158 0.000 1.193 339 I CB 1.014 39.186 38.000 0.286 0.000 1.345 339 I HN 0.591 nan 8.210 nan 0.000 0.461 340 N N 3.696 122.465 118.700 0.115 0.000 2.321 340 N HA 0.612 5.351 4.740 -0.002 0.000 0.299 340 N C -0.343 175.227 175.510 0.099 0.000 1.048 340 N CA -0.638 52.474 53.050 0.103 0.000 0.836 340 N CB 2.203 40.749 38.487 0.098 0.000 1.269 340 N HN 0.708 nan 8.380 nan 0.000 0.486 341 A N 2.251 125.127 122.820 0.093 0.000 2.539 341 A HA 0.263 4.581 4.320 -0.002 0.000 0.306 341 A C -0.227 177.391 177.584 0.058 0.000 1.392 341 A CA 0.024 52.104 52.037 0.072 0.000 1.060 341 A CB -0.562 18.480 19.000 0.069 0.000 1.134 341 A HN 0.805 nan 8.150 nan 0.000 0.542 342 E N 1.948 122.177 120.200 0.048 0.000 2.392 342 E HA 0.295 4.644 4.350 -0.002 0.000 0.279 342 E C -1.674 174.921 176.600 -0.008 0.000 0.964 342 E CA -0.937 55.486 56.400 0.039 0.000 0.777 342 E CB 1.111 30.865 29.700 0.089 0.000 1.249 342 E HN 0.334 nan 8.360 nan 0.000 0.449 343 D N 2.942 123.315 120.400 -0.044 0.000 2.351 343 D HA 0.089 4.728 4.640 -0.002 0.000 0.251 343 D C -1.305 174.852 176.300 -0.239 0.000 1.137 343 D CA -1.987 51.950 54.000 -0.105 0.000 0.879 343 D CB 1.486 42.230 40.800 -0.093 0.000 1.181 343 D HN 0.263 nan 8.370 nan 0.000 0.448 344 P HA -0.074 nan 4.420 nan 0.000 0.223 344 P C 0.339 177.257 177.300 -0.636 0.000 1.151 344 P CA 1.031 63.895 63.100 -0.394 0.000 0.787 344 P CB 0.459 32.039 31.700 -0.201 0.000 0.788 345 N N -0.853 117.590 118.700 -0.429 0.000 2.439 345 N HA -0.039 4.700 4.740 -0.002 0.000 0.176 345 N C 1.656 176.973 175.510 -0.321 0.000 1.029 345 N CA 1.270 54.117 53.050 -0.339 0.000 0.886 345 N CB -0.212 38.173 38.487 -0.170 0.000 1.057 345 N HN 0.181 nan 8.380 nan 0.000 0.437 346 T N -2.667 111.729 114.554 -0.263 0.000 3.037 346 T HA 0.127 4.476 4.350 -0.002 0.000 0.252 346 T C 0.401 175.121 174.700 0.033 0.000 1.073 346 T CA -0.131 61.916 62.100 -0.089 0.000 1.091 346 T CB -0.322 68.523 68.868 -0.038 0.000 0.935 346 T HN 0.151 nan 8.240 nan 0.000 0.488 347 F N 0.341 120.286 119.950 -0.009 0.000 3.069 347 F HA -0.156 4.369 4.527 -0.004 0.000 0.285 347 F C 0.288 176.083 175.800 -0.008 0.000 0.827 347 F CA -0.165 57.829 58.000 -0.009 0.000 1.108 347 F CB -2.391 36.600 39.000 -0.015 0.000 1.252 347 F HN 0.275 nan 8.300 nan 0.000 0.483 348 L N 0.959 122.236 121.223 0.090 0.000 2.399 348 L HA 0.418 4.757 4.340 -0.002 0.000 0.266 348 L C -1.713 175.181 176.870 0.041 0.000 1.114 348 L CA -1.966 52.909 54.840 0.058 0.000 0.804 348 L CB 0.545 42.618 42.059 0.024 0.000 1.146 348 L HN -0.340 nan 8.230 nan 0.000 0.451 349 P HA -0.048 nan 4.420 nan 0.000 0.266 349 P C -0.653 176.649 177.300 0.004 0.000 1.195 349 P CA 0.152 63.268 63.100 0.027 0.000 0.768 349 P CB 0.645 32.357 31.700 0.020 0.000 0.838 350 S N 3.279 118.983 115.700 0.006 0.000 2.060 350 S HA 0.361 4.830 4.470 -0.002 0.000 0.156 350 S C -2.361 172.232 174.600 -0.012 0.000 1.690 350 S CA -1.702 56.492 58.200 -0.009 0.000 1.238 350 S CB -0.346 62.850 63.200 -0.007 0.000 1.150 350 S HN 0.223 nan 8.310 nan 0.000 0.437 351 P HA 0.658 nan 4.420 nan 0.000 0.274 351 P C 0.406 177.672 177.300 -0.058 0.000 1.256 351 P CA 0.181 63.253 63.100 -0.047 0.000 0.795 351 P CB 0.839 32.486 31.700 -0.088 0.000 1.038 352 G N -0.792 107.963 108.800 -0.076 0.000 2.359 352 G HA2 0.132 4.091 3.960 -0.002 0.000 0.293 352 G HA3 0.132 4.091 3.960 -0.002 0.000 0.293 352 G C -1.745 173.095 174.900 -0.099 0.000 1.300 352 G CA -0.805 44.249 45.100 -0.077 0.000 0.888 352 G HN 0.635 nan 8.290 nan 0.000 0.541 353 K N 0.270 120.622 120.400 -0.081 0.000 2.227 353 K HA 0.580 4.899 4.320 -0.002 0.000 0.280 353 K C 0.191 176.765 176.600 -0.043 0.000 1.041 353 K CA -0.625 55.609 56.287 -0.088 0.000 0.905 353 K CB 0.522 32.985 32.500 -0.062 0.000 1.068 353 K HN 0.367 nan 8.250 nan 0.000 0.470 354 I N 4.579 125.125 120.570 -0.041 0.000 2.452 354 I HA -0.041 4.128 4.170 -0.002 0.000 0.287 354 I C 1.557 177.702 176.117 0.047 0.000 1.079 354 I CA -0.009 61.303 61.300 0.019 0.000 1.387 354 I CB 1.319 39.336 38.000 0.027 0.000 1.404 354 I HN 0.842 nan 8.210 nan 0.000 0.522 355 T N 2.922 117.514 114.554 0.064 0.000 3.033 355 T HA 0.122 4.471 4.350 -0.002 0.000 0.248 355 T C 0.867 175.624 174.700 0.096 0.000 1.040 355 T CA 0.012 62.152 62.100 0.067 0.000 1.133 355 T CB 0.263 69.158 68.868 0.045 0.000 0.895 355 T HN 0.523 nan 8.240 nan 0.000 0.465 356 R N -0.233 120.335 120.500 0.114 0.000 2.628 356 R HA 0.650 4.989 4.340 -0.002 0.000 0.288 356 R C -2.218 174.217 176.300 0.225 0.000 0.980 356 R CA -1.097 55.084 56.100 0.134 0.000 0.891 356 R CB 1.725 32.069 30.300 0.074 0.000 1.188 356 R HN 0.330 nan 8.270 nan 0.000 0.450 357 F N 3.016 123.011 119.950 0.076 0.000 2.561 357 F HA 0.420 4.946 4.527 -0.002 0.000 0.313 357 F C -1.526 174.338 175.800 0.107 0.000 1.126 357 F CA -0.631 57.413 58.000 0.074 0.000 0.918 357 F CB 1.733 40.786 39.000 0.089 0.000 1.199 357 F HN 0.702 nan 8.300 nan 0.000 0.444 358 H N 4.034 122.449 119.070 -1.092 0.000 2.877 358 H HA 0.717 5.271 4.556 -0.002 0.000 0.347 358 H C -1.457 173.116 175.328 -1.257 0.000 1.042 358 H CA -0.324 55.134 56.048 -0.983 0.000 1.276 358 H CB 1.760 31.252 29.762 -0.449 0.000 1.681 358 H HN 0.882 nan 8.280 nan 0.000 0.521 359 A N 6.020 127.912 122.820 -1.546 0.000 2.310 359 A HA 0.539 4.858 4.320 -0.002 0.000 0.299 359 A C -2.393 174.693 177.584 -0.830 0.000 1.147 359 A CA -1.529 49.798 52.037 -1.183 0.000 0.818 359 A CB 0.140 18.650 19.000 -0.818 0.000 1.096 359 A HN 0.620 nan 8.150 nan 0.000 0.495 360 P HA 0.476 nan 4.420 nan 0.000 0.274 360 P C 0.167 177.376 177.300 -0.151 0.000 1.246 360 P CA 0.132 63.073 63.100 -0.265 0.000 0.795 360 P CB 1.369 32.967 31.700 -0.171 0.000 1.006 361 G N -1.847 106.921 108.800 -0.054 0.000 2.921 361 G HA2 0.709 4.668 3.960 -0.002 0.000 0.291 361 G HA3 0.709 4.668 3.960 -0.002 0.000 0.291 361 G C -0.493 174.440 174.900 0.054 0.000 1.370 361 G CA -0.435 44.669 45.100 0.008 0.000 0.847 361 G HN 0.822 nan 8.290 nan 0.000 0.532 362 G N -1.814 107.038 108.800 0.086 0.000 2.498 362 G HA2 0.355 4.314 3.960 -0.002 0.000 0.651 362 G HA3 0.355 4.314 3.960 -0.002 0.000 0.651 362 G C -0.702 174.329 174.900 0.218 0.000 1.284 362 G CA -0.292 44.886 45.100 0.131 0.000 0.950 362 G HN 1.475 nan 8.290 nan 0.000 0.511 363 F N 2.231 122.212 119.950 0.052 0.000 2.543 363 F HA 0.468 4.994 4.527 -0.002 0.000 0.375 363 F C 1.634 177.492 175.800 0.096 0.000 1.075 363 F CA 0.721 58.762 58.000 0.068 0.000 1.225 363 F CB 0.551 39.589 39.000 0.063 0.000 1.099 363 F HN 2.199 nan 8.300 nan 0.000 0.561 364 G N 3.766 112.593 108.800 0.045 0.000 2.159 364 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.256 364 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.256 364 G C -0.546 174.402 174.900 0.079 0.000 0.977 364 G CA 0.117 45.200 45.100 -0.029 0.000 0.652 364 G HN 0.766 nan 8.290 nan 0.000 0.531 365 V N 0.960 120.939 119.914 0.109 0.000 2.370 365 V HA 0.713 4.832 4.120 -0.002 0.000 0.283 365 V C 0.484 176.659 176.094 0.135 0.000 1.023 365 V CA -0.598 61.772 62.300 0.117 0.000 0.857 365 V CB 1.644 33.529 31.823 0.104 0.000 0.985 365 V HN 0.461 nan 8.190 nan 0.000 0.443 366 R N 5.066 125.657 120.500 0.151 0.000 2.502 366 R HA 0.337 4.676 4.340 -0.002 0.000 0.300 366 R C -1.577 174.868 176.300 0.242 0.000 0.984 366 R CA -0.588 55.607 56.100 0.158 0.000 0.882 366 R CB 1.524 31.881 30.300 0.094 0.000 1.180 366 R HN 0.846 nan 8.270 nan 0.000 0.444 367 W N 6.606 127.930 121.300 0.041 0.000 2.361 367 W HA 0.340 4.999 4.660 -0.003 0.000 0.314 367 W C -1.286 175.265 176.519 0.054 0.000 1.041 367 W CA -0.609 56.768 57.345 0.054 0.000 1.241 367 W CB 1.696 31.196 29.460 0.067 0.000 1.279 367 W HN 0.528 nan 8.180 nan 0.000 0.436 368 E N 4.828 124.721 120.200 -0.513 0.000 2.121 368 E HA 0.268 4.616 4.350 -0.002 0.000 0.255 368 E C -0.972 175.156 176.600 -0.787 0.000 0.906 368 E CA -0.120 55.989 56.400 -0.485 0.000 0.745 368 E CB 1.773 31.319 29.700 -0.257 0.000 1.155 368 E HN 0.329 nan 8.360 nan 0.000 0.424 369 S N 1.421 116.669 115.700 -0.752 0.000 2.543 369 S HA 0.168 4.637 4.470 -0.002 0.000 0.274 369 S C 0.269 174.728 174.600 -0.235 0.000 1.149 369 S CA -0.659 57.198 58.200 -0.572 0.000 0.866 369 S CB 0.597 63.236 63.200 -0.934 0.000 1.111 369 S HN 0.608 nan 8.310 nan 0.000 0.457 370 H N 3.241 122.163 119.070 -0.246 0.000 2.551 370 H HA 0.282 4.837 4.556 -0.002 0.000 0.266 370 H C 1.027 176.190 175.328 -0.275 0.000 0.964 370 H CA 0.209 56.138 56.048 -0.199 0.000 1.180 370 H CB -0.667 28.970 29.762 -0.208 0.000 1.408 370 H HN 0.661 nan 8.280 nan 0.000 0.563 371 I N -0.214 119.897 120.570 -0.764 0.000 2.779 371 I HA 0.362 4.531 4.170 -0.002 0.000 0.285 371 I C -0.615 175.175 176.117 -0.545 0.000 1.134 371 I CA -0.943 59.863 61.300 -0.822 0.000 1.398 371 I CB 0.682 38.266 38.000 -0.694 0.000 1.404 371 I HN 0.045 nan 8.210 nan 0.000 0.587 372 Y N 2.748 122.798 120.300 -0.416 0.000 2.670 372 Y HA 0.755 5.304 4.550 -0.001 0.000 0.334 372 Y C -0.501 175.420 175.900 0.035 0.000 1.185 372 Y CA -1.578 56.416 58.100 -0.177 0.000 1.053 372 Y CB 0.493 38.938 38.460 -0.026 0.000 1.298 372 Y HN 0.814 nan 8.280 nan 0.000 0.459 373 A N 1.081 124.125 122.820 0.374 0.000 2.524 373 A HA 0.449 4.768 4.320 -0.002 0.000 0.250 373 A C 1.372 179.115 177.584 0.264 0.000 1.078 373 A CA 0.919 53.132 52.037 0.293 0.000 0.761 373 A CB -1.359 17.816 19.000 0.291 0.000 1.012 373 A HN 2.251 nan 8.150 nan 0.000 0.500 374 G N 0.790 109.671 108.800 0.136 0.000 2.175 374 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.244 374 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.244 374 G C 0.124 175.031 174.900 0.012 0.000 0.982 374 G CA 0.443 45.607 45.100 0.107 0.000 0.641 374 G HN 1.566 nan 8.290 nan 0.000 0.527 375 Y N 2.582 122.671 120.300 -0.352 0.000 2.359 375 Y HA 0.553 5.102 4.550 -0.001 0.000 0.330 375 Y C 0.497 176.248 175.900 -0.248 0.000 1.143 375 Y CA 0.518 58.286 58.100 -0.555 0.000 1.318 375 Y CB 1.008 38.797 38.460 -1.117 0.000 1.234 375 Y HN 0.065 nan 8.280 nan 0.000 0.522 376 T N 6.721 120.739 114.554 -0.894 0.000 2.744 376 T HA 0.318 4.667 4.350 -0.002 0.000 0.291 376 T C -0.687 173.414 174.700 -0.998 0.000 0.957 376 T CA -0.596 61.091 62.100 -0.689 0.000 1.002 376 T CB 0.441 69.100 68.868 -0.348 0.000 0.919 376 T HN 0.469 nan 8.240 nan 0.000 0.468 377 V N 7.854 127.468 119.914 -0.500 0.000 2.439 377 V HA 0.198 4.317 4.120 -0.002 0.000 0.271 377 V C -1.889 174.143 176.094 -0.102 0.000 1.040 377 V CA -1.610 60.583 62.300 -0.179 0.000 1.002 377 V CB 0.135 31.960 31.823 0.005 0.000 1.000 377 V HN 0.700 nan 8.190 nan 0.000 0.477 378 P HA 0.241 nan 4.420 nan 0.000 0.274 378 P C -1.993 175.216 177.300 -0.151 0.000 1.237 378 P CA -1.694 61.399 63.100 -0.013 0.000 0.793 378 P CB 0.212 32.071 31.700 0.264 0.000 0.977 379 P HA -0.032 nan 4.420 nan 0.000 0.241 379 P C 0.480 177.478 177.300 -0.505 0.000 1.191 379 P CA 1.119 63.932 63.100 -0.480 0.000 0.771 379 P CB -0.037 31.307 31.700 -0.594 0.000 0.929 380 Y N -1.550 118.534 120.300 -0.359 0.000 2.523 380 Y HA 0.097 4.646 4.550 -0.002 0.000 0.279 380 Y C 1.054 176.593 175.900 -0.601 0.000 1.139 380 Y CA 0.044 57.776 58.100 -0.613 0.000 1.296 380 Y CB -0.192 37.677 38.460 -0.984 0.000 1.045 380 Y HN -0.074 nan 8.280 nan 0.000 0.538 381 Y N -1.324 119.114 120.300 0.231 0.000 2.773 381 Y HA 0.323 4.874 4.550 0.001 0.000 0.323 381 Y C 0.045 176.020 175.900 0.126 0.000 1.183 381 Y CA -2.010 56.219 58.100 0.215 0.000 1.144 381 Y CB 0.397 39.008 38.460 0.251 0.000 1.340 381 Y HN -0.293 nan 8.280 nan 0.000 0.531 382 D N -0.004 120.561 120.400 0.274 0.000 2.368 382 D HA 0.038 4.676 4.640 -0.002 0.000 0.240 382 D C 0.978 177.370 176.300 0.153 0.000 1.169 382 D CA 0.425 54.516 54.000 0.151 0.000 0.906 382 D CB 1.168 42.023 40.800 0.092 0.000 1.187 382 D HN 0.601 nan 8.370 nan 0.000 0.435 383 S N 0.797 116.563 115.700 0.111 0.000 2.489 383 S HA -0.061 4.408 4.470 -0.002 0.000 0.228 383 S C 1.075 175.744 174.600 0.115 0.000 0.995 383 S CA -0.028 58.235 58.200 0.106 0.000 0.934 383 S CB -0.007 63.243 63.200 0.083 0.000 0.771 383 S HN 0.505 nan 8.310 nan 0.000 0.522 384 M N 2.925 122.591 119.600 0.110 0.000 2.251 384 M HA 0.259 4.738 4.480 -0.002 0.000 0.346 384 M C 0.600 176.987 176.300 0.145 0.000 1.499 384 M CA -0.004 55.359 55.300 0.105 0.000 1.128 384 M CB 0.432 33.077 32.600 0.075 0.000 1.809 384 M HN 0.513 nan 8.290 nan 0.000 0.464 385 I N 1.486 122.134 120.570 0.129 0.000 4.139 385 I HA 0.565 4.734 4.170 -0.002 0.000 0.335 385 I C 0.505 176.620 176.117 -0.003 0.000 1.327 385 I CA -0.237 61.140 61.300 0.129 0.000 1.112 385 I CB 0.407 38.452 38.000 0.075 0.000 1.058 385 I HN 0.641 nan 8.210 nan 0.000 0.396 386 G N 1.260 110.043 108.800 -0.029 0.000 2.523 386 G HA2 0.523 4.482 3.960 -0.002 0.000 0.291 386 G HA3 0.523 4.482 3.960 -0.002 0.000 0.291 386 G C -1.939 172.844 174.900 -0.195 0.000 1.450 386 G CA -0.867 44.062 45.100 -0.285 0.000 0.790 386 G HN 0.082 nan 8.290 nan 0.000 0.496 387 K N 0.012 120.192 120.400 -0.367 0.000 2.507 387 K HA 0.529 4.848 4.320 -0.002 0.000 0.251 387 K C -1.623 174.959 176.600 -0.030 0.000 0.943 387 K CA -0.839 55.373 56.287 -0.125 0.000 0.794 387 K CB 2.912 35.344 32.500 -0.114 0.000 1.188 387 K HN 0.315 nan 8.250 nan 0.000 0.428 388 L N 4.483 125.831 121.223 0.208 0.000 2.280 388 L HA 0.506 4.845 4.340 -0.002 0.000 0.287 388 L C -1.444 175.530 176.870 0.174 0.000 1.023 388 L CA -0.497 54.543 54.840 0.332 0.000 0.819 388 L CB 0.786 43.079 42.059 0.390 0.000 1.212 388 L HN 0.536 nan 8.230 nan 0.000 0.420 389 I N 4.971 125.631 120.570 0.150 0.000 2.389 389 I HA 0.427 4.596 4.170 -0.002 0.000 0.288 389 I C -0.724 175.466 176.117 0.122 0.000 0.999 389 I CA -0.068 61.294 61.300 0.104 0.000 1.129 389 I CB 1.583 39.616 38.000 0.055 0.000 1.288 389 I HN 0.496 nan 8.210 nan 0.000 0.444 390 C N 5.280 124.651 119.300 0.119 0.000 2.417 390 C HA 0.532 4.991 4.460 -0.002 0.000 0.324 390 C C -0.515 174.551 174.990 0.128 0.000 1.240 390 C CA -0.854 58.232 59.018 0.113 0.000 1.632 390 C CB 0.879 28.672 27.740 0.088 0.000 2.241 390 C HN 0.683 nan 8.230 nan 0.000 0.499 391 Y N 1.593 121.882 120.300 -0.018 0.000 2.409 391 Y HA 0.748 5.297 4.550 -0.002 0.000 0.339 391 Y C 0.179 176.023 175.900 -0.093 0.000 1.033 391 Y CA 0.079 58.154 58.100 -0.041 0.000 1.094 391 Y CB 1.398 39.819 38.460 -0.066 0.000 1.210 391 Y HN 0.828 nan 8.280 nan 0.000 0.456 392 G N 3.478 111.741 108.800 -0.895 0.000 2.694 392 G HA2 0.235 4.194 3.960 -0.002 0.000 0.290 392 G HA3 0.235 4.194 3.960 -0.002 0.000 0.290 392 G C -0.357 174.009 174.900 -0.891 0.000 1.386 392 G CA -0.640 44.030 45.100 -0.717 0.000 0.872 392 G HN 0.650 nan 8.290 nan 0.000 0.475 393 E N -0.607 119.342 120.200 -0.419 0.000 2.265 393 E HA -0.095 4.254 4.350 -0.002 0.000 0.196 393 E C 0.440 176.934 176.600 -0.177 0.000 0.996 393 E CA 1.210 57.478 56.400 -0.221 0.000 0.832 393 E CB -0.250 29.405 29.700 -0.074 0.000 0.756 393 E HN 0.532 nan 8.360 nan 0.000 0.491 394 N N -1.082 117.499 118.700 -0.197 0.000 2.853 394 N HA 0.164 4.903 4.740 -0.002 0.000 0.258 394 N C 0.223 175.601 175.510 -0.221 0.000 1.444 394 N CA -0.772 52.182 53.050 -0.160 0.000 0.837 394 N CB 1.052 39.459 38.487 -0.133 0.000 1.489 394 N HN -0.167 nan 8.380 nan 0.000 0.529 395 R N -0.616 119.665 120.500 -0.365 0.000 2.091 395 R HA -0.126 4.212 4.340 -0.002 0.000 0.238 395 R C 0.172 176.269 176.300 -0.338 0.000 1.136 395 R CA 1.979 57.698 56.100 -0.635 0.000 0.959 395 R CB -0.432 29.300 30.300 -0.946 0.000 0.856 395 R HN 0.625 nan 8.270 nan 0.000 0.437 396 D N -0.327 119.923 120.400 -0.251 0.000 2.144 396 D HA -0.123 4.516 4.640 -0.002 0.000 0.199 396 D C 1.879 178.110 176.300 -0.114 0.000 0.984 396 D CA 1.143 55.044 54.000 -0.164 0.000 0.834 396 D CB -0.055 40.666 40.800 -0.131 0.000 0.955 396 D HN 0.110 nan 8.370 nan 0.000 0.465 397 V N 1.164 121.003 119.914 -0.125 0.000 2.379 397 V HA -0.174 3.944 4.120 -0.002 0.000 0.245 397 V C 2.498 178.535 176.094 -0.094 0.000 1.044 397 V CA 1.574 63.813 62.300 -0.102 0.000 1.036 397 V CB -0.738 31.011 31.823 -0.123 0.000 0.664 397 V HN 0.167 nan 8.190 nan 0.000 0.453 398 A N 0.156 122.905 122.820 -0.118 0.000 1.883 398 A HA -0.198 4.121 4.320 -0.002 0.000 0.217 398 A C 2.184 179.775 177.584 0.012 0.000 1.186 398 A CA 2.047 54.050 52.037 -0.057 0.000 0.624 398 A CB -0.557 18.435 19.000 -0.013 0.000 0.822 398 A HN 0.505 nan 8.150 nan 0.000 0.444 399 I N -0.382 120.193 120.570 0.008 0.000 2.252 399 I HA -0.256 3.913 4.170 -0.002 0.000 0.245 399 I C 2.981 179.135 176.117 0.061 0.000 1.102 399 I CA 0.937 62.285 61.300 0.080 0.000 1.385 399 I CB -0.357 37.686 38.000 0.072 0.000 1.064 399 I HN 0.363 nan 8.210 nan 0.000 0.414 400 A N 0.964 123.795 122.820 0.019 0.000 1.883 400 A HA -0.236 4.083 4.320 -0.002 0.000 0.217 400 A C 2.404 180.004 177.584 0.027 0.000 1.186 400 A CA 1.695 53.744 52.037 0.019 0.000 0.624 400 A CB -0.635 18.365 19.000 -0.000 0.000 0.822 400 A HN 0.306 nan 8.150 nan 0.000 0.444 401 R N -1.917 118.595 120.500 0.020 0.000 2.096 401 R HA -0.141 4.198 4.340 -0.002 0.000 0.235 401 R C 2.218 178.545 176.300 0.045 0.000 1.127 401 R CA 1.691 57.808 56.100 0.029 0.000 0.968 401 R CB -0.367 29.943 30.300 0.016 0.000 0.861 401 R HN 0.574 nan 8.270 nan 0.000 0.440 402 M N 1.360 120.995 119.600 0.058 0.000 2.086 402 M HA -0.157 4.322 4.480 -0.002 0.000 0.261 402 M C 1.618 177.953 176.300 0.058 0.000 1.067 402 M CA 1.806 57.149 55.300 0.072 0.000 1.116 402 M CB -0.023 32.635 32.600 0.096 0.000 1.348 402 M HN -0.113 nan 8.290 nan 0.000 0.407 403 K N -0.137 120.297 120.400 0.056 0.000 2.020 403 K HA -0.188 4.131 4.320 -0.002 0.000 0.212 403 K C 1.803 178.421 176.600 0.031 0.000 1.050 403 K CA 2.204 58.517 56.287 0.044 0.000 0.929 403 K CB -0.585 31.942 32.500 0.046 0.000 0.714 403 K HN 0.585 nan 8.250 nan 0.000 0.443 404 N N 0.392 119.110 118.700 0.029 0.000 2.104 404 N HA -0.178 4.561 4.740 -0.002 0.000 0.190 404 N C 1.900 177.418 175.510 0.013 0.000 1.024 404 N CA 0.916 53.979 53.050 0.022 0.000 0.853 404 N CB -0.155 38.348 38.487 0.026 0.000 1.008 404 N HN 0.203 nan 8.380 nan 0.000 0.424 405 A N 1.241 124.073 122.820 0.019 0.000 1.930 405 A HA -0.035 4.284 4.320 -0.002 0.000 0.217 405 A C 2.155 179.727 177.584 -0.020 0.000 1.175 405 A CA 0.878 52.916 52.037 0.002 0.000 0.627 405 A CB -0.623 18.394 19.000 0.029 0.000 0.815 405 A HN 0.158 nan 8.150 nan 0.000 0.443 406 L N -0.563 120.663 121.223 0.005 0.000 2.131 406 L HA -0.211 4.128 4.340 -0.002 0.000 0.210 406 L C 2.736 179.597 176.870 -0.015 0.000 1.092 406 L CA 1.027 55.867 54.840 0.001 0.000 0.759 406 L CB -0.396 41.678 42.059 0.024 0.000 0.903 406 L HN 0.393 nan 8.230 nan 0.000 0.435 407 Q N -0.121 119.674 119.800 -0.009 0.000 2.230 407 Q HA -0.173 4.166 4.340 -0.002 0.000 0.202 407 Q C 1.917 177.901 176.000 -0.027 0.000 0.963 407 Q CA 1.170 56.965 55.803 -0.012 0.000 0.866 407 Q CB -0.018 28.718 28.738 -0.003 0.000 0.931 407 Q HN 0.614 nan 8.270 nan 0.000 0.452 408 E N 0.224 120.403 120.200 -0.035 0.000 2.216 408 E HA -0.051 4.298 4.350 -0.002 0.000 0.192 408 E C 0.248 176.806 176.600 -0.071 0.000 0.988 408 E CA -0.247 56.133 56.400 -0.034 0.000 0.834 408 E CB 0.158 29.843 29.700 -0.025 0.000 0.772 408 E HN 0.039 nan 8.360 nan 0.000 0.479 409 L N 2.059 123.200 121.223 -0.136 0.000 2.477 409 L HA 0.113 4.452 4.340 -0.002 0.000 0.272 409 L C -0.591 176.196 176.870 -0.138 0.000 1.157 409 L CA 0.714 55.414 54.840 -0.233 0.000 0.889 409 L CB 0.210 42.126 42.059 -0.239 0.000 1.158 409 L HN -0.068 nan 8.230 nan 0.000 0.473 410 I N 6.975 127.443 120.570 -0.170 0.000 2.406 410 I HA 0.371 4.540 4.170 -0.002 0.000 0.290 410 I C -0.575 175.563 176.117 0.034 0.000 0.999 410 I CA -0.344 60.918 61.300 -0.064 0.000 1.124 410 I CB 1.349 39.315 38.000 -0.057 0.000 1.289 410 I HN 0.497 nan 8.210 nan 0.000 0.441 411 I N 5.358 125.994 120.570 0.111 0.000 2.583 411 I HA 0.268 4.437 4.170 -0.002 0.000 0.276 411 I C -1.155 175.034 176.117 0.119 0.000 1.089 411 I CA -0.507 60.916 61.300 0.205 0.000 1.103 411 I CB 1.096 39.231 38.000 0.226 0.000 1.209 411 I HN 0.411 nan 8.210 nan 0.000 0.484 412 D N 3.518 123.983 120.400 0.108 0.000 2.277 412 D HA 0.621 5.260 4.640 -0.002 0.000 0.250 412 D C 1.071 177.407 176.300 0.059 0.000 1.032 412 D CA 0.409 54.449 54.000 0.066 0.000 0.947 412 D CB 2.139 42.970 40.800 0.051 0.000 1.159 412 D HN 0.739 nan 8.370 nan 0.000 0.460 413 G N 0.148 108.970 108.800 0.036 0.000 2.254 413 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.225 413 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.225 413 G C 0.325 175.232 174.900 0.011 0.000 1.003 413 G CA 0.329 45.441 45.100 0.021 0.000 0.622 413 G HN 0.615 nan 8.290 nan 0.000 0.507 414 I N -2.205 118.377 120.570 0.021 0.000 2.934 414 I HA 0.796 4.965 4.170 -0.002 0.000 0.306 414 I C -0.375 175.753 176.117 0.020 0.000 1.110 414 I CA -1.593 59.716 61.300 0.014 0.000 1.019 414 I CB 1.768 39.778 38.000 0.016 0.000 1.227 414 I HN -0.085 nan 8.210 nan 0.000 0.434 415 K N 2.230 122.636 120.400 0.010 0.000 2.249 415 K HA 0.524 4.843 4.320 -0.002 0.000 0.280 415 K C -0.166 176.448 176.600 0.025 0.000 1.033 415 K CA -0.301 55.990 56.287 0.007 0.000 0.946 415 K CB 1.406 33.897 32.500 -0.015 0.000 1.005 415 K HN 0.861 nan 8.250 nan 0.000 0.469 416 T N -1.800 112.773 114.554 0.032 0.000 2.838 416 T HA 0.217 4.566 4.350 -0.002 0.000 0.292 416 T C 0.241 174.970 174.700 0.049 0.000 1.113 416 T CA -1.041 61.092 62.100 0.055 0.000 1.008 416 T CB 0.975 69.892 68.868 0.083 0.000 1.259 416 T HN 0.588 nan 8.240 nan 0.000 0.520 417 N N 0.427 119.170 118.700 0.072 0.000 2.276 417 N HA 0.066 4.805 4.740 -0.002 0.000 0.212 417 N C 1.294 176.845 175.510 0.069 0.000 1.127 417 N CA -0.224 52.871 53.050 0.075 0.000 0.834 417 N CB -0.498 38.053 38.487 0.106 0.000 1.014 417 N HN 0.380 nan 8.380 nan 0.000 0.491 418 V N 0.731 120.684 119.914 0.065 0.000 2.332 418 V HA -0.244 3.875 4.120 -0.002 0.000 0.248 418 V C 1.701 177.818 176.094 0.039 0.000 1.055 418 V CA 2.027 64.362 62.300 0.058 0.000 1.038 418 V CB -0.436 31.419 31.823 0.052 0.000 0.651 418 V HN 0.250 nan 8.190 nan 0.000 0.450 419 D N -0.234 120.185 120.400 0.031 0.000 2.117 419 D HA -0.144 4.495 4.640 -0.002 0.000 0.197 419 D C 1.954 178.270 176.300 0.027 0.000 0.987 419 D CA 1.158 55.171 54.000 0.022 0.000 0.829 419 D CB -0.364 40.443 40.800 0.012 0.000 0.961 419 D HN 0.354 nan 8.370 nan 0.000 0.460 420 L N 1.051 122.296 121.223 0.038 0.000 2.012 420 L HA -0.194 4.145 4.340 -0.002 0.000 0.210 420 L C 1.973 178.859 176.870 0.027 0.000 1.073 420 L CA 1.769 56.639 54.840 0.050 0.000 0.748 420 L CB -0.687 41.428 42.059 0.093 0.000 0.891 420 L HN -0.066 nan 8.230 nan 0.000 0.431 421 Q N -0.239 119.575 119.800 0.023 0.000 2.135 421 Q HA -0.175 4.163 4.340 -0.002 0.000 0.204 421 Q C 2.403 178.392 176.000 -0.018 0.000 0.981 421 Q CA 2.171 57.970 55.803 -0.007 0.000 0.856 421 Q CB -0.372 28.378 28.738 0.020 0.000 0.902 421 Q HN 0.635 nan 8.270 nan 0.000 0.425 422 I N 0.299 120.873 120.570 0.007 0.000 2.226 422 I HA -0.287 3.882 4.170 -0.002 0.000 0.245 422 I C 2.527 178.652 176.117 0.014 0.000 1.100 422 I CA 1.099 62.406 61.300 0.013 0.000 1.374 422 I CB -0.206 37.806 38.000 0.019 0.000 1.057 422 I HN 0.141 nan 8.210 nan 0.000 0.413 423 R N 0.547 121.056 120.500 0.016 0.000 2.096 423 R HA -0.138 4.201 4.340 -0.002 0.000 0.235 423 R C 2.308 178.620 176.300 0.020 0.000 1.127 423 R CA 1.436 57.552 56.100 0.027 0.000 0.968 423 R CB -0.355 29.965 30.300 0.032 0.000 0.861 423 R HN 0.371 nan 8.270 nan 0.000 0.440 424 I N 0.342 120.892 120.570 -0.033 0.000 2.252 424 I HA -0.274 3.895 4.170 -0.002 0.000 0.245 424 I C 2.249 178.258 176.117 -0.179 0.000 1.102 424 I CA 1.004 62.229 61.300 -0.124 0.000 1.385 424 I CB -0.194 37.659 38.000 -0.244 0.000 1.064 424 I HN 0.137 nan 8.210 nan 0.000 0.414 425 M N 0.140 119.665 119.600 -0.126 0.000 2.213 425 M HA -0.153 4.326 4.480 -0.002 0.000 0.263 425 M C 1.531 177.938 176.300 0.179 0.000 1.062 425 M CA 1.490 56.819 55.300 0.048 0.000 1.105 425 M CB -1.297 31.343 32.600 0.066 0.000 1.385 425 M HN 0.279 nan 8.290 nan 0.000 0.417 426 N N 0.644 119.409 118.700 0.108 0.000 2.398 426 N HA -0.033 4.706 4.740 -0.002 0.000 0.188 426 N C 0.177 175.767 175.510 0.133 0.000 1.122 426 N CA 0.186 53.301 53.050 0.110 0.000 0.866 426 N CB 0.104 38.633 38.487 0.071 0.000 0.970 426 N HN 0.389 nan 8.380 nan 0.000 0.462 427 D N 1.534 122.039 120.400 0.176 0.000 2.383 427 D HA -0.039 4.600 4.640 -0.002 0.000 0.252 427 D C 1.095 177.516 176.300 0.203 0.000 1.166 427 D CA 0.005 54.126 54.000 0.202 0.000 0.879 427 D CB 1.373 42.328 40.800 0.257 0.000 1.164 427 D HN 0.338 nan 8.370 nan 0.000 0.462 428 E N 3.421 123.707 120.200 0.144 0.000 2.150 428 E HA -0.196 4.153 4.350 -0.002 0.000 0.193 428 E C 0.879 177.524 176.600 0.074 0.000 0.985 428 E CA 0.655 57.114 56.400 0.098 0.000 0.814 428 E CB -0.004 29.740 29.700 0.073 0.000 0.752 428 E HN 0.359 nan 8.360 nan 0.000 0.466 429 N N 0.634 119.365 118.700 0.052 0.000 2.171 429 N HA -0.125 4.614 4.740 -0.002 0.000 0.184 429 N C 1.659 177.130 175.510 -0.064 0.000 1.021 429 N CA 1.137 54.141 53.050 -0.076 0.000 0.854 429 N CB -0.504 37.814 38.487 -0.282 0.000 0.994 429 N HN 0.246 nan 8.380 nan 0.000 0.426 430 F N 2.305 122.169 119.950 -0.144 0.000 2.126 430 F HA -0.202 4.325 4.527 -0.001 0.000 0.299 430 F C 2.402 178.184 175.800 -0.031 0.000 1.096 430 F CA 1.464 59.417 58.000 -0.078 0.000 1.255 430 F CB -0.091 38.905 39.000 -0.006 0.000 0.997 430 F HN 0.019 nan 8.300 nan 0.000 0.479 431 Q N -0.874 118.881 119.800 -0.074 0.000 2.124 431 Q HA -0.273 4.066 4.340 -0.002 0.000 0.202 431 Q C 2.262 178.149 176.000 -0.187 0.000 0.977 431 Q CA 1.618 57.318 55.803 -0.172 0.000 0.850 431 Q CB -0.560 28.175 28.738 -0.005 0.000 0.901 431 Q HN 0.600 nan 8.270 nan 0.000 0.429 432 H N -0.242 118.720 119.070 -0.179 0.000 2.326 432 H HA -0.016 4.539 4.556 -0.002 0.000 0.301 432 H C 0.667 175.873 175.328 -0.203 0.000 1.081 432 H CA 1.623 57.577 56.048 -0.157 0.000 1.334 432 H CB 0.185 29.881 29.762 -0.109 0.000 1.385 432 H HN 0.286 nan 8.280 nan 0.000 0.504 433 G N -2.090 106.618 108.800 -0.152 0.000 2.662 433 G HA2 0.105 4.064 3.960 -0.002 0.000 0.686 433 G HA3 0.105 4.064 3.960 -0.002 0.000 0.686 433 G C 0.609 175.494 174.900 -0.024 0.000 1.271 433 G CA 0.197 45.175 45.100 -0.204 0.000 0.816 433 G HN 1.030 nan 8.290 nan 0.000 0.608 434 G N -1.310 107.475 108.800 -0.025 0.000 2.143 434 G HA2 0.165 4.124 3.960 -0.002 0.000 0.248 434 G HA3 0.165 4.124 3.960 -0.002 0.000 0.248 434 G C 1.003 175.930 174.900 0.045 0.000 0.991 434 G CA 1.478 46.600 45.100 0.037 0.000 0.689 434 G HN 2.793 nan 8.290 nan 0.000 0.522 435 T N -0.686 113.868 114.554 0.001 0.000 2.900 435 T HA 0.475 4.824 4.350 -0.002 0.000 0.307 435 T C 0.732 175.477 174.700 0.075 0.000 1.065 435 T CA 0.244 62.323 62.100 -0.034 0.000 1.105 435 T CB 1.333 70.043 68.868 -0.264 0.000 0.979 435 T HN 0.948 nan 8.240 nan 0.000 0.544 436 N N 1.146 119.917 118.700 0.117 0.000 2.448 436 N HA 0.258 4.996 4.740 -0.002 0.000 0.274 436 N C 1.289 176.853 175.510 0.091 0.000 1.239 436 N CA -0.890 52.228 53.050 0.112 0.000 0.982 436 N CB 0.079 38.636 38.487 0.115 0.000 1.199 436 N HN 0.799 nan 8.380 nan 0.000 0.576 437 I N -4.056 116.484 120.570 -0.050 0.000 2.850 437 I HA -0.090 4.079 4.170 -0.002 0.000 0.266 437 I C 0.561 176.569 176.117 -0.182 0.000 1.257 437 I CA 1.131 62.347 61.300 -0.140 0.000 1.465 437 I CB -0.477 37.371 38.000 -0.252 0.000 1.091 437 I HN 0.421 nan 8.210 nan 0.000 0.467 438 H N -0.873 118.266 119.070 0.115 0.000 2.551 438 H HA 0.058 4.613 4.556 -0.002 0.000 0.271 438 H C 1.519 176.899 175.328 0.087 0.000 0.984 438 H CA 0.361 56.460 56.048 0.085 0.000 1.164 438 H CB -0.112 29.695 29.762 0.076 0.000 1.437 438 H HN 0.442 nan 8.280 nan 0.000 0.550 439 Y N 1.661 122.033 120.300 0.119 0.000 2.114 439 Y HA -0.221 4.328 4.550 -0.001 0.000 0.284 439 Y C 2.372 178.312 175.900 0.067 0.000 1.143 439 Y CA 1.106 59.264 58.100 0.095 0.000 1.135 439 Y CB -0.363 38.154 38.460 0.095 0.000 0.980 439 Y HN 0.102 nan 8.280 nan 0.000 0.499 440 L N 0.816 122.043 121.223 0.007 0.000 2.017 440 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 440 L C 2.085 178.867 176.870 -0.148 0.000 1.073 440 L CA 2.130 56.918 54.840 -0.086 0.000 0.745 440 L CB -0.924 41.138 42.059 0.004 0.000 0.894 440 L HN 0.304 nan 8.230 nan 0.000 0.432 441 E N -0.631 119.513 120.200 -0.092 0.000 2.118 441 E HA -0.245 4.104 4.350 -0.002 0.000 0.195 441 E C 2.149 178.690 176.600 -0.097 0.000 0.992 441 E CA 1.570 57.919 56.400 -0.086 0.000 0.804 441 E CB -0.056 29.623 29.700 -0.034 0.000 0.741 441 E HN 0.489 nan 8.360 nan 0.000 0.458 442 K N 0.695 121.021 120.400 -0.124 0.000 2.025 442 K HA -0.157 4.162 4.320 -0.002 0.000 0.207 442 K C 2.195 178.674 176.600 -0.201 0.000 1.049 442 K CA 1.098 57.300 56.287 -0.141 0.000 0.933 442 K CB -0.102 32.323 32.500 -0.124 0.000 0.714 442 K HN -0.038 nan 8.250 nan 0.000 0.438 443 K N 1.531 121.707 120.400 -0.373 0.000 2.032 443 K HA -0.165 4.154 4.320 -0.002 0.000 0.209 443 K C 2.042 178.562 176.600 -0.132 0.000 1.048 443 K CA 1.343 57.442 56.287 -0.313 0.000 0.927 443 K CB -0.135 32.087 32.500 -0.462 0.000 0.712 443 K HN 0.072 nan 8.250 nan 0.000 0.441 444 L N 0.638 121.800 121.223 -0.101 0.000 2.141 444 L HA -0.044 4.295 4.340 -0.002 0.000 0.209 444 L C 1.642 178.511 176.870 -0.003 0.000 1.094 444 L CA 0.688 55.519 54.840 -0.015 0.000 0.763 444 L CB -0.536 41.527 42.059 0.008 0.000 0.908 444 L HN 0.281 nan 8.230 nan 0.000 0.437 445 G N 0.000 108.781 108.800 -0.032 0.000 5.446 445 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 445 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 445 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 445 G HN 0.000 nan 8.290 nan 0.000 0.925