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 2v3d_1_B DATA FIRST_RESID 1 DATA SEQUENCE ARPcIPKSFG YSSVVcVcNA TYcDSFDPPT FPALGTFSRY ESTRSGRRME DATA SEQUENCE LSMGPIQANH TGTGLLLTLQ PEQKFQKVKG FGGAMTDAAA LNILALSPPA DATA SEQUENCE QNLLLKSYFS EEGIGYNIIR VPMASCDFSI RTYTYADTPD DFQLHNFSLP DATA SEQUENCE EEDTKLKIPL IHRALQLAQR PVSLLASPWT SPTWLKTNGA VNGKGSLKGQ DATA SEQUENCE PGDIYHQTWA RYFVKFLDAY AEHKLQFWAV TAENEPSAGL LSGYPFQCLG DATA SEQUENCE FTPEHQRDFI ARDLGPTLAN STHHNVRLLM LDDQRLLLPH WAKVVLTDPE DATA SEQUENCE AAKYVHGIAV HWYLDFLAPA KATLGETHRL FPNTMLFASE ACVGSKFWEQ DATA SEQUENCE SVRLGSWDRG MQYSHSIITN LLYHVVGWTD WNLALNPEGG PNWVRNFVDS DATA SEQUENCE PIIVDITKDT FYKQPMFYHL GHFSKFIPEG SQRVGLVASQ KNDLDAVALM DATA SEQUENCE HPDGSAVVVV LNRSSKDVPL TIKDPAVGFL ETISPGYSIH TYLWHRQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.580 177.584 -0.007 0.000 1.274 1 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 R N 1.227 121.699 120.500 -0.047 0.000 2.371 2 R HA 0.481 4.819 4.340 -0.003 0.000 0.312 2 R C -2.926 173.372 176.300 -0.004 0.000 0.980 2 R CA -1.695 54.375 56.100 -0.050 0.000 0.867 2 R CB 2.053 32.160 30.300 -0.323 0.000 1.163 2 R HN 0.419 nan 8.270 nan 0.000 0.492 3 P HA 0.062 nan 4.420 nan 0.000 0.276 3 P C 0.195 177.560 177.300 0.108 0.000 1.261 3 P CA -0.657 62.471 63.100 0.047 0.000 0.800 3 P CB 0.765 32.484 31.700 0.032 0.000 1.066 4 c N 2.335 120.953 118.600 0.029 0.000 2.538 4 c HA 0.074 4.642 4.570 -0.003 0.000 0.408 4 c C 0.671 174.771 174.090 0.017 0.000 1.421 4 c CA -0.335 56.011 56.329 0.028 0.000 1.642 4 c CB -2.040 40.435 42.510 -0.057 0.000 2.553 4 c HN 0.229 nan 8.230 nan 0.000 0.604 5 I N 9.713 130.289 120.570 0.010 0.000 2.278 5 I HA 0.268 4.436 4.170 -0.003 0.000 0.296 5 I C -1.576 174.520 176.117 -0.035 0.000 1.121 5 I CA -2.820 58.431 61.300 -0.081 0.000 1.267 5 I CB 0.138 38.021 38.000 -0.196 0.000 1.447 5 I HN 0.570 nan 8.210 nan 0.000 0.509 6 P HA 0.263 nan 4.420 nan 0.000 0.280 6 P C -0.579 176.703 177.300 -0.029 0.000 1.244 6 P CA -0.512 62.577 63.100 -0.019 0.000 0.784 6 P CB 1.587 33.267 31.700 -0.034 0.000 0.913 7 K N 1.484 121.881 120.400 -0.005 0.000 2.482 7 K HA 0.404 4.722 4.320 -0.003 0.000 0.251 7 K C -0.892 175.679 176.600 -0.048 0.000 0.936 7 K CA -0.559 55.682 56.287 -0.077 0.000 0.791 7 K CB 1.780 34.219 32.500 -0.101 0.000 1.213 7 K HN 0.334 nan 8.250 nan 0.000 0.428 8 S N 2.783 118.401 115.700 -0.137 0.000 2.578 8 S HA 0.507 4.975 4.470 -0.003 0.000 0.283 8 S C -0.386 174.078 174.600 -0.228 0.000 1.195 8 S CA -0.468 57.694 58.200 -0.063 0.000 1.050 8 S CB 0.345 63.506 63.200 -0.066 0.000 1.012 8 S HN 0.544 nan 8.310 nan 0.000 0.511 9 F N 1.865 121.804 119.950 -0.019 0.000 2.775 9 F HA 0.382 4.907 4.527 -0.003 0.000 0.313 9 F C 1.522 177.251 175.800 -0.119 0.000 1.121 9 F CA 0.171 58.161 58.000 -0.017 0.000 1.206 9 F CB 0.835 39.877 39.000 0.071 0.000 1.052 9 F HN 0.873 nan 8.300 nan 0.000 0.524 10 G N -0.655 108.116 108.800 -0.047 0.000 2.159 10 G HA2 -0.293 3.665 3.960 -0.003 0.000 0.227 10 G HA3 -0.293 3.665 3.960 -0.003 0.000 0.227 10 G C -0.027 174.631 174.900 -0.403 0.000 0.986 10 G CA -0.342 44.606 45.100 -0.253 0.000 0.651 10 G HN 0.324 nan 8.290 nan 0.000 0.523 11 Y N 0.566 120.909 120.300 0.072 0.000 2.534 11 Y HA 0.483 5.031 4.550 -0.003 0.000 0.338 11 Y C 2.195 178.126 175.900 0.050 0.000 1.279 11 Y CA 0.149 58.286 58.100 0.062 0.000 1.436 11 Y CB 0.639 39.143 38.460 0.073 0.000 1.573 11 Y HN 0.197 nan 8.280 nan 0.000 0.567 12 S N -1.385 114.454 115.700 0.231 0.000 2.447 12 S HA -0.004 4.464 4.470 -0.003 0.000 0.233 12 S C 0.680 175.332 174.600 0.087 0.000 1.006 12 S CA 0.912 59.180 58.200 0.113 0.000 0.957 12 S CB -0.132 63.129 63.200 0.101 0.000 0.773 12 S HN 0.439 nan 8.310 nan 0.000 0.507 13 S N -0.591 115.210 115.700 0.169 0.000 2.840 13 S HA 0.682 5.150 4.470 -0.003 0.000 0.307 13 S C -0.920 173.777 174.600 0.162 0.000 1.180 13 S CA -0.295 57.987 58.200 0.138 0.000 0.846 13 S CB 1.206 64.558 63.200 0.252 0.000 1.233 13 S HN 0.680 nan 8.310 nan 0.000 0.548 14 V N 0.940 120.937 119.914 0.138 0.000 2.834 14 V HA 0.916 5.034 4.120 -0.003 0.000 0.313 14 V C 0.260 176.459 176.094 0.175 0.000 1.060 14 V CA -0.592 61.785 62.300 0.128 0.000 0.989 14 V CB 0.959 32.814 31.823 0.053 0.000 1.041 14 V HN 0.843 nan 8.190 nan 0.000 0.459 15 V N -0.187 119.835 119.914 0.180 0.000 2.997 15 V HA 0.615 4.733 4.120 -0.003 0.000 0.311 15 V C 0.154 176.347 176.094 0.165 0.000 1.066 15 V CA -0.520 61.897 62.300 0.195 0.000 1.039 15 V CB 1.114 33.044 31.823 0.178 0.000 1.081 15 V HN 1.075 nan 8.190 nan 0.000 0.467 16 c N 3.081 121.796 118.600 0.191 0.000 2.273 16 c HA 0.626 5.194 4.570 -0.003 0.000 0.328 16 c C 0.358 174.509 174.090 0.103 0.000 1.275 16 c CA -0.686 55.719 56.329 0.127 0.000 1.704 16 c CB -0.099 42.501 42.510 0.149 0.000 2.326 16 c HN 0.756 nan 8.230 nan 0.000 0.517 17 V N 3.201 123.165 119.914 0.084 0.000 2.530 17 V HA 0.342 4.460 4.120 -0.003 0.000 0.282 17 V C 0.307 176.298 176.094 -0.172 0.000 1.048 17 V CA -0.039 62.290 62.300 0.049 0.000 0.997 17 V CB 0.569 32.455 31.823 0.105 0.000 0.987 17 V HN 1.054 nan 8.190 nan 0.000 0.477 18 c N 5.167 123.465 118.600 -0.503 0.000 2.802 18 c HA 0.817 5.385 4.570 -0.003 0.000 0.307 18 c C 0.138 173.855 174.090 -0.621 0.000 1.222 18 c CA -0.698 55.200 56.329 -0.717 0.000 1.580 18 c CB 1.610 43.147 42.510 -1.622 0.000 2.119 18 c HN 1.112 nan 8.230 nan 0.000 0.479 19 N N 0.410 118.955 118.700 -0.258 0.000 3.574 19 N HA 0.516 5.254 4.740 -0.003 0.000 0.340 19 N C 0.401 175.953 175.510 0.069 0.000 1.650 19 N CA -0.062 52.950 53.050 -0.063 0.000 0.762 19 N CB 0.029 38.493 38.487 -0.038 0.000 2.206 19 N HN 0.491 nan 8.380 nan 0.000 0.621 20 A N -1.116 121.746 122.820 0.071 0.000 2.019 20 A HA -0.023 4.296 4.320 -0.003 0.000 0.219 20 A C 1.490 179.115 177.584 0.068 0.000 1.164 20 A CA 2.573 54.656 52.037 0.077 0.000 0.644 20 A CB -1.277 17.755 19.000 0.053 0.000 0.805 20 A HN 0.880 nan 8.150 nan 0.000 0.449 21 T N -6.526 108.071 114.554 0.072 0.000 2.975 21 T HA 0.345 4.693 4.350 -0.003 0.000 0.261 21 T C -0.051 174.707 174.700 0.095 0.000 0.984 21 T CA -0.088 62.055 62.100 0.072 0.000 0.911 21 T CB -0.093 68.817 68.868 0.070 0.000 1.127 21 T HN 0.263 nan 8.240 nan 0.000 0.514 22 Y N 0.300 120.580 120.300 -0.033 0.000 2.421 22 Y HA 0.606 5.154 4.550 -0.003 0.000 0.339 22 Y C -1.409 174.430 175.900 -0.102 0.000 0.996 22 Y CA -1.393 56.673 58.100 -0.056 0.000 1.046 22 Y CB 1.936 40.356 38.460 -0.066 0.000 1.226 22 Y HN 0.317 nan 8.280 nan 0.000 0.445 23 c N 6.674 125.033 118.600 -0.402 0.000 2.985 23 c HA 0.357 4.925 4.570 -0.003 0.000 0.332 23 c C -1.314 172.527 174.090 -0.415 0.000 1.164 23 c CA -0.875 55.308 56.329 -0.244 0.000 1.347 23 c CB 0.741 43.188 42.510 -0.106 0.000 1.764 23 c HN 0.936 nan 8.230 nan 0.000 0.489 24 D N 3.078 123.382 120.400 -0.160 0.000 2.443 24 D HA 0.400 5.039 4.640 -0.003 0.000 0.239 24 D C -0.105 176.096 176.300 -0.164 0.000 1.136 24 D CA 0.391 54.315 54.000 -0.128 0.000 0.879 24 D CB 1.085 41.888 40.800 0.005 0.000 1.195 24 D HN 0.806 nan 8.370 nan 0.000 0.443 25 S N -0.126 115.450 115.700 -0.206 0.000 2.656 25 S HA 0.640 5.108 4.470 -0.003 0.000 0.273 25 S C -1.016 173.432 174.600 -0.254 0.000 1.168 25 S CA -1.084 57.017 58.200 -0.165 0.000 0.817 25 S CB 0.736 63.895 63.200 -0.068 0.000 1.146 25 S HN 0.347 nan 8.310 nan 0.000 0.475 26 F N 1.368 121.342 119.950 0.041 0.000 2.425 26 F HA 0.474 4.999 4.527 -0.003 0.000 0.331 26 F C 0.642 176.466 175.800 0.041 0.000 1.085 26 F CA -0.487 57.550 58.000 0.062 0.000 1.028 26 F CB 0.787 39.823 39.000 0.060 0.000 1.177 26 F HN 0.498 nan 8.300 nan 0.000 0.487 27 D N 3.295 123.835 120.400 0.233 0.000 2.400 27 D HA 0.108 4.746 4.640 -0.003 0.000 0.238 27 D C -1.942 174.440 176.300 0.136 0.000 1.157 27 D CA -0.732 53.355 54.000 0.143 0.000 0.889 27 D CB 0.083 40.949 40.800 0.111 0.000 1.199 27 D HN 0.177 nan 8.370 nan 0.000 0.436 28 P HA 0.149 nan 4.420 nan 0.000 0.268 28 P C -2.504 174.807 177.300 0.019 0.000 1.208 28 P CA -0.833 62.295 63.100 0.047 0.000 0.777 28 P CB -0.622 31.100 31.700 0.037 0.000 0.875 29 P HA 0.234 nan 4.420 nan 0.000 0.278 29 P C -0.062 177.098 177.300 -0.233 0.000 1.238 29 P CA -0.142 62.889 63.100 -0.115 0.000 0.794 29 P CB 0.431 32.029 31.700 -0.170 0.000 0.955 30 T N -1.703 112.696 114.554 -0.257 0.000 2.841 30 T HA 0.715 5.063 4.350 -0.003 0.000 0.276 30 T C -0.821 173.572 174.700 -0.512 0.000 1.003 30 T CA -0.658 61.272 62.100 -0.284 0.000 0.995 30 T CB 0.702 69.541 68.868 -0.048 0.000 1.260 30 T HN 0.094 nan 8.240 nan 0.000 0.581 31 F N 1.868 121.855 119.950 0.062 0.000 2.513 31 F HA 0.453 4.978 4.527 -0.003 0.000 0.358 31 F C -2.084 173.756 175.800 0.068 0.000 1.118 31 F CA -1.998 56.040 58.000 0.064 0.000 1.037 31 F CB 1.147 40.139 39.000 -0.012 0.000 1.276 31 F HN 0.396 nan 8.300 nan 0.000 0.446 32 P HA 0.208 nan 4.420 nan 0.000 0.271 32 P C -0.167 177.244 177.300 0.185 0.000 1.216 32 P CA -0.249 62.956 63.100 0.175 0.000 0.771 32 P CB 0.871 32.672 31.700 0.168 0.000 0.864 33 A N 2.531 125.421 122.820 0.118 0.000 2.624 33 A HA 0.315 4.633 4.320 -0.003 0.000 0.231 33 A C 1.149 178.818 177.584 0.141 0.000 1.034 33 A CA 0.519 52.614 52.037 0.097 0.000 0.754 33 A CB -1.188 17.849 19.000 0.061 0.000 0.953 33 A HN 1.585 nan 8.150 nan 0.000 0.509 34 L N 1.138 122.448 121.223 0.145 0.000 3.546 34 L HA 0.316 4.654 4.340 -0.003 0.000 0.668 34 L C 1.736 178.664 176.870 0.096 0.000 1.139 34 L CA 1.292 56.193 54.840 0.101 0.000 1.122 34 L CB -2.296 39.800 42.059 0.061 0.000 1.545 34 L HN 3.141 nan 8.230 nan 0.000 0.851 35 G N 0.493 109.364 108.800 0.117 0.000 2.153 35 G HA2 0.273 4.231 3.960 -0.003 0.000 0.252 35 G HA3 0.273 4.231 3.960 -0.003 0.000 0.252 35 G C 1.108 176.062 174.900 0.090 0.000 0.994 35 G CA 1.372 46.528 45.100 0.093 0.000 0.698 35 G HN 3.424 nan 8.290 nan 0.000 0.521 36 T N -1.668 112.953 114.554 0.112 0.000 2.916 36 T HA 0.835 5.183 4.350 -0.003 0.000 0.292 36 T C -0.325 174.489 174.700 0.189 0.000 1.055 36 T CA -0.410 61.728 62.100 0.062 0.000 1.009 36 T CB 2.479 71.332 68.868 -0.026 0.000 1.118 36 T HN 1.462 nan 8.240 nan 0.000 0.497 37 F N -0.507 119.497 119.950 0.090 0.000 2.593 37 F HA 0.869 5.394 4.527 -0.003 0.000 0.320 37 F C -0.498 175.364 175.800 0.102 0.000 1.060 37 F CA -1.124 56.976 58.000 0.166 0.000 0.940 37 F CB 1.468 40.566 39.000 0.163 0.000 1.268 37 F HN 0.574 nan 8.300 nan 0.000 0.475 38 S N 1.728 117.590 115.700 0.269 0.000 2.565 38 S HA 0.611 5.079 4.470 -0.003 0.000 0.290 38 S C -0.874 173.787 174.600 0.102 0.000 1.150 38 S CA -0.854 57.365 58.200 0.032 0.000 1.058 38 S CB 1.395 64.582 63.200 -0.022 0.000 1.032 38 S HN 0.742 nan 8.310 nan 0.000 0.510 39 R N 1.790 122.175 120.500 -0.192 0.000 2.575 39 R HA 0.388 4.726 4.340 -0.003 0.000 0.293 39 R C -2.066 173.895 176.300 -0.564 0.000 0.983 39 R CA -0.460 55.407 56.100 -0.388 0.000 0.887 39 R CB 0.913 31.018 30.300 -0.326 0.000 1.184 39 R HN 0.663 nan 8.270 nan 0.000 0.445 40 Y N 1.899 121.964 120.300 -0.391 0.000 2.335 40 Y HA 0.283 4.831 4.550 -0.003 0.000 0.338 40 Y C 0.010 175.867 175.900 -0.071 0.000 0.977 40 Y CA -0.448 57.530 58.100 -0.203 0.000 1.114 40 Y CB 1.839 40.152 38.460 -0.245 0.000 1.182 40 Y HN 0.535 nan 8.280 nan 0.000 0.463 41 E N 2.027 122.292 120.200 0.109 0.000 2.210 41 E HA 0.646 4.994 4.350 -0.003 0.000 0.266 41 E C -1.408 175.386 176.600 0.323 0.000 0.883 41 E CA -0.588 55.908 56.400 0.161 0.000 0.761 41 E CB 1.201 30.840 29.700 -0.101 0.000 1.156 41 E HN 0.562 nan 8.360 nan 0.000 0.412 42 S N 2.183 118.120 115.700 0.394 0.000 2.500 42 S HA 0.565 5.033 4.470 -0.003 0.000 0.301 42 S C -0.833 173.972 174.600 0.342 0.000 1.092 42 S CA -0.750 57.679 58.200 0.382 0.000 1.030 42 S CB 1.742 65.257 63.200 0.524 0.000 1.031 42 S HN 0.656 nan 8.310 nan 0.000 0.483 43 T N -0.864 113.758 114.554 0.114 0.000 2.906 43 T HA 0.500 4.848 4.350 -0.003 0.000 0.295 43 T C 0.772 174.873 174.700 -0.999 0.000 1.075 43 T CA -0.990 60.959 62.100 -0.252 0.000 1.005 43 T CB 1.691 70.483 68.868 -0.127 0.000 1.136 43 T HN 0.464 nan 8.240 nan 0.000 0.498 44 R N 0.834 120.372 120.500 -1.603 0.000 2.105 44 R HA -0.125 4.213 4.340 -0.003 0.000 0.239 44 R C 2.338 178.284 176.300 -0.590 0.000 1.135 44 R CA 2.096 57.273 56.100 -1.538 0.000 0.967 44 R CB -0.615 28.891 30.300 -1.324 0.000 0.861 44 R HN 0.816 nan 8.270 nan 0.000 0.442 45 S N -1.683 113.786 115.700 -0.386 0.000 2.469 45 S HA 0.011 4.479 4.470 -0.003 0.000 0.238 45 S C 1.318 175.828 174.600 -0.150 0.000 0.998 45 S CA 0.979 59.061 58.200 -0.197 0.000 0.957 45 S CB 0.359 63.483 63.200 -0.126 0.000 0.764 45 S HN 0.609 nan 8.310 nan 0.000 0.514 46 G N 0.434 109.131 108.800 -0.171 0.000 2.273 46 G HA2 -0.119 3.839 3.960 -0.003 0.000 0.162 46 G HA3 -0.119 3.839 3.960 -0.003 0.000 0.162 46 G C -0.023 174.836 174.900 -0.069 0.000 1.006 46 G CA -0.605 44.437 45.100 -0.097 0.000 0.704 46 G HN 0.511 nan 8.290 nan 0.000 0.487 47 R N 0.707 121.174 120.500 -0.055 0.000 2.491 47 R HA 0.547 4.885 4.340 -0.003 0.000 0.283 47 R C -0.228 176.080 176.300 0.013 0.000 1.072 47 R CA -0.058 56.035 56.100 -0.012 0.000 1.048 47 R CB 0.468 30.781 30.300 0.021 0.000 0.983 47 R HN -0.016 nan 8.270 nan 0.000 0.450 48 R N 4.001 124.484 120.500 -0.028 0.000 2.412 48 R HA 0.182 4.521 4.340 -0.003 0.000 0.304 48 R C -0.064 176.278 176.300 0.069 0.000 1.066 48 R CA -0.552 55.482 56.100 -0.110 0.000 0.923 48 R CB 1.145 31.162 30.300 -0.472 0.000 1.156 48 R HN 0.797 nan 8.270 nan 0.000 0.513 49 M N 0.933 120.695 119.600 0.270 0.000 2.169 49 M HA -0.256 4.222 4.480 -0.003 0.000 0.196 49 M C -0.460 176.068 176.300 0.380 0.000 0.355 49 M CA 1.310 56.841 55.300 0.386 0.000 0.396 49 M CB -1.295 31.601 32.600 0.495 0.000 1.125 49 M HN 0.402 nan 8.290 nan 0.000 0.939 50 E N 0.874 121.192 120.200 0.198 0.000 2.338 50 E HA 0.385 4.733 4.350 -0.003 0.000 0.272 50 E C -0.317 176.248 176.600 -0.058 0.000 1.029 50 E CA -0.633 55.812 56.400 0.075 0.000 0.872 50 E CB 1.260 30.967 29.700 0.012 0.000 1.015 50 E HN 0.277 nan 8.360 nan 0.000 0.417 51 L N 2.607 123.742 121.223 -0.147 0.000 2.289 51 L HA 0.297 4.635 4.340 -0.003 0.000 0.285 51 L C -0.483 176.217 176.870 -0.283 0.000 1.049 51 L CA 0.212 54.799 54.840 -0.422 0.000 0.804 51 L CB 1.123 42.968 42.059 -0.357 0.000 1.195 51 L HN 0.622 nan 8.230 nan 0.000 0.428 52 S N 4.320 119.821 115.700 -0.333 0.000 2.651 52 S HA 0.859 5.327 4.470 -0.003 0.000 0.279 52 S C -0.739 173.696 174.600 -0.274 0.000 1.148 52 S CA -1.037 57.022 58.200 -0.235 0.000 0.837 52 S CB 1.523 64.617 63.200 -0.177 0.000 1.138 52 S HN 0.598 nan 8.310 nan 0.000 0.478 53 M N 0.240 119.676 119.600 -0.273 0.000 2.658 53 M HA 0.776 5.254 4.480 -0.003 0.000 0.295 53 M C -0.116 175.848 176.300 -0.561 0.000 1.248 53 M CA -0.539 54.517 55.300 -0.406 0.000 0.843 53 M CB 2.737 35.171 32.600 -0.277 0.000 1.749 53 M HN 1.074 nan 8.290 nan 0.000 0.464 54 G N 0.814 108.977 108.800 -1.061 0.000 2.692 54 G HA2 0.804 4.762 3.960 -0.003 0.000 0.291 54 G HA3 0.804 4.762 3.960 -0.003 0.000 0.291 54 G C -3.358 171.141 174.900 -0.668 0.000 1.423 54 G CA -1.101 43.422 45.100 -0.962 0.000 0.843 54 G HN 0.345 nan 8.290 nan 0.000 0.486 55 P HA 0.468 nan 4.420 nan 0.000 0.282 55 P C -0.534 176.887 177.300 0.201 0.000 1.249 55 P CA -0.409 62.699 63.100 0.013 0.000 0.806 55 P CB 1.801 33.516 31.700 0.025 0.000 0.984 56 I N 3.013 123.675 120.570 0.154 0.000 2.321 56 I HA 0.189 4.357 4.170 -0.003 0.000 0.291 56 I C 0.763 176.933 176.117 0.088 0.000 0.998 56 I CA -0.661 60.705 61.300 0.110 0.000 1.227 56 I CB 1.027 39.042 38.000 0.025 0.000 1.368 56 I HN 0.155 nan 8.210 nan 0.000 0.466 57 Q N 4.837 124.704 119.800 0.113 0.000 2.222 57 Q HA 0.405 4.743 4.340 -0.003 0.000 0.252 57 Q C 0.708 176.831 176.000 0.206 0.000 0.926 57 Q CA -0.494 55.387 55.803 0.130 0.000 0.899 57 Q CB 1.661 30.466 28.738 0.111 0.000 1.250 57 Q HN 0.800 nan 8.270 nan 0.000 0.441 58 A N 2.049 124.965 122.820 0.161 0.000 1.969 58 A HA -0.035 4.284 4.320 -0.003 0.000 0.218 58 A C 1.040 178.805 177.584 0.302 0.000 1.169 58 A CA 1.667 53.820 52.037 0.193 0.000 0.635 58 A CB -0.640 18.426 19.000 0.110 0.000 0.810 58 A HN 0.866 nan 8.150 nan 0.000 0.445 59 N N -1.680 117.110 118.700 0.151 0.000 2.381 59 N HA 0.600 5.338 4.740 -0.003 0.000 0.294 59 N C -0.907 174.350 175.510 -0.422 0.000 1.216 59 N CA -0.063 52.951 53.050 -0.059 0.000 0.803 59 N CB 0.973 39.428 38.487 -0.055 0.000 1.372 59 N HN 0.606 nan 8.380 nan 0.000 0.500 60 H N -0.832 117.720 119.070 -0.863 0.000 3.029 60 H HA 0.671 5.225 4.556 -0.003 0.000 0.358 60 H C -1.411 173.637 175.328 -0.467 0.000 1.129 60 H CA -0.167 55.384 56.048 -0.829 0.000 1.230 60 H CB 1.821 30.667 29.762 -1.527 0.000 1.827 60 H HN 0.688 nan 8.280 nan 0.000 0.530 61 T N 2.986 116.973 114.554 -0.946 0.000 2.893 61 T HA 0.775 5.123 4.350 -0.003 0.000 0.293 61 T C -0.240 174.003 174.700 -0.761 0.000 1.027 61 T CA -0.242 61.418 62.100 -0.733 0.000 0.988 61 T CB 1.608 70.268 68.868 -0.347 0.000 1.043 61 T HN 1.122 nan 8.240 nan 0.000 0.461 62 G N 0.613 109.130 108.800 -0.472 0.000 2.347 62 G HA2 0.306 4.265 3.960 -0.003 0.000 0.321 62 G HA3 0.306 4.265 3.960 -0.003 0.000 0.321 62 G C 0.165 175.019 174.900 -0.078 0.000 1.412 62 G CA -0.079 44.892 45.100 -0.214 0.000 0.990 62 G HN 0.956 nan 8.290 nan 0.000 0.637 63 T N -1.443 113.097 114.554 -0.024 0.000 3.188 63 T HA 0.515 4.863 4.350 -0.003 0.000 0.250 63 T C 1.328 176.050 174.700 0.037 0.000 1.077 63 T CA 1.066 63.172 62.100 0.009 0.000 0.967 63 T CB 0.230 69.097 68.868 -0.002 0.000 1.006 63 T HN 1.574 nan 8.240 nan 0.000 0.552 64 G N 1.582 110.420 108.800 0.063 0.000 2.634 64 G HA2 0.456 4.414 3.960 -0.003 0.000 0.255 64 G HA3 0.456 4.414 3.960 -0.003 0.000 0.255 64 G C -0.240 174.692 174.900 0.054 0.000 1.205 64 G CA -0.887 44.248 45.100 0.058 0.000 0.884 64 G HN 0.492 nan 8.290 nan 0.000 0.549 65 L N -0.067 121.170 121.223 0.023 0.000 2.559 65 L HA 0.362 4.700 4.340 -0.003 0.000 0.274 65 L C -0.274 176.587 176.870 -0.013 0.000 1.205 65 L CA -0.096 54.749 54.840 0.008 0.000 0.907 65 L CB 0.562 42.618 42.059 -0.004 0.000 1.153 65 L HN 0.333 nan 8.230 nan 0.000 0.490 66 L N 6.481 127.700 121.223 -0.006 0.000 2.333 66 L HA 0.556 4.894 4.340 -0.003 0.000 0.280 66 L C -1.283 175.571 176.870 -0.027 0.000 1.004 66 L CA -0.258 54.562 54.840 -0.033 0.000 0.820 66 L CB 1.465 43.534 42.059 0.017 0.000 1.247 66 L HN 0.550 nan 8.230 nan 0.000 0.416 67 L N 4.939 126.128 121.223 -0.057 0.000 2.280 67 L HA 0.523 4.861 4.340 -0.003 0.000 0.287 67 L C -0.319 176.525 176.870 -0.042 0.000 1.023 67 L CA -0.427 54.389 54.840 -0.040 0.000 0.819 67 L CB 1.547 43.577 42.059 -0.048 0.000 1.212 67 L HN 0.576 nan 8.230 nan 0.000 0.420 68 T N 4.105 118.650 114.554 -0.015 0.000 2.756 68 T HA 0.343 4.691 4.350 -0.003 0.000 0.290 68 T C -0.099 174.607 174.700 0.011 0.000 0.985 68 T CA -0.459 61.631 62.100 -0.018 0.000 0.955 68 T CB 1.364 70.230 68.868 -0.005 0.000 0.930 68 T HN 0.242 nan 8.240 nan 0.000 0.451 69 L N 4.021 125.260 121.223 0.025 0.000 2.490 69 L HA 0.129 4.467 4.340 -0.003 0.000 0.274 69 L C 0.237 177.136 176.870 0.048 0.000 1.201 69 L CA 0.757 55.635 54.840 0.064 0.000 0.869 69 L CB 0.331 42.463 42.059 0.123 0.000 1.123 69 L HN 0.635 nan 8.230 nan 0.000 0.484 70 Q N 6.673 126.510 119.800 0.062 0.000 2.700 70 Q HA 0.266 4.604 4.340 -0.003 0.000 0.249 70 Q C -1.815 174.216 176.000 0.052 0.000 1.033 70 Q CA -1.542 54.294 55.803 0.054 0.000 0.804 70 Q CB 0.972 29.750 28.738 0.067 0.000 1.164 70 Q HN 0.507 nan 8.270 nan 0.000 0.500 71 P HA -0.222 nan 4.420 nan 0.000 0.228 71 P C 0.972 178.276 177.300 0.007 0.000 1.151 71 P CA 1.122 64.239 63.100 0.028 0.000 0.770 71 P CB 0.369 32.086 31.700 0.028 0.000 0.786 72 E N 0.041 120.241 120.200 -0.000 0.000 2.152 72 E HA -0.132 4.216 4.350 -0.003 0.000 0.192 72 E C 0.443 177.001 176.600 -0.069 0.000 0.983 72 E CA 0.930 57.316 56.400 -0.024 0.000 0.818 72 E CB -0.721 28.971 29.700 -0.014 0.000 0.758 72 E HN 0.237 nan 8.360 nan 0.000 0.467 73 Q N 1.681 121.437 119.800 -0.074 0.000 2.389 73 Q HA 0.305 4.643 4.340 -0.003 0.000 0.244 73 Q C -0.770 175.015 176.000 -0.358 0.000 1.056 73 Q CA 0.172 55.848 55.803 -0.213 0.000 0.908 73 Q CB 1.111 29.815 28.738 -0.057 0.000 1.273 73 Q HN 0.153 nan 8.270 nan 0.000 0.471 74 K N 2.487 122.595 120.400 -0.487 0.000 2.244 74 K HA 0.516 4.834 4.320 -0.003 0.000 0.260 74 K C -0.472 175.816 176.600 -0.521 0.000 0.951 74 K CA -0.222 55.868 56.287 -0.329 0.000 0.826 74 K CB 1.159 33.574 32.500 -0.143 0.000 1.108 74 K HN 0.233 nan 8.250 nan 0.000 0.433 75 F N 0.324 120.294 119.950 0.034 0.000 3.114 75 F HA 0.176 4.701 4.527 -0.003 0.000 0.195 75 F C 0.788 176.622 175.800 0.056 0.000 1.540 75 F CA -0.659 57.372 58.000 0.053 0.000 0.910 75 F CB -0.050 38.964 39.000 0.022 0.000 1.972 75 F HN 0.365 nan 8.300 nan 0.000 0.385 76 Q N 2.281 122.255 119.800 0.290 0.000 2.354 76 Q HA 0.225 4.563 4.340 -0.003 0.000 0.244 76 Q C -1.275 174.799 176.000 0.123 0.000 0.969 76 Q CA -0.177 55.730 55.803 0.173 0.000 0.885 76 Q CB 0.989 29.817 28.738 0.150 0.000 1.241 76 Q HN 0.482 nan 8.270 nan 0.000 0.461 77 K N 1.241 121.698 120.400 0.095 0.000 2.174 77 K HA 0.349 4.667 4.320 -0.003 0.000 0.275 77 K C -0.576 176.054 176.600 0.050 0.000 1.015 77 K CA -0.673 55.653 56.287 0.065 0.000 0.933 77 K CB 1.506 34.038 32.500 0.053 0.000 1.025 77 K HN 0.420 nan 8.250 nan 0.000 0.463 78 V N 3.773 123.703 119.914 0.026 0.000 2.488 78 V HA 0.002 4.120 4.120 -0.003 0.000 0.277 78 V C 1.228 177.290 176.094 -0.054 0.000 1.046 78 V CA -0.013 62.280 62.300 -0.012 0.000 0.986 78 V CB 1.143 32.978 31.823 0.019 0.000 0.989 78 V HN 0.752 nan 8.190 nan 0.000 0.475 79 K N 3.838 124.185 120.400 -0.089 0.000 2.067 79 K HA 0.353 4.671 4.320 -0.003 0.000 0.203 79 K C 0.714 177.168 176.600 -0.243 0.000 1.048 79 K CA 1.444 57.622 56.287 -0.181 0.000 0.954 79 K CB -0.038 32.343 32.500 -0.198 0.000 0.737 79 K HN 1.003 nan 8.250 nan 0.000 0.444 80 G N -2.044 106.572 108.800 -0.307 0.000 2.350 80 G HA2 0.253 4.211 3.960 -0.003 0.000 0.276 80 G HA3 0.253 4.211 3.960 -0.003 0.000 0.276 80 G C -1.548 172.931 174.900 -0.702 0.000 1.313 80 G CA -0.814 44.079 45.100 -0.345 0.000 0.903 80 G HN 0.028 nan 8.290 nan 0.000 0.490 81 F N -0.260 119.640 119.950 -0.084 0.000 2.601 81 F HA 0.840 5.365 4.527 -0.003 0.000 0.309 81 F C 0.784 176.315 175.800 -0.449 0.000 1.089 81 F CA 0.498 58.386 58.000 -0.188 0.000 0.940 81 F CB 2.372 41.287 39.000 -0.142 0.000 1.273 81 F HN 1.301 nan 8.300 nan 0.000 0.450 82 G N 0.011 108.500 108.800 -0.518 0.000 2.435 82 G HA2 0.586 4.544 3.960 -0.003 0.000 0.228 82 G HA3 0.586 4.544 3.960 -0.003 0.000 0.228 82 G C -1.201 173.284 174.900 -0.690 0.000 1.198 82 G CA 0.018 44.468 45.100 -1.084 0.000 0.948 82 G HN 1.128 nan 8.290 nan 0.000 0.487 83 G N -1.599 107.024 108.800 -0.294 0.000 2.663 83 G HA2 0.760 4.718 3.960 -0.003 0.000 0.299 83 G HA3 0.760 4.718 3.960 -0.003 0.000 0.299 83 G C -1.222 173.726 174.900 0.080 0.000 1.372 83 G CA 0.497 45.560 45.100 -0.062 0.000 0.781 83 G HN 1.773 nan 8.290 nan 0.000 0.491 84 A N -0.237 122.643 122.820 0.101 0.000 2.276 84 A HA 0.634 4.952 4.320 -0.003 0.000 0.316 84 A C -0.146 177.457 177.584 0.033 0.000 1.229 84 A CA -0.572 51.551 52.037 0.143 0.000 0.851 84 A CB 1.180 20.340 19.000 0.265 0.000 1.165 84 A HN 0.713 nan 8.150 nan 0.000 0.513 85 M N 4.127 123.786 119.600 0.099 0.000 3.422 85 M HA 0.192 4.670 4.480 -0.003 0.000 0.248 85 M C 0.712 177.032 176.300 0.033 0.000 1.433 85 M CA -0.089 55.252 55.300 0.068 0.000 1.592 85 M CB -0.820 31.849 32.600 0.114 0.000 1.078 85 M HN 0.751 nan 8.290 nan 0.000 0.578 86 T N -1.238 113.248 114.554 -0.112 0.000 2.813 86 T HA 0.190 4.538 4.350 -0.003 0.000 0.297 86 T C 0.871 175.545 174.700 -0.043 0.000 1.036 86 T CA -0.643 61.364 62.100 -0.156 0.000 1.044 86 T CB 0.668 69.282 68.868 -0.423 0.000 0.993 86 T HN 0.485 nan 8.240 nan 0.000 0.535 87 D N 1.214 121.618 120.400 0.007 0.000 2.116 87 D HA -0.138 4.500 4.640 -0.003 0.000 0.193 87 D C 2.352 178.676 176.300 0.040 0.000 0.998 87 D CA 1.925 55.958 54.000 0.056 0.000 0.836 87 D CB -0.883 39.976 40.800 0.099 0.000 0.951 87 D HN 0.757 nan 8.370 nan 0.000 0.449 88 A N 0.914 123.759 122.820 0.041 0.000 1.877 88 A HA -0.069 4.249 4.320 -0.003 0.000 0.216 88 A C 2.332 179.921 177.584 0.008 0.000 1.186 88 A CA 2.514 54.592 52.037 0.068 0.000 0.620 88 A CB -0.832 18.297 19.000 0.216 0.000 0.822 88 A HN 0.255 nan 8.150 nan 0.000 0.443 89 A N -0.210 122.573 122.820 -0.062 0.000 1.902 89 A HA 0.166 4.484 4.320 -0.003 0.000 0.217 89 A C 2.522 180.104 177.584 -0.004 0.000 1.181 89 A CA 2.135 54.142 52.037 -0.051 0.000 0.623 89 A CB -1.058 17.891 19.000 -0.085 0.000 0.818 89 A HN 1.078 nan 8.150 nan 0.000 0.443 90 A N -0.218 122.606 122.820 0.006 0.000 1.883 90 A HA -0.079 4.239 4.320 -0.003 0.000 0.217 90 A C 2.181 179.775 177.584 0.016 0.000 1.186 90 A CA 1.560 53.610 52.037 0.021 0.000 0.624 90 A CB -0.665 18.356 19.000 0.034 0.000 0.822 90 A HN 0.474 nan 8.150 nan 0.000 0.444 91 L N -0.286 120.949 121.223 0.020 0.000 2.042 91 L HA -0.219 4.119 4.340 -0.003 0.000 0.210 91 L C 2.448 179.325 176.870 0.012 0.000 1.076 91 L CA 1.315 56.167 54.840 0.020 0.000 0.749 91 L CB -0.563 41.516 42.059 0.033 0.000 0.893 91 L HN 0.440 nan 8.230 nan 0.000 0.432 92 N N 0.137 118.843 118.700 0.009 0.000 2.135 92 N HA -0.093 4.645 4.740 -0.003 0.000 0.186 92 N C 1.953 177.451 175.510 -0.022 0.000 1.027 92 N CA 1.288 54.337 53.050 -0.001 0.000 0.849 92 N CB -0.061 38.427 38.487 0.001 0.000 1.002 92 N HN 0.303 nan 8.380 nan 0.000 0.425 93 I N 1.325 121.878 120.570 -0.027 0.000 2.208 93 I HA -0.241 3.927 4.170 -0.003 0.000 0.245 93 I C 1.914 178.005 176.117 -0.043 0.000 1.097 93 I CA 0.998 62.264 61.300 -0.057 0.000 1.363 93 I CB -0.190 37.791 38.000 -0.031 0.000 1.051 93 I HN 0.054 nan 8.210 nan 0.000 0.413 94 L N 0.307 121.519 121.223 -0.018 0.000 2.465 94 L HA -0.040 4.298 4.340 -0.003 0.000 0.224 94 L C 2.600 179.466 176.870 -0.007 0.000 1.145 94 L CA 0.487 55.321 54.840 -0.010 0.000 0.834 94 L CB -0.516 41.543 42.059 -0.001 0.000 0.944 94 L HN 0.200 nan 8.230 nan 0.000 0.451 95 A N -0.072 122.744 122.820 -0.007 0.000 2.119 95 A HA 0.051 4.369 4.320 -0.003 0.000 0.217 95 A C 1.223 178.807 177.584 -0.000 0.000 1.153 95 A CA 0.431 52.468 52.037 -0.001 0.000 0.692 95 A CB -0.324 18.678 19.000 0.002 0.000 0.799 95 A HN 0.254 nan 8.150 nan 0.000 0.458 96 L N 0.742 121.960 121.223 -0.009 0.000 2.466 96 L HA 0.205 4.543 4.340 -0.003 0.000 0.257 96 L C 1.128 178.003 176.870 0.008 0.000 1.189 96 L CA -0.390 54.452 54.840 0.003 0.000 0.813 96 L CB 0.804 42.855 42.059 -0.013 0.000 1.118 96 L HN 0.381 nan 8.230 nan 0.000 0.471 97 S N 0.476 116.189 115.700 0.021 0.000 2.579 97 S HA 0.151 4.619 4.470 -0.003 0.000 0.275 97 S C -1.935 172.676 174.600 0.017 0.000 1.345 97 S CA -1.048 57.163 58.200 0.020 0.000 1.031 97 S CB 0.884 64.100 63.200 0.027 0.000 0.892 97 S HN 0.403 nan 8.310 nan 0.000 0.529 98 P HA -0.029 nan 4.420 nan 0.000 0.216 98 P C -1.567 175.743 177.300 0.017 0.000 1.153 98 P CA 1.286 64.392 63.100 0.010 0.000 0.858 98 P CB -1.133 30.572 31.700 0.010 0.000 0.789 99 P HA -0.138 nan 4.420 nan 0.000 0.217 99 P C 1.440 178.777 177.300 0.062 0.000 1.150 99 P CA 1.887 65.010 63.100 0.038 0.000 0.832 99 P CB -0.618 31.105 31.700 0.039 0.000 0.787 100 A N -0.395 122.474 122.820 0.081 0.000 1.930 100 A HA -0.237 4.081 4.320 -0.003 0.000 0.217 100 A C 2.248 179.848 177.584 0.027 0.000 1.175 100 A CA 1.401 53.534 52.037 0.161 0.000 0.627 100 A CB -1.282 17.834 19.000 0.194 0.000 0.815 100 A HN 0.162 nan 8.150 nan 0.000 0.443 101 Q N -0.166 119.613 119.800 -0.036 0.000 2.077 101 Q HA -0.211 4.127 4.340 -0.003 0.000 0.206 101 Q C 1.785 177.738 176.000 -0.079 0.000 0.989 101 Q CA 1.641 57.387 55.803 -0.096 0.000 0.853 101 Q CB -0.273 28.440 28.738 -0.042 0.000 0.907 101 Q HN 0.630 nan 8.270 nan 0.000 0.418 102 N N 0.394 119.084 118.700 -0.016 0.000 2.188 102 N HA -0.093 4.645 4.740 -0.003 0.000 0.184 102 N C 1.817 177.337 175.510 0.018 0.000 1.018 102 N CA 0.906 53.962 53.050 0.009 0.000 0.858 102 N CB -0.147 38.353 38.487 0.023 0.000 0.989 102 N HN 0.230 nan 8.380 nan 0.000 0.426 103 L N 0.543 121.791 121.223 0.042 0.000 2.056 103 L HA -0.063 4.275 4.340 -0.003 0.000 0.207 103 L C 2.385 179.282 176.870 0.045 0.000 1.078 103 L CA 0.555 55.463 54.840 0.113 0.000 0.749 103 L CB -0.400 41.807 42.059 0.247 0.000 0.901 103 L HN 0.134 nan 8.230 nan 0.000 0.433 104 L N -0.119 120.905 121.223 -0.331 0.000 2.012 104 L HA -0.251 4.087 4.340 -0.003 0.000 0.210 104 L C 2.509 179.227 176.870 -0.253 0.000 1.073 104 L CA 1.513 55.910 54.840 -0.739 0.000 0.748 104 L CB -0.109 41.260 42.059 -1.151 0.000 0.891 104 L HN 0.173 nan 8.230 nan 0.000 0.431 105 L N -0.416 120.773 121.223 -0.057 0.000 2.083 105 L HA -0.239 4.099 4.340 -0.003 0.000 0.209 105 L C 2.655 179.657 176.870 0.221 0.000 1.083 105 L CA 1.394 56.353 54.840 0.198 0.000 0.752 105 L CB -0.561 41.611 42.059 0.187 0.000 0.899 105 L HN 0.227 nan 8.230 nan 0.000 0.433 106 K N -0.302 120.162 120.400 0.107 0.000 2.057 106 K HA -0.128 4.190 4.320 -0.003 0.000 0.207 106 K C 2.322 178.965 176.600 0.071 0.000 1.049 106 K CA 1.525 57.874 56.287 0.104 0.000 0.931 106 K CB -0.158 32.386 32.500 0.072 0.000 0.714 106 K HN 0.158 nan 8.250 nan 0.000 0.440 107 S N 0.311 116.013 115.700 0.003 0.000 2.374 107 S HA -0.184 4.284 4.470 -0.003 0.000 0.227 107 S C 1.803 176.396 174.600 -0.010 0.000 1.037 107 S CA 1.436 59.621 58.200 -0.025 0.000 1.024 107 S CB -0.322 62.722 63.200 -0.260 0.000 0.861 107 S HN 0.343 nan 8.310 nan 0.000 0.456 108 Y N -1.061 119.133 120.300 -0.175 0.000 2.231 108 Y HA 0.091 4.639 4.550 -0.003 0.000 0.294 108 Y C 1.637 177.135 175.900 -0.670 0.000 1.120 108 Y CA 0.707 58.376 58.100 -0.718 0.000 1.141 108 Y CB 0.022 37.762 38.460 -1.199 0.000 1.022 108 Y HN 0.204 nan 8.280 nan 0.000 0.523 109 F N -1.043 118.983 119.950 0.126 0.000 2.704 109 F HA 0.126 4.651 4.527 -0.003 0.000 0.304 109 F C 1.062 176.904 175.800 0.070 0.000 1.094 109 F CA -0.403 57.666 58.000 0.115 0.000 1.275 109 F CB 0.371 39.444 39.000 0.121 0.000 1.073 109 F HN -0.184 nan 8.300 nan 0.000 0.586 110 S N -0.735 115.071 115.700 0.178 0.000 2.690 110 S HA 0.252 4.720 4.470 -0.003 0.000 0.291 110 S C 0.907 175.541 174.600 0.056 0.000 1.138 110 S CA -0.505 57.767 58.200 0.120 0.000 1.013 110 S CB 1.833 65.097 63.200 0.106 0.000 1.053 110 S HN 0.058 nan 8.310 nan 0.000 0.539 111 E N 0.547 120.769 120.200 0.036 0.000 2.268 111 E HA -0.059 4.289 4.350 -0.003 0.000 0.195 111 E C 1.477 178.067 176.600 -0.017 0.000 0.995 111 E CA 1.232 57.622 56.400 -0.018 0.000 0.836 111 E CB -0.161 29.534 29.700 -0.008 0.000 0.763 111 E HN 0.806 nan 8.360 nan 0.000 0.491 112 E N -0.861 119.373 120.200 0.056 0.000 2.482 112 E HA 0.054 4.402 4.350 -0.003 0.000 0.196 112 E C 1.061 177.814 176.600 0.256 0.000 1.047 112 E CA 0.486 56.971 56.400 0.142 0.000 0.869 112 E CB 0.384 30.151 29.700 0.111 0.000 0.836 112 E HN 0.205 nan 8.360 nan 0.000 0.520 113 G N 1.577 110.470 108.800 0.155 0.000 3.194 113 G HA2 0.327 4.285 3.960 -0.003 0.000 0.160 113 G HA3 0.327 4.285 3.960 -0.003 0.000 0.160 113 G C 0.742 175.660 174.900 0.030 0.000 1.267 113 G CA -0.447 44.774 45.100 0.202 0.000 0.962 113 G HN 0.183 nan 8.290 nan 0.000 0.612 114 I N -2.170 118.347 120.570 -0.088 0.000 3.941 114 I HA 0.475 4.643 4.170 -0.003 0.000 0.335 114 I C 1.187 177.169 176.117 -0.226 0.000 1.402 114 I CA 0.325 61.448 61.300 -0.295 0.000 1.112 114 I CB 0.293 38.005 38.000 -0.481 0.000 1.043 114 I HN 0.754 nan 8.210 nan 0.000 0.395 115 G N 1.453 110.184 108.800 -0.116 0.000 2.305 115 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.287 115 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.287 115 G C 0.033 175.015 174.900 0.137 0.000 1.036 115 G CA -0.044 45.050 45.100 -0.010 0.000 0.887 115 G HN 0.664 nan 8.290 nan 0.000 0.505 116 Y N 0.221 120.484 120.300 -0.061 0.000 2.811 116 Y HA -0.011 4.538 4.550 -0.003 0.000 0.334 116 Y C 1.698 177.693 175.900 0.157 0.000 1.247 116 Y CA 0.554 58.645 58.100 -0.016 0.000 1.526 116 Y CB 0.517 38.795 38.460 -0.303 0.000 1.284 116 Y HN 0.494 nan 8.280 nan 0.000 0.586 117 N N 3.115 121.951 118.700 0.227 0.000 2.194 117 N HA 0.176 4.914 4.740 -0.003 0.000 0.231 117 N C -0.907 174.646 175.510 0.072 0.000 1.247 117 N CA 0.141 53.282 53.050 0.152 0.000 0.884 117 N CB 0.354 38.877 38.487 0.059 0.000 1.146 117 N HN 0.476 nan 8.380 nan 0.000 0.516 118 I N 1.179 121.802 120.570 0.089 0.000 2.582 118 I HA 0.473 4.641 4.170 -0.003 0.000 0.292 118 I C -0.821 175.393 176.117 0.161 0.000 1.066 118 I CA -0.830 60.516 61.300 0.076 0.000 1.053 118 I CB 2.404 40.435 38.000 0.051 0.000 1.241 118 I HN -0.154 nan 8.210 nan 0.000 0.421 119 I N 5.403 126.081 120.570 0.179 0.000 2.447 119 I HA 0.428 4.596 4.170 -0.003 0.000 0.287 119 I C -0.271 175.984 176.117 0.229 0.000 1.023 119 I CA -0.609 60.812 61.300 0.202 0.000 1.083 119 I CB 2.010 40.095 38.000 0.141 0.000 1.245 119 I HN 0.525 nan 8.210 nan 0.000 0.434 120 R N 5.400 126.055 120.500 0.258 0.000 2.349 120 R HA 0.664 5.002 4.340 -0.003 0.000 0.299 120 R C -1.437 175.069 176.300 0.343 0.000 1.027 120 R CA -0.374 55.924 56.100 0.330 0.000 0.958 120 R CB 1.366 31.878 30.300 0.353 0.000 1.047 120 R HN 0.459 nan 8.270 nan 0.000 0.468 121 V N 7.209 127.359 119.914 0.393 0.000 2.376 121 V HA 0.325 4.443 4.120 -0.003 0.000 0.287 121 V C -2.255 174.044 176.094 0.342 0.000 1.015 121 V CA -2.142 60.386 62.300 0.380 0.000 0.834 121 V CB 1.598 33.722 31.823 0.501 0.000 1.001 121 V HN 0.838 nan 8.190 nan 0.000 0.428 122 P HA 0.232 nan 4.420 nan 0.000 0.268 122 P C -0.237 177.144 177.300 0.134 0.000 1.205 122 P CA -0.026 63.239 63.100 0.274 0.000 0.771 122 P CB 0.426 32.115 31.700 -0.019 0.000 0.858 123 M N 3.315 122.912 119.600 -0.004 0.000 2.319 123 M HA 0.398 4.876 4.480 -0.003 0.000 0.343 123 M C 0.705 176.885 176.300 -0.200 0.000 1.364 123 M CA 0.316 55.490 55.300 -0.210 0.000 1.292 123 M CB -0.740 31.531 32.600 -0.550 0.000 1.432 123 M HN 0.599 nan 8.290 nan 0.000 0.448 124 A N 1.566 124.188 122.820 -0.330 0.000 5.939 124 A HA -0.166 4.152 4.320 -0.003 0.000 0.250 124 A C 0.292 177.567 177.584 -0.514 0.000 2.234 124 A CA 0.342 52.014 52.037 -0.609 0.000 0.707 124 A CB -1.737 16.661 19.000 -1.004 0.000 1.007 124 A HN 0.875 nan 8.150 nan 0.000 0.351 125 S N -0.166 114.962 115.700 -0.952 0.000 2.601 125 S HA 0.618 5.086 4.470 -0.003 0.000 0.271 125 S C 0.495 174.822 174.600 -0.455 0.000 1.305 125 S CA 0.282 57.989 58.200 -0.822 0.000 1.022 125 S CB 0.607 63.135 63.200 -1.120 0.000 0.940 125 S HN 2.549 nan 8.310 nan 0.000 0.525 126 C N 0.696 119.746 119.300 -0.417 0.000 3.301 126 C HA 0.651 5.109 4.460 -0.003 0.000 0.367 126 C C 1.348 176.274 174.990 -0.106 0.000 1.980 126 C CA -0.000 58.724 59.018 -0.489 0.000 1.349 126 C CB 0.642 27.515 27.740 -1.444 0.000 2.412 126 C HN 0.886 nan 8.230 nan 0.000 0.451 127 D N 0.664 120.929 120.400 -0.225 0.000 2.178 127 D HA -0.122 4.516 4.640 -0.003 0.000 0.201 127 D C 0.664 176.695 176.300 -0.450 0.000 0.980 127 D CA 1.197 54.915 54.000 -0.470 0.000 0.842 127 D CB -0.480 39.439 40.800 -1.468 0.000 0.948 127 D HN 0.593 nan 8.370 nan 0.000 0.472 128 F N 1.334 121.183 119.950 -0.170 0.000 2.833 128 F HA 0.291 4.816 4.527 -0.003 0.000 0.327 128 F C 0.350 176.091 175.800 -0.099 0.000 1.184 128 F CA -0.054 57.854 58.000 -0.154 0.000 1.328 128 F CB -0.002 38.812 39.000 -0.309 0.000 1.440 128 F HN -0.251 nan 8.300 nan 0.000 0.569 129 S N 0.288 116.023 115.700 0.058 0.000 2.595 129 S HA 0.459 4.927 4.470 -0.003 0.000 0.281 129 S C 0.858 175.540 174.600 0.136 0.000 1.117 129 S CA -0.740 57.510 58.200 0.083 0.000 0.873 129 S CB 1.851 65.050 63.200 -0.002 0.000 1.108 129 S HN 0.401 nan 8.310 nan 0.000 0.477 130 I N -0.792 119.844 120.570 0.111 0.000 3.783 130 I HA 0.369 4.537 4.170 -0.003 0.000 0.310 130 I C 0.482 176.633 176.117 0.057 0.000 1.274 130 I CA -0.087 61.282 61.300 0.114 0.000 1.294 130 I CB 0.034 38.088 38.000 0.090 0.000 1.051 130 I HN 0.488 nan 8.210 nan 0.000 0.435 131 R N 1.092 121.598 120.500 0.010 0.000 2.808 131 R HA 0.579 4.917 4.340 -0.003 0.000 0.272 131 R C -0.648 175.525 176.300 -0.212 0.000 0.995 131 R CA -0.443 55.604 56.100 -0.089 0.000 0.917 131 R CB 0.991 31.295 30.300 0.007 0.000 1.217 131 R HN 0.096 nan 8.270 nan 0.000 0.471 132 T N -0.390 113.926 114.554 -0.396 0.000 2.837 132 T HA 0.632 4.980 4.350 -0.003 0.000 0.285 132 T C -0.698 173.904 174.700 -0.163 0.000 0.984 132 T CA -0.506 61.286 62.100 -0.514 0.000 1.049 132 T CB 0.641 69.043 68.868 -0.778 0.000 0.947 132 T HN 0.697 nan 8.240 nan 0.000 0.472 133 Y N -0.834 119.325 120.300 -0.234 0.000 2.638 133 Y HA 0.632 5.180 4.550 -0.003 0.000 0.334 133 Y C -0.476 175.320 175.900 -0.174 0.000 1.182 133 Y CA -0.997 57.007 58.100 -0.159 0.000 1.102 133 Y CB 0.512 38.900 38.460 -0.121 0.000 1.343 133 Y HN 0.954 nan 8.280 nan 0.000 0.463 134 T N -2.216 112.327 114.554 -0.018 0.000 2.841 134 T HA 0.439 4.787 4.350 -0.003 0.000 0.276 134 T C -0.245 174.507 174.700 0.087 0.000 1.003 134 T CA -0.600 61.456 62.100 -0.074 0.000 0.995 134 T CB 0.995 69.855 68.868 -0.015 0.000 1.260 134 T HN 0.775 nan 8.240 nan 0.000 0.581 135 Y N -0.255 120.129 120.300 0.140 0.000 2.511 135 Y HA 0.481 5.029 4.550 -0.003 0.000 0.279 135 Y C 1.646 177.384 175.900 -0.270 0.000 1.157 135 Y CA -0.302 57.608 58.100 -0.316 0.000 1.300 135 Y CB 0.400 38.195 38.460 -1.109 0.000 1.052 135 Y HN 0.747 nan 8.280 nan 0.000 0.529 136 A N -0.307 122.694 122.820 0.302 0.000 3.355 136 A HA 0.249 4.567 4.320 -0.003 0.000 0.290 136 A C -0.141 177.743 177.584 0.499 0.000 0.973 136 A CA -0.435 51.861 52.037 0.433 0.000 0.933 136 A CB -0.204 19.228 19.000 0.720 0.000 1.138 136 A HN 0.123 nan 8.150 nan 0.000 0.490 137 D N 0.369 120.968 120.400 0.332 0.000 2.347 137 D HA -0.003 4.635 4.640 -0.003 0.000 0.213 137 D C 0.358 176.824 176.300 0.277 0.000 0.985 137 D CA 0.950 55.142 54.000 0.320 0.000 0.879 137 D CB 0.237 41.142 40.800 0.174 0.000 0.919 137 D HN 0.391 nan 8.370 nan 0.000 0.526 138 T N 3.705 118.361 114.554 0.171 0.000 2.793 138 T HA 0.132 4.480 4.350 -0.003 0.000 0.289 138 T C -2.370 172.133 174.700 -0.327 0.000 0.956 138 T CA -1.034 61.053 62.100 -0.022 0.000 1.177 138 T CB 1.065 69.924 68.868 -0.016 0.000 0.897 138 T HN -0.038 nan 8.240 nan 0.000 0.533 139 P HA 0.121 nan 4.420 nan 0.000 0.266 139 P C 0.195 176.809 177.300 -1.143 0.000 1.195 139 P CA 0.186 62.771 63.100 -0.858 0.000 0.768 139 P CB 0.278 31.788 31.700 -0.317 0.000 0.838 140 D N -0.591 118.675 120.400 -1.890 0.000 3.041 140 D HA -0.186 4.452 4.640 -0.003 0.000 0.220 140 D C -0.064 175.560 176.300 -1.126 0.000 1.157 140 D CA 1.079 54.308 54.000 -1.284 0.000 0.876 140 D CB -1.937 38.653 40.800 -0.350 0.000 1.107 140 D HN 0.472 nan 8.370 nan 0.000 0.422 141 D N -0.560 118.991 120.400 -1.415 0.000 2.688 141 D HA 0.127 4.765 4.640 -0.003 0.000 0.228 141 D C 1.012 177.230 176.300 -0.135 0.000 1.116 141 D CA -0.222 53.483 54.000 -0.490 0.000 1.023 141 D CB -0.767 39.912 40.800 -0.202 0.000 1.100 141 D HN 0.134 nan 8.370 nan 0.000 0.487 142 F N 0.418 120.393 119.950 0.041 0.000 2.269 142 F HA -0.131 4.394 4.527 -0.003 0.000 0.301 142 F C 2.285 178.168 175.800 0.138 0.000 1.082 142 F CA 0.899 59.031 58.000 0.219 0.000 1.360 142 F CB -0.140 38.933 39.000 0.123 0.000 1.041 142 F HN 0.297 nan 8.300 nan 0.000 0.512 143 Q N -0.002 119.876 119.800 0.130 0.000 2.378 143 Q HA 0.033 4.371 4.340 -0.003 0.000 0.205 143 Q C 0.780 176.701 176.000 -0.132 0.000 0.954 143 Q CA 0.450 56.174 55.803 -0.132 0.000 0.901 143 Q CB 0.096 28.495 28.738 -0.564 0.000 0.981 143 Q HN 0.377 nan 8.270 nan 0.000 0.483 144 L N 0.227 121.487 121.223 0.062 0.000 3.717 144 L HA -0.322 4.016 4.340 -0.003 0.000 0.411 144 L C 0.520 177.516 176.870 0.211 0.000 1.233 144 L CA 0.153 55.131 54.840 0.231 0.000 0.917 144 L CB -2.118 40.133 42.059 0.319 0.000 1.902 144 L HN 0.471 nan 8.230 nan 0.000 0.894 145 H N -0.626 118.556 119.070 0.186 0.000 2.491 145 H HA -0.064 4.490 4.556 -0.003 0.000 0.290 145 H C 1.549 176.971 175.328 0.157 0.000 1.050 145 H CA 1.616 57.749 56.048 0.142 0.000 1.309 145 H CB 0.107 29.928 29.762 0.098 0.000 1.392 145 H HN 0.579 nan 8.280 nan 0.000 0.554 146 N N 0.035 118.908 118.700 0.289 0.000 2.235 146 N HA 0.039 4.777 4.740 -0.003 0.000 0.209 146 N C -0.615 175.052 175.510 0.262 0.000 1.122 146 N CA -0.299 52.888 53.050 0.229 0.000 0.845 146 N CB 0.336 38.918 38.487 0.158 0.000 1.004 146 N HN 0.157 nan 8.380 nan 0.000 0.499 147 F N 2.673 122.727 119.950 0.173 0.000 2.571 147 F HA 0.068 4.593 4.527 -0.003 0.000 0.384 147 F C 0.486 176.343 175.800 0.095 0.000 1.058 147 F CA -0.109 57.980 58.000 0.147 0.000 1.200 147 F CB 0.252 39.308 39.000 0.093 0.000 1.077 147 F HN -0.029 nan 8.300 nan 0.000 0.558 148 S N 6.014 121.664 115.700 -0.083 0.000 2.570 148 S HA 0.590 5.058 4.470 -0.003 0.000 0.270 148 S C -1.231 173.289 174.600 -0.135 0.000 1.149 148 S CA -1.250 56.955 58.200 0.009 0.000 0.837 148 S CB 1.244 64.485 63.200 0.068 0.000 1.124 148 S HN 0.632 nan 8.310 nan 0.000 0.465 149 L N 2.581 123.756 121.223 -0.080 0.000 2.331 149 L HA 0.493 4.831 4.340 -0.003 0.000 0.278 149 L C -1.789 175.087 176.870 0.010 0.000 1.106 149 L CA -1.621 53.177 54.840 -0.071 0.000 0.824 149 L CB 0.469 42.464 42.059 -0.107 0.000 1.142 149 L HN 0.586 nan 8.230 nan 0.000 0.443 150 P HA 0.168 nan 4.420 nan 0.000 0.282 150 P C 0.092 177.352 177.300 -0.067 0.000 1.287 150 P CA -0.547 62.518 63.100 -0.059 0.000 0.792 150 P CB 0.842 32.415 31.700 -0.211 0.000 1.163 151 E N -0.239 119.908 120.200 -0.089 0.000 2.209 151 E HA -0.219 4.129 4.350 -0.003 0.000 0.196 151 E C 1.537 178.101 176.600 -0.060 0.000 0.993 151 E CA 1.320 57.679 56.400 -0.068 0.000 0.819 151 E CB -0.138 29.524 29.700 -0.062 0.000 0.745 151 E HN 0.489 nan 8.360 nan 0.000 0.477 152 E N 0.877 121.026 120.200 -0.086 0.000 2.118 152 E HA -0.185 4.163 4.350 -0.003 0.000 0.195 152 E C 1.370 178.008 176.600 0.065 0.000 0.992 152 E CA 1.628 58.020 56.400 -0.014 0.000 0.804 152 E CB -0.003 29.686 29.700 -0.018 0.000 0.741 152 E HN 0.308 nan 8.360 nan 0.000 0.458 153 D N -1.120 119.331 120.400 0.085 0.000 2.146 153 D HA -0.098 4.540 4.640 -0.003 0.000 0.209 153 D C 2.038 178.255 176.300 -0.138 0.000 0.973 153 D CA 1.925 55.960 54.000 0.060 0.000 0.860 153 D CB -0.350 40.534 40.800 0.139 0.000 1.015 153 D HN 0.251 nan 8.370 nan 0.000 0.465 154 T N -1.371 113.085 114.554 -0.163 0.000 2.915 154 T HA -0.023 4.325 4.350 -0.003 0.000 0.269 154 T C 1.598 176.239 174.700 -0.099 0.000 1.071 154 T CA 0.779 62.755 62.100 -0.207 0.000 1.132 154 T CB 0.032 68.842 68.868 -0.097 0.000 0.878 154 T HN -0.059 nan 8.240 nan 0.000 0.479 155 K N 0.135 120.500 120.400 -0.058 0.000 2.313 155 K HA 0.368 4.686 4.320 -0.003 0.000 0.197 155 K C 1.993 178.581 176.600 -0.020 0.000 1.061 155 K CA 0.260 56.529 56.287 -0.029 0.000 0.980 155 K CB 0.264 32.751 32.500 -0.022 0.000 0.888 155 K HN 0.387 nan 8.250 nan 0.000 0.502 156 L N 0.075 121.288 121.223 -0.016 0.000 2.546 156 L HA 0.111 4.449 4.340 -0.003 0.000 0.182 156 L C 2.193 179.070 176.870 0.011 0.000 1.167 156 L CA 0.284 55.126 54.840 0.003 0.000 0.845 156 L CB -0.580 41.489 42.059 0.016 0.000 1.134 156 L HN -0.119 nan 8.230 nan 0.000 0.500 157 K N 0.879 121.300 120.400 0.033 0.000 1.985 157 K HA -0.096 4.222 4.320 -0.003 0.000 0.210 157 K C 2.064 178.665 176.600 0.003 0.000 1.047 157 K CA 1.561 57.886 56.287 0.063 0.000 0.932 157 K CB -0.245 32.358 32.500 0.171 0.000 0.716 157 K HN 0.140 nan 8.250 nan 0.000 0.439 158 I N 0.879 121.397 120.570 -0.088 0.000 2.127 158 I HA -0.229 3.939 4.170 -0.003 0.000 0.241 158 I C -0.985 175.063 176.117 -0.115 0.000 1.075 158 I CA 1.320 62.486 61.300 -0.224 0.000 1.334 158 I CB -0.943 36.758 38.000 -0.499 0.000 1.040 158 I HN 0.107 nan 8.210 nan 0.000 0.405 159 P HA -0.149 nan 4.420 nan 0.000 0.216 159 P C 1.906 179.228 177.300 0.037 0.000 1.150 159 P CA 1.401 64.540 63.100 0.066 0.000 0.837 159 P CB 0.039 31.759 31.700 0.033 0.000 0.786 160 L N -1.535 119.687 121.223 -0.002 0.000 2.093 160 L HA -0.125 4.213 4.340 -0.003 0.000 0.208 160 L C 2.349 179.180 176.870 -0.065 0.000 1.085 160 L CA 1.200 56.032 54.840 -0.013 0.000 0.755 160 L CB -0.655 41.407 42.059 0.004 0.000 0.904 160 L HN -0.070 nan 8.230 nan 0.000 0.435 161 I N -1.149 119.364 120.570 -0.096 0.000 2.179 161 I HA -0.324 3.845 4.170 -0.003 0.000 0.242 161 I C 2.617 178.622 176.117 -0.187 0.000 1.088 161 I CA 1.054 62.244 61.300 -0.182 0.000 1.357 161 I CB -0.545 37.354 38.000 -0.168 0.000 1.051 161 I HN 0.305 nan 8.210 nan 0.000 0.409 162 H N 1.054 120.069 119.070 -0.093 0.000 2.352 162 H HA -0.132 4.422 4.556 -0.003 0.000 0.299 162 H C 2.502 177.777 175.328 -0.088 0.000 1.097 162 H CA 1.540 57.539 56.048 -0.080 0.000 1.311 162 H CB -0.204 29.526 29.762 -0.053 0.000 1.377 162 H HN 0.312 nan 8.280 nan 0.000 0.504 163 R N 0.181 120.704 120.500 0.038 0.000 2.075 163 R HA -0.040 4.298 4.340 -0.003 0.000 0.232 163 R C 2.622 178.888 176.300 -0.058 0.000 1.126 163 R CA 0.986 57.086 56.100 -0.001 0.000 0.963 163 R CB -0.218 30.085 30.300 0.006 0.000 0.858 163 R HN 0.225 nan 8.270 nan 0.000 0.435 164 A N 1.490 124.199 122.820 -0.185 0.000 1.873 164 A HA -0.180 4.138 4.320 -0.003 0.000 0.218 164 A C 2.176 179.576 177.584 -0.306 0.000 1.193 164 A CA 1.385 53.152 52.037 -0.449 0.000 0.629 164 A CB -0.731 17.593 19.000 -1.127 0.000 0.826 164 A HN 0.187 nan 8.150 nan 0.000 0.447 165 L N -1.093 119.994 121.223 -0.228 0.000 2.042 165 L HA -0.276 4.062 4.340 -0.003 0.000 0.210 165 L C 2.862 179.718 176.870 -0.024 0.000 1.076 165 L CA 1.833 56.612 54.840 -0.102 0.000 0.749 165 L CB -0.879 41.144 42.059 -0.061 0.000 0.893 165 L HN 0.518 nan 8.230 nan 0.000 0.432 166 Q N -0.068 119.728 119.800 -0.007 0.000 2.170 166 Q HA -0.157 4.182 4.340 -0.003 0.000 0.203 166 Q C 2.225 178.240 176.000 0.026 0.000 0.976 166 Q CA 1.185 56.996 55.803 0.013 0.000 0.858 166 Q CB -0.063 28.683 28.738 0.013 0.000 0.907 166 Q HN 0.521 nan 8.270 nan 0.000 0.433 167 L N -0.196 121.048 121.223 0.035 0.000 2.509 167 L HA 0.141 4.479 4.340 -0.003 0.000 0.222 167 L C 0.645 177.574 176.870 0.099 0.000 1.123 167 L CA -0.506 54.377 54.840 0.073 0.000 0.856 167 L CB 0.089 42.212 42.059 0.105 0.000 0.985 167 L HN 0.022 nan 8.230 nan 0.000 0.456 168 A N -0.554 122.322 122.820 0.093 0.000 2.309 168 A HA 0.274 4.592 4.320 -0.003 0.000 0.298 168 A C 0.765 178.390 177.584 0.069 0.000 1.165 168 A CA -0.380 51.723 52.037 0.110 0.000 0.821 168 A CB 0.894 19.974 19.000 0.132 0.000 1.102 168 A HN 0.241 nan 8.150 nan 0.000 0.500 169 Q N 0.953 120.792 119.800 0.065 0.000 2.089 169 Q HA -0.022 4.316 4.340 -0.003 0.000 0.195 169 Q C 0.249 176.276 176.000 0.045 0.000 0.963 169 Q CA 0.736 56.568 55.803 0.048 0.000 0.834 169 Q CB -0.035 28.729 28.738 0.043 0.000 0.906 169 Q HN 0.769 nan 8.270 nan 0.000 0.452 170 R N 1.877 122.408 120.500 0.050 0.000 2.623 170 R HA 0.085 4.423 4.340 -0.003 0.000 0.271 170 R C -2.347 173.975 176.300 0.037 0.000 1.043 170 R CA -1.302 54.823 56.100 0.042 0.000 1.083 170 R CB -0.397 29.932 30.300 0.048 0.000 0.974 170 R HN 0.031 nan 8.270 nan 0.000 0.436 171 P HA 0.013 nan 4.420 nan 0.000 0.267 171 P C -0.819 176.479 177.300 -0.004 0.000 1.205 171 P CA -0.039 63.062 63.100 0.001 0.000 0.765 171 P CB 0.665 32.356 31.700 -0.015 0.000 0.828 172 V N 3.414 123.326 119.914 -0.004 0.000 2.427 172 V HA 0.261 4.379 4.120 -0.003 0.000 0.286 172 V C 0.391 176.464 176.094 -0.035 0.000 1.034 172 V CA -0.209 62.091 62.300 0.001 0.000 0.893 172 V CB 1.531 33.361 31.823 0.012 0.000 0.982 172 V HN 0.460 nan 8.190 nan 0.000 0.452 173 S N 5.714 121.380 115.700 -0.057 0.000 2.457 173 S HA 0.634 5.102 4.470 -0.003 0.000 0.289 173 S C -0.334 174.311 174.600 0.076 0.000 1.163 173 S CA -0.482 57.697 58.200 -0.035 0.000 1.078 173 S CB 0.693 63.710 63.200 -0.305 0.000 0.987 173 S HN 0.488 nan 8.310 nan 0.000 0.482 174 L N 3.638 124.904 121.223 0.071 0.000 2.307 174 L HA 0.603 4.941 4.340 -0.003 0.000 0.282 174 L C -0.613 176.471 176.870 0.356 0.000 1.051 174 L CA -0.843 53.998 54.840 0.003 0.000 0.804 174 L CB 0.968 42.638 42.059 -0.647 0.000 1.197 174 L HN 0.424 nan 8.230 nan 0.000 0.431 175 L N 3.200 124.702 121.223 0.465 0.000 2.381 175 L HA 0.804 5.142 4.340 -0.003 0.000 0.274 175 L C -0.495 176.661 176.870 0.476 0.000 0.988 175 L CA -0.110 55.012 54.840 0.470 0.000 0.824 175 L CB 1.613 43.903 42.059 0.385 0.000 1.263 175 L HN 0.655 nan 8.230 nan 0.000 0.410 176 A N 3.240 126.234 122.820 0.289 0.000 2.324 176 A HA 0.919 5.237 4.320 -0.003 0.000 0.330 176 A C -0.727 176.855 177.584 -0.004 0.000 1.165 176 A CA -0.435 51.627 52.037 0.041 0.000 0.813 176 A CB 1.101 19.814 19.000 -0.477 0.000 1.197 176 A HN 0.714 nan 8.150 nan 0.000 0.484 177 S N 2.715 118.442 115.700 0.046 0.000 2.575 177 S HA 0.704 5.172 4.470 -0.003 0.000 0.278 177 S C -3.101 171.575 174.600 0.126 0.000 1.139 177 S CA -0.931 57.299 58.200 0.050 0.000 0.954 177 S CB 2.218 65.443 63.200 0.041 0.000 1.054 177 S HN 0.634 nan 8.310 nan 0.000 0.483 178 P HA 0.300 nan 4.420 nan 0.000 0.292 178 P C 0.079 177.526 177.300 0.246 0.000 1.283 178 P CA -0.680 62.518 63.100 0.164 0.000 0.835 178 P CB 1.096 32.844 31.700 0.079 0.000 1.017 179 W N 1.041 122.355 121.300 0.023 0.000 2.633 179 W HA 0.032 4.691 4.660 -0.003 0.000 0.295 179 W C 0.776 177.275 176.519 -0.032 0.000 1.133 179 W CA 0.780 58.153 57.345 0.046 0.000 1.490 179 W CB 0.107 29.639 29.460 0.121 0.000 1.127 179 W HN 0.234 nan 8.180 nan 0.000 0.538 180 T N 0.216 114.848 114.554 0.130 0.000 2.907 180 T HA 0.316 4.664 4.350 -0.003 0.000 0.292 180 T C -0.031 174.433 174.700 -0.394 0.000 1.043 180 T CA -0.459 61.550 62.100 -0.151 0.000 1.003 180 T CB 1.488 70.275 68.868 -0.135 0.000 1.084 180 T HN -0.032 nan 8.240 nan 0.000 0.483 181 S N 4.166 119.333 115.700 -0.889 0.000 2.614 181 S HA 0.551 5.019 4.470 -0.003 0.000 0.265 181 S C -2.632 171.498 174.600 -0.784 0.000 1.303 181 S CA -1.068 56.312 58.200 -1.367 0.000 1.000 181 S CB 0.106 62.152 63.200 -1.923 0.000 0.935 181 S HN 0.535 nan 8.310 nan 0.000 0.551 182 P HA 0.014 nan 4.420 nan 0.000 0.266 182 P C 1.184 178.058 177.300 -0.711 0.000 1.186 182 P CA 0.318 63.029 63.100 -0.650 0.000 0.767 182 P CB 0.202 31.300 31.700 -1.003 0.000 0.820 183 T N -1.079 113.229 114.554 -0.410 0.000 2.962 183 T HA -0.130 4.218 4.350 -0.003 0.000 0.270 183 T C 1.306 175.880 174.700 -0.210 0.000 1.088 183 T CA 0.648 62.590 62.100 -0.263 0.000 1.127 183 T CB -0.713 68.094 68.868 -0.102 0.000 0.883 183 T HN 0.585 nan 8.240 nan 0.000 0.493 184 W N 1.046 122.271 121.300 -0.126 0.000 2.937 184 W HA 0.334 4.992 4.660 -0.004 0.000 0.245 184 W C 0.811 177.280 176.519 -0.083 0.000 1.306 184 W CA -0.414 56.876 57.345 -0.092 0.000 1.470 184 W CB -0.780 28.629 29.460 -0.084 0.000 1.132 184 W HN 0.251 nan 8.180 nan 0.000 0.675 185 L N 0.807 121.717 121.223 -0.522 0.000 2.592 185 L HA 0.194 4.532 4.340 -0.003 0.000 0.227 185 L C 0.673 177.266 176.870 -0.461 0.000 1.127 185 L CA 0.628 55.208 54.840 -0.433 0.000 0.884 185 L CB -0.246 41.401 42.059 -0.687 0.000 1.065 185 L HN -0.258 nan 8.230 nan 0.000 0.457 186 K N -0.535 119.623 120.400 -0.404 0.000 2.156 186 K HA 0.229 4.548 4.320 -0.003 0.000 0.254 186 K C 1.190 177.617 176.600 -0.288 0.000 0.950 186 K CA -0.038 56.014 56.287 -0.391 0.000 0.849 186 K CB 1.878 34.155 32.500 -0.373 0.000 1.100 186 K HN -0.089 nan 8.250 nan 0.000 0.434 187 T N -1.574 112.812 114.554 -0.280 0.000 2.833 187 T HA -0.170 4.178 4.350 -0.003 0.000 0.269 187 T C 1.202 175.815 174.700 -0.145 0.000 1.054 187 T CA 1.555 63.530 62.100 -0.207 0.000 1.135 187 T CB -0.222 68.534 68.868 -0.187 0.000 0.869 187 T HN 0.671 nan 8.240 nan 0.000 0.466 188 N N 1.310 119.923 118.700 -0.145 0.000 2.280 188 N HA 0.166 4.904 4.740 -0.003 0.000 0.192 188 N C 1.543 177.002 175.510 -0.084 0.000 1.109 188 N CA 0.622 53.611 53.050 -0.102 0.000 0.855 188 N CB -0.571 37.859 38.487 -0.096 0.000 0.974 188 N HN 0.639 nan 8.380 nan 0.000 0.482 189 G N -0.145 108.594 108.800 -0.101 0.000 2.283 189 G HA2 -0.070 3.888 3.960 -0.003 0.000 0.280 189 G HA3 -0.070 3.888 3.960 -0.003 0.000 0.280 189 G C 0.066 174.928 174.900 -0.063 0.000 1.029 189 G CA 0.640 45.698 45.100 -0.070 0.000 0.840 189 G HN 0.913 nan 8.290 nan 0.000 0.505 190 A N -1.852 120.916 122.820 -0.087 0.000 2.556 190 A HA 0.878 5.196 4.320 -0.003 0.000 0.294 190 A C 1.173 178.705 177.584 -0.086 0.000 1.091 190 A CA 0.317 52.315 52.037 -0.064 0.000 0.704 190 A CB 1.022 20.003 19.000 -0.030 0.000 1.300 190 A HN 1.497 nan 8.150 nan 0.000 0.406 191 V N -0.934 118.944 119.914 -0.059 0.000 2.667 191 V HA 0.060 4.178 4.120 -0.003 0.000 0.252 191 V C 0.648 176.754 176.094 0.020 0.000 1.065 191 V CA 1.866 64.131 62.300 -0.058 0.000 1.083 191 V CB -1.473 30.310 31.823 -0.067 0.000 0.692 191 V HN 0.953 nan 8.190 nan 0.000 0.468 192 N N 0.263 119.002 118.700 0.065 0.000 3.100 192 N HA 0.654 5.392 4.740 -0.003 0.000 0.344 192 N C 0.476 176.009 175.510 0.039 0.000 1.413 192 N CA 0.171 53.284 53.050 0.105 0.000 0.752 192 N CB 0.480 39.079 38.487 0.187 0.000 1.519 192 N HN 0.915 nan 8.380 nan 0.000 0.620 193 G N -0.501 108.331 108.800 0.053 0.000 2.877 193 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.279 193 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.279 193 G C -0.778 174.115 174.900 -0.012 0.000 1.431 193 G CA -0.036 45.075 45.100 0.020 0.000 0.883 193 G HN 0.908 nan 8.290 nan 0.000 0.547 194 K N 0.466 120.849 120.400 -0.029 0.000 2.383 194 K HA 0.552 4.870 4.320 -0.003 0.000 0.286 194 K C 0.519 177.061 176.600 -0.097 0.000 1.051 194 K CA 0.456 56.705 56.287 -0.063 0.000 0.974 194 K CB 0.006 32.477 32.500 -0.049 0.000 0.968 194 K HN 1.857 nan 8.250 nan 0.000 0.475 195 G N 1.736 110.451 108.800 -0.141 0.000 2.473 195 G HA2 0.272 4.230 3.960 -0.003 0.000 0.298 195 G HA3 0.272 4.230 3.960 -0.003 0.000 0.298 195 G C -1.396 173.344 174.900 -0.267 0.000 1.575 195 G CA -0.530 44.459 45.100 -0.184 0.000 0.846 195 G HN 0.677 nan 8.290 nan 0.000 0.585 196 S N 0.432 115.952 115.700 -0.300 0.000 2.745 196 S HA 0.815 5.283 4.470 -0.003 0.000 0.306 196 S C 0.050 174.368 174.600 -0.470 0.000 1.137 196 S CA -0.992 56.946 58.200 -0.436 0.000 0.900 196 S CB 1.104 64.111 63.200 -0.320 0.000 1.176 196 S HN 0.821 nan 8.310 nan 0.000 0.520 197 L N 1.619 122.477 121.223 -0.609 0.000 2.525 197 L HA 0.164 4.502 4.340 -0.003 0.000 0.278 197 L C 0.758 177.390 176.870 -0.397 0.000 1.218 197 L CA -0.074 54.409 54.840 -0.596 0.000 0.878 197 L CB 0.013 41.567 42.059 -0.841 0.000 1.127 197 L HN 0.677 nan 8.230 nan 0.000 0.492 198 K N 2.130 122.215 120.400 -0.525 0.000 2.440 198 K HA 0.272 4.590 4.320 -0.003 0.000 0.270 198 K C 0.837 177.271 176.600 -0.275 0.000 0.980 198 K CA 0.638 56.581 56.287 -0.574 0.000 0.953 198 K CB 0.240 32.033 32.500 -1.178 0.000 0.925 198 K HN 0.849 nan 8.250 nan 0.000 0.497 199 G N 0.856 109.605 108.800 -0.085 0.000 2.512 199 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.254 199 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.254 199 G C -1.066 173.910 174.900 0.128 0.000 1.199 199 G CA -0.460 44.726 45.100 0.143 0.000 0.941 199 G HN 0.486 nan 8.290 nan 0.000 0.569 200 Q N 0.036 119.889 119.800 0.088 0.000 2.421 200 Q HA 0.547 4.885 4.340 -0.003 0.000 0.280 200 Q C -2.725 172.898 176.000 -0.628 0.000 1.085 200 Q CA -1.627 54.034 55.803 -0.238 0.000 0.807 200 Q CB 1.774 30.422 28.738 -0.150 0.000 1.405 200 Q HN 0.374 nan 8.270 nan 0.000 0.419 201 P HA 0.014 nan 4.420 nan 0.000 0.264 201 P C 0.661 177.884 177.300 -0.130 0.000 1.179 201 P CA 1.667 64.473 63.100 -0.489 0.000 0.763 201 P CB 0.318 31.978 31.700 -0.067 0.000 0.806 202 G N 1.254 110.079 108.800 0.043 0.000 2.195 202 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.246 202 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.246 202 G C 0.089 175.046 174.900 0.095 0.000 0.984 202 G CA 0.334 45.474 45.100 0.067 0.000 0.633 202 G HN 0.719 nan 8.290 nan 0.000 0.525 203 D N -0.297 120.190 120.400 0.144 0.000 2.478 203 D HA 0.498 5.136 4.640 -0.003 0.000 0.263 203 D C 1.716 178.135 176.300 0.199 0.000 1.153 203 D CA -0.592 53.505 54.000 0.161 0.000 1.038 203 D CB 0.392 41.304 40.800 0.187 0.000 1.120 203 D HN 0.217 nan 8.370 nan 0.000 0.564 204 I N -0.516 120.079 120.570 0.041 0.000 2.264 204 I HA -0.315 3.853 4.170 -0.003 0.000 0.248 204 I C 1.370 177.573 176.117 0.143 0.000 1.111 204 I CA 1.266 62.539 61.300 -0.044 0.000 1.382 204 I CB -0.055 37.719 38.000 -0.377 0.000 1.060 204 I HN 0.354 nan 8.210 nan 0.000 0.418 205 Y N -0.375 120.118 120.300 0.322 0.000 2.263 205 Y HA -0.218 4.330 4.550 -0.004 0.000 0.292 205 Y C 2.476 178.509 175.900 0.222 0.000 1.130 205 Y CA 1.624 59.908 58.100 0.306 0.000 1.179 205 Y CB -0.609 37.942 38.460 0.152 0.000 0.998 205 Y HN 0.240 nan 8.280 nan 0.000 0.532 206 H N -0.631 118.696 119.070 0.429 0.000 2.363 206 H HA -0.143 4.411 4.556 -0.003 0.000 0.301 206 H C 2.229 177.854 175.328 0.494 0.000 1.074 206 H CA 1.635 57.959 56.048 0.461 0.000 1.354 206 H CB -0.160 29.869 29.762 0.444 0.000 1.397 206 H HN 0.338 nan 8.280 nan 0.000 0.516 207 Q N 0.409 120.485 119.800 0.460 0.000 2.084 207 Q HA -0.166 4.173 4.340 -0.003 0.000 0.202 207 Q C 1.516 177.724 176.000 0.347 0.000 0.978 207 Q CA 2.050 58.048 55.803 0.326 0.000 0.844 207 Q CB -0.041 28.826 28.738 0.216 0.000 0.898 207 Q HN 0.401 nan 8.270 nan 0.000 0.426 208 T N 0.506 115.303 114.554 0.403 0.000 2.746 208 T HA -0.181 4.167 4.350 -0.003 0.000 0.267 208 T C 1.131 176.125 174.700 0.491 0.000 1.039 208 T CA 1.234 63.597 62.100 0.439 0.000 1.142 208 T CB -0.565 68.619 68.868 0.527 0.000 0.866 208 T HN 0.515 nan 8.240 nan 0.000 0.444 209 W N 1.723 123.174 121.300 0.252 0.000 2.358 209 W HA -0.150 4.508 4.660 -0.003 0.000 0.303 209 W C 2.552 179.387 176.519 0.526 0.000 1.208 209 W CA 0.848 58.334 57.345 0.235 0.000 1.274 209 W CB -0.223 29.263 29.460 0.044 0.000 1.138 209 W HN 0.295 nan 8.180 nan 0.000 0.515 210 A N 1.302 124.404 122.820 0.470 0.000 1.908 210 A HA -0.261 4.057 4.320 -0.003 0.000 0.218 210 A C 2.031 179.723 177.584 0.179 0.000 1.181 210 A CA 3.240 55.401 52.037 0.207 0.000 0.627 210 A CB -1.494 17.554 19.000 0.080 0.000 0.818 210 A HN 0.360 nan 8.150 nan 0.000 0.445 211 R N -1.463 119.168 120.500 0.218 0.000 2.120 211 R HA -0.144 4.194 4.340 -0.003 0.000 0.234 211 R C 2.105 178.499 176.300 0.156 0.000 1.123 211 R CA 1.756 57.953 56.100 0.161 0.000 0.975 211 R CB -1.765 28.638 30.300 0.171 0.000 0.866 211 R HN 0.824 nan 8.270 nan 0.000 0.446 212 Y N -0.122 120.232 120.300 0.090 0.000 2.224 212 Y HA -0.161 4.388 4.550 -0.003 0.000 0.289 212 Y C 1.998 177.866 175.900 -0.053 0.000 1.146 212 Y CA 1.894 60.037 58.100 0.073 0.000 1.182 212 Y CB -0.200 38.353 38.460 0.155 0.000 0.983 212 Y HN 0.257 nan 8.280 nan 0.000 0.524 213 F N -0.966 118.958 119.950 -0.042 0.000 2.095 213 F HA -0.264 4.261 4.527 -0.003 0.000 0.298 213 F C 2.370 178.095 175.800 -0.124 0.000 1.104 213 F CA 1.720 59.649 58.000 -0.119 0.000 1.232 213 F CB -0.966 37.898 39.000 -0.226 0.000 0.987 213 F HN -0.128 nan 8.300 nan 0.000 0.475 214 V N 0.019 119.972 119.914 0.065 0.000 2.358 214 V HA -0.256 3.862 4.120 -0.003 0.000 0.246 214 V C 2.405 178.408 176.094 -0.151 0.000 1.047 214 V CA 1.578 63.869 62.300 -0.014 0.000 1.035 214 V CB -0.495 31.363 31.823 0.058 0.000 0.658 214 V HN 0.232 nan 8.190 nan 0.000 0.452 215 K N -0.519 119.686 120.400 -0.324 0.000 2.057 215 K HA -0.187 4.131 4.320 -0.003 0.000 0.207 215 K C 2.101 178.260 176.600 -0.734 0.000 1.049 215 K CA 1.684 57.528 56.287 -0.739 0.000 0.931 215 K CB -0.634 30.940 32.500 -1.544 0.000 0.714 215 K HN 0.501 nan 8.250 nan 0.000 0.440 216 F N 2.214 121.801 119.950 -0.605 0.000 2.069 216 F HA -0.199 4.326 4.527 -0.003 0.000 0.298 216 F C 2.015 177.698 175.800 -0.195 0.000 1.113 216 F CA 1.367 59.242 58.000 -0.207 0.000 1.214 216 F CB -0.410 38.481 39.000 -0.180 0.000 0.978 216 F HN -0.125 nan 8.300 nan 0.000 0.474 217 L N -0.043 120.939 121.223 -0.402 0.000 2.046 217 L HA -0.213 4.125 4.340 -0.003 0.000 0.208 217 L C 2.234 178.901 176.870 -0.339 0.000 1.077 217 L CA 1.352 55.846 54.840 -0.576 0.000 0.747 217 L CB -0.953 40.523 42.059 -0.972 0.000 0.896 217 L HN 0.090 nan 8.230 nan 0.000 0.432 218 D N 0.491 120.788 120.400 -0.172 0.000 2.106 218 D HA -0.222 4.416 4.640 -0.003 0.000 0.191 218 D C 2.227 178.528 176.300 0.002 0.000 0.997 218 D CA 1.781 55.809 54.000 0.046 0.000 0.834 218 D CB -0.148 40.654 40.800 0.003 0.000 0.956 218 D HN 0.339 nan 8.370 nan 0.000 0.448 219 A N -0.253 122.533 122.820 -0.057 0.000 1.898 219 A HA -0.190 4.128 4.320 -0.003 0.000 0.216 219 A C 2.119 179.754 177.584 0.084 0.000 1.181 219 A CA 1.071 53.125 52.037 0.029 0.000 0.620 219 A CB -0.953 18.096 19.000 0.081 0.000 0.819 219 A HN 0.220 nan 8.150 nan 0.000 0.442 220 Y N -0.108 120.070 120.300 -0.205 0.000 2.242 220 Y HA -0.045 4.504 4.550 -0.003 0.000 0.291 220 Y C 2.862 178.786 175.900 0.041 0.000 1.137 220 Y CA 0.707 58.745 58.100 -0.103 0.000 1.181 220 Y CB -0.495 37.859 38.460 -0.176 0.000 0.989 220 Y HN 0.328 nan 8.280 nan 0.000 0.527 221 A N -0.048 122.868 122.820 0.159 0.000 2.015 221 A HA -0.180 4.138 4.320 -0.003 0.000 0.219 221 A C 2.026 179.655 177.584 0.074 0.000 1.163 221 A CA 1.560 53.679 52.037 0.136 0.000 0.646 221 A CB -0.549 18.561 19.000 0.183 0.000 0.806 221 A HN 0.533 nan 8.150 nan 0.000 0.448 222 E N -0.604 119.617 120.200 0.035 0.000 2.160 222 E HA -0.194 4.154 4.350 -0.003 0.000 0.195 222 E C 1.062 177.561 176.600 -0.169 0.000 0.991 222 E CA 1.178 57.532 56.400 -0.077 0.000 0.810 222 E CB -0.284 29.339 29.700 -0.129 0.000 0.742 222 E HN 0.741 nan 8.360 nan 0.000 0.466 223 H N 0.288 119.336 119.070 -0.036 0.000 2.536 223 H HA 0.110 4.664 4.556 -0.003 0.000 0.276 223 H C 0.021 175.413 175.328 0.108 0.000 1.019 223 H CA 0.311 56.359 56.048 -0.000 0.000 1.159 223 H CB 0.448 30.147 29.762 -0.106 0.000 1.373 223 H HN -0.023 nan 8.280 nan 0.000 0.584 224 K N 0.072 120.557 120.400 0.141 0.000 3.117 224 K HA -0.168 4.150 4.320 -0.003 0.000 0.269 224 K C -0.443 176.257 176.600 0.166 0.000 1.098 224 K CA 0.322 56.694 56.287 0.142 0.000 0.785 224 K CB -2.190 30.379 32.500 0.116 0.000 1.242 224 K HN 0.385 nan 8.250 nan 0.000 0.491 225 L N 0.953 122.239 121.223 0.106 0.000 2.341 225 L HA 0.342 4.680 4.340 -0.003 0.000 0.278 225 L C 0.655 177.562 176.870 0.063 0.000 1.005 225 L CA -0.637 54.213 54.840 0.017 0.000 0.818 225 L CB 1.809 43.844 42.059 -0.039 0.000 1.259 225 L HN 0.218 nan 8.230 nan 0.000 0.418 226 Q N 2.262 122.053 119.800 -0.014 0.000 2.387 226 Q HA 0.577 4.915 4.340 -0.003 0.000 0.273 226 Q C -1.719 174.237 176.000 -0.074 0.000 1.089 226 Q CA -0.703 55.136 55.803 0.060 0.000 0.824 226 Q CB 2.319 31.111 28.738 0.090 0.000 1.367 226 Q HN 0.343 nan 8.270 nan 0.000 0.443 227 F N 1.478 121.460 119.950 0.054 0.000 2.421 227 F HA 0.285 4.810 4.527 -0.003 0.000 0.337 227 F C 0.537 176.391 175.800 0.090 0.000 1.105 227 F CA -0.743 57.300 58.000 0.072 0.000 1.049 227 F CB 0.955 39.975 39.000 0.032 0.000 1.139 227 F HN 0.828 nan 8.300 nan 0.000 0.479 228 W N 3.676 125.023 121.300 0.078 0.000 2.409 228 W HA 0.381 5.040 4.660 -0.003 0.000 0.299 228 W C -0.195 176.329 176.519 0.008 0.000 1.203 228 W CA 1.045 58.393 57.345 0.006 0.000 1.298 228 W CB -0.065 29.369 29.460 -0.044 0.000 1.127 228 W HN 0.435 nan 8.180 nan 0.000 0.528 229 A N 0.238 122.832 122.820 -0.377 0.000 2.606 229 A HA 0.595 4.913 4.320 -0.003 0.000 0.293 229 A C -1.264 176.174 177.584 -0.243 0.000 1.082 229 A CA -0.221 51.407 52.037 -0.682 0.000 0.685 229 A CB 0.957 18.990 19.000 -1.613 0.000 1.284 229 A HN 0.575 nan 8.150 nan 0.000 0.408 230 V N -1.032 118.734 119.914 -0.247 0.000 2.914 230 V HA 0.953 5.071 4.120 -0.003 0.000 0.314 230 V C -0.030 175.985 176.094 -0.132 0.000 1.084 230 V CA 0.045 62.272 62.300 -0.122 0.000 0.963 230 V CB 1.438 33.248 31.823 -0.021 0.000 1.025 230 V HN 1.604 nan 8.190 nan 0.000 0.432 231 T N 0.365 114.890 114.554 -0.048 0.000 2.929 231 T HA 0.716 5.064 4.350 -0.003 0.000 0.284 231 T C 1.118 175.819 174.700 0.003 0.000 1.014 231 T CA -0.054 62.008 62.100 -0.064 0.000 1.051 231 T CB 1.639 70.467 68.868 -0.067 0.000 1.028 231 T HN 1.609 nan 8.240 nan 0.000 0.485 232 A N 0.688 123.461 122.820 -0.077 0.000 2.121 232 A HA 0.283 4.601 4.320 -0.003 0.000 0.218 232 A C 0.824 178.436 177.584 0.047 0.000 1.154 232 A CA 1.309 53.301 52.037 -0.074 0.000 0.679 232 A CB -0.817 18.085 19.000 -0.164 0.000 0.795 232 A HN 1.048 nan 8.150 nan 0.000 0.458 233 E N -1.832 118.354 120.200 -0.022 0.000 3.260 233 E HA 0.120 4.468 4.350 -0.003 0.000 0.328 233 E C -1.240 175.227 176.600 -0.222 0.000 1.112 233 E CA -0.322 56.055 56.400 -0.038 0.000 0.898 233 E CB -0.374 29.276 29.700 -0.084 0.000 1.191 233 E HN 0.197 nan 8.360 nan 0.000 0.480 234 N N 3.104 121.580 118.700 -0.373 0.000 2.483 234 N HA 0.107 4.845 4.740 -0.003 0.000 0.264 234 N C -0.728 174.455 175.510 -0.545 0.000 1.197 234 N CA 0.699 53.361 53.050 -0.647 0.000 0.927 234 N CB 0.420 38.033 38.487 -1.457 0.000 1.065 234 N HN 0.563 nan 8.380 nan 0.000 0.461 235 E N 1.818 121.692 120.200 -0.544 0.000 2.131 235 E HA -0.198 4.150 4.350 -0.003 0.000 0.166 235 E C -1.654 174.723 176.600 -0.373 0.000 1.514 235 E CA 0.072 56.185 56.400 -0.478 0.000 0.646 235 E CB -0.511 28.959 29.700 -0.384 0.000 1.051 235 E HN 0.686 nan 8.360 nan 0.000 0.315 236 P HA -0.241 nan 4.420 nan 0.000 0.219 236 P C 1.528 178.797 177.300 -0.050 0.000 1.146 236 P CA 1.749 64.825 63.100 -0.039 0.000 0.808 236 P CB 0.073 31.862 31.700 0.149 0.000 0.779 237 S N 0.290 115.899 115.700 -0.151 0.000 2.419 237 S HA -0.125 4.343 4.470 -0.003 0.000 0.233 237 S C 2.228 176.689 174.600 -0.232 0.000 1.016 237 S CA 1.133 59.269 58.200 -0.106 0.000 0.974 237 S CB -1.364 61.758 63.200 -0.130 0.000 0.786 237 S HN 0.153 nan 8.310 nan 0.000 0.492 238 A N 1.896 124.460 122.820 -0.428 0.000 1.917 238 A HA 0.113 4.431 4.320 -0.003 0.000 0.219 238 A C 2.314 179.475 177.584 -0.705 0.000 1.182 238 A CA 1.597 53.123 52.037 -0.851 0.000 0.633 238 A CB -1.699 16.478 19.000 -1.372 0.000 0.819 238 A HN 0.754 nan 8.150 nan 0.000 0.448 239 G N -1.077 107.460 108.800 -0.439 0.000 2.956 239 G HA2 0.242 4.200 3.960 -0.003 0.000 0.207 239 G HA3 0.242 4.200 3.960 -0.003 0.000 0.207 239 G C 1.025 175.814 174.900 -0.184 0.000 1.162 239 G CA 0.361 45.290 45.100 -0.286 0.000 0.796 239 G HN 0.450 nan 8.290 nan 0.000 0.527 240 L N -0.422 120.709 121.223 -0.152 0.000 2.607 240 L HA 0.368 4.706 4.340 -0.003 0.000 0.228 240 L C 0.199 177.034 176.870 -0.058 0.000 1.123 240 L CA -0.275 54.519 54.840 -0.078 0.000 0.890 240 L CB 0.318 42.361 42.059 -0.027 0.000 1.103 240 L HN 0.093 nan 8.230 nan 0.000 0.468 241 L N 0.248 121.431 121.223 -0.068 0.000 2.287 241 L HA 0.332 4.670 4.340 -0.003 0.000 0.287 241 L C 0.555 177.437 176.870 0.019 0.000 1.022 241 L CA -0.261 54.575 54.840 -0.007 0.000 0.814 241 L CB 1.498 43.576 42.059 0.032 0.000 1.217 241 L HN -0.083 nan 8.230 nan 0.000 0.420 242 S N 4.148 119.852 115.700 0.007 0.000 2.563 242 S HA 0.348 4.816 4.470 -0.003 0.000 0.294 242 S C 1.363 175.969 174.600 0.010 0.000 1.279 242 S CA 0.663 58.864 58.200 0.001 0.000 1.069 242 S CB -0.151 63.044 63.200 -0.007 0.000 0.828 242 S HN 1.722 nan 8.310 nan 0.000 0.497 243 G N 3.220 112.020 108.800 0.000 0.000 2.189 243 G HA2 -0.335 3.623 3.960 -0.003 0.000 0.267 243 G HA3 -0.335 3.623 3.960 -0.003 0.000 0.267 243 G C 0.093 174.972 174.900 -0.036 0.000 0.975 243 G CA 0.454 45.542 45.100 -0.020 0.000 0.644 243 G HN 1.133 nan 8.290 nan 0.000 0.537 244 Y N 2.240 122.468 120.300 -0.120 0.000 2.916 244 Y HA 0.156 4.704 4.550 -0.003 0.000 0.344 244 Y C -0.098 175.681 175.900 -0.201 0.000 1.282 244 Y CA -0.002 57.985 58.100 -0.189 0.000 1.604 244 Y CB 0.835 39.159 38.460 -0.228 0.000 1.207 244 Y HN 0.133 nan 8.280 nan 0.000 0.561 245 P HA -0.057 nan 4.420 nan 0.000 0.229 245 P C -0.565 176.618 177.300 -0.195 0.000 1.160 245 P CA 1.061 63.921 63.100 -0.400 0.000 0.777 245 P CB -0.015 31.452 31.700 -0.388 0.000 0.814 246 F N -2.776 117.073 119.950 -0.169 0.000 2.894 246 F HA 0.667 5.192 4.527 -0.003 0.000 0.332 246 F C -0.586 175.434 175.800 0.367 0.000 1.192 246 F CA -2.072 56.010 58.000 0.137 0.000 0.980 246 F CB -0.315 38.674 39.000 -0.019 0.000 1.448 246 F HN -0.495 nan 8.300 nan 0.000 0.514 247 Q N 1.204 121.459 119.800 0.757 0.000 2.320 247 Q HA 0.391 4.729 4.340 -0.003 0.000 0.311 247 Q C -0.308 175.946 176.000 0.424 0.000 1.083 247 Q CA 0.723 56.816 55.803 0.483 0.000 1.001 247 Q CB 0.085 29.063 28.738 0.400 0.000 1.074 247 Q HN 0.862 nan 8.270 nan 0.000 0.379 248 C N 0.590 119.978 119.300 0.146 0.000 3.321 248 C HA 0.886 5.344 4.460 -0.003 0.000 0.329 248 C C -1.682 173.224 174.990 -0.140 0.000 1.394 248 C CA -1.257 57.736 59.018 -0.042 0.000 1.291 248 C CB 0.912 28.517 27.740 -0.225 0.000 1.606 248 C HN 0.780 nan 8.230 nan 0.000 0.463 249 L N 1.750 122.858 121.223 -0.192 0.000 2.676 249 L HA 0.691 5.029 4.340 -0.003 0.000 0.262 249 L C 0.080 176.799 176.870 -0.251 0.000 0.965 249 L CA 0.417 55.091 54.840 -0.277 0.000 0.920 249 L CB 1.139 43.020 42.059 -0.296 0.000 1.260 249 L HN 1.393 nan 8.230 nan 0.000 0.422 250 G N 3.338 111.930 108.800 -0.346 0.000 2.370 250 G HA2 0.508 4.466 3.960 -0.003 0.000 0.272 250 G HA3 0.508 4.466 3.960 -0.003 0.000 0.272 250 G C -1.181 173.488 174.900 -0.385 0.000 1.208 250 G CA -0.041 44.914 45.100 -0.241 0.000 0.856 250 G HN 0.368 nan 8.290 nan 0.000 0.500 251 F N 0.612 120.515 119.950 -0.079 0.000 2.547 251 F HA 0.379 4.904 4.527 -0.003 0.000 0.316 251 F C 0.985 176.862 175.800 0.129 0.000 1.121 251 F CA -0.798 57.169 58.000 -0.055 0.000 0.911 251 F CB 2.198 41.144 39.000 -0.091 0.000 1.179 251 F HN 0.641 nan 8.300 nan 0.000 0.443 252 T N 0.026 114.724 114.554 0.241 0.000 2.748 252 T HA 0.167 4.515 4.350 -0.003 0.000 0.304 252 T C -1.746 172.757 174.700 -0.329 0.000 1.041 252 T CA -1.330 60.813 62.100 0.071 0.000 1.033 252 T CB 1.026 69.908 68.868 0.023 0.000 0.995 252 T HN 0.390 nan 8.240 nan 0.000 0.536 253 P HA -0.051 nan 4.420 nan 0.000 0.220 253 P C 0.970 177.901 177.300 -0.615 0.000 1.148 253 P CA 1.052 63.219 63.100 -1.554 0.000 0.803 253 P CB 0.125 30.719 31.700 -1.844 0.000 0.782 254 E N -1.048 118.951 120.200 -0.335 0.000 2.072 254 E HA -0.178 4.170 4.350 -0.003 0.000 0.191 254 E C 2.229 178.831 176.600 0.002 0.000 0.985 254 E CA 1.011 57.322 56.400 -0.148 0.000 0.801 254 E CB -1.138 28.503 29.700 -0.098 0.000 0.750 254 E HN 0.505 nan 8.360 nan 0.000 0.452 255 H N -0.127 118.920 119.070 -0.039 0.000 2.357 255 H HA -0.103 4.451 4.556 -0.002 0.000 0.301 255 H C 2.225 177.724 175.328 0.285 0.000 1.082 255 H CA 1.365 57.490 56.048 0.128 0.000 1.342 255 H CB 0.309 30.166 29.762 0.159 0.000 1.389 255 H HN 0.149 nan 8.280 nan 0.000 0.511 256 Q N 0.807 120.761 119.800 0.257 0.000 2.079 256 Q HA -0.188 4.150 4.340 -0.003 0.000 0.200 256 Q C 2.575 178.614 176.000 0.065 0.000 0.974 256 Q CA 1.391 57.245 55.803 0.085 0.000 0.840 256 Q CB -0.088 28.619 28.738 -0.051 0.000 0.898 256 Q HN 0.353 nan 8.270 nan 0.000 0.430 257 R N 0.153 120.634 120.500 -0.031 0.000 2.112 257 R HA -0.215 4.123 4.340 -0.003 0.000 0.242 257 R C 1.274 177.589 176.300 0.024 0.000 1.137 257 R CA 2.207 58.281 56.100 -0.045 0.000 0.944 257 R CB -0.358 29.881 30.300 -0.103 0.000 0.857 257 R HN 0.402 nan 8.270 nan 0.000 0.435 258 D N -0.224 120.228 120.400 0.086 0.000 2.149 258 D HA -0.146 4.492 4.640 -0.003 0.000 0.201 258 D C 1.643 178.041 176.300 0.163 0.000 0.972 258 D CA 0.871 54.928 54.000 0.095 0.000 0.835 258 D CB -0.442 40.399 40.800 0.068 0.000 0.966 258 D HN 0.216 nan 8.370 nan 0.000 0.476 259 F N 1.786 121.815 119.950 0.130 0.000 2.095 259 F HA -0.139 4.386 4.527 -0.004 0.000 0.298 259 F C 2.107 177.917 175.800 0.016 0.000 1.104 259 F CA 1.071 59.173 58.000 0.170 0.000 1.232 259 F CB -0.445 38.764 39.000 0.348 0.000 0.987 259 F HN -0.143 nan 8.300 nan 0.000 0.475 260 I N 0.114 120.531 120.570 -0.255 0.000 2.202 260 I HA -0.274 3.894 4.170 -0.003 0.000 0.242 260 I C 2.700 178.658 176.117 -0.265 0.000 1.091 260 I CA 1.187 62.245 61.300 -0.403 0.000 1.368 260 I CB -0.998 36.871 38.000 -0.217 0.000 1.058 260 I HN 0.229 nan 8.210 nan 0.000 0.410 261 A N 0.947 123.721 122.820 -0.076 0.000 1.902 261 A HA -0.192 4.126 4.320 -0.003 0.000 0.217 261 A C 2.390 179.960 177.584 -0.023 0.000 1.181 261 A CA 1.662 53.718 52.037 0.031 0.000 0.623 261 A CB -0.457 18.566 19.000 0.038 0.000 0.818 261 A HN 0.356 nan 8.150 nan 0.000 0.443 262 R N -1.390 119.075 120.500 -0.057 0.000 2.156 262 R HA 0.084 4.422 4.340 -0.003 0.000 0.207 262 R C 0.900 177.145 176.300 -0.091 0.000 1.040 262 R CA 1.154 57.231 56.100 -0.038 0.000 1.013 262 R CB 0.046 30.356 30.300 0.017 0.000 0.931 262 R HN 0.528 nan 8.270 nan 0.000 0.465 263 D N -0.145 120.147 120.400 -0.180 0.000 3.234 263 D HA -0.028 4.610 4.640 -0.003 0.000 0.281 263 D C 1.662 177.698 176.300 -0.440 0.000 1.405 263 D CA 0.084 53.979 54.000 -0.176 0.000 1.115 263 D CB -0.256 40.616 40.800 0.120 0.000 1.198 263 D HN -0.073 nan 8.370 nan 0.000 0.388 264 L N 2.022 122.723 121.223 -0.869 0.000 2.027 264 L HA 0.085 4.423 4.340 -0.003 0.000 0.206 264 L C 2.191 178.613 176.870 -0.747 0.000 1.074 264 L CA 2.174 56.460 54.840 -0.923 0.000 0.745 264 L CB -1.022 40.219 42.059 -1.364 0.000 0.898 264 L HN 0.112 nan 8.230 nan 0.000 0.433 265 G N -0.246 108.044 108.800 -0.849 0.000 2.545 265 G HA2 -0.233 3.725 3.960 -0.003 0.000 0.217 265 G HA3 -0.233 3.725 3.960 -0.003 0.000 0.217 265 G C -0.603 173.521 174.900 -1.293 0.000 1.218 265 G CA 1.031 45.352 45.100 -1.299 0.000 0.787 265 G HN 0.361 nan 8.290 nan 0.000 0.571 266 P HA -0.037 nan 4.420 nan 0.000 0.216 266 P C 2.024 179.165 177.300 -0.264 0.000 1.150 266 P CA 1.784 64.609 63.100 -0.459 0.000 0.837 266 P CB -0.188 31.362 31.700 -0.250 0.000 0.786 267 T N -0.557 113.833 114.554 -0.274 0.000 2.737 267 T HA -0.069 4.279 4.350 -0.003 0.000 0.265 267 T C 1.749 176.374 174.700 -0.124 0.000 1.038 267 T CA 0.994 63.001 62.100 -0.156 0.000 1.144 267 T CB -0.868 67.918 68.868 -0.137 0.000 0.866 267 T HN 0.046 nan 8.240 nan 0.000 0.434 268 L N 0.783 121.890 121.223 -0.193 0.000 1.994 268 L HA -0.105 4.233 4.340 -0.003 0.000 0.208 268 L C 3.088 179.944 176.870 -0.024 0.000 1.071 268 L CA 1.335 56.110 54.840 -0.108 0.000 0.745 268 L CB -0.730 41.216 42.059 -0.187 0.000 0.892 268 L HN 0.248 nan 8.230 nan 0.000 0.431 269 A N 0.062 122.847 122.820 -0.059 0.000 1.948 269 A HA -0.280 4.038 4.320 -0.003 0.000 0.220 269 A C 1.968 179.574 177.584 0.038 0.000 1.177 269 A CA 2.331 54.398 52.037 0.049 0.000 0.636 269 A CB -0.723 18.342 19.000 0.108 0.000 0.815 269 A HN 0.482 nan 8.150 nan 0.000 0.449 270 N N -0.450 118.247 118.700 -0.005 0.000 2.461 270 N HA -0.009 4.729 4.740 -0.003 0.000 0.188 270 N C 0.678 176.191 175.510 0.005 0.000 1.134 270 N CA 0.817 53.861 53.050 -0.010 0.000 0.878 270 N CB -0.137 38.338 38.487 -0.020 0.000 0.972 270 N HN 0.573 nan 8.380 nan 0.000 0.456 271 S N -2.269 113.453 115.700 0.037 0.000 2.758 271 S HA 0.214 4.682 4.470 -0.003 0.000 0.292 271 S C 1.393 176.008 174.600 0.025 0.000 1.131 271 S CA -0.077 58.137 58.200 0.024 0.000 0.997 271 S CB 0.685 63.930 63.200 0.075 0.000 1.111 271 S HN 0.237 nan 8.310 nan 0.000 0.552 272 T N -1.679 112.781 114.554 -0.156 0.000 3.051 272 T HA -0.050 4.298 4.350 -0.003 0.000 0.269 272 T C 0.772 175.291 174.700 -0.303 0.000 1.127 272 T CA 0.924 62.902 62.100 -0.204 0.000 1.107 272 T CB -0.775 67.889 68.868 -0.340 0.000 0.898 272 T HN 0.758 nan 8.240 nan 0.000 0.517 273 H N 0.974 120.047 119.070 0.004 0.000 2.537 273 H HA 0.169 4.723 4.556 -0.003 0.000 0.295 273 H C 1.597 176.853 175.328 -0.120 0.000 1.054 273 H CA 0.495 56.499 56.048 -0.073 0.000 1.156 273 H CB -0.482 29.262 29.762 -0.031 0.000 1.468 273 H HN 0.840 nan 8.280 nan 0.000 0.551 274 H N -0.575 118.512 119.070 0.028 0.000 2.489 274 H HA -0.039 4.515 4.556 -0.003 0.000 0.295 274 H C 1.220 176.548 175.328 0.000 0.000 1.082 274 H CA 1.032 57.084 56.048 0.007 0.000 1.295 274 H CB 0.063 29.822 29.762 -0.005 0.000 1.380 274 H HN 0.075 nan 8.280 nan 0.000 0.548 275 N N 0.778 119.235 118.700 -0.406 0.000 2.422 275 N HA 0.026 4.764 4.740 -0.003 0.000 0.181 275 N C -0.208 175.220 175.510 -0.137 0.000 1.080 275 N CA 0.233 53.151 53.050 -0.219 0.000 0.893 275 N CB 0.530 38.865 38.487 -0.253 0.000 0.973 275 N HN 0.168 nan 8.380 nan 0.000 0.456 276 V N 3.603 123.454 119.914 -0.105 0.000 2.540 276 V HA -0.024 4.094 4.120 -0.003 0.000 0.297 276 V C 0.812 176.782 176.094 -0.206 0.000 1.024 276 V CA -0.126 62.106 62.300 -0.113 0.000 1.105 276 V CB 0.278 32.074 31.823 -0.046 0.000 0.938 276 V HN 0.106 nan 8.190 nan 0.000 0.482 277 R N 3.652 123.930 120.500 -0.371 0.000 2.594 277 R HA 0.401 4.739 4.340 -0.003 0.000 0.272 277 R C -0.455 175.641 176.300 -0.341 0.000 1.074 277 R CA -0.723 55.121 56.100 -0.428 0.000 1.105 277 R CB 0.380 30.248 30.300 -0.720 0.000 1.008 277 R HN 0.531 nan 8.270 nan 0.000 0.472 278 L N 3.130 124.226 121.223 -0.212 0.000 2.305 278 L HA 0.411 4.749 4.340 -0.003 0.000 0.284 278 L C -1.081 175.695 176.870 -0.157 0.000 1.013 278 L CA -0.213 54.505 54.840 -0.203 0.000 0.819 278 L CB 1.076 43.019 42.059 -0.194 0.000 1.227 278 L HN 0.436 nan 8.230 nan 0.000 0.417 279 L N 6.089 127.199 121.223 -0.188 0.000 2.295 279 L HA 0.553 4.891 4.340 -0.003 0.000 0.285 279 L C 0.354 177.153 176.870 -0.119 0.000 1.035 279 L CA -0.663 54.092 54.840 -0.142 0.000 0.806 279 L CB 1.613 43.575 42.059 -0.161 0.000 1.214 279 L HN 0.760 nan 8.230 nan 0.000 0.426 280 M N 2.019 121.563 119.600 -0.092 0.000 2.369 280 M HA 0.504 4.982 4.480 -0.003 0.000 0.291 280 M C 0.636 176.885 176.300 -0.084 0.000 1.178 280 M CA -0.353 54.903 55.300 -0.072 0.000 0.996 280 M CB 1.370 33.949 32.600 -0.034 0.000 1.472 280 M HN 0.498 nan 8.290 nan 0.000 0.496 281 L N 0.219 121.394 121.223 -0.081 0.000 3.782 281 L HA -0.348 3.990 4.340 -0.003 0.000 0.053 281 L C 0.299 176.934 176.870 -0.392 0.000 4.256 281 L CA 2.990 57.660 54.840 -0.283 0.000 0.725 281 L CB -1.823 40.079 42.059 -0.262 0.000 3.466 281 L HN 1.176 nan 8.230 nan 0.000 0.901 282 D N 0.516 120.715 120.400 -0.334 0.000 2.697 282 D HA -0.084 4.554 4.640 -0.003 0.000 0.238 282 D C -0.380 175.389 176.300 -0.886 0.000 1.152 282 D CA 1.433 55.167 54.000 -0.443 0.000 0.666 282 D CB -0.768 39.843 40.800 -0.316 0.000 1.037 282 D HN 0.729 nan 8.370 nan 0.000 0.423 283 D N -0.943 118.992 120.400 -0.774 0.000 2.768 283 D HA 0.170 4.808 4.640 -0.003 0.000 0.327 283 D C -0.546 175.517 176.300 -0.395 0.000 1.302 283 D CA -0.433 53.142 54.000 -0.709 0.000 0.897 283 D CB 0.669 41.053 40.800 -0.694 0.000 1.420 283 D HN -0.110 nan 8.370 nan 0.000 0.494 284 Q N 0.797 120.446 119.800 -0.251 0.000 2.337 284 Q HA 0.127 4.465 4.340 -0.003 0.000 0.270 284 Q C 1.047 176.966 176.000 -0.135 0.000 1.002 284 Q CA 0.184 55.930 55.803 -0.095 0.000 0.888 284 Q CB 0.495 29.203 28.738 -0.050 0.000 1.222 284 Q HN 0.516 nan 8.270 nan 0.000 0.400 285 R N 1.619 122.076 120.500 -0.073 0.000 2.237 285 R HA -0.139 4.199 4.340 -0.003 0.000 0.219 285 R C 1.552 177.813 176.300 -0.064 0.000 1.080 285 R CA 1.206 57.266 56.100 -0.067 0.000 0.995 285 R CB -0.663 29.617 30.300 -0.033 0.000 0.875 285 R HN 0.495 nan 8.270 nan 0.000 0.462 286 L N -0.789 120.389 121.223 -0.075 0.000 2.353 286 L HA 0.011 4.349 4.340 -0.003 0.000 0.220 286 L C 1.712 178.563 176.870 -0.033 0.000 1.133 286 L CA 1.408 56.209 54.840 -0.065 0.000 0.798 286 L CB -0.447 41.556 42.059 -0.092 0.000 0.922 286 L HN 0.104 nan 8.230 nan 0.000 0.445 287 L N -0.330 120.847 121.223 -0.077 0.000 2.551 287 L HA 0.103 4.441 4.340 -0.003 0.000 0.228 287 L C 0.734 177.666 176.870 0.104 0.000 1.153 287 L CA 0.177 54.991 54.840 -0.043 0.000 0.851 287 L CB -0.242 41.564 42.059 -0.422 0.000 0.959 287 L HN 0.266 nan 8.230 nan 0.000 0.451 288 L N 0.498 121.756 121.223 0.059 0.000 2.334 288 L HA 0.279 4.618 4.340 -0.003 0.000 0.275 288 L C -1.315 175.625 176.870 0.116 0.000 1.036 288 L CA -1.543 53.363 54.840 0.109 0.000 0.807 288 L CB 1.275 43.374 42.059 0.068 0.000 1.231 288 L HN -0.220 nan 8.230 nan 0.000 0.438 289 P HA -0.086 nan 4.420 nan 0.000 0.245 289 P C 1.033 178.466 177.300 0.222 0.000 1.206 289 P CA 0.673 63.886 63.100 0.189 0.000 0.781 289 P CB 0.163 31.976 31.700 0.189 0.000 0.994 290 H N -0.177 118.986 119.070 0.155 0.000 2.292 290 H HA -0.195 4.359 4.556 -0.004 0.000 0.292 290 H C 1.504 176.935 175.328 0.172 0.000 1.100 290 H CA 2.337 58.476 56.048 0.152 0.000 1.238 290 H CB -0.920 28.934 29.762 0.154 0.000 1.355 290 H HN 0.045 nan 8.280 nan 0.000 0.484 291 W N 0.470 121.711 121.300 -0.098 0.000 2.358 291 W HA -0.072 4.587 4.660 -0.002 0.000 0.303 291 W C 2.937 179.332 176.519 -0.207 0.000 1.208 291 W CA 2.068 59.306 57.345 -0.178 0.000 1.274 291 W CB -0.971 28.434 29.460 -0.093 0.000 1.138 291 W HN 0.390 nan 8.180 nan 0.000 0.515 292 A N 0.348 123.201 122.820 0.055 0.000 1.865 292 A HA -0.275 4.043 4.320 -0.003 0.000 0.217 292 A C 1.947 179.334 177.584 -0.328 0.000 1.191 292 A CA 2.361 54.291 52.037 -0.178 0.000 0.623 292 A CB -0.803 18.150 19.000 -0.078 0.000 0.826 292 A HN 0.317 nan 8.150 nan 0.000 0.444 293 K N -0.564 119.810 120.400 -0.043 0.000 2.009 293 K HA -0.094 4.224 4.320 -0.003 0.000 0.210 293 K C 1.890 178.419 176.600 -0.119 0.000 1.049 293 K CA 1.534 57.853 56.287 0.053 0.000 0.929 293 K CB -0.517 32.055 32.500 0.121 0.000 0.714 293 K HN 0.292 nan 8.250 nan 0.000 0.440 294 V N 0.967 120.721 119.914 -0.267 0.000 2.252 294 V HA -0.259 3.859 4.120 -0.003 0.000 0.249 294 V C 2.255 178.209 176.094 -0.235 0.000 1.056 294 V CA 1.769 63.888 62.300 -0.302 0.000 1.022 294 V CB -0.444 31.076 31.823 -0.505 0.000 0.641 294 V HN 0.116 nan 8.190 nan 0.000 0.445 295 V N -0.534 119.230 119.914 -0.250 0.000 2.346 295 V HA -0.119 3.999 4.120 -0.003 0.000 0.244 295 V C 2.062 178.036 176.094 -0.200 0.000 1.037 295 V CA 1.674 63.854 62.300 -0.201 0.000 1.029 295 V CB -0.405 31.320 31.823 -0.163 0.000 0.663 295 V HN 0.440 nan 8.190 nan 0.000 0.454 296 L N 0.551 121.587 121.223 -0.312 0.000 2.509 296 L HA 0.001 4.339 4.340 -0.003 0.000 0.222 296 L C 2.363 179.151 176.870 -0.137 0.000 1.123 296 L CA 1.198 55.828 54.840 -0.350 0.000 0.856 296 L CB -0.658 40.896 42.059 -0.841 0.000 0.985 296 L HN 0.524 nan 8.230 nan 0.000 0.456 297 T N -4.848 109.672 114.554 -0.057 0.000 3.100 297 T HA -0.044 4.304 4.350 -0.003 0.000 0.253 297 T C 0.651 175.346 174.700 -0.008 0.000 1.118 297 T CA -0.168 61.958 62.100 0.042 0.000 1.058 297 T CB -0.202 68.714 68.868 0.079 0.000 0.953 297 T HN 0.026 nan 8.240 nan 0.000 0.515 298 D N 2.482 122.855 120.400 -0.046 0.000 2.380 298 D HA 0.290 4.928 4.640 -0.003 0.000 0.230 298 D C -1.719 174.552 176.300 -0.048 0.000 1.154 298 D CA -2.737 51.237 54.000 -0.044 0.000 0.859 298 D CB 1.747 42.516 40.800 -0.051 0.000 1.045 298 D HN -0.016 nan 8.370 nan 0.000 0.495 299 P HA -0.152 nan 4.420 nan 0.000 0.216 299 P C 0.995 178.243 177.300 -0.087 0.000 1.150 299 P CA 0.927 63.992 63.100 -0.058 0.000 0.843 299 P CB 0.406 32.078 31.700 -0.046 0.000 0.787 300 E N -1.000 119.165 120.200 -0.058 0.000 2.208 300 E HA -0.057 4.291 4.350 -0.003 0.000 0.193 300 E C 1.940 178.544 176.600 0.006 0.000 0.988 300 E CA 1.185 57.562 56.400 -0.038 0.000 0.828 300 E CB -0.522 29.187 29.700 0.015 0.000 0.763 300 E HN 0.203 nan 8.360 nan 0.000 0.478 301 A N 1.033 123.851 122.820 -0.003 0.000 1.887 301 A HA 0.188 4.506 4.320 -0.003 0.000 0.212 301 A C 2.382 179.949 177.584 -0.029 0.000 1.198 301 A CA 1.173 53.228 52.037 0.030 0.000 0.628 301 A CB -0.441 18.543 19.000 -0.026 0.000 0.847 301 A HN 0.220 nan 8.150 nan 0.000 0.449 302 A N 1.438 124.204 122.820 -0.089 0.000 1.948 302 A HA -0.242 4.076 4.320 -0.003 0.000 0.220 302 A C 2.093 179.593 177.584 -0.139 0.000 1.177 302 A CA 2.164 54.136 52.037 -0.110 0.000 0.636 302 A CB -0.634 18.311 19.000 -0.092 0.000 0.815 302 A HN 0.698 nan 8.150 nan 0.000 0.449 303 K N -1.676 118.577 120.400 -0.246 0.000 2.280 303 K HA -0.141 4.177 4.320 -0.003 0.000 0.202 303 K C 1.220 177.567 176.600 -0.423 0.000 1.047 303 K CA 1.684 57.746 56.287 -0.375 0.000 0.942 303 K CB -0.407 31.777 32.500 -0.526 0.000 0.739 303 K HN 0.607 nan 8.250 nan 0.000 0.457 304 Y N 0.926 121.178 120.300 -0.080 0.000 2.462 304 Y HA 0.187 4.735 4.550 -0.004 0.000 0.261 304 Y C 0.366 176.207 175.900 -0.098 0.000 1.146 304 Y CA -0.790 57.252 58.100 -0.098 0.000 1.283 304 Y CB 1.137 39.513 38.460 -0.140 0.000 1.090 304 Y HN -0.208 nan 8.280 nan 0.000 0.526 305 V N 0.627 120.557 119.914 0.026 0.000 2.350 305 V HA 0.053 4.171 4.120 -0.003 0.000 0.276 305 V C 0.514 176.614 176.094 0.010 0.000 1.028 305 V CA -0.406 61.886 62.300 -0.013 0.000 0.860 305 V CB 1.099 32.883 31.823 -0.066 0.000 0.990 305 V HN 0.302 nan 8.190 nan 0.000 0.453 306 H N 4.045 123.067 119.070 -0.081 0.000 2.431 306 H HA 0.420 4.974 4.556 -0.003 0.000 0.295 306 H C 0.760 176.066 175.328 -0.038 0.000 1.038 306 H CA 1.109 57.121 56.048 -0.061 0.000 1.360 306 H CB 0.639 30.345 29.762 -0.094 0.000 1.433 306 H HN 0.736 nan 8.280 nan 0.000 0.536 307 G N -0.714 107.996 108.800 -0.150 0.000 2.645 307 G HA2 0.485 4.443 3.960 -0.003 0.000 0.292 307 G HA3 0.485 4.443 3.960 -0.003 0.000 0.292 307 G C -1.648 173.211 174.900 -0.067 0.000 1.415 307 G CA -0.735 44.273 45.100 -0.155 0.000 0.785 307 G HN 0.144 nan 8.290 nan 0.000 0.483 308 I N 0.969 121.532 120.570 -0.013 0.000 2.418 308 I HA 0.583 4.751 4.170 -0.003 0.000 0.287 308 I C 0.414 176.565 176.117 0.056 0.000 1.008 308 I CA -0.680 60.619 61.300 -0.002 0.000 1.104 308 I CB 2.061 40.063 38.000 0.003 0.000 1.264 308 I HN 0.647 nan 8.210 nan 0.000 0.438 309 A N 6.476 129.315 122.820 0.032 0.000 2.306 309 A HA 0.844 5.162 4.320 -0.003 0.000 0.314 309 A C -0.434 177.135 177.584 -0.026 0.000 1.164 309 A CA -0.488 51.607 52.037 0.098 0.000 0.822 309 A CB 1.082 20.166 19.000 0.140 0.000 1.130 309 A HN 0.628 nan 8.150 nan 0.000 0.496 310 V N 0.391 120.298 119.914 -0.011 0.000 2.823 310 V HA 0.631 4.749 4.120 -0.003 0.000 0.312 310 V C -0.550 175.572 176.094 0.046 0.000 1.072 310 V CA -0.723 61.545 62.300 -0.053 0.000 0.937 310 V CB 1.239 33.033 31.823 -0.048 0.000 1.013 310 V HN 0.951 nan 8.190 nan 0.000 0.430 311 H N 3.112 122.092 119.070 -0.150 0.000 2.533 311 H HA 0.331 4.885 4.556 -0.003 0.000 0.343 311 H C -0.376 174.916 175.328 -0.059 0.000 1.160 311 H CA -0.344 55.620 56.048 -0.139 0.000 1.218 311 H CB 2.165 31.951 29.762 0.039 0.000 1.566 311 H HN 0.993 nan 8.280 nan 0.000 0.522 312 W N 3.110 124.168 121.300 -0.403 0.000 3.278 312 W HA 0.047 4.705 4.660 -0.003 0.000 0.308 312 W C -0.222 176.180 176.519 -0.196 0.000 1.253 312 W CA -0.341 56.816 57.345 -0.313 0.000 1.759 312 W CB -1.067 28.177 29.460 -0.362 0.000 1.093 312 W HN 0.644 nan 8.180 nan 0.000 0.648 313 Y N 1.287 121.703 120.300 0.194 0.000 2.373 313 Y HA 0.045 4.593 4.550 -0.003 0.000 0.293 313 Y C 1.918 177.827 175.900 0.015 0.000 1.129 313 Y CA 1.254 59.361 58.100 0.013 0.000 1.226 313 Y CB -0.160 38.397 38.460 0.162 0.000 1.000 313 Y HN -0.159 nan 8.280 nan 0.000 0.549 314 L N -0.244 121.087 121.223 0.179 0.000 3.110 314 L HA 0.151 4.489 4.340 -0.003 0.000 0.266 314 L C 0.494 177.357 176.870 -0.012 0.000 1.257 314 L CA -0.168 54.759 54.840 0.144 0.000 1.038 314 L CB 0.173 42.264 42.059 0.053 0.000 1.395 314 L HN 0.052 nan 8.230 nan 0.000 0.566 315 D N 1.243 121.655 120.400 0.021 0.000 2.190 315 D HA -0.250 4.388 4.640 -0.003 0.000 0.200 315 D C 1.990 178.294 176.300 0.006 0.000 0.992 315 D CA 1.496 55.493 54.000 -0.005 0.000 0.854 315 D CB -0.064 40.739 40.800 0.005 0.000 0.936 315 D HN 0.513 nan 8.370 nan 0.000 0.462 316 F N 0.011 119.934 119.950 -0.045 0.000 2.236 316 F HA -0.112 4.414 4.527 -0.003 0.000 0.302 316 F C 1.609 177.405 175.800 -0.007 0.000 1.073 316 F CA 0.873 58.861 58.000 -0.020 0.000 1.336 316 F CB -0.615 38.377 39.000 -0.014 0.000 1.040 316 F HN -0.087 nan 8.300 nan 0.000 0.507 317 L N 0.456 121.226 121.223 -0.756 0.000 2.628 317 L HA 0.409 4.747 4.340 -0.003 0.000 0.229 317 L C 0.531 177.237 176.870 -0.273 0.000 1.137 317 L CA 0.108 54.586 54.840 -0.604 0.000 0.909 317 L CB -0.039 41.583 42.059 -0.729 0.000 1.137 317 L HN 0.304 nan 8.230 nan 0.000 0.470 318 A N 0.576 123.286 122.820 -0.184 0.000 2.855 318 A HA 0.526 4.844 4.320 -0.003 0.000 0.313 318 A C -2.633 174.894 177.584 -0.094 0.000 1.173 318 A CA -1.074 50.893 52.037 -0.117 0.000 0.753 318 A CB 0.120 19.058 19.000 -0.103 0.000 1.200 318 A HN -0.175 nan 8.150 nan 0.000 0.442 319 P HA 0.144 nan 4.420 nan 0.000 0.264 319 P C 1.211 178.402 177.300 -0.181 0.000 1.193 319 P CA 0.724 63.763 63.100 -0.102 0.000 0.763 319 P CB 1.041 32.698 31.700 -0.072 0.000 0.810 320 A N 4.838 127.479 122.820 -0.299 0.000 1.917 320 A HA -0.257 4.061 4.320 -0.003 0.000 0.219 320 A C 2.172 179.362 177.584 -0.657 0.000 1.182 320 A CA 1.996 53.714 52.037 -0.531 0.000 0.633 320 A CB -1.046 17.462 19.000 -0.820 0.000 0.819 320 A HN 0.585 nan 8.150 nan 0.000 0.448 321 K N -0.426 119.584 120.400 -0.650 0.000 2.032 321 K HA -0.100 4.218 4.320 -0.003 0.000 0.209 321 K C 1.987 178.559 176.600 -0.047 0.000 1.048 321 K CA 1.324 57.476 56.287 -0.226 0.000 0.927 321 K CB -0.326 32.187 32.500 0.022 0.000 0.712 321 K HN 0.381 nan 8.250 nan 0.000 0.441 322 A N 0.187 122.969 122.820 -0.063 0.000 2.168 322 A HA -0.066 4.252 4.320 -0.003 0.000 0.215 322 A C 1.746 179.334 177.584 0.008 0.000 1.152 322 A CA 1.738 53.770 52.037 -0.009 0.000 0.716 322 A CB -0.366 18.624 19.000 -0.017 0.000 0.794 322 A HN 0.661 nan 8.150 nan 0.000 0.465 323 T N -3.365 111.179 114.554 -0.016 0.000 3.478 323 T HA 0.218 4.567 4.350 -0.003 0.000 0.223 323 T C 1.758 176.493 174.700 0.058 0.000 0.958 323 T CA 0.467 62.575 62.100 0.014 0.000 1.324 323 T CB -0.651 68.204 68.868 -0.022 0.000 1.262 323 T HN 0.078 nan 8.240 nan 0.000 0.379 324 L N 1.586 122.832 121.223 0.037 0.000 2.012 324 L HA 0.083 4.421 4.340 -0.003 0.000 0.210 324 L C 3.124 180.148 176.870 0.258 0.000 1.073 324 L CA 1.849 56.768 54.840 0.132 0.000 0.748 324 L CB -1.171 40.955 42.059 0.110 0.000 0.891 324 L HN 0.602 nan 8.230 nan 0.000 0.431 325 G N -0.512 108.445 108.800 0.262 0.000 2.421 325 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.216 325 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.216 325 G C 1.476 176.542 174.900 0.277 0.000 1.171 325 G CA 0.835 46.186 45.100 0.419 0.000 0.775 325 G HN 0.294 nan 8.290 nan 0.000 0.543 326 E N 0.379 120.684 120.200 0.174 0.000 2.110 326 E HA -0.062 4.286 4.350 -0.003 0.000 0.193 326 E C 2.666 179.334 176.600 0.114 0.000 0.988 326 E CA 1.535 58.006 56.400 0.118 0.000 0.804 326 E CB -0.603 29.150 29.700 0.089 0.000 0.745 326 E HN 0.327 nan 8.360 nan 0.000 0.458 327 T N -0.109 114.545 114.554 0.168 0.000 2.777 327 T HA -0.162 4.186 4.350 -0.003 0.000 0.266 327 T C 1.652 176.473 174.700 0.203 0.000 1.040 327 T CA 1.352 63.589 62.100 0.228 0.000 1.141 327 T CB -0.479 68.521 68.868 0.219 0.000 0.868 327 T HN 0.390 nan 8.240 nan 0.000 0.444 328 H N 1.335 120.453 119.070 0.081 0.000 2.353 328 H HA 0.021 4.575 4.556 -0.003 0.000 0.300 328 H C 2.605 177.882 175.328 -0.086 0.000 1.090 328 H CA 1.404 57.428 56.048 -0.040 0.000 1.327 328 H CB -0.053 29.551 29.762 -0.264 0.000 1.383 328 H HN 0.221 nan 8.280 nan 0.000 0.508 329 R N 0.332 120.752 120.500 -0.134 0.000 2.081 329 R HA -0.095 4.243 4.340 -0.003 0.000 0.235 329 R C 2.624 178.760 176.300 -0.272 0.000 1.131 329 R CA 1.316 57.305 56.100 -0.186 0.000 0.960 329 R CB -0.070 30.209 30.300 -0.035 0.000 0.856 329 R HN 0.327 nan 8.270 nan 0.000 0.436 330 L N -0.827 120.218 121.223 -0.296 0.000 2.131 330 L HA -0.010 4.328 4.340 -0.003 0.000 0.206 330 L C 0.414 176.712 176.870 -0.953 0.000 1.087 330 L CA 0.883 55.346 54.840 -0.629 0.000 0.767 330 L CB 0.169 41.798 42.059 -0.717 0.000 0.917 330 L HN 0.095 nan 8.230 nan 0.000 0.441 331 F N -0.716 119.167 119.950 -0.112 0.000 2.564 331 F HA 0.283 4.808 4.527 -0.004 0.000 0.329 331 F C -1.628 174.079 175.800 -0.154 0.000 1.458 331 F CA -1.437 56.502 58.000 -0.102 0.000 1.117 331 F CB 0.433 39.401 39.000 -0.052 0.000 1.383 331 F HN -0.148 nan 8.300 nan 0.000 0.571 332 P HA -0.122 nan 4.420 nan 0.000 0.222 332 P C 0.525 177.796 177.300 -0.049 0.000 1.147 332 P CA 1.301 64.203 63.100 -0.330 0.000 0.790 332 P CB 0.367 31.817 31.700 -0.416 0.000 0.780 333 N N -0.757 117.946 118.700 0.005 0.000 2.336 333 N HA 0.024 4.762 4.740 -0.003 0.000 0.189 333 N C 0.057 175.578 175.510 0.019 0.000 1.113 333 N CA 0.546 53.613 53.050 0.028 0.000 0.858 333 N CB -0.021 38.480 38.487 0.024 0.000 0.970 333 N HN 0.103 nan 8.380 nan 0.000 0.471 334 T N 2.706 117.284 114.554 0.040 0.000 2.770 334 T HA 0.317 4.665 4.350 -0.003 0.000 0.297 334 T C 0.549 175.253 174.700 0.007 0.000 0.997 334 T CA -0.747 61.345 62.100 -0.013 0.000 0.949 334 T CB 0.739 69.605 68.868 -0.004 0.000 0.941 334 T HN 0.088 nan 8.240 nan 0.000 0.457 335 M N 3.420 122.972 119.600 -0.080 0.000 2.248 335 M HA 0.450 4.928 4.480 -0.003 0.000 0.337 335 M C -0.932 175.411 176.300 0.072 0.000 1.121 335 M CA 0.171 55.477 55.300 0.011 0.000 1.155 335 M CB -0.201 32.382 32.600 -0.029 0.000 1.514 335 M HN 0.338 nan 8.290 nan 0.000 0.452 336 L N 3.231 124.540 121.223 0.143 0.000 2.317 336 L HA 0.722 5.060 4.340 -0.003 0.000 0.281 336 L C -1.135 175.869 176.870 0.223 0.000 1.024 336 L CA -0.357 54.579 54.840 0.159 0.000 0.810 336 L CB 1.306 43.458 42.059 0.155 0.000 1.240 336 L HN 0.839 nan 8.230 nan 0.000 0.427 337 F N 2.421 122.386 119.950 0.025 0.000 2.574 337 F HA 0.684 5.209 4.527 -0.003 0.000 0.313 337 F C -0.565 175.213 175.800 -0.038 0.000 1.130 337 F CA -0.688 57.322 58.000 0.017 0.000 0.936 337 F CB 1.469 40.526 39.000 0.094 0.000 1.219 337 F HN 0.434 nan 8.300 nan 0.000 0.445 338 A N 3.484 125.870 122.820 -0.723 0.000 2.279 338 A HA 0.482 4.800 4.320 -0.003 0.000 0.306 338 A C 0.412 177.406 177.584 -0.982 0.000 1.300 338 A CA 0.262 51.878 52.037 -0.703 0.000 0.925 338 A CB 0.078 18.654 19.000 -0.707 0.000 1.152 338 A HN 1.035 nan 8.150 nan 0.000 0.544 339 S N 1.179 116.586 115.700 -0.488 0.000 2.512 339 S HA 0.279 4.747 4.470 -0.003 0.000 0.216 339 S C 0.255 174.641 174.600 -0.356 0.000 1.006 339 S CA 0.153 58.231 58.200 -0.203 0.000 0.915 339 S CB 0.177 63.512 63.200 0.224 0.000 0.824 339 S HN 0.772 nan 8.310 nan 0.000 0.497 340 E N -0.181 119.614 120.200 -0.676 0.000 2.388 340 E HA 0.610 4.958 4.350 -0.003 0.000 0.289 340 E C -1.997 173.952 176.600 -1.085 0.000 0.944 340 E CA -0.444 55.440 56.400 -0.860 0.000 0.792 340 E CB 1.951 30.940 29.700 -1.186 0.000 1.239 340 E HN 0.368 nan 8.360 nan 0.000 0.412 341 A N 2.182 124.325 122.820 -1.127 0.000 2.547 341 A HA 0.811 5.129 4.320 -0.003 0.000 0.297 341 A C -1.088 176.063 177.584 -0.722 0.000 1.056 341 A CA -0.481 50.560 52.037 -1.660 0.000 0.688 341 A CB 0.854 18.278 19.000 -2.628 0.000 1.282 341 A HN 0.865 nan 8.150 nan 0.000 0.400 342 C N 0.270 119.482 119.300 -0.146 0.000 3.285 342 C HA 0.897 5.355 4.460 -0.003 0.000 0.325 342 C C -0.350 175.107 174.990 0.779 0.000 1.304 342 C CA -0.169 59.097 59.018 0.413 0.000 1.319 342 C CB 0.687 28.724 27.740 0.496 0.000 1.640 342 C HN 1.976 nan 8.230 nan 0.000 0.477 343 V N 0.094 120.382 119.914 0.624 0.000 2.966 343 V HA 0.966 5.084 4.120 -0.003 0.000 0.317 343 V C 0.938 177.208 176.094 0.294 0.000 1.070 343 V CA 0.491 63.090 62.300 0.498 0.000 1.008 343 V CB 0.792 32.833 31.823 0.362 0.000 1.070 343 V HN 2.923 nan 8.190 nan 0.000 0.457 344 G N 1.806 110.712 108.800 0.176 0.000 2.157 344 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.239 344 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.239 344 G C 0.813 175.758 174.900 0.076 0.000 0.982 344 G CA 1.045 46.199 45.100 0.089 0.000 0.650 344 G HN 2.024 nan 8.290 nan 0.000 0.527 345 S N -0.901 114.861 115.700 0.104 0.000 2.524 345 S HA 0.345 4.813 4.470 -0.003 0.000 0.216 345 S C 0.992 175.537 174.600 -0.091 0.000 0.987 345 S CA 0.361 58.610 58.200 0.083 0.000 0.909 345 S CB 0.419 63.732 63.200 0.189 0.000 0.781 345 S HN 0.308 nan 8.310 nan 0.000 0.521 346 K N 2.094 122.307 120.400 -0.313 0.000 2.237 346 K HA 0.215 4.533 4.320 -0.003 0.000 0.270 346 K C 0.965 177.154 176.600 -0.685 0.000 1.015 346 K CA -0.493 55.352 56.287 -0.737 0.000 0.949 346 K CB 0.251 31.812 32.500 -1.565 0.000 0.976 346 K HN 0.364 nan 8.250 nan 0.000 0.472 347 F N 0.474 120.130 119.950 -0.491 0.000 2.216 347 F HA -0.138 4.387 4.527 -0.003 0.000 0.300 347 F C 1.549 177.316 175.800 -0.054 0.000 1.085 347 F CA 0.586 58.486 58.000 -0.166 0.000 1.326 347 F CB -0.699 38.297 39.000 -0.008 0.000 1.027 347 F HN 0.683 nan 8.300 nan 0.000 0.497 348 W N 1.393 122.474 121.300 -0.365 0.000 3.256 348 W HA 0.397 5.055 4.660 -0.004 0.000 0.269 348 W C -0.100 176.373 176.519 -0.078 0.000 1.310 348 W CA -0.807 56.428 57.345 -0.183 0.000 1.673 348 W CB -1.084 28.139 29.460 -0.395 0.000 1.115 348 W HN -0.048 nan 8.180 nan 0.000 0.686 349 E N 1.831 121.830 120.200 -0.334 0.000 2.277 349 E HA 0.074 4.422 4.350 -0.003 0.000 0.274 349 E C -0.300 176.290 176.600 -0.016 0.000 1.022 349 E CA -0.802 55.508 56.400 -0.150 0.000 0.853 349 E CB 1.009 30.537 29.700 -0.286 0.000 1.086 349 E HN 0.081 nan 8.360 nan 0.000 0.397 350 Q N 1.563 121.383 119.800 0.034 0.000 2.332 350 Q HA 0.036 4.374 4.340 -0.003 0.000 0.263 350 Q C 0.218 176.231 176.000 0.021 0.000 0.979 350 Q CA -0.029 55.799 55.803 0.042 0.000 0.885 350 Q CB 0.882 29.646 28.738 0.044 0.000 1.218 350 Q HN 0.536 nan 8.270 nan 0.000 0.405 351 S N 2.266 117.998 115.700 0.053 0.000 2.343 351 S HA -0.050 4.418 4.470 -0.003 0.000 0.219 351 S C 0.269 174.889 174.600 0.032 0.000 1.033 351 S CA 0.762 59.012 58.200 0.084 0.000 1.014 351 S CB 0.307 63.603 63.200 0.160 0.000 0.915 351 S HN 0.541 nan 8.310 nan 0.000 0.435 352 V N 2.149 122.047 119.914 -0.027 0.000 2.409 352 V HA 0.430 4.548 4.120 -0.003 0.000 0.291 352 V C -0.343 175.611 176.094 -0.234 0.000 1.020 352 V CA -0.553 61.689 62.300 -0.096 0.000 0.848 352 V CB 1.475 33.246 31.823 -0.087 0.000 0.990 352 V HN 0.214 nan 8.190 nan 0.000 0.430 353 R N 4.743 125.035 120.500 -0.346 0.000 2.396 353 R HA 0.459 4.797 4.340 -0.003 0.000 0.292 353 R C -0.857 175.066 176.300 -0.629 0.000 1.240 353 R CA -0.576 55.051 56.100 -0.788 0.000 1.270 353 R CB 1.044 30.903 30.300 -0.735 0.000 1.108 353 R HN 0.620 nan 8.270 nan 0.000 0.573 354 L N 2.221 123.153 121.223 -0.485 0.000 2.654 354 L HA 0.008 4.346 4.340 -0.003 0.000 0.271 354 L C 1.243 178.124 176.870 0.018 0.000 1.169 354 L CA 0.965 55.648 54.840 -0.262 0.000 0.947 354 L CB 0.397 42.089 42.059 -0.611 0.000 1.232 354 L HN 0.988 nan 8.230 nan 0.000 0.486 355 G N 1.936 110.767 108.800 0.051 0.000 2.134 355 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.209 355 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.209 355 G C 0.329 175.350 174.900 0.202 0.000 0.993 355 G CA 0.084 45.293 45.100 0.181 0.000 0.669 355 G HN 0.634 nan 8.290 nan 0.000 0.519 356 S N 0.065 115.819 115.700 0.089 0.000 2.466 356 S HA 0.239 4.707 4.470 -0.003 0.000 0.286 356 S C 1.277 175.951 174.600 0.124 0.000 1.221 356 S CA 0.430 58.682 58.200 0.087 0.000 1.091 356 S CB -0.126 63.045 63.200 -0.049 0.000 0.956 356 S HN 0.443 nan 8.310 nan 0.000 0.501 357 W N 4.557 125.861 121.300 0.006 0.000 2.388 357 W HA -0.140 4.518 4.660 -0.003 0.000 0.294 357 W C 1.431 177.914 176.519 -0.061 0.000 1.212 357 W CA 1.623 58.962 57.345 -0.010 0.000 1.271 357 W CB -0.384 29.067 29.460 -0.015 0.000 1.126 357 W HN 0.920 nan 8.180 nan 0.000 0.535 358 D N 0.095 120.511 120.400 0.027 0.000 2.104 358 D HA -0.240 4.398 4.640 -0.003 0.000 0.194 358 D C 2.191 178.417 176.300 -0.123 0.000 0.994 358 D CA 2.137 56.114 54.000 -0.038 0.000 0.830 358 D CB -0.140 40.676 40.800 0.026 0.000 0.959 358 D HN 0.023 nan 8.370 nan 0.000 0.452 359 R N -0.449 119.981 120.500 -0.118 0.000 2.096 359 R HA 0.023 4.361 4.340 -0.003 0.000 0.235 359 R C 2.540 178.658 176.300 -0.304 0.000 1.127 359 R CA 1.163 57.185 56.100 -0.129 0.000 0.968 359 R CB -0.494 29.737 30.300 -0.114 0.000 0.861 359 R HN 0.269 nan 8.270 nan 0.000 0.440 360 G N 0.846 109.338 108.800 -0.513 0.000 2.446 360 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.217 360 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.217 360 G C 1.428 175.646 174.900 -1.137 0.000 1.168 360 G CA 0.731 45.287 45.100 -0.907 0.000 0.771 360 G HN 0.165 nan 8.290 nan 0.000 0.551 361 M N 0.008 119.035 119.600 -0.956 0.000 2.213 361 M HA -0.086 4.392 4.480 -0.003 0.000 0.263 361 M C 2.779 179.067 176.300 -0.021 0.000 1.062 361 M CA 1.193 56.248 55.300 -0.408 0.000 1.105 361 M CB -0.302 32.184 32.600 -0.190 0.000 1.385 361 M HN 0.305 nan 8.290 nan 0.000 0.417 362 Q N -0.634 119.196 119.800 0.050 0.000 2.084 362 Q HA -0.195 4.143 4.340 -0.003 0.000 0.202 362 Q C 1.898 178.226 176.000 0.546 0.000 0.978 362 Q CA 1.467 57.457 55.803 0.313 0.000 0.844 362 Q CB -0.207 28.756 28.738 0.375 0.000 0.898 362 Q HN 0.466 nan 8.270 nan 0.000 0.426 363 Y N 0.951 121.330 120.300 0.133 0.000 2.089 363 Y HA -0.250 4.298 4.550 -0.003 0.000 0.282 363 Y C 2.907 178.650 175.900 -0.262 0.000 1.139 363 Y CA 1.414 59.455 58.100 -0.098 0.000 1.123 363 Y CB -0.923 37.432 38.460 -0.175 0.000 0.980 363 Y HN 0.189 nan 8.280 nan 0.000 0.493 364 S N -1.096 114.679 115.700 0.125 0.000 2.368 364 S HA -0.267 4.201 4.470 -0.003 0.000 0.224 364 S C 1.895 176.552 174.600 0.095 0.000 1.029 364 S CA 1.417 59.725 58.200 0.179 0.000 0.988 364 S CB -1.053 62.479 63.200 0.552 0.000 0.838 364 S HN 0.635 nan 8.310 nan 0.000 0.462 365 H N 1.882 121.011 119.070 0.098 0.000 2.319 365 H HA -0.048 4.506 4.556 -0.003 0.000 0.299 365 H C 2.376 177.737 175.328 0.055 0.000 1.092 365 H CA 1.990 58.094 56.048 0.093 0.000 1.302 365 H CB -0.747 29.080 29.762 0.108 0.000 1.373 365 H HN 0.449 nan 8.280 nan 0.000 0.497 366 S N -0.784 114.916 115.700 0.001 0.000 2.356 366 S HA -0.105 4.363 4.470 -0.003 0.000 0.223 366 S C 2.265 176.739 174.600 -0.211 0.000 1.032 366 S CA 1.380 59.604 58.200 0.040 0.000 1.005 366 S CB -0.425 63.072 63.200 0.495 0.000 0.867 366 S HN 0.490 nan 8.310 nan 0.000 0.449 367 I N 1.139 121.329 120.570 -0.633 0.000 2.142 367 I HA -0.178 3.990 4.170 -0.003 0.000 0.240 367 I C 2.253 178.058 176.117 -0.519 0.000 1.078 367 I CA 1.408 62.140 61.300 -0.946 0.000 1.343 367 I CB -0.414 36.571 38.000 -1.691 0.000 1.046 367 I HN 0.323 nan 8.210 nan 0.000 0.405 368 I N 0.280 120.623 120.570 -0.378 0.000 2.163 368 I HA -0.320 3.848 4.170 -0.003 0.000 0.243 368 I C 2.546 178.600 176.117 -0.105 0.000 1.085 368 I CA 1.756 62.993 61.300 -0.106 0.000 1.347 368 I CB -0.620 37.412 38.000 0.053 0.000 1.044 368 I HN 0.258 nan 8.210 nan 0.000 0.408 369 T N 0.296 114.755 114.554 -0.158 0.000 2.746 369 T HA -0.149 4.199 4.350 -0.003 0.000 0.267 369 T C 1.718 176.449 174.700 0.052 0.000 1.039 369 T CA 1.384 63.446 62.100 -0.063 0.000 1.142 369 T CB -0.415 68.345 68.868 -0.181 0.000 0.866 369 T HN 0.375 nan 8.240 nan 0.000 0.444 370 N N 1.032 119.734 118.700 0.004 0.000 2.043 370 N HA -0.037 4.701 4.740 -0.003 0.000 0.193 370 N C 1.942 177.459 175.510 0.012 0.000 1.037 370 N CA 1.113 54.195 53.050 0.053 0.000 0.851 370 N CB -0.316 38.233 38.487 0.104 0.000 1.027 370 N HN 0.310 nan 8.380 nan 0.000 0.422 371 L N 1.239 122.436 121.223 -0.043 0.000 2.079 371 L HA -0.160 4.178 4.340 -0.003 0.000 0.210 371 L C 2.176 178.935 176.870 -0.184 0.000 1.081 371 L CA 0.885 55.684 54.840 -0.068 0.000 0.752 371 L CB -0.370 41.677 42.059 -0.021 0.000 0.896 371 L HN 0.199 nan 8.230 nan 0.000 0.433 372 L N -1.834 119.265 121.223 -0.208 0.000 2.465 372 L HA -0.141 4.197 4.340 -0.003 0.000 0.224 372 L C 0.661 177.033 176.870 -0.828 0.000 1.145 372 L CA 0.687 55.251 54.840 -0.460 0.000 0.834 372 L CB -0.061 41.784 42.059 -0.357 0.000 0.944 372 L HN 0.245 nan 8.230 nan 0.000 0.451 373 Y N -1.258 118.813 120.300 -0.381 0.000 2.699 373 Y HA 0.238 4.786 4.550 -0.003 0.000 0.282 373 Y C 0.381 176.106 175.900 -0.291 0.000 1.058 373 Y CA -0.693 57.157 58.100 -0.416 0.000 1.194 373 Y CB -0.238 38.149 38.460 -0.121 0.000 1.193 373 Y HN 0.156 nan 8.280 nan 0.000 0.562 374 H N -3.022 115.984 119.070 -0.106 0.000 3.636 374 H HA -0.143 4.412 4.556 -0.003 0.000 0.179 374 H C 0.087 175.400 175.328 -0.024 0.000 0.968 374 H CA 0.520 56.486 56.048 -0.135 0.000 1.220 374 H CB -1.640 27.922 29.762 -0.333 0.000 1.023 374 H HN 0.084 nan 8.280 nan 0.000 0.366 375 V N 2.777 122.738 119.914 0.079 0.000 2.637 375 V HA 0.036 4.154 4.120 -0.003 0.000 0.296 375 V C 2.027 178.146 176.094 0.043 0.000 1.046 375 V CA 0.755 63.098 62.300 0.073 0.000 1.066 375 V CB 1.538 33.387 31.823 0.043 0.000 0.968 375 V HN 0.349 nan 8.190 nan 0.000 0.483 376 V N 1.643 121.604 119.914 0.079 0.000 3.650 376 V HA 0.638 4.756 4.120 -0.003 0.000 0.271 376 V C 0.704 176.773 176.094 -0.042 0.000 1.281 376 V CA 0.973 63.312 62.300 0.065 0.000 1.120 376 V CB -0.210 31.699 31.823 0.143 0.000 0.856 376 V HN 0.989 nan 8.190 nan 0.000 0.443 377 G N -1.493 107.222 108.800 -0.143 0.000 2.576 377 G HA2 0.467 4.425 3.960 -0.003 0.000 0.290 377 G HA3 0.467 4.425 3.960 -0.003 0.000 0.290 377 G C -2.632 171.868 174.900 -0.667 0.000 1.442 377 G CA -0.590 44.220 45.100 -0.484 0.000 0.792 377 G HN 0.311 nan 8.290 nan 0.000 0.491 378 W N 0.743 121.503 121.300 -0.900 0.000 3.211 378 W HA 0.622 5.280 4.660 -0.003 0.000 0.335 378 W C -0.805 175.409 176.519 -0.509 0.000 1.113 378 W CA -0.435 56.520 57.345 -0.649 0.000 1.235 378 W CB 2.453 31.704 29.460 -0.348 0.000 1.365 378 W HN 0.565 nan 8.180 nan 0.000 0.476 379 T N 4.216 118.346 114.554 -0.706 0.000 2.809 379 T HA 0.125 4.473 4.350 -0.003 0.000 0.284 379 T C -0.686 173.593 174.700 -0.701 0.000 0.992 379 T CA -0.521 61.293 62.100 -0.476 0.000 0.957 379 T CB 1.327 70.033 68.868 -0.269 0.000 0.942 379 T HN 0.349 nan 8.240 nan 0.000 0.439 380 D N 1.250 121.439 120.400 -0.350 0.000 2.378 380 D HA 0.078 4.716 4.640 -0.003 0.000 0.238 380 D C 0.406 176.683 176.300 -0.039 0.000 1.180 380 D CA -0.307 53.561 54.000 -0.219 0.000 0.895 380 D CB 0.801 41.680 40.800 0.131 0.000 1.192 380 D HN 0.541 nan 8.370 nan 0.000 0.438 381 W N 1.797 122.963 121.300 -0.223 0.000 1.648 381 W HA 0.061 4.719 4.660 -0.003 0.000 0.636 381 W C 0.315 176.775 176.519 -0.098 0.000 1.514 381 W CA -0.710 56.553 57.345 -0.138 0.000 1.535 381 W CB 0.022 29.415 29.460 -0.111 0.000 3.325 381 W HN 0.247 nan 8.180 nan 0.000 0.781 382 N N 2.818 121.162 118.700 -0.593 0.000 2.223 382 N HA -0.135 4.603 4.740 -0.003 0.000 0.271 382 N C 0.865 176.271 175.510 -0.174 0.000 1.315 382 N CA 0.629 53.326 53.050 -0.588 0.000 0.835 382 N CB 0.672 38.673 38.487 -0.810 0.000 1.066 382 N HN 0.334 nan 8.380 nan 0.000 0.486 383 L N 1.203 122.371 121.223 -0.091 0.000 2.127 383 L HA -0.121 4.217 4.340 -0.003 0.000 0.211 383 L C 1.071 178.049 176.870 0.180 0.000 1.089 383 L CA 1.027 55.895 54.840 0.047 0.000 0.757 383 L CB -0.129 41.955 42.059 0.041 0.000 0.899 383 L HN 0.601 nan 8.230 nan 0.000 0.434 384 A N -0.830 122.019 122.820 0.049 0.000 2.547 384 A HA 0.749 5.067 4.320 -0.003 0.000 0.297 384 A C -1.138 176.434 177.584 -0.019 0.000 1.056 384 A CA -0.486 51.579 52.037 0.046 0.000 0.688 384 A CB 1.422 20.444 19.000 0.036 0.000 1.282 384 A HN -0.003 nan 8.150 nan 0.000 0.400 385 L N 1.022 122.246 121.223 0.002 0.000 2.303 385 L HA 0.511 4.849 4.340 -0.003 0.000 0.256 385 L C -0.007 176.876 176.870 0.022 0.000 1.034 385 L CA -1.252 53.594 54.840 0.011 0.000 0.832 385 L CB 2.203 44.274 42.059 0.020 0.000 1.403 385 L HN 0.971 nan 8.230 nan 0.000 0.419 386 N N -0.347 118.364 118.700 0.019 0.000 2.379 386 N HA 0.297 5.035 4.740 -0.003 0.000 0.260 386 N C -2.390 173.107 175.510 -0.021 0.000 1.254 386 N CA -1.668 51.382 53.050 -0.001 0.000 0.958 386 N CB -0.179 38.298 38.487 -0.017 0.000 1.208 386 N HN 0.169 nan 8.380 nan 0.000 0.532 387 P HA -0.104 nan 4.420 nan 0.000 0.225 387 P C 0.725 177.963 177.300 -0.102 0.000 1.148 387 P CA 1.080 64.150 63.100 -0.049 0.000 0.779 387 P CB 0.131 31.818 31.700 -0.022 0.000 0.780 388 E N -0.250 119.847 120.200 -0.172 0.000 2.358 388 E HA 0.001 4.349 4.350 -0.003 0.000 0.195 388 E C 0.936 177.329 176.600 -0.345 0.000 1.010 388 E CA 0.724 56.921 56.400 -0.338 0.000 0.856 388 E CB -0.558 28.801 29.700 -0.568 0.000 0.795 388 E HN 0.153 nan 8.360 nan 0.000 0.504 389 G N -0.328 108.390 108.800 -0.136 0.000 2.140 389 G HA2 -0.174 3.784 3.960 -0.003 0.000 0.211 389 G HA3 -0.174 3.784 3.960 -0.003 0.000 0.211 389 G C 0.151 175.235 174.900 0.308 0.000 1.013 389 G CA 0.031 45.184 45.100 0.089 0.000 0.705 389 G HN 0.610 nan 8.290 nan 0.000 0.508 390 G N -0.711 108.177 108.800 0.146 0.000 3.243 390 G HA2 0.885 4.843 3.960 -0.003 0.000 0.248 390 G HA3 0.885 4.843 3.960 -0.003 0.000 0.248 390 G C -2.866 172.159 174.900 0.208 0.000 1.267 390 G CA -0.464 44.845 45.100 0.348 0.000 0.906 390 G HN 0.245 nan 8.290 nan 0.000 0.592 391 P HA 0.206 nan 4.420 nan 0.000 0.276 391 P C -1.135 176.261 177.300 0.160 0.000 1.252 391 P CA -0.261 62.970 63.100 0.219 0.000 0.802 391 P CB 1.396 33.180 31.700 0.140 0.000 1.035 392 N N 1.304 120.043 118.700 0.066 0.000 2.648 392 N HA 0.034 4.772 4.740 -0.003 0.000 0.272 392 N C 0.763 176.111 175.510 -0.270 0.000 1.118 392 N CA -0.531 52.309 53.050 -0.349 0.000 0.973 392 N CB 0.874 38.861 38.487 -0.833 0.000 1.565 392 N HN 0.554 nan 8.380 nan 0.000 0.542 393 W N 3.573 124.705 121.300 -0.279 0.000 2.525 393 W HA 0.120 4.778 4.660 -0.004 0.000 0.259 393 W C -0.291 176.109 176.519 -0.199 0.000 1.253 393 W CA 0.271 57.512 57.345 -0.174 0.000 1.262 393 W CB -0.387 29.000 29.460 -0.121 0.000 1.122 393 W HN 0.243 nan 8.180 nan 0.000 0.607 394 V N 2.143 121.450 119.914 -1.013 0.000 3.427 394 V HA 0.172 4.290 4.120 -0.003 0.000 0.305 394 V C 1.208 176.857 176.094 -0.742 0.000 1.412 394 V CA -0.076 61.618 62.300 -1.010 0.000 1.086 394 V CB -0.680 30.331 31.823 -1.354 0.000 0.964 394 V HN 0.123 nan 8.190 nan 0.000 0.439 395 R N 0.748 120.755 120.500 -0.822 0.000 3.758 395 R HA -0.230 4.108 4.340 -0.003 0.000 0.299 395 R C 0.704 176.191 176.300 -1.355 0.000 1.182 395 R CA 1.032 56.345 56.100 -1.311 0.000 0.809 395 R CB -2.254 27.621 30.300 -0.708 0.000 1.249 395 R HN 0.647 nan 8.270 nan 0.000 0.497 396 N N 1.173 119.273 118.700 -1.000 0.000 3.254 396 N HA 0.041 4.779 4.740 -0.003 0.000 0.308 396 N C -0.534 174.721 175.510 -0.426 0.000 1.281 396 N CA -0.125 52.558 53.050 -0.612 0.000 1.212 396 N CB 0.061 38.232 38.487 -0.526 0.000 1.478 396 N HN 0.098 nan 8.380 nan 0.000 0.548 397 F N 0.873 120.786 119.950 -0.062 0.000 2.471 397 F HA 0.185 4.710 4.527 -0.003 0.000 0.353 397 F C 1.098 177.014 175.800 0.192 0.000 1.113 397 F CA -0.726 57.327 58.000 0.088 0.000 1.262 397 F CB 0.791 39.820 39.000 0.049 0.000 1.146 397 F HN -0.053 nan 8.300 nan 0.000 0.578 398 V N -1.330 118.888 119.914 0.507 0.000 3.119 398 V HA 0.600 4.719 4.120 -0.003 0.000 0.311 398 V C -1.097 175.121 176.094 0.208 0.000 1.259 398 V CA -0.896 61.601 62.300 0.329 0.000 1.067 398 V CB 1.874 33.921 31.823 0.374 0.000 1.123 398 V HN 0.575 nan 8.190 nan 0.000 0.463 399 D N 0.217 120.710 120.400 0.155 0.000 2.340 399 D HA 0.694 5.332 4.640 -0.003 0.000 0.251 399 D C -0.675 175.672 176.300 0.079 0.000 1.080 399 D CA 0.248 54.298 54.000 0.084 0.000 0.971 399 D CB 1.963 42.793 40.800 0.049 0.000 1.137 399 D HN 0.935 nan 8.370 nan 0.000 0.475 400 S N 0.539 116.270 115.700 0.051 0.000 2.546 400 S HA 0.486 4.954 4.470 -0.003 0.000 0.274 400 S C -2.234 172.428 174.600 0.102 0.000 1.121 400 S CA -1.347 56.900 58.200 0.078 0.000 0.887 400 S CB 1.767 64.989 63.200 0.037 0.000 1.094 400 S HN 0.100 nan 8.310 nan 0.000 0.474 401 P HA 0.109 nan 4.420 nan 0.000 0.219 401 P C -0.347 177.072 177.300 0.199 0.000 1.146 401 P CA 1.149 64.384 63.100 0.224 0.000 0.808 401 P CB 0.035 31.983 31.700 0.414 0.000 0.779 402 I N -0.513 120.167 120.570 0.184 0.000 2.465 402 I HA 0.259 4.427 4.170 -0.003 0.000 0.291 402 I C -0.462 175.718 176.117 0.105 0.000 1.014 402 I CA -0.967 60.398 61.300 0.108 0.000 1.093 402 I CB 2.271 40.280 38.000 0.014 0.000 1.267 402 I HN -0.306 nan 8.210 nan 0.000 0.431 403 I N 6.729 127.376 120.570 0.129 0.000 2.406 403 I HA 0.351 4.519 4.170 -0.003 0.000 0.290 403 I C -0.184 175.980 176.117 0.079 0.000 0.999 403 I CA -0.747 60.621 61.300 0.114 0.000 1.124 403 I CB 1.876 39.959 38.000 0.138 0.000 1.289 403 I HN 0.119 nan 8.210 nan 0.000 0.441 404 V N 5.449 125.383 119.914 0.033 0.000 2.370 404 V HA 0.260 4.378 4.120 -0.003 0.000 0.279 404 V C -0.079 176.006 176.094 -0.015 0.000 1.029 404 V CA -0.490 61.807 62.300 -0.005 0.000 0.870 404 V CB 1.765 33.583 31.823 -0.008 0.000 0.984 404 V HN 0.597 nan 8.190 nan 0.000 0.451 405 D N 4.211 124.569 120.400 -0.070 0.000 2.485 405 D HA 0.234 4.872 4.640 -0.003 0.000 0.229 405 D C 0.958 177.255 176.300 -0.004 0.000 1.101 405 D CA -0.286 53.710 54.000 -0.007 0.000 0.906 405 D CB 1.079 41.904 40.800 0.041 0.000 1.019 405 D HN 0.521 nan 8.370 nan 0.000 0.516 406 I N 2.668 123.244 120.570 0.009 0.000 2.335 406 I HA -0.282 3.886 4.170 -0.003 0.000 0.251 406 I C 1.879 178.007 176.117 0.018 0.000 1.129 406 I CA 1.657 62.964 61.300 0.012 0.000 1.402 406 I CB 0.165 38.172 38.000 0.012 0.000 1.069 406 I HN 0.413 nan 8.210 nan 0.000 0.424 407 T N -2.218 112.353 114.554 0.027 0.000 3.007 407 T HA -0.126 4.222 4.350 -0.003 0.000 0.270 407 T C 1.495 176.215 174.700 0.033 0.000 1.107 407 T CA 0.950 63.069 62.100 0.032 0.000 1.118 407 T CB -0.216 68.676 68.868 0.040 0.000 0.889 407 T HN 0.437 nan 8.240 nan 0.000 0.506 408 K N 0.369 120.788 120.400 0.031 0.000 2.413 408 K HA 0.163 4.481 4.320 -0.003 0.000 0.204 408 K C 0.133 176.738 176.600 0.008 0.000 1.041 408 K CA 0.232 56.535 56.287 0.027 0.000 1.082 408 K CB 0.414 32.943 32.500 0.049 0.000 0.871 408 K HN 0.169 nan 8.250 nan 0.000 0.535 409 D N 2.599 123.004 120.400 0.008 0.000 2.701 409 D HA -0.155 4.483 4.640 -0.003 0.000 0.235 409 D C -0.664 175.640 176.300 0.007 0.000 1.155 409 D CA 1.346 55.356 54.000 0.017 0.000 0.649 409 D CB -0.764 40.050 40.800 0.024 0.000 1.050 409 D HN 0.443 nan 8.370 nan 0.000 0.425 410 T N -1.763 112.757 114.554 -0.056 0.000 2.924 410 T HA 0.742 5.090 4.350 -0.003 0.000 0.291 410 T C -0.142 174.424 174.700 -0.223 0.000 1.045 410 T CA -0.949 61.048 62.100 -0.172 0.000 1.015 410 T CB 1.576 70.285 68.868 -0.266 0.000 1.103 410 T HN 0.346 nan 8.240 nan 0.000 0.496 411 F N -0.332 119.362 119.950 -0.426 0.000 2.576 411 F HA 0.789 5.314 4.527 -0.003 0.000 0.313 411 F C -1.761 173.766 175.800 -0.455 0.000 1.078 411 F CA -1.749 55.975 58.000 -0.459 0.000 0.921 411 F CB 1.250 40.104 39.000 -0.243 0.000 1.232 411 F HN 0.595 nan 8.300 nan 0.000 0.459 412 Y N 1.289 121.626 120.300 0.062 0.000 2.352 412 Y HA 0.507 5.055 4.550 -0.003 0.000 0.339 412 Y C -0.408 175.500 175.900 0.013 0.000 0.992 412 Y CA -1.110 56.987 58.100 -0.005 0.000 1.100 412 Y CB 1.958 40.425 38.460 0.012 0.000 1.192 412 Y HN 0.468 nan 8.280 nan 0.000 0.458 413 K N 4.098 124.574 120.400 0.127 0.000 2.264 413 K HA 0.257 4.575 4.320 -0.003 0.000 0.277 413 K C -0.444 176.313 176.600 0.262 0.000 1.067 413 K CA -0.544 55.750 56.287 0.012 0.000 0.900 413 K CB 0.944 33.233 32.500 -0.351 0.000 1.124 413 K HN 0.607 nan 8.250 nan 0.000 0.469 414 Q N 2.522 122.466 119.800 0.240 0.000 2.256 414 Q HA 0.108 4.446 4.340 -0.003 0.000 0.232 414 Q C -1.708 174.540 176.000 0.414 0.000 0.965 414 Q CA -2.003 53.960 55.803 0.266 0.000 0.908 414 Q CB 0.509 29.326 28.738 0.132 0.000 1.209 414 Q HN 0.253 nan 8.270 nan 0.000 0.489 415 P HA -0.210 nan 4.420 nan 0.000 0.217 415 P C 1.166 178.634 177.300 0.280 0.000 1.151 415 P CA 1.696 65.037 63.100 0.402 0.000 0.849 415 P CB 0.097 31.920 31.700 0.205 0.000 0.787 416 M N -2.815 116.805 119.600 0.033 0.000 2.144 416 M HA -0.208 4.270 4.480 -0.003 0.000 0.260 416 M C 2.005 178.409 176.300 0.174 0.000 1.067 416 M CA 1.827 57.059 55.300 -0.113 0.000 1.095 416 M CB -0.855 31.456 32.600 -0.481 0.000 1.365 416 M HN -0.073 nan 8.290 nan 0.000 0.406 417 F N 0.145 120.141 119.950 0.076 0.000 2.095 417 F HA -0.279 4.246 4.527 -0.003 0.000 0.298 417 F C 1.868 177.614 175.800 -0.090 0.000 1.104 417 F CA 1.740 59.718 58.000 -0.036 0.000 1.232 417 F CB -0.451 38.372 39.000 -0.295 0.000 0.987 417 F HN 0.020 nan 8.300 nan 0.000 0.475 418 Y N -0.654 119.866 120.300 0.366 0.000 2.242 418 Y HA -0.202 4.346 4.550 -0.003 0.000 0.291 418 Y C 2.810 178.872 175.900 0.270 0.000 1.137 418 Y CA 1.801 60.079 58.100 0.298 0.000 1.181 418 Y CB -1.043 37.665 38.460 0.414 0.000 0.989 418 Y HN 0.162 nan 8.280 nan 0.000 0.527 419 H N -0.458 118.783 119.070 0.284 0.000 2.352 419 H HA -0.177 4.378 4.556 -0.003 0.000 0.299 419 H C 2.334 177.808 175.328 0.244 0.000 1.097 419 H CA 1.793 57.960 56.048 0.198 0.000 1.311 419 H CB -0.309 29.479 29.762 0.044 0.000 1.377 419 H HN 0.338 nan 8.280 nan 0.000 0.504 420 L N 0.013 121.394 121.223 0.263 0.000 2.056 420 L HA -0.078 4.260 4.340 -0.003 0.000 0.207 420 L C 2.745 179.629 176.870 0.024 0.000 1.078 420 L CA 1.063 55.993 54.840 0.150 0.000 0.749 420 L CB -0.428 41.742 42.059 0.185 0.000 0.901 420 L HN 0.268 nan 8.230 nan 0.000 0.433 421 G N -2.013 106.700 108.800 -0.144 0.000 2.448 421 G HA2 -0.261 3.698 3.960 -0.003 0.000 0.219 421 G HA3 -0.261 3.698 3.960 -0.003 0.000 0.219 421 G C 1.330 176.078 174.900 -0.254 0.000 1.127 421 G CA 0.339 45.258 45.100 -0.301 0.000 0.766 421 G HN 0.446 nan 8.290 nan 0.000 0.552 422 H N -0.576 118.416 119.070 -0.131 0.000 2.457 422 H HA -0.064 4.490 4.556 -0.003 0.000 0.297 422 H C 1.983 177.083 175.328 -0.379 0.000 1.092 422 H CA 1.387 57.326 56.048 -0.181 0.000 1.309 422 H CB 0.042 29.592 29.762 -0.354 0.000 1.382 422 H HN 0.506 nan 8.280 nan 0.000 0.535 423 F N -0.169 119.682 119.950 -0.164 0.000 2.315 423 F HA -0.066 4.460 4.527 -0.003 0.000 0.284 423 F C 2.883 178.285 175.800 -0.663 0.000 1.049 423 F CA 0.670 58.397 58.000 -0.456 0.000 1.323 423 F CB -0.531 37.970 39.000 -0.832 0.000 1.113 423 F HN 0.014 nan 8.300 nan 0.000 0.544 424 S N 0.439 115.809 115.700 -0.550 0.000 2.383 424 S HA -0.214 4.254 4.470 -0.003 0.000 0.227 424 S C 1.981 176.399 174.600 -0.304 0.000 1.026 424 S CA 1.266 59.220 58.200 -0.409 0.000 0.981 424 S CB -0.603 62.548 63.200 -0.082 0.000 0.818 424 S HN 0.351 nan 8.310 nan 0.000 0.472 425 K N 0.360 120.424 120.400 -0.560 0.000 2.097 425 K HA 0.019 4.337 4.320 -0.003 0.000 0.205 425 K C 0.926 176.984 176.600 -0.902 0.000 1.050 425 K CA 1.392 57.125 56.287 -0.923 0.000 0.938 425 K CB -0.177 31.364 32.500 -1.598 0.000 0.718 425 K HN 0.559 nan 8.250 nan 0.000 0.442 426 F N -0.286 119.523 119.950 -0.235 0.000 2.678 426 F HA 0.294 4.819 4.527 -0.003 0.000 0.305 426 F C 0.287 176.056 175.800 -0.051 0.000 1.090 426 F CA -0.414 57.490 58.000 -0.160 0.000 1.272 426 F CB 0.809 39.678 39.000 -0.218 0.000 1.060 426 F HN -0.183 nan 8.300 nan 0.000 0.576 427 I N 3.214 123.826 120.570 0.070 0.000 2.621 427 I HA 0.244 4.412 4.170 -0.003 0.000 0.276 427 I C -2.453 173.725 176.117 0.101 0.000 1.118 427 I CA -1.981 59.387 61.300 0.114 0.000 1.159 427 I CB 0.673 38.812 38.000 0.232 0.000 1.357 427 I HN -0.236 nan 8.210 nan 0.000 0.513 428 P HA 0.082 nan 4.420 nan 0.000 0.274 428 P C -0.140 177.131 177.300 -0.047 0.000 1.256 428 P CA -0.348 62.724 63.100 -0.047 0.000 0.795 428 P CB 0.807 32.431 31.700 -0.126 0.000 1.038 429 E N -0.199 119.975 120.200 -0.043 0.000 2.568 429 E HA 0.113 4.461 4.350 -0.003 0.000 0.262 429 E C 1.087 177.646 176.600 -0.068 0.000 0.961 429 E CA 1.216 57.577 56.400 -0.066 0.000 0.945 429 E CB -0.667 28.980 29.700 -0.090 0.000 0.924 429 E HN 0.783 nan 8.360 nan 0.000 0.467 430 G N 2.959 111.729 108.800 -0.049 0.000 2.217 430 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.246 430 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.246 430 G C 0.261 175.140 174.900 -0.035 0.000 0.990 430 G CA 0.198 45.279 45.100 -0.032 0.000 0.627 430 G HN 0.607 nan 8.290 nan 0.000 0.522 431 S N 0.075 115.742 115.700 -0.056 0.000 2.566 431 S HA 0.410 4.878 4.470 -0.003 0.000 0.280 431 S C 0.219 174.830 174.600 0.019 0.000 1.343 431 S CA 0.612 58.790 58.200 -0.035 0.000 1.036 431 S CB 1.498 64.686 63.200 -0.019 0.000 0.866 431 S HN 0.689 nan 8.310 nan 0.000 0.526 432 Q N 1.383 121.204 119.800 0.034 0.000 2.330 432 Q HA 0.315 4.653 4.340 -0.003 0.000 0.269 432 Q C -0.714 175.337 176.000 0.086 0.000 1.022 432 Q CA -0.793 55.047 55.803 0.062 0.000 0.796 432 Q CB 0.992 29.762 28.738 0.053 0.000 1.271 432 Q HN 0.475 nan 8.270 nan 0.000 0.450 433 R N 2.617 123.191 120.500 0.123 0.000 2.442 433 R HA 0.232 4.570 4.340 -0.003 0.000 0.291 433 R C -0.451 176.005 176.300 0.261 0.000 1.069 433 R CA 0.242 56.428 56.100 0.144 0.000 1.022 433 R CB 0.428 30.790 30.300 0.103 0.000 0.976 433 R HN 0.559 nan 8.270 nan 0.000 0.443 434 V N 0.834 120.878 119.914 0.215 0.000 3.166 434 V HA 0.733 4.851 4.120 -0.003 0.000 0.317 434 V C 0.514 176.795 176.094 0.312 0.000 1.136 434 V CA -0.880 61.582 62.300 0.271 0.000 1.035 434 V CB 1.389 33.282 31.823 0.117 0.000 1.110 434 V HN 0.777 nan 8.190 nan 0.000 0.450 435 G N 0.528 109.544 108.800 0.360 0.000 2.414 435 G HA2 0.446 4.404 3.960 -0.003 0.000 0.236 435 G HA3 0.446 4.404 3.960 -0.003 0.000 0.236 435 G C -0.984 173.984 174.900 0.113 0.000 1.293 435 G CA 0.123 45.386 45.100 0.271 0.000 0.869 435 G HN 1.166 nan 8.290 nan 0.000 0.556 436 L N 3.084 124.339 121.223 0.053 0.000 2.528 436 L HA 0.547 4.885 4.340 -0.003 0.000 0.267 436 L C -0.235 176.642 176.870 0.011 0.000 0.961 436 L CA -0.759 54.099 54.840 0.028 0.000 0.866 436 L CB 2.175 44.245 42.059 0.017 0.000 1.248 436 L HN 0.623 nan 8.230 nan 0.000 0.404 437 V N 1.986 121.911 119.914 0.018 0.000 2.715 437 V HA 1.038 5.156 4.120 -0.003 0.000 0.310 437 V C 0.067 176.168 176.094 0.011 0.000 1.054 437 V CA -0.393 61.915 62.300 0.014 0.000 0.928 437 V CB 1.408 33.246 31.823 0.025 0.000 1.007 437 V HN 0.953 nan 8.190 nan 0.000 0.437 438 A N 2.536 125.362 122.820 0.011 0.000 2.312 438 A HA 0.704 5.022 4.320 -0.003 0.000 0.326 438 A C 1.050 178.645 177.584 0.019 0.000 1.172 438 A CA 0.015 52.058 52.037 0.011 0.000 0.821 438 A CB 1.544 20.551 19.000 0.011 0.000 1.166 438 A HN 1.699 nan 8.150 nan 0.000 0.493 439 S N 0.824 116.537 115.700 0.021 0.000 2.470 439 S HA 0.064 4.532 4.470 -0.003 0.000 0.225 439 S C 0.569 175.185 174.600 0.027 0.000 1.006 439 S CA 0.813 59.031 58.200 0.030 0.000 0.934 439 S CB -0.366 62.858 63.200 0.040 0.000 0.778 439 S HN 0.905 nan 8.310 nan 0.000 0.517 440 Q N -0.626 119.188 119.800 0.022 0.000 2.511 440 Q HA 0.513 4.851 4.340 -0.003 0.000 0.289 440 Q C -1.578 174.433 176.000 0.020 0.000 1.021 440 Q CA -1.226 54.590 55.803 0.021 0.000 0.785 440 Q CB 1.014 29.764 28.738 0.020 0.000 1.472 440 Q HN -0.120 nan 8.270 nan 0.000 0.411 441 K N 1.334 121.746 120.400 0.021 0.000 2.469 441 K HA 0.250 4.568 4.320 -0.003 0.000 0.274 441 K C -0.465 176.147 176.600 0.020 0.000 0.983 441 K CA 0.701 57.001 56.287 0.022 0.000 0.974 441 K CB -0.557 31.957 32.500 0.023 0.000 0.913 441 K HN 0.929 nan 8.250 nan 0.000 0.493 442 N N -1.367 117.347 118.700 0.023 0.000 2.961 442 N HA 0.251 4.989 4.740 -0.003 0.000 0.245 442 N C -1.085 174.441 175.510 0.028 0.000 1.404 442 N CA -0.800 52.262 53.050 0.020 0.000 0.880 442 N CB 1.255 39.751 38.487 0.016 0.000 1.461 442 N HN 0.285 nan 8.380 nan 0.000 0.510 443 D N -0.011 120.403 120.400 0.023 0.000 2.363 443 D HA 0.215 4.853 4.640 -0.003 0.000 0.214 443 D C -0.074 176.252 176.300 0.044 0.000 1.093 443 D CA 0.135 54.154 54.000 0.031 0.000 0.837 443 D CB 0.288 41.096 40.800 0.014 0.000 0.948 443 D HN 0.380 nan 8.370 nan 0.000 0.507 444 L N 0.983 122.232 121.223 0.043 0.000 2.399 444 L HA 0.256 4.594 4.340 -0.003 0.000 0.266 444 L C 0.305 177.226 176.870 0.086 0.000 1.114 444 L CA -0.435 54.439 54.840 0.056 0.000 0.804 444 L CB 0.939 43.018 42.059 0.034 0.000 1.146 444 L HN -0.289 nan 8.230 nan 0.000 0.451 445 D N 1.963 122.432 120.400 0.116 0.000 2.233 445 D HA 0.622 5.260 4.640 -0.003 0.000 0.240 445 D C -0.552 175.812 176.300 0.107 0.000 1.074 445 D CA -0.030 54.048 54.000 0.130 0.000 0.838 445 D CB 2.151 43.069 40.800 0.197 0.000 1.124 445 D HN 0.592 nan 8.370 nan 0.000 0.475 446 A N 1.542 124.410 122.820 0.081 0.000 2.515 446 A HA 0.700 5.018 4.320 -0.003 0.000 0.298 446 A C -1.393 176.226 177.584 0.058 0.000 1.059 446 A CA -0.757 51.325 52.037 0.075 0.000 0.698 446 A CB 2.128 21.159 19.000 0.051 0.000 1.289 446 A HN 0.350 nan 8.150 nan 0.000 0.404 447 V N 0.609 120.570 119.914 0.079 0.000 2.851 447 V HA 0.796 4.914 4.120 -0.003 0.000 0.307 447 V C -0.619 175.516 176.094 0.068 0.000 1.129 447 V CA 0.192 62.527 62.300 0.059 0.000 0.932 447 V CB 1.889 33.767 31.823 0.091 0.000 1.024 447 V HN 2.002 nan 8.190 nan 0.000 0.426 448 A N 6.563 129.410 122.820 0.044 0.000 2.331 448 A HA 0.969 5.287 4.320 -0.003 0.000 0.320 448 A C -1.443 176.163 177.584 0.037 0.000 1.138 448 A CA -0.460 51.600 52.037 0.039 0.000 0.790 448 A CB 1.244 20.271 19.000 0.045 0.000 1.206 448 A HN 0.838 nan 8.150 nan 0.000 0.470 449 L N 1.393 122.623 121.223 0.012 0.000 2.327 449 L HA 0.636 4.974 4.340 -0.003 0.000 0.258 449 L C -0.169 176.685 176.870 -0.028 0.000 1.024 449 L CA -0.199 54.655 54.840 0.023 0.000 0.825 449 L CB 2.014 44.109 42.059 0.061 0.000 1.386 449 L HN 0.707 nan 8.230 nan 0.000 0.417 450 M N 1.230 120.829 119.600 -0.001 0.000 2.167 450 M HA 0.334 4.812 4.480 -0.003 0.000 0.333 450 M C -0.559 175.761 176.300 0.033 0.000 1.030 450 M CA -0.640 54.653 55.300 -0.012 0.000 0.963 450 M CB 1.213 33.811 32.600 -0.005 0.000 1.589 450 M HN 0.522 nan 8.290 nan 0.000 0.431 451 H N 4.814 123.850 119.070 -0.057 0.000 2.871 451 H HA 0.069 4.623 4.556 -0.003 0.000 0.355 451 H C -1.880 173.450 175.328 0.004 0.000 1.092 451 H CA -0.426 55.610 56.048 -0.020 0.000 1.420 451 H CB 1.146 30.881 29.762 -0.045 0.000 1.400 451 H HN 0.410 nan 8.280 nan 0.000 0.604 452 P HA -0.187 nan 4.420 nan 0.000 0.217 452 P C 0.846 178.271 177.300 0.208 0.000 1.148 452 P CA 1.853 65.006 63.100 0.088 0.000 0.834 452 P CB 0.066 31.772 31.700 0.009 0.000 0.783 453 D N -1.767 118.883 120.400 0.416 0.000 2.378 453 D HA 0.003 4.641 4.640 -0.003 0.000 0.227 453 D C 1.465 177.855 176.300 0.150 0.000 1.012 453 D CA 1.028 55.167 54.000 0.231 0.000 0.905 453 D CB -0.988 39.916 40.800 0.173 0.000 0.895 453 D HN 0.276 nan 8.370 nan 0.000 0.532 454 G N -0.282 108.599 108.800 0.135 0.000 2.194 454 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.236 454 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.236 454 G C 0.426 175.334 174.900 0.012 0.000 0.987 454 G CA 0.379 45.522 45.100 0.072 0.000 0.635 454 G HN 0.875 nan 8.290 nan 0.000 0.520 455 S N 0.211 115.887 115.700 -0.038 0.000 2.600 455 S HA 0.774 5.242 4.470 -0.003 0.000 0.265 455 S C 0.499 174.911 174.600 -0.314 0.000 1.325 455 S CA 0.571 58.621 58.200 -0.250 0.000 1.002 455 S CB 1.933 64.788 63.200 -0.576 0.000 0.921 455 S HN 1.911 nan 8.310 nan 0.000 0.554 456 A N 1.146 123.585 122.820 -0.635 0.000 2.303 456 A HA 0.701 5.019 4.320 -0.003 0.000 0.317 456 A C -0.599 176.588 177.584 -0.661 0.000 1.149 456 A CA -0.804 50.747 52.037 -0.810 0.000 0.822 456 A CB 0.626 18.654 19.000 -1.620 0.000 1.131 456 A HN 1.031 nan 8.150 nan 0.000 0.493 457 V N 2.130 121.806 119.914 -0.398 0.000 2.577 457 V HA 0.516 4.634 4.120 -0.003 0.000 0.303 457 V C -0.724 175.312 176.094 -0.096 0.000 1.042 457 V CA -0.507 61.677 62.300 -0.193 0.000 0.872 457 V CB 1.503 33.303 31.823 -0.038 0.000 0.998 457 V HN 0.659 nan 8.190 nan 0.000 0.423 458 V N 5.064 124.996 119.914 0.029 0.000 2.531 458 V HA 0.533 4.651 4.120 -0.003 0.000 0.301 458 V C -0.371 175.827 176.094 0.172 0.000 1.034 458 V CA -0.639 61.740 62.300 0.133 0.000 0.865 458 V CB 2.168 34.129 31.823 0.229 0.000 0.995 458 V HN 0.627 nan 8.190 nan 0.000 0.424 459 V N 5.376 125.348 119.914 0.097 0.000 2.398 459 V HA 0.553 4.671 4.120 -0.003 0.000 0.286 459 V C -0.250 175.906 176.094 0.104 0.000 1.026 459 V CA -0.583 61.735 62.300 0.030 0.000 0.868 459 V CB 1.838 33.518 31.823 -0.239 0.000 0.982 459 V HN 0.605 nan 8.190 nan 0.000 0.443 460 V N 6.146 126.142 119.914 0.137 0.000 2.407 460 V HA 0.485 4.604 4.120 -0.003 0.000 0.291 460 V C -0.529 175.599 176.094 0.057 0.000 1.018 460 V CA -0.528 61.843 62.300 0.118 0.000 0.842 460 V CB 1.628 33.550 31.823 0.164 0.000 0.996 460 V HN 0.685 nan 8.190 nan 0.000 0.426 461 L N 4.725 125.996 121.223 0.081 0.000 2.313 461 L HA 0.662 5.001 4.340 -0.003 0.000 0.283 461 L C -0.327 176.604 176.870 0.101 0.000 1.013 461 L CA 0.065 54.967 54.840 0.103 0.000 0.816 461 L CB 1.643 43.810 42.059 0.182 0.000 1.236 461 L HN 0.606 nan 8.230 nan 0.000 0.419 462 N N 3.752 122.510 118.700 0.097 0.000 2.558 462 N HA 0.309 5.047 4.740 -0.003 0.000 0.242 462 N C 0.279 175.875 175.510 0.143 0.000 0.979 462 N CA -0.252 52.840 53.050 0.071 0.000 0.931 462 N CB 0.977 39.461 38.487 -0.005 0.000 1.122 462 N HN 0.653 nan 8.380 nan 0.000 0.508 463 R N 0.383 120.966 120.500 0.139 0.000 2.313 463 R HA 0.077 4.415 4.340 -0.003 0.000 0.199 463 R C 0.671 177.042 176.300 0.118 0.000 0.958 463 R CA 0.070 56.293 56.100 0.205 0.000 1.047 463 R CB 0.142 30.530 30.300 0.146 0.000 0.955 463 R HN 0.546 nan 8.270 nan 0.000 0.481 464 S N -0.989 114.659 115.700 -0.087 0.000 2.713 464 S HA 0.143 4.611 4.470 -0.003 0.000 0.283 464 S C 1.153 175.327 174.600 -0.710 0.000 1.161 464 S CA -0.450 57.613 58.200 -0.227 0.000 0.999 464 S CB 1.804 64.931 63.200 -0.120 0.000 1.039 464 S HN 0.125 nan 8.310 nan 0.000 0.548 465 S N -0.852 114.485 115.700 -0.604 0.000 2.527 465 S HA 0.215 4.683 4.470 -0.003 0.000 0.222 465 S C 0.769 175.177 174.600 -0.321 0.000 0.985 465 S CA 0.273 58.077 58.200 -0.661 0.000 0.921 465 S CB -0.939 62.167 63.200 -0.156 0.000 0.772 465 S HN 1.165 nan 8.310 nan 0.000 0.529 466 K N 1.987 122.255 120.400 -0.220 0.000 2.183 466 K HA 0.448 4.766 4.320 -0.003 0.000 0.274 466 K C -0.754 175.783 176.600 -0.104 0.000 1.009 466 K CA -0.730 55.486 56.287 -0.119 0.000 0.888 466 K CB -0.137 32.319 32.500 -0.073 0.000 1.078 466 K HN 0.266 nan 8.250 nan 0.000 0.459 467 D N 1.191 121.549 120.400 -0.070 0.000 2.488 467 D HA 0.178 4.816 4.640 -0.003 0.000 0.238 467 D C -0.386 175.894 176.300 -0.034 0.000 1.138 467 D CA 0.137 54.110 54.000 -0.045 0.000 0.873 467 D CB 1.133 41.921 40.800 -0.020 0.000 1.183 467 D HN 0.201 nan 8.370 nan 0.000 0.458 468 V N 5.226 125.122 119.914 -0.029 0.000 2.349 468 V HA 0.262 4.380 4.120 -0.003 0.000 0.284 468 V C -2.128 173.961 176.094 -0.008 0.000 1.014 468 V CA -1.583 60.705 62.300 -0.020 0.000 0.826 468 V CB 1.666 33.475 31.823 -0.024 0.000 1.009 468 V HN 0.439 nan 8.190 nan 0.000 0.431 469 P HA 0.426 nan 4.420 nan 0.000 0.271 469 P C -0.845 176.450 177.300 -0.008 0.000 1.218 469 P CA -0.085 63.020 63.100 0.007 0.000 0.780 469 P CB 1.414 33.123 31.700 0.014 0.000 0.901 470 L N -0.907 120.300 121.223 -0.026 0.000 2.671 470 L HA 0.768 5.106 4.340 -0.003 0.000 0.259 470 L C -1.278 175.519 176.870 -0.121 0.000 1.021 470 L CA -0.695 54.107 54.840 -0.064 0.000 0.871 470 L CB 1.957 43.972 42.059 -0.073 0.000 1.472 470 L HN 0.118 nan 8.230 nan 0.000 0.410 471 T N 1.837 116.288 114.554 -0.171 0.000 2.841 471 T HA 0.686 5.034 4.350 -0.003 0.000 0.283 471 T C -0.402 174.150 174.700 -0.247 0.000 1.000 471 T CA -0.239 61.707 62.100 -0.256 0.000 0.977 471 T CB 1.574 70.164 68.868 -0.463 0.000 0.979 471 T HN 0.490 nan 8.240 nan 0.000 0.446 472 I N 2.591 122.969 120.570 -0.320 0.000 2.377 472 I HA 0.440 4.608 4.170 -0.003 0.000 0.293 472 I C 0.190 176.110 176.117 -0.329 0.000 0.987 472 I CA -0.781 60.330 61.300 -0.315 0.000 1.185 472 I CB 1.519 39.261 38.000 -0.430 0.000 1.341 472 I HN 0.326 nan 8.210 nan 0.000 0.455 473 K N 5.091 125.327 120.400 -0.274 0.000 2.265 473 K HA 0.263 4.581 4.320 -0.003 0.000 0.267 473 K C -1.269 175.144 176.600 -0.311 0.000 0.994 473 K CA -0.524 55.479 56.287 -0.474 0.000 0.860 473 K CB 1.178 33.386 32.500 -0.487 0.000 1.099 473 K HN 0.482 nan 8.250 nan 0.000 0.448 474 D N 6.395 126.593 120.400 -0.337 0.000 2.392 474 D HA 0.201 4.839 4.640 -0.003 0.000 0.228 474 D C -1.593 174.613 176.300 -0.156 0.000 1.074 474 D CA -2.464 51.488 54.000 -0.079 0.000 0.838 474 D CB 1.785 42.702 40.800 0.194 0.000 1.067 474 D HN 0.328 nan 8.370 nan 0.000 0.511 475 P HA -0.114 nan 4.420 nan 0.000 0.223 475 P C 0.718 177.986 177.300 -0.054 0.000 1.144 475 P CA 0.631 63.667 63.100 -0.107 0.000 0.783 475 P CB 0.336 32.009 31.700 -0.046 0.000 0.771 476 A N -0.559 122.257 122.820 -0.007 0.000 2.195 476 A HA 0.161 4.479 4.320 -0.003 0.000 0.210 476 A C 1.948 179.555 177.584 0.038 0.000 1.165 476 A CA 1.057 53.111 52.037 0.029 0.000 0.806 476 A CB -0.465 18.573 19.000 0.063 0.000 0.847 476 A HN 0.213 nan 8.150 nan 0.000 0.482 477 V N -5.650 114.270 119.914 0.010 0.000 3.305 477 V HA 0.635 4.753 4.120 -0.003 0.000 0.247 477 V C 0.883 176.944 176.094 -0.055 0.000 1.426 477 V CA 0.997 63.307 62.300 0.017 0.000 1.162 477 V CB -0.145 31.733 31.823 0.091 0.000 0.961 477 V HN 1.521 nan 8.190 nan 0.000 0.449 478 G N 0.564 109.257 108.800 -0.180 0.000 2.265 478 G HA2 0.121 4.079 3.960 -0.003 0.000 0.246 478 G HA3 0.121 4.079 3.960 -0.003 0.000 0.246 478 G C -1.316 173.304 174.900 -0.466 0.000 1.299 478 G CA -0.286 44.675 45.100 -0.232 0.000 1.117 478 G HN 0.471 nan 8.290 nan 0.000 0.485 479 F N -0.037 119.814 119.950 -0.165 0.000 2.520 479 F HA 0.754 5.279 4.527 -0.003 0.000 0.322 479 F C -0.016 175.613 175.800 -0.283 0.000 1.103 479 F CA -0.756 57.105 58.000 -0.232 0.000 0.926 479 F CB 2.067 40.981 39.000 -0.142 0.000 1.154 479 F HN 0.310 nan 8.300 nan 0.000 0.453 480 L N 3.782 124.833 121.223 -0.287 0.000 2.287 480 L HA 0.408 4.746 4.340 -0.003 0.000 0.287 480 L C -0.294 176.401 176.870 -0.292 0.000 1.022 480 L CA -0.537 54.042 54.840 -0.435 0.000 0.814 480 L CB 1.074 42.511 42.059 -1.037 0.000 1.217 480 L HN 0.433 nan 8.230 nan 0.000 0.420 481 E N 2.189 122.330 120.200 -0.099 0.000 2.134 481 E HA 0.533 4.881 4.350 -0.003 0.000 0.278 481 E C -0.274 176.329 176.600 0.004 0.000 0.959 481 E CA -0.105 56.269 56.400 -0.045 0.000 0.783 481 E CB 2.222 31.943 29.700 0.035 0.000 1.095 481 E HN 0.567 nan 8.360 nan 0.000 0.399 482 T N 1.780 116.314 114.554 -0.033 0.000 2.618 482 T HA 0.692 5.040 4.350 -0.003 0.000 0.286 482 T C -1.634 173.111 174.700 0.075 0.000 1.027 482 T CA -0.556 61.583 62.100 0.065 0.000 1.063 482 T CB 1.199 70.094 68.868 0.044 0.000 1.440 482 T HN 0.362 nan 8.240 nan 0.000 0.505 483 I N 0.948 121.609 120.570 0.152 0.000 2.692 483 I HA 0.667 4.835 4.170 -0.003 0.000 0.293 483 I C -1.162 175.030 176.117 0.126 0.000 1.200 483 I CA -0.140 61.225 61.300 0.108 0.000 1.036 483 I CB 2.331 40.390 38.000 0.099 0.000 1.258 483 I HN 0.433 nan 8.210 nan 0.000 0.421 484 S N 8.325 124.032 115.700 0.013 0.000 2.512 484 S HA 0.641 5.109 4.470 -0.003 0.000 0.291 484 S C -2.594 171.954 174.600 -0.086 0.000 1.151 484 S CA -1.498 56.636 58.200 -0.111 0.000 1.120 484 S CB 0.164 63.308 63.200 -0.094 0.000 1.029 484 S HN 0.431 nan 8.310 nan 0.000 0.485 485 P HA 0.178 nan 4.420 nan 0.000 0.269 485 P C 0.419 177.682 177.300 -0.061 0.000 1.215 485 P CA -0.048 63.032 63.100 -0.032 0.000 0.780 485 P CB 0.284 31.997 31.700 0.020 0.000 0.898 486 G N 1.610 110.352 108.800 -0.097 0.000 2.287 486 G HA2 -0.039 3.919 3.960 -0.003 0.000 0.235 486 G HA3 -0.039 3.919 3.960 -0.003 0.000 0.235 486 G C -0.569 174.272 174.900 -0.098 0.000 1.258 486 G CA -0.084 44.880 45.100 -0.227 0.000 0.884 486 G HN 0.605 nan 8.290 nan 0.000 0.518 487 Y N -0.163 120.206 120.300 0.115 0.000 3.125 487 Y HA -0.251 4.297 4.550 -0.003 0.000 0.200 487 Y C 1.193 177.229 175.900 0.226 0.000 1.373 487 Y CA 0.475 58.715 58.100 0.234 0.000 1.180 487 Y CB -1.948 36.522 38.460 0.016 0.000 1.381 487 Y HN 0.958 nan 8.280 nan 0.000 0.501 488 S N -0.068 115.846 115.700 0.356 0.000 2.632 488 S HA 0.891 5.359 4.470 -0.003 0.000 0.289 488 S C -0.787 173.948 174.600 0.224 0.000 1.115 488 S CA -0.897 57.475 58.200 0.286 0.000 0.889 488 S CB 3.255 66.484 63.200 0.048 0.000 1.116 488 S HN 0.469 nan 8.310 nan 0.000 0.486 489 I N 0.942 121.578 120.570 0.109 0.000 2.582 489 I HA 0.555 4.723 4.170 -0.003 0.000 0.292 489 I C -1.446 174.616 176.117 -0.090 0.000 1.066 489 I CA -0.591 60.607 61.300 -0.170 0.000 1.053 489 I CB 1.686 39.353 38.000 -0.555 0.000 1.241 489 I HN 0.909 nan 8.210 nan 0.000 0.421 490 H N 4.292 123.271 119.070 -0.152 0.000 2.572 490 H HA 0.458 5.012 4.556 -0.003 0.000 0.359 490 H C -1.029 174.268 175.328 -0.051 0.000 1.134 490 H CA -1.016 54.981 56.048 -0.084 0.000 1.187 490 H CB 2.268 31.978 29.762 -0.087 0.000 1.597 490 H HN 0.426 nan 8.280 nan 0.000 0.524 491 T N 3.022 117.617 114.554 0.069 0.000 2.786 491 T HA 0.238 4.586 4.350 -0.003 0.000 0.283 491 T C -0.919 173.625 174.700 -0.259 0.000 0.992 491 T CA -0.631 61.422 62.100 -0.078 0.000 0.954 491 T CB 0.320 69.038 68.868 -0.251 0.000 0.934 491 T HN 0.298 nan 8.240 nan 0.000 0.440 492 Y N 2.690 123.018 120.300 0.046 0.000 2.342 492 Y HA 0.645 5.193 4.550 -0.003 0.000 0.334 492 Y C 0.103 176.075 175.900 0.121 0.000 1.067 492 Y CA -1.106 57.086 58.100 0.154 0.000 1.128 492 Y CB 1.025 39.629 38.460 0.239 0.000 1.200 492 Y HN 0.385 nan 8.280 nan 0.000 0.464 493 L N 3.590 125.004 121.223 0.318 0.000 2.386 493 L HA 0.616 4.954 4.340 -0.003 0.000 0.271 493 L C -1.349 175.749 176.870 0.379 0.000 0.993 493 L CA -0.837 54.081 54.840 0.130 0.000 0.819 493 L CB 1.809 43.859 42.059 -0.014 0.000 1.294 493 L HN 0.806 nan 8.230 nan 0.000 0.414 494 W N 0.690 121.990 121.300 0.001 0.000 3.296 494 W HA 0.518 5.177 4.660 -0.003 0.000 0.314 494 W C -1.211 175.255 176.519 -0.088 0.000 1.238 494 W CA -0.739 56.623 57.345 0.028 0.000 1.193 494 W CB 0.491 30.030 29.460 0.131 0.000 1.383 494 W HN 0.292 nan 8.180 nan 0.000 0.545 495 H N 2.188 121.408 119.070 0.250 0.000 2.551 495 H HA 0.377 4.931 4.556 -0.003 0.000 0.358 495 H C 0.574 176.038 175.328 0.226 0.000 1.151 495 H CA 0.132 56.266 56.048 0.143 0.000 1.374 495 H CB 1.982 31.823 29.762 0.131 0.000 1.473 495 H HN 0.582 nan 8.280 nan 0.000 0.574 496 R N 0.341 120.998 120.500 0.261 0.000 2.344 496 R HA 0.048 4.386 4.340 -0.003 0.000 0.209 496 R C 0.610 177.008 176.300 0.165 0.000 0.886 496 R CA 0.080 56.312 56.100 0.219 0.000 1.040 496 R CB 1.019 31.397 30.300 0.129 0.000 1.114 496 R HN 0.391 nan 8.270 nan 0.000 0.547 497 Q N 0.000 119.889 119.800 0.148 0.000 2.315 497 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 497 Q CA 0.000 55.859 55.803 0.094 0.000 1.022 497 Q CB 0.000 28.781 28.738 0.071 0.000 1.108 497 Q HN 0.000 nan 8.270 nan 0.000 0.481