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 2q3e_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFEIKKICCI GAGYVGGPTC SVIAHMCPEI RVTVVDVNES RINAWNSPTL DATA SEQUENCE PIYEPGLKEV VESCRGKNLF FSTNIDDAIK EADLVFISVN TPTKTYGMGK DATA SEQUENCE GRAADLKYIE ACARRIVQNS NGYKIVTEKS TVPVRAAESI RRIFDANTKP DATA SEQUENCE NLNLQVLSNP EFLAEGTAIK DLKNPDRVLI GGDETPEGQR AVQALCAVYE DATA SEQUENCE HWVPREKILT TNTWSSELSK LAANAFLAQR ISSINSISAL CEATGADVEE DATA SEQUENCE VATAIGMDQR IGNKFLKASV GFGGSCFQKD VLNLVYLCEA LNLPEVARYW DATA SEQUENCE QQVIDMNDYQ RRRFASRIID SLFNTVTDKK IAILGFAFKK DTGDTRESSS DATA SEQUENCE IYISKYLMDE GAHLHIYDPK VPREQIVVDL SHXXXXXXDQ VSRLVTISKD DATA SEQUENCE PYEACDGAHA VVICTEWDMF KELDYERIHK KMLKPAFIFD GRRVLDGLHN DATA SEQUENCE ELQTIGFQIE TIGKKV 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 0.000 176.349 176.300 0.082 0.000 1.140 1 M CA 0.000 55.333 55.300 0.054 0.000 0.988 1 M CB 0.000 32.620 32.600 0.034 0.000 1.302 2 F N 2.038 121.971 119.950 -0.029 0.000 2.420 2 F HA 0.706 5.231 4.527 -0.003 0.000 0.352 2 F C 0.544 176.354 175.800 0.017 0.000 1.108 2 F CA -0.129 57.855 58.000 -0.027 0.000 1.162 2 F CB 0.886 39.861 39.000 -0.043 0.000 1.118 2 F HN 0.748 nan 8.300 nan 0.000 0.510 3 E N 6.815 126.609 120.200 -0.677 0.000 2.109 3 E HA 0.288 4.637 4.350 -0.003 0.000 0.278 3 E C -0.601 175.562 176.600 -0.729 0.000 0.954 3 E CA -0.558 55.549 56.400 -0.487 0.000 0.779 3 E CB 1.335 30.864 29.700 -0.285 0.000 1.093 3 E HN 0.566 nan 8.360 nan 0.000 0.401 4 I N 3.145 123.521 120.570 -0.324 0.000 2.436 4 I HA -0.040 4.128 4.170 -0.003 0.000 0.289 4 I C 1.114 177.158 176.117 -0.122 0.000 1.083 4 I CA 0.300 61.515 61.300 -0.143 0.000 1.372 4 I CB 0.570 38.590 38.000 0.034 0.000 1.408 4 I HN 0.331 nan 8.210 nan 0.000 0.516 5 K N 4.079 124.412 120.400 -0.111 0.000 2.425 5 K HA 0.265 4.583 4.320 -0.003 0.000 0.201 5 K C 0.136 176.712 176.600 -0.040 0.000 1.128 5 K CA 0.106 56.347 56.287 -0.078 0.000 1.000 5 K CB 0.557 33.004 32.500 -0.089 0.000 0.961 5 K HN 0.521 nan 8.250 nan 0.000 0.555 6 K N 0.552 120.939 120.400 -0.021 0.000 2.471 6 K HA 0.542 4.860 4.320 -0.003 0.000 0.252 6 K C -1.098 175.499 176.600 -0.005 0.000 0.938 6 K CA -0.338 55.944 56.287 -0.008 0.000 0.796 6 K CB 2.198 34.694 32.500 -0.006 0.000 1.161 6 K HN 0.013 nan 8.250 nan 0.000 0.425 7 I N 1.999 122.566 120.570 -0.004 0.000 2.474 7 I HA 0.330 4.499 4.170 -0.003 0.000 0.294 7 I C -0.505 175.619 176.117 0.012 0.000 1.005 7 I CA -1.076 60.223 61.300 -0.000 0.000 1.113 7 I CB 1.738 39.766 38.000 0.047 0.000 1.289 7 I HN 0.624 nan 8.210 nan 0.000 0.436 8 C N 6.395 125.700 119.300 0.009 0.000 2.351 8 C HA 0.667 5.125 4.460 -0.003 0.000 0.326 8 C C -0.181 174.861 174.990 0.087 0.000 1.272 8 C CA -0.558 58.474 59.018 0.023 0.000 1.650 8 C CB 0.503 28.245 27.740 0.004 0.000 2.257 8 C HN 0.960 nan 8.230 nan 0.000 0.505 9 C N 8.088 127.441 119.300 0.088 0.000 2.322 9 C HA 0.626 5.084 4.460 -0.003 0.000 0.324 9 C C -0.252 174.784 174.990 0.076 0.000 1.249 9 C CA -0.677 58.426 59.018 0.141 0.000 1.453 9 C CB -0.763 27.037 27.740 0.100 0.000 2.145 9 C HN 0.838 nan 8.230 nan 0.000 0.466 10 I N 6.374 127.005 120.570 0.101 0.000 2.301 10 I HA 0.545 4.713 4.170 -0.003 0.000 0.292 10 I C 0.831 176.995 176.117 0.078 0.000 1.046 10 I CA 0.682 62.031 61.300 0.082 0.000 1.282 10 I CB 0.547 38.600 38.000 0.089 0.000 1.409 10 I HN 1.053 nan 8.210 nan 0.000 0.484 11 G N 4.643 113.482 108.800 0.065 0.000 3.306 11 G HA2 0.151 4.109 3.960 -0.003 0.000 0.672 11 G HA3 0.151 4.109 3.960 -0.003 0.000 0.672 11 G C -0.438 174.495 174.900 0.055 0.000 1.212 11 G CA -0.390 44.748 45.100 0.062 0.000 1.150 11 G HN 0.897 nan 8.290 nan 0.000 0.509 12 A N 1.686 124.565 122.820 0.098 0.000 3.264 12 A HA 0.807 5.125 4.320 -0.003 0.000 0.299 12 A C 1.264 179.026 177.584 0.296 0.000 1.272 12 A CA 0.999 53.103 52.037 0.112 0.000 1.030 12 A CB -0.133 18.955 19.000 0.147 0.000 1.102 12 A HN 1.940 nan 8.150 nan 0.000 0.615 13 G N -1.236 107.686 108.800 0.203 0.000 2.695 13 G HA2 0.376 4.334 3.960 -0.003 0.000 0.213 13 G HA3 0.376 4.334 3.960 -0.003 0.000 0.213 13 G C 0.453 175.498 174.900 0.241 0.000 1.406 13 G CA -0.274 44.963 45.100 0.229 0.000 1.049 13 G HN 0.305 nan 8.290 nan 0.000 0.573 14 Y N -1.052 119.351 120.300 0.173 0.000 2.421 14 Y HA -0.025 4.523 4.550 -0.003 0.000 0.292 14 Y C 2.714 178.675 175.900 0.102 0.000 1.136 14 Y CA 0.727 58.919 58.100 0.154 0.000 1.255 14 Y CB -0.018 38.502 38.460 0.100 0.000 0.991 14 Y HN 0.057 nan 8.280 nan 0.000 0.552 15 V N -1.574 118.457 119.914 0.194 0.000 2.403 15 V HA -0.031 4.088 4.120 -0.003 0.000 0.239 15 V C 2.456 178.552 176.094 0.002 0.000 1.041 15 V CA 1.536 63.881 62.300 0.075 0.000 1.051 15 V CB -1.126 30.713 31.823 0.027 0.000 0.704 15 V HN 0.392 nan 8.190 nan 0.000 0.472 16 G N 0.298 109.095 108.800 -0.006 0.000 2.418 16 G HA2 -0.142 3.816 3.960 -0.003 0.000 0.217 16 G HA3 -0.142 3.816 3.960 -0.003 0.000 0.217 16 G C 1.588 176.384 174.900 -0.173 0.000 1.158 16 G CA 1.114 46.163 45.100 -0.085 0.000 0.771 16 G HN 0.571 nan 8.290 nan 0.000 0.545 17 G N 1.553 110.226 108.800 -0.211 0.000 2.464 17 G HA2 -0.049 3.909 3.960 -0.003 0.000 0.214 17 G HA3 -0.049 3.909 3.960 -0.003 0.000 0.214 17 G C 0.064 174.809 174.900 -0.257 0.000 1.218 17 G CA 1.249 46.025 45.100 -0.541 0.000 0.794 17 G HN 0.396 nan 8.290 nan 0.000 0.542 18 P HA -0.110 nan 4.420 nan 0.000 0.215 18 P C 2.413 179.683 177.300 -0.051 0.000 1.157 18 P CA 2.591 65.694 63.100 0.006 0.000 0.868 18 P CB -0.411 31.338 31.700 0.082 0.000 0.788 19 T N -3.338 111.175 114.554 -0.067 0.000 2.684 19 T HA -0.212 4.136 4.350 -0.003 0.000 0.267 19 T C 1.978 176.599 174.700 -0.132 0.000 1.036 19 T CA 1.635 63.684 62.100 -0.085 0.000 1.148 19 T CB -1.715 67.063 68.868 -0.150 0.000 0.863 19 T HN 0.062 nan 8.240 nan 0.000 0.436 20 C N 1.447 120.637 119.300 -0.184 0.000 2.440 20 C HA 0.041 4.499 4.460 -0.003 0.000 0.278 20 C C 3.416 178.286 174.990 -0.199 0.000 1.295 20 C CA 0.898 59.801 59.018 -0.193 0.000 1.738 20 C CB -1.465 26.127 27.740 -0.248 0.000 1.987 20 C HN 0.643 nan 8.230 nan 0.000 0.492 21 S N 0.782 116.372 115.700 -0.183 0.000 2.359 21 S HA -0.149 4.319 4.470 -0.003 0.000 0.224 21 S C 1.903 176.417 174.600 -0.143 0.000 1.035 21 S CA 1.621 59.737 58.200 -0.140 0.000 1.018 21 S CB -0.330 62.829 63.200 -0.068 0.000 0.876 21 S HN 0.501 nan 8.310 nan 0.000 0.448 22 V N 1.865 121.680 119.914 -0.165 0.000 2.427 22 V HA -0.132 3.986 4.120 -0.003 0.000 0.248 22 V C 2.024 177.864 176.094 -0.423 0.000 1.051 22 V CA 1.360 63.511 62.300 -0.249 0.000 1.048 22 V CB -0.672 31.018 31.823 -0.221 0.000 0.666 22 V HN 0.425 nan 8.190 nan 0.000 0.456 23 I N 0.551 120.913 120.570 -0.346 0.000 2.179 23 I HA -0.259 3.910 4.170 -0.003 0.000 0.242 23 I C 2.692 178.636 176.117 -0.288 0.000 1.088 23 I CA 1.623 62.708 61.300 -0.359 0.000 1.357 23 I CB -0.600 37.326 38.000 -0.123 0.000 1.051 23 I HN 0.284 nan 8.210 nan 0.000 0.409 24 A N -0.017 122.682 122.820 -0.202 0.000 1.883 24 A HA -0.323 3.995 4.320 -0.003 0.000 0.217 24 A C 2.195 179.691 177.584 -0.147 0.000 1.186 24 A CA 2.228 54.166 52.037 -0.164 0.000 0.624 24 A CB -1.056 17.848 19.000 -0.160 0.000 0.822 24 A HN 0.527 nan 8.150 nan 0.000 0.444 25 H N -0.758 118.167 119.070 -0.240 0.000 2.352 25 H HA -0.073 4.481 4.556 -0.003 0.000 0.299 25 H C 1.747 176.937 175.328 -0.231 0.000 1.097 25 H CA 2.250 58.169 56.048 -0.215 0.000 1.311 25 H CB -0.070 29.562 29.762 -0.217 0.000 1.377 25 H HN 0.324 nan 8.280 nan 0.000 0.504 26 M N -0.846 118.541 119.600 -0.355 0.000 2.556 26 M HA 0.102 4.580 4.480 -0.003 0.000 0.245 26 M C 0.235 176.417 176.300 -0.196 0.000 1.128 26 M CA 0.302 55.391 55.300 -0.351 0.000 1.069 26 M CB -0.287 31.934 32.600 -0.633 0.000 1.469 26 M HN 0.281 nan 8.290 nan 0.000 0.494 27 C N 2.030 121.187 119.300 -0.239 0.000 3.445 27 C HA 0.276 4.735 4.460 -0.003 0.000 0.213 27 C C -1.097 173.790 174.990 -0.172 0.000 1.319 27 C CA -0.931 57.935 59.018 -0.254 0.000 1.402 27 C CB 0.193 27.699 27.740 -0.390 0.000 1.819 27 C HN 0.237 nan 8.230 nan 0.000 0.491 28 P HA -0.165 nan 4.420 nan 0.000 0.223 28 P C 1.276 178.538 177.300 -0.063 0.000 1.144 28 P CA 1.631 64.675 63.100 -0.093 0.000 0.783 28 P CB 0.266 31.919 31.700 -0.078 0.000 0.771 29 E N 0.101 120.266 120.200 -0.058 0.000 2.479 29 E HA 0.026 4.374 4.350 -0.003 0.000 0.193 29 E C 0.475 177.046 176.600 -0.048 0.000 1.049 29 E CA -0.083 56.295 56.400 -0.036 0.000 0.870 29 E CB -0.375 29.319 29.700 -0.010 0.000 0.944 29 E HN 0.290 nan 8.360 nan 0.000 0.492 30 I N 2.109 122.632 120.570 -0.078 0.000 2.336 30 I HA 0.284 4.452 4.170 -0.003 0.000 0.292 30 I C 0.559 176.654 176.117 -0.038 0.000 0.991 30 I CA -0.841 60.417 61.300 -0.070 0.000 1.227 30 I CB 1.389 39.325 38.000 -0.107 0.000 1.366 30 I HN -0.153 nan 8.210 nan 0.000 0.466 31 R N 5.949 126.447 120.500 -0.003 0.000 2.234 31 R HA 0.494 4.832 4.340 -0.003 0.000 0.324 31 R C -1.417 174.904 176.300 0.034 0.000 1.054 31 R CA -0.315 55.816 56.100 0.052 0.000 0.912 31 R CB 0.887 31.229 30.300 0.070 0.000 1.030 31 R HN 0.462 nan 8.270 nan 0.000 0.455 32 V N 4.080 124.014 119.914 0.033 0.000 2.444 32 V HA 0.325 4.444 4.120 -0.003 0.000 0.294 32 V C -0.377 175.698 176.094 -0.031 0.000 1.022 32 V CA -0.674 61.610 62.300 -0.026 0.000 0.850 32 V CB 1.942 33.706 31.823 -0.097 0.000 0.992 32 V HN 0.788 nan 8.190 nan 0.000 0.426 33 T N 4.258 118.790 114.554 -0.037 0.000 2.809 33 T HA 0.543 4.892 4.350 -0.003 0.000 0.284 33 T C -0.358 174.263 174.700 -0.132 0.000 0.992 33 T CA -0.422 61.643 62.100 -0.059 0.000 0.957 33 T CB 1.614 70.479 68.868 -0.004 0.000 0.942 33 T HN 0.353 nan 8.240 nan 0.000 0.439 34 V N 4.454 124.200 119.914 -0.280 0.000 2.394 34 V HA 0.694 4.813 4.120 -0.003 0.000 0.282 34 V C 0.340 176.395 176.094 -0.064 0.000 1.031 34 V CA -0.783 61.380 62.300 -0.229 0.000 0.881 34 V CB 1.047 32.601 31.823 -0.447 0.000 0.982 34 V HN 0.790 nan 8.190 nan 0.000 0.451 35 V N 0.815 120.731 119.914 0.003 0.000 2.960 35 V HA 0.893 5.011 4.120 -0.003 0.000 0.315 35 V C -1.005 175.136 176.094 0.078 0.000 1.087 35 V CA -0.490 61.843 62.300 0.055 0.000 0.982 35 V CB 2.299 34.149 31.823 0.044 0.000 1.039 35 V HN 0.863 nan 8.190 nan 0.000 0.437 36 D N 0.125 120.582 120.400 0.096 0.000 2.685 36 D HA 0.261 4.899 4.640 -0.003 0.000 0.236 36 D C 0.383 176.739 176.300 0.093 0.000 1.233 36 D CA 0.179 54.240 54.000 0.102 0.000 0.760 36 D CB 2.617 43.498 40.800 0.135 0.000 1.410 36 D HN 0.803 nan 8.370 nan 0.000 0.439 37 V N 0.517 120.482 119.914 0.086 0.000 2.871 37 V HA 0.121 4.239 4.120 -0.003 0.000 0.256 37 V C 0.866 177.004 176.094 0.074 0.000 1.082 37 V CA 0.631 62.978 62.300 0.078 0.000 1.105 37 V CB -0.427 31.445 31.823 0.082 0.000 0.713 37 V HN 0.385 nan 8.190 nan 0.000 0.473 38 N N 1.892 120.640 118.700 0.079 0.000 2.448 38 N HA 0.048 4.786 4.740 -0.003 0.000 0.250 38 N C 0.989 176.546 175.510 0.077 0.000 1.136 38 N CA 0.468 53.560 53.050 0.070 0.000 0.953 38 N CB 0.922 39.450 38.487 0.068 0.000 1.251 38 N HN 0.677 nan 8.380 nan 0.000 0.502 39 E N 2.015 122.253 120.200 0.062 0.000 2.077 39 E HA -0.192 4.156 4.350 -0.003 0.000 0.193 39 E C 1.350 177.980 176.600 0.050 0.000 0.989 39 E CA 1.484 57.921 56.400 0.062 0.000 0.800 39 E CB 0.161 29.890 29.700 0.048 0.000 0.746 39 E HN 0.681 nan 8.360 nan 0.000 0.452 40 S N 0.382 116.099 115.700 0.028 0.000 2.383 40 S HA -0.214 4.255 4.470 -0.003 0.000 0.227 40 S C 2.091 176.681 174.600 -0.018 0.000 1.026 40 S CA 1.081 59.281 58.200 0.001 0.000 0.981 40 S CB -0.347 62.847 63.200 -0.011 0.000 0.818 40 S HN 0.268 nan 8.310 nan 0.000 0.472 41 R N 0.776 121.278 120.500 0.004 0.000 2.073 41 R HA -0.003 4.335 4.340 -0.003 0.000 0.234 41 R C 2.118 178.471 176.300 0.089 0.000 1.134 41 R CA 1.634 57.727 56.100 -0.011 0.000 0.952 41 R CB -0.356 29.978 30.300 0.057 0.000 0.850 41 R HN 0.373 nan 8.270 nan 0.000 0.433 42 I N 1.835 122.517 120.570 0.187 0.000 2.226 42 I HA -0.246 3.922 4.170 -0.003 0.000 0.245 42 I C 1.657 177.861 176.117 0.146 0.000 1.100 42 I CA 1.297 62.753 61.300 0.259 0.000 1.374 42 I CB -1.471 36.660 38.000 0.217 0.000 1.057 42 I HN 0.257 nan 8.210 nan 0.000 0.413 43 N N 1.459 120.201 118.700 0.070 0.000 2.061 43 N HA -0.158 4.580 4.740 -0.003 0.000 0.193 43 N C 1.930 177.421 175.510 -0.032 0.000 1.030 43 N CA 1.828 54.895 53.050 0.027 0.000 0.856 43 N CB -0.383 38.110 38.487 0.011 0.000 1.023 43 N HN 0.389 nan 8.380 nan 0.000 0.424 44 A N -0.014 122.743 122.820 -0.105 0.000 1.902 44 A HA -0.115 4.203 4.320 -0.003 0.000 0.217 44 A C 2.108 179.518 177.584 -0.290 0.000 1.181 44 A CA 1.127 53.035 52.037 -0.216 0.000 0.623 44 A CB -1.232 17.579 19.000 -0.315 0.000 0.818 44 A HN 0.457 nan 8.150 nan 0.000 0.443 45 W N 0.381 121.471 121.300 -0.349 0.000 2.341 45 W HA -0.144 4.515 4.660 -0.002 0.000 0.283 45 W C 1.563 177.715 176.519 -0.612 0.000 1.215 45 W CA 1.015 57.929 57.345 -0.719 0.000 1.211 45 W CB -0.097 28.551 29.460 -1.353 0.000 1.131 45 W HN 0.313 nan 8.180 nan 0.000 0.552 46 N N -0.158 118.496 118.700 -0.076 0.000 2.322 46 N HA -0.005 4.733 4.740 -0.003 0.000 0.194 46 N C 0.327 175.837 175.510 0.000 0.000 1.126 46 N CA 0.744 53.807 53.050 0.022 0.000 0.845 46 N CB 0.053 38.601 38.487 0.102 0.000 0.976 46 N HN 0.036 nan 8.380 nan 0.000 0.475 47 S N -0.406 115.263 115.700 -0.051 0.000 2.739 47 S HA 0.553 5.021 4.470 -0.003 0.000 0.306 47 S C -2.116 172.452 174.600 -0.054 0.000 1.115 47 S CA -1.125 57.047 58.200 -0.047 0.000 0.985 47 S CB 2.089 65.249 63.200 -0.067 0.000 1.133 47 S HN -0.235 nan 8.310 nan 0.000 0.541 48 P HA 0.162 nan 4.420 nan 0.000 0.237 48 P C -0.262 177.003 177.300 -0.060 0.000 1.178 48 P CA 0.707 63.784 63.100 -0.040 0.000 0.766 48 P CB -0.116 31.568 31.700 -0.027 0.000 0.876 49 T N 0.910 115.411 114.554 -0.089 0.000 2.977 49 T HA 0.358 4.707 4.350 -0.003 0.000 0.346 49 T C 0.114 174.697 174.700 -0.195 0.000 1.140 49 T CA -0.541 61.491 62.100 -0.113 0.000 1.040 49 T CB 0.278 69.088 68.868 -0.096 0.000 1.046 49 T HN -0.130 nan 8.240 nan 0.000 0.494 50 L N 4.704 125.784 121.223 -0.238 0.000 2.452 50 L HA 0.255 4.593 4.340 -0.003 0.000 0.267 50 L C -0.671 175.886 176.870 -0.522 0.000 1.188 50 L CA -1.771 52.795 54.840 -0.457 0.000 0.821 50 L CB 0.616 42.412 42.059 -0.439 0.000 1.102 50 L HN 0.341 nan 8.230 nan 0.000 0.470 51 P HA -0.001 nan 4.420 nan 0.000 0.237 51 P C -0.162 176.841 177.300 -0.494 0.000 1.178 51 P CA 1.003 63.732 63.100 -0.618 0.000 0.766 51 P CB 0.071 31.305 31.700 -0.777 0.000 0.876 52 I N -5.063 115.176 120.570 -0.552 0.000 2.828 52 I HA 0.509 4.677 4.170 -0.003 0.000 0.302 52 I C -1.356 174.691 176.117 -0.115 0.000 1.101 52 I CA -1.843 59.244 61.300 -0.354 0.000 1.031 52 I CB 2.218 39.789 38.000 -0.716 0.000 1.231 52 I HN -0.357 nan 8.210 nan 0.000 0.427 53 Y N 3.174 123.455 120.300 -0.031 0.000 2.367 53 Y HA 0.616 5.163 4.550 -0.003 0.000 0.342 53 Y C -0.741 175.220 175.900 0.101 0.000 0.979 53 Y CA -0.170 57.948 58.100 0.030 0.000 1.161 53 Y CB 0.953 39.456 38.460 0.072 0.000 1.155 53 Y HN 0.734 nan 8.280 nan 0.000 0.503 54 E N 8.208 128.043 120.200 -0.608 0.000 2.294 54 E HA 0.442 4.791 4.350 -0.003 0.000 0.272 54 E C -3.027 173.256 176.600 -0.528 0.000 0.896 54 E CA -2.673 53.456 56.400 -0.452 0.000 0.802 54 E CB 1.540 31.175 29.700 -0.109 0.000 1.267 54 E HN 0.328 nan 8.360 nan 0.000 0.406 55 P HA 0.145 nan 4.420 nan 0.000 0.262 55 P C 0.659 177.880 177.300 -0.132 0.000 1.182 55 P CA 1.371 64.315 63.100 -0.260 0.000 0.761 55 P CB 0.756 32.389 31.700 -0.112 0.000 0.795 56 G N 2.247 110.996 108.800 -0.085 0.000 2.234 56 G HA2 -0.347 3.611 3.960 -0.003 0.000 0.260 56 G HA3 -0.347 3.611 3.960 -0.003 0.000 0.260 56 G C 0.733 175.592 174.900 -0.069 0.000 0.987 56 G CA 0.371 45.434 45.100 -0.062 0.000 0.625 56 G HN 0.560 nan 8.290 nan 0.000 0.532 57 L N 1.175 122.356 121.223 -0.070 0.000 2.027 57 L HA 0.232 4.570 4.340 -0.003 0.000 0.206 57 L C 2.631 179.498 176.870 -0.004 0.000 1.074 57 L CA 3.196 58.020 54.840 -0.027 0.000 0.745 57 L CB -0.603 41.458 42.059 0.003 0.000 0.898 57 L HN 0.394 nan 8.230 nan 0.000 0.433 58 K N -0.392 120.002 120.400 -0.011 0.000 2.044 58 K HA -0.305 4.013 4.320 -0.003 0.000 0.210 58 K C 2.171 178.767 176.600 -0.007 0.000 1.049 58 K CA 2.137 58.426 56.287 0.002 0.000 0.927 58 K CB -0.282 32.219 32.500 0.002 0.000 0.713 58 K HN 0.557 nan 8.250 nan 0.000 0.443 59 E N -0.088 120.096 120.200 -0.027 0.000 2.085 59 E HA -0.182 4.166 4.350 -0.003 0.000 0.194 59 E C 1.831 178.382 176.600 -0.082 0.000 0.994 59 E CA 1.558 57.932 56.400 -0.043 0.000 0.801 59 E CB 0.096 29.767 29.700 -0.049 0.000 0.743 59 E HN 0.184 nan 8.360 nan 0.000 0.453 60 V N 0.367 120.201 119.914 -0.134 0.000 2.358 60 V HA -0.227 3.891 4.120 -0.003 0.000 0.246 60 V C 2.410 178.445 176.094 -0.098 0.000 1.047 60 V CA 1.402 63.560 62.300 -0.237 0.000 1.035 60 V CB -0.252 31.403 31.823 -0.280 0.000 0.658 60 V HN 0.216 nan 8.190 nan 0.000 0.452 61 V N 0.015 119.924 119.914 -0.008 0.000 2.295 61 V HA -0.273 3.846 4.120 -0.003 0.000 0.246 61 V C 2.364 178.486 176.094 0.048 0.000 1.049 61 V CA 2.136 64.481 62.300 0.074 0.000 1.024 61 V CB -0.668 31.257 31.823 0.170 0.000 0.648 61 V HN 0.614 nan 8.190 nan 0.000 0.447 62 E N 0.538 120.752 120.200 0.024 0.000 2.347 62 E HA -0.128 4.220 4.350 -0.003 0.000 0.196 62 E C 2.212 178.816 176.600 0.007 0.000 1.008 62 E CA 1.215 57.624 56.400 0.016 0.000 0.852 62 E CB -0.139 29.567 29.700 0.010 0.000 0.783 62 E HN 0.770 nan 8.360 nan 0.000 0.505 63 S N -0.792 114.913 115.700 0.009 0.000 2.489 63 S HA -0.043 4.425 4.470 -0.003 0.000 0.228 63 S C 1.786 176.400 174.600 0.023 0.000 0.995 63 S CA 0.341 58.563 58.200 0.036 0.000 0.934 63 S CB 0.136 63.397 63.200 0.101 0.000 0.771 63 S HN 0.257 nan 8.310 nan 0.000 0.522 64 C N 0.025 119.319 119.300 -0.010 0.000 3.637 64 C HA 0.449 4.907 4.460 -0.003 0.000 0.439 64 C C 1.009 175.900 174.990 -0.165 0.000 1.443 64 C CA -0.935 58.038 59.018 -0.074 0.000 2.037 64 C CB -0.679 27.017 27.740 -0.074 0.000 2.957 64 C HN 0.547 nan 8.230 nan 0.000 0.669 65 R N 1.199 121.632 120.500 -0.111 0.000 2.522 65 R HA 0.401 4.739 4.340 -0.003 0.000 0.284 65 R C 1.349 177.516 176.300 -0.221 0.000 1.032 65 R CA 1.539 57.547 56.100 -0.154 0.000 1.049 65 R CB 0.009 30.338 30.300 0.048 0.000 0.956 65 R HN 0.603 nan 8.270 nan 0.000 0.422 66 G N 3.237 111.758 108.800 -0.464 0.000 2.253 66 G HA2 -0.342 3.617 3.960 -0.003 0.000 0.251 66 G HA3 -0.342 3.617 3.960 -0.003 0.000 0.251 66 G C 0.647 175.402 174.900 -0.242 0.000 0.998 66 G CA 0.664 45.599 45.100 -0.276 0.000 0.621 66 G HN 0.636 nan 8.290 nan 0.000 0.524 67 K N -0.014 120.192 120.400 -0.323 0.000 2.167 67 K HA 0.155 4.473 4.320 -0.003 0.000 0.214 67 K C 1.715 178.232 176.600 -0.138 0.000 1.024 67 K CA 0.974 57.178 56.287 -0.138 0.000 0.951 67 K CB -0.114 32.327 32.500 -0.097 0.000 0.907 67 K HN 0.385 nan 8.250 nan 0.000 0.459 68 N N 0.412 118.965 118.700 -0.246 0.000 2.184 68 N HA 0.062 4.800 4.740 -0.003 0.000 0.234 68 N C -0.789 174.569 175.510 -0.254 0.000 1.282 68 N CA -0.181 52.795 53.050 -0.122 0.000 0.877 68 N CB 0.455 38.907 38.487 -0.059 0.000 1.184 68 N HN 0.041 nan 8.380 nan 0.000 0.510 69 L N 0.716 121.584 121.223 -0.592 0.000 2.349 69 L HA 0.687 5.026 4.340 -0.003 0.000 0.278 69 L C -1.839 174.483 176.870 -0.914 0.000 0.996 69 L CA -0.614 53.891 54.840 -0.558 0.000 0.825 69 L CB 0.965 42.793 42.059 -0.385 0.000 1.243 69 L HN -0.055 nan 8.230 nan 0.000 0.412 70 F N 4.370 124.119 119.950 -0.335 0.000 2.576 70 F HA 0.632 5.156 4.527 -0.004 0.000 0.313 70 F C -0.851 174.662 175.800 -0.479 0.000 1.078 70 F CA -0.471 57.387 58.000 -0.237 0.000 0.921 70 F CB 1.930 40.867 39.000 -0.105 0.000 1.232 70 F HN 0.183 nan 8.300 nan 0.000 0.459 71 F N 1.163 121.193 119.950 0.134 0.000 2.493 71 F HA 0.639 5.165 4.527 -0.002 0.000 0.329 71 F C 0.044 175.903 175.800 0.098 0.000 1.126 71 F CA -0.642 57.390 58.000 0.054 0.000 0.937 71 F CB 2.129 41.156 39.000 0.046 0.000 1.146 71 F HN 0.396 nan 8.300 nan 0.000 0.442 72 S N 0.279 116.106 115.700 0.211 0.000 2.579 72 S HA 0.453 4.921 4.470 -0.003 0.000 0.272 72 S C 0.289 174.959 174.600 0.118 0.000 1.141 72 S CA -0.187 58.100 58.200 0.145 0.000 0.843 72 S CB 1.502 64.753 63.200 0.085 0.000 1.122 72 S HN 0.721 nan 8.310 nan 0.000 0.468 73 T N 0.076 114.688 114.554 0.097 0.000 3.086 73 T HA 0.204 4.552 4.350 -0.003 0.000 0.250 73 T C 0.575 175.308 174.700 0.056 0.000 1.074 73 T CA -0.013 62.134 62.100 0.079 0.000 0.988 73 T CB -0.483 68.429 68.868 0.073 0.000 0.988 73 T HN 0.435 nan 8.240 nan 0.000 0.530 74 N N 1.704 120.431 118.700 0.045 0.000 2.895 74 N HA 0.225 4.964 4.740 -0.003 0.000 0.277 74 N C 0.813 176.336 175.510 0.022 0.000 1.185 74 N CA -0.468 52.597 53.050 0.026 0.000 1.106 74 N CB -0.709 37.785 38.487 0.011 0.000 1.422 74 N HN 0.444 nan 8.380 nan 0.000 0.521 75 I N 0.457 121.045 120.570 0.030 0.000 2.226 75 I HA -0.280 3.888 4.170 -0.003 0.000 0.245 75 I C 1.359 177.486 176.117 0.017 0.000 1.100 75 I CA 0.955 62.273 61.300 0.030 0.000 1.374 75 I CB 0.022 38.047 38.000 0.042 0.000 1.057 75 I HN 0.280 nan 8.210 nan 0.000 0.413 76 D N 0.981 121.389 120.400 0.013 0.000 2.092 76 D HA -0.192 4.447 4.640 -0.003 0.000 0.193 76 D C 1.808 178.104 176.300 -0.007 0.000 0.994 76 D CA 1.440 55.443 54.000 0.004 0.000 0.828 76 D CB -0.457 40.346 40.800 0.004 0.000 0.963 76 D HN 0.278 nan 8.370 nan 0.000 0.450 77 D N 0.096 120.490 120.400 -0.011 0.000 2.144 77 D HA -0.042 4.596 4.640 -0.003 0.000 0.200 77 D C 1.976 178.259 176.300 -0.028 0.000 0.978 77 D CA 1.190 55.177 54.000 -0.022 0.000 0.833 77 D CB -0.355 40.428 40.800 -0.029 0.000 0.961 77 D HN 0.151 nan 8.370 nan 0.000 0.470 78 A N 0.585 123.391 122.820 -0.024 0.000 1.902 78 A HA -0.138 4.180 4.320 -0.003 0.000 0.217 78 A C 2.327 179.899 177.584 -0.019 0.000 1.181 78 A CA 0.891 52.913 52.037 -0.025 0.000 0.623 78 A CB -0.674 18.318 19.000 -0.014 0.000 0.818 78 A HN 0.194 nan 8.150 nan 0.000 0.443 79 I N -0.661 119.901 120.570 -0.014 0.000 2.179 79 I HA -0.278 3.890 4.170 -0.003 0.000 0.242 79 I C 2.485 178.583 176.117 -0.032 0.000 1.088 79 I CA 1.685 62.973 61.300 -0.020 0.000 1.357 79 I CB -0.344 37.648 38.000 -0.014 0.000 1.051 79 I HN 0.284 nan 8.210 nan 0.000 0.409 80 K N 0.725 121.107 120.400 -0.029 0.000 2.074 80 K HA -0.230 4.088 4.320 -0.003 0.000 0.209 80 K C 1.885 178.470 176.600 -0.025 0.000 1.048 80 K CA 1.769 58.038 56.287 -0.030 0.000 0.926 80 K CB -0.126 32.359 32.500 -0.026 0.000 0.713 80 K HN 0.360 nan 8.250 nan 0.000 0.444 81 E N 0.012 120.197 120.200 -0.025 0.000 2.442 81 E HA 0.070 4.419 4.350 -0.003 0.000 0.195 81 E C -0.024 176.570 176.600 -0.009 0.000 1.030 81 E CA -0.178 56.210 56.400 -0.020 0.000 0.869 81 E CB 0.422 30.102 29.700 -0.034 0.000 0.857 81 E HN 0.251 nan 8.360 nan 0.000 0.505 82 A N 1.243 124.055 122.820 -0.014 0.000 2.407 82 A HA 0.025 4.343 4.320 -0.003 0.000 0.248 82 A C 0.414 178.009 177.584 0.019 0.000 1.082 82 A CA -0.245 51.788 52.037 -0.007 0.000 0.785 82 A CB 0.382 19.367 19.000 -0.025 0.000 1.020 82 A HN 0.012 nan 8.150 nan 0.000 0.489 83 D N 0.100 120.538 120.400 0.062 0.000 2.240 83 D HA 0.076 4.715 4.640 -0.003 0.000 0.206 83 D C 0.004 176.349 176.300 0.074 0.000 0.963 83 D CA 0.935 55.041 54.000 0.176 0.000 0.863 83 D CB 0.197 41.186 40.800 0.315 0.000 0.973 83 D HN 0.361 nan 8.370 nan 0.000 0.501 84 L N 0.880 122.094 121.223 -0.016 0.000 2.385 84 L HA 0.378 4.716 4.340 -0.003 0.000 0.273 84 L C -1.387 175.369 176.870 -0.189 0.000 0.990 84 L CA -0.660 54.093 54.840 -0.145 0.000 0.821 84 L CB 2.422 44.355 42.059 -0.209 0.000 1.279 84 L HN -0.356 nan 8.230 nan 0.000 0.412 85 V N 5.306 125.093 119.914 -0.211 0.000 2.378 85 V HA 0.435 4.553 4.120 -0.003 0.000 0.288 85 V C -0.492 175.506 176.094 -0.160 0.000 1.016 85 V CA -0.384 61.839 62.300 -0.129 0.000 0.840 85 V CB 1.193 32.990 31.823 -0.043 0.000 0.994 85 V HN 0.516 nan 8.190 nan 0.000 0.431 86 F N 4.629 124.594 119.950 0.025 0.000 2.396 86 F HA 0.516 5.041 4.527 -0.003 0.000 0.343 86 F C 0.482 176.304 175.800 0.035 0.000 1.104 86 F CA -0.572 57.448 58.000 0.033 0.000 1.161 86 F CB 1.041 40.057 39.000 0.026 0.000 1.146 86 F HN 0.280 nan 8.300 nan 0.000 0.522 87 I N 2.858 123.580 120.570 0.253 0.000 2.307 87 I HA 0.200 4.368 4.170 -0.003 0.000 0.289 87 I C 0.001 176.205 176.117 0.144 0.000 1.021 87 I CA 0.134 61.533 61.300 0.166 0.000 1.224 87 I CB 0.680 38.755 38.000 0.125 0.000 1.376 87 I HN 0.491 nan 8.210 nan 0.000 0.470 88 S N 5.073 120.837 115.700 0.108 0.000 2.740 88 S HA 0.181 4.650 4.470 -0.003 0.000 0.244 88 S C 0.006 174.635 174.600 0.049 0.000 1.101 88 S CA -0.567 57.669 58.200 0.059 0.000 1.123 88 S CB 0.296 63.506 63.200 0.018 0.000 1.012 88 S HN 0.463 nan 8.310 nan 0.000 0.491 89 V N 0.558 120.506 119.914 0.058 0.000 3.036 89 V HA 0.571 4.689 4.120 -0.003 0.000 0.308 89 V C 0.176 176.274 176.094 0.006 0.000 1.070 89 V CA -1.266 61.052 62.300 0.031 0.000 1.056 89 V CB 0.564 32.432 31.823 0.075 0.000 1.084 89 V HN 0.541 nan 8.190 nan 0.000 0.471 90 N N 1.467 120.116 118.700 -0.085 0.000 2.479 90 N HA 0.139 4.878 4.740 -0.003 0.000 0.257 90 N C 0.096 175.618 175.510 0.019 0.000 1.232 90 N CA 0.364 53.366 53.050 -0.080 0.000 0.920 90 N CB 0.853 39.234 38.487 -0.176 0.000 1.105 90 N HN 1.064 nan 8.380 nan 0.000 0.444 91 T N -3.150 111.432 114.554 0.047 0.000 3.504 91 T HA 0.318 4.666 4.350 -0.003 0.000 0.286 91 T C -2.679 172.061 174.700 0.066 0.000 1.530 91 T CA -1.371 60.784 62.100 0.092 0.000 1.652 91 T CB 0.639 69.545 68.868 0.063 0.000 0.895 91 T HN 0.403 nan 8.240 nan 0.000 0.674 92 P HA 0.239 nan 4.420 nan 0.000 0.274 92 P C 0.010 177.330 177.300 0.033 0.000 1.237 92 P CA -0.064 63.071 63.100 0.059 0.000 0.793 92 P CB 0.538 32.293 31.700 0.091 0.000 0.977 93 T N 1.887 116.444 114.554 0.007 0.000 2.934 93 T HA 0.025 4.373 4.350 -0.003 0.000 0.306 93 T C 0.609 175.268 174.700 -0.068 0.000 1.042 93 T CA 0.084 62.160 62.100 -0.040 0.000 1.145 93 T CB -0.161 68.692 68.868 -0.025 0.000 0.982 93 T HN 0.247 nan 8.240 nan 0.000 0.544 94 K N 2.283 122.574 120.400 -0.182 0.000 2.451 94 K HA 0.093 4.412 4.320 -0.003 0.000 0.280 94 K C 1.311 177.761 176.600 -0.250 0.000 1.020 94 K CA 0.026 56.100 56.287 -0.354 0.000 1.008 94 K CB 0.354 32.493 32.500 -0.602 0.000 0.917 94 K HN 0.754 nan 8.250 nan 0.000 0.478 95 T N -0.220 114.250 114.554 -0.141 0.000 3.176 95 T HA 0.153 4.501 4.350 -0.003 0.000 0.263 95 T C -0.407 174.364 174.700 0.120 0.000 1.021 95 T CA -0.428 61.693 62.100 0.034 0.000 0.905 95 T CB -0.463 68.485 68.868 0.134 0.000 1.057 95 T HN 0.577 nan 8.240 nan 0.000 0.558 96 Y N -2.488 117.805 120.300 -0.011 0.000 2.656 96 Y HA 0.679 5.227 4.550 -0.003 0.000 0.334 96 Y C 0.602 176.492 175.900 -0.017 0.000 1.179 96 Y CA -1.204 56.890 58.100 -0.010 0.000 1.050 96 Y CB 0.765 39.219 38.460 -0.009 0.000 1.308 96 Y HN 0.353 nan 8.280 nan 0.000 0.456 97 G N 1.653 110.541 108.800 0.147 0.000 2.564 97 G HA2 -0.204 3.755 3.960 -0.003 0.000 0.273 97 G HA3 -0.204 3.755 3.960 -0.003 0.000 0.273 97 G C -0.463 174.431 174.900 -0.011 0.000 1.242 97 G CA -0.112 45.046 45.100 0.096 0.000 0.951 97 G HN 0.795 nan 8.290 nan 0.000 0.564 98 M N 1.930 121.524 119.600 -0.011 0.000 2.268 98 M HA 0.376 4.854 4.480 -0.003 0.000 0.349 98 M C 1.643 177.882 176.300 -0.102 0.000 1.485 98 M CA 1.514 56.810 55.300 -0.007 0.000 1.094 98 M CB -0.602 32.019 32.600 0.035 0.000 1.843 98 M HN 2.451 nan 8.290 nan 0.000 0.460 99 G N 3.010 111.771 108.800 -0.066 0.000 2.136 99 G HA2 -0.266 3.693 3.960 -0.003 0.000 0.242 99 G HA3 -0.266 3.693 3.960 -0.003 0.000 0.242 99 G C 0.299 175.050 174.900 -0.248 0.000 0.989 99 G CA 0.427 45.383 45.100 -0.239 0.000 0.682 99 G HN 0.737 nan 8.290 nan 0.000 0.522 100 K N 0.369 120.676 120.400 -0.156 0.000 2.530 100 K HA 0.333 4.652 4.320 -0.003 0.000 0.280 100 K C 1.687 178.236 176.600 -0.085 0.000 1.004 100 K CA 1.312 57.517 56.287 -0.136 0.000 1.071 100 K CB -0.403 32.063 32.500 -0.057 0.000 0.876 100 K HN 1.564 nan 8.250 nan 0.000 0.487 101 G N 3.553 112.303 108.800 -0.084 0.000 2.189 101 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.267 101 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.267 101 G C 0.644 175.524 174.900 -0.034 0.000 0.975 101 G CA 0.783 45.862 45.100 -0.035 0.000 0.644 101 G HN 0.776 nan 8.290 nan 0.000 0.537 102 R N -0.573 119.868 120.500 -0.098 0.000 3.749 102 R HA 0.553 4.892 4.340 -0.003 0.000 0.142 102 R C 1.428 177.597 176.300 -0.218 0.000 0.750 102 R CA 0.264 56.316 56.100 -0.080 0.000 1.004 102 R CB -0.182 30.130 30.300 0.019 0.000 1.509 102 R HN 0.629 nan 8.270 nan 0.000 0.494 103 A N 1.805 124.295 122.820 -0.551 0.000 2.425 103 A HA 0.575 4.893 4.320 -0.003 0.000 0.242 103 A C 0.100 177.496 177.584 -0.313 0.000 1.077 103 A CA 0.021 51.648 52.037 -0.684 0.000 0.781 103 A CB 0.200 18.545 19.000 -1.092 0.000 1.020 103 A HN 0.419 nan 8.150 nan 0.000 0.494 104 A N 1.293 123.998 122.820 -0.191 0.000 2.425 104 A HA 0.443 4.762 4.320 -0.003 0.000 0.249 104 A C 0.036 177.561 177.584 -0.099 0.000 1.084 104 A CA -0.191 51.792 52.037 -0.090 0.000 0.781 104 A CB 0.090 19.076 19.000 -0.024 0.000 1.019 104 A HN 0.799 nan 8.150 nan 0.000 0.490 105 D N 2.076 122.449 120.400 -0.046 0.000 2.313 105 D HA 0.365 5.003 4.640 -0.003 0.000 0.239 105 D C 0.157 176.486 176.300 0.049 0.000 1.142 105 D CA -0.061 53.927 54.000 -0.019 0.000 0.847 105 D CB 0.729 41.550 40.800 0.036 0.000 1.082 105 D HN 0.399 nan 8.370 nan 0.000 0.480 106 L N 4.228 125.460 121.223 0.016 0.000 2.818 106 L HA 0.126 4.464 4.340 -0.003 0.000 0.243 106 L C 2.200 179.069 176.870 -0.001 0.000 1.185 106 L CA -0.232 54.627 54.840 0.033 0.000 0.988 106 L CB 0.065 42.134 42.059 0.017 0.000 1.292 106 L HN 0.377 nan 8.230 nan 0.000 0.519 107 K N -0.281 120.066 120.400 -0.089 0.000 2.097 107 K HA -0.184 4.134 4.320 -0.003 0.000 0.206 107 K C 1.538 178.018 176.600 -0.199 0.000 1.049 107 K CA 1.521 57.691 56.287 -0.194 0.000 0.933 107 K CB -0.402 31.907 32.500 -0.317 0.000 0.717 107 K HN 0.147 nan 8.250 nan 0.000 0.442 108 Y N 1.771 122.101 120.300 0.049 0.000 2.200 108 Y HA -0.073 4.475 4.550 -0.003 0.000 0.290 108 Y C 2.414 178.340 175.900 0.044 0.000 1.137 108 Y CA 0.522 58.651 58.100 0.048 0.000 1.163 108 Y CB -0.273 38.219 38.460 0.052 0.000 0.988 108 Y HN -0.052 nan 8.280 nan 0.000 0.518 109 I N 0.483 121.162 120.570 0.183 0.000 2.127 109 I HA -0.323 3.845 4.170 -0.003 0.000 0.241 109 I C 2.423 178.581 176.117 0.068 0.000 1.075 109 I CA 2.053 63.419 61.300 0.109 0.000 1.334 109 I CB -1.104 36.941 38.000 0.074 0.000 1.040 109 I HN 0.331 nan 8.210 nan 0.000 0.405 110 E N 1.153 121.376 120.200 0.039 0.000 2.077 110 E HA -0.185 4.163 4.350 -0.003 0.000 0.193 110 E C 2.270 178.894 176.600 0.039 0.000 0.989 110 E CA 1.514 57.926 56.400 0.019 0.000 0.800 110 E CB -0.058 29.642 29.700 -0.000 0.000 0.746 110 E HN 0.405 nan 8.360 nan 0.000 0.452 111 A N 0.399 123.246 122.820 0.045 0.000 1.917 111 A HA -0.249 4.069 4.320 -0.003 0.000 0.219 111 A C 2.507 180.141 177.584 0.083 0.000 1.182 111 A CA 1.629 53.702 52.037 0.060 0.000 0.633 111 A CB -1.113 17.930 19.000 0.071 0.000 0.819 111 A HN 0.564 nan 8.150 nan 0.000 0.448 112 C N -1.304 118.056 119.300 0.100 0.000 2.436 112 C HA 0.060 4.519 4.460 -0.003 0.000 0.277 112 C C 3.361 178.425 174.990 0.124 0.000 1.241 112 C CA 0.831 59.914 59.018 0.108 0.000 1.721 112 C CB -1.376 26.432 27.740 0.113 0.000 2.043 112 C HN 0.723 nan 8.230 nan 0.000 0.472 113 A N 0.691 123.580 122.820 0.114 0.000 1.908 113 A HA -0.198 4.120 4.320 -0.003 0.000 0.218 113 A C 2.261 179.990 177.584 0.242 0.000 1.181 113 A CA 1.552 53.689 52.037 0.167 0.000 0.627 113 A CB -0.480 18.511 19.000 -0.015 0.000 0.818 113 A HN 0.606 nan 8.150 nan 0.000 0.445 114 R N -0.889 119.693 120.500 0.137 0.000 2.075 114 R HA -0.091 4.247 4.340 -0.003 0.000 0.232 114 R C 2.345 178.705 176.300 0.099 0.000 1.126 114 R CA 1.542 57.711 56.100 0.116 0.000 0.963 114 R CB -0.540 29.802 30.300 0.070 0.000 0.858 114 R HN 0.622 nan 8.270 nan 0.000 0.435 115 R N 0.725 121.279 120.500 0.089 0.000 2.092 115 R HA -0.003 4.336 4.340 -0.003 0.000 0.231 115 R C 2.322 178.653 176.300 0.052 0.000 1.119 115 R CA 0.925 57.063 56.100 0.064 0.000 0.970 115 R CB -0.164 30.174 30.300 0.063 0.000 0.864 115 R HN 0.128 nan 8.270 nan 0.000 0.440 116 I N -0.551 120.067 120.570 0.080 0.000 2.142 116 I HA -0.264 3.904 4.170 -0.003 0.000 0.240 116 I C 2.295 178.372 176.117 -0.067 0.000 1.078 116 I CA 1.075 62.391 61.300 0.027 0.000 1.343 116 I CB -0.282 37.774 38.000 0.094 0.000 1.046 116 I HN 0.088 nan 8.210 nan 0.000 0.405 117 V N 0.737 120.629 119.914 -0.037 0.000 2.407 117 V HA -0.336 3.783 4.120 -0.003 0.000 0.248 117 V C 2.732 178.786 176.094 -0.067 0.000 1.055 117 V CA 2.626 64.849 62.300 -0.130 0.000 1.049 117 V CB -0.520 31.310 31.823 0.012 0.000 0.662 117 V HN 0.611 nan 8.190 nan 0.000 0.455 118 Q N -0.868 118.924 119.800 -0.014 0.000 2.230 118 Q HA -0.107 4.231 4.340 -0.003 0.000 0.202 118 Q C 1.734 177.721 176.000 -0.023 0.000 0.963 118 Q CA 1.689 57.486 55.803 -0.010 0.000 0.866 118 Q CB -0.673 28.071 28.738 0.010 0.000 0.931 118 Q HN 0.793 nan 8.270 nan 0.000 0.452 119 N N -0.242 118.440 118.700 -0.030 0.000 2.203 119 N HA 0.137 4.875 4.740 -0.003 0.000 0.207 119 N C -0.645 174.833 175.510 -0.053 0.000 1.130 119 N CA 0.125 53.156 53.050 -0.032 0.000 0.861 119 N CB 1.030 39.506 38.487 -0.017 0.000 1.005 119 N HN 0.269 nan 8.380 nan 0.000 0.507 120 S N 0.584 116.234 115.700 -0.084 0.000 2.509 120 S HA 0.448 4.916 4.470 -0.003 0.000 0.297 120 S C -0.314 174.228 174.600 -0.097 0.000 1.118 120 S CA -0.685 57.448 58.200 -0.111 0.000 1.074 120 S CB 1.830 64.915 63.200 -0.192 0.000 1.038 120 S HN 0.144 nan 8.310 nan 0.000 0.498 121 N N 0.483 119.137 118.700 -0.077 0.000 2.284 121 N HA 0.656 5.394 4.740 -0.003 0.000 0.289 121 N C 0.342 175.823 175.510 -0.047 0.000 1.179 121 N CA 0.281 53.296 53.050 -0.059 0.000 0.774 121 N CB 2.033 40.499 38.487 -0.035 0.000 1.548 121 N HN 0.858 nan 8.380 nan 0.000 0.473 122 G N 0.702 109.483 108.800 -0.030 0.000 2.539 122 G HA2 -0.312 3.647 3.960 -0.003 0.000 0.256 122 G HA3 -0.312 3.647 3.960 -0.003 0.000 0.256 122 G C -0.832 174.072 174.900 0.007 0.000 1.233 122 G CA -0.019 45.086 45.100 0.009 0.000 0.936 122 G HN 0.581 nan 8.290 nan 0.000 0.571 123 Y N 2.672 122.917 120.300 -0.092 0.000 2.326 123 Y HA 0.671 5.219 4.550 -0.003 0.000 0.337 123 Y C 0.489 176.292 175.900 -0.162 0.000 1.023 123 Y CA -0.103 57.904 58.100 -0.155 0.000 1.143 123 Y CB 0.794 39.128 38.460 -0.210 0.000 1.183 123 Y HN 0.588 nan 8.280 nan 0.000 0.485 124 K N 6.736 126.682 120.400 -0.756 0.000 2.532 124 K HA 0.497 4.816 4.320 -0.003 0.000 0.265 124 K C -1.684 174.473 176.600 -0.739 0.000 0.948 124 K CA -0.888 55.042 56.287 -0.594 0.000 0.842 124 K CB 2.539 34.858 32.500 -0.303 0.000 1.392 124 K HN 0.582 nan 8.250 nan 0.000 0.436 125 I N 2.139 122.423 120.570 -0.476 0.000 2.321 125 I HA 0.239 4.407 4.170 -0.003 0.000 0.291 125 I C -0.578 175.424 176.117 -0.192 0.000 0.998 125 I CA -1.075 60.037 61.300 -0.314 0.000 1.227 125 I CB 1.623 39.507 38.000 -0.192 0.000 1.368 125 I HN 0.143 nan 8.210 nan 0.000 0.466 126 V N 5.374 125.231 119.914 -0.096 0.000 2.347 126 V HA 0.370 4.488 4.120 -0.003 0.000 0.280 126 V C 0.026 176.119 176.094 -0.001 0.000 1.021 126 V CA -0.336 61.960 62.300 -0.006 0.000 0.847 126 V CB 1.478 33.418 31.823 0.196 0.000 0.990 126 V HN 0.716 nan 8.190 nan 0.000 0.444 127 T N 4.186 118.718 114.554 -0.035 0.000 2.791 127 T HA 0.306 4.655 4.350 -0.003 0.000 0.288 127 T C -0.224 174.562 174.700 0.144 0.000 0.999 127 T CA -0.374 61.741 62.100 0.025 0.000 0.952 127 T CB 1.270 70.098 68.868 -0.067 0.000 0.938 127 T HN 0.770 nan 8.240 nan 0.000 0.444 128 E N 2.750 123.019 120.200 0.115 0.000 1.996 128 E HA 0.183 4.531 4.350 -0.003 0.000 0.280 128 E C 0.946 177.616 176.600 0.117 0.000 1.092 128 E CA -0.183 56.281 56.400 0.107 0.000 0.862 128 E CB 0.408 30.142 29.700 0.057 0.000 1.066 128 E HN 0.548 nan 8.360 nan 0.000 0.396 129 K N 2.213 122.702 120.400 0.148 0.000 2.308 129 K HA 0.121 4.439 4.320 -0.003 0.000 0.197 129 K C 0.123 176.724 176.600 0.002 0.000 1.049 129 K CA 0.034 56.363 56.287 0.069 0.000 0.991 129 K CB 0.430 32.957 32.500 0.046 0.000 0.836 129 K HN 0.313 nan 8.250 nan 0.000 0.500 130 S N 1.497 117.215 115.700 0.030 0.000 2.558 130 S HA -0.021 4.448 4.470 -0.003 0.000 0.287 130 S C -0.226 174.371 174.600 -0.005 0.000 1.321 130 S CA 0.034 58.242 58.200 0.015 0.000 1.048 130 S CB 1.038 64.263 63.200 0.042 0.000 0.844 130 S HN 0.218 nan 8.310 nan 0.000 0.512 131 T N 3.373 117.918 114.554 -0.016 0.000 2.779 131 T HA 0.454 4.803 4.350 -0.003 0.000 0.296 131 T C 0.166 174.870 174.700 0.007 0.000 0.938 131 T CA -0.503 61.585 62.100 -0.020 0.000 1.119 131 T CB -0.032 68.821 68.868 -0.026 0.000 0.891 131 T HN 0.545 nan 8.240 nan 0.000 0.526 132 V N 2.065 121.986 119.914 0.012 0.000 3.078 132 V HA 0.761 4.880 4.120 -0.003 0.000 0.311 132 V C -2.957 173.157 176.094 0.033 0.000 1.138 132 V CA -3.217 59.099 62.300 0.027 0.000 1.007 132 V CB 1.564 33.406 31.823 0.031 0.000 1.045 132 V HN 0.450 nan 8.190 nan 0.000 0.432 133 P HA 0.216 nan 4.420 nan 0.000 0.270 133 P C -0.216 177.120 177.300 0.060 0.000 1.223 133 P CA -0.120 63.013 63.100 0.054 0.000 0.785 133 P CB 0.396 32.137 31.700 0.068 0.000 0.923 134 V N 4.734 124.689 119.914 0.068 0.000 2.694 134 V HA -0.035 4.083 4.120 -0.003 0.000 0.306 134 V C 1.398 177.538 176.094 0.077 0.000 1.054 134 V CA 0.538 62.893 62.300 0.093 0.000 1.161 134 V CB -0.618 31.263 31.823 0.095 0.000 0.916 134 V HN 0.657 nan 8.190 nan 0.000 0.490 135 R N 1.475 122.040 120.500 0.109 0.000 3.804 135 R HA -0.212 4.127 4.340 -0.003 0.000 0.459 135 R C 1.314 177.642 176.300 0.046 0.000 1.009 135 R CA 1.027 57.166 56.100 0.064 0.000 1.210 135 R CB -2.292 27.996 30.300 -0.020 0.000 1.860 135 R HN 0.924 nan 8.270 nan 0.000 0.526 136 A N 0.761 123.612 122.820 0.052 0.000 1.972 136 A HA 0.115 4.434 4.320 -0.003 0.000 0.219 136 A C 2.298 179.888 177.584 0.010 0.000 1.169 136 A CA 1.951 54.004 52.037 0.026 0.000 0.635 136 A CB -0.316 18.701 19.000 0.029 0.000 0.810 136 A HN 0.511 nan 8.150 nan 0.000 0.446 137 A N -0.474 122.370 122.820 0.039 0.000 1.969 137 A HA -0.146 4.172 4.320 -0.003 0.000 0.218 137 A C 1.950 179.535 177.584 0.002 0.000 1.169 137 A CA 1.632 53.681 52.037 0.020 0.000 0.635 137 A CB -0.466 18.573 19.000 0.065 0.000 0.810 137 A HN 0.662 nan 8.150 nan 0.000 0.445 138 E N 0.011 120.233 120.200 0.036 0.000 2.118 138 E HA -0.151 4.197 4.350 -0.003 0.000 0.195 138 E C 2.033 178.607 176.600 -0.043 0.000 0.992 138 E CA 1.330 57.735 56.400 0.009 0.000 0.804 138 E CB -0.048 29.649 29.700 -0.005 0.000 0.741 138 E HN 0.590 nan 8.360 nan 0.000 0.458 139 S N 0.269 115.937 115.700 -0.052 0.000 2.383 139 S HA -0.097 4.371 4.470 -0.003 0.000 0.227 139 S C 1.905 176.417 174.600 -0.147 0.000 1.026 139 S CA 0.844 58.999 58.200 -0.074 0.000 0.981 139 S CB -0.131 63.038 63.200 -0.051 0.000 0.818 139 S HN 0.282 nan 8.310 nan 0.000 0.472 140 I N 1.177 121.619 120.570 -0.213 0.000 2.226 140 I HA -0.171 3.997 4.170 -0.003 0.000 0.245 140 I C 2.652 178.389 176.117 -0.635 0.000 1.100 140 I CA 1.093 62.114 61.300 -0.465 0.000 1.374 140 I CB -0.249 37.476 38.000 -0.458 0.000 1.057 140 I HN 0.145 nan 8.210 nan 0.000 0.413 141 R N 1.410 121.717 120.500 -0.322 0.000 2.091 141 R HA -0.151 4.187 4.340 -0.003 0.000 0.238 141 R C 2.291 178.549 176.300 -0.071 0.000 1.136 141 R CA 1.656 57.667 56.100 -0.148 0.000 0.959 141 R CB -0.324 29.957 30.300 -0.031 0.000 0.856 141 R HN 0.200 nan 8.270 nan 0.000 0.437 142 R N -0.404 120.049 120.500 -0.078 0.000 2.075 142 R HA 0.000 4.339 4.340 -0.003 0.000 0.232 142 R C 2.334 178.626 176.300 -0.013 0.000 1.126 142 R CA 1.823 57.904 56.100 -0.031 0.000 0.963 142 R CB -0.406 29.874 30.300 -0.033 0.000 0.858 142 R HN 0.247 nan 8.270 nan 0.000 0.435 143 I N -0.094 120.438 120.570 -0.064 0.000 2.208 143 I HA -0.316 3.853 4.170 -0.003 0.000 0.245 143 I C 1.912 178.128 176.117 0.166 0.000 1.097 143 I CA 1.583 62.885 61.300 0.004 0.000 1.363 143 I CB -0.284 37.684 38.000 -0.054 0.000 1.051 143 I HN 0.168 nan 8.210 nan 0.000 0.413 144 F N 0.673 120.622 119.950 -0.003 0.000 2.146 144 F HA -0.219 4.306 4.527 -0.003 0.000 0.298 144 F C 2.358 178.154 175.800 -0.007 0.000 1.096 144 F CA 0.397 58.391 58.000 -0.009 0.000 1.275 144 F CB -0.297 38.692 39.000 -0.018 0.000 1.008 144 F HN 0.130 nan 8.300 nan 0.000 0.480 145 D N 0.682 121.195 120.400 0.188 0.000 2.144 145 D HA -0.128 4.510 4.640 -0.003 0.000 0.200 145 D C 2.179 178.522 176.300 0.071 0.000 0.978 145 D CA 1.206 55.267 54.000 0.102 0.000 0.833 145 D CB -0.437 40.405 40.800 0.070 0.000 0.961 145 D HN 0.193 nan 8.370 nan 0.000 0.470 146 A N 0.332 123.193 122.820 0.068 0.000 2.168 146 A HA -0.071 4.248 4.320 -0.003 0.000 0.215 146 A C 1.043 178.658 177.584 0.051 0.000 1.152 146 A CA 0.683 52.749 52.037 0.049 0.000 0.716 146 A CB -0.030 18.994 19.000 0.039 0.000 0.794 146 A HN 0.092 nan 8.150 nan 0.000 0.465 147 N N 0.210 118.951 118.700 0.070 0.000 2.644 147 N HA 0.075 4.814 4.740 -0.003 0.000 0.313 147 N C -0.452 175.075 175.510 0.028 0.000 1.863 147 N CA 0.041 53.122 53.050 0.051 0.000 0.918 147 N CB 0.718 39.246 38.487 0.068 0.000 1.320 147 N HN 0.226 nan 8.380 nan 0.000 0.490 148 T N 0.565 115.132 114.554 0.022 0.000 2.900 148 T HA 0.202 4.550 4.350 -0.003 0.000 0.307 148 T C 0.029 174.724 174.700 -0.009 0.000 1.065 148 T CA 0.427 62.529 62.100 0.003 0.000 1.105 148 T CB 0.726 69.600 68.868 0.010 0.000 0.979 148 T HN 0.168 nan 8.240 nan 0.000 0.544 149 K N 3.615 124.002 120.400 -0.022 0.000 2.395 149 K HA 0.479 4.798 4.320 -0.003 0.000 0.247 149 K C -2.761 173.829 176.600 -0.017 0.000 0.973 149 K CA -2.194 54.081 56.287 -0.020 0.000 0.828 149 K CB 1.589 34.071 32.500 -0.031 0.000 1.272 149 K HN 0.330 nan 8.250 nan 0.000 0.439 150 P HA 0.040 nan 4.420 nan 0.000 0.262 150 P C -0.504 176.790 177.300 -0.010 0.000 1.199 150 P CA 0.452 63.548 63.100 -0.008 0.000 0.763 150 P CB 0.296 31.993 31.700 -0.005 0.000 0.790 151 N N -0.576 118.120 118.700 -0.006 0.000 2.921 151 N HA -0.180 4.559 4.740 -0.003 0.000 0.205 151 N C 0.065 175.571 175.510 -0.007 0.000 0.945 151 N CA 0.550 53.599 53.050 -0.002 0.000 1.048 151 N CB -1.564 36.923 38.487 -0.000 0.000 0.981 151 N HN 0.319 nan 8.380 nan 0.000 0.590 152 L N 2.711 123.918 121.223 -0.027 0.000 2.513 152 L HA 0.275 4.614 4.340 -0.003 0.000 0.272 152 L C 0.347 177.183 176.870 -0.056 0.000 1.187 152 L CA 0.646 55.451 54.840 -0.059 0.000 0.895 152 L CB 0.074 42.081 42.059 -0.088 0.000 1.147 152 L HN 0.239 nan 8.230 nan 0.000 0.483 153 N N 5.339 123.997 118.700 -0.070 0.000 2.675 153 N HA 0.285 5.024 4.740 -0.003 0.000 0.254 153 N C -1.675 173.720 175.510 -0.192 0.000 1.224 153 N CA -0.340 52.681 53.050 -0.049 0.000 0.777 153 N CB 0.265 38.803 38.487 0.086 0.000 1.256 153 N HN 0.583 nan 8.380 nan 0.000 0.531 154 L N 1.850 122.939 121.223 -0.223 0.000 2.276 154 L HA 0.462 4.800 4.340 -0.003 0.000 0.286 154 L C 0.219 177.021 176.870 -0.114 0.000 1.061 154 L CA -0.636 54.025 54.840 -0.300 0.000 0.807 154 L CB 1.222 42.953 42.059 -0.545 0.000 1.177 154 L HN 0.220 nan 8.230 nan 0.000 0.429 155 Q N 3.074 122.767 119.800 -0.179 0.000 2.282 155 Q HA 0.508 4.846 4.340 -0.003 0.000 0.260 155 Q C -0.823 175.185 176.000 0.013 0.000 0.964 155 Q CA -0.654 55.112 55.803 -0.062 0.000 0.880 155 Q CB 3.021 31.689 28.738 -0.117 0.000 1.286 155 Q HN 0.326 nan 8.270 nan 0.000 0.445 156 V N 4.011 123.960 119.914 0.057 0.000 2.417 156 V HA 0.507 4.625 4.120 -0.003 0.000 0.291 156 V C -0.048 176.061 176.094 0.026 0.000 1.024 156 V CA -0.519 61.814 62.300 0.055 0.000 0.861 156 V CB 1.327 33.171 31.823 0.035 0.000 0.985 156 V HN 0.562 nan 8.190 nan 0.000 0.436 157 L N 2.951 124.186 121.223 0.021 0.000 2.323 157 L HA 0.658 4.996 4.340 -0.003 0.000 0.265 157 L C 0.066 176.956 176.870 0.034 0.000 1.012 157 L CA -0.512 54.340 54.840 0.020 0.000 0.820 157 L CB 2.303 44.377 42.059 0.025 0.000 1.334 157 L HN 0.614 nan 8.230 nan 0.000 0.427 158 S N 1.348 117.062 115.700 0.023 0.000 2.489 158 S HA 0.364 4.832 4.470 -0.003 0.000 0.291 158 S C -0.535 174.090 174.600 0.042 0.000 1.151 158 S CA -0.536 57.681 58.200 0.028 0.000 1.082 158 S CB 0.490 63.691 63.200 0.001 0.000 1.019 158 S HN 0.736 nan 8.310 nan 0.000 0.492 159 N N 4.977 123.715 118.700 0.064 0.000 2.722 159 N HA 0.302 5.040 4.740 -0.003 0.000 0.242 159 N C -3.068 172.427 175.510 -0.025 0.000 1.398 159 N CA -1.399 51.692 53.050 0.068 0.000 0.755 159 N CB 1.065 39.697 38.487 0.242 0.000 1.268 159 N HN 0.341 nan 8.380 nan 0.000 0.522 160 P HA 0.074 nan 4.420 nan 0.000 0.270 160 P C -0.600 176.385 177.300 -0.524 0.000 1.223 160 P CA 0.158 63.061 63.100 -0.329 0.000 0.785 160 P CB 0.769 32.205 31.700 -0.439 0.000 0.923 161 E N 0.298 120.181 120.200 -0.529 0.000 2.191 161 E HA 0.432 4.780 4.350 -0.003 0.000 0.274 161 E C -1.025 175.230 176.600 -0.575 0.000 0.948 161 E CA -0.282 55.864 56.400 -0.423 0.000 0.802 161 E CB 0.400 29.991 29.700 -0.182 0.000 1.137 161 E HN 0.252 nan 8.360 nan 0.000 0.397 162 F N 2.377 122.325 119.950 -0.003 0.000 2.746 162 F HA 0.233 4.758 4.527 -0.003 0.000 0.320 162 F C 0.014 175.824 175.800 0.017 0.000 1.097 162 F CA -0.565 57.435 58.000 -0.001 0.000 1.195 162 F CB -0.129 38.856 39.000 -0.024 0.000 1.056 162 F HN 0.361 nan 8.300 nan 0.000 0.562 163 L N 0.766 122.082 121.223 0.155 0.000 2.529 163 L HA 0.499 4.837 4.340 -0.003 0.000 0.287 163 L C 0.045 176.979 176.870 0.108 0.000 1.241 163 L CA -0.699 54.215 54.840 0.123 0.000 0.857 163 L CB -0.291 41.828 42.059 0.099 0.000 1.113 163 L HN 0.044 nan 8.230 nan 0.000 0.504 164 A N 2.409 125.292 122.820 0.104 0.000 2.317 164 A HA 0.540 4.858 4.320 -0.003 0.000 0.327 164 A C -0.036 177.603 177.584 0.093 0.000 1.178 164 A CA -0.710 51.385 52.037 0.097 0.000 0.817 164 A CB 0.218 19.288 19.000 0.117 0.000 1.189 164 A HN 0.863 nan 8.150 nan 0.000 0.489 165 E N 0.249 120.518 120.200 0.115 0.000 2.415 165 E HA 0.356 4.704 4.350 -0.003 0.000 0.262 165 E C 1.253 177.875 176.600 0.036 0.000 1.038 165 E CA 1.178 57.652 56.400 0.123 0.000 0.921 165 E CB 0.438 30.255 29.700 0.194 0.000 0.950 165 E HN 1.283 nan 8.360 nan 0.000 0.438 166 G N 1.939 110.751 108.800 0.019 0.000 2.320 166 G HA2 -0.330 3.628 3.960 -0.003 0.000 0.242 166 G HA3 -0.330 3.628 3.960 -0.003 0.000 0.242 166 G C 0.786 175.672 174.900 -0.024 0.000 1.033 166 G CA 0.596 45.673 45.100 -0.038 0.000 0.620 166 G HN 0.664 nan 8.290 nan 0.000 0.517 167 T N -2.451 112.108 114.554 0.008 0.000 3.380 167 T HA 0.742 5.090 4.350 -0.003 0.000 0.289 167 T C 1.727 176.451 174.700 0.041 0.000 1.012 167 T CA 1.077 63.190 62.100 0.022 0.000 0.944 167 T CB 0.820 69.710 68.868 0.037 0.000 1.172 167 T HN 1.364 nan 8.240 nan 0.000 0.502 168 A N 2.052 124.897 122.820 0.043 0.000 1.877 168 A HA 0.104 4.422 4.320 -0.003 0.000 0.216 168 A C 2.145 179.761 177.584 0.053 0.000 1.186 168 A CA 1.020 53.096 52.037 0.064 0.000 0.620 168 A CB -0.526 18.523 19.000 0.082 0.000 0.822 168 A HN 0.513 nan 8.150 nan 0.000 0.443 169 I N 0.272 120.857 120.570 0.024 0.000 2.252 169 I HA -0.209 3.959 4.170 -0.003 0.000 0.245 169 I C 3.032 179.169 176.117 0.034 0.000 1.102 169 I CA 1.940 63.245 61.300 0.009 0.000 1.385 169 I CB -1.614 36.368 38.000 -0.030 0.000 1.064 169 I HN 0.488 nan 8.210 nan 0.000 0.414 170 K N 0.708 121.131 120.400 0.038 0.000 2.026 170 K HA -0.206 4.113 4.320 -0.003 0.000 0.208 170 K C 1.756 178.406 176.600 0.084 0.000 1.048 170 K CA 2.007 58.327 56.287 0.055 0.000 0.929 170 K CB -1.128 31.399 32.500 0.045 0.000 0.713 170 K HN 0.344 nan 8.250 nan 0.000 0.439 171 D N 0.394 120.845 120.400 0.085 0.000 2.144 171 D HA -0.062 4.576 4.640 -0.003 0.000 0.199 171 D C 1.897 178.286 176.300 0.148 0.000 0.984 171 D CA 1.092 55.154 54.000 0.105 0.000 0.834 171 D CB -0.034 40.826 40.800 0.101 0.000 0.955 171 D HN 0.437 nan 8.370 nan 0.000 0.465 172 L N 0.214 121.532 121.223 0.157 0.000 2.131 172 L HA -0.025 4.314 4.340 -0.003 0.000 0.206 172 L C 2.234 179.330 176.870 0.377 0.000 1.087 172 L CA 0.835 55.818 54.840 0.238 0.000 0.767 172 L CB -0.081 42.075 42.059 0.160 0.000 0.917 172 L HN -0.093 nan 8.230 nan 0.000 0.441 173 K N -0.295 120.255 120.400 0.250 0.000 2.228 173 K HA -0.056 4.263 4.320 -0.003 0.000 0.202 173 K C 0.477 177.301 176.600 0.374 0.000 1.051 173 K CA 0.620 57.082 56.287 0.292 0.000 0.960 173 K CB 0.047 32.622 32.500 0.125 0.000 0.743 173 K HN 0.068 nan 8.250 nan 0.000 0.458 174 N N 0.672 119.519 118.700 0.244 0.000 2.687 174 N HA 0.128 4.866 4.740 -0.003 0.000 0.275 174 N C -2.916 172.661 175.510 0.111 0.000 1.789 174 N CA -1.833 51.317 53.050 0.166 0.000 0.806 174 N CB 0.748 39.305 38.487 0.117 0.000 1.256 174 N HN -0.128 nan 8.380 nan 0.000 0.500 175 P HA 0.212 nan 4.420 nan 0.000 0.271 175 P C 0.129 177.426 177.300 -0.005 0.000 1.216 175 P CA -0.064 63.072 63.100 0.060 0.000 0.776 175 P CB 1.403 33.139 31.700 0.060 0.000 0.881 176 D N 1.238 121.617 120.400 -0.035 0.000 2.123 176 D HA -0.115 4.524 4.640 -0.003 0.000 0.196 176 D C 1.099 177.328 176.300 -0.118 0.000 0.992 176 D CA 1.756 55.705 54.000 -0.084 0.000 0.833 176 D CB 0.158 40.883 40.800 -0.125 0.000 0.954 176 D HN 0.471 nan 8.370 nan 0.000 0.455 177 R N -1.061 119.355 120.500 -0.140 0.000 2.716 177 R HA 0.470 4.808 4.340 -0.003 0.000 0.271 177 R C -1.791 174.453 176.300 -0.094 0.000 1.028 177 R CA -0.789 55.227 56.100 -0.140 0.000 0.883 177 R CB 0.646 30.838 30.300 -0.181 0.000 1.250 177 R HN -0.166 nan 8.270 nan 0.000 0.465 178 V N 1.710 121.545 119.914 -0.133 0.000 2.459 178 V HA 0.516 4.634 4.120 -0.003 0.000 0.295 178 V C -0.740 175.296 176.094 -0.097 0.000 1.029 178 V CA -0.938 61.256 62.300 -0.178 0.000 0.874 178 V CB 1.571 33.109 31.823 -0.475 0.000 0.985 178 V HN 0.631 nan 8.190 nan 0.000 0.438 179 L N 6.728 127.955 121.223 0.007 0.000 2.333 179 L HA 0.698 5.036 4.340 -0.003 0.000 0.280 179 L C -0.786 176.071 176.870 -0.021 0.000 1.004 179 L CA 0.137 54.996 54.840 0.032 0.000 0.820 179 L CB 1.264 43.437 42.059 0.190 0.000 1.247 179 L HN 0.551 nan 8.230 nan 0.000 0.416 180 I N 4.436 124.988 120.570 -0.030 0.000 2.466 180 I HA 0.605 4.774 4.170 -0.003 0.000 0.289 180 I C 0.274 176.370 176.117 -0.035 0.000 1.026 180 I CA -0.580 60.714 61.300 -0.011 0.000 1.078 180 I CB 2.078 40.089 38.000 0.017 0.000 1.249 180 I HN 0.736 nan 8.210 nan 0.000 0.429 181 G N 3.401 112.175 108.800 -0.042 0.000 2.415 181 G HA2 0.778 4.736 3.960 -0.003 0.000 0.327 181 G HA3 0.778 4.736 3.960 -0.003 0.000 0.327 181 G C -0.612 174.237 174.900 -0.085 0.000 1.182 181 G CA -0.650 44.391 45.100 -0.098 0.000 0.924 181 G HN 0.851 nan 8.290 nan 0.000 0.470 182 G N 0.671 109.397 108.800 -0.123 0.000 2.649 182 G HA2 0.508 4.467 3.960 -0.003 0.000 0.290 182 G HA3 0.508 4.467 3.960 -0.003 0.000 0.290 182 G C -1.500 173.331 174.900 -0.114 0.000 1.426 182 G CA -0.793 44.257 45.100 -0.083 0.000 0.794 182 G HN 0.456 nan 8.290 nan 0.000 0.483 183 D N 0.230 120.602 120.400 -0.046 0.000 2.399 183 D HA 0.411 5.049 4.640 -0.003 0.000 0.241 183 D C 1.578 177.866 176.300 -0.019 0.000 1.133 183 D CA 0.604 54.594 54.000 -0.016 0.000 0.890 183 D CB 1.217 42.045 40.800 0.046 0.000 1.201 183 D HN 0.676 nan 8.370 nan 0.000 0.432 184 E N 0.921 121.116 120.200 -0.009 0.000 2.401 184 E HA -0.061 4.287 4.350 -0.003 0.000 0.199 184 E C 1.048 177.656 176.600 0.014 0.000 1.023 184 E CA 0.895 57.294 56.400 -0.002 0.000 0.859 184 E CB -0.889 28.818 29.700 0.013 0.000 0.780 184 E HN 0.581 nan 8.360 nan 0.000 0.523 185 T N -2.433 112.136 114.554 0.025 0.000 2.856 185 T HA 0.244 4.592 4.350 -0.003 0.000 0.306 185 T C -1.568 173.145 174.700 0.021 0.000 1.062 185 T CA -0.726 61.390 62.100 0.027 0.000 1.083 185 T CB 1.358 70.247 68.868 0.036 0.000 0.984 185 T HN -0.071 nan 8.240 nan 0.000 0.542 186 P HA -0.100 nan 4.420 nan 0.000 0.216 186 P C 1.631 178.944 177.300 0.021 0.000 1.153 186 P CA 0.923 64.033 63.100 0.016 0.000 0.858 186 P CB 0.084 31.791 31.700 0.012 0.000 0.789 187 E N -0.752 119.465 120.200 0.028 0.000 2.106 187 E HA -0.075 4.274 4.350 -0.003 0.000 0.192 187 E C 2.266 178.897 176.600 0.052 0.000 0.984 187 E CA 1.496 57.922 56.400 0.043 0.000 0.806 187 E CB -1.089 28.644 29.700 0.055 0.000 0.750 187 E HN 0.257 nan 8.360 nan 0.000 0.458 188 G N 1.032 109.855 108.800 0.039 0.000 2.402 188 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.216 188 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.216 188 G C 1.530 176.446 174.900 0.026 0.000 1.162 188 G CA 0.270 45.388 45.100 0.030 0.000 0.777 188 G HN 0.139 nan 8.290 nan 0.000 0.539 189 Q N 0.082 119.895 119.800 0.022 0.000 2.172 189 Q HA -0.038 4.300 4.340 -0.003 0.000 0.200 189 Q C 2.976 178.998 176.000 0.036 0.000 0.964 189 Q CA 1.589 57.404 55.803 0.020 0.000 0.855 189 Q CB -0.502 28.243 28.738 0.011 0.000 0.918 189 Q HN 0.569 nan 8.270 nan 0.000 0.444 190 R N 0.745 121.270 120.500 0.042 0.000 2.115 190 R HA 0.134 4.472 4.340 -0.003 0.000 0.230 190 R C 2.187 178.544 176.300 0.095 0.000 1.111 190 R CA 1.492 57.627 56.100 0.059 0.000 0.976 190 R CB -1.210 29.110 30.300 0.035 0.000 0.870 190 R HN 0.368 nan 8.270 nan 0.000 0.445 191 A N 0.413 123.286 122.820 0.089 0.000 1.873 191 A HA 0.030 4.348 4.320 -0.003 0.000 0.215 191 A C 2.557 180.191 177.584 0.083 0.000 1.186 191 A CA 1.596 53.688 52.037 0.091 0.000 0.616 191 A CB -0.519 18.509 19.000 0.046 0.000 0.823 191 A HN 0.311 nan 8.150 nan 0.000 0.442 192 V N -0.172 119.778 119.914 0.059 0.000 2.332 192 V HA -0.282 3.836 4.120 -0.003 0.000 0.248 192 V C 2.896 179.036 176.094 0.077 0.000 1.055 192 V CA 2.365 64.698 62.300 0.056 0.000 1.038 192 V CB -1.098 30.740 31.823 0.024 0.000 0.651 192 V HN 0.768 nan 8.190 nan 0.000 0.450 193 Q N -0.365 119.479 119.800 0.073 0.000 2.084 193 Q HA -0.172 4.166 4.340 -0.003 0.000 0.202 193 Q C 2.372 178.436 176.000 0.108 0.000 0.978 193 Q CA 1.903 57.752 55.803 0.077 0.000 0.844 193 Q CB -0.705 28.071 28.738 0.063 0.000 0.898 193 Q HN 0.806 nan 8.270 nan 0.000 0.426 194 A N 0.358 123.265 122.820 0.146 0.000 1.908 194 A HA -0.093 4.225 4.320 -0.003 0.000 0.218 194 A C 2.144 179.825 177.584 0.160 0.000 1.181 194 A CA 1.803 53.957 52.037 0.195 0.000 0.627 194 A CB -0.755 18.446 19.000 0.336 0.000 0.818 194 A HN 0.558 nan 8.150 nan 0.000 0.445 195 L N -0.379 120.934 121.223 0.150 0.000 2.072 195 L HA -0.106 4.232 4.340 -0.003 0.000 0.205 195 L C 2.508 179.517 176.870 0.231 0.000 1.079 195 L CA 1.844 56.785 54.840 0.168 0.000 0.752 195 L CB -0.895 41.279 42.059 0.190 0.000 0.906 195 L HN 0.487 nan 8.230 nan 0.000 0.436 196 C N -0.356 119.062 119.300 0.197 0.000 2.398 196 C HA -0.231 4.228 4.460 -0.003 0.000 0.276 196 C C 2.992 178.070 174.990 0.146 0.000 1.222 196 C CA 0.823 59.947 59.018 0.176 0.000 1.746 196 C CB -1.693 26.101 27.740 0.089 0.000 2.039 196 C HN 0.709 nan 8.230 nan 0.000 0.470 197 A N 0.168 123.059 122.820 0.118 0.000 1.986 197 A HA -0.141 4.177 4.320 -0.003 0.000 0.220 197 A C 2.247 179.957 177.584 0.210 0.000 1.171 197 A CA 2.384 54.487 52.037 0.109 0.000 0.640 197 A CB -0.692 18.365 19.000 0.096 0.000 0.811 197 A HN 0.422 nan 8.150 nan 0.000 0.451 198 V N -1.706 118.310 119.914 0.171 0.000 2.244 198 V HA -0.289 3.830 4.120 -0.003 0.000 0.244 198 V C 2.321 178.507 176.094 0.153 0.000 1.042 198 V CA 2.053 64.438 62.300 0.143 0.000 1.006 198 V CB -1.169 30.601 31.823 -0.090 0.000 0.641 198 V HN 0.677 nan 8.190 nan 0.000 0.446 199 Y N 0.630 120.942 120.300 0.020 0.000 2.224 199 Y HA -0.205 4.343 4.550 -0.003 0.000 0.289 199 Y C 2.579 178.223 175.900 -0.426 0.000 1.146 199 Y CA 1.604 59.418 58.100 -0.478 0.000 1.182 199 Y CB -0.299 37.925 38.460 -0.393 0.000 0.983 199 Y HN 0.315 nan 8.280 nan 0.000 0.524 200 E N -0.758 119.448 120.200 0.010 0.000 2.396 200 E HA -0.230 4.119 4.350 -0.003 0.000 0.200 200 E C 1.352 177.970 176.600 0.029 0.000 1.023 200 E CA 0.952 57.341 56.400 -0.018 0.000 0.857 200 E CB -0.233 29.455 29.700 -0.021 0.000 0.775 200 E HN 0.667 nan 8.360 nan 0.000 0.525 201 H N -1.292 117.848 119.070 0.116 0.000 2.489 201 H HA -0.149 4.406 4.556 -0.003 0.000 0.293 201 H C 1.288 176.831 175.328 0.360 0.000 1.066 201 H CA 1.756 57.948 56.048 0.240 0.000 1.305 201 H CB -0.065 29.894 29.762 0.328 0.000 1.386 201 H HN 0.521 nan 8.280 nan 0.000 0.551 202 W N -2.463 118.938 121.300 0.168 0.000 1.526 202 W HA 0.443 5.101 4.660 -0.002 0.000 0.218 202 W C -1.502 175.084 176.519 0.111 0.000 0.797 202 W CA -0.171 57.246 57.345 0.121 0.000 0.997 202 W CB 0.426 29.957 29.460 0.119 0.000 0.926 202 W HN -0.303 nan 8.180 nan 0.000 0.483 203 V N 3.667 123.369 119.914 -0.353 0.000 2.495 203 V HA 0.468 4.587 4.120 -0.003 0.000 0.298 203 V C -1.951 174.057 176.094 -0.143 0.000 1.031 203 V CA -2.130 59.985 62.300 -0.308 0.000 0.871 203 V CB 1.528 33.063 31.823 -0.480 0.000 0.988 203 V HN -0.261 nan 8.190 nan 0.000 0.432 204 P HA 0.141 nan 4.420 nan 0.000 0.266 204 P C 0.508 177.767 177.300 -0.068 0.000 1.195 204 P CA -0.269 62.798 63.100 -0.055 0.000 0.768 204 P CB 0.685 32.362 31.700 -0.038 0.000 0.838 205 R N 3.399 123.868 120.500 -0.051 0.000 2.120 205 R HA -0.168 4.170 4.340 -0.003 0.000 0.234 205 R C 2.236 178.505 176.300 -0.052 0.000 1.123 205 R CA 2.386 58.456 56.100 -0.048 0.000 0.975 205 R CB -1.430 28.850 30.300 -0.034 0.000 0.866 205 R HN 0.574 nan 8.270 nan 0.000 0.446 206 E N 0.925 121.096 120.200 -0.048 0.000 2.204 206 E HA -0.157 4.191 4.350 -0.003 0.000 0.195 206 E C 1.607 178.170 176.600 -0.062 0.000 0.990 206 E CA 1.691 58.062 56.400 -0.049 0.000 0.821 206 E CB -0.523 29.152 29.700 -0.041 0.000 0.750 206 E HN 0.576 nan 8.360 nan 0.000 0.477 207 K N -0.907 119.449 120.400 -0.073 0.000 2.404 207 K HA 0.297 4.615 4.320 -0.003 0.000 0.194 207 K C 0.007 176.540 176.600 -0.111 0.000 1.023 207 K CA -0.146 56.087 56.287 -0.091 0.000 1.094 207 K CB 0.331 32.776 32.500 -0.091 0.000 0.841 207 K HN 0.355 nan 8.250 nan 0.000 0.523 208 I N 2.518 123.026 120.570 -0.103 0.000 2.307 208 I HA 0.168 4.336 4.170 -0.003 0.000 0.289 208 I C -0.397 175.670 176.117 -0.083 0.000 1.021 208 I CA -0.564 60.670 61.300 -0.111 0.000 1.224 208 I CB 0.872 38.814 38.000 -0.096 0.000 1.376 208 I HN -0.122 nan 8.210 nan 0.000 0.470 209 L N 6.367 127.540 121.223 -0.084 0.000 2.307 209 L HA 0.539 4.877 4.340 -0.003 0.000 0.282 209 L C 0.331 177.166 176.870 -0.058 0.000 1.051 209 L CA -0.466 54.333 54.840 -0.068 0.000 0.804 209 L CB 1.630 43.647 42.059 -0.070 0.000 1.197 209 L HN 0.590 nan 8.230 nan 0.000 0.431 210 T N -1.212 113.309 114.554 -0.055 0.000 2.863 210 T HA 0.725 5.074 4.350 -0.003 0.000 0.285 210 T C -0.405 174.250 174.700 -0.074 0.000 1.009 210 T CA -0.586 61.481 62.100 -0.054 0.000 0.989 210 T CB 2.479 71.323 68.868 -0.040 0.000 1.004 210 T HN 0.682 nan 8.240 nan 0.000 0.455 211 T N 1.189 115.683 114.554 -0.100 0.000 2.647 211 T HA 0.475 4.823 4.350 -0.003 0.000 0.302 211 T C -1.247 173.315 174.700 -0.230 0.000 1.389 211 T CA -0.576 61.434 62.100 -0.150 0.000 1.037 211 T CB 0.669 69.446 68.868 -0.151 0.000 1.755 211 T HN 1.008 nan 8.240 nan 0.000 0.467 212 N N -0.059 118.409 118.700 -0.387 0.000 2.434 212 N HA 0.295 5.034 4.740 -0.003 0.000 0.266 212 N C 1.252 176.372 175.510 -0.651 0.000 1.223 212 N CA 0.295 52.945 53.050 -0.667 0.000 0.972 212 N CB 0.307 38.067 38.487 -1.212 0.000 1.207 212 N HN 0.715 nan 8.380 nan 0.000 0.525 213 T N -3.662 110.510 114.554 -0.637 0.000 2.915 213 T HA -0.108 4.241 4.350 -0.003 0.000 0.269 213 T C 1.171 175.821 174.700 -0.083 0.000 1.071 213 T CA 1.010 62.980 62.100 -0.217 0.000 1.132 213 T CB -0.652 68.215 68.868 -0.001 0.000 0.878 213 T HN 0.802 nan 8.240 nan 0.000 0.479 214 W N 1.659 122.960 121.300 0.003 0.000 2.494 214 W HA 0.363 5.022 4.660 -0.003 0.000 0.286 214 W C 2.177 178.699 176.519 0.004 0.000 1.218 214 W CA 0.347 57.693 57.345 0.002 0.000 1.313 214 W CB -0.563 28.898 29.460 0.001 0.000 1.105 214 W HN 0.047 nan 8.180 nan 0.000 0.561 215 S N 0.786 116.394 115.700 -0.153 0.000 2.382 215 S HA -0.256 4.212 4.470 -0.003 0.000 0.228 215 S C 1.973 176.546 174.600 -0.045 0.000 1.027 215 S CA 1.634 59.794 58.200 -0.067 0.000 0.991 215 S CB -0.813 62.302 63.200 -0.141 0.000 0.823 215 S HN 0.402 nan 8.310 nan 0.000 0.469 216 S N 1.361 117.013 115.700 -0.080 0.000 2.356 216 S HA -0.150 4.318 4.470 -0.003 0.000 0.223 216 S C 1.858 176.464 174.600 0.009 0.000 1.032 216 S CA 1.270 59.451 58.200 -0.031 0.000 1.005 216 S CB -0.321 62.847 63.200 -0.053 0.000 0.867 216 S HN 0.561 nan 8.310 nan 0.000 0.449 217 E N 0.287 120.501 120.200 0.023 0.000 2.058 217 E HA -0.158 4.190 4.350 -0.003 0.000 0.194 217 E C 2.051 178.677 176.600 0.042 0.000 0.997 217 E CA 1.391 57.815 56.400 0.039 0.000 0.801 217 E CB -0.264 29.482 29.700 0.075 0.000 0.746 217 E HN 0.380 nan 8.360 nan 0.000 0.450 218 L N 0.694 121.952 121.223 0.058 0.000 2.093 218 L HA -0.100 4.238 4.340 -0.003 0.000 0.208 218 L C 2.056 178.943 176.870 0.028 0.000 1.085 218 L CA 1.645 56.514 54.840 0.047 0.000 0.755 218 L CB -0.350 41.752 42.059 0.071 0.000 0.904 218 L HN -0.077 nan 8.230 nan 0.000 0.435 219 S N -0.299 115.422 115.700 0.035 0.000 2.383 219 S HA -0.216 4.252 4.470 -0.003 0.000 0.229 219 S C 1.926 176.581 174.600 0.092 0.000 1.030 219 S CA 1.513 59.736 58.200 0.037 0.000 1.002 219 S CB -0.329 62.897 63.200 0.044 0.000 0.829 219 S HN 0.397 nan 8.310 nan 0.000 0.467 220 K N 1.917 122.385 120.400 0.112 0.000 2.057 220 K HA 0.097 4.415 4.320 -0.003 0.000 0.206 220 K C 1.808 178.451 176.600 0.071 0.000 1.050 220 K CA 1.201 57.567 56.287 0.133 0.000 0.935 220 K CB -0.712 31.770 32.500 -0.029 0.000 0.715 220 K HN 0.324 nan 8.250 nan 0.000 0.439 221 L N 0.098 121.329 121.223 0.013 0.000 2.017 221 L HA -0.122 4.216 4.340 -0.003 0.000 0.208 221 L C 2.508 179.320 176.870 -0.097 0.000 1.073 221 L CA 1.393 56.211 54.840 -0.037 0.000 0.745 221 L CB -0.742 41.288 42.059 -0.049 0.000 0.894 221 L HN 0.283 nan 8.230 nan 0.000 0.432 222 A N 0.025 122.798 122.820 -0.078 0.000 1.902 222 A HA -0.158 4.160 4.320 -0.003 0.000 0.217 222 A C 2.540 180.127 177.584 0.006 0.000 1.181 222 A CA 1.706 53.697 52.037 -0.077 0.000 0.623 222 A CB -0.673 18.323 19.000 -0.007 0.000 0.818 222 A HN 0.409 nan 8.150 nan 0.000 0.443 223 A N 0.283 123.095 122.820 -0.013 0.000 1.877 223 A HA -0.217 4.101 4.320 -0.003 0.000 0.216 223 A C 1.939 179.524 177.584 0.002 0.000 1.186 223 A CA 1.992 54.016 52.037 -0.022 0.000 0.620 223 A CB -0.679 18.331 19.000 0.017 0.000 0.822 223 A HN 0.524 nan 8.150 nan 0.000 0.443 224 N N 0.293 119.002 118.700 0.016 0.000 2.166 224 N HA -0.074 4.664 4.740 -0.003 0.000 0.186 224 N C 1.835 177.140 175.510 -0.343 0.000 1.019 224 N CA 1.544 54.560 53.050 -0.057 0.000 0.856 224 N CB -0.550 38.010 38.487 0.123 0.000 0.993 224 N HN 0.467 nan 8.380 nan 0.000 0.426 225 A N 0.088 122.745 122.820 -0.272 0.000 1.877 225 A HA -0.101 4.218 4.320 -0.003 0.000 0.216 225 A C 2.027 179.518 177.584 -0.156 0.000 1.186 225 A CA 1.055 52.856 52.037 -0.393 0.000 0.620 225 A CB -0.973 17.463 19.000 -0.940 0.000 0.822 225 A HN 0.206 nan 8.150 nan 0.000 0.443 226 F N -0.032 119.815 119.950 -0.173 0.000 2.134 226 F HA -0.132 4.394 4.527 -0.003 0.000 0.299 226 F C 2.150 177.889 175.800 -0.102 0.000 1.097 226 F CA 1.489 59.492 58.000 0.006 0.000 1.264 226 F CB -0.460 38.538 39.000 -0.003 0.000 1.001 226 F HN 0.100 nan 8.300 nan 0.000 0.479 227 L N -0.727 120.450 121.223 -0.077 0.000 1.994 227 L HA -0.229 4.110 4.340 -0.003 0.000 0.208 227 L C 2.727 179.425 176.870 -0.288 0.000 1.071 227 L CA 1.346 56.054 54.840 -0.219 0.000 0.745 227 L CB -1.108 40.764 42.059 -0.313 0.000 0.892 227 L HN 0.115 nan 8.230 nan 0.000 0.431 228 A N -0.698 121.627 122.820 -0.826 0.000 1.940 228 A HA -0.296 4.022 4.320 -0.003 0.000 0.219 228 A C 2.265 179.688 177.584 -0.268 0.000 1.176 228 A CA 1.929 53.397 52.037 -0.948 0.000 0.631 228 A CB -0.641 17.607 19.000 -1.254 0.000 0.814 228 A HN 0.527 nan 8.150 nan 0.000 0.446 229 Q N -0.469 119.263 119.800 -0.114 0.000 2.124 229 Q HA -0.205 4.133 4.340 -0.003 0.000 0.202 229 Q C 2.246 178.268 176.000 0.036 0.000 0.977 229 Q CA 1.614 57.424 55.803 0.011 0.000 0.850 229 Q CB -0.104 28.664 28.738 0.050 0.000 0.901 229 Q HN 0.691 nan 8.270 nan 0.000 0.429 230 R N -0.155 120.387 120.500 0.070 0.000 2.096 230 R HA -0.100 4.238 4.340 -0.003 0.000 0.235 230 R C 2.299 178.679 176.300 0.134 0.000 1.127 230 R CA 1.514 57.687 56.100 0.120 0.000 0.968 230 R CB -0.246 30.169 30.300 0.192 0.000 0.861 230 R HN 0.354 nan 8.270 nan 0.000 0.440 231 I N 0.021 120.689 120.570 0.163 0.000 2.202 231 I HA -0.241 3.927 4.170 -0.003 0.000 0.242 231 I C 2.200 178.423 176.117 0.176 0.000 1.091 231 I CA 1.188 62.592 61.300 0.173 0.000 1.368 231 I CB -0.240 37.913 38.000 0.256 0.000 1.058 231 I HN 0.046 nan 8.210 nan 0.000 0.410 232 S N 0.151 115.979 115.700 0.213 0.000 2.382 232 S HA -0.155 4.314 4.470 -0.003 0.000 0.228 232 S C 2.240 176.890 174.600 0.083 0.000 1.027 232 S CA 1.502 59.801 58.200 0.165 0.000 0.991 232 S CB -0.155 63.156 63.200 0.185 0.000 0.823 232 S HN 0.355 nan 8.310 nan 0.000 0.469 233 S N 1.187 116.922 115.700 0.059 0.000 2.356 233 S HA -0.030 4.438 4.470 -0.003 0.000 0.223 233 S C 1.814 176.438 174.600 0.040 0.000 1.032 233 S CA 0.983 59.201 58.200 0.028 0.000 1.005 233 S CB -0.298 62.911 63.200 0.015 0.000 0.867 233 S HN 0.404 nan 8.310 nan 0.000 0.449 234 I N 2.470 123.072 120.570 0.053 0.000 2.439 234 I HA -0.083 4.085 4.170 -0.003 0.000 0.251 234 I C 1.598 177.738 176.117 0.039 0.000 1.139 234 I CA 1.021 62.347 61.300 0.044 0.000 1.438 234 I CB -0.327 37.700 38.000 0.045 0.000 1.085 234 I HN 0.117 nan 8.210 nan 0.000 0.427 235 N N 0.235 118.963 118.700 0.047 0.000 2.166 235 N HA -0.171 4.567 4.740 -0.003 0.000 0.186 235 N C 2.139 177.684 175.510 0.058 0.000 1.019 235 N CA 1.623 54.695 53.050 0.037 0.000 0.856 235 N CB -0.579 37.926 38.487 0.030 0.000 0.993 235 N HN 0.540 nan 8.380 nan 0.000 0.426 236 S N 0.678 116.420 115.700 0.070 0.000 2.382 236 S HA -0.066 4.402 4.470 -0.003 0.000 0.228 236 S C 1.888 176.526 174.600 0.063 0.000 1.027 236 S CA 0.659 58.908 58.200 0.082 0.000 0.991 236 S CB -0.298 62.928 63.200 0.043 0.000 0.823 236 S HN 0.089 nan 8.310 nan 0.000 0.469 237 I N 3.278 123.874 120.570 0.043 0.000 2.315 237 I HA -0.085 4.083 4.170 -0.003 0.000 0.248 237 I C 3.003 179.142 176.117 0.036 0.000 1.117 237 I CA 1.403 62.723 61.300 0.034 0.000 1.404 237 I CB -1.950 36.065 38.000 0.026 0.000 1.071 237 I HN 0.625 nan 8.210 nan 0.000 0.419 238 S N 1.789 117.511 115.700 0.036 0.000 2.370 238 S HA -0.189 4.280 4.470 -0.003 0.000 0.226 238 S C 2.280 176.906 174.600 0.043 0.000 1.033 238 S CA 1.295 59.514 58.200 0.032 0.000 1.011 238 S CB -0.617 62.594 63.200 0.020 0.000 0.852 238 S HN 0.391 nan 8.310 nan 0.000 0.457 239 A N 1.856 124.713 122.820 0.062 0.000 1.877 239 A HA 0.134 4.452 4.320 -0.003 0.000 0.216 239 A C 2.377 180.002 177.584 0.070 0.000 1.186 239 A CA 1.482 53.569 52.037 0.083 0.000 0.620 239 A CB -0.948 18.154 19.000 0.170 0.000 0.822 239 A HN 0.541 nan 8.150 nan 0.000 0.443 240 L N -0.807 120.452 121.223 0.059 0.000 2.083 240 L HA -0.257 4.081 4.340 -0.003 0.000 0.209 240 L C 2.736 179.626 176.870 0.033 0.000 1.083 240 L CA 1.341 56.205 54.840 0.041 0.000 0.752 240 L CB -0.486 41.591 42.059 0.030 0.000 0.899 240 L HN 0.524 nan 8.230 nan 0.000 0.433 241 C N -0.172 119.147 119.300 0.031 0.000 2.413 241 C HA -0.175 4.283 4.460 -0.003 0.000 0.276 241 C C 2.601 177.608 174.990 0.029 0.000 1.236 241 C CA 0.849 59.882 59.018 0.025 0.000 1.735 241 C CB -0.804 26.949 27.740 0.022 0.000 2.031 241 C HN 0.529 nan 8.230 nan 0.000 0.474 242 E N 0.830 121.052 120.200 0.037 0.000 2.118 242 E HA -0.192 4.156 4.350 -0.003 0.000 0.195 242 E C 2.214 178.837 176.600 0.038 0.000 0.992 242 E CA 1.494 57.918 56.400 0.041 0.000 0.804 242 E CB -0.235 29.495 29.700 0.050 0.000 0.741 242 E HN 0.701 nan 8.360 nan 0.000 0.458 243 A N 0.634 123.476 122.820 0.038 0.000 2.067 243 A HA -0.068 4.250 4.320 -0.003 0.000 0.217 243 A C 2.133 179.732 177.584 0.026 0.000 1.156 243 A CA 1.501 53.558 52.037 0.033 0.000 0.683 243 A CB -0.198 18.824 19.000 0.036 0.000 0.808 243 A HN 0.337 nan 8.150 nan 0.000 0.455 244 T N -6.093 108.475 114.554 0.023 0.000 3.040 244 T HA 0.435 4.783 4.350 -0.003 0.000 0.266 244 T C 1.242 175.952 174.700 0.016 0.000 1.005 244 T CA 1.027 63.138 62.100 0.018 0.000 0.906 244 T CB 0.336 69.213 68.868 0.015 0.000 1.082 244 T HN 1.589 nan 8.240 nan 0.000 0.531 245 G N 1.378 110.189 108.800 0.018 0.000 2.148 245 G HA2 -0.014 3.945 3.960 -0.003 0.000 0.254 245 G HA3 -0.014 3.945 3.960 -0.003 0.000 0.254 245 G C 0.325 175.231 174.900 0.009 0.000 0.981 245 G CA -0.013 45.096 45.100 0.014 0.000 0.670 245 G HN 1.183 nan 8.290 nan 0.000 0.528 246 A N -0.646 122.181 122.820 0.010 0.000 2.257 246 A HA 0.673 4.991 4.320 -0.003 0.000 0.289 246 A C 0.022 177.609 177.584 0.004 0.000 1.095 246 A CA 0.344 52.385 52.037 0.006 0.000 0.836 246 A CB 0.833 19.838 19.000 0.008 0.000 1.111 246 A HN 0.459 nan 8.150 nan 0.000 0.497 247 D N 0.027 120.426 120.400 -0.002 0.000 2.391 247 D HA 0.298 4.936 4.640 -0.003 0.000 0.245 247 D C 0.588 176.886 176.300 -0.003 0.000 1.069 247 D CA -0.298 53.696 54.000 -0.009 0.000 0.831 247 D CB 1.765 42.551 40.800 -0.023 0.000 1.204 247 D HN 0.133 nan 8.370 nan 0.000 0.503 248 V N 4.329 124.243 119.914 0.000 0.000 2.626 248 V HA -0.120 3.999 4.120 -0.003 0.000 0.252 248 V C 1.630 177.726 176.094 0.002 0.000 1.067 248 V CA 1.664 63.967 62.300 0.006 0.000 1.081 248 V CB -0.180 31.649 31.823 0.010 0.000 0.686 248 V HN 0.528 nan 8.190 nan 0.000 0.468 249 E N -0.071 120.125 120.200 -0.006 0.000 2.107 249 E HA -0.184 4.164 4.350 -0.003 0.000 0.191 249 E C 2.112 178.710 176.600 -0.003 0.000 0.982 249 E CA 1.346 57.742 56.400 -0.006 0.000 0.809 249 E CB -0.084 29.606 29.700 -0.016 0.000 0.756 249 E HN 0.755 nan 8.360 nan 0.000 0.459 250 E N 0.432 120.629 120.200 -0.005 0.000 2.112 250 E HA -0.073 4.275 4.350 -0.003 0.000 0.190 250 E C 2.247 178.849 176.600 0.004 0.000 0.979 250 E CA 0.690 57.089 56.400 -0.002 0.000 0.814 250 E CB 0.132 29.828 29.700 -0.006 0.000 0.762 250 E HN 0.006 nan 8.360 nan 0.000 0.460 251 V N 1.635 121.553 119.914 0.005 0.000 2.358 251 V HA -0.255 3.863 4.120 -0.003 0.000 0.246 251 V C 2.383 178.485 176.094 0.014 0.000 1.047 251 V CA 1.813 64.119 62.300 0.010 0.000 1.035 251 V CB -0.718 31.111 31.823 0.011 0.000 0.658 251 V HN 0.295 nan 8.190 nan 0.000 0.452 252 A N -0.063 122.766 122.820 0.014 0.000 1.908 252 A HA -0.241 4.077 4.320 -0.003 0.000 0.218 252 A C 2.405 180.001 177.584 0.021 0.000 1.181 252 A CA 2.592 54.642 52.037 0.020 0.000 0.627 252 A CB -0.996 18.016 19.000 0.020 0.000 0.818 252 A HN 0.512 nan 8.150 nan 0.000 0.445 253 T N 0.294 114.858 114.554 0.016 0.000 2.708 253 T HA -0.027 4.321 4.350 -0.003 0.000 0.266 253 T C 2.258 176.967 174.700 0.016 0.000 1.037 253 T CA 1.708 63.817 62.100 0.015 0.000 1.146 253 T CB -0.514 68.361 68.868 0.010 0.000 0.865 253 T HN 0.611 nan 8.240 nan 0.000 0.435 254 A N 1.156 123.984 122.820 0.013 0.000 1.877 254 A HA -0.036 4.283 4.320 -0.003 0.000 0.216 254 A C 2.312 179.906 177.584 0.016 0.000 1.186 254 A CA 1.325 53.370 52.037 0.013 0.000 0.620 254 A CB -0.886 18.120 19.000 0.010 0.000 0.822 254 A HN 0.505 nan 8.150 nan 0.000 0.443 255 I N -0.223 120.358 120.570 0.018 0.000 2.163 255 I HA -0.253 3.915 4.170 -0.003 0.000 0.243 255 I C 2.618 178.751 176.117 0.026 0.000 1.085 255 I CA 1.380 62.693 61.300 0.022 0.000 1.347 255 I CB -0.546 37.470 38.000 0.026 0.000 1.044 255 I HN 0.410 nan 8.210 nan 0.000 0.408 256 G N -0.033 108.784 108.800 0.029 0.000 2.509 256 G HA2 -0.156 3.803 3.960 -0.003 0.000 0.218 256 G HA3 -0.156 3.803 3.960 -0.003 0.000 0.218 256 G C 1.648 176.564 174.900 0.027 0.000 1.124 256 G CA 0.163 45.283 45.100 0.033 0.000 0.776 256 G HN 0.267 nan 8.290 nan 0.000 0.547 257 M N 0.485 120.098 119.600 0.022 0.000 2.562 257 M HA 0.061 4.539 4.480 -0.003 0.000 0.257 257 M C 0.474 176.784 176.300 0.016 0.000 1.099 257 M CA 0.222 55.532 55.300 0.018 0.000 1.099 257 M CB 0.137 32.746 32.600 0.014 0.000 1.427 257 M HN -0.010 nan 8.290 nan 0.000 0.489 258 D N 1.449 121.860 120.400 0.018 0.000 2.346 258 D HA -0.003 4.636 4.640 -0.003 0.000 0.260 258 D C 0.672 176.983 176.300 0.018 0.000 1.252 258 D CA 0.426 54.436 54.000 0.017 0.000 0.895 258 D CB 0.842 41.654 40.800 0.019 0.000 1.097 258 D HN 0.306 nan 8.370 nan 0.000 0.489 259 Q N 2.753 122.561 119.800 0.014 0.000 2.437 259 Q HA -0.097 4.241 4.340 -0.003 0.000 0.210 259 Q C 1.506 177.514 176.000 0.013 0.000 0.972 259 Q CA 0.746 56.557 55.803 0.012 0.000 0.903 259 Q CB 0.356 29.099 28.738 0.008 0.000 0.967 259 Q HN 0.434 nan 8.270 nan 0.000 0.486 260 R N -0.133 120.376 120.500 0.015 0.000 2.119 260 R HA 0.025 4.363 4.340 -0.003 0.000 0.222 260 R C 1.932 178.249 176.300 0.029 0.000 1.088 260 R CA 0.812 56.923 56.100 0.019 0.000 0.984 260 R CB 0.083 30.394 30.300 0.019 0.000 0.884 260 R HN 0.239 nan 8.270 nan 0.000 0.447 261 I N -0.174 120.415 120.570 0.032 0.000 2.339 261 I HA 0.093 4.261 4.170 -0.003 0.000 0.245 261 I C 1.018 177.161 176.117 0.044 0.000 1.096 261 I CA 0.645 61.971 61.300 0.043 0.000 1.408 261 I CB -0.352 37.673 38.000 0.041 0.000 1.092 261 I HN 0.286 nan 8.210 nan 0.000 0.423 262 G N 2.247 111.068 108.800 0.035 0.000 2.758 262 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.686 262 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.686 262 G C -0.105 174.825 174.900 0.049 0.000 1.389 262 G CA 0.030 45.151 45.100 0.035 0.000 0.845 262 G HN 0.499 nan 8.290 nan 0.000 0.572 263 N N -0.887 117.843 118.700 0.050 0.000 2.203 263 N HA 0.165 4.904 4.740 -0.003 0.000 0.207 263 N C 0.305 175.866 175.510 0.084 0.000 1.130 263 N CA 0.057 53.142 53.050 0.058 0.000 0.861 263 N CB 0.547 39.060 38.487 0.043 0.000 1.005 263 N HN 0.517 nan 8.380 nan 0.000 0.507 264 K N 0.271 120.737 120.400 0.110 0.000 2.098 264 K HA 0.272 4.590 4.320 -0.003 0.000 0.258 264 K C -0.262 176.524 176.600 0.309 0.000 0.973 264 K CA -0.830 55.570 56.287 0.188 0.000 0.898 264 K CB 0.296 32.895 32.500 0.165 0.000 1.057 264 K HN 0.030 nan 8.250 nan 0.000 0.447 265 F N 0.278 120.255 119.950 0.045 0.000 3.091 265 F HA -0.218 4.307 4.527 -0.003 0.000 0.288 265 F C 0.195 176.026 175.800 0.053 0.000 0.907 265 F CA 0.364 58.400 58.000 0.059 0.000 1.028 265 F CB -1.475 37.566 39.000 0.069 0.000 1.022 265 F HN 0.421 nan 8.300 nan 0.000 0.665 266 L N -0.635 120.657 121.223 0.114 0.000 3.218 266 L HA 0.141 4.480 4.340 -0.003 0.000 0.279 266 L C 0.301 177.182 176.870 0.019 0.000 1.287 266 L CA -0.130 54.751 54.840 0.068 0.000 1.024 266 L CB 0.368 42.469 42.059 0.069 0.000 1.409 266 L HN -0.162 nan 8.230 nan 0.000 0.580 267 K N 0.953 121.337 120.400 -0.026 0.000 2.268 267 K HA 0.668 4.986 4.320 -0.003 0.000 0.276 267 K C 0.418 176.991 176.600 -0.045 0.000 1.080 267 K CA -0.391 55.870 56.287 -0.044 0.000 0.910 267 K CB 1.487 33.941 32.500 -0.077 0.000 1.163 267 K HN 0.299 nan 8.250 nan 0.000 0.465 268 A N 2.219 125.024 122.820 -0.025 0.000 2.425 268 A HA 0.578 4.896 4.320 -0.003 0.000 0.242 268 A C 0.529 178.080 177.584 -0.055 0.000 1.077 268 A CA 0.111 52.133 52.037 -0.025 0.000 0.781 268 A CB 0.116 19.109 19.000 -0.012 0.000 1.020 268 A HN 1.020 nan 8.150 nan 0.000 0.494 269 S N -0.159 115.495 115.700 -0.078 0.000 2.643 269 S HA 0.371 4.839 4.470 -0.003 0.000 0.270 269 S C 0.471 174.940 174.600 -0.218 0.000 1.166 269 S CA 0.102 58.221 58.200 -0.135 0.000 0.815 269 S CB 0.815 63.953 63.200 -0.104 0.000 1.139 269 S HN 1.725 nan 8.310 nan 0.000 0.472 270 V N 0.679 120.382 119.914 -0.353 0.000 2.469 270 V HA 0.375 4.494 4.120 -0.003 0.000 0.251 270 V C 0.981 176.910 176.094 -0.275 0.000 1.064 270 V CA 2.528 64.538 62.300 -0.483 0.000 1.066 270 V CB -0.395 31.015 31.823 -0.690 0.000 0.667 270 V HN 1.822 nan 8.190 nan 0.000 0.461 271 G N -1.091 107.587 108.800 -0.203 0.000 2.358 271 G HA2 0.279 4.237 3.960 -0.003 0.000 0.303 271 G HA3 0.279 4.237 3.960 -0.003 0.000 0.303 271 G C -0.851 173.980 174.900 -0.115 0.000 1.537 271 G CA -0.451 44.521 45.100 -0.214 0.000 0.928 271 G HN 0.744 nan 8.290 nan 0.000 0.656 272 F N 0.738 120.701 119.950 0.022 0.000 2.484 272 F HA 0.761 5.286 4.527 -0.003 0.000 0.360 272 F C 0.730 176.578 175.800 0.080 0.000 1.101 272 F CA -0.307 57.751 58.000 0.097 0.000 1.251 272 F CB 0.861 40.013 39.000 0.253 0.000 1.132 272 F HN 0.725 nan 8.300 nan 0.000 0.570 273 G N 0.346 109.352 108.800 0.345 0.000 3.212 273 G HA2 0.697 4.655 3.960 -0.003 0.000 0.188 273 G HA3 0.697 4.655 3.960 -0.003 0.000 0.188 273 G C -0.271 174.646 174.900 0.029 0.000 1.254 273 G CA -0.738 44.488 45.100 0.210 0.000 0.957 273 G HN 1.649 nan 8.290 nan 0.000 0.596 274 G N -1.838 106.644 108.800 -0.529 0.000 2.663 274 G HA2 0.243 4.201 3.960 -0.003 0.000 0.686 274 G HA3 0.243 4.201 3.960 -0.003 0.000 0.686 274 G C 0.928 175.456 174.900 -0.620 0.000 1.246 274 G CA 0.621 44.902 45.100 -1.365 0.000 0.795 274 G HN 1.834 nan 8.290 nan 0.000 0.627 275 S N -1.535 113.805 115.700 -0.601 0.000 2.447 275 S HA -0.046 4.422 4.470 -0.003 0.000 0.233 275 S C 2.013 176.513 174.600 -0.166 0.000 1.006 275 S CA 2.262 60.284 58.200 -0.297 0.000 0.957 275 S CB -0.144 62.898 63.200 -0.263 0.000 0.773 275 S HN 1.186 nan 8.310 nan 0.000 0.507 276 C N -0.229 118.959 119.300 -0.186 0.000 2.563 276 C HA 0.455 4.913 4.460 -0.003 0.000 0.346 276 C C 2.173 177.228 174.990 0.109 0.000 1.334 276 C CA -0.520 58.467 59.018 -0.052 0.000 1.938 276 C CB -1.259 26.441 27.740 -0.068 0.000 2.445 276 C HN 0.456 nan 8.230 nan 0.000 0.541 277 F N 2.075 121.996 119.950 -0.048 0.000 2.046 277 F HA -0.201 4.325 4.527 -0.002 0.000 0.297 277 F C 2.666 178.474 175.800 0.013 0.000 1.123 277 F CA 1.866 59.809 58.000 -0.095 0.000 1.199 277 F CB -1.426 37.371 39.000 -0.338 0.000 0.972 277 F HN 0.344 nan 8.300 nan 0.000 0.474 278 Q N 0.824 120.838 119.800 0.358 0.000 2.050 278 Q HA -0.254 4.084 4.340 -0.003 0.000 0.202 278 Q C 2.225 178.316 176.000 0.152 0.000 0.980 278 Q CA 2.429 58.402 55.803 0.284 0.000 0.840 278 Q CB -0.168 28.709 28.738 0.231 0.000 0.898 278 Q HN 0.563 nan 8.270 nan 0.000 0.424 279 K N -0.678 119.787 120.400 0.107 0.000 2.097 279 K HA -0.145 4.173 4.320 -0.003 0.000 0.205 279 K C 1.279 177.911 176.600 0.053 0.000 1.050 279 K CA 1.621 57.944 56.287 0.061 0.000 0.938 279 K CB -0.076 32.445 32.500 0.035 0.000 0.718 279 K HN 0.121 nan 8.250 nan 0.000 0.442 280 D N 1.277 121.715 120.400 0.064 0.000 2.117 280 D HA -0.093 4.545 4.640 -0.003 0.000 0.198 280 D C 2.145 178.449 176.300 0.008 0.000 0.982 280 D CA 1.020 55.043 54.000 0.038 0.000 0.828 280 D CB -0.218 40.615 40.800 0.055 0.000 0.967 280 D HN 0.060 nan 8.370 nan 0.000 0.464 281 V N 1.068 120.991 119.914 0.015 0.000 2.407 281 V HA -0.201 3.918 4.120 -0.003 0.000 0.248 281 V C 2.571 178.695 176.094 0.050 0.000 1.055 281 V CA 1.133 63.429 62.300 -0.006 0.000 1.049 281 V CB -0.416 31.432 31.823 0.042 0.000 0.662 281 V HN 0.204 nan 8.190 nan 0.000 0.455 282 L N 0.246 121.514 121.223 0.076 0.000 2.093 282 L HA -0.136 4.202 4.340 -0.003 0.000 0.208 282 L C 2.558 179.486 176.870 0.097 0.000 1.085 282 L CA 1.452 56.346 54.840 0.090 0.000 0.755 282 L CB -0.740 41.363 42.059 0.072 0.000 0.904 282 L HN 0.416 nan 8.230 nan 0.000 0.435 283 N N 1.061 119.800 118.700 0.065 0.000 2.036 283 N HA -0.245 4.493 4.740 -0.003 0.000 0.195 283 N C 1.875 177.448 175.510 0.106 0.000 1.037 283 N CA 1.696 54.793 53.050 0.078 0.000 0.855 283 N CB -0.295 38.215 38.487 0.039 0.000 1.033 283 N HN 0.137 nan 8.380 nan 0.000 0.423 284 L N 0.744 121.991 121.223 0.039 0.000 2.012 284 L HA -0.109 4.229 4.340 -0.003 0.000 0.210 284 L C 2.418 179.329 176.870 0.068 0.000 1.073 284 L CA 1.310 56.150 54.840 0.001 0.000 0.748 284 L CB -0.846 41.123 42.059 -0.150 0.000 0.891 284 L HN 0.046 nan 8.230 nan 0.000 0.431 285 V N -1.310 118.673 119.914 0.115 0.000 2.295 285 V HA -0.345 3.773 4.120 -0.003 0.000 0.246 285 V C 2.261 178.441 176.094 0.144 0.000 1.049 285 V CA 2.074 64.469 62.300 0.158 0.000 1.024 285 V CB -0.941 30.984 31.823 0.170 0.000 0.648 285 V HN 0.582 nan 8.190 nan 0.000 0.447 286 Y N 0.438 120.762 120.300 0.040 0.000 2.128 286 Y HA -0.264 4.285 4.550 -0.002 0.000 0.284 286 Y C 2.263 178.177 175.900 0.023 0.000 1.154 286 Y CA 1.955 60.071 58.100 0.026 0.000 1.149 286 Y CB -0.312 38.155 38.460 0.011 0.000 0.976 286 Y HN 0.222 nan 8.280 nan 0.000 0.505 287 L N -0.472 120.792 121.223 0.068 0.000 2.042 287 L HA -0.251 4.087 4.340 -0.003 0.000 0.210 287 L C 2.372 179.208 176.870 -0.057 0.000 1.076 287 L CA 2.072 56.907 54.840 -0.009 0.000 0.749 287 L CB -1.086 41.004 42.059 0.052 0.000 0.893 287 L HN 0.409 nan 8.230 nan 0.000 0.432 288 C N -0.180 119.116 119.300 -0.006 0.000 2.432 288 C HA -0.111 4.347 4.460 -0.003 0.000 0.277 288 C C 2.672 177.637 174.990 -0.041 0.000 1.249 288 C CA 0.749 59.773 59.018 0.011 0.000 1.725 288 C CB -0.951 26.838 27.740 0.082 0.000 2.028 288 C HN 0.578 nan 8.230 nan 0.000 0.477 289 E N 1.029 121.176 120.200 -0.088 0.000 2.077 289 E HA -0.143 4.205 4.350 -0.003 0.000 0.193 289 E C 2.391 178.887 176.600 -0.173 0.000 0.989 289 E CA 1.533 57.860 56.400 -0.122 0.000 0.800 289 E CB -0.690 28.926 29.700 -0.140 0.000 0.746 289 E HN 0.664 nan 8.360 nan 0.000 0.452 290 A N 1.084 123.738 122.820 -0.278 0.000 1.933 290 A HA -0.116 4.203 4.320 -0.003 0.000 0.218 290 A C 2.175 179.685 177.584 -0.122 0.000 1.175 290 A CA 1.006 52.903 52.037 -0.234 0.000 0.628 290 A CB -0.533 18.292 19.000 -0.292 0.000 0.814 290 A HN 0.186 nan 8.150 nan 0.000 0.444 291 L N -0.800 120.369 121.223 -0.091 0.000 2.627 291 L HA 0.092 4.430 4.340 -0.003 0.000 0.232 291 L C 0.651 177.498 176.870 -0.039 0.000 1.150 291 L CA 0.112 54.920 54.840 -0.054 0.000 0.917 291 L CB -0.417 41.622 42.059 -0.033 0.000 1.104 291 L HN 0.502 nan 8.230 nan 0.000 0.445 292 N N 1.187 119.860 118.700 -0.045 0.000 2.758 292 N HA -0.205 4.533 4.740 -0.003 0.000 0.248 292 N C -0.615 174.885 175.510 -0.015 0.000 1.076 292 N CA 0.606 53.637 53.050 -0.031 0.000 0.696 292 N CB -1.252 37.219 38.487 -0.027 0.000 0.979 292 N HN 0.331 nan 8.380 nan 0.000 0.550 293 L N 0.424 121.643 121.223 -0.008 0.000 2.679 293 L HA 0.336 4.674 4.340 -0.003 0.000 0.238 293 L C -1.252 175.632 176.870 0.024 0.000 1.330 293 L CA -1.387 53.461 54.840 0.012 0.000 0.935 293 L CB 1.102 43.178 42.059 0.029 0.000 1.243 293 L HN -0.011 nan 8.230 nan 0.000 0.484 294 P HA -0.124 nan 4.420 nan 0.000 0.219 294 P C 0.887 178.208 177.300 0.035 0.000 1.150 294 P CA 1.167 64.280 63.100 0.022 0.000 0.814 294 P CB 0.591 32.297 31.700 0.009 0.000 0.787 295 E N 0.037 120.252 120.200 0.026 0.000 2.077 295 E HA -0.104 4.245 4.350 -0.003 0.000 0.193 295 E C 2.152 178.782 176.600 0.050 0.000 0.989 295 E CA 0.999 57.414 56.400 0.024 0.000 0.800 295 E CB -1.260 28.438 29.700 -0.003 0.000 0.746 295 E HN 0.040 nan 8.360 nan 0.000 0.452 296 V N 1.091 121.043 119.914 0.064 0.000 2.427 296 V HA -0.242 3.876 4.120 -0.003 0.000 0.248 296 V C 2.216 178.457 176.094 0.245 0.000 1.051 296 V CA 1.631 64.013 62.300 0.135 0.000 1.048 296 V CB -0.899 31.022 31.823 0.162 0.000 0.666 296 V HN 0.343 nan 8.190 nan 0.000 0.456 297 A N 1.781 124.706 122.820 0.175 0.000 1.865 297 A HA -0.274 4.045 4.320 -0.003 0.000 0.217 297 A C 2.384 180.061 177.584 0.154 0.000 1.191 297 A CA 2.332 54.473 52.037 0.173 0.000 0.623 297 A CB -0.585 18.475 19.000 0.100 0.000 0.826 297 A HN 0.693 nan 8.150 nan 0.000 0.444 298 R N -2.251 118.308 120.500 0.098 0.000 2.148 298 R HA -0.130 4.208 4.340 -0.003 0.000 0.227 298 R C 2.046 178.361 176.300 0.026 0.000 1.103 298 R CA 1.584 57.719 56.100 0.058 0.000 0.983 298 R CB -0.750 29.569 30.300 0.030 0.000 0.874 298 R HN 0.535 nan 8.270 nan 0.000 0.451 299 Y N 0.864 121.098 120.300 -0.110 0.000 2.114 299 Y HA -0.206 4.342 4.550 -0.003 0.000 0.284 299 Y C 1.509 177.205 175.900 -0.340 0.000 1.143 299 Y CA 1.701 59.625 58.100 -0.294 0.000 1.135 299 Y CB -0.330 37.858 38.460 -0.453 0.000 0.980 299 Y HN 0.039 nan 8.280 nan 0.000 0.499 300 W N -0.054 121.281 121.300 0.058 0.000 2.467 300 W HA -0.077 4.581 4.660 -0.003 0.000 0.275 300 W C 2.477 178.971 176.519 -0.042 0.000 1.239 300 W CA 0.834 58.165 57.345 -0.024 0.000 1.266 300 W CB -0.423 29.075 29.460 0.063 0.000 1.112 300 W HN 0.109 nan 8.180 nan 0.000 0.576 301 Q N 0.594 120.491 119.800 0.162 0.000 2.234 301 Q HA -0.230 4.108 4.340 -0.003 0.000 0.206 301 Q C 2.060 178.082 176.000 0.037 0.000 0.980 301 Q CA 1.550 57.414 55.803 0.101 0.000 0.869 301 Q CB -0.425 28.358 28.738 0.075 0.000 0.912 301 Q HN 0.152 nan 8.270 nan 0.000 0.436 302 Q N -0.715 119.054 119.800 -0.052 0.000 2.226 302 Q HA -0.088 4.250 4.340 -0.003 0.000 0.204 302 Q C 2.059 178.032 176.000 -0.045 0.000 0.975 302 Q CA 1.250 56.995 55.803 -0.095 0.000 0.866 302 Q CB -0.203 28.404 28.738 -0.219 0.000 0.915 302 Q HN 0.357 nan 8.270 nan 0.000 0.440 303 V N 0.931 120.847 119.914 0.003 0.000 2.343 303 V HA -0.243 3.876 4.120 -0.003 0.000 0.247 303 V C 2.205 178.412 176.094 0.188 0.000 1.051 303 V CA 1.261 63.626 62.300 0.108 0.000 1.036 303 V CB -0.447 31.485 31.823 0.181 0.000 0.654 303 V HN 0.245 nan 8.190 nan 0.000 0.451 304 I N 0.178 120.847 120.570 0.166 0.000 2.286 304 I HA -0.126 4.043 4.170 -0.003 0.000 0.245 304 I C 2.247 178.383 176.117 0.030 0.000 1.104 304 I CA 1.331 62.706 61.300 0.125 0.000 1.397 304 I CB -1.431 36.641 38.000 0.120 0.000 1.072 304 I HN 0.306 nan 8.210 nan 0.000 0.417 305 D N 0.360 120.778 120.400 0.030 0.000 2.149 305 D HA -0.223 4.415 4.640 -0.003 0.000 0.198 305 D C 2.108 178.424 176.300 0.027 0.000 0.990 305 D CA 1.128 55.136 54.000 0.013 0.000 0.839 305 D CB -0.241 40.555 40.800 -0.006 0.000 0.948 305 D HN 0.174 nan 8.370 nan 0.000 0.460 306 M N 0.715 120.333 119.600 0.029 0.000 2.132 306 M HA -0.107 4.371 4.480 -0.003 0.000 0.263 306 M C 1.537 177.875 176.300 0.063 0.000 1.065 306 M CA 1.396 56.743 55.300 0.079 0.000 1.122 306 M CB -0.573 32.061 32.600 0.058 0.000 1.365 306 M HN -0.156 nan 8.290 nan 0.000 0.411 307 N N 0.425 119.093 118.700 -0.053 0.000 2.120 307 N HA -0.173 4.565 4.740 -0.003 0.000 0.188 307 N C 1.184 176.562 175.510 -0.220 0.000 1.024 307 N CA 1.842 54.736 53.050 -0.261 0.000 0.852 307 N CB -0.260 37.815 38.487 -0.688 0.000 1.003 307 N HN 0.402 nan 8.380 nan 0.000 0.424 308 D N -0.984 119.335 120.400 -0.136 0.000 2.117 308 D HA -0.183 4.455 4.640 -0.003 0.000 0.197 308 D C 1.646 177.952 176.300 0.011 0.000 0.987 308 D CA 0.845 54.797 54.000 -0.081 0.000 0.829 308 D CB -0.551 40.232 40.800 -0.028 0.000 0.961 308 D HN 0.420 nan 8.370 nan 0.000 0.460 309 Y N 1.496 121.753 120.300 -0.071 0.000 2.181 309 Y HA -0.252 4.297 4.550 -0.003 0.000 0.288 309 Y C 2.397 178.264 175.900 -0.055 0.000 1.146 309 Y CA 1.860 59.926 58.100 -0.055 0.000 1.164 309 Y CB -0.407 38.025 38.460 -0.047 0.000 0.982 309 Y HN -0.126 nan 8.280 nan 0.000 0.515 310 Q N 0.606 120.274 119.800 -0.220 0.000 2.096 310 Q HA -0.179 4.159 4.340 -0.003 0.000 0.204 310 Q C 2.297 178.164 176.000 -0.221 0.000 0.982 310 Q CA 2.078 57.700 55.803 -0.300 0.000 0.850 310 Q CB -0.193 28.447 28.738 -0.165 0.000 0.901 310 Q HN 0.500 nan 8.270 nan 0.000 0.422 311 R N -0.631 119.779 120.500 -0.150 0.000 2.062 311 R HA -0.070 4.269 4.340 -0.003 0.000 0.231 311 R C 2.521 178.802 176.300 -0.031 0.000 1.136 311 R CA 1.581 57.657 56.100 -0.039 0.000 0.948 311 R CB -0.342 29.957 30.300 -0.002 0.000 0.845 311 R HN 0.191 nan 8.270 nan 0.000 0.430 312 R N 1.227 121.652 120.500 -0.125 0.000 2.083 312 R HA -0.183 4.155 4.340 -0.003 0.000 0.237 312 R C 2.388 178.483 176.300 -0.341 0.000 1.137 312 R CA 2.056 57.931 56.100 -0.375 0.000 0.951 312 R CB -0.144 30.027 30.300 -0.215 0.000 0.851 312 R HN 0.221 nan 8.270 nan 0.000 0.434 313 R N -0.873 119.442 120.500 -0.309 0.000 2.189 313 R HA -0.123 4.215 4.340 -0.003 0.000 0.218 313 R C 1.902 178.098 176.300 -0.174 0.000 1.074 313 R CA 1.301 57.226 56.100 -0.292 0.000 0.991 313 R CB -0.553 29.449 30.300 -0.498 0.000 0.883 313 R HN 0.255 nan 8.270 nan 0.000 0.457 314 F N 1.865 121.650 119.950 -0.274 0.000 2.163 314 F HA 0.151 4.676 4.527 -0.003 0.000 0.297 314 F C 2.401 178.047 175.800 -0.257 0.000 1.094 314 F CA 1.075 58.949 58.000 -0.209 0.000 1.290 314 F CB -0.233 38.679 39.000 -0.148 0.000 1.017 314 F HN 0.122 nan 8.300 nan 0.000 0.483 315 A N -0.577 122.119 122.820 -0.207 0.000 1.902 315 A HA -0.150 4.168 4.320 -0.003 0.000 0.217 315 A C 2.351 179.697 177.584 -0.398 0.000 1.181 315 A CA 1.979 53.823 52.037 -0.321 0.000 0.623 315 A CB -1.229 17.592 19.000 -0.299 0.000 0.818 315 A HN 0.391 nan 8.150 nan 0.000 0.443 316 S N -0.769 114.717 115.700 -0.356 0.000 2.382 316 S HA -0.170 4.298 4.470 -0.003 0.000 0.228 316 S C 2.084 176.505 174.600 -0.298 0.000 1.027 316 S CA 1.266 59.293 58.200 -0.289 0.000 0.991 316 S CB -0.358 62.709 63.200 -0.223 0.000 0.823 316 S HN 0.647 nan 8.310 nan 0.000 0.469 317 R N 1.004 121.300 120.500 -0.340 0.000 2.081 317 R HA -0.030 4.308 4.340 -0.003 0.000 0.235 317 R C 2.102 178.102 176.300 -0.500 0.000 1.131 317 R CA 1.269 57.178 56.100 -0.318 0.000 0.960 317 R CB -0.409 29.731 30.300 -0.267 0.000 0.856 317 R HN 0.399 nan 8.270 nan 0.000 0.436 318 I N 0.596 120.643 120.570 -0.872 0.000 2.179 318 I HA -0.293 3.875 4.170 -0.003 0.000 0.242 318 I C 2.276 177.989 176.117 -0.674 0.000 1.088 318 I CA 1.278 61.840 61.300 -1.229 0.000 1.357 318 I CB -0.195 37.077 38.000 -1.214 0.000 1.051 318 I HN 0.163 nan 8.210 nan 0.000 0.409 319 I N 0.514 120.803 120.570 -0.469 0.000 2.202 319 I HA -0.276 3.892 4.170 -0.003 0.000 0.242 319 I C 2.085 178.038 176.117 -0.274 0.000 1.091 319 I CA 1.335 62.442 61.300 -0.322 0.000 1.368 319 I CB -0.512 37.348 38.000 -0.233 0.000 1.058 319 I HN 0.204 nan 8.210 nan 0.000 0.410 320 D N 0.577 120.834 120.400 -0.239 0.000 2.117 320 D HA -0.136 4.503 4.640 -0.003 0.000 0.197 320 D C 2.401 178.587 176.300 -0.191 0.000 0.987 320 D CA 1.378 55.281 54.000 -0.162 0.000 0.829 320 D CB -0.197 40.535 40.800 -0.114 0.000 0.961 320 D HN 0.188 nan 8.370 nan 0.000 0.460 321 S N 0.243 115.788 115.700 -0.258 0.000 2.383 321 S HA -0.075 4.394 4.470 -0.003 0.000 0.227 321 S C 1.244 175.387 174.600 -0.761 0.000 1.026 321 S CA 0.310 58.323 58.200 -0.311 0.000 0.981 321 S CB -0.008 63.129 63.200 -0.105 0.000 0.818 321 S HN 0.114 nan 8.310 nan 0.000 0.472 322 L N 2.163 122.905 121.223 -0.802 0.000 2.919 322 L HA 0.325 4.663 4.340 -0.003 0.000 0.242 322 L C -0.370 176.182 176.870 -0.531 0.000 1.366 322 L CA 0.266 54.557 54.840 -0.915 0.000 1.212 322 L CB -1.911 39.781 42.059 -0.611 0.000 1.604 322 L HN 0.226 nan 8.230 nan 0.000 0.433 323 F N -0.865 119.024 119.950 -0.101 0.000 3.084 323 F HA -0.406 4.119 4.527 -0.003 0.000 0.286 323 F C 1.182 176.943 175.800 -0.064 0.000 0.855 323 F CA 0.384 58.358 58.000 -0.043 0.000 1.091 323 F CB -2.000 36.996 39.000 -0.005 0.000 1.177 323 F HN 0.582 nan 8.300 nan 0.000 0.542 324 N N -1.290 117.404 118.700 -0.010 0.000 2.800 324 N HA -0.197 4.541 4.740 -0.003 0.000 0.250 324 N C 0.045 175.529 175.510 -0.042 0.000 1.078 324 N CA 1.483 54.512 53.050 -0.034 0.000 0.804 324 N CB -1.027 37.462 38.487 0.003 0.000 1.135 324 N HN 0.620 nan 8.380 nan 0.000 0.565 325 T N -1.142 113.379 114.554 -0.054 0.000 3.172 325 T HA 0.485 4.833 4.350 -0.003 0.000 0.320 325 T C 0.353 174.981 174.700 -0.120 0.000 1.085 325 T CA -0.104 61.957 62.100 -0.065 0.000 1.052 325 T CB 1.497 70.349 68.868 -0.026 0.000 1.107 325 T HN 0.134 nan 8.240 nan 0.000 0.458 326 V N 1.507 121.339 119.914 -0.138 0.000 3.346 326 V HA 0.424 4.542 4.120 -0.003 0.000 0.309 326 V C 0.697 176.689 176.094 -0.171 0.000 1.457 326 V CA -0.212 61.979 62.300 -0.181 0.000 1.069 326 V CB -0.308 31.406 31.823 -0.182 0.000 0.944 326 V HN 0.832 nan 8.190 nan 0.000 0.449 327 T N 3.094 117.567 114.554 -0.135 0.000 2.831 327 T HA 0.148 4.496 4.350 -0.003 0.000 0.291 327 T C 0.535 175.118 174.700 -0.194 0.000 0.981 327 T CA 1.323 63.340 62.100 -0.138 0.000 1.174 327 T CB -0.056 68.763 68.868 -0.082 0.000 0.929 327 T HN 0.693 nan 8.240 nan 0.000 0.532 328 D N 0.503 120.700 120.400 -0.339 0.000 3.028 328 D HA -0.135 4.503 4.640 -0.003 0.000 0.207 328 D C 0.083 176.179 176.300 -0.340 0.000 1.100 328 D CA 1.077 54.787 54.000 -0.484 0.000 0.995 328 D CB -0.614 40.088 40.800 -0.163 0.000 1.108 328 D HN 0.587 nan 8.370 nan 0.000 0.421 329 K N 1.123 121.357 120.400 -0.277 0.000 2.234 329 K HA 0.262 4.581 4.320 -0.003 0.000 0.282 329 K C 0.564 177.174 176.600 0.017 0.000 1.039 329 K CA -0.370 55.809 56.287 -0.180 0.000 0.928 329 K CB 1.734 33.968 32.500 -0.442 0.000 1.039 329 K HN -0.002 nan 8.250 nan 0.000 0.470 330 K N 4.093 124.633 120.400 0.233 0.000 2.322 330 K HA 0.205 4.523 4.320 -0.003 0.000 0.283 330 K C -0.796 175.921 176.600 0.194 0.000 1.042 330 K CA -0.030 56.386 56.287 0.215 0.000 0.958 330 K CB 0.401 32.964 32.500 0.104 0.000 0.984 330 K HN 0.501 nan 8.250 nan 0.000 0.473 331 I N 3.535 124.206 120.570 0.167 0.000 2.534 331 I HA 0.264 4.432 4.170 -0.003 0.000 0.288 331 I C -0.605 175.606 176.117 0.157 0.000 1.077 331 I CA -0.992 60.397 61.300 0.148 0.000 1.051 331 I CB 2.056 40.117 38.000 0.101 0.000 1.234 331 I HN 0.700 nan 8.210 nan 0.000 0.425 332 A N 7.593 130.493 122.820 0.134 0.000 2.320 332 A HA 0.655 4.973 4.320 -0.003 0.000 0.287 332 A C -0.426 177.231 177.584 0.123 0.000 1.181 332 A CA -0.261 51.852 52.037 0.126 0.000 0.831 332 A CB 0.252 19.294 19.000 0.070 0.000 1.102 332 A HN 0.514 nan 8.150 nan 0.000 0.513 333 I N 4.093 124.750 120.570 0.145 0.000 2.328 333 I HA 0.218 4.387 4.170 -0.003 0.000 0.287 333 I C -0.415 175.777 176.117 0.126 0.000 1.012 333 I CA -0.133 61.259 61.300 0.153 0.000 1.195 333 I CB 0.771 38.903 38.000 0.220 0.000 1.350 333 I HN 0.503 nan 8.210 nan 0.000 0.464 334 L N 5.996 127.215 121.223 -0.006 0.000 2.264 334 L HA 0.655 4.994 4.340 -0.003 0.000 0.287 334 L C 0.522 177.390 176.870 -0.003 0.000 1.039 334 L CA -0.432 54.278 54.840 -0.217 0.000 0.829 334 L CB 1.073 42.585 42.059 -0.912 0.000 1.211 334 L HN 0.854 nan 8.230 nan 0.000 0.427 335 G N 2.125 111.164 108.800 0.399 0.000 3.338 335 G HA2 -0.222 3.737 3.960 -0.003 0.000 0.686 335 G HA3 -0.222 3.737 3.960 -0.003 0.000 0.686 335 G C -0.760 174.419 174.900 0.465 0.000 1.053 335 G CA -0.619 44.861 45.100 0.634 0.000 0.852 335 G HN 0.527 nan 8.290 nan 0.000 0.545 336 F N 2.218 122.339 119.950 0.285 0.000 2.747 336 F HA 0.630 5.156 4.527 -0.002 0.000 0.305 336 F C 1.886 177.810 175.800 0.207 0.000 1.065 336 F CA 1.195 59.309 58.000 0.190 0.000 1.230 336 F CB 0.321 39.394 39.000 0.120 0.000 1.027 336 F HN 1.024 nan 8.300 nan 0.000 0.607 337 A N 0.757 123.815 122.820 0.396 0.000 2.507 337 A HA 0.106 4.424 4.320 -0.003 0.000 0.235 337 A C 0.893 178.542 177.584 0.109 0.000 1.070 337 A CA 0.210 52.412 52.037 0.275 0.000 0.768 337 A CB -0.573 18.613 19.000 0.309 0.000 1.011 337 A HN 0.567 nan 8.150 nan 0.000 0.502 338 F N 0.263 120.201 119.950 -0.020 0.000 2.502 338 F HA 0.215 4.740 4.527 -0.004 0.000 0.298 338 F C 0.650 176.385 175.800 -0.108 0.000 1.111 338 F CA 0.689 58.648 58.000 -0.068 0.000 1.445 338 F CB -0.169 38.792 39.000 -0.065 0.000 1.081 338 F HN 0.611 nan 8.300 nan 0.000 0.558 339 K N 0.450 120.340 120.400 -0.850 0.000 2.617 339 K HA 0.331 4.650 4.320 -0.003 0.000 0.293 339 K C -1.365 174.731 176.600 -0.840 0.000 1.034 339 K CA -1.231 54.598 56.287 -0.764 0.000 0.884 339 K CB 1.211 33.203 32.500 -0.847 0.000 1.541 339 K HN 0.136 nan 8.250 nan 0.000 0.409 340 K N 0.278 120.163 120.400 -0.859 0.000 2.168 340 K HA 0.176 4.494 4.320 -0.003 0.000 0.258 340 K C -0.815 175.333 176.600 -0.754 0.000 1.010 340 K CA 0.137 55.661 56.287 -1.272 0.000 0.929 340 K CB 0.224 32.162 32.500 -0.936 0.000 0.998 340 K HN 0.648 nan 8.250 nan 0.000 0.479 341 D N -0.616 119.429 120.400 -0.593 0.000 2.907 341 D HA -0.144 4.494 4.640 -0.003 0.000 0.226 341 D C -0.924 175.516 176.300 0.233 0.000 1.141 341 D CA 1.654 55.739 54.000 0.142 0.000 0.779 341 D CB -1.374 39.450 40.800 0.039 0.000 1.095 341 D HN 0.755 nan 8.370 nan 0.000 0.430 342 T N -2.482 112.243 114.554 0.284 0.000 2.894 342 T HA 0.584 4.932 4.350 -0.003 0.000 0.309 342 T C 0.919 175.913 174.700 0.491 0.000 1.208 342 T CA 0.057 62.379 62.100 0.370 0.000 1.016 342 T CB 1.716 70.652 68.868 0.114 0.000 1.192 342 T HN -0.047 nan 8.240 nan 0.000 0.491 343 G N 1.299 110.384 108.800 0.474 0.000 3.189 343 G HA2 0.178 4.136 3.960 -0.003 0.000 0.225 343 G HA3 0.178 4.136 3.960 -0.003 0.000 0.225 343 G C 0.193 175.297 174.900 0.340 0.000 1.159 343 G CA -0.116 45.197 45.100 0.354 0.000 0.763 343 G HN 0.658 nan 8.290 nan 0.000 0.549 344 D N 0.707 121.325 120.400 0.363 0.000 2.308 344 D HA 0.256 4.894 4.640 -0.003 0.000 0.251 344 D C 1.516 178.029 176.300 0.355 0.000 1.127 344 D CA 0.170 54.348 54.000 0.296 0.000 0.876 344 D CB 1.516 42.374 40.800 0.097 0.000 1.176 344 D HN 0.073 nan 8.370 nan 0.000 0.446 345 T N 0.261 114.962 114.554 0.245 0.000 3.044 345 T HA 0.210 4.558 4.350 -0.003 0.000 0.260 345 T C 0.858 175.609 174.700 0.085 0.000 1.019 345 T CA -0.429 61.809 62.100 0.229 0.000 0.921 345 T CB 0.049 69.099 68.868 0.304 0.000 1.053 345 T HN 0.233 nan 8.240 nan 0.000 0.533 346 R N 2.618 123.099 120.500 -0.032 0.000 2.480 346 R HA 0.085 4.423 4.340 -0.003 0.000 0.303 346 R C 0.164 176.373 176.300 -0.152 0.000 0.985 346 R CA 0.135 56.167 56.100 -0.113 0.000 1.051 346 R CB -0.019 30.169 30.300 -0.187 0.000 0.935 346 R HN 0.285 nan 8.270 nan 0.000 0.410 347 E N -0.343 119.842 120.200 -0.025 0.000 2.805 347 E HA -0.241 4.108 4.350 -0.003 0.000 0.266 347 E C -0.285 176.386 176.600 0.118 0.000 1.092 347 E CA 1.081 57.536 56.400 0.092 0.000 0.781 347 E CB -1.333 28.395 29.700 0.047 0.000 1.379 347 E HN 0.627 nan 8.360 nan 0.000 0.433 348 S N -0.246 115.489 115.700 0.059 0.000 2.552 348 S HA 0.091 4.559 4.470 -0.003 0.000 0.289 348 S C 1.510 176.155 174.600 0.075 0.000 1.304 348 S CA 0.547 58.781 58.200 0.057 0.000 1.063 348 S CB 0.864 64.019 63.200 -0.076 0.000 0.848 348 S HN 0.237 nan 8.310 nan 0.000 0.499 349 S N 3.811 119.546 115.700 0.059 0.000 2.419 349 S HA -0.096 4.372 4.470 -0.003 0.000 0.235 349 S C 2.109 176.724 174.600 0.025 0.000 1.019 349 S CA 1.437 59.673 58.200 0.060 0.000 0.982 349 S CB -0.303 62.873 63.200 -0.040 0.000 0.789 349 S HN 0.786 nan 8.310 nan 0.000 0.490 350 S N 1.622 117.245 115.700 -0.128 0.000 2.383 350 S HA -0.039 4.429 4.470 -0.003 0.000 0.229 350 S C 1.716 176.092 174.600 -0.374 0.000 1.030 350 S CA 0.994 59.036 58.200 -0.262 0.000 1.002 350 S CB -0.379 62.528 63.200 -0.489 0.000 0.829 350 S HN 0.473 nan 8.310 nan 0.000 0.467 351 I N 0.008 120.282 120.570 -0.494 0.000 2.179 351 I HA -0.220 3.948 4.170 -0.003 0.000 0.242 351 I C 2.064 178.027 176.117 -0.257 0.000 1.088 351 I CA 1.492 62.577 61.300 -0.358 0.000 1.357 351 I CB -0.424 37.346 38.000 -0.383 0.000 1.051 351 I HN 0.259 nan 8.210 nan 0.000 0.409 352 Y N 0.251 120.474 120.300 -0.128 0.000 2.200 352 Y HA -0.196 4.353 4.550 -0.002 0.000 0.290 352 Y C 2.471 178.336 175.900 -0.058 0.000 1.137 352 Y CA 1.064 59.077 58.100 -0.144 0.000 1.163 352 Y CB -0.268 38.135 38.460 -0.095 0.000 0.988 352 Y HN 0.048 nan 8.280 nan 0.000 0.518 353 I N -0.903 119.800 120.570 0.221 0.000 2.315 353 I HA -0.262 3.907 4.170 -0.003 0.000 0.248 353 I C 2.295 178.517 176.117 0.175 0.000 1.117 353 I CA 1.270 62.734 61.300 0.274 0.000 1.404 353 I CB -1.449 36.705 38.000 0.256 0.000 1.071 353 I HN 0.126 nan 8.210 nan 0.000 0.419 354 S N 0.780 116.547 115.700 0.112 0.000 2.356 354 S HA -0.175 4.293 4.470 -0.003 0.000 0.223 354 S C 1.972 176.606 174.600 0.057 0.000 1.032 354 S CA 1.292 59.561 58.200 0.115 0.000 1.005 354 S CB -0.119 63.197 63.200 0.193 0.000 0.867 354 S HN 0.432 nan 8.310 nan 0.000 0.449 355 K N -0.048 120.332 120.400 -0.033 0.000 2.057 355 K HA -0.074 4.245 4.320 -0.003 0.000 0.206 355 K C 1.907 178.465 176.600 -0.071 0.000 1.050 355 K CA 1.330 57.556 56.287 -0.102 0.000 0.935 355 K CB -0.336 32.020 32.500 -0.240 0.000 0.715 355 K HN 0.443 nan 8.250 nan 0.000 0.439 356 Y N 1.152 121.463 120.300 0.019 0.000 2.165 356 Y HA -0.239 4.309 4.550 -0.002 0.000 0.286 356 Y C 2.160 178.048 175.900 -0.021 0.000 1.155 356 Y CA 0.841 58.942 58.100 0.003 0.000 1.164 356 Y CB -0.121 38.340 38.460 0.002 0.000 0.978 356 Y HN -0.009 nan 8.280 nan 0.000 0.513 357 L N -1.141 120.162 121.223 0.134 0.000 2.131 357 L HA -0.191 4.147 4.340 -0.003 0.000 0.206 357 L C 2.265 179.157 176.870 0.036 0.000 1.087 357 L CA 0.904 55.774 54.840 0.049 0.000 0.767 357 L CB -0.429 41.647 42.059 0.028 0.000 0.917 357 L HN 0.312 nan 8.230 nan 0.000 0.441 358 M N -0.264 119.363 119.600 0.046 0.000 2.159 358 M HA -0.216 4.263 4.480 -0.003 0.000 0.263 358 M C 1.581 177.897 176.300 0.026 0.000 1.063 358 M CA 1.519 56.841 55.300 0.037 0.000 1.110 358 M CB -0.447 32.172 32.600 0.031 0.000 1.374 358 M HN 0.147 nan 8.290 nan 0.000 0.411 359 D N 0.278 120.696 120.400 0.030 0.000 2.265 359 D HA -0.132 4.506 4.640 -0.003 0.000 0.208 359 D C 1.767 178.080 176.300 0.023 0.000 0.977 359 D CA 0.994 55.013 54.000 0.031 0.000 0.871 359 D CB -0.195 40.640 40.800 0.057 0.000 0.925 359 D HN 0.384 nan 8.370 nan 0.000 0.485 360 E N -0.619 119.588 120.200 0.013 0.000 2.447 360 E HA 0.131 4.479 4.350 -0.003 0.000 0.195 360 E C 1.447 178.028 176.600 -0.032 0.000 1.028 360 E CA 0.572 56.962 56.400 -0.016 0.000 0.876 360 E CB 0.490 30.167 29.700 -0.039 0.000 0.885 360 E HN 0.281 nan 8.360 nan 0.000 0.500 361 G N 1.444 110.233 108.800 -0.019 0.000 2.132 361 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.234 361 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.234 361 G C 0.488 175.328 174.900 -0.100 0.000 0.989 361 G CA 0.183 45.266 45.100 -0.029 0.000 0.676 361 G HN 0.500 nan 8.290 nan 0.000 0.522 362 A N -0.216 122.559 122.820 -0.076 0.000 2.425 362 A HA 0.609 4.927 4.320 -0.003 0.000 0.242 362 A C 0.215 177.809 177.584 0.018 0.000 1.077 362 A CA 0.102 52.078 52.037 -0.102 0.000 0.781 362 A CB 0.217 19.191 19.000 -0.043 0.000 1.020 362 A HN 0.650 nan 8.150 nan 0.000 0.494 363 H N 0.941 120.060 119.070 0.081 0.000 2.641 363 H HA 0.401 4.956 4.556 -0.002 0.000 0.295 363 H C -0.744 174.709 175.328 0.209 0.000 1.070 363 H CA -0.522 55.605 56.048 0.132 0.000 1.257 363 H CB 0.589 30.455 29.762 0.174 0.000 1.393 363 H HN 0.458 nan 8.280 nan 0.000 0.464 364 L N 4.418 125.801 121.223 0.268 0.000 2.292 364 L HA 0.294 4.632 4.340 -0.003 0.000 0.284 364 L C 0.197 177.185 176.870 0.196 0.000 1.065 364 L CA -0.438 54.541 54.840 0.232 0.000 0.806 364 L CB 0.852 42.997 42.059 0.144 0.000 1.175 364 L HN 0.647 nan 8.230 nan 0.000 0.431 365 H N 4.893 124.017 119.070 0.090 0.000 2.587 365 H HA 0.481 5.036 4.556 -0.002 0.000 0.325 365 H C -0.664 174.715 175.328 0.084 0.000 1.012 365 H CA -0.551 55.540 56.048 0.072 0.000 1.213 365 H CB 2.101 31.906 29.762 0.071 0.000 1.431 365 H HN 0.424 nan 8.280 nan 0.000 0.492 366 I N 3.828 124.470 120.570 0.120 0.000 2.404 366 I HA 0.165 4.333 4.170 -0.003 0.000 0.293 366 I C -0.922 175.279 176.117 0.141 0.000 0.992 366 I CA -0.824 60.545 61.300 0.116 0.000 1.149 366 I CB 1.469 39.469 38.000 0.002 0.000 1.315 366 I HN 0.476 nan 8.210 nan 0.000 0.446 367 Y N 5.941 126.282 120.300 0.069 0.000 2.391 367 Y HA 0.497 5.045 4.550 -0.003 0.000 0.341 367 Y C -1.295 174.691 175.900 0.142 0.000 0.965 367 Y CA -0.615 57.525 58.100 0.066 0.000 1.067 367 Y CB 1.506 40.000 38.460 0.057 0.000 1.199 367 Y HN 0.527 nan 8.280 nan 0.000 0.450 368 D N 7.517 127.389 120.400 -0.880 0.000 2.990 368 D HA 0.262 4.900 4.640 -0.003 0.000 0.227 368 D C -2.359 173.271 176.300 -1.117 0.000 1.249 368 D CA -1.862 51.731 54.000 -0.679 0.000 0.891 368 D CB 3.252 43.997 40.800 -0.092 0.000 1.647 368 D HN 0.361 nan 8.370 nan 0.000 0.530 369 P HA -0.007 nan 4.420 nan 0.000 0.226 369 P C 0.697 177.589 177.300 -0.679 0.000 1.153 369 P CA 0.749 63.338 63.100 -0.852 0.000 0.777 369 P CB 0.844 31.985 31.700 -0.932 0.000 0.794 370 K N -1.249 118.775 120.400 -0.626 0.000 2.462 370 K HA 0.166 4.484 4.320 -0.003 0.000 0.201 370 K C 0.303 176.811 176.600 -0.153 0.000 1.268 370 K CA 0.188 56.254 56.287 -0.368 0.000 0.933 370 K CB 0.083 32.423 32.500 -0.267 0.000 1.162 370 K HN -0.174 nan 8.250 nan 0.000 0.527 371 V N 4.621 124.493 119.914 -0.070 0.000 2.529 371 V HA 0.114 4.232 4.120 -0.003 0.000 0.292 371 V C -2.219 173.834 176.094 -0.069 0.000 1.028 371 V CA -1.302 61.008 62.300 0.016 0.000 1.074 371 V CB 0.432 32.329 31.823 0.124 0.000 0.958 371 V HN 0.166 nan 8.190 nan 0.000 0.481 372 P HA 0.149 nan 4.420 nan 0.000 0.268 372 P C 0.674 177.919 177.300 -0.092 0.000 1.205 372 P CA -0.392 62.666 63.100 -0.069 0.000 0.771 372 P CB 0.418 32.093 31.700 -0.043 0.000 0.858 373 R N 1.905 122.342 120.500 -0.106 0.000 2.120 373 R HA -0.173 4.165 4.340 -0.003 0.000 0.234 373 R C 0.942 177.171 176.300 -0.118 0.000 1.123 373 R CA 1.541 57.564 56.100 -0.128 0.000 0.975 373 R CB -0.692 29.545 30.300 -0.105 0.000 0.866 373 R HN 0.293 nan 8.270 nan 0.000 0.446 374 E N 0.792 120.943 120.200 -0.082 0.000 2.152 374 E HA -0.174 4.174 4.350 -0.003 0.000 0.192 374 E C 1.899 178.465 176.600 -0.056 0.000 0.983 374 E CA 1.083 57.444 56.400 -0.064 0.000 0.818 374 E CB -0.065 29.608 29.700 -0.045 0.000 0.758 374 E HN 0.330 nan 8.360 nan 0.000 0.467 375 Q N 0.503 120.274 119.800 -0.047 0.000 2.123 375 Q HA -0.022 4.316 4.340 -0.003 0.000 0.199 375 Q C 1.812 177.789 176.000 -0.038 0.000 0.966 375 Q CA 1.214 57.011 55.803 -0.010 0.000 0.845 375 Q CB -0.070 28.690 28.738 0.036 0.000 0.907 375 Q HN 0.352 nan 8.270 nan 0.000 0.439 376 I N -0.757 119.712 120.570 -0.169 0.000 2.252 376 I HA -0.242 3.927 4.170 -0.003 0.000 0.245 376 I C 2.007 177.981 176.117 -0.238 0.000 1.102 376 I CA 0.824 61.875 61.300 -0.415 0.000 1.385 376 I CB -0.450 37.125 38.000 -0.708 0.000 1.064 376 I HN 0.043 nan 8.210 nan 0.000 0.414 377 V N 0.800 120.618 119.914 -0.161 0.000 2.255 377 V HA -0.269 3.849 4.120 -0.003 0.000 0.247 377 V C 2.539 178.602 176.094 -0.052 0.000 1.051 377 V CA 1.795 64.037 62.300 -0.098 0.000 1.018 377 V CB -0.581 31.194 31.823 -0.080 0.000 0.641 377 V HN 0.233 nan 8.190 nan 0.000 0.445 378 V N 0.253 120.147 119.914 -0.033 0.000 2.324 378 V HA -0.297 3.821 4.120 -0.003 0.000 0.250 378 V C 2.274 178.376 176.094 0.013 0.000 1.060 378 V CA 2.338 64.634 62.300 -0.006 0.000 1.042 378 V CB -0.743 31.084 31.823 0.006 0.000 0.650 378 V HN 0.579 nan 8.190 nan 0.000 0.450 379 D N -0.190 120.236 120.400 0.043 0.000 2.178 379 D HA -0.058 4.580 4.640 -0.003 0.000 0.202 379 D C 1.859 178.196 176.300 0.063 0.000 0.974 379 D CA 1.124 55.179 54.000 0.093 0.000 0.841 379 D CB -0.059 40.903 40.800 0.270 0.000 0.953 379 D HN 0.368 nan 8.370 nan 0.000 0.478 380 L N 0.082 121.336 121.223 0.052 0.000 2.592 380 L HA 0.121 4.459 4.340 -0.003 0.000 0.227 380 L C 0.553 177.419 176.870 -0.007 0.000 1.127 380 L CA 0.018 54.876 54.840 0.031 0.000 0.884 380 L CB 0.273 42.357 42.059 0.042 0.000 1.065 380 L HN -0.232 nan 8.230 nan 0.000 0.457 381 S N -1.057 114.636 115.700 -0.011 0.000 2.586 381 S HA 0.448 4.917 4.470 -0.003 0.000 0.274 381 S C 0.421 175.011 174.600 -0.016 0.000 1.281 381 S CA -0.394 57.797 58.200 -0.015 0.000 1.035 381 S CB 0.671 63.863 63.200 -0.015 0.000 0.962 381 S HN 0.443 nan 8.310 nan 0.000 0.512 390 Q N -0.499 119.302 119.800 0.001 0.000 2.045 390 Q HA -0.113 4.225 4.340 -0.003 0.000 0.206 390 Q C 2.055 178.056 176.000 0.003 0.000 0.991 390 Q CA 2.558 58.366 55.803 0.008 0.000 0.851 390 Q CB -0.161 28.582 28.738 0.008 0.000 0.911 390 Q HN 0.430 nan 8.270 nan 0.000 0.418 391 V N 0.483 120.391 119.914 -0.009 0.000 2.332 391 V HA -0.273 3.845 4.120 -0.003 0.000 0.248 391 V C 2.267 178.341 176.094 -0.034 0.000 1.055 391 V CA 1.981 64.268 62.300 -0.022 0.000 1.038 391 V CB -0.664 31.141 31.823 -0.030 0.000 0.651 391 V HN 0.295 nan 8.190 nan 0.000 0.450 392 S N -0.362 115.319 115.700 -0.031 0.000 2.359 392 S HA -0.217 4.251 4.470 -0.003 0.000 0.224 392 S C 2.107 176.679 174.600 -0.046 0.000 1.035 392 S CA 1.682 59.858 58.200 -0.040 0.000 1.018 392 S CB -0.321 62.861 63.200 -0.030 0.000 0.876 392 S HN 0.557 nan 8.310 nan 0.000 0.448 393 R N 0.327 120.811 120.500 -0.026 0.000 2.073 393 R HA 0.150 4.489 4.340 -0.003 0.000 0.229 393 R C 1.927 178.205 176.300 -0.037 0.000 1.120 393 R CA 0.956 57.041 56.100 -0.025 0.000 0.967 393 R CB -0.214 30.096 30.300 0.016 0.000 0.862 393 R HN 0.360 nan 8.270 nan 0.000 0.436 394 L N -0.157 121.073 121.223 0.011 0.000 2.575 394 L HA 0.199 4.537 4.340 -0.003 0.000 0.228 394 L C 0.114 176.997 176.870 0.021 0.000 1.075 394 L CA -0.034 54.859 54.840 0.089 0.000 0.867 394 L CB 0.738 42.873 42.059 0.126 0.000 1.097 394 L HN -0.130 nan 8.230 nan 0.000 0.485 395 V N 0.278 120.163 119.914 -0.047 0.000 2.398 395 V HA 0.363 4.481 4.120 -0.003 0.000 0.286 395 V C -0.194 175.789 176.094 -0.185 0.000 1.026 395 V CA -0.256 61.989 62.300 -0.092 0.000 0.868 395 V CB 1.575 33.358 31.823 -0.066 0.000 0.982 395 V HN 0.081 nan 8.190 nan 0.000 0.443 396 T N 5.985 120.352 114.554 -0.312 0.000 2.841 396 T HA 0.661 5.009 4.350 -0.003 0.000 0.283 396 T C -0.381 174.182 174.700 -0.229 0.000 1.000 396 T CA -0.256 61.629 62.100 -0.358 0.000 0.977 396 T CB 1.498 69.935 68.868 -0.719 0.000 0.979 396 T HN 0.358 nan 8.240 nan 0.000 0.446 397 I N 2.444 122.928 120.570 -0.143 0.000 2.321 397 I HA 0.316 4.485 4.170 -0.003 0.000 0.291 397 I C 0.354 176.461 176.117 -0.016 0.000 0.998 397 I CA -0.266 60.981 61.300 -0.089 0.000 1.227 397 I CB 1.378 39.308 38.000 -0.118 0.000 1.368 397 I HN 0.520 nan 8.210 nan 0.000 0.466 398 S N 5.297 121.036 115.700 0.065 0.000 2.508 398 S HA 0.200 4.668 4.470 -0.003 0.000 0.284 398 S C 1.035 175.750 174.600 0.190 0.000 1.192 398 S CA -0.926 57.356 58.200 0.138 0.000 1.070 398 S CB 1.498 64.815 63.200 0.194 0.000 1.004 398 S HN 0.718 nan 8.310 nan 0.000 0.493 399 K N 1.207 121.691 120.400 0.141 0.000 2.217 399 K HA -0.027 4.291 4.320 -0.003 0.000 0.202 399 K C -0.015 176.716 176.600 0.217 0.000 1.051 399 K CA 1.184 57.557 56.287 0.144 0.000 0.952 399 K CB -0.238 32.306 32.500 0.073 0.000 0.736 399 K HN 0.724 nan 8.250 nan 0.000 0.453 400 D N -1.704 118.763 120.400 0.112 0.000 2.583 400 D HA 0.180 4.819 4.640 -0.003 0.000 0.248 400 D C -2.398 173.674 176.300 -0.380 0.000 1.209 400 D CA -1.874 52.022 54.000 -0.174 0.000 0.848 400 D CB 2.100 42.876 40.800 -0.039 0.000 1.431 400 D HN -0.284 nan 8.370 nan 0.000 0.436 401 P HA -0.103 nan 4.420 nan 0.000 0.221 401 P C 0.816 177.866 177.300 -0.417 0.000 1.150 401 P CA 1.042 63.768 63.100 -0.624 0.000 0.800 401 P CB -0.072 31.187 31.700 -0.735 0.000 0.787 402 Y N 0.741 120.936 120.300 -0.175 0.000 2.242 402 Y HA -0.075 4.473 4.550 -0.003 0.000 0.291 402 Y C 2.672 178.534 175.900 -0.063 0.000 1.137 402 Y CA 1.083 59.119 58.100 -0.105 0.000 1.181 402 Y CB -0.976 37.426 38.460 -0.095 0.000 0.989 402 Y HN 0.014 nan 8.280 nan 0.000 0.527 403 E N 0.013 120.264 120.200 0.083 0.000 2.077 403 E HA -0.229 4.119 4.350 -0.003 0.000 0.193 403 E C 2.406 179.038 176.600 0.055 0.000 0.989 403 E CA 0.937 57.378 56.400 0.068 0.000 0.800 403 E CB -0.208 29.541 29.700 0.082 0.000 0.746 403 E HN 0.469 nan 8.360 nan 0.000 0.452 404 A N 0.315 123.164 122.820 0.047 0.000 1.902 404 A HA -0.188 4.130 4.320 -0.003 0.000 0.217 404 A C 2.272 179.854 177.584 -0.003 0.000 1.181 404 A CA 1.300 53.383 52.037 0.077 0.000 0.623 404 A CB -0.501 18.553 19.000 0.090 0.000 0.818 404 A HN 0.398 nan 8.150 nan 0.000 0.443 405 C N -0.060 119.226 119.300 -0.023 0.000 2.618 405 C HA 0.125 4.583 4.460 -0.003 0.000 0.264 405 C C 0.824 175.811 174.990 -0.006 0.000 1.334 405 C CA -0.633 58.382 59.018 -0.006 0.000 1.731 405 C CB -1.269 26.467 27.740 -0.007 0.000 1.852 405 C HN 0.545 nan 8.230 nan 0.000 0.566 406 D N 0.615 121.004 120.400 -0.019 0.000 2.382 406 D HA 0.340 4.978 4.640 -0.003 0.000 0.259 406 D C 1.277 177.536 176.300 -0.067 0.000 1.224 406 D CA 1.494 55.480 54.000 -0.023 0.000 0.894 406 D CB 0.276 41.073 40.800 -0.005 0.000 1.127 406 D HN 0.490 nan 8.370 nan 0.000 0.487 407 G N 2.767 111.530 108.800 -0.062 0.000 2.168 407 G HA2 -0.180 3.779 3.960 -0.003 0.000 0.257 407 G HA3 -0.180 3.779 3.960 -0.003 0.000 0.257 407 G C 0.504 175.349 174.900 -0.091 0.000 0.997 407 G CA 0.469 45.520 45.100 -0.083 0.000 0.708 407 G HN 0.861 nan 8.290 nan 0.000 0.520 408 A N -0.814 121.971 122.820 -0.060 0.000 2.304 408 A HA 0.708 5.026 4.320 -0.003 0.000 0.271 408 A C 1.044 178.635 177.584 0.011 0.000 1.091 408 A CA 0.323 52.366 52.037 0.010 0.000 0.812 408 A CB 0.372 19.399 19.000 0.045 0.000 1.056 408 A HN 0.426 nan 8.150 nan 0.000 0.489 409 H N 0.125 119.254 119.070 0.099 0.000 2.486 409 H HA 0.352 4.907 4.556 -0.003 0.000 0.287 409 H C 0.635 176.125 175.328 0.270 0.000 1.010 409 H CA 1.302 57.450 56.048 0.167 0.000 1.324 409 H CB 0.580 30.422 29.762 0.134 0.000 1.446 409 H HN 0.762 nan 8.280 nan 0.000 0.537 410 A N 0.856 123.887 122.820 0.351 0.000 2.549 410 A HA 0.520 4.838 4.320 -0.003 0.000 0.297 410 A C -1.174 176.570 177.584 0.267 0.000 1.061 410 A CA -0.506 51.754 52.037 0.372 0.000 0.690 410 A CB 1.848 21.107 19.000 0.431 0.000 1.287 410 A HN -0.031 nan 8.150 nan 0.000 0.402 411 V N 1.496 121.559 119.914 0.248 0.000 2.448 411 V HA 0.540 4.658 4.120 -0.003 0.000 0.295 411 V C -0.584 175.631 176.094 0.201 0.000 1.025 411 V CA -0.520 61.876 62.300 0.160 0.000 0.859 411 V CB 1.526 33.404 31.823 0.092 0.000 0.988 411 V HN 0.673 nan 8.190 nan 0.000 0.431 412 V N 6.443 126.461 119.914 0.174 0.000 2.350 412 V HA 0.466 4.584 4.120 -0.003 0.000 0.285 412 V C -0.113 176.068 176.094 0.146 0.000 1.014 412 V CA -0.373 62.066 62.300 0.232 0.000 0.831 412 V CB 1.537 33.484 31.823 0.207 0.000 1.000 412 V HN 0.694 nan 8.190 nan 0.000 0.433 413 I N 4.167 124.824 120.570 0.145 0.000 2.337 413 I HA 0.208 4.376 4.170 -0.003 0.000 0.291 413 I C 0.680 176.868 176.117 0.118 0.000 1.046 413 I CA 0.082 61.412 61.300 0.050 0.000 1.324 413 I CB 0.974 39.008 38.000 0.058 0.000 1.409 413 I HN 0.672 nan 8.210 nan 0.000 0.494 414 C N 3.105 122.473 119.300 0.112 0.000 3.188 414 C HA 0.188 4.646 4.460 -0.003 0.000 0.315 414 C C 0.934 175.967 174.990 0.072 0.000 1.285 414 C CA 0.188 59.248 59.018 0.072 0.000 1.729 414 C CB -0.049 27.742 27.740 0.086 0.000 2.257 414 C HN 0.735 nan 8.230 nan 0.000 0.645 415 T N 1.696 116.368 114.554 0.197 0.000 2.861 415 T HA 0.220 4.568 4.350 -0.003 0.000 0.287 415 T C 0.185 174.992 174.700 0.179 0.000 1.003 415 T CA -0.179 61.992 62.100 0.118 0.000 0.977 415 T CB 1.402 70.345 68.868 0.125 0.000 0.996 415 T HN 0.336 nan 8.240 nan 0.000 0.448 416 E N 1.908 122.059 120.200 -0.081 0.000 2.424 416 E HA -0.020 4.328 4.350 -0.003 0.000 0.237 416 E C -0.878 175.648 176.600 -0.123 0.000 1.381 416 E CA -0.556 55.821 56.400 -0.038 0.000 1.587 416 E CB -0.307 29.337 29.700 -0.092 0.000 1.398 416 E HN 0.628 nan 8.360 nan 0.000 0.439 417 W N 1.404 122.647 121.300 -0.095 0.000 2.223 417 W HA 0.027 4.686 4.660 -0.002 0.000 0.334 417 W C 1.108 177.442 176.519 -0.309 0.000 1.334 417 W CA -0.460 56.700 57.345 -0.308 0.000 1.246 417 W CB 0.591 29.663 29.460 -0.646 0.000 1.184 417 W HN 0.098 nan 8.180 nan 0.000 0.563 418 D N 2.536 122.978 120.400 0.070 0.000 2.221 418 D HA -0.229 4.409 4.640 -0.003 0.000 0.204 418 D C 2.212 178.516 176.300 0.007 0.000 0.982 418 D CA 1.838 55.861 54.000 0.039 0.000 0.857 418 D CB -0.240 40.592 40.800 0.054 0.000 0.934 418 D HN 0.552 nan 8.370 nan 0.000 0.475 419 M N -1.380 118.165 119.600 -0.091 0.000 2.279 419 M HA -0.092 4.387 4.480 -0.003 0.000 0.264 419 M C 1.564 177.878 176.300 0.023 0.000 1.062 419 M CA 1.215 56.463 55.300 -0.087 0.000 1.099 419 M CB -0.511 31.991 32.600 -0.163 0.000 1.394 419 M HN -0.211 nan 8.290 nan 0.000 0.426 420 F N 1.642 121.683 119.950 0.151 0.000 2.146 420 F HA 0.008 4.533 4.527 -0.004 0.000 0.298 420 F C 2.591 178.508 175.800 0.195 0.000 1.096 420 F CA 1.145 59.229 58.000 0.140 0.000 1.275 420 F CB -1.217 37.894 39.000 0.185 0.000 1.008 420 F HN 0.223 nan 8.300 nan 0.000 0.480 421 K N 0.417 121.018 120.400 0.335 0.000 2.160 421 K HA -0.195 4.124 4.320 -0.003 0.000 0.206 421 K C 1.295 178.051 176.600 0.261 0.000 1.047 421 K CA 1.526 57.967 56.287 0.258 0.000 0.930 421 K CB 0.000 32.596 32.500 0.159 0.000 0.720 421 K HN 0.176 nan 8.250 nan 0.000 0.450 422 E N 0.465 120.784 120.200 0.198 0.000 2.479 422 E HA 0.064 4.413 4.350 -0.003 0.000 0.193 422 E C 0.442 177.115 176.600 0.122 0.000 1.049 422 E CA 0.018 56.505 56.400 0.145 0.000 0.870 422 E CB 0.116 29.872 29.700 0.093 0.000 0.944 422 E HN 0.316 nan 8.360 nan 0.000 0.492 423 L N 1.623 122.890 121.223 0.072 0.000 2.467 423 L HA 0.031 4.369 4.340 -0.003 0.000 0.270 423 L C 0.849 177.640 176.870 -0.132 0.000 1.205 423 L CA -0.163 54.589 54.840 -0.148 0.000 0.828 423 L CB 0.270 41.989 42.059 -0.567 0.000 1.101 423 L HN -0.161 nan 8.230 nan 0.000 0.479 424 D N 0.853 121.273 120.400 0.033 0.000 2.455 424 D HA 0.010 4.649 4.640 -0.003 0.000 0.234 424 D C 0.547 176.885 176.300 0.064 0.000 1.224 424 D CA 0.226 54.290 54.000 0.106 0.000 0.999 424 D CB 0.201 41.088 40.800 0.145 0.000 1.072 424 D HN 0.271 nan 8.370 nan 0.000 0.514 425 Y N 1.004 121.416 120.300 0.187 0.000 2.516 425 Y HA -0.109 4.440 4.550 -0.003 0.000 0.291 425 Y C 2.413 178.527 175.900 0.357 0.000 1.131 425 Y CA 0.639 58.891 58.100 0.253 0.000 1.281 425 Y CB 0.162 38.706 38.460 0.139 0.000 1.013 425 Y HN 0.334 nan 8.280 nan 0.000 0.554 426 E N 0.994 121.393 120.200 0.331 0.000 2.047 426 E HA -0.211 4.137 4.350 -0.003 0.000 0.191 426 E C 2.328 179.042 176.600 0.190 0.000 0.987 426 E CA 1.404 57.931 56.400 0.212 0.000 0.799 426 E CB -0.230 29.544 29.700 0.124 0.000 0.752 426 E HN 0.590 nan 8.360 nan 0.000 0.449 427 R N -0.250 120.348 120.500 0.163 0.000 2.073 427 R HA -0.030 4.309 4.340 -0.003 0.000 0.234 427 R C 2.663 179.065 176.300 0.170 0.000 1.134 427 R CA 1.871 58.043 56.100 0.119 0.000 0.952 427 R CB -0.560 29.775 30.300 0.058 0.000 0.850 427 R HN 0.441 nan 8.270 nan 0.000 0.433 428 I N 0.313 121.033 120.570 0.250 0.000 2.208 428 I HA -0.337 3.832 4.170 -0.003 0.000 0.245 428 I C 2.711 178.986 176.117 0.264 0.000 1.097 428 I CA 1.531 62.987 61.300 0.261 0.000 1.363 428 I CB -0.577 37.563 38.000 0.234 0.000 1.051 428 I HN 0.408 nan 8.210 nan 0.000 0.413 429 H N 1.701 120.887 119.070 0.192 0.000 2.357 429 H HA -0.183 4.371 4.556 -0.003 0.000 0.301 429 H C 2.354 177.622 175.328 -0.100 0.000 1.082 429 H CA 2.144 58.123 56.048 -0.114 0.000 1.342 429 H CB 0.257 29.761 29.762 -0.430 0.000 1.389 429 H HN 0.271 nan 8.280 nan 0.000 0.511 430 K N 1.076 121.494 120.400 0.030 0.000 2.063 430 K HA -0.108 4.210 4.320 -0.003 0.000 0.208 430 K C 2.277 178.830 176.600 -0.079 0.000 1.048 430 K CA 1.783 58.056 56.287 -0.024 0.000 0.928 430 K CB -0.535 31.977 32.500 0.020 0.000 0.713 430 K HN 0.229 nan 8.250 nan 0.000 0.442 431 K N -0.662 119.710 120.400 -0.047 0.000 2.374 431 K HA 0.383 4.701 4.320 -0.003 0.000 0.196 431 K C 0.750 177.306 176.600 -0.074 0.000 1.023 431 K CA 0.009 56.267 56.287 -0.048 0.000 1.103 431 K CB -0.094 32.401 32.500 -0.008 0.000 0.848 431 K HN 0.610 nan 8.250 nan 0.000 0.528 432 M N 0.559 120.092 119.600 -0.113 0.000 2.247 432 M HA 0.359 4.837 4.480 -0.003 0.000 0.326 432 M C 0.291 176.473 176.300 -0.197 0.000 1.134 432 M CA -0.276 54.948 55.300 -0.126 0.000 1.136 432 M CB 0.537 33.086 32.600 -0.085 0.000 1.454 432 M HN 0.056 nan 8.290 nan 0.000 0.467 433 L N 1.618 122.707 121.223 -0.223 0.000 2.466 433 L HA 0.260 4.598 4.340 -0.003 0.000 0.257 433 L C 0.035 176.787 176.870 -0.197 0.000 1.189 433 L CA -0.377 54.302 54.840 -0.268 0.000 0.813 433 L CB 0.224 41.970 42.059 -0.522 0.000 1.118 433 L HN 0.474 nan 8.230 nan 0.000 0.471 434 K N 1.618 121.947 120.400 -0.118 0.000 2.397 434 K HA 0.490 4.809 4.320 -0.003 0.000 0.253 434 K C -2.313 174.342 176.600 0.092 0.000 0.932 434 K CA -1.689 54.559 56.287 -0.065 0.000 0.795 434 K CB 1.336 33.775 32.500 -0.102 0.000 1.159 434 K HN 0.354 nan 8.250 nan 0.000 0.424 435 P HA 0.317 nan 4.420 nan 0.000 0.275 435 P C -0.924 176.307 177.300 -0.116 0.000 1.227 435 P CA -0.547 62.522 63.100 -0.051 0.000 0.781 435 P CB 0.856 32.487 31.700 -0.114 0.000 0.906 436 A N 2.738 125.421 122.820 -0.228 0.000 2.309 436 A HA 0.631 4.949 4.320 -0.003 0.000 0.298 436 A C -0.757 176.761 177.584 -0.109 0.000 1.165 436 A CA -0.429 51.575 52.037 -0.055 0.000 0.821 436 A CB -0.065 18.857 19.000 -0.131 0.000 1.102 436 A HN 0.436 nan 8.150 nan 0.000 0.500 437 F N 1.019 121.054 119.950 0.140 0.000 2.532 437 F HA 0.625 5.150 4.527 -0.003 0.000 0.321 437 F C 0.049 175.765 175.800 -0.141 0.000 1.089 437 F CA -0.532 57.424 58.000 -0.073 0.000 0.926 437 F CB 1.973 40.851 39.000 -0.203 0.000 1.168 437 F HN 0.332 nan 8.300 nan 0.000 0.459 438 I N 2.895 123.323 120.570 -0.236 0.000 2.465 438 I HA 0.370 4.538 4.170 -0.003 0.000 0.291 438 I C -1.342 174.464 176.117 -0.518 0.000 1.014 438 I CA -0.589 60.531 61.300 -0.299 0.000 1.093 438 I CB 1.592 39.337 38.000 -0.425 0.000 1.267 438 I HN 0.370 nan 8.210 nan 0.000 0.431 439 F N 3.720 123.682 119.950 0.021 0.000 2.382 439 F HA 0.267 4.792 4.527 -0.003 0.000 0.361 439 F C 0.124 176.041 175.800 0.196 0.000 1.109 439 F CA -0.784 57.248 58.000 0.054 0.000 1.031 439 F CB 0.950 39.868 39.000 -0.137 0.000 1.234 439 F HN 0.342 nan 8.300 nan 0.000 0.445 440 D N 2.634 123.209 120.400 0.291 0.000 2.411 440 D HA 0.220 4.858 4.640 -0.003 0.000 0.225 440 D C 1.035 177.488 176.300 0.255 0.000 1.156 440 D CA -0.102 54.031 54.000 0.223 0.000 0.874 440 D CB 1.405 42.272 40.800 0.111 0.000 1.034 440 D HN 0.712 nan 8.370 nan 0.000 0.502 441 G N 3.309 112.201 108.800 0.153 0.000 3.088 441 G HA2 -0.059 3.900 3.960 -0.003 0.000 0.212 441 G HA3 -0.059 3.900 3.960 -0.003 0.000 0.212 441 G C 1.125 175.912 174.900 -0.189 0.000 1.173 441 G CA -0.123 44.786 45.100 -0.318 0.000 0.779 441 G HN 0.314 nan 8.290 nan 0.000 0.540 442 R N -0.457 120.022 120.500 -0.035 0.000 2.541 442 R HA 0.183 4.522 4.340 -0.003 0.000 0.332 442 R C 0.576 176.882 176.300 0.010 0.000 0.951 442 R CA -0.493 55.593 56.100 -0.023 0.000 1.136 442 R CB 0.263 30.571 30.300 0.013 0.000 1.449 442 R HN 0.106 nan 8.270 nan 0.000 0.531 443 R N 0.269 120.791 120.500 0.038 0.000 3.758 443 R HA -0.107 4.231 4.340 -0.003 0.000 0.299 443 R C 1.104 177.436 176.300 0.054 0.000 1.182 443 R CA 1.068 57.197 56.100 0.048 0.000 0.809 443 R CB -2.920 27.390 30.300 0.017 0.000 1.249 443 R HN 0.282 nan 8.270 nan 0.000 0.497 444 V N -3.276 116.683 119.914 0.076 0.000 3.306 444 V HA 0.065 4.184 4.120 -0.003 0.000 0.264 444 V C 1.796 177.943 176.094 0.089 0.000 1.149 444 V CA 1.130 63.483 62.300 0.089 0.000 1.143 444 V CB -0.159 31.747 31.823 0.139 0.000 0.767 444 V HN 0.273 nan 8.190 nan 0.000 0.476 445 L N 0.218 121.491 121.223 0.083 0.000 2.667 445 L HA 0.346 4.685 4.340 -0.003 0.000 0.232 445 L C 0.107 177.059 176.870 0.137 0.000 1.138 445 L CA -0.292 54.584 54.840 0.059 0.000 0.921 445 L CB -0.325 41.701 42.059 -0.056 0.000 1.180 445 L HN 0.253 nan 8.230 nan 0.000 0.487 446 D N 1.218 121.676 120.400 0.096 0.000 2.506 446 D HA 0.193 4.831 4.640 -0.003 0.000 0.234 446 D C 1.362 177.678 176.300 0.028 0.000 1.143 446 D CA 1.498 55.507 54.000 0.014 0.000 0.871 446 D CB 0.861 41.643 40.800 -0.030 0.000 1.190 446 D HN 0.294 nan 8.370 nan 0.000 0.459 447 G N 1.263 110.062 108.800 -0.003 0.000 2.184 447 G HA2 -0.291 3.668 3.960 -0.003 0.000 0.264 447 G HA3 -0.291 3.668 3.960 -0.003 0.000 0.264 447 G C 0.734 175.664 174.900 0.050 0.000 0.975 447 G CA 0.074 45.184 45.100 0.016 0.000 0.642 447 G HN 0.421 nan 8.290 nan 0.000 0.536 448 L N 0.382 121.660 121.223 0.092 0.000 2.693 448 L HA 0.384 4.722 4.340 -0.003 0.000 0.235 448 L C 1.964 178.866 176.870 0.053 0.000 1.127 448 L CA 0.372 55.240 54.840 0.047 0.000 0.914 448 L CB -0.458 41.587 42.059 -0.024 0.000 1.193 448 L HN 0.446 nan 8.230 nan 0.000 0.502 449 H N -0.386 118.645 119.070 -0.065 0.000 2.387 449 H HA -0.103 4.451 4.556 -0.003 0.000 0.299 449 H C 1.434 176.736 175.328 -0.044 0.000 1.090 449 H CA 1.734 57.743 56.048 -0.066 0.000 1.332 449 H CB 0.305 30.038 29.762 -0.049 0.000 1.386 449 H HN 0.483 nan 8.280 nan 0.000 0.516 450 N N 0.469 119.223 118.700 0.090 0.000 2.106 450 N HA -0.138 4.600 4.740 -0.003 0.000 0.188 450 N C 1.787 177.307 175.510 0.016 0.000 1.029 450 N CA 1.096 54.170 53.050 0.040 0.000 0.848 450 N CB 0.060 38.566 38.487 0.031 0.000 1.007 450 N HN 0.333 nan 8.380 nan 0.000 0.423 451 E N 0.815 121.025 120.200 0.016 0.000 2.077 451 E HA -0.097 4.251 4.350 -0.003 0.000 0.193 451 E C 1.888 178.496 176.600 0.014 0.000 0.989 451 E CA 0.720 57.129 56.400 0.014 0.000 0.800 451 E CB -0.159 29.556 29.700 0.026 0.000 0.746 451 E HN 0.310 nan 8.360 nan 0.000 0.452 452 L N 0.511 121.726 121.223 -0.013 0.000 2.046 452 L HA -0.242 4.096 4.340 -0.003 0.000 0.208 452 L C 2.492 179.407 176.870 0.075 0.000 1.077 452 L CA 1.381 56.237 54.840 0.027 0.000 0.747 452 L CB -0.382 41.550 42.059 -0.211 0.000 0.896 452 L HN 0.189 nan 8.230 nan 0.000 0.432 453 Q N -0.820 118.975 119.800 -0.008 0.000 2.119 453 Q HA -0.166 4.173 4.340 -0.003 0.000 0.201 453 Q C 2.187 178.150 176.000 -0.061 0.000 0.972 453 Q CA 1.939 57.724 55.803 -0.029 0.000 0.847 453 Q CB -0.168 28.556 28.738 -0.023 0.000 0.903 453 Q HN 0.463 nan 8.270 nan 0.000 0.433 454 T N 1.238 115.764 114.554 -0.047 0.000 2.720 454 T HA -0.138 4.210 4.350 -0.003 0.000 0.268 454 T C 1.819 176.444 174.700 -0.124 0.000 1.037 454 T CA 1.064 63.126 62.100 -0.063 0.000 1.144 454 T CB -0.201 68.647 68.868 -0.033 0.000 0.864 454 T HN 0.208 nan 8.240 nan 0.000 0.444 455 I N 0.308 120.788 120.570 -0.151 0.000 2.264 455 I HA -0.065 4.104 4.170 -0.003 0.000 0.248 455 I C 2.196 177.884 176.117 -0.716 0.000 1.111 455 I CA 1.480 62.579 61.300 -0.335 0.000 1.382 455 I CB -0.196 37.670 38.000 -0.224 0.000 1.060 455 I HN 0.536 nan 8.210 nan 0.000 0.418 456 G N -0.820 107.640 108.800 -0.567 0.000 2.613 456 G HA2 -0.140 3.818 3.960 -0.003 0.000 0.199 456 G HA3 -0.140 3.818 3.960 -0.003 0.000 0.199 456 G C 0.183 174.909 174.900 -0.292 0.000 0.991 456 G CA -0.725 44.089 45.100 -0.476 0.000 0.756 456 G HN 0.120 nan 8.290 nan 0.000 0.515 457 F N 1.994 121.829 119.950 -0.192 0.000 2.563 457 F HA 0.400 4.925 4.527 -0.003 0.000 0.363 457 F C 1.145 176.803 175.800 -0.237 0.000 1.123 457 F CA 0.293 58.203 58.000 -0.150 0.000 1.307 457 F CB 0.825 39.732 39.000 -0.156 0.000 1.115 457 F HN 0.106 nan 8.300 nan 0.000 0.592 458 Q N 4.137 123.844 119.800 -0.155 0.000 2.337 458 Q HA 0.364 4.702 4.340 -0.003 0.000 0.255 458 Q C -1.132 174.749 176.000 -0.198 0.000 0.997 458 Q CA -0.729 54.944 55.803 -0.217 0.000 0.925 458 Q CB 0.738 29.244 28.738 -0.386 0.000 1.212 458 Q HN 0.625 nan 8.270 nan 0.000 0.436 459 I N 3.626 124.076 120.570 -0.201 0.000 2.354 459 I HA 0.337 4.505 4.170 -0.003 0.000 0.292 459 I C -1.231 174.744 176.117 -0.237 0.000 0.989 459 I CA 0.008 61.114 61.300 -0.324 0.000 1.188 459 I CB 1.395 39.089 38.000 -0.510 0.000 1.342 459 I HN 0.639 nan 8.210 nan 0.000 0.457 460 E N 4.582 124.642 120.200 -0.235 0.000 2.266 460 E HA 0.559 4.907 4.350 -0.003 0.000 0.268 460 E C -1.096 175.560 176.600 0.093 0.000 0.879 460 E CA -0.933 55.446 56.400 -0.035 0.000 0.762 460 E CB 2.308 32.003 29.700 -0.008 0.000 1.199 460 E HN 0.589 nan 8.360 nan 0.000 0.422 461 T N 1.337 116.004 114.554 0.188 0.000 2.883 461 T HA 0.433 4.782 4.350 -0.003 0.000 0.301 461 T C -0.780 174.036 174.700 0.194 0.000 1.158 461 T CA -0.596 61.638 62.100 0.223 0.000 1.007 461 T CB 0.933 69.938 68.868 0.228 0.000 1.186 461 T HN 0.347 nan 8.240 nan 0.000 0.499 462 I N 2.639 123.313 120.570 0.173 0.000 2.618 462 I HA 0.347 4.516 4.170 -0.003 0.000 0.284 462 I C 1.504 177.658 176.117 0.062 0.000 1.146 462 I CA 1.319 62.683 61.300 0.107 0.000 1.425 462 I CB 0.732 38.748 38.000 0.026 0.000 1.383 462 I HN 1.050 nan 8.210 nan 0.000 0.562 463 G N 4.517 113.350 108.800 0.054 0.000 2.136 463 G HA2 -0.271 3.688 3.960 -0.003 0.000 0.242 463 G HA3 -0.271 3.688 3.960 -0.003 0.000 0.242 463 G C 0.082 174.999 174.900 0.028 0.000 0.989 463 G CA -0.186 44.934 45.100 0.034 0.000 0.682 463 G HN 0.602 nan 8.290 nan 0.000 0.522 464 K N 0.071 120.497 120.400 0.043 0.000 2.541 464 K HA 0.402 4.720 4.320 -0.003 0.000 0.250 464 K C 0.067 176.698 176.600 0.052 0.000 0.950 464 K CA -0.877 55.430 56.287 0.032 0.000 0.805 464 K CB 1.273 33.784 32.500 0.018 0.000 1.166 464 K HN 0.142 nan 8.250 nan 0.000 0.430 465 K N 2.863 123.286 120.400 0.039 0.000 2.448 465 K HA 0.088 4.406 4.320 -0.003 0.000 0.278 465 K C -0.077 176.555 176.600 0.054 0.000 1.009 465 K CA -0.291 56.023 56.287 0.044 0.000 0.995 465 K CB 0.684 33.204 32.500 0.033 0.000 0.917 465 K HN 0.281 nan 8.250 nan 0.000 0.481 466 V N 0.000 119.949 119.914 0.058 0.000 2.409 466 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 466 V CA 0.000 62.336 62.300 0.060 0.000 1.235 466 V CB 0.000 31.862 31.823 0.066 0.000 1.184 466 V HN 0.000 nan 8.190 nan 0.000 0.556