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 3igz_1_B DATA FIRST_RESID 4 DATA SEQUENCE LLLKPHKDLP RRTVLIVVMD GLGIGPEDDY DAVHMASTPF MDAHRRDNRH DATA SEQUENCE FRCVRAHGTA VGLPTDADMG NSEVGHNALG AGRVALQGAS LVDDAIKSGE DATA SEQUENCE IYTGEGYRYL HGAFSKEGST LHLIGLLSDG GVHSRDNQIY SIIEHAVKDG DATA SEQUENCE AKRIRVHALY DGRDVPDGSS FRFTDELEAV LAKVRQNGCD AAIASGGGRM DATA SEQUENCE FVTMDRYDAD WSIVERGWRA QVLGDARHFH SAKEAITTFR EEDPKVTDQY DATA SEQUENCE YPPFIVVDEQ DKPLGTIEDG DAVLCVNFRG DRVIEMTRAF EDEDFNKFDR DATA SEQUENCE VRVPKVRYAG MMRYDGDLGI PNNFLVPPPK LTRVSEEYLC GSGLNIFACS DATA SEQUENCE ETQKFGHVTY FWNGNRSGKI DEKHETFKEV PSDRVQFNEK PRMQSAAITE DATA SEQUENCE AAIEALKSGM YNVVRINFPN GDMVGHTGDL KATITGVEAV DESLAKLKDA DATA SEQUENCE VDSVNGVYIV TADHGNSDDM AQRDKKGKPM KDGNGNVLPL TSHTLSPVPV DATA SEQUENCE FIGGAGLDPR VAMRTDLPAA GLANVTATFI NLLGFEAPED YEPSLIYVE 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.843 176.870 -0.044 0.000 1.165 4 L CA 0.000 54.737 54.840 -0.172 0.000 0.813 4 L CB 0.000 41.958 42.059 -0.168 0.000 0.961 5 L N 1.714 122.959 121.223 0.036 0.000 2.307 5 L HA 0.663 4.892 4.340 -0.184 0.000 0.282 5 L C -1.017 175.903 176.870 0.083 0.000 1.051 5 L CA 0.013 54.876 54.840 0.039 0.000 0.804 5 L CB 1.183 43.260 42.059 0.029 0.000 1.197 5 L HN 0.549 nan 8.230 nan 0.000 0.431 6 L N 4.910 126.131 121.223 -0.003 0.000 2.350 6 L HA 0.419 4.648 4.340 -0.184 0.000 0.275 6 L C 0.051 177.004 176.870 0.138 0.000 1.099 6 L CA -0.788 54.038 54.840 -0.024 0.000 0.808 6 L CB 0.652 42.540 42.059 -0.285 0.000 1.149 6 L HN 0.478 nan 8.230 nan 0.000 0.442 7 K N 2.822 123.312 120.400 0.151 0.000 2.218 7 K HA 0.358 4.567 4.320 -0.184 0.000 0.276 7 K C -2.335 174.427 176.600 0.270 0.000 1.022 7 K CA -2.076 54.313 56.287 0.170 0.000 0.946 7 K CB 0.674 33.214 32.500 0.067 0.000 1.000 7 K HN 0.171 nan 8.250 nan 0.000 0.468 8 P HA -0.068 nan 4.420 nan 0.000 0.265 8 P C -0.100 177.205 177.300 0.008 0.000 1.187 8 P CA 0.269 63.373 63.100 0.005 0.000 0.766 8 P CB 0.303 31.984 31.700 -0.032 0.000 0.820 9 H N 3.222 122.218 119.070 -0.123 0.000 2.790 9 H HA 0.012 4.457 4.556 -0.184 0.000 0.358 9 H C 1.346 176.639 175.328 -0.060 0.000 1.103 9 H CA 0.493 56.501 56.048 -0.067 0.000 1.426 9 H CB 0.882 30.598 29.762 -0.077 0.000 1.424 9 H HN 0.420 nan 8.280 nan 0.000 0.599 10 K N 2.412 122.603 120.400 -0.350 0.000 2.057 10 K HA -0.142 4.067 4.320 -0.184 0.000 0.207 10 K C 0.325 176.946 176.600 0.036 0.000 1.049 10 K CA 2.026 58.219 56.287 -0.157 0.000 0.931 10 K CB 0.307 32.662 32.500 -0.241 0.000 0.714 10 K HN 0.633 nan 8.250 nan 0.000 0.440 11 D N -0.484 120.091 120.400 0.292 0.000 2.626 11 D HA 0.088 4.618 4.640 -0.184 0.000 0.274 11 D C 0.324 176.701 176.300 0.128 0.000 1.045 11 D CA 0.069 54.189 54.000 0.201 0.000 0.925 11 D CB 0.360 41.272 40.800 0.187 0.000 1.260 11 D HN 0.098 nan 8.370 nan 0.000 0.490 12 L N 4.013 125.311 121.223 0.125 0.000 2.331 12 L HA 0.287 4.516 4.340 -0.184 0.000 0.278 12 L C -2.039 174.778 176.870 -0.090 0.000 1.106 12 L CA -1.530 53.240 54.840 -0.117 0.000 0.824 12 L CB 0.724 42.550 42.059 -0.390 0.000 1.142 12 L HN -0.149 nan 8.230 nan 0.000 0.443 13 P HA 0.153 nan 4.420 nan 0.000 0.276 13 P C -0.815 176.413 177.300 -0.119 0.000 1.261 13 P CA -0.740 62.307 63.100 -0.087 0.000 0.800 13 P CB 0.572 32.240 31.700 -0.054 0.000 1.066 14 R N 1.961 122.386 120.500 -0.125 0.000 2.484 14 R HA 0.201 4.430 4.340 -0.184 0.000 0.293 14 R C 0.578 176.862 176.300 -0.026 0.000 1.023 14 R CA 0.358 56.397 56.100 -0.101 0.000 1.037 14 R CB -0.240 30.017 30.300 -0.072 0.000 0.951 14 R HN 0.475 nan 8.270 nan 0.000 0.418 15 R N 1.128 121.634 120.500 0.010 0.000 2.771 15 R HA 0.312 4.541 4.340 -0.184 0.000 0.274 15 R C -0.528 175.819 176.300 0.078 0.000 0.987 15 R CA -0.781 55.340 56.100 0.034 0.000 0.908 15 R CB 1.897 32.207 30.300 0.015 0.000 1.213 15 R HN 0.401 nan 8.270 nan 0.000 0.468 16 T N 1.523 116.124 114.554 0.078 0.000 2.851 16 T HA 0.266 4.506 4.350 -0.184 0.000 0.298 16 T C 0.056 174.813 174.700 0.095 0.000 0.977 16 T CA -0.116 62.044 62.100 0.099 0.000 1.126 16 T CB 0.596 69.518 68.868 0.090 0.000 0.916 16 T HN 0.124 nan 8.240 nan 0.000 0.529 17 V N 5.056 125.035 119.914 0.108 0.000 2.448 17 V HA 0.401 4.410 4.120 -0.184 0.000 0.295 17 V C -0.201 175.936 176.094 0.072 0.000 1.025 17 V CA -0.981 61.378 62.300 0.099 0.000 0.859 17 V CB 1.588 33.486 31.823 0.125 0.000 0.988 17 V HN 0.694 nan 8.190 nan 0.000 0.431 18 L N 6.979 128.256 121.223 0.090 0.000 2.265 18 L HA 0.597 4.827 4.340 -0.184 0.000 0.288 18 L C -0.494 176.411 176.870 0.058 0.000 1.058 18 L CA 0.501 55.380 54.840 0.065 0.000 0.809 18 L CB 0.612 42.728 42.059 0.094 0.000 1.179 18 L HN 0.542 nan 8.230 nan 0.000 0.429 19 I N 6.002 126.545 120.570 -0.044 0.000 2.362 19 I HA 0.400 4.459 4.170 -0.184 0.000 0.289 19 I C -0.848 175.223 176.117 -0.077 0.000 0.994 19 I CA -0.718 60.537 61.300 -0.075 0.000 1.158 19 I CB 1.719 39.547 38.000 -0.287 0.000 1.315 19 I HN 0.273 nan 8.210 nan 0.000 0.451 20 V N 7.197 127.126 119.914 0.026 0.000 2.448 20 V HA 0.362 4.371 4.120 -0.184 0.000 0.295 20 V C -0.094 176.049 176.094 0.081 0.000 1.025 20 V CA -0.740 61.580 62.300 0.033 0.000 0.859 20 V CB 2.108 34.001 31.823 0.117 0.000 0.988 20 V HN 0.370 nan 8.190 nan 0.000 0.431 21 V N 6.247 126.188 119.914 0.045 0.000 2.350 21 V HA 0.385 4.394 4.120 -0.184 0.000 0.276 21 V C 0.220 176.393 176.094 0.132 0.000 1.028 21 V CA -0.338 62.014 62.300 0.087 0.000 0.860 21 V CB 1.339 33.209 31.823 0.078 0.000 0.990 21 V HN 0.842 nan 8.190 nan 0.000 0.453 22 M N 4.192 123.877 119.600 0.142 0.000 2.261 22 M HA 0.266 4.636 4.480 -0.184 0.000 0.349 22 M C 0.126 176.463 176.300 0.061 0.000 1.305 22 M CA -0.088 55.302 55.300 0.150 0.000 1.240 22 M CB 0.083 32.765 32.600 0.136 0.000 1.394 22 M HN 0.552 nan 8.290 nan 0.000 0.438 23 D N 2.815 123.262 120.400 0.079 0.000 2.450 23 D HA 0.042 4.572 4.640 -0.184 0.000 0.247 23 D C 0.977 177.208 176.300 -0.115 0.000 1.162 23 D CA 1.253 55.259 54.000 0.009 0.000 0.879 23 D CB 0.826 41.717 40.800 0.152 0.000 1.163 23 D HN 0.983 nan 8.370 nan 0.000 0.472 24 G N 3.681 112.196 108.800 -0.474 0.000 2.295 24 G HA2 -0.252 3.597 3.960 -0.184 0.000 0.287 24 G HA3 -0.252 3.597 3.960 -0.184 0.000 0.287 24 G C 0.134 174.962 174.900 -0.120 0.000 1.055 24 G CA 0.204 45.067 45.100 -0.395 0.000 0.922 24 G HN 0.530 nan 8.290 nan 0.000 0.503 25 L N 0.765 121.933 121.223 -0.091 0.000 2.462 25 L HA 0.640 4.869 4.340 -0.184 0.000 0.255 25 L C 0.859 177.755 176.870 0.044 0.000 1.076 25 L CA -0.079 54.768 54.840 0.011 0.000 0.920 25 L CB 0.421 42.506 42.059 0.044 0.000 1.214 25 L HN 0.296 nan 8.230 nan 0.000 0.472 26 G N 3.139 111.968 108.800 0.048 0.000 2.795 26 G HA2 0.520 4.369 3.960 -0.184 0.000 0.267 26 G HA3 0.520 4.369 3.960 -0.184 0.000 0.267 26 G C -0.620 174.339 174.900 0.099 0.000 1.362 26 G CA -0.615 44.526 45.100 0.068 0.000 1.048 26 G HN 0.184 nan 8.290 nan 0.000 0.547 27 I N 1.671 122.298 120.570 0.096 0.000 2.328 27 I HA 0.419 4.478 4.170 -0.184 0.000 0.287 27 I C 0.884 177.046 176.117 0.074 0.000 1.012 27 I CA -0.395 60.968 61.300 0.105 0.000 1.195 27 I CB 0.267 38.344 38.000 0.128 0.000 1.350 27 I HN 0.546 nan 8.210 nan 0.000 0.464 28 G N 7.405 116.247 108.800 0.070 0.000 2.857 28 G HA2 0.517 4.367 3.960 -0.184 0.000 0.217 28 G HA3 0.517 4.367 3.960 -0.184 0.000 0.217 28 G C -1.914 173.001 174.900 0.025 0.000 1.357 28 G CA -0.531 44.600 45.100 0.051 0.000 1.033 28 G HN 0.368 nan 8.290 nan 0.000 0.571 29 P HA 0.047 nan 4.420 nan 0.000 0.225 29 P C -0.205 177.047 177.300 -0.079 0.000 1.148 29 P CA 0.626 63.722 63.100 -0.006 0.000 0.779 29 P CB 0.063 31.778 31.700 0.026 0.000 0.780 30 E N -0.015 120.113 120.200 -0.120 0.000 2.297 30 E HA -0.187 4.052 4.350 -0.184 0.000 0.228 30 E C -0.078 176.190 176.600 -0.553 0.000 1.213 30 E CA 0.619 56.747 56.400 -0.453 0.000 0.712 30 E CB -1.631 27.758 29.700 -0.519 0.000 1.202 30 E HN 0.547 nan 8.360 nan 0.000 0.376 31 D N -1.373 118.933 120.400 -0.156 0.000 2.723 31 D HA 0.199 4.728 4.640 -0.184 0.000 0.247 31 D C 0.445 176.760 176.300 0.024 0.000 1.134 31 D CA -0.578 53.395 54.000 -0.046 0.000 1.099 31 D CB -0.042 40.760 40.800 0.003 0.000 1.287 31 D HN -0.180 nan 8.370 nan 0.000 0.634 32 D N -1.787 118.542 120.400 -0.117 0.000 2.354 32 D HA -0.108 4.421 4.640 -0.184 0.000 0.216 32 D C 0.205 176.102 176.300 -0.671 0.000 0.970 32 D CA 1.205 54.968 54.000 -0.394 0.000 0.905 32 D CB -0.270 40.183 40.800 -0.579 0.000 0.903 32 D HN 0.316 nan 8.370 nan 0.000 0.508 33 Y N -0.545 119.797 120.300 0.070 0.000 2.612 33 Y HA 0.194 4.633 4.550 -0.185 0.000 0.250 33 Y C 0.253 176.195 175.900 0.071 0.000 1.175 33 Y CA -0.695 57.442 58.100 0.062 0.000 1.205 33 Y CB 0.450 38.938 38.460 0.048 0.000 1.201 33 Y HN -0.189 nan 8.280 nan 0.000 0.532 34 D N 0.939 121.431 120.400 0.154 0.000 2.396 34 D HA 0.341 4.871 4.640 -0.184 0.000 0.225 34 D C 1.016 177.400 176.300 0.139 0.000 1.121 34 D CA 0.133 54.224 54.000 0.151 0.000 0.853 34 D CB 1.612 42.495 40.800 0.139 0.000 1.043 34 D HN 0.245 nan 8.370 nan 0.000 0.500 35 A N 3.544 126.431 122.820 0.111 0.000 1.930 35 A HA -0.082 4.127 4.320 -0.184 0.000 0.217 35 A C 2.194 179.816 177.584 0.065 0.000 1.175 35 A CA 1.010 53.093 52.037 0.076 0.000 0.627 35 A CB -0.323 18.721 19.000 0.074 0.000 0.815 35 A HN 0.501 nan 8.150 nan 0.000 0.443 36 V N -0.242 119.725 119.914 0.089 0.000 2.261 36 V HA -0.308 3.701 4.120 -0.184 0.000 0.246 36 V C 2.505 178.656 176.094 0.096 0.000 1.047 36 V CA 2.570 64.922 62.300 0.088 0.000 1.015 36 V CB -1.078 30.809 31.823 0.106 0.000 0.642 36 V HN 0.865 nan 8.190 nan 0.000 0.446 37 H N -0.017 119.073 119.070 0.034 0.000 2.290 37 H HA -0.167 4.278 4.556 -0.185 0.000 0.298 37 H C 2.151 177.483 175.328 0.007 0.000 1.087 37 H CA 2.377 58.438 56.048 0.022 0.000 1.291 37 H CB -0.225 29.548 29.762 0.020 0.000 1.369 37 H HN 0.301 nan 8.280 nan 0.000 0.492 38 M N 0.193 119.698 119.600 -0.160 0.000 2.319 38 M HA 0.081 4.450 4.480 -0.184 0.000 0.265 38 M C 1.262 177.473 176.300 -0.147 0.000 1.068 38 M CA 0.554 55.715 55.300 -0.231 0.000 1.118 38 M CB -0.035 32.504 32.600 -0.101 0.000 1.395 38 M HN 0.336 nan 8.290 nan 0.000 0.435 39 A N 0.697 123.471 122.820 -0.077 0.000 2.507 39 A HA 0.078 4.287 4.320 -0.184 0.000 0.235 39 A C 0.442 177.985 177.584 -0.067 0.000 1.070 39 A CA 0.088 52.093 52.037 -0.054 0.000 0.768 39 A CB 0.090 19.075 19.000 -0.025 0.000 1.011 39 A HN 0.283 nan 8.150 nan 0.000 0.502 40 S N 0.693 116.360 115.700 -0.054 0.000 2.414 40 S HA 0.380 4.740 4.470 -0.184 0.000 0.290 40 S C 0.560 175.138 174.600 -0.036 0.000 1.160 40 S CA 0.239 58.410 58.200 -0.048 0.000 1.069 40 S CB -0.652 62.523 63.200 -0.042 0.000 1.012 40 S HN 1.199 nan 8.310 nan 0.000 0.510 41 T N 3.732 118.271 114.554 -0.026 0.000 3.585 41 T HA 0.382 4.621 4.350 -0.184 0.000 0.252 41 T C -1.941 172.769 174.700 0.017 0.000 1.382 41 T CA -1.137 60.961 62.100 -0.003 0.000 1.584 41 T CB 1.037 69.911 68.868 0.010 0.000 0.892 41 T HN 0.367 nan 8.240 nan 0.000 0.671 42 P HA -0.092 nan 4.420 nan 0.000 0.218 42 P C 1.289 178.620 177.300 0.052 0.000 1.149 42 P CA 0.489 63.602 63.100 0.020 0.000 0.817 42 P CB 0.038 31.749 31.700 0.017 0.000 0.785 43 F N 0.556 120.474 119.950 -0.054 0.000 2.051 43 F HA -0.131 4.286 4.527 -0.184 0.000 0.296 43 F C 2.528 178.302 175.800 -0.043 0.000 1.122 43 F CA 1.765 59.744 58.000 -0.034 0.000 1.201 43 F CB -0.701 38.198 39.000 -0.168 0.000 0.978 43 F HN -0.309 nan 8.300 nan 0.000 0.472 44 M N 0.053 119.695 119.600 0.071 0.000 2.117 44 M HA -0.208 4.161 4.480 -0.184 0.000 0.262 44 M C 1.700 177.982 176.300 -0.031 0.000 1.065 44 M CA 1.725 56.954 55.300 -0.118 0.000 1.114 44 M CB -0.591 32.020 32.600 0.018 0.000 1.361 44 M HN 0.097 nan 8.290 nan 0.000 0.408 45 D N 0.739 121.132 120.400 -0.012 0.000 2.123 45 D HA -0.114 4.415 4.640 -0.184 0.000 0.196 45 D C 1.993 178.248 176.300 -0.075 0.000 0.992 45 D CA 1.723 55.706 54.000 -0.028 0.000 0.833 45 D CB -0.273 40.515 40.800 -0.020 0.000 0.954 45 D HN 0.339 nan 8.370 nan 0.000 0.455 46 A N 0.294 123.045 122.820 -0.114 0.000 1.902 46 A HA -0.200 4.010 4.320 -0.184 0.000 0.217 46 A C 1.834 179.256 177.584 -0.270 0.000 1.181 46 A CA 1.562 53.476 52.037 -0.205 0.000 0.623 46 A CB -0.892 17.940 19.000 -0.280 0.000 0.818 46 A HN 0.289 nan 8.150 nan 0.000 0.443 47 H N -0.789 118.131 119.070 -0.251 0.000 2.495 47 H HA 0.081 4.527 4.556 -0.184 0.000 0.287 47 H C 2.131 177.501 175.328 0.069 0.000 1.033 47 H CA 1.091 57.072 56.048 -0.112 0.000 1.307 47 H CB -0.003 29.572 29.762 -0.311 0.000 1.401 47 H HN 0.420 nan 8.280 nan 0.000 0.555 48 R N 0.384 120.878 120.500 -0.010 0.000 2.193 48 R HA -0.039 4.191 4.340 -0.184 0.000 0.229 48 R C 1.766 177.907 176.300 -0.264 0.000 1.110 48 R CA 0.771 56.525 56.100 -0.576 0.000 0.988 48 R CB 0.015 29.908 30.300 -0.679 0.000 0.871 48 R HN 0.343 nan 8.270 nan 0.000 0.458 49 R N 0.281 120.718 120.500 -0.105 0.000 2.189 49 R HA -0.049 4.180 4.340 -0.184 0.000 0.218 49 R C 0.259 176.563 176.300 0.007 0.000 1.074 49 R CA 0.567 56.639 56.100 -0.046 0.000 0.991 49 R CB -0.033 30.227 30.300 -0.067 0.000 0.883 49 R HN 0.035 nan 8.270 nan 0.000 0.457 50 D N 0.534 120.960 120.400 0.042 0.000 2.428 50 D HA 0.050 4.579 4.640 -0.184 0.000 0.221 50 D C 0.235 176.619 176.300 0.141 0.000 1.123 50 D CA -0.175 53.855 54.000 0.051 0.000 0.869 50 D CB 0.413 41.218 40.800 0.009 0.000 1.032 50 D HN -0.096 nan 8.370 nan 0.000 0.506 51 N N 2.930 121.695 118.700 0.109 0.000 2.520 51 N HA -0.059 4.570 4.740 -0.184 0.000 0.185 51 N C 1.287 176.855 175.510 0.097 0.000 1.068 51 N CA 0.403 53.536 53.050 0.139 0.000 0.911 51 N CB 0.187 38.734 38.487 0.100 0.000 0.961 51 N HN 0.485 nan 8.380 nan 0.000 0.446 52 R N -0.326 120.188 120.500 0.023 0.000 2.148 52 R HA 0.027 4.256 4.340 -0.184 0.000 0.223 52 R C 0.735 177.132 176.300 0.162 0.000 1.088 52 R CA 0.907 57.006 56.100 -0.002 0.000 0.985 52 R CB -0.050 30.137 30.300 -0.188 0.000 0.880 52 R HN 0.514 nan 8.270 nan 0.000 0.451 53 H N -2.171 116.978 119.070 0.132 0.000 2.784 53 H HA 0.164 4.609 4.556 -0.184 0.000 0.273 53 H C -0.912 174.574 175.328 0.263 0.000 1.112 53 H CA -0.565 55.582 56.048 0.165 0.000 1.162 53 H CB 0.750 30.620 29.762 0.179 0.000 1.586 53 H HN -0.014 nan 8.280 nan 0.000 0.548 54 F N 1.957 122.008 119.950 0.169 0.000 2.581 54 F HA 0.476 4.892 4.527 -0.185 0.000 0.311 54 F C -1.294 174.492 175.800 -0.022 0.000 1.113 54 F CA -0.831 57.190 58.000 0.035 0.000 0.935 54 F CB 1.346 40.373 39.000 0.045 0.000 1.232 54 F HN -0.019 nan 8.300 nan 0.000 0.445 55 R N 3.453 123.171 120.500 -1.303 0.000 2.747 55 R HA 0.803 5.033 4.340 -0.184 0.000 0.272 55 R C -1.704 173.884 176.300 -1.188 0.000 1.032 55 R CA -0.843 54.542 56.100 -1.192 0.000 0.896 55 R CB 0.919 30.948 30.300 -0.452 0.000 1.253 55 R HN 0.884 nan 8.270 nan 0.000 0.461 56 C N 0.295 119.214 119.300 -0.635 0.000 2.470 56 C HA 0.941 5.291 4.460 -0.184 0.000 0.341 56 C C 0.395 175.274 174.990 -0.186 0.000 1.190 56 C CA -0.407 58.413 59.018 -0.331 0.000 1.904 56 C CB 0.990 28.641 27.740 -0.149 0.000 2.354 56 C HN 0.785 nan 8.230 nan 0.000 0.509 57 V N 0.190 120.037 119.914 -0.112 0.000 3.141 57 V HA 0.700 4.709 4.120 -0.184 0.000 0.312 57 V C -0.390 175.691 176.094 -0.021 0.000 1.157 57 V CA -1.064 61.195 62.300 -0.067 0.000 1.041 57 V CB 1.349 33.133 31.823 -0.065 0.000 1.071 57 V HN 1.058 nan 8.190 nan 0.000 0.441 58 R N 1.111 121.603 120.500 -0.012 0.000 2.490 58 R HA 0.694 4.923 4.340 -0.184 0.000 0.280 58 R C 0.339 176.652 176.300 0.022 0.000 1.077 58 R CA 0.377 56.490 56.100 0.021 0.000 1.065 58 R CB 1.287 31.574 30.300 -0.021 0.000 1.003 58 R HN 1.087 nan 8.270 nan 0.000 0.470 59 A N 2.220 125.097 122.820 0.095 0.000 2.622 59 A HA 0.116 4.326 4.320 -0.184 0.000 0.283 59 A C -0.506 177.168 177.584 0.151 0.000 0.998 59 A CA -0.435 51.653 52.037 0.085 0.000 0.985 59 A CB 0.015 19.064 19.000 0.082 0.000 1.236 59 A HN 0.862 nan 8.150 nan 0.000 0.559 60 H N -2.833 116.246 119.070 0.014 0.000 2.931 60 H HA 0.689 5.134 4.556 -0.185 0.000 0.331 60 H C 0.591 175.921 175.328 0.002 0.000 1.273 60 H CA -0.173 55.888 56.048 0.021 0.000 1.171 60 H CB 0.627 30.413 29.762 0.041 0.000 1.898 60 H HN 1.155 nan 8.280 nan 0.000 0.562 61 G N 0.068 108.772 108.800 -0.160 0.000 2.566 61 G HA2 -0.406 3.444 3.960 -0.184 0.000 0.280 61 G HA3 -0.406 3.444 3.960 -0.184 0.000 0.280 61 G C 1.143 175.934 174.900 -0.181 0.000 1.225 61 G CA 2.191 47.160 45.100 -0.220 0.000 0.966 61 G HN 1.353 nan 8.290 nan 0.000 0.560 62 T N -1.333 113.112 114.554 -0.181 0.000 2.962 62 T HA 0.296 4.535 4.350 -0.184 0.000 0.270 62 T C 2.579 177.199 174.700 -0.133 0.000 1.088 62 T CA 2.211 64.234 62.100 -0.129 0.000 1.127 62 T CB -0.393 68.412 68.868 -0.104 0.000 0.883 62 T HN 1.953 nan 8.240 nan 0.000 0.493 63 A N 1.578 124.297 122.820 -0.168 0.000 2.076 63 A HA 0.104 4.313 4.320 -0.184 0.000 0.220 63 A C 2.267 179.780 177.584 -0.118 0.000 1.160 63 A CA 1.613 53.568 52.037 -0.138 0.000 0.653 63 A CB -0.695 18.218 19.000 -0.146 0.000 0.801 63 A HN 1.042 nan 8.150 nan 0.000 0.455 64 V N -5.488 114.357 119.914 -0.115 0.000 3.159 64 V HA 0.622 4.632 4.120 -0.184 0.000 0.333 64 V C 0.988 177.019 176.094 -0.105 0.000 1.424 64 V CA 0.380 62.619 62.300 -0.102 0.000 1.125 64 V CB -0.657 31.122 31.823 -0.075 0.000 1.075 64 V HN 1.436 nan 8.190 nan 0.000 0.482 65 G N 0.989 109.726 108.800 -0.105 0.000 2.136 65 G HA2 -0.219 3.630 3.960 -0.184 0.000 0.242 65 G HA3 -0.219 3.630 3.960 -0.184 0.000 0.242 65 G C -0.125 174.715 174.900 -0.100 0.000 0.989 65 G CA 0.397 45.435 45.100 -0.104 0.000 0.682 65 G HN 0.585 nan 8.290 nan 0.000 0.522 66 L N -0.399 120.771 121.223 -0.088 0.000 2.421 66 L HA 0.364 4.593 4.340 -0.184 0.000 0.263 66 L C -0.383 176.445 176.870 -0.070 0.000 1.122 66 L CA -2.104 52.692 54.840 -0.073 0.000 0.804 66 L CB 0.744 42.781 42.059 -0.037 0.000 1.150 66 L HN -0.131 nan 8.230 nan 0.000 0.457 67 P HA -0.124 nan 4.420 nan 0.000 0.214 67 P C 0.188 177.465 177.300 -0.038 0.000 1.163 67 P CA 1.335 64.401 63.100 -0.056 0.000 0.889 67 P CB 0.103 31.774 31.700 -0.049 0.000 0.790 68 T N -6.009 108.534 114.554 -0.019 0.000 2.778 68 T HA 0.321 4.561 4.350 -0.184 0.000 0.293 68 T C 0.055 174.756 174.700 0.001 0.000 1.144 68 T CA -0.711 61.383 62.100 -0.010 0.000 1.010 68 T CB 0.917 69.791 68.868 0.009 0.000 1.325 68 T HN -0.288 nan 8.240 nan 0.000 0.515 69 D N 0.177 120.582 120.400 0.008 0.000 2.363 69 D HA 0.234 4.764 4.640 -0.184 0.000 0.226 69 D C 1.853 178.262 176.300 0.182 0.000 1.020 69 D CA 0.721 54.742 54.000 0.035 0.000 0.892 69 D CB -0.177 40.633 40.800 0.016 0.000 0.900 69 D HN 0.700 nan 8.370 nan 0.000 0.531 70 A N 0.073 122.965 122.820 0.120 0.000 2.208 70 A HA -0.035 4.174 4.320 -0.184 0.000 0.209 70 A C 0.779 178.441 177.584 0.130 0.000 1.161 70 A CA 0.233 52.340 52.037 0.117 0.000 0.782 70 A CB 0.201 19.245 19.000 0.074 0.000 0.816 70 A HN -0.038 nan 8.150 nan 0.000 0.477 71 D N 1.842 122.329 120.400 0.146 0.000 2.295 71 D HA 0.307 4.837 4.640 -0.184 0.000 0.248 71 D C 0.573 176.987 176.300 0.190 0.000 1.154 71 D CA -0.016 54.060 54.000 0.127 0.000 0.857 71 D CB 0.865 41.711 40.800 0.077 0.000 1.117 71 D HN 0.517 nan 8.370 nan 0.000 0.468 72 M N 0.272 119.960 119.600 0.145 0.000 2.252 72 M HA 0.276 4.645 4.480 -0.184 0.000 0.321 72 M C 0.703 177.115 176.300 0.188 0.000 1.070 72 M CA -0.239 55.157 55.300 0.161 0.000 1.143 72 M CB 0.176 32.866 32.600 0.150 0.000 1.498 72 M HN 0.139 nan 8.290 nan 0.000 0.445 73 G N 1.912 110.840 108.800 0.213 0.000 2.667 73 G HA2 0.378 4.227 3.960 -0.184 0.000 0.250 73 G HA3 0.378 4.227 3.960 -0.184 0.000 0.250 73 G C -0.590 174.365 174.900 0.092 0.000 1.212 73 G CA -0.494 44.702 45.100 0.160 0.000 0.874 73 G HN 1.123 nan 8.290 nan 0.000 0.561 74 N N -2.858 115.834 118.700 -0.013 0.000 2.934 74 N HA 0.279 4.908 4.740 -0.184 0.000 0.253 74 N C 0.551 176.040 175.510 -0.034 0.000 1.466 74 N CA -0.194 52.761 53.050 -0.159 0.000 0.858 74 N CB 1.007 39.516 38.487 0.036 0.000 1.459 74 N HN 0.170 nan 8.380 nan 0.000 0.532 75 S N -0.768 114.973 115.700 0.068 0.000 2.368 75 S HA -0.142 4.217 4.470 -0.184 0.000 0.224 75 S C 1.221 175.799 174.600 -0.036 0.000 1.029 75 S CA 1.321 59.724 58.200 0.338 0.000 0.988 75 S CB -0.521 63.011 63.200 0.555 0.000 0.838 75 S HN 0.668 nan 8.310 nan 0.000 0.462 76 E N 0.623 120.508 120.200 -0.525 0.000 2.017 76 E HA -0.156 4.084 4.350 -0.184 0.000 0.193 76 E C 2.148 178.387 176.600 -0.602 0.000 0.997 76 E CA 1.909 57.568 56.400 -1.234 0.000 0.804 76 E CB -0.167 28.828 29.700 -1.175 0.000 0.757 76 E HN 0.455 nan 8.360 nan 0.000 0.448 77 V N -1.215 118.499 119.914 -0.334 0.000 2.490 77 V HA -0.046 3.964 4.120 -0.184 0.000 0.250 77 V C 2.168 178.177 176.094 -0.141 0.000 1.061 77 V CA 1.956 64.131 62.300 -0.208 0.000 1.064 77 V CB -1.173 30.568 31.823 -0.137 0.000 0.670 77 V HN 0.336 nan 8.190 nan 0.000 0.461 78 G N -0.728 108.032 108.800 -0.067 0.000 2.394 78 G HA2 -0.168 3.682 3.960 -0.184 0.000 0.214 78 G HA3 -0.168 3.682 3.960 -0.184 0.000 0.214 78 G C 1.295 176.146 174.900 -0.082 0.000 1.176 78 G CA 1.009 46.089 45.100 -0.033 0.000 0.786 78 G HN 0.644 nan 8.290 nan 0.000 0.533 79 H N 0.137 119.188 119.070 -0.032 0.000 2.395 79 H HA 0.060 4.506 4.556 -0.183 0.000 0.299 79 H C 2.585 177.800 175.328 -0.188 0.000 1.070 79 H CA 1.355 57.422 56.048 0.032 0.000 1.356 79 H CB -0.093 29.830 29.762 0.268 0.000 1.401 79 H HN 0.376 nan 8.280 nan 0.000 0.524 80 N N -0.058 118.578 118.700 -0.106 0.000 2.043 80 N HA -0.211 4.418 4.740 -0.184 0.000 0.193 80 N C 2.063 177.413 175.510 -0.267 0.000 1.037 80 N CA 0.878 53.811 53.050 -0.195 0.000 0.851 80 N CB -0.117 38.246 38.487 -0.208 0.000 1.027 80 N HN 0.340 nan 8.380 nan 0.000 0.422 81 A N 1.437 124.113 122.820 -0.239 0.000 1.877 81 A HA -0.107 4.103 4.320 -0.184 0.000 0.216 81 A C 2.200 179.590 177.584 -0.323 0.000 1.186 81 A CA 1.094 52.981 52.037 -0.250 0.000 0.620 81 A CB -0.863 18.028 19.000 -0.182 0.000 0.822 81 A HN 0.185 nan 8.150 nan 0.000 0.443 82 L N -0.720 120.286 121.223 -0.362 0.000 2.079 82 L HA -0.169 4.060 4.340 -0.184 0.000 0.210 82 L C 2.741 179.134 176.870 -0.794 0.000 1.081 82 L CA 1.201 55.774 54.840 -0.445 0.000 0.752 82 L CB -0.681 41.131 42.059 -0.411 0.000 0.896 82 L HN 0.519 nan 8.230 nan 0.000 0.433 83 G N -1.173 106.917 108.800 -1.184 0.000 2.464 83 G HA2 -0.041 3.809 3.960 -0.184 0.000 0.217 83 G HA3 -0.041 3.809 3.960 -0.184 0.000 0.217 83 G C 1.569 176.183 174.900 -0.475 0.000 1.138 83 G CA 0.700 45.054 45.100 -1.243 0.000 0.793 83 G HN 0.465 nan 8.290 nan 0.000 0.539 84 A N -0.591 121.978 122.820 -0.418 0.000 2.085 84 A HA 0.485 4.694 4.320 -0.184 0.000 0.208 84 A C 2.141 179.303 177.584 -0.705 0.000 1.191 84 A CA 1.304 53.121 52.037 -0.367 0.000 0.799 84 A CB -0.263 18.569 19.000 -0.281 0.000 0.877 84 A HN 1.443 nan 8.150 nan 0.000 0.473 85 G N -0.836 107.554 108.800 -0.683 0.000 2.166 85 G HA2 -0.286 3.563 3.960 -0.184 0.000 0.260 85 G HA3 -0.286 3.563 3.960 -0.184 0.000 0.260 85 G C 0.263 174.771 174.900 -0.653 0.000 0.986 85 G CA 0.925 45.507 45.100 -0.863 0.000 0.683 85 G HN 0.708 nan 8.290 nan 0.000 0.527 86 R N -1.809 118.418 120.500 -0.456 0.000 2.739 86 R HA 0.595 4.825 4.340 -0.184 0.000 0.271 86 R C -0.780 175.396 176.300 -0.207 0.000 1.010 86 R CA -0.847 55.087 56.100 -0.276 0.000 0.897 86 R CB 2.185 32.350 30.300 -0.225 0.000 1.236 86 R HN 0.124 nan 8.270 nan 0.000 0.466 87 V N 1.878 121.701 119.914 -0.152 0.000 2.333 87 V HA 0.608 4.617 4.120 -0.184 0.000 0.274 87 V C -0.113 175.914 176.094 -0.112 0.000 1.028 87 V CA -0.642 61.580 62.300 -0.131 0.000 0.851 87 V CB 1.067 32.822 31.823 -0.113 0.000 1.000 87 V HN 0.869 nan 8.190 nan 0.000 0.456 88 A N 5.338 128.089 122.820 -0.115 0.000 2.325 88 A HA 0.782 4.991 4.320 -0.184 0.000 0.333 88 A C -0.258 177.266 177.584 -0.100 0.000 1.155 88 A CA -0.752 51.226 52.037 -0.098 0.000 0.814 88 A CB 0.728 19.670 19.000 -0.096 0.000 1.206 88 A HN 0.820 nan 8.150 nan 0.000 0.482 89 L N 2.511 123.680 121.223 -0.090 0.000 2.559 89 L HA 0.006 4.235 4.340 -0.184 0.000 0.274 89 L C 0.667 177.470 176.870 -0.111 0.000 1.205 89 L CA 0.114 54.896 54.840 -0.098 0.000 0.907 89 L CB 0.161 42.166 42.059 -0.090 0.000 1.153 89 L HN 0.723 nan 8.230 nan 0.000 0.490 90 Q N 1.872 121.595 119.800 -0.128 0.000 2.166 90 Q HA 0.223 4.452 4.340 -0.184 0.000 0.226 90 Q C 1.171 177.060 176.000 -0.186 0.000 0.989 90 Q CA 0.177 55.896 55.803 -0.141 0.000 0.966 90 Q CB 1.041 29.697 28.738 -0.137 0.000 1.173 90 Q HN 0.770 nan 8.270 nan 0.000 0.509 91 G N 0.696 109.384 108.800 -0.186 0.000 2.553 91 G HA2 -0.340 3.510 3.960 -0.184 0.000 0.218 91 G HA3 -0.340 3.510 3.960 -0.184 0.000 0.218 91 G C 1.293 175.771 174.900 -0.703 0.000 1.195 91 G CA 1.631 46.558 45.100 -0.287 0.000 0.779 91 G HN 0.650 nan 8.290 nan 0.000 0.577 92 A N 0.471 122.756 122.820 -0.892 0.000 1.883 92 A HA -0.052 4.158 4.320 -0.184 0.000 0.217 92 A C 2.743 180.030 177.584 -0.496 0.000 1.186 92 A CA 2.544 53.980 52.037 -1.003 0.000 0.624 92 A CB -0.746 17.983 19.000 -0.452 0.000 0.822 92 A HN 0.367 nan 8.150 nan 0.000 0.444 93 S N -0.126 115.388 115.700 -0.310 0.000 2.368 93 S HA -0.085 4.275 4.470 -0.184 0.000 0.225 93 S C 1.835 176.320 174.600 -0.191 0.000 1.030 93 S CA 1.470 59.551 58.200 -0.200 0.000 0.999 93 S CB -0.481 62.631 63.200 -0.147 0.000 0.844 93 S HN 0.499 nan 8.310 nan 0.000 0.459 94 L N 1.080 122.179 121.223 -0.208 0.000 2.046 94 L HA -0.085 4.144 4.340 -0.184 0.000 0.208 94 L C 2.362 179.129 176.870 -0.171 0.000 1.077 94 L CA 0.849 55.591 54.840 -0.163 0.000 0.747 94 L CB -0.757 41.219 42.059 -0.138 0.000 0.896 94 L HN 0.196 nan 8.230 nan 0.000 0.432 95 V N -0.285 119.484 119.914 -0.242 0.000 2.295 95 V HA -0.288 3.721 4.120 -0.184 0.000 0.246 95 V C 2.162 178.157 176.094 -0.165 0.000 1.049 95 V CA 1.896 64.076 62.300 -0.201 0.000 1.024 95 V CB -0.552 31.130 31.823 -0.235 0.000 0.648 95 V HN 0.418 nan 8.190 nan 0.000 0.447 96 D N 0.019 120.313 120.400 -0.176 0.000 2.116 96 D HA -0.228 4.301 4.640 -0.184 0.000 0.193 96 D C 1.936 178.178 176.300 -0.097 0.000 0.998 96 D CA 1.988 55.918 54.000 -0.116 0.000 0.836 96 D CB -0.413 40.323 40.800 -0.107 0.000 0.951 96 D HN 0.598 nan 8.370 nan 0.000 0.449 97 D N -0.062 120.275 120.400 -0.105 0.000 2.104 97 D HA -0.121 4.409 4.640 -0.184 0.000 0.194 97 D C 1.933 178.176 176.300 -0.095 0.000 0.994 97 D CA 1.781 55.729 54.000 -0.087 0.000 0.830 97 D CB -0.018 40.732 40.800 -0.083 0.000 0.959 97 D HN 0.126 nan 8.370 nan 0.000 0.452 98 A N -0.099 122.649 122.820 -0.120 0.000 1.972 98 A HA -0.108 4.101 4.320 -0.184 0.000 0.219 98 A C 2.309 179.769 177.584 -0.207 0.000 1.169 98 A CA 1.041 52.985 52.037 -0.155 0.000 0.635 98 A CB -0.684 18.218 19.000 -0.163 0.000 0.810 98 A HN 0.400 nan 8.150 nan 0.000 0.446 99 I N -0.839 119.627 120.570 -0.175 0.000 2.286 99 I HA -0.210 3.850 4.170 -0.184 0.000 0.245 99 I C 2.421 178.503 176.117 -0.057 0.000 1.104 99 I CA 1.300 62.511 61.300 -0.149 0.000 1.397 99 I CB -0.227 37.722 38.000 -0.085 0.000 1.072 99 I HN 0.259 nan 8.210 nan 0.000 0.417 100 K N 0.664 121.037 120.400 -0.045 0.000 2.057 100 K HA -0.133 4.076 4.320 -0.184 0.000 0.206 100 K C 2.238 178.831 176.600 -0.013 0.000 1.050 100 K CA 1.843 58.121 56.287 -0.014 0.000 0.935 100 K CB -0.214 32.275 32.500 -0.020 0.000 0.715 100 K HN 0.359 nan 8.250 nan 0.000 0.439 101 S N -0.521 115.156 115.700 -0.038 0.000 2.461 101 S HA 0.018 4.377 4.470 -0.184 0.000 0.228 101 S C 1.626 176.212 174.600 -0.023 0.000 1.005 101 S CA 0.797 58.978 58.200 -0.031 0.000 0.942 101 S CB 0.006 63.179 63.200 -0.045 0.000 0.776 101 S HN 0.471 nan 8.310 nan 0.000 0.514 102 G N 1.187 109.961 108.800 -0.044 0.000 2.179 102 G HA2 -0.320 3.529 3.960 -0.184 0.000 0.260 102 G HA3 -0.320 3.529 3.960 -0.184 0.000 0.260 102 G C 0.597 175.428 174.900 -0.114 0.000 0.977 102 G CA 0.502 45.591 45.100 -0.018 0.000 0.641 102 G HN 0.581 nan 8.290 nan 0.000 0.533 103 E N -0.307 119.812 120.200 -0.135 0.000 2.204 103 E HA -0.002 4.237 4.350 -0.184 0.000 0.195 103 E C 2.360 178.831 176.600 -0.215 0.000 0.990 103 E CA 0.852 57.174 56.400 -0.130 0.000 0.821 103 E CB -0.006 29.639 29.700 -0.091 0.000 0.750 103 E HN 0.682 nan 8.360 nan 0.000 0.477 104 I N 0.489 120.828 120.570 -0.384 0.000 2.248 104 I HA -0.329 3.730 4.170 -0.184 0.000 0.248 104 I C 1.353 177.111 176.117 -0.599 0.000 1.107 104 I CA 1.433 62.418 61.300 -0.525 0.000 1.373 104 I CB 0.056 37.620 38.000 -0.728 0.000 1.055 104 I HN 0.137 nan 8.210 nan 0.000 0.418 105 Y N -0.007 120.059 120.300 -0.389 0.000 2.544 105 Y HA -0.035 4.405 4.550 -0.185 0.000 0.286 105 Y C 2.492 178.311 175.900 -0.135 0.000 1.141 105 Y CA 0.974 58.732 58.100 -0.570 0.000 1.299 105 Y CB -0.688 37.264 38.460 -0.847 0.000 1.030 105 Y HN 0.273 nan 8.280 nan 0.000 0.543 106 T N -3.315 111.240 114.554 0.002 0.000 3.069 106 T HA 0.330 4.570 4.350 -0.184 0.000 0.252 106 T C 1.118 175.835 174.700 0.029 0.000 1.053 106 T CA 0.144 62.267 62.100 0.039 0.000 0.964 106 T CB -0.253 68.624 68.868 0.015 0.000 1.005 106 T HN 0.163 nan 8.240 nan 0.000 0.532 107 G N 0.823 109.630 108.800 0.011 0.000 2.539 107 G HA2 0.334 4.184 3.960 -0.184 0.000 0.258 107 G HA3 0.334 4.184 3.960 -0.184 0.000 0.258 107 G C 0.431 175.343 174.900 0.019 0.000 1.202 107 G CA -0.554 44.541 45.100 -0.008 0.000 0.851 107 G HN 0.361 nan 8.290 nan 0.000 0.556 108 E N 0.714 120.890 120.200 -0.039 0.000 2.118 108 E HA -0.131 4.108 4.350 -0.184 0.000 0.195 108 E C 2.602 179.189 176.600 -0.021 0.000 0.992 108 E CA 1.175 57.550 56.400 -0.042 0.000 0.804 108 E CB -0.110 29.523 29.700 -0.113 0.000 0.741 108 E HN 0.592 nan 8.360 nan 0.000 0.458 109 G N 0.619 109.363 108.800 -0.094 0.000 2.514 109 G HA2 -0.340 3.509 3.960 -0.184 0.000 0.217 109 G HA3 -0.340 3.509 3.960 -0.184 0.000 0.217 109 G C 1.420 176.401 174.900 0.135 0.000 1.198 109 G CA 1.167 46.239 45.100 -0.047 0.000 0.780 109 G HN 0.317 nan 8.290 nan 0.000 0.565 110 Y N 1.557 121.885 120.300 0.046 0.000 2.242 110 Y HA -0.020 4.420 4.550 -0.184 0.000 0.291 110 Y C 3.079 179.064 175.900 0.142 0.000 1.137 110 Y CA 1.705 59.885 58.100 0.133 0.000 1.181 110 Y CB -0.077 38.465 38.460 0.136 0.000 0.989 110 Y HN 0.059 nan 8.280 nan 0.000 0.527 111 R N -1.182 119.410 120.500 0.153 0.000 2.091 111 R HA -0.245 3.984 4.340 -0.184 0.000 0.238 111 R C 2.085 178.386 176.300 0.003 0.000 1.136 111 R CA 1.768 57.902 56.100 0.057 0.000 0.959 111 R CB -1.018 29.329 30.300 0.079 0.000 0.856 111 R HN 0.462 nan 8.270 nan 0.000 0.437 112 Y N 1.939 122.193 120.300 -0.078 0.000 2.053 112 Y HA -0.259 4.179 4.550 -0.186 0.000 0.277 112 Y C 2.061 177.883 175.900 -0.130 0.000 1.159 112 Y CA 1.638 59.685 58.100 -0.088 0.000 1.125 112 Y CB -0.523 37.896 38.460 -0.068 0.000 0.969 112 Y HN -0.062 nan 8.280 nan 0.000 0.492 113 L N -0.730 120.378 121.223 -0.192 0.000 2.012 113 L HA -0.303 3.926 4.340 -0.184 0.000 0.210 113 L C 2.739 179.275 176.870 -0.557 0.000 1.073 113 L CA 1.887 56.571 54.840 -0.260 0.000 0.748 113 L CB -1.076 40.998 42.059 0.024 0.000 0.891 113 L HN 0.429 nan 8.230 nan 0.000 0.431 114 H N 0.525 119.027 119.070 -0.946 0.000 2.390 114 H HA -0.173 4.272 4.556 -0.184 0.000 0.298 114 H C 2.014 176.806 175.328 -0.894 0.000 1.106 114 H CA 1.681 56.821 56.048 -1.513 0.000 1.297 114 H CB 0.021 29.220 29.762 -0.939 0.000 1.375 114 H HN 0.364 nan 8.280 nan 0.000 0.509 115 G N -0.246 108.247 108.800 -0.511 0.000 2.485 115 G HA2 -0.230 3.620 3.960 -0.184 0.000 0.221 115 G HA3 -0.230 3.620 3.960 -0.184 0.000 0.221 115 G C 1.790 176.448 174.900 -0.403 0.000 1.115 115 G CA 1.037 45.912 45.100 -0.374 0.000 0.751 115 G HN 0.597 nan 8.290 nan 0.000 0.567 116 A N 0.970 123.518 122.820 -0.454 0.000 1.881 116 A HA 0.326 4.535 4.320 -0.184 0.000 0.210 116 A C 2.126 179.559 177.584 -0.251 0.000 1.239 116 A CA 1.148 53.005 52.037 -0.300 0.000 0.629 116 A CB -0.530 18.329 19.000 -0.234 0.000 0.906 116 A HN 0.631 nan 8.150 nan 0.000 0.460 117 F N 1.410 121.216 119.950 -0.239 0.000 2.451 117 F HA -0.029 4.387 4.527 -0.185 0.000 0.299 117 F C 1.917 177.584 175.800 -0.222 0.000 1.101 117 F CA 1.279 59.162 58.000 -0.195 0.000 1.436 117 F CB -0.526 38.383 39.000 -0.152 0.000 1.074 117 F HN 0.197 nan 8.300 nan 0.000 0.553 118 S N -0.551 114.857 115.700 -0.487 0.000 2.561 118 S HA 0.081 4.441 4.470 -0.184 0.000 0.225 118 S C 0.566 175.043 174.600 -0.205 0.000 0.977 118 S CA -0.361 57.609 58.200 -0.382 0.000 0.926 118 S CB -0.556 62.123 63.200 -0.868 0.000 0.769 118 S HN 0.384 nan 8.310 nan 0.000 0.533 119 K N 2.265 122.559 120.400 -0.177 0.000 2.249 119 K HA 0.207 4.416 4.320 -0.184 0.000 0.280 119 K C 0.081 176.649 176.600 -0.053 0.000 1.033 119 K CA -0.327 55.896 56.287 -0.107 0.000 0.946 119 K CB 0.766 33.202 32.500 -0.106 0.000 1.005 119 K HN 0.343 nan 8.250 nan 0.000 0.469 120 E N 0.797 120.974 120.200 -0.039 0.000 2.452 120 E HA -0.096 4.143 4.350 -0.184 0.000 0.261 120 E C 0.709 177.300 176.600 -0.015 0.000 0.987 120 E CA 1.072 57.459 56.400 -0.021 0.000 0.926 120 E CB 0.287 29.977 29.700 -0.017 0.000 0.934 120 E HN 0.828 nan 8.360 nan 0.000 0.452 121 G N 3.124 111.919 108.800 -0.008 0.000 2.225 121 G HA2 -0.306 3.544 3.960 -0.184 0.000 0.254 121 G HA3 -0.306 3.544 3.960 -0.184 0.000 0.254 121 G C 0.355 175.257 174.900 0.003 0.000 0.988 121 G CA 0.437 45.535 45.100 -0.002 0.000 0.625 121 G HN 0.635 nan 8.290 nan 0.000 0.527 122 S N 0.564 116.266 115.700 0.003 0.000 2.565 122 S HA 0.625 4.985 4.470 -0.184 0.000 0.276 122 S C 0.386 174.994 174.600 0.014 0.000 1.326 122 S CA 0.866 59.076 58.200 0.017 0.000 1.045 122 S CB 0.887 64.094 63.200 0.011 0.000 0.918 122 S HN 0.482 nan 8.310 nan 0.000 0.505 123 T N 4.638 119.197 114.554 0.009 0.000 2.823 123 T HA 0.419 4.658 4.350 -0.184 0.000 0.279 123 T C -0.763 173.890 174.700 -0.080 0.000 0.998 123 T CA -0.469 61.575 62.100 -0.094 0.000 0.994 123 T CB 1.137 69.876 68.868 -0.214 0.000 0.960 123 T HN 0.539 nan 8.240 nan 0.000 0.448 124 L N 4.976 126.100 121.223 -0.165 0.000 2.260 124 L HA 0.361 4.591 4.340 -0.184 0.000 0.289 124 L C -0.366 176.373 176.870 -0.219 0.000 1.057 124 L CA -0.115 54.626 54.840 -0.164 0.000 0.811 124 L CB -0.010 41.806 42.059 -0.405 0.000 1.184 124 L HN 0.625 nan 8.230 nan 0.000 0.429 125 H N 5.894 124.953 119.070 -0.020 0.000 2.473 125 H HA 0.434 4.881 4.556 -0.181 0.000 0.327 125 H C -0.981 174.355 175.328 0.014 0.000 1.105 125 H CA -0.540 55.537 56.048 0.048 0.000 1.280 125 H CB 1.725 31.542 29.762 0.092 0.000 1.450 125 H HN 0.466 nan 8.280 nan 0.000 0.492 126 L N 4.811 126.137 121.223 0.171 0.000 2.325 126 L HA 0.398 4.627 4.340 -0.184 0.000 0.281 126 L C -0.136 176.822 176.870 0.146 0.000 1.004 126 L CA -0.055 54.840 54.840 0.093 0.000 0.823 126 L CB 1.373 43.456 42.059 0.040 0.000 1.236 126 L HN 0.434 nan 8.230 nan 0.000 0.415 127 I N 2.458 123.071 120.570 0.072 0.000 2.466 127 I HA 0.917 4.976 4.170 -0.184 0.000 0.289 127 I C 0.445 176.566 176.117 0.007 0.000 1.026 127 I CA -0.415 60.921 61.300 0.061 0.000 1.078 127 I CB 1.857 39.873 38.000 0.027 0.000 1.249 127 I HN 0.708 nan 8.210 nan 0.000 0.429 128 G N 4.567 113.349 108.800 -0.031 0.000 2.333 128 G HA2 0.274 4.123 3.960 -0.184 0.000 0.288 128 G HA3 0.274 4.123 3.960 -0.184 0.000 0.288 128 G C -2.099 172.718 174.900 -0.139 0.000 1.286 128 G CA -1.001 44.050 45.100 -0.081 0.000 0.865 128 G HN 0.377 nan 8.290 nan 0.000 0.506 129 L N 0.523 121.640 121.223 -0.175 0.000 2.369 129 L HA 0.642 4.871 4.340 -0.184 0.000 0.279 129 L C 0.067 176.793 176.870 -0.240 0.000 1.108 129 L CA -0.523 54.188 54.840 -0.215 0.000 0.852 129 L CB 0.782 42.700 42.059 -0.235 0.000 1.169 129 L HN 0.545 nan 8.230 nan 0.000 0.452 130 L N 6.420 127.481 121.223 -0.270 0.000 2.352 130 L HA 0.557 4.787 4.340 -0.184 0.000 0.272 130 L C -0.165 176.390 176.870 -0.526 0.000 1.109 130 L CA 0.574 55.231 54.840 -0.306 0.000 0.952 130 L CB -0.225 41.693 42.059 -0.234 0.000 1.314 130 L HN 0.872 nan 8.230 nan 0.000 0.427 131 S N 1.003 116.269 115.700 -0.725 0.000 2.703 131 S HA 0.449 4.809 4.470 -0.184 0.000 0.273 131 S C -0.454 173.688 174.600 -0.763 0.000 1.178 131 S CA -0.177 57.164 58.200 -1.431 0.000 0.838 131 S CB 0.991 63.685 63.200 -0.844 0.000 1.178 131 S HN 0.427 nan 8.310 nan 0.000 0.494 132 D N -0.426 119.691 120.400 -0.472 0.000 2.427 132 D HA 0.277 4.807 4.640 -0.184 0.000 0.224 132 D C 1.399 177.702 176.300 0.004 0.000 1.157 132 D CA 0.206 54.176 54.000 -0.050 0.000 0.828 132 D CB -0.400 40.518 40.800 0.196 0.000 0.974 132 D HN 0.681 nan 8.370 nan 0.000 0.498 133 G N 0.836 109.603 108.800 -0.055 0.000 2.418 133 G HA2 0.040 3.890 3.960 -0.184 0.000 0.217 133 G HA3 0.040 3.890 3.960 -0.184 0.000 0.217 133 G C 1.490 176.406 174.900 0.025 0.000 1.158 133 G CA 0.642 45.741 45.100 -0.002 0.000 0.771 133 G HN 0.827 nan 8.290 nan 0.000 0.545 134 G N -1.252 107.568 108.800 0.033 0.000 2.168 134 G HA2 -0.306 3.544 3.960 -0.184 0.000 0.263 134 G HA3 -0.306 3.544 3.960 -0.184 0.000 0.263 134 G C 1.136 176.143 174.900 0.178 0.000 0.977 134 G CA 0.832 46.014 45.100 0.136 0.000 0.659 134 G HN 0.702 nan 8.290 nan 0.000 0.533 135 V N -0.453 119.484 119.914 0.038 0.000 2.346 135 V HA -0.007 4.002 4.120 -0.184 0.000 0.244 135 V C 2.146 178.049 176.094 -0.318 0.000 1.037 135 V CA 2.132 64.394 62.300 -0.063 0.000 1.029 135 V CB -0.364 31.406 31.823 -0.088 0.000 0.663 135 V HN 0.582 nan 8.190 nan 0.000 0.454 136 H N -0.642 118.201 119.070 -0.378 0.000 2.729 136 H HA 0.338 4.783 4.556 -0.184 0.000 0.263 136 H C 0.904 175.503 175.328 -1.216 0.000 0.961 136 H CA 0.946 56.591 56.048 -0.672 0.000 1.217 136 H CB 1.206 30.738 29.762 -0.383 0.000 1.447 136 H HN 0.601 nan 8.280 nan 0.000 0.496 137 S N -0.160 115.108 115.700 -0.719 0.000 2.661 137 S HA 0.574 4.933 4.470 -0.184 0.000 0.268 137 S C -1.061 173.532 174.600 -0.012 0.000 1.162 137 S CA -1.093 56.873 58.200 -0.389 0.000 0.817 137 S CB 3.299 66.351 63.200 -0.247 0.000 1.141 137 S HN 0.218 nan 8.310 nan 0.000 0.477 138 R N 0.086 120.612 120.500 0.042 0.000 2.566 138 R HA 0.315 4.544 4.340 -0.184 0.000 0.271 138 R C 0.069 176.265 176.300 -0.173 0.000 1.071 138 R CA -0.270 55.807 56.100 -0.038 0.000 0.915 138 R CB 1.364 31.693 30.300 0.050 0.000 1.228 138 R HN 0.921 nan 8.270 nan 0.000 0.449 139 D N 2.866 123.086 120.400 -0.299 0.000 2.149 139 D HA -0.285 4.244 4.640 -0.184 0.000 0.194 139 D C 1.017 176.857 176.300 -0.766 0.000 1.001 139 D CA 2.047 55.680 54.000 -0.611 0.000 0.849 139 D CB -0.278 40.236 40.800 -0.475 0.000 0.939 139 D HN 0.670 nan 8.370 nan 0.000 0.449 140 N N 0.915 119.435 118.700 -0.299 0.000 2.223 140 N HA -0.225 4.405 4.740 -0.184 0.000 0.185 140 N C 1.691 177.168 175.510 -0.056 0.000 1.016 140 N CA 1.325 54.316 53.050 -0.100 0.000 0.863 140 N CB -0.720 37.789 38.487 0.038 0.000 0.983 140 N HN 0.461 nan 8.380 nan 0.000 0.429 141 Q N 0.280 120.038 119.800 -0.071 0.000 2.046 141 Q HA 0.075 4.304 4.340 -0.184 0.000 0.200 141 Q C 2.291 178.290 176.000 -0.002 0.000 0.975 141 Q CA 1.264 57.061 55.803 -0.009 0.000 0.836 141 Q CB -0.106 28.650 28.738 0.029 0.000 0.896 141 Q HN 0.406 nan 8.270 nan 0.000 0.428 142 I N -0.010 120.502 120.570 -0.095 0.000 2.163 142 I HA -0.307 3.753 4.170 -0.184 0.000 0.243 142 I C 1.969 178.148 176.117 0.102 0.000 1.085 142 I CA 1.233 62.504 61.300 -0.049 0.000 1.347 142 I CB -0.370 37.531 38.000 -0.166 0.000 1.044 142 I HN 0.195 nan 8.210 nan 0.000 0.408 143 Y N 0.685 121.019 120.300 0.056 0.000 2.181 143 Y HA -0.175 4.264 4.550 -0.184 0.000 0.288 143 Y C 2.958 178.899 175.900 0.068 0.000 1.146 143 Y CA 0.701 58.834 58.100 0.054 0.000 1.164 143 Y CB -1.387 37.107 38.460 0.057 0.000 0.982 143 Y HN 0.100 nan 8.280 nan 0.000 0.515 144 S N 0.195 116.039 115.700 0.240 0.000 2.370 144 S HA -0.167 4.193 4.470 -0.184 0.000 0.226 144 S C 2.153 176.895 174.600 0.236 0.000 1.033 144 S CA 1.452 59.774 58.200 0.204 0.000 1.011 144 S CB -0.572 62.730 63.200 0.171 0.000 0.852 144 S HN 0.368 nan 8.310 nan 0.000 0.457 145 I N 0.977 121.686 120.570 0.232 0.000 2.315 145 I HA -0.156 3.904 4.170 -0.184 0.000 0.248 145 I C 1.951 178.189 176.117 0.202 0.000 1.117 145 I CA 1.000 62.469 61.300 0.283 0.000 1.404 145 I CB -0.311 37.828 38.000 0.232 0.000 1.071 145 I HN 0.250 nan 8.210 nan 0.000 0.419 146 I N 0.573 121.229 120.570 0.143 0.000 2.179 146 I HA -0.290 3.770 4.170 -0.184 0.000 0.242 146 I C 2.426 178.570 176.117 0.045 0.000 1.088 146 I CA 1.589 62.931 61.300 0.070 0.000 1.357 146 I CB -0.333 37.715 38.000 0.080 0.000 1.051 146 I HN 0.209 nan 8.210 nan 0.000 0.409 147 E N -0.356 119.886 120.200 0.071 0.000 2.077 147 E HA -0.264 3.976 4.350 -0.184 0.000 0.193 147 E C 2.210 178.796 176.600 -0.023 0.000 0.989 147 E CA 1.075 57.489 56.400 0.023 0.000 0.800 147 E CB -0.159 29.566 29.700 0.042 0.000 0.746 147 E HN 0.468 nan 8.360 nan 0.000 0.452 148 H N 0.014 119.025 119.070 -0.097 0.000 2.357 148 H HA -0.015 4.431 4.556 -0.185 0.000 0.301 148 H C 2.003 177.249 175.328 -0.136 0.000 1.082 148 H CA 1.512 57.396 56.048 -0.273 0.000 1.342 148 H CB 0.085 29.376 29.762 -0.784 0.000 1.389 148 H HN 0.193 nan 8.280 nan 0.000 0.511 149 A N 0.389 123.281 122.820 0.120 0.000 1.908 149 A HA -0.128 4.081 4.320 -0.184 0.000 0.218 149 A C 2.859 180.480 177.584 0.062 0.000 1.181 149 A CA 1.634 53.758 52.037 0.145 0.000 0.627 149 A CB -0.932 17.961 19.000 -0.177 0.000 0.818 149 A HN 0.276 nan 8.150 nan 0.000 0.445 150 V N 0.037 119.938 119.914 -0.022 0.000 2.287 150 V HA -0.321 3.688 4.120 -0.184 0.000 0.248 150 V C 2.468 178.549 176.094 -0.022 0.000 1.053 150 V CA 2.512 64.796 62.300 -0.026 0.000 1.027 150 V CB -0.716 31.081 31.823 -0.044 0.000 0.646 150 V HN 0.570 nan 8.190 nan 0.000 0.447 151 K N -0.122 120.218 120.400 -0.099 0.000 2.103 151 K HA -0.165 4.044 4.320 -0.184 0.000 0.207 151 K C 1.286 177.850 176.600 -0.060 0.000 1.048 151 K CA 1.550 57.747 56.287 -0.149 0.000 0.930 151 K CB -0.189 32.099 32.500 -0.353 0.000 0.716 151 K HN 0.475 nan 8.250 nan 0.000 0.444 152 D N -0.531 119.899 120.400 0.049 0.000 2.370 152 D HA 0.080 4.609 4.640 -0.184 0.000 0.230 152 D C 0.550 177.093 176.300 0.406 0.000 1.143 152 D CA 0.490 54.639 54.000 0.247 0.000 0.834 152 D CB 0.646 41.712 40.800 0.444 0.000 0.944 152 D HN 0.405 nan 8.370 nan 0.000 0.504 153 G N 0.726 109.670 108.800 0.240 0.000 2.132 153 G HA2 -0.218 3.632 3.960 -0.184 0.000 0.234 153 G HA3 -0.218 3.632 3.960 -0.184 0.000 0.234 153 G C 0.503 175.530 174.900 0.211 0.000 0.989 153 G CA -0.042 45.171 45.100 0.188 0.000 0.676 153 G HN 0.557 nan 8.290 nan 0.000 0.522 154 A N -0.108 122.864 122.820 0.252 0.000 2.451 154 A HA 0.651 4.860 4.320 -0.184 0.000 0.266 154 A C 1.261 178.862 177.584 0.029 0.000 1.119 154 A CA 0.508 52.624 52.037 0.131 0.000 0.786 154 A CB 0.417 19.302 19.000 -0.192 0.000 1.061 154 A HN 0.164 nan 8.150 nan 0.000 0.503 155 K N 1.096 121.509 120.400 0.021 0.000 2.360 155 K HA 0.149 4.359 4.320 -0.184 0.000 0.196 155 K C 0.410 176.990 176.600 -0.033 0.000 1.049 155 K CA 0.479 56.763 56.287 -0.006 0.000 1.049 155 K CB 0.527 33.029 32.500 0.003 0.000 0.881 155 K HN 0.747 nan 8.250 nan 0.000 0.542 156 R N 0.387 120.855 120.500 -0.054 0.000 2.522 156 R HA 0.462 4.691 4.340 -0.184 0.000 0.283 156 R C -1.470 174.743 176.300 -0.145 0.000 1.074 156 R CA -0.315 55.733 56.100 -0.086 0.000 0.925 156 R CB 1.140 31.395 30.300 -0.074 0.000 1.205 156 R HN -0.092 nan 8.270 nan 0.000 0.436 157 I N 3.686 124.162 120.570 -0.157 0.000 2.533 157 I HA 0.535 4.594 4.170 -0.184 0.000 0.290 157 I C -0.567 175.429 176.117 -0.201 0.000 1.056 157 I CA -0.989 60.193 61.300 -0.195 0.000 1.057 157 I CB 1.911 39.817 38.000 -0.156 0.000 1.240 157 I HN 0.372 nan 8.210 nan 0.000 0.423 158 R N 5.013 125.353 120.500 -0.267 0.000 2.575 158 R HA 0.649 4.879 4.340 -0.184 0.000 0.293 158 R C -1.406 174.783 176.300 -0.184 0.000 0.983 158 R CA -0.854 55.097 56.100 -0.247 0.000 0.887 158 R CB 2.432 32.544 30.300 -0.312 0.000 1.184 158 R HN 0.288 nan 8.270 nan 0.000 0.445 159 V N 3.864 123.649 119.914 -0.215 0.000 2.513 159 V HA 0.393 4.402 4.120 -0.184 0.000 0.299 159 V C -0.062 175.850 176.094 -0.303 0.000 1.035 159 V CA -0.747 61.469 62.300 -0.139 0.000 0.889 159 V CB 1.841 33.634 31.823 -0.051 0.000 0.988 159 V HN 0.598 nan 8.190 nan 0.000 0.440 160 H N 3.563 122.612 119.070 -0.034 0.000 2.685 160 H HA 0.575 5.022 4.556 -0.182 0.000 0.307 160 H C -0.096 175.147 175.328 -0.141 0.000 1.017 160 H CA -0.293 55.704 56.048 -0.086 0.000 1.237 160 H CB 1.782 31.513 29.762 -0.052 0.000 1.409 160 H HN 0.740 nan 8.280 nan 0.000 0.488 161 A N 5.559 128.286 122.820 -0.156 0.000 2.252 161 A HA 0.414 4.624 4.320 -0.184 0.000 0.309 161 A C 0.112 177.444 177.584 -0.420 0.000 1.285 161 A CA -0.659 51.195 52.037 -0.306 0.000 0.900 161 A CB 0.156 18.912 19.000 -0.407 0.000 1.157 161 A HN 0.641 nan 8.150 nan 0.000 0.536 162 L N 3.235 124.272 121.223 -0.309 0.000 2.265 162 L HA 0.340 4.569 4.340 -0.184 0.000 0.288 162 L C -0.630 176.081 176.870 -0.264 0.000 1.058 162 L CA -0.528 54.177 54.840 -0.226 0.000 0.809 162 L CB 0.286 42.256 42.059 -0.148 0.000 1.179 162 L HN 0.644 nan 8.230 nan 0.000 0.429 163 Y N 1.250 121.603 120.300 0.088 0.000 2.300 163 Y HA 0.085 4.524 4.550 -0.185 0.000 0.328 163 Y C 0.795 176.697 175.900 0.004 0.000 1.270 163 Y CA -0.101 58.069 58.100 0.117 0.000 1.352 163 Y CB 0.859 39.516 38.460 0.329 0.000 1.286 163 Y HN 0.557 nan 8.280 nan 0.000 0.536 164 D N 0.077 120.595 120.400 0.195 0.000 2.855 164 D HA 0.111 4.641 4.640 -0.184 0.000 0.257 164 D C 1.621 177.939 176.300 0.030 0.000 1.542 164 D CA 1.280 55.303 54.000 0.039 0.000 1.164 164 D CB -0.184 40.619 40.800 0.006 0.000 1.004 164 D HN 0.712 nan 8.370 nan 0.000 0.293 165 G N 1.049 109.904 108.800 0.092 0.000 2.200 165 G HA2 -0.374 3.475 3.960 -0.184 0.000 0.268 165 G HA3 -0.374 3.475 3.960 -0.184 0.000 0.268 165 G C 1.155 176.086 174.900 0.052 0.000 0.986 165 G CA 1.349 46.493 45.100 0.073 0.000 0.677 165 G HN 0.471 nan 8.290 nan 0.000 0.532 166 R N -0.961 119.549 120.500 0.018 0.000 2.243 166 R HA 0.136 4.365 4.340 -0.184 0.000 0.193 166 R C 1.101 177.419 176.300 0.031 0.000 0.933 166 R CA 0.631 56.735 56.100 0.006 0.000 1.105 166 R CB 0.281 30.501 30.300 -0.134 0.000 1.169 166 R HN 0.217 nan 8.270 nan 0.000 0.599 167 D N 0.849 121.242 120.400 -0.011 0.000 2.349 167 D HA 0.064 4.594 4.640 -0.184 0.000 0.214 167 D C 0.268 176.593 176.300 0.041 0.000 1.063 167 D CA 0.456 54.446 54.000 -0.015 0.000 0.847 167 D CB 1.056 41.832 40.800 -0.039 0.000 0.933 167 D HN 0.135 nan 8.370 nan 0.000 0.513 168 V N -3.488 116.477 119.914 0.084 0.000 3.206 168 V HA 0.596 4.605 4.120 -0.184 0.000 0.305 168 V C -3.030 173.147 176.094 0.139 0.000 1.257 168 V CA -2.620 59.765 62.300 0.142 0.000 1.057 168 V CB 1.774 33.745 31.823 0.247 0.000 1.075 168 V HN -0.369 nan 8.190 nan 0.000 0.443 169 P HA 0.207 nan 4.420 nan 0.000 0.268 169 P C -0.784 176.588 177.300 0.120 0.000 1.205 169 P CA 0.358 63.522 63.100 0.106 0.000 0.771 169 P CB 0.175 31.924 31.700 0.081 0.000 0.858 170 D N 1.760 122.216 120.400 0.093 0.000 2.472 170 D HA 0.247 4.777 4.640 -0.184 0.000 0.237 170 D C 1.485 177.850 176.300 0.108 0.000 1.141 170 D CA 2.000 56.052 54.000 0.087 0.000 0.875 170 D CB -0.041 40.793 40.800 0.057 0.000 1.192 170 D HN 0.614 nan 8.370 nan 0.000 0.450 171 G N 1.831 110.722 108.800 0.152 0.000 2.213 171 G HA2 -0.333 3.516 3.960 -0.184 0.000 0.236 171 G HA3 -0.333 3.516 3.960 -0.184 0.000 0.236 171 G C 1.166 176.225 174.900 0.265 0.000 0.991 171 G CA 0.848 46.091 45.100 0.240 0.000 0.629 171 G HN 0.871 nan 8.290 nan 0.000 0.517 172 S N 1.257 117.067 115.700 0.183 0.000 2.507 172 S HA 0.017 4.376 4.470 -0.184 0.000 0.235 172 S C 2.496 177.172 174.600 0.127 0.000 0.988 172 S CA 1.732 59.971 58.200 0.066 0.000 0.944 172 S CB -0.459 62.763 63.200 0.037 0.000 0.762 172 S HN 1.718 nan 8.310 nan 0.000 0.526 173 S N 1.603 117.495 115.700 0.320 0.000 2.407 173 S HA -0.172 4.188 4.470 -0.184 0.000 0.235 173 S C 1.397 176.042 174.600 0.076 0.000 1.036 173 S CA 1.217 59.595 58.200 0.297 0.000 1.013 173 S CB -1.139 62.024 63.200 -0.061 0.000 0.820 173 S HN 0.547 nan 8.310 nan 0.000 0.476 174 F N 1.939 121.913 119.950 0.040 0.000 2.113 174 F HA 0.100 4.517 4.527 -0.183 0.000 0.297 174 F C 2.933 178.726 175.800 -0.012 0.000 1.103 174 F CA 1.364 59.359 58.000 -0.007 0.000 1.248 174 F CB -0.419 38.559 39.000 -0.036 0.000 0.999 174 F HN 0.116 nan 8.300 nan 0.000 0.475 175 R N -0.143 120.401 120.500 0.073 0.000 2.073 175 R HA -0.185 4.045 4.340 -0.184 0.000 0.234 175 R C 2.164 178.444 176.300 -0.033 0.000 1.134 175 R CA 1.866 57.917 56.100 -0.081 0.000 0.952 175 R CB -0.514 29.613 30.300 -0.289 0.000 0.850 175 R HN 0.173 nan 8.270 nan 0.000 0.433 176 F N 0.332 120.402 119.950 0.199 0.000 2.171 176 F HA -0.108 4.309 4.527 -0.184 0.000 0.300 176 F C 2.503 178.438 175.800 0.225 0.000 1.090 176 F CA 1.444 59.578 58.000 0.223 0.000 1.293 176 F CB -0.889 38.251 39.000 0.233 0.000 1.013 176 F HN 0.032 nan 8.300 nan 0.000 0.486 177 T N -0.615 114.164 114.554 0.376 0.000 2.708 177 T HA -0.169 4.070 4.350 -0.184 0.000 0.266 177 T C 1.517 176.319 174.700 0.170 0.000 1.037 177 T CA 1.625 63.887 62.100 0.271 0.000 1.146 177 T CB -0.366 68.617 68.868 0.191 0.000 0.865 177 T HN 0.127 nan 8.240 nan 0.000 0.435 178 D N 1.168 121.650 120.400 0.136 0.000 2.104 178 D HA -0.089 4.440 4.640 -0.184 0.000 0.194 178 D C 2.249 178.587 176.300 0.063 0.000 0.994 178 D CA 1.142 55.192 54.000 0.084 0.000 0.830 178 D CB -0.231 40.611 40.800 0.069 0.000 0.959 178 D HN 0.529 nan 8.370 nan 0.000 0.452 179 E N -0.188 120.071 120.200 0.098 0.000 2.106 179 E HA -0.132 4.108 4.350 -0.184 0.000 0.192 179 E C 2.077 178.628 176.600 -0.081 0.000 0.984 179 E CA 0.211 56.639 56.400 0.047 0.000 0.806 179 E CB -0.038 29.767 29.700 0.175 0.000 0.750 179 E HN 0.108 nan 8.360 nan 0.000 0.458 180 L N 1.631 122.891 121.223 0.060 0.000 2.027 180 L HA -0.167 4.062 4.340 -0.184 0.000 0.206 180 L C 2.001 178.841 176.870 -0.051 0.000 1.074 180 L CA 1.806 56.647 54.840 0.002 0.000 0.745 180 L CB -0.288 41.902 42.059 0.220 0.000 0.898 180 L HN -0.043 nan 8.230 nan 0.000 0.433 181 E N 0.246 120.452 120.200 0.009 0.000 2.097 181 E HA -0.258 3.981 4.350 -0.184 0.000 0.196 181 E C 2.170 178.744 176.600 -0.044 0.000 1.000 181 E CA 1.489 57.886 56.400 -0.005 0.000 0.804 181 E CB -0.534 29.178 29.700 0.019 0.000 0.740 181 E HN 0.668 nan 8.360 nan 0.000 0.454 182 A N 0.958 123.740 122.820 -0.063 0.000 1.902 182 A HA -0.123 4.087 4.320 -0.184 0.000 0.217 182 A C 2.635 180.149 177.584 -0.117 0.000 1.181 182 A CA 1.350 53.341 52.037 -0.076 0.000 0.623 182 A CB -0.625 18.335 19.000 -0.067 0.000 0.818 182 A HN 0.135 nan 8.150 nan 0.000 0.443 183 V N 0.223 120.012 119.914 -0.208 0.000 2.343 183 V HA -0.261 3.748 4.120 -0.184 0.000 0.247 183 V C 2.559 178.575 176.094 -0.130 0.000 1.051 183 V CA 1.986 64.145 62.300 -0.235 0.000 1.036 183 V CB -0.744 30.784 31.823 -0.492 0.000 0.654 183 V HN 0.572 nan 8.190 nan 0.000 0.451 184 L N 0.025 121.187 121.223 -0.103 0.000 2.056 184 L HA -0.113 4.116 4.340 -0.184 0.000 0.207 184 L C 2.761 179.601 176.870 -0.051 0.000 1.078 184 L CA 1.447 56.251 54.840 -0.061 0.000 0.749 184 L CB -0.893 41.140 42.059 -0.043 0.000 0.901 184 L HN 0.347 nan 8.230 nan 0.000 0.433 185 A N 0.363 123.154 122.820 -0.049 0.000 1.940 185 A HA -0.241 3.968 4.320 -0.184 0.000 0.219 185 A C 2.339 179.900 177.584 -0.039 0.000 1.176 185 A CA 1.840 53.854 52.037 -0.038 0.000 0.631 185 A CB -0.359 18.621 19.000 -0.033 0.000 0.814 185 A HN 0.354 nan 8.150 nan 0.000 0.446 186 K N -0.367 120.005 120.400 -0.047 0.000 2.025 186 K HA -0.089 4.121 4.320 -0.184 0.000 0.207 186 K C 1.945 178.522 176.600 -0.038 0.000 1.049 186 K CA 1.561 57.823 56.287 -0.042 0.000 0.933 186 K CB -0.478 31.994 32.500 -0.047 0.000 0.714 186 K HN 0.533 nan 8.250 nan 0.000 0.438 187 V N -0.663 119.225 119.914 -0.043 0.000 2.626 187 V HA -0.146 3.863 4.120 -0.184 0.000 0.252 187 V C 1.952 178.025 176.094 -0.036 0.000 1.067 187 V CA 1.188 63.465 62.300 -0.039 0.000 1.081 187 V CB -0.613 31.185 31.823 -0.042 0.000 0.686 187 V HN 0.170 nan 8.190 nan 0.000 0.468 188 R N -0.119 120.360 120.500 -0.035 0.000 2.105 188 R HA -0.113 4.116 4.340 -0.184 0.000 0.239 188 R C 2.374 178.658 176.300 -0.026 0.000 1.135 188 R CA 1.719 57.801 56.100 -0.030 0.000 0.967 188 R CB -0.333 29.950 30.300 -0.028 0.000 0.861 188 R HN 0.506 nan 8.270 nan 0.000 0.442 189 Q N -0.012 119.773 119.800 -0.025 0.000 2.435 189 Q HA 0.014 4.243 4.340 -0.184 0.000 0.207 189 Q C 0.486 176.473 176.000 -0.022 0.000 0.956 189 Q CA 0.750 56.540 55.803 -0.022 0.000 0.917 189 Q CB 0.120 28.846 28.738 -0.021 0.000 0.997 189 Q HN 0.291 nan 8.270 nan 0.000 0.497 190 N N -0.282 118.402 118.700 -0.025 0.000 2.279 190 N HA 0.127 4.757 4.740 -0.184 0.000 0.226 190 N C 0.482 175.979 175.510 -0.023 0.000 1.126 190 N CA 0.648 53.683 53.050 -0.025 0.000 0.846 190 N CB 1.080 39.549 38.487 -0.030 0.000 1.050 190 N HN 0.299 nan 8.380 nan 0.000 0.502 191 G N 0.563 109.350 108.800 -0.021 0.000 2.143 191 G HA2 -0.270 3.579 3.960 -0.184 0.000 0.249 191 G HA3 -0.270 3.579 3.960 -0.184 0.000 0.249 191 G C 0.154 175.042 174.900 -0.020 0.000 0.981 191 G CA 0.246 45.334 45.100 -0.018 0.000 0.665 191 G HN 0.485 nan 8.290 nan 0.000 0.528 192 C N 1.135 120.419 119.300 -0.027 0.000 2.307 192 C HA 0.612 4.961 4.460 -0.184 0.000 0.340 192 C C 0.543 175.511 174.990 -0.038 0.000 1.275 192 C CA -0.785 58.213 59.018 -0.033 0.000 1.811 192 C CB 0.786 28.500 27.740 -0.042 0.000 2.372 192 C HN 0.476 nan 8.230 nan 0.000 0.531 193 D N 4.071 124.447 120.400 -0.040 0.000 2.348 193 D HA 0.450 4.980 4.640 -0.184 0.000 0.259 193 D C -0.129 176.136 176.300 -0.059 0.000 1.296 193 D CA 0.408 54.383 54.000 -0.042 0.000 0.931 193 D CB 0.551 41.328 40.800 -0.038 0.000 1.067 193 D HN 0.818 nan 8.370 nan 0.000 0.503 194 A N 2.644 125.430 122.820 -0.056 0.000 2.393 194 A HA 0.862 5.072 4.320 -0.184 0.000 0.306 194 A C -1.015 176.535 177.584 -0.057 0.000 1.050 194 A CA -0.236 51.761 52.037 -0.067 0.000 0.724 194 A CB 1.745 20.707 19.000 -0.063 0.000 1.248 194 A HN 0.724 nan 8.150 nan 0.000 0.424 195 A N 1.489 124.268 122.820 -0.069 0.000 2.608 195 A HA 0.675 4.884 4.320 -0.184 0.000 0.292 195 A C -1.008 176.532 177.584 -0.073 0.000 1.066 195 A CA -0.576 51.429 52.037 -0.052 0.000 0.676 195 A CB 0.461 19.438 19.000 -0.040 0.000 1.277 195 A HN 0.837 nan 8.150 nan 0.000 0.413 196 I N 1.682 122.227 120.570 -0.042 0.000 2.517 196 I HA 0.279 4.338 4.170 -0.184 0.000 0.285 196 I C 1.370 177.433 176.117 -0.090 0.000 1.106 196 I CA 0.335 61.600 61.300 -0.059 0.000 1.402 196 I CB 1.432 39.450 38.000 0.030 0.000 1.399 196 I HN 0.807 nan 8.210 nan 0.000 0.535 197 A N 4.923 127.599 122.820 -0.241 0.000 1.956 197 A HA 0.179 4.388 4.320 -0.184 0.000 0.212 197 A C 0.878 178.359 177.584 -0.170 0.000 1.188 197 A CA 1.006 52.901 52.037 -0.236 0.000 0.675 197 A CB 0.074 18.835 19.000 -0.398 0.000 0.845 197 A HN 0.749 nan 8.150 nan 0.000 0.455 198 S N -3.612 111.930 115.700 -0.263 0.000 2.636 198 S HA 0.677 5.036 4.470 -0.184 0.000 0.268 198 S C -0.356 173.894 174.600 -0.584 0.000 1.159 198 S CA 0.031 58.015 58.200 -0.360 0.000 0.815 198 S CB 0.864 64.014 63.200 -0.082 0.000 1.130 198 S HN 1.585 nan 8.310 nan 0.000 0.471 199 G N -1.164 106.977 108.800 -1.098 0.000 2.561 199 G HA2 0.892 4.741 3.960 -0.184 0.000 0.310 199 G HA3 0.892 4.741 3.960 -0.184 0.000 0.310 199 G C -0.290 174.427 174.900 -0.305 0.000 1.292 199 G CA -0.160 44.541 45.100 -0.665 0.000 0.811 199 G HN 2.102 nan 8.290 nan 0.000 0.482 200 G N -2.152 106.772 108.800 0.206 0.000 2.358 200 G HA2 0.589 4.438 3.960 -0.184 0.000 0.301 200 G HA3 0.589 4.438 3.960 -0.184 0.000 0.301 200 G C -0.203 174.943 174.900 0.411 0.000 1.539 200 G CA 0.331 45.650 45.100 0.366 0.000 0.893 200 G HN 1.575 nan 8.290 nan 0.000 0.636 201 G N -0.576 108.460 108.800 0.393 0.000 2.403 201 G HA2 0.483 4.333 3.960 -0.184 0.000 0.259 201 G HA3 0.483 4.333 3.960 -0.184 0.000 0.259 201 G C 1.128 176.041 174.900 0.022 0.000 1.244 201 G CA 0.213 45.439 45.100 0.209 0.000 0.849 201 G HN 1.052 nan 8.290 nan 0.000 0.532 202 R N 1.778 122.234 120.500 -0.073 0.000 2.193 202 R HA -0.028 4.201 4.340 -0.184 0.000 0.229 202 R C 1.517 177.682 176.300 -0.224 0.000 1.110 202 R CA 0.955 56.960 56.100 -0.158 0.000 0.988 202 R CB -0.120 30.061 30.300 -0.200 0.000 0.871 202 R HN 0.441 nan 8.270 nan 0.000 0.458 203 M N -0.527 118.866 119.600 -0.344 0.000 2.514 203 M HA 0.085 4.455 4.480 -0.184 0.000 0.258 203 M C 0.992 177.197 176.300 -0.159 0.000 1.119 203 M CA 0.777 55.848 55.300 -0.381 0.000 1.111 203 M CB -0.239 31.903 32.600 -0.763 0.000 1.390 203 M HN 0.176 nan 8.290 nan 0.000 0.475 204 F N -0.025 119.757 119.950 -0.280 0.000 2.694 204 F HA 0.252 4.673 4.527 -0.176 0.000 0.292 204 F C 0.168 175.928 175.800 -0.067 0.000 1.121 204 F CA -0.132 57.813 58.000 -0.091 0.000 1.352 204 F CB 0.699 39.701 39.000 0.004 0.000 1.107 204 F HN -0.313 nan 8.300 nan 0.000 0.597 205 V N 0.552 120.407 119.914 -0.098 0.000 2.525 205 V HA 0.375 4.384 4.120 -0.184 0.000 0.299 205 V C 0.556 176.572 176.094 -0.130 0.000 1.034 205 V CA -0.010 62.204 62.300 -0.145 0.000 0.863 205 V CB 1.006 32.808 31.823 -0.034 0.000 0.999 205 V HN 0.339 nan 8.190 nan 0.000 0.423 206 T N 3.006 117.473 114.554 -0.145 0.000 12.655 206 T HA -0.327 3.912 4.350 -0.184 0.000 0.417 206 T C 0.783 175.386 174.700 -0.161 0.000 1.457 206 T CA 2.369 64.401 62.100 -0.114 0.000 2.398 206 T CB -0.800 68.030 68.868 -0.062 0.000 2.819 206 T HN 0.617 nan 8.240 nan 0.000 0.750 207 M N 2.587 122.078 119.600 -0.181 0.000 3.709 207 M HA 0.244 4.614 4.480 -0.184 0.000 0.202 207 M C 0.079 176.237 176.300 -0.236 0.000 1.360 207 M CA -0.122 55.045 55.300 -0.222 0.000 1.600 207 M CB -0.149 32.293 32.600 -0.263 0.000 1.061 207 M HN 0.251 nan 8.290 nan 0.000 0.575 208 D N 1.947 122.191 120.400 -0.260 0.000 2.357 208 D HA 0.276 4.805 4.640 -0.184 0.000 0.242 208 D C -0.022 176.086 176.300 -0.320 0.000 1.153 208 D CA 0.099 53.930 54.000 -0.281 0.000 0.918 208 D CB 0.844 41.422 40.800 -0.371 0.000 1.181 208 D HN 0.455 nan 8.370 nan 0.000 0.435 209 R N 0.747 121.064 120.500 -0.306 0.000 2.808 209 R HA 0.406 4.635 4.340 -0.184 0.000 0.272 209 R C -0.727 175.413 176.300 -0.266 0.000 0.995 209 R CA -0.888 54.950 56.100 -0.436 0.000 0.917 209 R CB 0.707 30.573 30.300 -0.724 0.000 1.217 209 R HN 0.409 nan 8.270 nan 0.000 0.471 210 Y N 0.470 120.744 120.300 -0.044 0.000 4.079 210 Y HA -0.262 4.175 4.550 -0.187 0.000 0.223 210 Y C -0.398 175.527 175.900 0.041 0.000 1.155 210 Y CA 1.214 59.326 58.100 0.020 0.000 1.805 210 Y CB -2.531 35.960 38.460 0.053 0.000 1.571 210 Y HN 1.025 nan 8.280 nan 0.000 0.654 211 D N -3.345 117.134 120.400 0.132 0.000 2.945 211 D HA -0.256 4.273 4.640 -0.184 0.000 0.225 211 D C 1.390 177.785 176.300 0.160 0.000 1.158 211 D CA 1.025 55.155 54.000 0.218 0.000 0.805 211 D CB -1.124 39.903 40.800 0.379 0.000 1.098 211 D HN 0.643 nan 8.370 nan 0.000 0.426 212 A N 0.064 122.921 122.820 0.063 0.000 1.933 212 A HA -0.099 4.111 4.320 -0.184 0.000 0.218 212 A C 1.152 178.780 177.584 0.074 0.000 1.175 212 A CA 1.805 53.890 52.037 0.082 0.000 0.628 212 A CB 0.327 19.376 19.000 0.082 0.000 0.814 212 A HN 0.211 nan 8.150 nan 0.000 0.444 213 D N -3.265 117.144 120.400 0.016 0.000 2.474 213 D HA 0.158 4.688 4.640 -0.184 0.000 0.234 213 D C -0.394 175.904 176.300 -0.004 0.000 1.323 213 D CA -0.605 53.418 54.000 0.038 0.000 0.915 213 D CB -0.663 40.146 40.800 0.015 0.000 1.487 213 D HN 0.234 nan 8.370 nan 0.000 0.524 214 W N 1.838 123.133 121.300 -0.009 0.000 2.525 214 W HA -0.105 4.494 4.660 -0.103 0.000 0.259 214 W C 2.519 178.983 176.519 -0.093 0.000 1.253 214 W CA 1.182 58.527 57.345 0.000 0.000 1.262 214 W CB 0.016 29.515 29.460 0.064 0.000 1.122 214 W HN 0.467 nan 8.180 nan 0.000 0.607 215 S N 0.059 115.798 115.700 0.065 0.000 2.400 215 S HA -0.244 4.115 4.470 -0.184 0.000 0.232 215 S C 1.679 176.152 174.600 -0.213 0.000 1.025 215 S CA 1.463 59.612 58.200 -0.085 0.000 0.993 215 S CB -0.739 62.428 63.200 -0.056 0.000 0.808 215 S HN 0.338 nan 8.310 nan 0.000 0.478 216 I N 1.365 121.813 120.570 -0.202 0.000 2.163 216 I HA -0.150 3.909 4.170 -0.184 0.000 0.243 216 I C 2.480 178.444 176.117 -0.254 0.000 1.085 216 I CA 1.302 62.438 61.300 -0.275 0.000 1.347 216 I CB -0.521 37.349 38.000 -0.217 0.000 1.044 216 I HN 0.233 nan 8.210 nan 0.000 0.408 217 V N 0.507 120.292 119.914 -0.215 0.000 2.358 217 V HA -0.276 3.734 4.120 -0.184 0.000 0.246 217 V C 2.447 178.376 176.094 -0.274 0.000 1.047 217 V CA 2.045 64.260 62.300 -0.140 0.000 1.035 217 V CB -0.741 31.078 31.823 -0.006 0.000 0.658 217 V HN 0.485 nan 8.190 nan 0.000 0.452 218 E N 1.195 120.999 120.200 -0.660 0.000 2.051 218 E HA -0.283 3.956 4.350 -0.184 0.000 0.192 218 E C 2.455 178.809 176.600 -0.410 0.000 0.991 218 E CA 1.770 57.494 56.400 -1.127 0.000 0.799 218 E CB -0.139 28.905 29.700 -1.093 0.000 0.748 218 E HN 0.718 nan 8.360 nan 0.000 0.449 219 R N -0.240 120.081 120.500 -0.299 0.000 2.115 219 R HA -0.019 4.210 4.340 -0.184 0.000 0.230 219 R C 2.309 178.543 176.300 -0.110 0.000 1.111 219 R CA 1.353 57.340 56.100 -0.188 0.000 0.976 219 R CB -0.678 29.462 30.300 -0.266 0.000 0.870 219 R HN 0.162 nan 8.270 nan 0.000 0.445 220 G N 1.167 109.900 108.800 -0.112 0.000 2.404 220 G HA2 -0.271 3.579 3.960 -0.184 0.000 0.215 220 G HA3 -0.271 3.579 3.960 -0.184 0.000 0.215 220 G C 1.121 176.023 174.900 0.003 0.000 1.174 220 G CA 0.430 45.501 45.100 -0.048 0.000 0.780 220 G HN 0.498 nan 8.290 nan 0.000 0.537 221 W N 1.970 123.189 121.300 -0.136 0.000 2.318 221 W HA -0.114 4.460 4.660 -0.143 0.000 0.313 221 W C 2.539 179.015 176.519 -0.072 0.000 1.221 221 W CA 1.623 58.907 57.345 -0.102 0.000 1.266 221 W CB -0.206 29.258 29.460 0.006 0.000 1.150 221 W HN 0.175 nan 8.180 nan 0.000 0.496 222 R N 0.159 120.745 120.500 0.144 0.000 2.083 222 R HA -0.159 4.070 4.340 -0.184 0.000 0.237 222 R C 2.497 178.784 176.300 -0.022 0.000 1.137 222 R CA 1.862 58.008 56.100 0.077 0.000 0.951 222 R CB -1.037 29.318 30.300 0.091 0.000 0.851 222 R HN 0.179 nan 8.270 nan 0.000 0.434 223 A N 1.193 123.999 122.820 -0.022 0.000 1.855 223 A HA -0.214 3.995 4.320 -0.184 0.000 0.215 223 A C 2.110 179.661 177.584 -0.055 0.000 1.191 223 A CA 1.298 53.327 52.037 -0.013 0.000 0.613 223 A CB -0.363 18.637 19.000 0.000 0.000 0.829 223 A HN 0.313 nan 8.150 nan 0.000 0.442 224 Q N -0.813 118.902 119.800 -0.141 0.000 2.033 224 Q HA -0.024 4.205 4.340 -0.184 0.000 0.196 224 Q C 2.171 177.965 176.000 -0.343 0.000 0.970 224 Q CA 1.583 57.243 55.803 -0.239 0.000 0.828 224 Q CB -0.263 28.222 28.738 -0.421 0.000 0.895 224 Q HN 0.429 nan 8.270 nan 0.000 0.440 225 V N 0.593 120.173 119.914 -0.556 0.000 2.302 225 V HA -0.155 3.855 4.120 -0.184 0.000 0.243 225 V C 1.957 177.835 176.094 -0.358 0.000 1.036 225 V CA 1.456 63.368 62.300 -0.648 0.000 1.020 225 V CB -0.283 30.702 31.823 -1.396 0.000 0.657 225 V HN 0.312 nan 8.190 nan 0.000 0.453 226 L N 0.031 121.081 121.223 -0.289 0.000 2.477 226 L HA 0.338 4.568 4.340 -0.184 0.000 0.220 226 L C 1.692 178.539 176.870 -0.037 0.000 1.106 226 L CA 0.862 55.639 54.840 -0.106 0.000 0.851 226 L CB -0.412 41.637 42.059 -0.017 0.000 0.994 226 L HN 0.569 nan 8.230 nan 0.000 0.462 227 G N 1.063 109.841 108.800 -0.037 0.000 2.176 227 G HA2 -0.296 3.553 3.960 -0.184 0.000 0.252 227 G HA3 -0.296 3.553 3.960 -0.184 0.000 0.252 227 G C -0.172 174.763 174.900 0.058 0.000 1.024 227 G CA 0.448 45.554 45.100 0.010 0.000 0.755 227 G HN 0.416 nan 8.290 nan 0.000 0.507 228 D N 0.417 120.853 120.400 0.061 0.000 2.473 228 D HA 0.730 5.260 4.640 -0.184 0.000 0.226 228 D C 0.214 176.580 176.300 0.109 0.000 1.089 228 D CA 0.681 54.739 54.000 0.096 0.000 0.883 228 D CB 0.370 41.218 40.800 0.080 0.000 1.029 228 D HN 1.153 nan 8.370 nan 0.000 0.517 229 A N 3.030 125.948 122.820 0.163 0.000 2.544 229 A HA 0.519 4.728 4.320 -0.184 0.000 0.291 229 A C -0.681 177.054 177.584 0.251 0.000 1.055 229 A CA -0.975 51.178 52.037 0.193 0.000 0.651 229 A CB 0.758 19.878 19.000 0.201 0.000 1.296 229 A HN 0.436 nan 8.150 nan 0.000 0.431 230 R N 0.577 121.226 120.500 0.249 0.000 2.640 230 R HA 0.195 4.424 4.340 -0.184 0.000 0.270 230 R C -0.584 175.809 176.300 0.155 0.000 1.024 230 R CA 0.407 56.585 56.100 0.130 0.000 1.085 230 R CB 0.050 30.444 30.300 0.157 0.000 0.963 230 R HN 0.796 nan 8.270 nan 0.000 0.426 231 H N 3.386 122.275 119.070 -0.302 0.000 2.489 231 H HA 0.277 4.721 4.556 -0.186 0.000 0.322 231 H C -0.796 174.121 175.328 -0.685 0.000 1.091 231 H CA -0.563 55.304 56.048 -0.302 0.000 1.291 231 H CB 0.905 30.517 29.762 -0.250 0.000 1.436 231 H HN 0.355 nan 8.280 nan 0.000 0.480 232 F N -0.226 119.694 119.950 -0.050 0.000 2.629 232 F HA 0.175 4.591 4.527 -0.186 0.000 0.316 232 F C 0.963 176.607 175.800 -0.259 0.000 1.081 232 F CA -0.874 56.987 58.000 -0.231 0.000 0.954 232 F CB 1.387 40.229 39.000 -0.265 0.000 1.337 232 F HN 0.600 nan 8.300 nan 0.000 0.474 233 H N -0.326 118.855 119.070 0.186 0.000 2.539 233 H HA 0.245 4.691 4.556 -0.183 0.000 0.269 233 H C -0.026 175.347 175.328 0.074 0.000 0.980 233 H CA 0.720 56.826 56.048 0.096 0.000 1.152 233 H CB 0.347 30.145 29.762 0.060 0.000 1.407 233 H HN 0.444 nan 8.280 nan 0.000 0.564 234 S N -1.786 113.999 115.700 0.142 0.000 2.595 234 S HA 0.525 4.885 4.470 -0.184 0.000 0.270 234 S C 0.727 175.302 174.600 -0.042 0.000 1.145 234 S CA -0.338 57.904 58.200 0.070 0.000 0.825 234 S CB 1.419 64.643 63.200 0.039 0.000 1.107 234 S HN 0.032 nan 8.310 nan 0.000 0.461 235 A N 1.422 124.251 122.820 0.014 0.000 1.930 235 A HA 0.040 4.249 4.320 -0.184 0.000 0.217 235 A C 1.978 179.358 177.584 -0.340 0.000 1.175 235 A CA 1.708 53.709 52.037 -0.060 0.000 0.627 235 A CB -0.838 18.320 19.000 0.262 0.000 0.815 235 A HN 0.896 nan 8.150 nan 0.000 0.443 236 K N -0.001 120.280 120.400 -0.199 0.000 2.063 236 K HA -0.235 3.974 4.320 -0.184 0.000 0.208 236 K C 2.057 178.460 176.600 -0.327 0.000 1.048 236 K CA 1.797 57.951 56.287 -0.222 0.000 0.928 236 K CB -0.201 32.265 32.500 -0.057 0.000 0.713 236 K HN 0.634 nan 8.250 nan 0.000 0.442 237 E N -0.009 119.999 120.200 -0.319 0.000 2.077 237 E HA -0.216 4.024 4.350 -0.184 0.000 0.193 237 E C 1.796 177.858 176.600 -0.895 0.000 0.989 237 E CA 1.067 57.243 56.400 -0.373 0.000 0.800 237 E CB -0.162 29.445 29.700 -0.155 0.000 0.746 237 E HN 0.424 nan 8.360 nan 0.000 0.452 238 A N 1.949 123.893 122.820 -1.460 0.000 1.859 238 A HA -0.223 3.987 4.320 -0.184 0.000 0.217 238 A C 2.310 178.768 177.584 -1.875 0.000 1.198 238 A CA 2.132 52.578 52.037 -2.652 0.000 0.629 238 A CB -1.065 16.237 19.000 -2.829 0.000 0.830 238 A HN 0.559 nan 8.150 nan 0.000 0.446 239 I N -3.062 116.728 120.570 -1.299 0.000 2.439 239 I HA -0.116 3.943 4.170 -0.184 0.000 0.251 239 I C 2.111 177.944 176.117 -0.474 0.000 1.139 239 I CA 2.010 62.668 61.300 -1.069 0.000 1.438 239 I CB -1.119 35.984 38.000 -1.495 0.000 1.085 239 I HN 0.159 nan 8.210 nan 0.000 0.427 240 T N 1.209 115.571 114.554 -0.321 0.000 2.708 240 T HA -0.144 4.095 4.350 -0.184 0.000 0.266 240 T C 1.891 176.541 174.700 -0.084 0.000 1.037 240 T CA 2.402 64.508 62.100 0.010 0.000 1.146 240 T CB -0.555 68.319 68.868 0.010 0.000 0.865 240 T HN 0.469 nan 8.240 nan 0.000 0.435 241 T N 1.911 116.292 114.554 -0.289 0.000 2.708 241 T HA -0.038 4.201 4.350 -0.184 0.000 0.266 241 T C 1.625 176.300 174.700 -0.041 0.000 1.037 241 T CA 0.957 62.947 62.100 -0.183 0.000 1.146 241 T CB -0.529 68.209 68.868 -0.218 0.000 0.865 241 T HN 0.202 nan 8.240 nan 0.000 0.435 242 F N 1.842 121.716 119.950 -0.127 0.000 2.091 242 F HA -0.094 4.323 4.527 -0.184 0.000 0.299 242 F C 2.507 178.353 175.800 0.076 0.000 1.103 242 F CA 0.961 58.960 58.000 -0.001 0.000 1.228 242 F CB -0.682 38.305 39.000 -0.021 0.000 0.984 242 F HN 0.081 nan 8.300 nan 0.000 0.477 243 R N -0.311 120.360 120.500 0.284 0.000 2.090 243 R HA -0.127 4.103 4.340 -0.184 0.000 0.228 243 R C 2.133 178.515 176.300 0.137 0.000 1.110 243 R CA 1.158 57.395 56.100 0.227 0.000 0.973 243 R CB -0.463 29.997 30.300 0.267 0.000 0.869 243 R HN 0.361 nan 8.270 nan 0.000 0.440 244 E N 1.366 121.630 120.200 0.107 0.000 2.051 244 E HA -0.216 4.023 4.350 -0.184 0.000 0.192 244 E C 1.517 178.164 176.600 0.077 0.000 0.991 244 E CA 1.355 57.797 56.400 0.070 0.000 0.799 244 E CB 0.188 29.916 29.700 0.046 0.000 0.748 244 E HN 0.369 nan 8.360 nan 0.000 0.449 245 E N -0.127 120.138 120.200 0.107 0.000 2.106 245 E HA -0.126 4.114 4.350 -0.184 0.000 0.192 245 E C 0.233 176.888 176.600 0.092 0.000 0.984 245 E CA 0.824 57.288 56.400 0.108 0.000 0.806 245 E CB 0.178 29.970 29.700 0.154 0.000 0.750 245 E HN 0.065 nan 8.360 nan 0.000 0.458 246 D N -0.841 119.622 120.400 0.105 0.000 2.358 246 D HA 0.137 4.666 4.640 -0.184 0.000 0.253 246 D C -2.323 174.016 176.300 0.066 0.000 1.288 246 D CA -2.368 51.672 54.000 0.066 0.000 0.950 246 D CB 1.337 42.165 40.800 0.047 0.000 1.197 246 D HN -0.261 nan 8.370 nan 0.000 0.550 247 P HA -0.033 nan 4.420 nan 0.000 0.228 247 P C 0.719 178.036 177.300 0.029 0.000 1.151 247 P CA 0.829 63.956 63.100 0.045 0.000 0.770 247 P CB 0.333 32.051 31.700 0.030 0.000 0.786 248 K N -1.193 119.212 120.400 0.009 0.000 2.393 248 K HA 0.096 4.305 4.320 -0.184 0.000 0.193 248 K C 0.568 177.149 176.600 -0.031 0.000 1.026 248 K CA -0.089 56.188 56.287 -0.016 0.000 1.064 248 K CB 0.116 32.593 32.500 -0.039 0.000 0.833 248 K HN 0.020 nan 8.250 nan 0.000 0.521 249 V N 2.584 122.490 119.914 -0.013 0.000 2.740 249 V HA 0.008 4.017 4.120 -0.184 0.000 0.303 249 V C 0.266 176.323 176.094 -0.061 0.000 1.054 249 V CA 0.286 62.564 62.300 -0.038 0.000 1.106 249 V CB 1.050 32.876 31.823 0.004 0.000 0.957 249 V HN 0.403 nan 8.190 nan 0.000 0.486 250 T N 1.636 116.119 114.554 -0.119 0.000 2.927 250 T HA 0.389 4.629 4.350 -0.184 0.000 0.286 250 T C 0.623 175.003 174.700 -0.532 0.000 1.040 250 T CA -0.491 61.500 62.100 -0.181 0.000 1.010 250 T CB 1.309 70.162 68.868 -0.025 0.000 1.177 250 T HN 0.535 nan 8.240 nan 0.000 0.546 251 D N 0.121 120.225 120.400 -0.493 0.000 2.221 251 D HA -0.101 4.429 4.640 -0.184 0.000 0.204 251 D C 2.006 178.095 176.300 -0.351 0.000 0.982 251 D CA 1.335 54.978 54.000 -0.596 0.000 0.857 251 D CB -0.061 40.680 40.800 -0.098 0.000 0.934 251 D HN 0.622 nan 8.370 nan 0.000 0.475 252 Q N -1.193 118.460 119.800 -0.245 0.000 2.297 252 Q HA -0.085 4.144 4.340 -0.184 0.000 0.204 252 Q C 0.747 176.400 176.000 -0.579 0.000 0.962 252 Q CA 0.754 56.351 55.803 -0.343 0.000 0.879 252 Q CB 0.175 28.720 28.738 -0.322 0.000 0.947 252 Q HN 0.463 nan 8.270 nan 0.000 0.462 253 Y N -2.118 118.070 120.300 -0.187 0.000 2.588 253 Y HA 0.142 4.580 4.550 -0.187 0.000 0.247 253 Y C -0.501 175.284 175.900 -0.193 0.000 1.157 253 Y CA -0.914 57.080 58.100 -0.176 0.000 1.215 253 Y CB 0.542 38.849 38.460 -0.254 0.000 1.245 253 Y HN -0.044 nan 8.280 nan 0.000 0.534 254 Y N 2.499 122.787 120.300 -0.020 0.000 2.969 254 Y HA -0.037 4.402 4.550 -0.186 0.000 0.339 254 Y C -1.828 173.980 175.900 -0.153 0.000 1.272 254 Y CA -2.393 55.592 58.100 -0.191 0.000 1.577 254 Y CB -0.518 37.972 38.460 0.050 0.000 1.234 254 Y HN 0.057 nan 8.280 nan 0.000 0.590 255 P HA 0.015 nan 4.420 nan 0.000 0.270 255 P C -2.449 175.053 177.300 0.337 0.000 1.227 255 P CA -0.889 62.245 63.100 0.058 0.000 0.788 255 P CB 0.035 31.644 31.700 -0.151 0.000 0.926 256 P HA 0.235 nan 4.420 nan 0.000 0.272 256 P C -0.918 176.724 177.300 0.569 0.000 1.223 256 P CA 0.265 63.568 63.100 0.339 0.000 0.784 256 P CB 0.159 31.951 31.700 0.154 0.000 0.923 257 F N 0.003 120.177 119.950 0.373 0.000 2.686 257 F HA 0.745 5.162 4.527 -0.183 0.000 0.311 257 F C -1.315 174.643 175.800 0.263 0.000 1.128 257 F CA -1.587 56.654 58.000 0.401 0.000 0.946 257 F CB 0.740 40.096 39.000 0.592 0.000 1.336 257 F HN 0.266 nan 8.300 nan 0.000 0.457 258 I N 0.089 120.883 120.570 0.374 0.000 2.846 258 I HA 0.856 4.915 4.170 -0.184 0.000 0.307 258 I C -1.355 174.950 176.117 0.313 0.000 1.053 258 I CA -1.499 59.908 61.300 0.177 0.000 1.050 258 I CB 2.045 40.077 38.000 0.052 0.000 1.239 258 I HN 0.520 nan 8.210 nan 0.000 0.439 259 V N 4.528 124.557 119.914 0.190 0.000 2.481 259 V HA 0.544 4.553 4.120 -0.184 0.000 0.286 259 V C 0.259 176.365 176.094 0.021 0.000 1.042 259 V CA -0.517 61.879 62.300 0.160 0.000 0.928 259 V CB 1.382 33.304 31.823 0.165 0.000 0.986 259 V HN 0.655 nan 8.190 nan 0.000 0.462 260 V N 0.890 120.799 119.914 -0.009 0.000 2.864 260 V HA 0.755 4.764 4.120 -0.184 0.000 0.314 260 V C -0.288 175.846 176.094 0.066 0.000 1.073 260 V CA -0.955 61.311 62.300 -0.058 0.000 0.956 260 V CB 1.807 33.501 31.823 -0.215 0.000 1.023 260 V HN 0.856 nan 8.190 nan 0.000 0.435 261 D N 1.293 121.721 120.400 0.047 0.000 2.376 261 D HA 0.172 4.701 4.640 -0.184 0.000 0.268 261 D C 0.952 177.312 176.300 0.100 0.000 1.252 261 D CA -0.177 53.864 54.000 0.068 0.000 1.041 261 D CB 0.352 41.171 40.800 0.031 0.000 1.109 261 D HN 0.452 nan 8.370 nan 0.000 0.552 262 E N -0.931 119.301 120.200 0.053 0.000 2.110 262 E HA -0.170 4.070 4.350 -0.184 0.000 0.193 262 E C 1.814 178.447 176.600 0.056 0.000 0.988 262 E CA 1.175 57.596 56.400 0.035 0.000 0.804 262 E CB -0.360 29.339 29.700 -0.001 0.000 0.745 262 E HN 0.467 nan 8.360 nan 0.000 0.458 263 Q N 0.398 120.225 119.800 0.046 0.000 2.431 263 Q HA -0.007 4.222 4.340 -0.184 0.000 0.210 263 Q C -0.052 175.984 176.000 0.060 0.000 0.958 263 Q CA 0.698 56.528 55.803 0.045 0.000 0.957 263 Q CB -0.087 28.669 28.738 0.030 0.000 1.007 263 Q HN 0.241 nan 8.270 nan 0.000 0.511 264 D N -0.617 119.832 120.400 0.082 0.000 3.012 264 D HA -0.215 4.314 4.640 -0.184 0.000 0.222 264 D C -0.541 175.758 176.300 -0.001 0.000 1.167 264 D CA 0.811 54.860 54.000 0.081 0.000 0.854 264 D CB -0.350 40.539 40.800 0.149 0.000 1.107 264 D HN 0.225 nan 8.370 nan 0.000 0.421 265 K N 0.361 120.755 120.400 -0.010 0.000 2.201 265 K HA 0.450 4.659 4.320 -0.184 0.000 0.278 265 K C -2.561 173.998 176.600 -0.068 0.000 1.027 265 K CA -2.048 54.222 56.287 -0.027 0.000 0.909 265 K CB 1.092 33.594 32.500 0.003 0.000 1.062 265 K HN -0.126 nan 8.250 nan 0.000 0.465 266 P HA -0.079 nan 4.420 nan 0.000 0.264 266 P C 0.584 177.869 177.300 -0.026 0.000 1.183 266 P CA 0.239 63.290 63.100 -0.081 0.000 0.763 266 P CB 0.467 32.139 31.700 -0.046 0.000 0.807 267 L N 1.860 123.072 121.223 -0.020 0.000 2.131 267 L HA -0.059 4.171 4.340 -0.184 0.000 0.210 267 L C 1.416 178.291 176.870 0.008 0.000 1.092 267 L CA 1.826 56.662 54.840 -0.007 0.000 0.759 267 L CB -0.653 41.398 42.059 -0.013 0.000 0.903 267 L HN 0.562 nan 8.230 nan 0.000 0.435 268 G N 0.081 108.905 108.800 0.040 0.000 4.079 268 G HA2 0.257 4.106 3.960 -0.184 0.000 0.271 268 G HA3 0.257 4.106 3.960 -0.184 0.000 0.271 268 G C 0.006 175.061 174.900 0.258 0.000 1.144 268 G CA -0.264 44.925 45.100 0.149 0.000 0.700 268 G HN 0.082 nan 8.290 nan 0.000 0.500 269 T N -0.807 113.831 114.554 0.140 0.000 2.856 269 T HA 0.546 4.785 4.350 -0.184 0.000 0.306 269 T C 0.487 175.199 174.700 0.019 0.000 1.062 269 T CA -0.242 61.889 62.100 0.053 0.000 1.083 269 T CB 1.503 70.377 68.868 0.009 0.000 0.984 269 T HN 0.196 nan 8.240 nan 0.000 0.542 270 I N 2.303 122.761 120.570 -0.186 0.000 2.315 270 I HA 0.373 4.432 4.170 -0.184 0.000 0.291 270 I C 0.376 176.441 176.117 -0.087 0.000 1.006 270 I CA -0.653 60.472 61.300 -0.292 0.000 1.265 270 I CB 0.860 38.576 38.000 -0.474 0.000 1.387 270 I HN 0.633 nan 8.210 nan 0.000 0.475 271 E N 4.380 124.588 120.200 0.014 0.000 2.378 271 E HA 0.339 4.578 4.350 -0.184 0.000 0.265 271 E C -1.214 175.417 176.600 0.052 0.000 0.932 271 E CA -0.922 55.500 56.400 0.037 0.000 0.795 271 E CB 1.333 31.065 29.700 0.053 0.000 1.296 271 E HN 0.369 nan 8.360 nan 0.000 0.438 272 D N 0.088 120.516 120.400 0.046 0.000 2.488 272 D HA 0.262 4.791 4.640 -0.184 0.000 0.238 272 D C 1.205 177.529 176.300 0.039 0.000 1.138 272 D CA 1.452 55.479 54.000 0.046 0.000 0.873 272 D CB 0.612 41.434 40.800 0.038 0.000 1.183 272 D HN 0.721 nan 8.370 nan 0.000 0.458 273 G N 2.209 111.028 108.800 0.032 0.000 2.213 273 G HA2 -0.233 3.616 3.960 -0.184 0.000 0.236 273 G HA3 -0.233 3.616 3.960 -0.184 0.000 0.236 273 G C 0.185 175.097 174.900 0.020 0.000 0.991 273 G CA -0.120 44.987 45.100 0.012 0.000 0.629 273 G HN 0.519 nan 8.290 nan 0.000 0.517 274 D N 0.973 121.409 120.400 0.060 0.000 2.360 274 D HA 0.619 5.149 4.640 -0.184 0.000 0.242 274 D C 0.702 177.047 176.300 0.075 0.000 1.184 274 D CA 0.938 55.001 54.000 0.104 0.000 0.930 274 D CB 1.143 42.070 40.800 0.211 0.000 1.161 274 D HN 0.814 nan 8.370 nan 0.000 0.447 275 A N 0.336 123.220 122.820 0.107 0.000 2.337 275 A HA 0.623 4.832 4.320 -0.184 0.000 0.329 275 A C -0.906 176.722 177.584 0.075 0.000 1.146 275 A CA -0.594 51.483 52.037 0.067 0.000 0.800 275 A CB 1.224 20.304 19.000 0.132 0.000 1.220 275 A HN 0.270 nan 8.150 nan 0.000 0.472 276 V N 2.615 122.509 119.914 -0.033 0.000 2.525 276 V HA 0.460 4.469 4.120 -0.184 0.000 0.299 276 V C -1.084 174.824 176.094 -0.310 0.000 1.034 276 V CA -0.413 61.796 62.300 -0.151 0.000 0.863 276 V CB 1.375 33.005 31.823 -0.321 0.000 0.999 276 V HN 0.819 nan 8.190 nan 0.000 0.423 277 L N 5.779 126.876 121.223 -0.211 0.000 2.325 277 L HA 0.641 4.870 4.340 -0.184 0.000 0.281 277 L C -0.295 176.461 176.870 -0.190 0.000 1.004 277 L CA -0.077 54.633 54.840 -0.216 0.000 0.823 277 L CB 1.198 43.227 42.059 -0.050 0.000 1.236 277 L HN 0.836 nan 8.230 nan 0.000 0.415 278 C N 6.021 125.175 119.300 -0.244 0.000 2.349 278 C HA 0.352 4.702 4.460 -0.184 0.000 0.348 278 C C 1.843 176.863 174.990 0.051 0.000 1.223 278 C CA -0.183 58.818 59.018 -0.028 0.000 1.746 278 C CB -0.646 27.175 27.740 0.135 0.000 2.360 278 C HN 0.804 nan 8.230 nan 0.000 0.533 279 V N 3.822 123.754 119.914 0.031 0.000 3.380 279 V HA 0.086 4.095 4.120 -0.184 0.000 0.268 279 V C 0.864 176.983 176.094 0.040 0.000 1.168 279 V CA 0.749 63.073 62.300 0.041 0.000 1.156 279 V CB -1.133 30.692 31.823 0.004 0.000 0.785 279 V HN 0.855 nan 8.190 nan 0.000 0.487 280 N N 2.145 120.853 118.700 0.013 0.000 2.475 280 N HA 0.275 4.904 4.740 -0.184 0.000 0.267 280 N C 0.299 175.868 175.510 0.097 0.000 1.169 280 N CA -0.046 52.950 53.050 -0.091 0.000 0.947 280 N CB 0.713 39.124 38.487 -0.127 0.000 1.061 280 N HN 0.581 nan 8.380 nan 0.000 0.466 281 F N 0.003 120.046 119.950 0.155 0.000 2.664 281 F HA 0.284 4.702 4.527 -0.183 0.000 0.296 281 F C 0.979 176.904 175.800 0.209 0.000 1.125 281 F CA -0.413 57.702 58.000 0.191 0.000 1.444 281 F CB -0.036 39.006 39.000 0.070 0.000 1.114 281 F HN 0.222 nan 8.300 nan 0.000 0.576 282 R N 1.094 121.547 120.500 -0.078 0.000 2.357 282 R HA 0.441 4.671 4.340 -0.184 0.000 0.296 282 R C 1.236 177.552 176.300 0.027 0.000 1.052 282 R CA 0.248 56.353 56.100 0.008 0.000 0.988 282 R CB 1.231 31.344 30.300 -0.311 0.000 1.025 282 R HN 0.275 nan 8.270 nan 0.000 0.469 283 G N 2.640 111.543 108.800 0.172 0.000 2.539 283 G HA2 -0.186 3.663 3.960 -0.184 0.000 0.215 283 G HA3 -0.186 3.663 3.960 -0.184 0.000 0.215 283 G C 0.842 175.749 174.900 0.012 0.000 1.141 283 G CA 0.441 45.544 45.100 0.005 0.000 0.806 283 G HN 0.866 nan 8.290 nan 0.000 0.533 284 D N 1.372 121.920 120.400 0.246 0.000 2.149 284 D HA -0.156 4.373 4.640 -0.184 0.000 0.198 284 D C 1.991 178.204 176.300 -0.146 0.000 0.990 284 D CA 0.736 54.800 54.000 0.107 0.000 0.839 284 D CB -0.431 40.476 40.800 0.177 0.000 0.948 284 D HN 0.317 nan 8.370 nan 0.000 0.460 285 R N -0.025 120.418 120.500 -0.095 0.000 2.334 285 R HA 0.158 4.388 4.340 -0.184 0.000 0.216 285 R C 1.239 177.403 176.300 -0.226 0.000 0.905 285 R CA 0.373 56.355 56.100 -0.196 0.000 1.064 285 R CB 0.789 30.959 30.300 -0.217 0.000 1.046 285 R HN 0.300 nan 8.270 nan 0.000 0.508 286 V N -4.191 115.564 119.914 -0.265 0.000 3.398 286 V HA 0.204 4.213 4.120 -0.184 0.000 0.298 286 V C 1.517 177.503 176.094 -0.180 0.000 1.496 286 V CA -0.065 62.079 62.300 -0.259 0.000 1.044 286 V CB -0.093 31.527 31.823 -0.338 0.000 0.880 286 V HN 0.050 nan 8.190 nan 0.000 0.443 287 I N 1.299 121.767 120.570 -0.170 0.000 2.226 287 I HA -0.195 3.865 4.170 -0.184 0.000 0.245 287 I C 2.720 178.874 176.117 0.062 0.000 1.100 287 I CA 2.315 63.616 61.300 0.002 0.000 1.374 287 I CB -0.072 37.924 38.000 -0.007 0.000 1.057 287 I HN 0.379 nan 8.210 nan 0.000 0.413 288 E N 0.254 120.416 120.200 -0.064 0.000 2.072 288 E HA -0.265 3.975 4.350 -0.184 0.000 0.191 288 E C 2.215 178.862 176.600 0.079 0.000 0.985 288 E CA 1.297 57.627 56.400 -0.118 0.000 0.801 288 E CB -0.164 29.039 29.700 -0.828 0.000 0.750 288 E HN 0.453 nan 8.360 nan 0.000 0.452 289 M N 0.828 120.459 119.600 0.051 0.000 2.117 289 M HA -0.179 4.190 4.480 -0.184 0.000 0.262 289 M C 2.006 178.472 176.300 0.276 0.000 1.065 289 M CA 1.517 56.943 55.300 0.208 0.000 1.114 289 M CB -0.152 32.593 32.600 0.241 0.000 1.361 289 M HN 0.038 nan 8.290 nan 0.000 0.408 290 T N 0.652 115.346 114.554 0.234 0.000 2.684 290 T HA -0.168 4.071 4.350 -0.184 0.000 0.267 290 T C 1.714 176.420 174.700 0.009 0.000 1.036 290 T CA 1.682 63.845 62.100 0.104 0.000 1.148 290 T CB -0.351 68.698 68.868 0.302 0.000 0.863 290 T HN 0.489 nan 8.240 nan 0.000 0.436 291 R N 0.994 121.562 120.500 0.114 0.000 2.096 291 R HA -0.061 4.168 4.340 -0.184 0.000 0.240 291 R C 2.829 178.988 176.300 -0.234 0.000 1.139 291 R CA 1.430 57.590 56.100 0.101 0.000 0.952 291 R CB -0.582 29.938 30.300 0.367 0.000 0.854 291 R HN 0.385 nan 8.270 nan 0.000 0.436 292 A N 0.305 122.860 122.820 -0.442 0.000 1.978 292 A HA -0.157 4.052 4.320 -0.184 0.000 0.220 292 A C 1.900 178.939 177.584 -0.909 0.000 1.170 292 A CA 1.270 52.529 52.037 -1.296 0.000 0.636 292 A CB -0.540 17.893 19.000 -0.946 0.000 0.810 292 A HN 0.258 nan 8.150 nan 0.000 0.448 293 F N -0.511 119.264 119.950 -0.291 0.000 2.270 293 F HA -0.004 4.420 4.527 -0.171 0.000 0.295 293 F C 2.537 178.211 175.800 -0.211 0.000 1.087 293 F CA 1.465 59.373 58.000 -0.154 0.000 1.365 293 F CB 0.164 38.934 39.000 -0.384 0.000 1.056 293 F HN 0.244 nan 8.300 nan 0.000 0.506 294 E N -0.926 119.225 120.200 -0.081 0.000 2.340 294 E HA 0.004 4.243 4.350 -0.184 0.000 0.198 294 E C -0.287 176.295 176.600 -0.030 0.000 0.961 294 E CA 0.054 56.433 56.400 -0.035 0.000 0.905 294 E CB 0.116 29.797 29.700 -0.031 0.000 0.884 294 E HN 0.169 nan 8.360 nan 0.000 0.491 295 D N 1.897 122.254 120.400 -0.072 0.000 2.371 295 D HA 0.023 4.552 4.640 -0.184 0.000 0.256 295 D C 0.724 177.009 176.300 -0.026 0.000 1.193 295 D CA 0.219 54.210 54.000 -0.014 0.000 0.881 295 D CB 1.293 42.138 40.800 0.074 0.000 1.143 295 D HN -0.027 nan 8.370 nan 0.000 0.473 296 E N 0.940 121.138 120.200 -0.003 0.000 2.028 296 E HA -0.091 4.148 4.350 -0.184 0.000 0.191 296 E C 0.381 176.974 176.600 -0.011 0.000 0.988 296 E CA 1.047 57.444 56.400 -0.007 0.000 0.799 296 E CB -0.033 29.668 29.700 0.002 0.000 0.755 296 E HN 0.551 nan 8.360 nan 0.000 0.447 297 D N 0.146 120.542 120.400 -0.007 0.000 2.280 297 D HA 0.274 4.803 4.640 -0.184 0.000 0.236 297 D C -0.892 175.409 176.300 0.002 0.000 1.082 297 D CA -0.570 53.417 54.000 -0.021 0.000 0.834 297 D CB 0.974 41.748 40.800 -0.044 0.000 1.100 297 D HN 0.014 nan 8.370 nan 0.000 0.486 298 F N 2.387 122.197 119.950 -0.234 0.000 2.573 298 F HA 0.343 4.806 4.527 -0.106 0.000 0.316 298 F C -0.478 175.095 175.800 -0.379 0.000 1.148 298 F CA -0.755 57.046 58.000 -0.332 0.000 0.940 298 F CB 2.141 40.898 39.000 -0.405 0.000 1.214 298 F HN 0.174 nan 8.300 nan 0.000 0.448 299 N N 3.170 121.281 118.700 -0.982 0.000 2.159 299 N HA 0.110 4.739 4.740 -0.184 0.000 0.217 299 N C 1.102 176.095 175.510 -0.862 0.000 1.223 299 N CA 0.164 52.788 53.050 -0.710 0.000 0.896 299 N CB 0.398 38.595 38.487 -0.483 0.000 1.064 299 N HN 0.482 nan 8.380 nan 0.000 0.518 300 K N 0.049 119.552 120.400 -1.495 0.000 2.167 300 K HA 0.100 4.309 4.320 -0.184 0.000 0.203 300 K C 0.339 176.684 176.600 -0.424 0.000 1.052 300 K CA 0.713 56.320 56.287 -1.134 0.000 0.956 300 K CB 0.094 31.516 32.500 -1.796 0.000 0.735 300 K HN 0.284 nan 8.250 nan 0.000 0.451 301 F N -1.837 117.855 119.950 -0.429 0.000 2.773 301 F HA 0.351 4.738 4.527 -0.233 0.000 0.314 301 F C -1.369 174.376 175.800 -0.091 0.000 1.160 301 F CA -1.928 55.979 58.000 -0.154 0.000 0.920 301 F CB 0.608 39.588 39.000 -0.033 0.000 1.323 301 F HN -0.310 nan 8.300 nan 0.000 0.457 302 D N 1.110 121.600 120.400 0.150 0.000 2.352 302 D HA 0.294 4.824 4.640 -0.184 0.000 0.245 302 D C 0.766 177.125 176.300 0.098 0.000 1.224 302 D CA -0.107 53.918 54.000 0.043 0.000 0.879 302 D CB 0.970 41.809 40.800 0.065 0.000 1.057 302 D HN 0.621 nan 8.370 nan 0.000 0.491 303 R N 2.341 122.745 120.500 -0.160 0.000 2.237 303 R HA -0.020 4.209 4.340 -0.184 0.000 0.219 303 R C 1.372 177.814 176.300 0.237 0.000 1.080 303 R CA 0.522 56.507 56.100 -0.192 0.000 0.995 303 R CB 0.041 29.941 30.300 -0.666 0.000 0.875 303 R HN 0.410 nan 8.270 nan 0.000 0.462 304 V N -1.203 118.788 119.914 0.128 0.000 0.481 304 V HA -0.413 3.596 4.120 -0.184 0.000 0.092 304 V C 0.467 176.636 176.094 0.125 0.000 2.400 304 V CA 2.320 64.701 62.300 0.135 0.000 3.646 304 V CB -0.774 31.150 31.823 0.169 0.000 0.927 304 V HN 0.559 nan 8.190 nan 0.000 0.973 305 R N -0.569 120.045 120.500 0.191 0.000 2.548 305 R HA 0.625 4.855 4.340 -0.184 0.000 0.280 305 R C -1.666 174.779 176.300 0.242 0.000 1.061 305 R CA -0.384 55.809 56.100 0.156 0.000 0.915 305 R CB 2.333 32.701 30.300 0.113 0.000 1.210 305 R HN 0.146 nan 8.270 nan 0.000 0.442 306 V N 6.071 126.087 119.914 0.171 0.000 2.293 306 V HA 0.381 4.391 4.120 -0.184 0.000 0.275 306 V C -2.001 174.184 176.094 0.152 0.000 1.021 306 V CA -1.605 60.817 62.300 0.203 0.000 0.815 306 V CB 1.028 32.901 31.823 0.082 0.000 1.025 306 V HN 0.745 nan 8.190 nan 0.000 0.448 307 P HA 0.316 nan 4.420 nan 0.000 0.275 307 P C -0.653 176.727 177.300 0.133 0.000 1.228 307 P CA -0.611 62.555 63.100 0.110 0.000 0.786 307 P CB 0.714 32.456 31.700 0.071 0.000 0.927 308 K N 1.433 121.891 120.400 0.097 0.000 2.220 308 K HA 0.343 4.552 4.320 -0.184 0.000 0.283 308 K C 0.142 176.796 176.600 0.090 0.000 1.098 308 K CA -0.522 55.822 56.287 0.094 0.000 0.928 308 K CB -0.023 32.516 32.500 0.066 0.000 1.214 308 K HN 0.291 nan 8.250 nan 0.000 0.442 309 V N -0.408 119.581 119.914 0.124 0.000 3.046 309 V HA 0.515 4.524 4.120 -0.184 0.000 0.316 309 V C -0.349 175.807 176.094 0.103 0.000 1.104 309 V CA -1.440 60.922 62.300 0.103 0.000 1.006 309 V CB 1.863 33.763 31.823 0.128 0.000 1.058 309 V HN 0.553 nan 8.190 nan 0.000 0.440 310 R N 1.646 122.151 120.500 0.008 0.000 2.196 310 R HA 0.431 4.660 4.340 -0.184 0.000 0.340 310 R C -1.533 174.839 176.300 0.120 0.000 1.043 310 R CA -0.300 55.767 56.100 -0.054 0.000 0.883 310 R CB 0.998 30.933 30.300 -0.609 0.000 1.078 310 R HN 0.847 nan 8.270 nan 0.000 0.462 311 Y N 2.043 122.458 120.300 0.192 0.000 2.341 311 Y HA 0.565 5.008 4.550 -0.178 0.000 0.337 311 Y C -0.904 175.112 175.900 0.194 0.000 1.014 311 Y CA -0.624 57.528 58.100 0.086 0.000 1.111 311 Y CB 1.521 39.984 38.460 0.005 0.000 1.194 311 Y HN 0.671 nan 8.280 nan 0.000 0.462 312 A N 3.665 126.263 122.820 -0.369 0.000 2.539 312 A HA 0.763 4.973 4.320 -0.184 0.000 0.296 312 A C -0.606 176.764 177.584 -0.357 0.000 1.073 312 A CA -0.331 51.611 52.037 -0.158 0.000 0.700 312 A CB 1.019 20.046 19.000 0.046 0.000 1.296 312 A HN 1.064 nan 8.150 nan 0.000 0.405 313 G N -0.321 108.434 108.800 -0.075 0.000 2.477 313 G HA2 0.470 4.319 3.960 -0.184 0.000 0.304 313 G HA3 0.470 4.319 3.960 -0.184 0.000 0.304 313 G C 0.593 175.511 174.900 0.030 0.000 1.175 313 G CA -0.099 44.986 45.100 -0.024 0.000 0.907 313 G HN 0.829 nan 8.290 nan 0.000 0.509 314 M N 0.205 119.881 119.600 0.126 0.000 2.213 314 M HA 0.225 4.595 4.480 -0.184 0.000 0.263 314 M C 0.923 177.305 176.300 0.136 0.000 1.062 314 M CA 1.378 56.768 55.300 0.150 0.000 1.105 314 M CB -0.261 32.478 32.600 0.231 0.000 1.385 314 M HN 0.520 nan 8.290 nan 0.000 0.417 315 M N -1.062 118.567 119.600 0.049 0.000 2.622 315 M HA 0.346 4.715 4.480 -0.184 0.000 0.276 315 M C -0.922 175.116 176.300 -0.437 0.000 1.265 315 M CA -0.879 54.400 55.300 -0.035 0.000 0.850 315 M CB 1.932 34.588 32.600 0.093 0.000 1.720 315 M HN -0.094 nan 8.290 nan 0.000 0.465 316 R N 1.218 121.313 120.500 -0.676 0.000 2.522 316 R HA 0.078 4.308 4.340 -0.184 0.000 0.284 316 R C -0.693 175.410 176.300 -0.328 0.000 1.032 316 R CA 0.630 56.247 56.100 -0.805 0.000 1.049 316 R CB 0.432 30.097 30.300 -1.059 0.000 0.956 316 R HN 0.652 nan 8.270 nan 0.000 0.422 317 Y N 0.407 120.708 120.300 0.001 0.000 2.441 317 Y HA 0.170 4.609 4.550 -0.185 0.000 0.288 317 Y C 0.333 176.330 175.900 0.163 0.000 1.118 317 Y CA 0.022 58.197 58.100 0.125 0.000 1.215 317 Y CB 0.488 39.032 38.460 0.141 0.000 1.118 317 Y HN 0.471 nan 8.280 nan 0.000 0.547 318 D N -0.628 119.897 120.400 0.207 0.000 2.386 318 D HA 0.249 4.778 4.640 -0.184 0.000 0.247 318 D C 1.081 177.424 176.300 0.072 0.000 1.336 318 D CA 0.091 54.182 54.000 0.150 0.000 0.976 318 D CB 1.317 42.171 40.800 0.090 0.000 1.257 318 D HN 0.257 nan 8.370 nan 0.000 0.570 319 G N 2.720 111.554 108.800 0.057 0.000 2.459 319 G HA2 -0.282 3.567 3.960 -0.184 0.000 0.217 319 G HA3 -0.282 3.567 3.960 -0.184 0.000 0.217 319 G C 1.089 176.017 174.900 0.047 0.000 1.183 319 G CA 0.715 45.827 45.100 0.020 0.000 0.776 319 G HN 0.450 nan 8.290 nan 0.000 0.552 320 D N 0.351 120.791 120.400 0.067 0.000 2.149 320 D HA -0.064 4.466 4.640 -0.184 0.000 0.198 320 D C 2.362 178.695 176.300 0.056 0.000 0.990 320 D CA 0.668 54.706 54.000 0.063 0.000 0.839 320 D CB -0.172 40.672 40.800 0.074 0.000 0.948 320 D HN 0.325 nan 8.370 nan 0.000 0.460 321 L N -0.832 120.427 121.223 0.059 0.000 2.607 321 L HA 0.231 4.460 4.340 -0.184 0.000 0.228 321 L C 1.001 177.910 176.870 0.065 0.000 1.123 321 L CA 0.113 54.988 54.840 0.059 0.000 0.890 321 L CB 0.044 42.138 42.059 0.060 0.000 1.103 321 L HN 0.051 nan 8.230 nan 0.000 0.468 322 G N 2.063 110.902 108.800 0.064 0.000 2.350 322 G HA2 -0.280 3.569 3.960 -0.184 0.000 0.298 322 G HA3 -0.280 3.569 3.960 -0.184 0.000 0.298 322 G C -0.105 174.851 174.900 0.092 0.000 1.037 322 G CA 0.034 45.179 45.100 0.075 0.000 1.074 322 G HN 0.338 nan 8.290 nan 0.000 0.511 323 I N 0.908 121.533 120.570 0.092 0.000 2.362 323 I HA 0.316 4.375 4.170 -0.184 0.000 0.289 323 I C -1.967 174.212 176.117 0.104 0.000 0.994 323 I CA -2.606 58.779 61.300 0.143 0.000 1.158 323 I CB 2.162 40.270 38.000 0.181 0.000 1.315 323 I HN -0.038 nan 8.210 nan 0.000 0.451 324 P HA 0.289 nan 4.420 nan 0.000 0.277 324 P C -0.164 177.264 177.300 0.213 0.000 1.271 324 P CA -0.434 62.798 63.100 0.220 0.000 0.795 324 P CB 0.765 32.685 31.700 0.366 0.000 1.101 325 N N -0.995 117.812 118.700 0.178 0.000 2.244 325 N HA -0.091 4.539 4.740 -0.184 0.000 0.183 325 N C -0.209 175.337 175.510 0.059 0.000 1.016 325 N CA 1.044 54.159 53.050 0.107 0.000 0.866 325 N CB -0.341 38.165 38.487 0.032 0.000 0.980 325 N HN 0.455 nan 8.380 nan 0.000 0.430 326 N N -0.561 118.166 118.700 0.046 0.000 2.238 326 N HA 0.488 5.117 4.740 -0.184 0.000 0.302 326 N C -1.577 173.963 175.510 0.051 0.000 1.072 326 N CA -0.799 52.160 53.050 -0.151 0.000 0.792 326 N CB 1.692 39.963 38.487 -0.360 0.000 1.425 326 N HN 0.046 nan 8.380 nan 0.000 0.478 327 F N -1.493 118.423 119.950 -0.057 0.000 2.641 327 F HA 0.478 4.894 4.527 -0.185 0.000 0.308 327 F C -0.280 175.505 175.800 -0.025 0.000 1.105 327 F CA -1.106 56.852 58.000 -0.070 0.000 0.964 327 F CB 0.983 39.903 39.000 -0.134 0.000 1.294 327 F HN 0.211 nan 8.300 nan 0.000 0.442 328 L N 0.934 122.243 121.223 0.144 0.000 2.131 328 L HA 0.228 4.457 4.340 -0.184 0.000 0.206 328 L C 0.001 176.913 176.870 0.070 0.000 1.087 328 L CA 0.588 55.472 54.840 0.074 0.000 0.767 328 L CB -0.108 41.998 42.059 0.079 0.000 0.917 328 L HN 0.453 nan 8.230 nan 0.000 0.441 329 V N -0.119 119.895 119.914 0.167 0.000 2.531 329 V HA 0.348 4.357 4.120 -0.184 0.000 0.301 329 V C -2.380 173.853 176.094 0.232 0.000 1.034 329 V CA -1.748 60.622 62.300 0.117 0.000 0.865 329 V CB 1.587 33.421 31.823 0.018 0.000 0.995 329 V HN -0.073 nan 8.190 nan 0.000 0.424 330 P HA 0.201 nan 4.420 nan 0.000 0.268 330 P C -2.448 174.864 177.300 0.020 0.000 1.205 330 P CA -0.737 62.478 63.100 0.192 0.000 0.771 330 P CB 0.037 31.826 31.700 0.150 0.000 0.858 331 P HA 0.292 nan 4.420 nan 0.000 0.277 331 P C -2.538 174.732 177.300 -0.050 0.000 1.271 331 P CA -1.878 61.178 63.100 -0.075 0.000 0.795 331 P CB -0.849 30.781 31.700 -0.116 0.000 1.101 332 P HA 0.106 nan 4.420 nan 0.000 0.265 332 P C -0.227 177.048 177.300 -0.041 0.000 1.193 332 P CA 0.317 63.383 63.100 -0.056 0.000 0.765 332 P CB 0.075 31.732 31.700 -0.072 0.000 0.823 333 K N 3.549 123.928 120.400 -0.035 0.000 2.338 333 K HA 0.250 4.460 4.320 -0.184 0.000 0.290 333 K C -1.079 175.504 176.600 -0.029 0.000 1.069 333 K CA 0.227 56.500 56.287 -0.023 0.000 0.941 333 K CB -0.664 31.826 32.500 -0.015 0.000 1.023 333 K HN 0.250 nan 8.250 nan 0.000 0.477 334 L N 4.515 125.725 121.223 -0.021 0.000 2.345 334 L HA 0.442 4.671 4.340 -0.184 0.000 0.274 334 L C -0.458 176.413 176.870 0.002 0.000 0.999 334 L CA -0.048 54.778 54.840 -0.024 0.000 0.849 334 L CB 1.692 43.727 42.059 -0.040 0.000 1.220 334 L HN 0.838 nan 8.230 nan 0.000 0.422 335 T N -0.605 113.958 114.554 0.014 0.000 2.906 335 T HA 0.617 4.856 4.350 -0.184 0.000 0.295 335 T C 0.099 174.844 174.700 0.075 0.000 1.075 335 T CA -0.991 61.130 62.100 0.035 0.000 1.005 335 T CB 1.700 70.585 68.868 0.029 0.000 1.136 335 T HN 0.476 nan 8.240 nan 0.000 0.498 336 R N 0.043 120.582 120.500 0.066 0.000 3.251 336 R HA -0.107 4.122 4.340 -0.184 0.000 0.249 336 R C 0.515 176.986 176.300 0.287 0.000 0.949 336 R CA 0.515 56.679 56.100 0.106 0.000 0.645 336 R CB -2.342 28.070 30.300 0.188 0.000 1.065 336 R HN 0.887 nan 8.270 nan 0.000 0.452 337 V N -1.551 118.472 119.914 0.181 0.000 3.051 337 V HA 0.152 4.162 4.120 -0.184 0.000 0.306 337 V C 1.764 178.071 176.094 0.354 0.000 1.083 337 V CA 0.406 62.823 62.300 0.196 0.000 1.104 337 V CB 1.845 33.724 31.823 0.093 0.000 1.027 337 V HN 0.422 nan 8.190 nan 0.000 0.483 338 S N 0.007 115.929 115.700 0.371 0.000 2.399 338 S HA -0.218 4.141 4.470 -0.184 0.000 0.231 338 S C 1.634 176.493 174.600 0.431 0.000 1.022 338 S CA 1.417 59.915 58.200 0.497 0.000 0.983 338 S CB -0.671 62.817 63.200 0.479 0.000 0.803 338 S HN 0.979 nan 8.310 nan 0.000 0.480 339 E N 1.695 122.126 120.200 0.385 0.000 2.118 339 E HA -0.164 4.075 4.350 -0.184 0.000 0.195 339 E C 1.987 178.708 176.600 0.202 0.000 0.992 339 E CA 1.617 58.212 56.400 0.324 0.000 0.804 339 E CB -0.275 29.630 29.700 0.341 0.000 0.741 339 E HN 0.774 nan 8.360 nan 0.000 0.458 340 E N -1.020 119.269 120.200 0.149 0.000 2.077 340 E HA -0.201 4.039 4.350 -0.184 0.000 0.193 340 E C 1.896 178.461 176.600 -0.058 0.000 0.989 340 E CA 1.193 57.597 56.400 0.008 0.000 0.800 340 E CB -0.226 29.424 29.700 -0.083 0.000 0.746 340 E HN 0.416 nan 8.360 nan 0.000 0.452 341 Y N 0.964 121.276 120.300 0.021 0.000 2.200 341 Y HA -0.156 4.284 4.550 -0.184 0.000 0.290 341 Y C 2.191 178.023 175.900 -0.113 0.000 1.137 341 Y CA 0.896 58.960 58.100 -0.060 0.000 1.163 341 Y CB -0.214 38.188 38.460 -0.096 0.000 0.988 341 Y HN -0.009 nan 8.280 nan 0.000 0.518 342 L N -1.637 119.652 121.223 0.110 0.000 1.994 342 L HA -0.278 3.951 4.340 -0.184 0.000 0.208 342 L C 2.415 179.242 176.870 -0.073 0.000 1.071 342 L CA 1.325 56.171 54.840 0.010 0.000 0.745 342 L CB -0.984 41.157 42.059 0.136 0.000 0.892 342 L HN 0.294 nan 8.230 nan 0.000 0.431 343 C N 0.214 119.492 119.300 -0.037 0.000 2.440 343 C HA -0.071 4.278 4.460 -0.184 0.000 0.278 343 C C 2.891 177.737 174.990 -0.240 0.000 1.295 343 C CA 0.696 59.622 59.018 -0.153 0.000 1.738 343 C CB -1.604 26.148 27.740 0.021 0.000 1.987 343 C HN 0.719 nan 8.230 nan 0.000 0.492 344 G N -0.063 108.663 108.800 -0.123 0.000 2.462 344 G HA2 -0.165 3.684 3.960 -0.184 0.000 0.220 344 G HA3 -0.165 3.684 3.960 -0.184 0.000 0.220 344 G C 1.624 176.450 174.900 -0.124 0.000 1.121 344 G CA 1.172 46.205 45.100 -0.111 0.000 0.758 344 G HN 0.576 nan 8.290 nan 0.000 0.559 345 S N -0.282 115.319 115.700 -0.164 0.000 2.605 345 S HA 0.377 4.737 4.470 -0.184 0.000 0.217 345 S C 1.711 176.218 174.600 -0.155 0.000 0.958 345 S CA 0.649 58.744 58.200 -0.174 0.000 0.919 345 S CB 0.223 63.214 63.200 -0.348 0.000 0.780 345 S HN 1.122 nan 8.310 nan 0.000 0.507 346 G N 1.422 110.063 108.800 -0.265 0.000 2.157 346 G HA2 -0.222 3.628 3.960 -0.184 0.000 0.248 346 G HA3 -0.222 3.628 3.960 -0.184 0.000 0.248 346 G C 0.004 174.776 174.900 -0.212 0.000 0.979 346 G CA -0.192 44.736 45.100 -0.286 0.000 0.650 346 G HN 0.463 nan 8.290 nan 0.000 0.529 347 L N 0.558 121.677 121.223 -0.174 0.000 2.397 347 L HA 0.395 4.625 4.340 -0.184 0.000 0.271 347 L C 0.348 177.283 176.870 0.109 0.000 1.148 347 L CA -0.738 54.112 54.840 0.017 0.000 0.825 347 L CB 0.609 42.703 42.059 0.059 0.000 1.117 347 L HN 0.035 nan 8.230 nan 0.000 0.456 348 N N 3.081 121.915 118.700 0.223 0.000 2.419 348 N HA 0.526 5.156 4.740 -0.184 0.000 0.277 348 N C -0.894 174.850 175.510 0.389 0.000 1.006 348 N CA -0.305 52.939 53.050 0.325 0.000 0.923 348 N CB 1.990 40.636 38.487 0.264 0.000 1.140 348 N HN 0.420 nan 8.380 nan 0.000 0.488 349 I N 2.568 123.361 120.570 0.371 0.000 2.406 349 I HA 0.323 4.383 4.170 -0.184 0.000 0.290 349 I C -0.753 175.443 176.117 0.132 0.000 0.999 349 I CA -0.869 60.571 61.300 0.234 0.000 1.124 349 I CB 1.501 39.599 38.000 0.164 0.000 1.289 349 I HN 0.313 nan 8.210 nan 0.000 0.441 350 F N 6.398 126.149 119.950 -0.332 0.000 2.444 350 F HA 0.784 5.201 4.527 -0.184 0.000 0.342 350 F C -0.285 175.356 175.800 -0.265 0.000 1.121 350 F CA -0.442 57.229 58.000 -0.549 0.000 0.997 350 F CB 1.228 39.504 39.000 -1.207 0.000 1.130 350 F HN 0.463 nan 8.300 nan 0.000 0.454 351 A N 5.486 127.914 122.820 -0.654 0.000 2.356 351 A HA 0.734 4.943 4.320 -0.184 0.000 0.310 351 A C -1.526 175.613 177.584 -0.742 0.000 1.075 351 A CA -0.578 51.098 52.037 -0.601 0.000 0.746 351 A CB 1.048 19.706 19.000 -0.571 0.000 1.221 351 A HN 0.981 nan 8.150 nan 0.000 0.443 352 C N 1.742 120.714 119.300 -0.547 0.000 2.880 352 C HA 0.940 5.290 4.460 -0.184 0.000 0.320 352 C C -0.186 174.663 174.990 -0.236 0.000 1.176 352 C CA 0.296 59.108 59.018 -0.343 0.000 1.390 352 C CB 1.043 28.635 27.740 -0.246 0.000 1.846 352 C HN 1.448 nan 8.230 nan 0.000 0.478 353 S N 1.496 117.140 115.700 -0.094 0.000 2.703 353 S HA 0.561 4.920 4.470 -0.184 0.000 0.273 353 S C -1.528 173.040 174.600 -0.053 0.000 1.178 353 S CA -0.349 57.777 58.200 -0.123 0.000 0.838 353 S CB 1.425 64.534 63.200 -0.153 0.000 1.178 353 S HN 0.963 nan 8.310 nan 0.000 0.494 354 E N 0.216 120.373 120.200 -0.072 0.000 2.312 354 E HA 0.438 4.677 4.350 -0.184 0.000 0.259 354 E C 0.606 177.186 176.600 -0.033 0.000 1.122 354 E CA -0.420 55.943 56.400 -0.061 0.000 0.922 354 E CB 0.167 29.834 29.700 -0.054 0.000 1.109 354 E HN 0.470 nan 8.360 nan 0.000 0.442 355 T N 0.701 115.239 114.554 -0.027 0.000 2.649 355 T HA -0.220 4.020 4.350 -0.184 0.000 0.268 355 T C 1.580 176.364 174.700 0.139 0.000 1.036 355 T CA 1.748 63.868 62.100 0.035 0.000 1.157 355 T CB -0.235 68.672 68.868 0.064 0.000 0.861 355 T HN 0.415 nan 8.240 nan 0.000 0.445 356 Q N 0.350 120.209 119.800 0.098 0.000 2.291 356 Q HA 0.000 4.229 4.340 -0.184 0.000 0.206 356 Q C 1.546 177.566 176.000 0.034 0.000 0.976 356 Q CA 1.043 56.921 55.803 0.125 0.000 0.875 356 Q CB 0.051 28.805 28.738 0.025 0.000 0.927 356 Q HN 0.443 nan 8.270 nan 0.000 0.450 357 K N -1.159 119.177 120.400 -0.107 0.000 2.501 357 K HA 0.106 4.316 4.320 -0.184 0.000 0.204 357 K C 1.082 177.486 176.600 -0.326 0.000 1.067 357 K CA -0.313 55.770 56.287 -0.339 0.000 1.060 357 K CB 0.177 32.528 32.500 -0.249 0.000 0.873 357 K HN 0.049 nan 8.250 nan 0.000 0.540 358 F N 1.927 121.599 119.950 -0.464 0.000 2.134 358 F HA -0.077 4.340 4.527 -0.184 0.000 0.299 358 F C 1.845 177.248 175.800 -0.662 0.000 1.097 358 F CA 1.935 59.629 58.000 -0.510 0.000 1.264 358 F CB -0.293 38.454 39.000 -0.421 0.000 1.001 358 F HN 0.084 nan 8.300 nan 0.000 0.479 359 G N -1.639 106.434 108.800 -1.213 0.000 2.471 359 G HA2 -0.232 3.618 3.960 -0.184 0.000 0.219 359 G HA3 -0.232 3.618 3.960 -0.184 0.000 0.219 359 G C 1.206 175.767 174.900 -0.564 0.000 1.125 359 G CA 0.872 45.330 45.100 -1.071 0.000 0.775 359 G HN 0.430 nan 8.290 nan 0.000 0.548 360 H N -0.537 118.137 119.070 -0.660 0.000 2.363 360 H HA 0.057 4.502 4.556 -0.185 0.000 0.301 360 H C 2.484 177.536 175.328 -0.459 0.000 1.074 360 H CA 0.844 56.554 56.048 -0.562 0.000 1.354 360 H CB -0.510 28.888 29.762 -0.607 0.000 1.397 360 H HN 0.168 nan 8.280 nan 0.000 0.516 361 V N 1.116 120.835 119.914 -0.326 0.000 3.573 361 V HA -0.063 3.946 4.120 -0.184 0.000 0.270 361 V C 1.567 177.384 176.094 -0.461 0.000 1.221 361 V CA 1.717 63.856 62.300 -0.268 0.000 1.163 361 V CB -0.544 31.071 31.823 -0.347 0.000 0.847 361 V HN 0.771 nan 8.190 nan 0.000 0.468 362 T N -3.432 110.785 114.554 -0.562 0.000 3.463 362 T HA 0.005 4.244 4.350 -0.184 0.000 0.203 362 T C 1.650 176.246 174.700 -0.173 0.000 0.955 362 T CA 0.759 62.471 62.100 -0.648 0.000 1.230 362 T CB -0.741 67.333 68.868 -1.323 0.000 1.392 362 T HN 0.215 nan 8.240 nan 0.000 0.361 363 Y N 2.393 122.492 120.300 -0.335 0.000 1.977 363 Y HA -0.187 4.255 4.550 -0.180 0.000 0.264 363 Y C 1.976 177.908 175.900 0.053 0.000 1.167 363 Y CA 1.383 59.392 58.100 -0.152 0.000 1.102 363 Y CB -1.198 37.094 38.460 -0.279 0.000 0.948 363 Y HN 0.232 nan 8.280 nan 0.000 0.489 364 F N -0.532 119.242 119.950 -0.294 0.000 2.102 364 F HA -0.249 4.169 4.527 -0.182 0.000 0.298 364 F C 2.623 178.387 175.800 -0.061 0.000 1.105 364 F CA 1.069 58.859 58.000 -0.350 0.000 1.239 364 F CB -1.758 37.034 39.000 -0.347 0.000 0.991 364 F HN 0.389 nan 8.300 nan 0.000 0.474 365 W N 1.469 122.822 121.300 0.089 0.000 2.325 365 W HA -0.235 4.314 4.660 -0.185 0.000 0.299 365 W C 0.918 177.481 176.519 0.073 0.000 1.215 365 W CA 1.718 59.118 57.345 0.092 0.000 1.244 365 W CB -0.421 29.063 29.460 0.040 0.000 1.140 365 W HN 0.002 nan 8.180 nan 0.000 0.523 366 N N -0.288 118.574 118.700 0.269 0.000 2.295 366 N HA 0.133 4.763 4.740 -0.184 0.000 0.221 366 N C 0.828 176.411 175.510 0.122 0.000 1.129 366 N CA 1.138 54.313 53.050 0.208 0.000 0.836 366 N CB -0.127 38.505 38.487 0.241 0.000 1.040 366 N HN 0.150 nan 8.380 nan 0.000 0.494 367 G N 1.725 110.563 108.800 0.063 0.000 2.204 367 G HA2 -0.310 3.539 3.960 -0.184 0.000 0.244 367 G HA3 -0.310 3.539 3.960 -0.184 0.000 0.244 367 G C 0.025 174.962 174.900 0.063 0.000 1.062 367 G CA -0.106 45.011 45.100 0.027 0.000 0.798 367 G HN 0.303 nan 8.290 nan 0.000 0.496 368 N N -1.688 117.052 118.700 0.068 0.000 2.735 368 N HA -0.171 4.458 4.740 -0.184 0.000 0.248 368 N C 0.416 176.147 175.510 0.368 0.000 1.083 368 N CA 1.740 54.885 53.050 0.158 0.000 0.703 368 N CB -0.738 37.824 38.487 0.124 0.000 1.005 368 N HN 0.938 nan 8.380 nan 0.000 0.550 369 R N -0.045 120.634 120.500 0.297 0.000 2.229 369 R HA 0.335 4.564 4.340 -0.184 0.000 0.332 369 R C 1.282 177.734 176.300 0.253 0.000 0.989 369 R CA 0.008 56.253 56.100 0.242 0.000 0.842 369 R CB 0.866 31.265 30.300 0.165 0.000 1.119 369 R HN 0.298 nan 8.270 nan 0.000 0.456 370 S N 1.194 117.003 115.700 0.182 0.000 2.489 370 S HA -0.014 4.345 4.470 -0.184 0.000 0.228 370 S C 1.076 175.748 174.600 0.119 0.000 0.995 370 S CA 0.078 58.336 58.200 0.096 0.000 0.934 370 S CB 0.276 63.474 63.200 -0.003 0.000 0.771 370 S HN 0.624 nan 8.310 nan 0.000 0.522 371 G N 1.393 110.264 108.800 0.119 0.000 2.353 371 G HA2 0.372 4.222 3.960 -0.184 0.000 0.284 371 G HA3 0.372 4.222 3.960 -0.184 0.000 0.284 371 G C -0.586 174.389 174.900 0.125 0.000 1.172 371 G CA -0.802 44.360 45.100 0.104 0.000 0.854 371 G HN 0.295 nan 8.290 nan 0.000 0.485 372 K N 2.054 122.514 120.400 0.100 0.000 2.511 372 K HA -0.014 4.195 4.320 -0.184 0.000 0.280 372 K C 1.161 177.806 176.600 0.075 0.000 1.008 372 K CA -0.047 56.282 56.287 0.069 0.000 1.050 372 K CB 1.003 33.457 32.500 -0.077 0.000 0.889 372 K HN 0.446 nan 8.250 nan 0.000 0.484 373 I N 1.036 121.673 120.570 0.112 0.000 2.394 373 I HA -0.203 3.856 4.170 -0.184 0.000 0.251 373 I C 0.720 176.881 176.117 0.073 0.000 1.136 373 I CA 1.190 62.550 61.300 0.101 0.000 1.425 373 I CB 0.095 38.175 38.000 0.133 0.000 1.079 373 I HN 0.619 nan 8.210 nan 0.000 0.425 374 D N -0.245 120.192 120.400 0.062 0.000 2.354 374 D HA 0.031 4.560 4.640 -0.184 0.000 0.230 374 D C 0.689 176.994 176.300 0.008 0.000 1.361 374 D CA -0.158 53.882 54.000 0.067 0.000 0.992 374 D CB 0.952 41.845 40.800 0.155 0.000 1.409 374 D HN -0.066 nan 8.370 nan 0.000 0.573 375 E N 2.007 122.187 120.200 -0.033 0.000 2.171 375 E HA -0.218 4.021 4.350 -0.184 0.000 0.197 375 E C 1.289 177.828 176.600 -0.101 0.000 0.997 375 E CA 0.933 57.284 56.400 -0.082 0.000 0.810 375 E CB 0.274 29.937 29.700 -0.062 0.000 0.738 375 E HN 0.485 nan 8.360 nan 0.000 0.467 376 K N -0.215 120.111 120.400 -0.122 0.000 2.459 376 K HA -0.065 4.145 4.320 -0.184 0.000 0.193 376 K C 0.955 177.307 176.600 -0.413 0.000 1.030 376 K CA 0.623 56.753 56.287 -0.262 0.000 1.026 376 K CB 0.282 32.583 32.500 -0.333 0.000 0.809 376 K HN 0.101 nan 8.250 nan 0.000 0.504 377 H N -0.447 118.629 119.070 0.009 0.000 3.230 377 H HA 0.281 4.726 4.556 -0.184 0.000 0.259 377 H C -0.728 174.635 175.328 0.059 0.000 1.195 377 H CA -0.121 55.956 56.048 0.048 0.000 1.112 377 H CB 0.841 30.633 29.762 0.051 0.000 1.638 377 H HN 0.167 nan 8.280 nan 0.000 0.624 378 E N 1.124 121.355 120.200 0.051 0.000 2.224 378 E HA 0.379 4.618 4.350 -0.184 0.000 0.265 378 E C -0.760 175.714 176.600 -0.209 0.000 0.878 378 E CA -0.476 55.873 56.400 -0.085 0.000 0.759 378 E CB 2.422 31.950 29.700 -0.287 0.000 1.164 378 E HN -0.072 nan 8.360 nan 0.000 0.414 379 T N 3.139 117.638 114.554 -0.092 0.000 2.809 379 T HA 0.461 4.700 4.350 -0.184 0.000 0.284 379 T C -1.010 173.647 174.700 -0.071 0.000 0.992 379 T CA -0.620 61.445 62.100 -0.058 0.000 0.957 379 T CB 0.240 69.284 68.868 0.294 0.000 0.942 379 T HN 0.163 nan 8.240 nan 0.000 0.439 380 F N 2.371 122.241 119.950 -0.133 0.000 2.458 380 F HA 0.711 5.126 4.527 -0.186 0.000 0.330 380 F C 0.418 176.133 175.800 -0.141 0.000 1.082 380 F CA -1.929 55.961 58.000 -0.184 0.000 0.995 380 F CB 1.655 40.672 39.000 0.029 0.000 1.170 380 F HN 0.351 nan 8.300 nan 0.000 0.478 381 K N 1.759 122.155 120.400 -0.006 0.000 2.471 381 K HA 0.345 4.554 4.320 -0.184 0.000 0.252 381 K C -1.309 175.239 176.600 -0.086 0.000 0.938 381 K CA -0.472 55.793 56.287 -0.037 0.000 0.796 381 K CB 1.826 34.316 32.500 -0.017 0.000 1.161 381 K HN 0.757 nan 8.250 nan 0.000 0.425 382 E N 4.246 124.216 120.200 -0.383 0.000 2.133 382 E HA 0.246 4.485 4.350 -0.184 0.000 0.274 382 E C -1.227 175.196 176.600 -0.294 0.000 0.930 382 E CA -0.851 55.164 56.400 -0.643 0.000 0.770 382 E CB 1.476 30.401 29.700 -1.292 0.000 1.104 382 E HN 0.366 nan 8.360 nan 0.000 0.403 383 V N 6.982 126.790 119.914 -0.178 0.000 2.465 383 V HA 0.304 4.313 4.120 -0.184 0.000 0.279 383 V C -2.109 173.932 176.094 -0.090 0.000 1.045 383 V CA -1.850 60.392 62.300 -0.096 0.000 0.938 383 V CB 1.297 33.091 31.823 -0.049 0.000 0.986 383 V HN 0.710 nan 8.190 nan 0.000 0.467 384 P HA 0.208 nan 4.420 nan 0.000 0.276 384 P C -0.237 177.076 177.300 0.022 0.000 1.235 384 P CA -0.089 62.996 63.100 -0.025 0.000 0.772 384 P CB 0.645 32.340 31.700 -0.010 0.000 0.871 385 S N 2.178 117.910 115.700 0.054 0.000 2.579 385 S HA 0.088 4.448 4.470 -0.184 0.000 0.275 385 S C 0.291 175.000 174.600 0.183 0.000 1.345 385 S CA -0.278 57.998 58.200 0.126 0.000 1.031 385 S CB -0.019 63.291 63.200 0.184 0.000 0.892 385 S HN 0.445 nan 8.310 nan 0.000 0.529 386 D N 1.370 121.929 120.400 0.265 0.000 2.382 386 D HA 0.075 4.604 4.640 -0.184 0.000 0.240 386 D C 0.210 176.632 176.300 0.203 0.000 1.146 386 D CA 0.245 54.377 54.000 0.220 0.000 0.897 386 D CB 0.442 41.373 40.800 0.219 0.000 1.197 386 D HN 0.339 nan 8.370 nan 0.000 0.432 387 R N 1.048 121.593 120.500 0.076 0.000 3.570 387 R HA 0.357 4.587 4.340 -0.184 0.000 0.233 387 R C -0.596 175.652 176.300 -0.086 0.000 1.492 387 R CA -0.319 55.786 56.100 0.007 0.000 1.504 387 R CB 0.508 30.829 30.300 0.034 0.000 1.314 387 R HN 0.134 nan 8.270 nan 0.000 0.687 388 V N 0.754 120.511 119.914 -0.262 0.000 3.188 388 V HA 0.190 4.200 4.120 -0.184 0.000 0.305 388 V C -1.077 174.664 176.094 -0.588 0.000 1.232 388 V CA -0.888 61.232 62.300 -0.299 0.000 1.043 388 V CB 2.769 34.494 31.823 -0.163 0.000 1.068 388 V HN 0.499 nan 8.190 nan 0.000 0.439 389 Q N 2.408 121.981 119.800 -0.379 0.000 2.271 389 Q HA 0.201 4.430 4.340 -0.184 0.000 0.273 389 Q C -0.114 175.730 176.000 -0.261 0.000 1.051 389 Q CA 0.174 55.775 55.803 -0.337 0.000 0.901 389 Q CB 0.742 29.334 28.738 -0.243 0.000 1.174 389 Q HN 0.704 nan 8.270 nan 0.000 0.385 390 F N 1.688 121.684 119.950 0.076 0.000 2.451 390 F HA -0.165 4.251 4.527 -0.186 0.000 0.299 390 F C 2.039 177.874 175.800 0.059 0.000 1.101 390 F CA 0.608 58.651 58.000 0.072 0.000 1.436 390 F CB -0.326 38.732 39.000 0.097 0.000 1.074 390 F HN 0.625 nan 8.300 nan 0.000 0.553 391 N N 0.966 119.770 118.700 0.174 0.000 2.364 391 N HA -0.210 4.420 4.740 -0.184 0.000 0.183 391 N C 1.159 176.714 175.510 0.075 0.000 1.022 391 N CA 1.309 54.428 53.050 0.114 0.000 0.883 391 N CB -0.645 37.889 38.487 0.079 0.000 0.965 391 N HN 0.422 nan 8.380 nan 0.000 0.438 392 E N 0.177 120.408 120.200 0.051 0.000 2.285 392 E HA 0.081 4.321 4.350 -0.184 0.000 0.194 392 E C 0.148 176.782 176.600 0.056 0.000 0.997 392 E CA 0.607 57.023 56.400 0.027 0.000 0.845 392 E CB 0.188 29.878 29.700 -0.017 0.000 0.782 392 E HN 0.374 nan 8.360 nan 0.000 0.491 393 K N 0.613 121.079 120.400 0.110 0.000 3.207 393 K HA 0.135 4.345 4.320 -0.184 0.000 0.166 393 K C -2.333 174.363 176.600 0.160 0.000 1.079 393 K CA -0.849 55.513 56.287 0.125 0.000 0.818 393 K CB 1.593 34.176 32.500 0.139 0.000 0.967 393 K HN -0.069 nan 8.250 nan 0.000 0.594 394 P HA -0.096 nan 4.420 nan 0.000 0.233 394 P C 0.667 178.005 177.300 0.063 0.000 1.167 394 P CA 0.589 63.754 63.100 0.108 0.000 0.770 394 P CB 0.258 32.007 31.700 0.082 0.000 0.837 395 R N -1.262 119.268 120.500 0.050 0.000 2.235 395 R HA 0.093 4.322 4.340 -0.184 0.000 0.213 395 R C 1.498 177.817 176.300 0.033 0.000 1.059 395 R CA 0.295 56.408 56.100 0.023 0.000 0.997 395 R CB -0.557 29.751 30.300 0.014 0.000 0.884 395 R HN 0.164 nan 8.270 nan 0.000 0.462 396 M N -0.473 119.160 119.600 0.056 0.000 7.319 396 M HA -0.343 4.026 4.480 -0.184 0.000 0.191 396 M C 0.096 176.423 176.300 0.044 0.000 0.480 396 M CA 1.586 56.908 55.300 0.036 0.000 1.311 396 M CB -0.789 31.766 32.600 -0.075 0.000 0.421 396 M HN 0.052 nan 8.290 nan 0.000 0.563 397 Q N 0.610 120.430 119.800 0.033 0.000 2.237 397 Q HA 0.217 4.446 4.340 -0.184 0.000 0.252 397 Q C 1.453 177.509 176.000 0.093 0.000 0.877 397 Q CA 0.818 56.649 55.803 0.048 0.000 1.011 397 Q CB 0.187 28.938 28.738 0.022 0.000 1.118 397 Q HN 0.747 nan 8.270 nan 0.000 0.458 398 S N -0.338 115.436 115.700 0.125 0.000 2.370 398 S HA -0.183 4.176 4.470 -0.184 0.000 0.226 398 S C 1.974 176.689 174.600 0.191 0.000 1.033 398 S CA 1.091 59.431 58.200 0.233 0.000 1.011 398 S CB -0.120 63.107 63.200 0.045 0.000 0.852 398 S HN 0.385 nan 8.310 nan 0.000 0.457 399 A N 2.273 125.142 122.820 0.083 0.000 1.877 399 A HA 0.303 4.513 4.320 -0.184 0.000 0.216 399 A C 2.564 180.187 177.584 0.064 0.000 1.186 399 A CA 1.823 53.893 52.037 0.054 0.000 0.620 399 A CB -1.493 17.521 19.000 0.024 0.000 0.822 399 A HN 0.862 nan 8.150 nan 0.000 0.443 400 A N -0.225 122.630 122.820 0.058 0.000 1.898 400 A HA -0.032 4.177 4.320 -0.184 0.000 0.216 400 A C 2.113 179.724 177.584 0.045 0.000 1.181 400 A CA 1.457 53.519 52.037 0.042 0.000 0.620 400 A CB -0.577 18.441 19.000 0.029 0.000 0.819 400 A HN 0.490 nan 8.150 nan 0.000 0.442 401 I N -0.563 120.039 120.570 0.053 0.000 2.252 401 I HA -0.208 3.851 4.170 -0.184 0.000 0.245 401 I C 2.575 178.710 176.117 0.031 0.000 1.102 401 I CA 1.680 62.978 61.300 -0.003 0.000 1.385 401 I CB -0.577 37.347 38.000 -0.128 0.000 1.064 401 I HN 0.234 nan 8.210 nan 0.000 0.414 402 T N -0.061 114.582 114.554 0.148 0.000 2.708 402 T HA -0.249 3.991 4.350 -0.184 0.000 0.266 402 T C 1.815 176.548 174.700 0.056 0.000 1.037 402 T CA 1.693 63.883 62.100 0.150 0.000 1.146 402 T CB -0.257 68.702 68.868 0.152 0.000 0.865 402 T HN 0.447 nan 8.240 nan 0.000 0.435 403 E N 0.956 121.181 120.200 0.042 0.000 2.051 403 E HA -0.155 4.084 4.350 -0.184 0.000 0.192 403 E C 2.446 179.047 176.600 0.002 0.000 0.991 403 E CA 1.110 57.519 56.400 0.016 0.000 0.799 403 E CB -0.255 29.455 29.700 0.016 0.000 0.748 403 E HN 0.453 nan 8.360 nan 0.000 0.449 404 A N 1.336 124.172 122.820 0.025 0.000 1.908 404 A HA -0.178 4.032 4.320 -0.184 0.000 0.218 404 A C 2.432 179.987 177.584 -0.049 0.000 1.181 404 A CA 2.189 54.249 52.037 0.039 0.000 0.627 404 A CB -0.920 18.172 19.000 0.154 0.000 0.818 404 A HN 0.453 nan 8.150 nan 0.000 0.445 405 A N -0.310 122.511 122.820 0.002 0.000 1.902 405 A HA -0.061 4.148 4.320 -0.184 0.000 0.217 405 A C 2.137 179.660 177.584 -0.101 0.000 1.181 405 A CA 1.517 53.527 52.037 -0.044 0.000 0.623 405 A CB -0.565 18.433 19.000 -0.004 0.000 0.818 405 A HN 0.511 nan 8.150 nan 0.000 0.443 406 I N -0.513 120.022 120.570 -0.059 0.000 2.252 406 I HA -0.244 3.816 4.170 -0.184 0.000 0.245 406 I C 2.447 178.521 176.117 -0.072 0.000 1.102 406 I CA 1.504 62.775 61.300 -0.049 0.000 1.385 406 I CB -0.463 37.521 38.000 -0.027 0.000 1.064 406 I HN 0.424 nan 8.210 nan 0.000 0.414 407 E N 1.068 121.212 120.200 -0.093 0.000 2.085 407 E HA -0.240 4.000 4.350 -0.184 0.000 0.194 407 E C 2.326 178.836 176.600 -0.149 0.000 0.994 407 E CA 1.436 57.775 56.400 -0.102 0.000 0.801 407 E CB -0.228 29.418 29.700 -0.091 0.000 0.743 407 E HN 0.527 nan 8.360 nan 0.000 0.453 408 A N 1.069 123.705 122.820 -0.306 0.000 1.873 408 A HA -0.150 4.059 4.320 -0.184 0.000 0.215 408 A C 2.203 179.745 177.584 -0.069 0.000 1.186 408 A CA 1.024 52.836 52.037 -0.375 0.000 0.616 408 A CB -0.638 17.664 19.000 -1.164 0.000 0.823 408 A HN 0.129 nan 8.150 nan 0.000 0.442 409 L N -0.695 120.482 121.223 -0.077 0.000 2.012 409 L HA -0.214 4.015 4.340 -0.184 0.000 0.210 409 L C 2.549 179.423 176.870 0.006 0.000 1.073 409 L CA 1.805 56.645 54.840 -0.001 0.000 0.748 409 L CB -0.378 41.679 42.059 -0.004 0.000 0.891 409 L HN 0.350 nan 8.230 nan 0.000 0.431 410 K N -0.390 120.000 120.400 -0.017 0.000 2.288 410 K HA -0.096 4.113 4.320 -0.184 0.000 0.201 410 K C 2.277 178.867 176.600 -0.017 0.000 1.048 410 K CA 1.301 57.580 56.287 -0.013 0.000 0.956 410 K CB -0.073 32.415 32.500 -0.019 0.000 0.746 410 K HN 0.367 nan 8.250 nan 0.000 0.461 411 S N 0.047 115.734 115.700 -0.023 0.000 2.419 411 S HA -0.092 4.267 4.470 -0.184 0.000 0.233 411 S C 1.725 176.292 174.600 -0.055 0.000 1.016 411 S CA 1.143 59.317 58.200 -0.042 0.000 0.974 411 S CB -0.479 62.688 63.200 -0.055 0.000 0.786 411 S HN 0.455 nan 8.310 nan 0.000 0.492 412 G N 1.742 110.524 108.800 -0.030 0.000 2.189 412 G HA2 -0.361 3.488 3.960 -0.184 0.000 0.267 412 G HA3 -0.361 3.488 3.960 -0.184 0.000 0.267 412 G C 0.687 175.546 174.900 -0.067 0.000 0.975 412 G CA 0.778 45.862 45.100 -0.026 0.000 0.644 412 G HN 0.893 nan 8.290 nan 0.000 0.537 413 M N -1.688 117.807 119.600 -0.175 0.000 2.428 413 M HA 0.501 4.870 4.480 -0.184 0.000 0.239 413 M C 0.284 176.338 176.300 -0.410 0.000 1.121 413 M CA 0.042 55.154 55.300 -0.315 0.000 1.019 413 M CB 0.196 32.532 32.600 -0.441 0.000 1.485 413 M HN 0.147 nan 8.290 nan 0.000 0.484 414 Y N 0.951 121.272 120.300 0.035 0.000 2.409 414 Y HA 0.393 4.832 4.550 -0.184 0.000 0.339 414 Y C 0.477 176.421 175.900 0.074 0.000 1.033 414 Y CA -0.831 57.312 58.100 0.070 0.000 1.094 414 Y CB 1.206 39.713 38.460 0.078 0.000 1.210 414 Y HN 0.088 nan 8.280 nan 0.000 0.456 415 N N 0.237 119.097 118.700 0.267 0.000 2.409 415 N HA 0.099 4.728 4.740 -0.184 0.000 0.174 415 N C -0.937 174.686 175.510 0.188 0.000 1.037 415 N CA 0.402 53.574 53.050 0.202 0.000 0.898 415 N CB 0.632 39.239 38.487 0.201 0.000 1.010 415 N HN 0.192 nan 8.380 nan 0.000 0.445 416 V N 1.137 121.167 119.914 0.194 0.000 2.638 416 V HA 0.408 4.417 4.120 -0.184 0.000 0.306 416 V C -0.827 175.311 176.094 0.072 0.000 1.052 416 V CA -0.864 61.499 62.300 0.105 0.000 0.885 416 V CB 2.389 34.250 31.823 0.064 0.000 0.999 416 V HN -0.255 nan 8.190 nan 0.000 0.424 417 V N 5.275 125.202 119.914 0.021 0.000 2.376 417 V HA 0.540 4.549 4.120 -0.184 0.000 0.287 417 V C -0.060 175.985 176.094 -0.081 0.000 1.015 417 V CA -0.606 61.705 62.300 0.018 0.000 0.834 417 V CB 1.521 33.360 31.823 0.027 0.000 1.001 417 V HN 0.862 nan 8.190 nan 0.000 0.428 418 R N 6.170 126.564 120.500 -0.177 0.000 2.393 418 R HA 0.799 5.028 4.340 -0.184 0.000 0.315 418 R C -0.962 175.125 176.300 -0.355 0.000 0.952 418 R CA -0.465 55.419 56.100 -0.361 0.000 0.842 418 R CB 1.347 31.275 30.300 -0.620 0.000 1.163 418 R HN 0.858 nan 8.270 nan 0.000 0.450 419 I N 0.599 120.975 120.570 -0.322 0.000 2.828 419 I HA 0.555 4.615 4.170 -0.184 0.000 0.302 419 I C -1.512 174.404 176.117 -0.335 0.000 1.101 419 I CA -1.145 59.942 61.300 -0.355 0.000 1.031 419 I CB 2.486 40.241 38.000 -0.408 0.000 1.231 419 I HN 0.474 nan 8.210 nan 0.000 0.427 420 N N 3.705 122.200 118.700 -0.342 0.000 2.354 420 N HA 0.446 5.075 4.740 -0.184 0.000 0.287 420 N C -2.031 173.282 175.510 -0.329 0.000 1.016 420 N CA -0.418 52.513 53.050 -0.197 0.000 0.871 420 N CB 1.595 40.078 38.487 -0.008 0.000 1.299 420 N HN 0.546 nan 8.380 nan 0.000 0.482 421 F N 4.186 124.126 119.950 -0.017 0.000 2.371 421 F HA 0.409 4.826 4.527 -0.184 0.000 0.363 421 F C -1.282 174.503 175.800 -0.024 0.000 1.122 421 F CA -1.984 55.994 58.000 -0.036 0.000 1.129 421 F CB 1.802 40.773 39.000 -0.047 0.000 1.173 421 F HN 0.435 nan 8.300 nan 0.000 0.489 422 P HA -0.033 nan 4.420 nan 0.000 0.237 422 P C 0.624 177.949 177.300 0.041 0.000 1.178 422 P CA 0.805 63.930 63.100 0.042 0.000 0.766 422 P CB 0.184 31.838 31.700 -0.075 0.000 0.876 423 N N 0.301 119.035 118.700 0.056 0.000 2.043 423 N HA -0.160 4.470 4.740 -0.184 0.000 0.193 423 N C 2.075 177.613 175.510 0.046 0.000 1.037 423 N CA 1.988 55.054 53.050 0.026 0.000 0.851 423 N CB -1.583 36.911 38.487 0.012 0.000 1.027 423 N HN 0.119 nan 8.380 nan 0.000 0.422 424 G N 0.104 108.932 108.800 0.046 0.000 2.418 424 G HA2 -0.314 3.536 3.960 -0.184 0.000 0.217 424 G HA3 -0.314 3.536 3.960 -0.184 0.000 0.217 424 G C 1.297 176.231 174.900 0.056 0.000 1.158 424 G CA 1.197 46.324 45.100 0.044 0.000 0.771 424 G HN 0.385 nan 8.290 nan 0.000 0.545 425 D N -0.283 120.160 120.400 0.071 0.000 2.078 425 D HA -0.104 4.425 4.640 -0.184 0.000 0.193 425 D C 2.573 178.986 176.300 0.189 0.000 0.990 425 D CA 1.083 55.156 54.000 0.121 0.000 0.827 425 D CB -0.074 40.869 40.800 0.238 0.000 0.975 425 D HN 0.109 nan 8.370 nan 0.000 0.451 426 M N 0.073 119.800 119.600 0.212 0.000 2.175 426 M HA -0.046 4.323 4.480 -0.184 0.000 0.264 426 M C 2.264 178.752 176.300 0.313 0.000 1.063 426 M CA 0.657 56.131 55.300 0.291 0.000 1.119 426 M CB -0.726 31.891 32.600 0.029 0.000 1.377 426 M HN 0.055 nan 8.290 nan 0.000 0.415 427 V N -0.065 119.971 119.914 0.204 0.000 2.453 427 V HA -0.083 3.926 4.120 -0.184 0.000 0.247 427 V C 2.647 178.846 176.094 0.175 0.000 1.048 427 V CA 1.802 64.225 62.300 0.205 0.000 1.049 427 V CB -1.731 30.179 31.823 0.145 0.000 0.672 427 V HN 0.522 nan 8.190 nan 0.000 0.457 428 G N -0.810 108.066 108.800 0.126 0.000 2.442 428 G HA2 -0.271 3.579 3.960 -0.184 0.000 0.219 428 G HA3 -0.271 3.579 3.960 -0.184 0.000 0.219 428 G C 1.386 176.348 174.900 0.103 0.000 1.141 428 G CA 0.773 45.923 45.100 0.083 0.000 0.763 428 G HN 0.556 nan 8.290 nan 0.000 0.554 429 H N 0.529 119.717 119.070 0.195 0.000 2.521 429 H HA -0.059 4.387 4.556 -0.183 0.000 0.286 429 H C 2.830 178.250 175.328 0.153 0.000 1.034 429 H CA 1.564 57.718 56.048 0.176 0.000 1.278 429 H CB -0.219 29.660 29.762 0.195 0.000 1.386 429 H HN 0.541 nan 8.280 nan 0.000 0.567 430 T N -3.366 111.349 114.554 0.269 0.000 3.055 430 T HA 0.099 4.338 4.350 -0.184 0.000 0.265 430 T C 1.891 176.676 174.700 0.143 0.000 1.111 430 T CA 1.000 63.216 62.100 0.194 0.000 1.118 430 T CB -0.065 68.901 68.868 0.164 0.000 0.909 430 T HN 0.451 nan 8.240 nan 0.000 0.501 431 G N 1.220 110.102 108.800 0.137 0.000 2.184 431 G HA2 -0.248 3.602 3.960 -0.184 0.000 0.264 431 G HA3 -0.248 3.602 3.960 -0.184 0.000 0.264 431 G C -0.130 174.826 174.900 0.095 0.000 0.975 431 G CA 0.213 45.377 45.100 0.106 0.000 0.642 431 G HN 0.714 nan 8.290 nan 0.000 0.536 432 D N 0.603 121.060 120.400 0.096 0.000 2.365 432 D HA 0.370 4.900 4.640 -0.184 0.000 0.237 432 D C 1.562 177.913 176.300 0.085 0.000 1.190 432 D CA -0.482 53.567 54.000 0.082 0.000 0.867 432 D CB 0.929 41.773 40.800 0.073 0.000 1.050 432 D HN 0.114 nan 8.370 nan 0.000 0.491 433 L N 5.905 127.183 121.223 0.091 0.000 2.027 433 L HA -0.069 4.161 4.340 -0.184 0.000 0.206 433 L C 2.212 179.123 176.870 0.068 0.000 1.074 433 L CA 1.750 56.648 54.840 0.096 0.000 0.745 433 L CB -0.505 41.631 42.059 0.129 0.000 0.898 433 L HN 0.390 nan 8.230 nan 0.000 0.433 434 K N -0.440 119.994 120.400 0.056 0.000 2.032 434 K HA -0.185 4.024 4.320 -0.184 0.000 0.209 434 K C 1.946 178.569 176.600 0.038 0.000 1.048 434 K CA 1.530 57.840 56.287 0.038 0.000 0.927 434 K CB -0.292 32.227 32.500 0.032 0.000 0.712 434 K HN 0.451 nan 8.250 nan 0.000 0.441 435 A N 0.547 123.396 122.820 0.049 0.000 1.930 435 A HA -0.108 4.102 4.320 -0.184 0.000 0.217 435 A C 2.150 179.769 177.584 0.059 0.000 1.175 435 A CA 2.057 54.127 52.037 0.054 0.000 0.627 435 A CB -0.883 18.158 19.000 0.068 0.000 0.815 435 A HN 0.461 nan 8.150 nan 0.000 0.443 436 T N 0.350 114.944 114.554 0.066 0.000 2.821 436 T HA -0.070 4.169 4.350 -0.184 0.000 0.267 436 T C 1.765 176.491 174.700 0.044 0.000 1.046 436 T CA 1.349 63.488 62.100 0.065 0.000 1.139 436 T CB -0.412 68.502 68.868 0.077 0.000 0.871 436 T HN 0.428 nan 8.240 nan 0.000 0.454 437 I N 1.320 121.912 120.570 0.036 0.000 2.118 437 I HA -0.239 3.820 4.170 -0.184 0.000 0.241 437 I C 2.695 178.815 176.117 0.004 0.000 1.070 437 I CA 1.341 62.651 61.300 0.016 0.000 1.327 437 I CB -0.710 37.295 38.000 0.007 0.000 1.034 437 I HN 0.251 nan 8.210 nan 0.000 0.405 438 T N 0.269 114.829 114.554 0.009 0.000 2.788 438 T HA -0.112 4.127 4.350 -0.184 0.000 0.268 438 T C 1.878 176.575 174.700 -0.005 0.000 1.044 438 T CA 1.363 63.463 62.100 0.001 0.000 1.139 438 T CB -0.700 68.175 68.868 0.011 0.000 0.867 438 T HN 0.606 nan 8.240 nan 0.000 0.454 439 G N 0.984 109.791 108.800 0.011 0.000 2.418 439 G HA2 -0.167 3.683 3.960 -0.184 0.000 0.217 439 G HA3 -0.167 3.683 3.960 -0.184 0.000 0.217 439 G C 1.694 176.578 174.900 -0.027 0.000 1.158 439 G CA 0.742 45.844 45.100 0.004 0.000 0.771 439 G HN 0.429 nan 8.290 nan 0.000 0.545 440 V N 0.748 120.652 119.914 -0.016 0.000 2.343 440 V HA -0.164 3.845 4.120 -0.184 0.000 0.247 440 V C 2.688 178.742 176.094 -0.067 0.000 1.051 440 V CA 2.175 64.457 62.300 -0.030 0.000 1.036 440 V CB -0.466 31.357 31.823 -0.000 0.000 0.654 440 V HN 0.483 nan 8.190 nan 0.000 0.451 441 E N 0.250 120.416 120.200 -0.057 0.000 2.118 441 E HA -0.223 4.016 4.350 -0.184 0.000 0.195 441 E C 2.288 178.819 176.600 -0.115 0.000 0.992 441 E CA 1.326 57.682 56.400 -0.074 0.000 0.804 441 E CB -0.315 29.354 29.700 -0.052 0.000 0.741 441 E HN 0.621 nan 8.360 nan 0.000 0.458 442 A N 0.814 123.562 122.820 -0.120 0.000 1.930 442 A HA -0.117 4.092 4.320 -0.184 0.000 0.217 442 A C 2.460 179.858 177.584 -0.309 0.000 1.175 442 A CA 0.997 52.935 52.037 -0.165 0.000 0.627 442 A CB -0.399 18.532 19.000 -0.115 0.000 0.815 442 A HN 0.108 nan 8.150 nan 0.000 0.443 443 V N 0.141 119.847 119.914 -0.346 0.000 2.323 443 V HA -0.234 3.776 4.120 -0.184 0.000 0.244 443 V C 2.251 178.054 176.094 -0.485 0.000 1.041 443 V CA 2.332 64.288 62.300 -0.574 0.000 1.025 443 V CB -0.836 30.768 31.823 -0.365 0.000 0.656 443 V HN 0.677 nan 8.190 nan 0.000 0.451 444 D N 0.016 120.241 120.400 -0.291 0.000 2.123 444 D HA -0.208 4.321 4.640 -0.184 0.000 0.196 444 D C 2.150 178.273 176.300 -0.295 0.000 0.992 444 D CA 1.561 55.413 54.000 -0.247 0.000 0.833 444 D CB -0.008 40.729 40.800 -0.105 0.000 0.954 444 D HN 0.537 nan 8.370 nan 0.000 0.455 445 E N -0.402 119.652 120.200 -0.243 0.000 2.085 445 E HA -0.156 4.084 4.350 -0.184 0.000 0.194 445 E C 2.218 178.650 176.600 -0.280 0.000 0.994 445 E CA 1.220 57.493 56.400 -0.211 0.000 0.801 445 E CB 0.012 29.619 29.700 -0.154 0.000 0.743 445 E HN 0.167 nan 8.360 nan 0.000 0.453 446 S N 0.854 116.329 115.700 -0.376 0.000 2.368 446 S HA -0.147 4.212 4.470 -0.184 0.000 0.225 446 S C 2.011 176.351 174.600 -0.434 0.000 1.030 446 S CA 0.846 58.806 58.200 -0.400 0.000 0.999 446 S CB -0.255 62.530 63.200 -0.692 0.000 0.844 446 S HN 0.185 nan 8.310 nan 0.000 0.459 447 L N 1.275 122.121 121.223 -0.628 0.000 2.012 447 L HA -0.209 4.021 4.340 -0.184 0.000 0.210 447 L C 2.860 179.100 176.870 -1.050 0.000 1.073 447 L CA 1.361 55.647 54.840 -0.923 0.000 0.748 447 L CB -0.865 40.383 42.059 -1.350 0.000 0.891 447 L HN 0.338 nan 8.230 nan 0.000 0.431 448 A N 0.174 122.492 122.820 -0.836 0.000 1.908 448 A HA -0.254 3.956 4.320 -0.184 0.000 0.218 448 A C 2.336 179.783 177.584 -0.229 0.000 1.181 448 A CA 2.018 53.823 52.037 -0.387 0.000 0.627 448 A CB -0.423 18.511 19.000 -0.110 0.000 0.818 448 A HN 0.356 nan 8.150 nan 0.000 0.445 449 K N -0.557 119.712 120.400 -0.218 0.000 2.057 449 K HA -0.024 4.186 4.320 -0.184 0.000 0.207 449 K C 1.853 178.378 176.600 -0.124 0.000 1.049 449 K CA 1.381 57.590 56.287 -0.130 0.000 0.931 449 K CB -0.364 32.073 32.500 -0.104 0.000 0.714 449 K HN 0.470 nan 8.250 nan 0.000 0.440 450 L N 1.257 122.369 121.223 -0.184 0.000 2.093 450 L HA -0.175 4.055 4.340 -0.184 0.000 0.208 450 L C 2.605 179.391 176.870 -0.139 0.000 1.085 450 L CA 1.171 55.924 54.840 -0.144 0.000 0.755 450 L CB -0.396 41.566 42.059 -0.161 0.000 0.904 450 L HN 0.174 nan 8.230 nan 0.000 0.435 451 K N 0.304 120.564 120.400 -0.234 0.000 2.032 451 K HA -0.242 3.967 4.320 -0.184 0.000 0.209 451 K C 1.641 178.270 176.600 0.048 0.000 1.048 451 K CA 2.059 58.293 56.287 -0.089 0.000 0.927 451 K CB -0.109 32.391 32.500 0.001 0.000 0.712 451 K HN 0.252 nan 8.250 nan 0.000 0.441 452 D N 0.393 120.804 120.400 0.019 0.000 2.123 452 D HA -0.158 4.371 4.640 -0.184 0.000 0.196 452 D C 1.832 178.152 176.300 0.032 0.000 0.992 452 D CA 1.499 55.521 54.000 0.037 0.000 0.833 452 D CB -0.279 40.532 40.800 0.017 0.000 0.954 452 D HN 0.401 nan 8.370 nan 0.000 0.455 453 A N 0.678 123.505 122.820 0.011 0.000 1.877 453 A HA -0.135 4.074 4.320 -0.184 0.000 0.216 453 A C 2.582 180.188 177.584 0.037 0.000 1.186 453 A CA 1.307 53.352 52.037 0.014 0.000 0.620 453 A CB -0.821 18.176 19.000 -0.005 0.000 0.822 453 A HN 0.138 nan 8.150 nan 0.000 0.443 454 V N 0.854 120.804 119.914 0.059 0.000 2.282 454 V HA -0.297 3.713 4.120 -0.184 0.000 0.249 454 V C 2.208 178.363 176.094 0.101 0.000 1.057 454 V CA 2.433 64.795 62.300 0.103 0.000 1.032 454 V CB -0.894 31.048 31.823 0.198 0.000 0.645 454 V HN 0.509 nan 8.190 nan 0.000 0.447 455 D N 0.342 120.808 120.400 0.109 0.000 2.149 455 D HA -0.138 4.391 4.640 -0.184 0.000 0.198 455 D C 2.415 178.752 176.300 0.061 0.000 0.990 455 D CA 1.821 55.876 54.000 0.093 0.000 0.839 455 D CB -0.343 40.517 40.800 0.100 0.000 0.948 455 D HN 0.615 nan 8.370 nan 0.000 0.460 456 S N 0.135 115.865 115.700 0.049 0.000 2.447 456 S HA -0.104 4.255 4.470 -0.184 0.000 0.233 456 S C 1.814 176.432 174.600 0.030 0.000 1.006 456 S CA 1.051 59.271 58.200 0.034 0.000 0.957 456 S CB -0.288 62.927 63.200 0.025 0.000 0.773 456 S HN 0.190 nan 8.310 nan 0.000 0.507 457 V N -1.754 118.181 119.914 0.036 0.000 3.376 457 V HA 0.432 4.441 4.120 -0.184 0.000 0.313 457 V C 0.476 176.591 176.094 0.035 0.000 1.393 457 V CA 0.109 62.428 62.300 0.032 0.000 1.125 457 V CB -1.705 30.137 31.823 0.032 0.000 1.037 457 V HN 0.457 nan 8.190 nan 0.000 0.440 458 N N 0.930 119.653 118.700 0.038 0.000 2.727 458 N HA -0.132 4.497 4.740 -0.184 0.000 0.249 458 N C 0.424 175.955 175.510 0.036 0.000 1.048 458 N CA 1.031 54.101 53.050 0.035 0.000 0.714 458 N CB -1.129 37.373 38.487 0.024 0.000 0.959 458 N HN 0.937 nan 8.380 nan 0.000 0.544 459 G N -1.480 107.351 108.800 0.051 0.000 2.568 459 G HA2 0.696 4.545 3.960 -0.184 0.000 0.293 459 G HA3 0.696 4.545 3.960 -0.184 0.000 0.293 459 G C -0.620 174.307 174.900 0.046 0.000 1.347 459 G CA -0.147 44.986 45.100 0.055 0.000 1.039 459 G HN 0.248 nan 8.290 nan 0.000 0.523 460 V N -0.154 119.786 119.914 0.045 0.000 2.823 460 V HA 0.554 4.563 4.120 -0.184 0.000 0.312 460 V C -1.052 175.080 176.094 0.063 0.000 1.072 460 V CA -0.668 61.621 62.300 -0.019 0.000 0.937 460 V CB 1.511 33.308 31.823 -0.042 0.000 1.013 460 V HN 0.782 nan 8.190 nan 0.000 0.430 461 Y N 2.550 122.880 120.300 0.050 0.000 2.509 461 Y HA 0.889 5.328 4.550 -0.184 0.000 0.341 461 Y C -0.843 175.115 175.900 0.096 0.000 1.038 461 Y CA -1.813 56.327 58.100 0.065 0.000 1.089 461 Y CB 1.675 40.172 38.460 0.062 0.000 1.241 461 Y HN 0.578 nan 8.280 nan 0.000 0.468 462 I N 2.995 123.763 120.570 0.330 0.000 2.534 462 I HA 0.650 4.709 4.170 -0.184 0.000 0.288 462 I C -1.883 174.440 176.117 0.343 0.000 1.077 462 I CA -0.838 60.648 61.300 0.311 0.000 1.051 462 I CB 1.566 39.709 38.000 0.238 0.000 1.234 462 I HN 0.620 nan 8.210 nan 0.000 0.425 463 V N 6.509 126.679 119.914 0.427 0.000 2.540 463 V HA 0.695 4.705 4.120 -0.184 0.000 0.302 463 V C -0.126 176.199 176.094 0.385 0.000 1.035 463 V CA -0.236 62.293 62.300 0.380 0.000 0.873 463 V CB 1.779 33.844 31.823 0.404 0.000 0.992 463 V HN 0.845 nan 8.190 nan 0.000 0.428 464 T N 2.624 117.338 114.554 0.268 0.000 2.618 464 T HA 0.891 5.130 4.350 -0.184 0.000 0.293 464 T C -1.307 173.480 174.700 0.144 0.000 1.093 464 T CA 0.293 62.511 62.100 0.198 0.000 1.061 464 T CB 1.965 70.920 68.868 0.145 0.000 1.498 464 T HN 1.117 nan 8.240 nan 0.000 0.494 465 A N 0.392 123.256 122.820 0.074 0.000 2.527 465 A HA 0.671 4.880 4.320 -0.184 0.000 0.293 465 A C -0.054 177.496 177.584 -0.057 0.000 1.117 465 A CA -0.109 51.928 52.037 0.001 0.000 0.723 465 A CB 1.373 20.365 19.000 -0.014 0.000 1.313 465 A HN 0.845 nan 8.150 nan 0.000 0.411 466 D N -0.784 119.530 120.400 -0.143 0.000 2.367 466 D HA 0.209 4.738 4.640 -0.184 0.000 0.207 466 D C 0.295 176.601 176.300 0.009 0.000 1.034 466 D CA 1.312 55.252 54.000 -0.099 0.000 0.861 466 D CB -0.194 40.546 40.800 -0.101 0.000 0.943 466 D HN 0.838 nan 8.370 nan 0.000 0.515 467 H N -3.922 115.125 119.070 -0.038 0.000 2.883 467 H HA 0.541 4.986 4.556 -0.185 0.000 0.266 467 H C -0.441 174.851 175.328 -0.060 0.000 1.446 467 H CA -1.011 55.001 56.048 -0.059 0.000 1.179 467 H CB 0.642 30.312 29.762 -0.153 0.000 1.806 467 H HN 0.009 nan 8.280 nan 0.000 0.467 468 G N -0.576 108.280 108.800 0.094 0.000 2.462 468 G HA2 0.431 4.280 3.960 -0.184 0.000 0.319 468 G HA3 0.431 4.280 3.960 -0.184 0.000 0.319 468 G C -0.252 174.740 174.900 0.153 0.000 1.171 468 G CA 0.177 45.315 45.100 0.064 0.000 0.920 468 G HN 0.850 nan 8.290 nan 0.000 0.499 469 N N -1.901 116.856 118.700 0.096 0.000 2.626 469 N HA -0.157 4.472 4.740 -0.184 0.000 0.339 469 N C 2.114 177.670 175.510 0.077 0.000 0.610 469 N CA 0.979 54.099 53.050 0.117 0.000 1.434 469 N CB -0.618 37.935 38.487 0.110 0.000 1.551 469 N HN 0.415 nan 8.380 nan 0.000 1.653 470 S N 0.891 116.625 115.700 0.058 0.000 2.474 470 S HA -0.095 4.265 4.470 -0.184 0.000 0.235 470 S C 1.076 175.724 174.600 0.081 0.000 0.997 470 S CA 1.446 59.685 58.200 0.066 0.000 0.949 470 S CB -0.651 62.583 63.200 0.056 0.000 0.766 470 S HN 0.569 nan 8.310 nan 0.000 0.517 471 D N 0.707 121.155 120.400 0.081 0.000 2.371 471 D HA -0.035 4.495 4.640 -0.184 0.000 0.221 471 D C -0.064 176.294 176.300 0.096 0.000 0.986 471 D CA 0.482 54.536 54.000 0.091 0.000 0.899 471 D CB -0.213 40.636 40.800 0.082 0.000 0.902 471 D HN 0.413 nan 8.370 nan 0.000 0.530 472 D N -0.131 120.327 120.400 0.098 0.000 2.613 472 D HA 0.128 4.658 4.640 -0.184 0.000 0.230 472 D C 0.225 176.590 176.300 0.108 0.000 1.365 472 D CA -0.498 53.566 54.000 0.107 0.000 0.976 472 D CB 1.348 42.199 40.800 0.084 0.000 1.415 472 D HN -0.278 nan 8.370 nan 0.000 0.589 473 M N 1.355 121.040 119.600 0.140 0.000 2.356 473 M HA 0.403 4.772 4.480 -0.184 0.000 0.262 473 M C 0.234 176.578 176.300 0.074 0.000 1.097 473 M CA -0.146 55.230 55.300 0.127 0.000 0.991 473 M CB -0.006 32.691 32.600 0.161 0.000 1.450 473 M HN 0.398 nan 8.290 nan 0.000 0.495 474 A N 0.899 123.735 122.820 0.026 0.000 2.342 474 A HA 0.615 4.825 4.320 -0.184 0.000 0.323 474 A C -0.193 177.353 177.584 -0.064 0.000 1.125 474 A CA -0.530 51.432 52.037 -0.126 0.000 0.785 474 A CB 1.041 19.842 19.000 -0.331 0.000 1.221 474 A HN 0.385 nan 8.150 nan 0.000 0.463 475 Q N 0.923 120.680 119.800 -0.072 0.000 2.352 475 Q HA 0.416 4.645 4.340 -0.184 0.000 0.260 475 Q C -0.433 175.535 176.000 -0.053 0.000 0.976 475 Q CA 0.434 56.215 55.803 -0.036 0.000 0.881 475 Q CB 0.925 29.649 28.738 -0.023 0.000 1.235 475 Q HN 0.664 nan 8.270 nan 0.000 0.419 476 R N 0.980 121.467 120.500 -0.022 0.000 2.795 476 R HA 0.231 4.461 4.340 -0.184 0.000 0.275 476 R C -1.006 175.291 176.300 -0.005 0.000 0.981 476 R CA -0.938 55.151 56.100 -0.019 0.000 0.917 476 R CB 1.172 31.470 30.300 -0.004 0.000 1.202 476 R HN 0.702 nan 8.270 nan 0.000 0.469 477 D N 0.572 120.970 120.400 -0.003 0.000 2.414 477 D HA 0.029 4.558 4.640 -0.184 0.000 0.259 477 D C 0.401 176.707 176.300 0.009 0.000 1.269 477 D CA -0.412 53.590 54.000 0.003 0.000 1.028 477 D CB 0.617 41.419 40.800 0.002 0.000 1.093 477 D HN 0.325 nan 8.370 nan 0.000 0.545 478 K N -1.007 119.400 120.400 0.011 0.000 2.211 478 K HA -0.119 4.090 4.320 -0.184 0.000 0.204 478 K C 1.380 177.988 176.600 0.014 0.000 1.047 478 K CA 1.149 57.445 56.287 0.014 0.000 0.935 478 K CB -0.022 32.487 32.500 0.014 0.000 0.728 478 K HN 0.347 nan 8.250 nan 0.000 0.452 479 K N -0.791 119.617 120.400 0.013 0.000 2.404 479 K HA 0.084 4.294 4.320 -0.184 0.000 0.194 479 K C 0.784 177.393 176.600 0.016 0.000 1.023 479 K CA 0.572 56.867 56.287 0.014 0.000 1.094 479 K CB 0.925 33.433 32.500 0.013 0.000 0.841 479 K HN 0.290 nan 8.250 nan 0.000 0.523 480 G N 2.711 111.521 108.800 0.015 0.000 2.143 480 G HA2 -0.314 3.536 3.960 -0.184 0.000 0.249 480 G HA3 -0.314 3.536 3.960 -0.184 0.000 0.249 480 G C -0.049 174.865 174.900 0.024 0.000 0.981 480 G CA 0.093 45.204 45.100 0.019 0.000 0.665 480 G HN 0.317 nan 8.290 nan 0.000 0.528 481 K N 1.229 121.640 120.400 0.018 0.000 2.339 481 K HA 0.430 4.639 4.320 -0.184 0.000 0.286 481 K C -2.253 174.347 176.600 -0.001 0.000 1.050 481 K CA -1.868 54.432 56.287 0.021 0.000 0.956 481 K CB 0.810 33.320 32.500 0.017 0.000 0.990 481 K HN 0.012 nan 8.250 nan 0.000 0.475 482 P HA -0.046 nan 4.420 nan 0.000 0.265 482 P C -0.676 176.570 177.300 -0.090 0.000 1.193 482 P CA 0.547 63.583 63.100 -0.106 0.000 0.765 482 P CB 0.512 32.073 31.700 -0.231 0.000 0.823 483 M N 3.096 122.638 119.600 -0.097 0.000 2.216 483 M HA 0.263 4.632 4.480 -0.184 0.000 0.356 483 M C 0.526 176.776 176.300 -0.083 0.000 1.205 483 M CA 0.329 55.589 55.300 -0.066 0.000 1.122 483 M CB 0.780 33.352 32.600 -0.047 0.000 1.571 483 M HN 0.156 nan 8.290 nan 0.000 0.464 484 K N 1.271 121.640 120.400 -0.052 0.000 2.318 484 K HA 0.342 4.552 4.320 -0.184 0.000 0.249 484 K C -0.977 175.607 176.600 -0.027 0.000 0.942 484 K CA -1.034 55.228 56.287 -0.043 0.000 0.808 484 K CB 1.556 34.043 32.500 -0.022 0.000 1.189 484 K HN 0.636 nan 8.250 nan 0.000 0.428 485 D N -0.283 120.105 120.400 -0.021 0.000 2.414 485 D HA 0.057 4.587 4.640 -0.184 0.000 0.259 485 D C 1.117 177.411 176.300 -0.010 0.000 1.269 485 D CA -0.494 53.497 54.000 -0.015 0.000 1.028 485 D CB 0.152 40.944 40.800 -0.012 0.000 1.093 485 D HN 0.529 nan 8.370 nan 0.000 0.545 486 G N -1.104 107.690 108.800 -0.010 0.000 2.559 486 G HA2 -0.211 3.639 3.960 -0.184 0.000 0.216 486 G HA3 -0.211 3.639 3.960 -0.184 0.000 0.216 486 G C 0.913 175.812 174.900 -0.003 0.000 1.126 486 G CA 0.087 45.182 45.100 -0.008 0.000 0.778 486 G HN 0.449 nan 8.290 nan 0.000 0.543 487 N N 0.447 119.147 118.700 0.000 0.000 2.336 487 N HA 0.096 4.725 4.740 -0.184 0.000 0.189 487 N C 1.712 177.229 175.510 0.011 0.000 1.113 487 N CA 0.825 53.878 53.050 0.006 0.000 0.858 487 N CB 0.432 38.923 38.487 0.007 0.000 0.970 487 N HN 0.373 nan 8.380 nan 0.000 0.471 488 G N 0.694 109.500 108.800 0.010 0.000 2.159 488 G HA2 -0.248 3.601 3.960 -0.184 0.000 0.256 488 G HA3 -0.248 3.601 3.960 -0.184 0.000 0.256 488 G C -0.184 174.732 174.900 0.027 0.000 0.977 488 G CA -0.315 44.796 45.100 0.018 0.000 0.652 488 G HN 0.268 nan 8.290 nan 0.000 0.531 489 N N 0.064 118.776 118.700 0.019 0.000 2.479 489 N HA 0.434 5.063 4.740 -0.184 0.000 0.285 489 N C 0.457 175.960 175.510 -0.010 0.000 1.075 489 N CA -0.186 52.880 53.050 0.026 0.000 0.967 489 N CB 2.150 40.653 38.487 0.027 0.000 1.137 489 N HN 0.270 nan 8.380 nan 0.000 0.472 490 V N 2.895 122.786 119.914 -0.038 0.000 2.788 490 V HA -0.006 4.004 4.120 -0.184 0.000 0.307 490 V C 0.153 176.186 176.094 -0.101 0.000 1.069 490 V CA -0.076 62.125 62.300 -0.164 0.000 1.173 490 V CB 0.088 31.617 31.823 -0.491 0.000 0.925 490 V HN 0.426 nan 8.190 nan 0.000 0.492 491 L N 8.848 130.011 121.223 -0.100 0.000 2.369 491 L HA 0.319 4.548 4.340 -0.184 0.000 0.279 491 L C -2.117 174.720 176.870 -0.055 0.000 1.108 491 L CA -1.547 53.261 54.840 -0.053 0.000 0.852 491 L CB 0.685 42.721 42.059 -0.038 0.000 1.169 491 L HN 0.545 nan 8.230 nan 0.000 0.452 492 P HA 0.008 nan 4.420 nan 0.000 0.268 492 P C -0.663 176.653 177.300 0.026 0.000 1.205 492 P CA -0.330 62.776 63.100 0.009 0.000 0.771 492 P CB 0.682 32.407 31.700 0.041 0.000 0.858 493 L N 4.166 125.410 121.223 0.035 0.000 2.260 493 L HA 0.259 4.488 4.340 -0.184 0.000 0.289 493 L C 1.094 178.015 176.870 0.086 0.000 1.057 493 L CA 0.591 55.465 54.840 0.056 0.000 0.811 493 L CB 0.300 42.390 42.059 0.052 0.000 1.184 493 L HN 0.415 nan 8.230 nan 0.000 0.429 494 T N -0.944 113.674 114.554 0.107 0.000 3.060 494 T HA 0.155 4.394 4.350 -0.184 0.000 0.249 494 T C 0.835 175.661 174.700 0.211 0.000 1.079 494 T CA 0.346 62.541 62.100 0.158 0.000 1.013 494 T CB -0.208 68.759 68.868 0.166 0.000 0.975 494 T HN 0.609 nan 8.240 nan 0.000 0.518 495 S N 0.423 116.209 115.700 0.144 0.000 2.713 495 S HA 0.412 4.771 4.470 -0.184 0.000 0.277 495 S C -0.077 174.598 174.600 0.126 0.000 1.168 495 S CA -0.939 57.332 58.200 0.118 0.000 0.994 495 S CB 0.273 63.516 63.200 0.072 0.000 1.054 495 S HN 0.538 nan 8.310 nan 0.000 0.555 496 H N 0.092 119.221 119.070 0.098 0.000 2.730 496 H HA 0.393 4.838 4.556 -0.185 0.000 0.376 496 H C 0.884 176.254 175.328 0.069 0.000 1.299 496 H CA 0.023 56.118 56.048 0.079 0.000 1.447 496 H CB 0.506 30.296 29.762 0.046 0.000 1.493 496 H HN 0.875 nan 8.280 nan 0.000 0.619 497 T N -1.289 113.397 114.554 0.219 0.000 2.919 497 T HA 0.291 4.530 4.350 -0.184 0.000 0.282 497 T C 0.337 175.057 174.700 0.034 0.000 1.020 497 T CA -0.956 61.203 62.100 0.098 0.000 0.994 497 T CB 0.908 69.819 68.868 0.071 0.000 1.180 497 T HN 0.246 nan 8.240 nan 0.000 0.566 498 L N 1.246 122.412 121.223 -0.095 0.000 2.685 498 L HA 0.364 4.593 4.340 -0.184 0.000 0.233 498 L C 1.042 177.728 176.870 -0.306 0.000 1.173 498 L CA 0.199 54.813 54.840 -0.377 0.000 0.961 498 L CB -0.649 41.071 42.059 -0.565 0.000 1.217 498 L HN 0.620 nan 8.230 nan 0.000 0.478 499 S N 1.009 116.661 115.700 -0.080 0.000 2.579 499 S HA 0.233 4.592 4.470 -0.184 0.000 0.275 499 S C -2.025 172.596 174.600 0.035 0.000 1.345 499 S CA -0.773 57.419 58.200 -0.013 0.000 1.031 499 S CB 0.316 63.534 63.200 0.029 0.000 0.892 499 S HN 0.079 nan 8.310 nan 0.000 0.529 500 P HA 0.275 nan 4.420 nan 0.000 0.273 500 P C -0.747 176.582 177.300 0.049 0.000 1.250 500 P CA -0.489 62.646 63.100 0.059 0.000 0.793 500 P CB 0.264 31.988 31.700 0.040 0.000 1.011 501 V N -4.217 115.714 119.914 0.029 0.000 2.864 501 V HA 0.692 4.701 4.120 -0.184 0.000 0.314 501 V C -2.628 173.464 176.094 -0.003 0.000 1.073 501 V CA -2.981 59.337 62.300 0.030 0.000 0.956 501 V CB 1.715 33.551 31.823 0.021 0.000 1.023 501 V HN 0.410 nan 8.190 nan 0.000 0.435 502 P HA 0.415 nan 4.420 nan 0.000 0.276 502 P C -0.995 176.214 177.300 -0.151 0.000 1.244 502 P CA -0.298 62.757 63.100 -0.076 0.000 0.801 502 P CB 1.673 33.391 31.700 0.030 0.000 1.006 503 V N 2.083 121.787 119.914 -0.351 0.000 2.524 503 V HA 0.371 4.380 4.120 -0.184 0.000 0.297 503 V C -0.511 175.491 176.094 -0.153 0.000 1.035 503 V CA -0.274 61.940 62.300 -0.145 0.000 0.867 503 V CB 0.902 32.662 31.823 -0.105 0.000 1.004 503 V HN 0.349 nan 8.190 nan 0.000 0.426 504 F N 5.343 125.473 119.950 0.299 0.000 2.469 504 F HA 0.784 5.200 4.527 -0.185 0.000 0.332 504 F C 0.229 176.199 175.800 0.282 0.000 1.103 504 F CA -0.809 57.420 58.000 0.380 0.000 0.979 504 F CB 1.834 41.108 39.000 0.456 0.000 1.137 504 F HN 0.469 nan 8.300 nan 0.000 0.463 505 I N -0.101 120.660 120.570 0.319 0.000 2.892 505 I HA 1.093 5.152 4.170 -0.184 0.000 0.306 505 I C -0.184 175.651 176.117 -0.469 0.000 1.078 505 I CA -0.628 60.626 61.300 -0.077 0.000 1.032 505 I CB 2.255 40.186 38.000 -0.116 0.000 1.229 505 I HN 0.706 nan 8.210 nan 0.000 0.435 506 G N 1.553 109.720 108.800 -1.054 0.000 2.335 506 G HA2 0.630 4.479 3.960 -0.184 0.000 0.291 506 G HA3 0.630 4.479 3.960 -0.184 0.000 0.291 506 G C -0.573 173.800 174.900 -0.878 0.000 1.261 506 G CA -0.101 44.419 45.100 -0.966 0.000 0.871 506 G HN 1.855 nan 8.290 nan 0.000 0.491 507 G N -2.110 106.515 108.800 -0.292 0.000 2.674 507 G HA2 0.451 4.301 3.960 -0.184 0.000 0.686 507 G HA3 0.451 4.301 3.960 -0.184 0.000 0.686 507 G C 0.897 175.802 174.900 0.008 0.000 1.195 507 G CA 0.834 45.934 45.100 -0.001 0.000 0.776 507 G HN 2.190 nan 8.290 nan 0.000 0.654 508 A N 0.355 123.213 122.820 0.064 0.000 1.986 508 A HA 0.216 4.425 4.320 -0.184 0.000 0.220 508 A C 2.656 180.251 177.584 0.019 0.000 1.171 508 A CA 2.719 54.784 52.037 0.047 0.000 0.640 508 A CB -0.529 18.504 19.000 0.055 0.000 0.811 508 A HN 2.351 nan 8.150 nan 0.000 0.451 509 G N -1.424 107.381 108.800 0.008 0.000 2.920 509 G HA2 0.294 4.144 3.960 -0.184 0.000 0.208 509 G HA3 0.294 4.144 3.960 -0.184 0.000 0.208 509 G C 0.442 175.323 174.900 -0.032 0.000 1.159 509 G CA 0.098 45.195 45.100 -0.005 0.000 0.784 509 G HN 0.433 nan 8.290 nan 0.000 0.535 510 L N 1.755 122.942 121.223 -0.059 0.000 2.369 510 L HA 0.248 4.477 4.340 -0.184 0.000 0.279 510 L C 0.103 176.939 176.870 -0.056 0.000 1.108 510 L CA -0.970 53.814 54.840 -0.094 0.000 0.852 510 L CB 0.515 42.461 42.059 -0.188 0.000 1.169 510 L HN -0.018 nan 8.230 nan 0.000 0.452 511 D N 7.169 127.535 120.400 -0.056 0.000 2.531 511 D HA -0.032 4.497 4.640 -0.184 0.000 0.239 511 D C -1.717 174.572 176.300 -0.018 0.000 1.144 511 D CA -0.792 53.185 54.000 -0.039 0.000 0.869 511 D CB 1.546 42.312 40.800 -0.057 0.000 1.160 511 D HN 0.447 nan 8.370 nan 0.000 0.484 512 P HA -0.006 nan 4.420 nan 0.000 0.234 512 P C 0.835 178.133 177.300 -0.004 0.000 1.167 512 P CA 0.654 63.766 63.100 0.020 0.000 0.763 512 P CB 0.210 31.917 31.700 0.012 0.000 0.835 513 R N -0.947 119.532 120.500 -0.036 0.000 2.275 513 R HA 0.111 4.341 4.340 -0.184 0.000 0.199 513 R C 0.297 176.510 176.300 -0.144 0.000 0.989 513 R CA 0.030 56.081 56.100 -0.082 0.000 1.016 513 R CB -0.145 30.110 30.300 -0.075 0.000 0.918 513 R HN 0.060 nan 8.270 nan 0.000 0.473 514 V N 1.637 121.498 119.914 -0.087 0.000 2.508 514 V HA 0.347 4.356 4.120 -0.184 0.000 0.281 514 V C 0.244 176.306 176.094 -0.053 0.000 1.041 514 V CA -0.091 62.146 62.300 -0.106 0.000 1.016 514 V CB 1.005 32.784 31.823 -0.074 0.000 0.984 514 V HN 0.274 nan 8.190 nan 0.000 0.478 515 A N 6.518 129.240 122.820 -0.165 0.000 2.587 515 A HA 0.808 5.018 4.320 -0.184 0.000 0.293 515 A C -0.619 177.018 177.584 0.088 0.000 1.087 515 A CA -0.911 51.109 52.037 -0.028 0.000 0.692 515 A CB 1.544 20.486 19.000 -0.096 0.000 1.291 515 A HN 0.592 nan 8.150 nan 0.000 0.407 516 M N 1.757 121.451 119.600 0.156 0.000 2.246 516 M HA 0.158 4.527 4.480 -0.184 0.000 0.350 516 M C 0.614 177.065 176.300 0.251 0.000 1.406 516 M CA 0.502 55.898 55.300 0.159 0.000 1.089 516 M CB -0.331 32.318 32.600 0.080 0.000 1.782 516 M HN 0.684 nan 8.290 nan 0.000 0.457 517 R N 1.376 122.016 120.500 0.233 0.000 2.585 517 R HA 0.031 4.260 4.340 -0.184 0.000 0.275 517 R C 1.212 177.521 176.300 0.015 0.000 1.018 517 R CA 0.451 56.596 56.100 0.075 0.000 1.072 517 R CB 0.140 30.435 30.300 -0.009 0.000 0.953 517 R HN 0.758 nan 8.270 nan 0.000 0.419 518 T N -2.644 111.891 114.554 -0.031 0.000 3.105 518 T HA 0.004 4.243 4.350 -0.184 0.000 0.253 518 T C 0.431 175.102 174.700 -0.048 0.000 1.047 518 T CA -0.187 61.898 62.100 -0.025 0.000 0.944 518 T CB 0.077 68.941 68.868 -0.007 0.000 1.016 518 T HN 0.647 nan 8.240 nan 0.000 0.544 519 D N 1.270 121.626 120.400 -0.072 0.000 2.525 519 D HA 0.151 4.680 4.640 -0.184 0.000 0.229 519 D C 0.288 176.554 176.300 -0.056 0.000 1.202 519 D CA -0.488 53.471 54.000 -0.068 0.000 0.828 519 D CB -0.286 40.460 40.800 -0.091 0.000 1.008 519 D HN 0.424 nan 8.370 nan 0.000 0.493 520 L N 1.324 122.518 121.223 -0.048 0.000 2.732 520 L HA 0.257 4.487 4.340 -0.184 0.000 0.246 520 L C -1.543 175.302 176.870 -0.042 0.000 1.407 520 L CA -1.223 53.592 54.840 -0.043 0.000 0.861 520 L CB 1.662 43.697 42.059 -0.039 0.000 1.161 520 L HN -0.186 nan 8.230 nan 0.000 0.510 521 P HA -0.126 nan 4.420 nan 0.000 0.222 521 P C 1.030 178.309 177.300 -0.034 0.000 1.147 521 P CA 0.814 63.894 63.100 -0.034 0.000 0.790 521 P CB 0.460 32.144 31.700 -0.027 0.000 0.780 522 A N -0.720 122.078 122.820 -0.036 0.000 2.379 522 A HA 0.535 4.744 4.320 -0.184 0.000 0.236 522 A C 1.144 178.701 177.584 -0.045 0.000 1.272 522 A CA -0.085 51.929 52.037 -0.038 0.000 0.886 522 A CB -0.689 18.288 19.000 -0.038 0.000 0.962 522 A HN 0.251 nan 8.150 nan 0.000 0.504 523 A N -0.253 122.538 122.820 -0.047 0.000 2.507 523 A HA 0.521 4.731 4.320 -0.184 0.000 0.235 523 A C 0.804 178.355 177.584 -0.055 0.000 1.070 523 A CA 0.645 52.651 52.037 -0.052 0.000 0.768 523 A CB -0.061 18.908 19.000 -0.053 0.000 1.011 523 A HN 1.004 nan 8.150 nan 0.000 0.502 524 G N -0.963 107.801 108.800 -0.060 0.000 3.105 524 G HA2 0.462 4.311 3.960 -0.184 0.000 0.277 524 G HA3 0.462 4.311 3.960 -0.184 0.000 0.277 524 G C 0.585 175.448 174.900 -0.062 0.000 1.375 524 G CA -0.521 44.543 45.100 -0.060 0.000 0.962 524 G HN 0.619 nan 8.290 nan 0.000 0.541 525 L N 0.256 121.442 121.223 -0.061 0.000 2.081 525 L HA -0.183 4.046 4.340 -0.184 0.000 0.212 525 L C 3.224 180.036 176.870 -0.096 0.000 1.080 525 L CA 1.783 56.583 54.840 -0.066 0.000 0.754 525 L CB -0.508 41.506 42.059 -0.075 0.000 0.893 525 L HN 0.589 nan 8.230 nan 0.000 0.433 526 A N 0.389 123.134 122.820 -0.124 0.000 2.019 526 A HA -0.207 4.003 4.320 -0.184 0.000 0.219 526 A C 1.918 179.410 177.584 -0.153 0.000 1.164 526 A CA 2.007 53.941 52.037 -0.171 0.000 0.644 526 A CB -0.707 18.184 19.000 -0.180 0.000 0.805 526 A HN 0.511 nan 8.150 nan 0.000 0.449 527 N N -0.267 118.373 118.700 -0.101 0.000 2.381 527 N HA -0.046 4.583 4.740 -0.184 0.000 0.182 527 N C 1.241 176.715 175.510 -0.059 0.000 1.025 527 N CA 1.054 54.060 53.050 -0.073 0.000 0.888 527 N CB -0.208 38.248 38.487 -0.052 0.000 0.965 527 N HN 0.265 nan 8.380 nan 0.000 0.438 528 V N 0.470 120.360 119.914 -0.040 0.000 2.515 528 V HA -0.210 3.799 4.120 -0.184 0.000 0.250 528 V C 1.964 178.040 176.094 -0.031 0.000 1.058 528 V CA 1.717 64.038 62.300 0.035 0.000 1.064 528 V CB -0.928 30.964 31.823 0.115 0.000 0.675 528 V HN 0.417 nan 8.190 nan 0.000 0.461 529 T N 0.950 115.391 114.554 -0.189 0.000 2.622 529 T HA -0.220 4.019 4.350 -0.184 0.000 0.266 529 T C 2.100 176.399 174.700 -0.668 0.000 1.047 529 T CA 1.780 63.529 62.100 -0.585 0.000 1.159 529 T CB -0.548 68.097 68.868 -0.371 0.000 0.863 529 T HN 0.569 nan 8.240 nan 0.000 0.422 530 A N 1.444 124.130 122.820 -0.224 0.000 1.972 530 A HA -0.112 4.097 4.320 -0.184 0.000 0.219 530 A C 2.543 180.053 177.584 -0.123 0.000 1.169 530 A CA 1.982 53.947 52.037 -0.120 0.000 0.635 530 A CB -1.295 17.701 19.000 -0.006 0.000 0.810 530 A HN 0.521 nan 8.150 nan 0.000 0.446 531 T N 0.503 114.998 114.554 -0.099 0.000 2.652 531 T HA -0.193 4.046 4.350 -0.184 0.000 0.267 531 T C 1.586 176.322 174.700 0.059 0.000 1.039 531 T CA 1.843 63.942 62.100 -0.002 0.000 1.153 531 T CB -0.653 68.246 68.868 0.051 0.000 0.863 531 T HN 0.794 nan 8.240 nan 0.000 0.428 532 F N 0.820 120.837 119.950 0.111 0.000 2.325 532 F HA 0.245 4.661 4.527 -0.184 0.000 0.299 532 F C 1.949 177.835 175.800 0.143 0.000 1.090 532 F CA 0.206 58.282 58.000 0.128 0.000 1.392 532 F CB -0.892 38.209 39.000 0.169 0.000 1.053 532 F HN 0.045 nan 8.300 nan 0.000 0.521 533 I N 1.598 122.150 120.570 -0.030 0.000 2.179 533 I HA -0.293 3.766 4.170 -0.184 0.000 0.242 533 I C 2.141 178.366 176.117 0.178 0.000 1.088 533 I CA 1.779 63.145 61.300 0.110 0.000 1.357 533 I CB -0.814 37.148 38.000 -0.062 0.000 1.051 533 I HN 0.270 nan 8.210 nan 0.000 0.409 534 N N 0.857 119.605 118.700 0.079 0.000 2.061 534 N HA -0.202 4.428 4.740 -0.184 0.000 0.193 534 N C 1.948 177.429 175.510 -0.048 0.000 1.030 534 N CA 1.167 54.220 53.050 0.006 0.000 0.856 534 N CB -0.188 38.275 38.487 -0.041 0.000 1.023 534 N HN 0.269 nan 8.380 nan 0.000 0.424 535 L N 0.858 122.101 121.223 0.032 0.000 2.131 535 L HA -0.150 4.079 4.340 -0.184 0.000 0.210 535 L C 2.023 178.933 176.870 0.067 0.000 1.092 535 L CA 0.788 55.647 54.840 0.031 0.000 0.759 535 L CB -0.326 41.784 42.059 0.085 0.000 0.903 535 L HN 0.247 nan 8.230 nan 0.000 0.435 536 L N -0.494 120.834 121.223 0.175 0.000 2.376 536 L HA 0.016 4.245 4.340 -0.184 0.000 0.219 536 L C 1.321 178.239 176.870 0.079 0.000 1.133 536 L CA 0.781 55.762 54.840 0.235 0.000 0.816 536 L CB -0.277 42.047 42.059 0.442 0.000 0.933 536 L HN 0.519 nan 8.230 nan 0.000 0.449 537 G N -0.986 107.779 108.800 -0.058 0.000 2.141 537 G HA2 -0.214 3.635 3.960 -0.184 0.000 0.164 537 G HA3 -0.214 3.635 3.960 -0.184 0.000 0.164 537 G C -0.254 174.317 174.900 -0.548 0.000 1.009 537 G CA -0.711 44.191 45.100 -0.330 0.000 0.677 537 G HN 0.107 nan 8.290 nan 0.000 0.508 538 F N 0.517 120.522 119.950 0.090 0.000 2.563 538 F HA 0.606 5.023 4.527 -0.184 0.000 0.316 538 F C 0.409 176.280 175.800 0.118 0.000 1.076 538 F CA -1.249 56.807 58.000 0.093 0.000 0.921 538 F CB 1.331 40.357 39.000 0.044 0.000 1.209 538 F HN -0.130 nan 8.300 nan 0.000 0.462 539 E N 1.489 121.844 120.200 0.258 0.000 2.360 539 E HA 0.361 4.600 4.350 -0.184 0.000 0.269 539 E C -0.165 176.436 176.600 0.001 0.000 1.022 539 E CA -0.194 56.272 56.400 0.110 0.000 0.887 539 E CB 1.253 30.952 29.700 -0.001 0.000 0.990 539 E HN 0.659 nan 8.360 nan 0.000 0.426 540 A N 4.980 127.759 122.820 -0.069 0.000 2.386 540 A HA 0.361 4.571 4.320 -0.184 0.000 0.248 540 A C -2.030 175.315 177.584 -0.397 0.000 1.082 540 A CA -1.171 50.708 52.037 -0.263 0.000 0.789 540 A CB -0.325 18.573 19.000 -0.170 0.000 1.025 540 A HN 0.329 nan 8.150 nan 0.000 0.490 541 P HA -0.005 nan 4.420 nan 0.000 0.265 541 P C 0.705 177.793 177.300 -0.353 0.000 1.187 541 P CA 0.116 62.792 63.100 -0.707 0.000 0.766 541 P CB 0.490 31.408 31.700 -1.304 0.000 0.820 542 E N 2.123 122.217 120.200 -0.178 0.000 2.160 542 E HA -0.248 3.991 4.350 -0.184 0.000 0.195 542 E C 0.795 177.384 176.600 -0.018 0.000 0.991 542 E CA 1.439 57.793 56.400 -0.076 0.000 0.810 542 E CB -0.001 29.672 29.700 -0.045 0.000 0.742 542 E HN 0.505 nan 8.360 nan 0.000 0.466 543 D N -0.839 119.573 120.400 0.021 0.000 2.340 543 D HA -0.110 4.419 4.640 -0.184 0.000 0.220 543 D C -0.053 176.356 176.300 0.182 0.000 1.039 543 D CA -0.040 54.011 54.000 0.086 0.000 0.866 543 D CB -0.475 40.382 40.800 0.095 0.000 0.913 543 D HN 0.075 nan 8.370 nan 0.000 0.523 544 Y N 2.015 122.258 120.300 -0.094 0.000 2.480 544 Y HA 0.136 4.575 4.550 -0.184 0.000 0.338 544 Y C 1.277 177.122 175.900 -0.093 0.000 1.220 544 Y CA -0.879 57.155 58.100 -0.109 0.000 1.430 544 Y CB 0.291 38.656 38.460 -0.159 0.000 1.311 544 Y HN -0.138 nan 8.280 nan 0.000 0.575 545 E N 4.448 124.648 120.200 -0.001 0.000 2.481 545 E HA 0.005 4.244 4.350 -0.184 0.000 0.263 545 E C -2.269 174.329 176.600 -0.003 0.000 0.992 545 E CA -1.441 54.942 56.400 -0.028 0.000 0.938 545 E CB -0.172 29.480 29.700 -0.079 0.000 0.933 545 E HN 0.293 nan 8.360 nan 0.000 0.453 546 P HA -0.076 nan 4.420 nan 0.000 0.264 546 P C 0.091 177.389 177.300 -0.002 0.000 1.183 546 P CA 0.185 63.284 63.100 -0.002 0.000 0.763 546 P CB 0.491 32.186 31.700 -0.009 0.000 0.807 547 S N 2.195 117.902 115.700 0.012 0.000 2.558 547 S HA 0.011 4.370 4.470 -0.184 0.000 0.291 547 S C 1.532 176.148 174.600 0.026 0.000 1.306 547 S CA -0.357 57.853 58.200 0.017 0.000 1.056 547 S CB -0.251 62.974 63.200 0.041 0.000 0.836 547 S HN 0.316 nan 8.310 nan 0.000 0.504 548 L N 4.140 125.377 121.223 0.023 0.000 2.465 548 L HA 0.166 4.395 4.340 -0.184 0.000 0.224 548 L C 0.814 177.728 176.870 0.073 0.000 1.145 548 L CA 0.391 55.247 54.840 0.028 0.000 0.834 548 L CB -0.603 41.462 42.059 0.010 0.000 0.944 548 L HN 0.676 nan 8.230 nan 0.000 0.451 549 I N -3.469 117.156 120.570 0.092 0.000 2.910 549 I HA 0.563 4.623 4.170 -0.184 0.000 0.310 549 I C -0.534 175.713 176.117 0.216 0.000 1.043 549 I CA -0.969 60.411 61.300 0.133 0.000 1.053 549 I CB 1.926 39.957 38.000 0.053 0.000 1.242 549 I HN -0.116 nan 8.210 nan 0.000 0.452 550 Y N 1.722 122.039 120.300 0.027 0.000 2.689 550 Y HA 0.794 5.234 4.550 -0.185 0.000 0.333 550 Y C -1.795 174.129 175.900 0.039 0.000 1.190 550 Y CA -1.662 56.461 58.100 0.040 0.000 1.063 550 Y CB 0.949 39.428 38.460 0.032 0.000 1.294 550 Y HN 0.336 nan 8.280 nan 0.000 0.466 551 V N 2.855 122.713 119.914 -0.093 0.000 2.311 551 V HA 0.282 4.291 4.120 -0.184 0.000 0.275 551 V C -0.008 175.961 176.094 -0.207 0.000 1.022 551 V CA -0.774 61.420 62.300 -0.176 0.000 0.830 551 V CB 0.487 32.317 31.823 0.013 0.000 1.012 551 V HN 0.831 nan 8.190 nan 0.000 0.452 552 E N 0.000 119.957 120.200 -0.404 0.000 2.725 552 E HA 0.000 4.239 4.350 -0.184 0.000 0.291 552 E CA 0.000 56.291 56.400 -0.181 0.000 0.976 552 E CB 0.000 29.592 29.700 -0.181 0.000 0.812 552 E HN 0.000 nan 8.360 nan 0.000 0.440