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 1zb7_1_A DATA FIRST_RESID 2 DATA SEQUENCE PVNIKNFNYN DPINNDDIIM MEPFNDPGPG TYYKAFRIID RIWIVPERFT DATA SEQUENCE YXXXXXXXXX XXXXXXKDVY EYYDPTYLKT DAEKDKFLKT MIKLFNRINS DATA SEQUENCE KPSGQRLLDM IVDAIPYLGN ASTPPDKFAA NVANVSINKK IIQPGAEDQI DATA SEQUENCE KGLMTNLIIF GPGPVLSDNF TDSMIMNGHS PISEGFGARM MIRFCPSCLN DATA SEQUENCE VFNNVQENKX XXIFSRRAYF ADPALTLMHE LIHVLHGLYG IKISNLPITP DATA SEQUENCE XXXXXFMQHS DPVQAEELYT FGGHDPSVIS PSTDMNIYNK ALQNFQDIAN DATA SEQUENCE RLNIVSSAQG SGIDISLYKQ IYKNKYDFVE DPNGKYSVDK DKFDKLYKAL DATA SEQUENCE MFGFTETNLA GEYGIKTRYS YFSEYLPPIK TEKLLDNTIY TQNEGFNIAS DATA SEQUENCE KNLKTEFNGQ NKAVNKEAYE EISLEHLVIY RIAMCKP 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.294 177.300 -0.011 0.000 1.155 2 P CA 0.000 63.101 63.100 0.002 0.000 0.800 2 P CB 0.000 31.704 31.700 0.007 0.000 0.726 3 V N 2.479 122.385 119.914 -0.013 0.000 2.788 3 V HA 0.042 4.162 4.120 -0.001 0.000 0.307 3 V C 0.831 176.902 176.094 -0.039 0.000 1.069 3 V CA 0.017 62.297 62.300 -0.032 0.000 1.173 3 V CB 0.465 32.268 31.823 -0.034 0.000 0.925 3 V HN 0.678 nan 8.190 nan 0.000 0.492 4 N N 5.044 123.710 118.700 -0.057 0.000 2.514 4 N HA 0.279 5.018 4.740 -0.001 0.000 0.277 4 N C -0.894 174.563 175.510 -0.089 0.000 1.126 4 N CA -0.352 52.657 53.050 -0.067 0.000 0.978 4 N CB 0.754 39.196 38.487 -0.074 0.000 1.106 4 N HN 0.546 nan 8.380 nan 0.000 0.461 5 I N 2.643 123.163 120.570 -0.083 0.000 2.382 5 I HA 0.207 4.376 4.170 -0.001 0.000 0.286 5 I C 0.260 176.301 176.117 -0.126 0.000 1.002 5 I CA -0.743 60.498 61.300 -0.099 0.000 1.135 5 I CB 1.664 39.635 38.000 -0.048 0.000 1.288 5 I HN 0.348 nan 8.210 nan 0.000 0.448 6 K N 5.544 125.838 120.400 -0.176 0.000 2.205 6 K HA 0.292 4.612 4.320 -0.001 0.000 0.279 6 K C -0.289 176.076 176.600 -0.391 0.000 1.027 6 K CA -0.582 55.512 56.287 -0.322 0.000 0.932 6 K CB 0.771 33.002 32.500 -0.448 0.000 1.032 6 K HN 0.479 nan 8.250 nan 0.000 0.466 7 N N 2.908 121.364 118.700 -0.406 0.000 2.529 7 N HA 0.303 5.042 4.740 -0.001 0.000 0.278 7 N C -1.035 174.170 175.510 -0.508 0.000 1.146 7 N CA 0.239 53.106 53.050 -0.305 0.000 0.980 7 N CB 0.490 38.875 38.487 -0.169 0.000 1.124 7 N HN 0.309 nan 8.380 nan 0.000 0.458 8 F N -0.112 119.821 119.950 -0.027 0.000 2.631 8 F HA 0.347 4.874 4.527 -0.001 0.000 0.308 8 F C 0.075 175.843 175.800 -0.052 0.000 1.097 8 F CA -0.938 57.054 58.000 -0.014 0.000 0.952 8 F CB 1.521 40.504 39.000 -0.028 0.000 1.307 8 F HN 0.184 nan 8.300 nan 0.000 0.450 9 N N 0.914 119.742 118.700 0.213 0.000 2.405 9 N HA 0.117 4.857 4.740 -0.001 0.000 0.299 9 N C 0.416 175.994 175.510 0.114 0.000 1.075 9 N CA -0.546 52.580 53.050 0.126 0.000 0.884 9 N CB 1.541 40.102 38.487 0.124 0.000 1.194 9 N HN 0.728 nan 8.380 nan 0.000 0.491 10 Y N 2.777 123.048 120.300 -0.049 0.000 2.181 10 Y HA -0.275 4.274 4.550 -0.001 0.000 0.284 10 Y C 1.859 177.892 175.900 0.222 0.000 1.179 10 Y CA 2.113 60.221 58.100 0.014 0.000 1.179 10 Y CB 0.016 38.481 38.460 0.008 0.000 0.973 10 Y HN 0.626 nan 8.280 nan 0.000 0.519 11 N N -0.752 118.054 118.700 0.176 0.000 2.398 11 N HA -0.048 4.692 4.740 -0.001 0.000 0.188 11 N C -0.667 174.891 175.510 0.080 0.000 1.122 11 N CA 0.456 53.570 53.050 0.106 0.000 0.866 11 N CB -0.720 37.852 38.487 0.141 0.000 0.970 11 N HN 0.122 nan 8.380 nan 0.000 0.462 12 D N 2.937 123.416 120.400 0.131 0.000 2.533 12 D HA 0.083 4.723 4.640 -0.001 0.000 0.236 12 D C -2.071 174.270 176.300 0.069 0.000 1.137 12 D CA -0.703 53.381 54.000 0.140 0.000 0.867 12 D CB 0.653 41.610 40.800 0.263 0.000 1.170 12 D HN 0.284 nan 8.370 nan 0.000 0.474 13 P HA 0.055 nan 4.420 nan 0.000 0.271 13 P C 0.294 177.568 177.300 -0.044 0.000 1.218 13 P CA -0.564 62.529 63.100 -0.011 0.000 0.780 13 P CB 0.635 32.335 31.700 -0.000 0.000 0.901 14 I N 3.056 123.573 120.570 -0.088 0.000 2.906 14 I HA -0.180 3.990 4.170 -0.001 0.000 0.301 14 I C 1.332 177.413 176.117 -0.060 0.000 1.221 14 I CA 1.190 62.424 61.300 -0.110 0.000 1.435 14 I CB -0.799 37.135 38.000 -0.109 0.000 1.345 14 I HN 0.556 nan 8.210 nan 0.000 0.558 15 N N 4.157 122.829 118.700 -0.047 0.000 2.159 15 N HA 0.030 4.770 4.740 -0.001 0.000 0.217 15 N C 0.260 175.763 175.510 -0.011 0.000 1.223 15 N CA -0.312 52.730 53.050 -0.015 0.000 0.896 15 N CB 0.203 38.699 38.487 0.015 0.000 1.064 15 N HN 0.504 nan 8.380 nan 0.000 0.518 16 N N -0.587 118.101 118.700 -0.021 0.000 2.948 16 N HA -0.201 4.539 4.740 -0.001 0.000 0.239 16 N C -0.330 175.198 175.510 0.030 0.000 0.954 16 N CA 1.644 54.687 53.050 -0.012 0.000 0.941 16 N CB -1.170 37.304 38.487 -0.021 0.000 1.101 16 N HN 0.605 nan 8.380 nan 0.000 0.579 17 D N 0.679 121.114 120.400 0.057 0.000 3.136 17 D HA 0.034 4.673 4.640 -0.001 0.000 0.254 17 D C 0.925 177.325 176.300 0.166 0.000 1.563 17 D CA 1.387 55.442 54.000 0.092 0.000 1.225 17 D CB -0.249 40.584 40.800 0.056 0.000 1.079 17 D HN 0.170 nan 8.370 nan 0.000 0.314 18 D N -0.361 120.100 120.400 0.102 0.000 2.398 18 D HA 0.154 4.794 4.640 -0.001 0.000 0.210 18 D C 0.248 176.525 176.300 -0.038 0.000 1.094 18 D CA -0.048 53.972 54.000 0.034 0.000 0.839 18 D CB 0.411 41.248 40.800 0.062 0.000 0.963 18 D HN 0.305 nan 8.370 nan 0.000 0.506 19 I N 1.843 122.386 120.570 -0.045 0.000 2.439 19 I HA 0.391 4.561 4.170 -0.001 0.000 0.283 19 I C -0.466 175.540 176.117 -0.185 0.000 1.023 19 I CA -0.972 60.156 61.300 -0.286 0.000 1.100 19 I CB 1.512 39.312 38.000 -0.333 0.000 1.238 19 I HN -0.017 nan 8.210 nan 0.000 0.445 20 I N 2.095 122.543 120.570 -0.203 0.000 3.191 20 I HA 0.625 4.794 4.170 -0.001 0.000 0.313 20 I C -1.176 174.823 176.117 -0.197 0.000 1.193 20 I CA -1.132 60.071 61.300 -0.162 0.000 0.968 20 I CB 2.302 40.218 38.000 -0.139 0.000 1.262 20 I HN 0.195 nan 8.210 nan 0.000 0.456 21 M N 4.292 123.813 119.600 -0.132 0.000 2.157 21 M HA 0.531 5.011 4.480 -0.001 0.000 0.354 21 M C -0.546 175.786 176.300 0.053 0.000 1.170 21 M CA -0.308 54.968 55.300 -0.041 0.000 1.060 21 M CB 0.843 33.401 32.600 -0.069 0.000 1.615 21 M HN 0.800 nan 8.290 nan 0.000 0.460 22 M N 0.951 120.599 119.600 0.080 0.000 2.501 22 M HA 0.626 5.106 4.480 -0.001 0.000 0.293 22 M C -0.802 175.368 176.300 -0.217 0.000 1.192 22 M CA -0.525 54.747 55.300 -0.045 0.000 0.886 22 M CB 3.120 35.546 32.600 -0.291 0.000 1.710 22 M HN 0.466 nan 8.290 nan 0.000 0.457 23 E N 3.171 123.071 120.200 -0.500 0.000 2.346 23 E HA 0.382 4.732 4.350 -0.001 0.000 0.239 23 E C -2.387 173.929 176.600 -0.472 0.000 0.943 23 E CA -1.673 54.303 56.400 -0.708 0.000 0.751 23 E CB 1.900 30.787 29.700 -1.354 0.000 1.241 23 E HN 0.555 nan 8.360 nan 0.000 0.423 24 P HA 0.167 nan 4.420 nan 0.000 0.255 24 P C -0.311 176.550 177.300 -0.731 0.000 1.248 24 P CA 0.007 62.743 63.100 -0.606 0.000 0.807 24 P CB -0.013 31.312 31.700 -0.624 0.000 1.150 25 F N 0.334 120.089 119.950 -0.324 0.000 2.467 25 F HA 0.356 4.882 4.527 -0.001 0.000 0.336 25 F C 0.819 176.395 175.800 -0.373 0.000 1.123 25 F CA -1.430 56.261 58.000 -0.516 0.000 0.964 25 F CB 0.423 38.615 39.000 -1.346 0.000 1.136 25 F HN -0.291 nan 8.300 nan 0.000 0.447 26 N N 1.579 120.250 118.700 -0.047 0.000 2.288 26 N HA 0.139 4.879 4.740 -0.001 0.000 0.237 26 N C -1.052 174.474 175.510 0.025 0.000 1.311 26 N CA -0.438 52.596 53.050 -0.028 0.000 0.909 26 N CB 0.383 38.869 38.487 -0.002 0.000 1.167 26 N HN 0.452 nan 8.380 nan 0.000 0.476 27 D N -0.103 120.311 120.400 0.024 0.000 2.232 27 D HA 0.135 4.775 4.640 -0.001 0.000 0.242 27 D C -1.943 174.397 176.300 0.067 0.000 1.093 27 D CA -1.518 52.502 54.000 0.034 0.000 0.845 27 D CB 0.689 41.493 40.800 0.008 0.000 1.124 27 D HN 0.393 nan 8.370 nan 0.000 0.467 28 P HA 0.049 nan 4.420 nan 0.000 0.285 28 P C 1.055 178.383 177.300 0.047 0.000 1.521 28 P CA 0.236 63.378 63.100 0.069 0.000 0.792 28 P CB -0.190 31.559 31.700 0.081 0.000 1.613 29 G N 1.853 110.677 108.800 0.040 0.000 2.634 29 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.318 29 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.318 29 G C -2.062 172.866 174.900 0.047 0.000 1.207 29 G CA 0.029 45.150 45.100 0.036 0.000 0.987 29 G HN 0.373 nan 8.290 nan 0.000 0.547 30 P HA 0.355 nan 4.420 nan 0.000 0.252 30 P C 0.487 177.823 177.300 0.061 0.000 1.183 30 P CA 1.364 64.504 63.100 0.065 0.000 0.973 30 P CB 0.177 31.905 31.700 0.047 0.000 0.990 31 G N 2.528 111.358 108.800 0.051 0.000 2.753 31 G HA2 0.475 4.435 3.960 -0.001 0.000 0.285 31 G HA3 0.475 4.435 3.960 -0.001 0.000 0.285 31 G C -0.793 174.090 174.900 -0.028 0.000 1.344 31 G CA -0.438 44.670 45.100 0.013 0.000 1.050 31 G HN 0.262 nan 8.290 nan 0.000 0.532 32 T N 0.580 115.072 114.554 -0.104 0.000 2.771 32 T HA 0.403 4.752 4.350 -0.001 0.000 0.291 32 T C -1.084 173.288 174.700 -0.547 0.000 0.954 32 T CA 0.321 62.285 62.100 -0.227 0.000 1.045 32 T CB 0.405 69.153 68.868 -0.200 0.000 0.917 32 T HN 0.254 nan 8.240 nan 0.000 0.484 33 Y N 2.001 122.031 120.300 -0.450 0.000 2.361 33 Y HA 0.525 5.075 4.550 -0.001 0.000 0.332 33 Y C -0.322 175.272 175.900 -0.510 0.000 1.101 33 Y CA -0.737 57.112 58.100 -0.418 0.000 1.137 33 Y CB 1.100 39.430 38.460 -0.215 0.000 1.207 33 Y HN 0.567 nan 8.280 nan 0.000 0.463 34 Y N 0.541 120.894 120.300 0.088 0.000 2.536 34 Y HA 0.364 4.913 4.550 -0.001 0.000 0.347 34 Y C -0.339 175.544 175.900 -0.029 0.000 1.000 34 Y CA -1.759 56.367 58.100 0.043 0.000 1.051 34 Y CB 1.543 40.019 38.460 0.026 0.000 1.259 34 Y HN 0.364 nan 8.280 nan 0.000 0.468 35 K N 1.865 122.352 120.400 0.144 0.000 2.312 35 K HA 0.743 5.063 4.320 -0.001 0.000 0.287 35 K C -1.014 175.512 176.600 -0.124 0.000 1.062 35 K CA -0.122 56.120 56.287 -0.074 0.000 0.934 35 K CB 0.225 32.654 32.500 -0.118 0.000 1.027 35 K HN 0.813 nan 8.250 nan 0.000 0.478 36 A N 4.429 127.058 122.820 -0.319 0.000 2.413 36 A HA 0.737 5.057 4.320 -0.001 0.000 0.307 36 A C -1.528 175.837 177.584 -0.365 0.000 1.087 36 A CA -0.799 51.147 52.037 -0.152 0.000 0.750 36 A CB 0.705 19.675 19.000 -0.049 0.000 1.296 36 A HN 0.654 nan 8.150 nan 0.000 0.423 37 F N 0.569 120.556 119.950 0.063 0.000 2.507 37 F HA 0.512 5.038 4.527 -0.001 0.000 0.328 37 F C 0.541 176.081 175.800 -0.435 0.000 1.136 37 F CA -0.396 57.347 58.000 -0.428 0.000 0.930 37 F CB 2.046 40.600 39.000 -0.743 0.000 1.166 37 F HN 0.607 nan 8.300 nan 0.000 0.436 38 R N 4.645 124.762 120.500 -0.639 0.000 2.296 38 R HA 0.338 4.678 4.340 -0.001 0.000 0.327 38 R C 0.957 177.124 176.300 -0.222 0.000 1.137 38 R CA -0.127 55.390 56.100 -0.971 0.000 1.020 38 R CB 0.259 29.578 30.300 -1.635 0.000 1.110 38 R HN 0.949 nan 8.270 nan 0.000 0.499 39 I N 1.435 121.907 120.570 -0.163 0.000 2.716 39 I HA 0.197 4.366 4.170 -0.001 0.000 0.259 39 I C 0.101 176.097 176.117 -0.202 0.000 1.172 39 I CA 0.660 61.944 61.300 -0.028 0.000 1.478 39 I CB 0.275 38.216 38.000 -0.099 0.000 1.104 39 I HN 0.304 nan 8.210 nan 0.000 0.439 40 I N 0.696 121.076 120.570 -0.317 0.000 2.802 40 I HA 0.252 4.421 4.170 -0.001 0.000 0.298 40 I C -0.869 175.070 176.117 -0.297 0.000 1.176 40 I CA -0.861 60.270 61.300 -0.281 0.000 1.025 40 I CB 2.035 39.848 38.000 -0.312 0.000 1.243 40 I HN -0.056 nan 8.210 nan 0.000 0.424 41 D N 6.003 126.275 120.400 -0.213 0.000 2.586 41 D HA -0.015 4.624 4.640 -0.001 0.000 0.234 41 D C 0.620 176.825 176.300 -0.158 0.000 1.132 41 D CA 0.889 54.780 54.000 -0.181 0.000 0.860 41 D CB 0.469 41.199 40.800 -0.117 0.000 1.159 41 D HN 0.542 nan 8.370 nan 0.000 0.490 42 R N 0.533 120.958 120.500 -0.126 0.000 3.954 42 R HA -0.202 4.138 4.340 -0.001 0.000 0.422 42 R C -0.185 176.132 176.300 0.029 0.000 1.091 42 R CA 0.722 56.829 56.100 0.012 0.000 1.168 42 R CB -1.616 28.691 30.300 0.012 0.000 1.752 42 R HN 0.537 nan 8.270 nan 0.000 0.547 43 I N 0.198 120.653 120.570 -0.191 0.000 2.439 43 I HA 0.306 4.476 4.170 -0.001 0.000 0.285 43 I C -0.408 175.509 176.117 -0.332 0.000 1.021 43 I CA -0.535 60.666 61.300 -0.165 0.000 1.091 43 I CB 1.081 38.921 38.000 -0.267 0.000 1.242 43 I HN -0.062 nan 8.210 nan 0.000 0.439 44 W N 6.689 127.943 121.300 -0.077 0.000 2.632 44 W HA 0.565 5.225 4.660 -0.000 0.000 0.328 44 W C -0.545 175.958 176.519 -0.027 0.000 1.044 44 W CA -0.608 56.703 57.345 -0.058 0.000 1.225 44 W CB 1.491 30.912 29.460 -0.065 0.000 1.396 44 W HN 0.099 nan 8.180 nan 0.000 0.499 45 I N 4.028 124.731 120.570 0.222 0.000 2.336 45 I HA 0.284 4.454 4.170 -0.001 0.000 0.292 45 I C -0.348 175.916 176.117 0.245 0.000 0.991 45 I CA -1.260 60.177 61.300 0.229 0.000 1.227 45 I CB 0.856 38.986 38.000 0.216 0.000 1.366 45 I HN 0.075 nan 8.210 nan 0.000 0.466 46 V N 8.702 128.635 119.914 0.032 0.000 2.284 46 V HA 0.261 4.381 4.120 -0.001 0.000 0.274 46 V C -2.182 173.803 176.094 -0.181 0.000 1.023 46 V CA -1.371 60.803 62.300 -0.210 0.000 0.808 46 V CB 1.324 32.589 31.823 -0.930 0.000 1.035 46 V HN 0.556 nan 8.190 nan 0.000 0.445 47 P HA 0.302 nan 4.420 nan 0.000 0.230 47 P C -0.187 176.900 177.300 -0.355 0.000 1.791 47 P CA 0.309 63.252 63.100 -0.263 0.000 1.020 47 P CB 0.183 31.894 31.700 0.019 0.000 1.977 48 E N 0.926 120.923 120.200 -0.338 0.000 2.429 48 E HA 0.363 4.713 4.350 -0.001 0.000 0.276 48 E C -0.127 176.437 176.600 -0.059 0.000 0.953 48 E CA -1.009 55.286 56.400 -0.175 0.000 0.787 48 E CB 1.715 31.365 29.700 -0.083 0.000 1.307 48 E HN 0.081 nan 8.360 nan 0.000 0.458 49 R N 0.833 121.335 120.500 0.003 0.000 2.491 49 R HA 0.189 4.528 4.340 -0.001 0.000 0.283 49 R C -0.001 176.428 176.300 0.215 0.000 1.072 49 R CA -0.247 55.920 56.100 0.112 0.000 1.048 49 R CB -0.182 30.159 30.300 0.069 0.000 0.983 49 R HN 0.420 nan 8.270 nan 0.000 0.450 50 F N 1.888 121.897 119.950 0.098 0.000 2.462 50 F HA 0.033 4.559 4.527 -0.001 0.000 0.360 50 F C 1.032 176.796 175.800 -0.060 0.000 1.134 50 F CA 0.659 58.632 58.000 -0.045 0.000 1.148 50 F CB 0.673 39.635 39.000 -0.063 0.000 1.147 50 F HN 0.433 nan 8.300 nan 0.000 0.550 51 T N 5.053 119.271 114.554 -0.560 0.000 3.023 51 T HA 0.048 4.398 4.350 -0.001 0.000 0.249 51 T C 0.423 174.811 174.700 -0.520 0.000 1.050 51 T CA 0.130 62.026 62.100 -0.340 0.000 1.088 51 T CB -0.212 68.596 68.868 -0.100 0.000 0.946 51 T HN 0.494 nan 8.240 nan 0.000 0.480 69 D N -0.348 120.027 120.400 -0.042 0.000 2.490 69 D HA 0.710 5.350 4.640 -0.001 0.000 0.232 69 D C -1.299 174.811 176.300 -0.317 0.000 1.053 69 D CA -0.474 53.429 54.000 -0.162 0.000 0.914 69 D CB 2.271 42.993 40.800 -0.130 0.000 1.431 69 D HN 0.241 nan 8.370 nan 0.000 0.483 70 V N 1.801 121.393 119.914 -0.537 0.000 2.777 70 V HA 0.310 4.430 4.120 -0.001 0.000 0.306 70 V C -1.495 174.271 176.094 -0.547 0.000 1.112 70 V CA -0.773 61.293 62.300 -0.389 0.000 0.917 70 V CB 1.741 33.497 31.823 -0.111 0.000 1.018 70 V HN 0.409 nan 8.190 nan 0.000 0.426 71 Y N 1.833 122.232 120.300 0.164 0.000 2.388 71 Y HA 0.496 5.046 4.550 -0.001 0.000 0.328 71 Y C 0.470 176.480 175.900 0.183 0.000 0.963 71 Y CA -0.796 57.399 58.100 0.157 0.000 1.240 71 Y CB 1.249 39.762 38.460 0.087 0.000 1.118 71 Y HN 0.578 nan 8.280 nan 0.000 0.484 72 E N 2.679 123.103 120.200 0.374 0.000 2.194 72 E HA 0.070 4.419 4.350 -0.001 0.000 0.284 72 E C -1.230 175.631 176.600 0.435 0.000 1.035 72 E CA -0.763 55.858 56.400 0.367 0.000 0.836 72 E CB 1.139 31.132 29.700 0.489 0.000 1.070 72 E HN 0.448 nan 8.360 nan 0.000 0.401 73 Y N 4.507 124.896 120.300 0.149 0.000 2.477 73 Y HA 0.152 4.701 4.550 -0.001 0.000 0.349 73 Y C -1.327 174.603 175.900 0.049 0.000 0.977 73 Y CA -1.255 56.914 58.100 0.117 0.000 1.214 73 Y CB -0.240 38.218 38.460 -0.003 0.000 1.124 73 Y HN 0.380 nan 8.280 nan 0.000 0.521 74 Y N 3.857 124.273 120.300 0.193 0.000 2.334 74 Y HA 0.404 4.954 4.550 -0.001 0.000 0.328 74 Y C 0.042 175.949 175.900 0.011 0.000 1.130 74 Y CA -0.541 57.575 58.100 0.028 0.000 1.163 74 Y CB 1.331 39.832 38.460 0.068 0.000 1.207 74 Y HN 0.493 nan 8.280 nan 0.000 0.471 75 D N 3.588 123.989 120.400 0.002 0.000 2.474 75 D HA 0.222 4.862 4.640 -0.001 0.000 0.234 75 D C -2.346 173.998 176.300 0.074 0.000 1.323 75 D CA -1.541 52.504 54.000 0.074 0.000 0.915 75 D CB 1.177 41.939 40.800 -0.064 0.000 1.487 75 D HN 0.126 nan 8.370 nan 0.000 0.524 76 P HA -0.046 nan 4.420 nan 0.000 0.223 76 P C 1.128 178.479 177.300 0.084 0.000 1.144 76 P CA 0.833 63.987 63.100 0.090 0.000 0.783 76 P CB 0.433 32.184 31.700 0.085 0.000 0.771 77 T N -2.486 112.130 114.554 0.103 0.000 3.060 77 T HA 0.040 4.390 4.350 -0.001 0.000 0.249 77 T C 0.237 175.010 174.700 0.120 0.000 1.079 77 T CA -0.316 61.841 62.100 0.095 0.000 1.013 77 T CB -0.512 68.418 68.868 0.103 0.000 0.975 77 T HN -0.071 nan 8.240 nan 0.000 0.518 78 Y N 2.159 122.454 120.300 -0.009 0.000 2.497 78 Y HA 0.220 4.769 4.550 -0.001 0.000 0.334 78 Y C 0.845 176.717 175.900 -0.047 0.000 1.199 78 Y CA -1.016 57.067 58.100 -0.028 0.000 1.425 78 Y CB -0.001 38.421 38.460 -0.063 0.000 1.291 78 Y HN 0.148 nan 8.280 nan 0.000 0.562 79 L N 4.191 125.090 121.223 -0.540 0.000 3.843 79 L HA -0.389 3.950 4.340 -0.001 0.000 0.411 79 L C 0.899 177.623 176.870 -0.243 0.000 1.205 79 L CA 0.514 55.059 54.840 -0.491 0.000 0.945 79 L CB -0.946 40.744 42.059 -0.615 0.000 1.929 79 L HN 0.647 nan 8.230 nan 0.000 0.934 80 K N -0.362 119.954 120.400 -0.140 0.000 2.202 80 K HA 0.128 4.448 4.320 -0.001 0.000 0.201 80 K C 1.269 177.823 176.600 -0.077 0.000 1.051 80 K CA 1.358 57.600 56.287 -0.075 0.000 0.977 80 K CB 0.028 32.514 32.500 -0.022 0.000 0.792 80 K HN 0.618 nan 8.250 nan 0.000 0.469 81 T N -0.434 114.067 114.554 -0.089 0.000 2.909 81 T HA 0.205 4.554 4.350 -0.001 0.000 0.286 81 T C 0.691 175.301 174.700 -0.149 0.000 1.002 81 T CA -0.636 61.418 62.100 -0.077 0.000 1.074 81 T CB 1.412 70.255 68.868 -0.041 0.000 0.984 81 T HN -0.156 nan 8.240 nan 0.000 0.495 82 D N 1.823 122.148 120.400 -0.125 0.000 2.172 82 D HA -0.117 4.523 4.640 -0.001 0.000 0.196 82 D C 2.277 178.485 176.300 -0.153 0.000 0.999 82 D CA 1.882 55.772 54.000 -0.184 0.000 0.856 82 D CB -0.654 40.159 40.800 0.023 0.000 0.934 82 D HN 0.796 nan 8.370 nan 0.000 0.453 83 A N 0.716 123.498 122.820 -0.063 0.000 1.908 83 A HA -0.223 4.097 4.320 -0.001 0.000 0.218 83 A C 2.050 179.601 177.584 -0.056 0.000 1.181 83 A CA 1.592 53.611 52.037 -0.030 0.000 0.627 83 A CB -0.455 18.544 19.000 -0.001 0.000 0.818 83 A HN 0.257 nan 8.150 nan 0.000 0.445 84 E N -0.309 119.835 120.200 -0.094 0.000 2.158 84 E HA -0.121 4.229 4.350 -0.001 0.000 0.191 84 E C 1.987 178.491 176.600 -0.159 0.000 0.982 84 E CA 0.914 57.253 56.400 -0.101 0.000 0.823 84 E CB -0.121 29.499 29.700 -0.133 0.000 0.766 84 E HN 0.583 nan 8.360 nan 0.000 0.468 85 K N 0.989 121.211 120.400 -0.296 0.000 2.044 85 K HA -0.220 4.099 4.320 -0.001 0.000 0.210 85 K C 1.925 178.417 176.600 -0.180 0.000 1.049 85 K CA 1.749 57.797 56.287 -0.398 0.000 0.927 85 K CB -0.156 31.762 32.500 -0.970 0.000 0.713 85 K HN 0.027 nan 8.250 nan 0.000 0.443 86 D N 0.803 121.121 120.400 -0.138 0.000 2.117 86 D HA -0.179 4.460 4.640 -0.001 0.000 0.197 86 D C 1.882 178.203 176.300 0.035 0.000 0.987 86 D CA 1.382 55.392 54.000 0.016 0.000 0.829 86 D CB 0.119 40.956 40.800 0.062 0.000 0.961 86 D HN 0.070 nan 8.370 nan 0.000 0.460 87 K N -1.054 119.367 120.400 0.035 0.000 2.057 87 K HA -0.164 4.155 4.320 -0.001 0.000 0.207 87 K C 2.119 178.784 176.600 0.109 0.000 1.049 87 K CA 0.993 57.319 56.287 0.065 0.000 0.931 87 K CB -0.429 32.110 32.500 0.065 0.000 0.714 87 K HN 0.193 nan 8.250 nan 0.000 0.440 88 F N 1.405 121.335 119.950 -0.033 0.000 2.069 88 F HA -0.267 4.260 4.527 -0.000 0.000 0.298 88 F C 1.919 177.736 175.800 0.029 0.000 1.113 88 F CA 1.366 59.369 58.000 0.005 0.000 1.214 88 F CB -0.413 38.549 39.000 -0.065 0.000 0.978 88 F HN 0.073 nan 8.300 nan 0.000 0.474 89 L N 1.085 122.433 121.223 0.209 0.000 1.990 89 L HA -0.248 4.092 4.340 -0.001 0.000 0.213 89 L C 2.255 179.124 176.870 -0.001 0.000 1.072 89 L CA 2.057 56.929 54.840 0.053 0.000 0.755 89 L CB -1.029 40.985 42.059 -0.075 0.000 0.889 89 L HN 0.110 nan 8.230 nan 0.000 0.432 90 K N -1.484 118.924 120.400 0.013 0.000 2.057 90 K HA -0.123 4.196 4.320 -0.001 0.000 0.207 90 K C 1.872 178.483 176.600 0.018 0.000 1.049 90 K CA 1.882 58.182 56.287 0.023 0.000 0.931 90 K CB -0.338 32.181 32.500 0.031 0.000 0.714 90 K HN 0.415 nan 8.250 nan 0.000 0.440 91 T N 1.074 115.624 114.554 -0.008 0.000 2.777 91 T HA -0.102 4.247 4.350 -0.001 0.000 0.266 91 T C 1.738 176.414 174.700 -0.039 0.000 1.040 91 T CA 1.053 63.138 62.100 -0.024 0.000 1.141 91 T CB -0.047 68.792 68.868 -0.048 0.000 0.868 91 T HN 0.061 nan 8.240 nan 0.000 0.444 92 M N 0.766 120.303 119.600 -0.104 0.000 2.108 92 M HA 0.032 4.512 4.480 -0.001 0.000 0.261 92 M C 2.282 178.691 176.300 0.181 0.000 1.066 92 M CA 1.295 56.584 55.300 -0.018 0.000 1.107 92 M CB -1.291 31.273 32.600 -0.061 0.000 1.356 92 M HN 0.271 nan 8.290 nan 0.000 0.406 93 I N -0.367 120.278 120.570 0.125 0.000 2.315 93 I HA -0.305 3.865 4.170 -0.001 0.000 0.248 93 I C 2.508 178.706 176.117 0.134 0.000 1.117 93 I CA 1.185 62.571 61.300 0.143 0.000 1.404 93 I CB -0.401 37.643 38.000 0.073 0.000 1.071 93 I HN 0.308 nan 8.210 nan 0.000 0.419 94 K N 1.359 121.813 120.400 0.090 0.000 2.097 94 K HA -0.134 4.185 4.320 -0.001 0.000 0.205 94 K C 2.114 178.768 176.600 0.091 0.000 1.050 94 K CA 1.246 57.584 56.287 0.086 0.000 0.938 94 K CB -0.031 32.525 32.500 0.094 0.000 0.718 94 K HN 0.245 nan 8.250 nan 0.000 0.442 95 L N -0.172 121.086 121.223 0.060 0.000 2.056 95 L HA -0.130 4.210 4.340 -0.001 0.000 0.207 95 L C 2.216 179.012 176.870 -0.122 0.000 1.078 95 L CA 1.170 55.989 54.840 -0.035 0.000 0.749 95 L CB -0.458 41.522 42.059 -0.132 0.000 0.901 95 L HN 0.147 nan 8.230 nan 0.000 0.433 96 F N 0.390 120.307 119.950 -0.056 0.000 2.171 96 F HA -0.181 4.346 4.527 -0.001 0.000 0.300 96 F C 2.497 178.277 175.800 -0.034 0.000 1.090 96 F CA 1.144 59.106 58.000 -0.063 0.000 1.293 96 F CB -0.444 38.515 39.000 -0.069 0.000 1.013 96 F HN 0.146 nan 8.300 nan 0.000 0.486 97 N N 0.230 119.021 118.700 0.152 0.000 2.166 97 N HA -0.189 4.550 4.740 -0.001 0.000 0.186 97 N C 1.985 177.534 175.510 0.064 0.000 1.019 97 N CA 1.044 54.146 53.050 0.087 0.000 0.856 97 N CB -0.421 38.101 38.487 0.059 0.000 0.993 97 N HN 0.261 nan 8.380 nan 0.000 0.426 98 R N 1.008 121.535 120.500 0.045 0.000 2.073 98 R HA 0.001 4.341 4.340 -0.001 0.000 0.234 98 R C 2.234 178.581 176.300 0.079 0.000 1.134 98 R CA 1.106 57.231 56.100 0.041 0.000 0.952 98 R CB -0.336 29.969 30.300 0.008 0.000 0.850 98 R HN 0.129 nan 8.270 nan 0.000 0.433 99 I N 1.047 121.603 120.570 -0.024 0.000 2.208 99 I HA -0.263 3.906 4.170 -0.001 0.000 0.245 99 I C 1.773 177.966 176.117 0.126 0.000 1.097 99 I CA 1.305 62.573 61.300 -0.054 0.000 1.363 99 I CB -0.370 37.524 38.000 -0.176 0.000 1.051 99 I HN 0.274 nan 8.210 nan 0.000 0.413 100 N N 0.309 119.071 118.700 0.104 0.000 2.609 100 N HA -0.107 4.633 4.740 -0.001 0.000 0.190 100 N C 1.678 177.247 175.510 0.098 0.000 1.157 100 N CA 0.953 54.064 53.050 0.103 0.000 0.918 100 N CB -0.084 38.454 38.487 0.085 0.000 0.978 100 N HN 0.360 nan 8.380 nan 0.000 0.448 101 S N -2.120 113.658 115.700 0.131 0.000 2.528 101 S HA 0.176 4.645 4.470 -0.001 0.000 0.219 101 S C 0.480 175.097 174.600 0.028 0.000 0.985 101 S CA 0.175 58.421 58.200 0.076 0.000 0.914 101 S CB 0.408 63.652 63.200 0.072 0.000 0.776 101 S HN 0.051 nan 8.310 nan 0.000 0.526 102 K N 0.655 121.082 120.400 0.046 0.000 2.477 102 K HA 0.410 4.729 4.320 -0.001 0.000 0.255 102 K C -2.635 173.970 176.600 0.009 0.000 0.952 102 K CA -2.432 53.808 56.287 -0.079 0.000 0.826 102 K CB 2.049 34.290 32.500 -0.432 0.000 1.331 102 K HN -0.273 nan 8.250 nan 0.000 0.437 103 P HA -0.227 nan 4.420 nan 0.000 0.216 103 P C 1.148 178.499 177.300 0.086 0.000 1.150 103 P CA 1.378 64.494 63.100 0.026 0.000 0.837 103 P CB 0.211 31.909 31.700 -0.002 0.000 0.786 104 S N -0.903 114.858 115.700 0.102 0.000 2.368 104 S HA -0.093 4.377 4.470 -0.001 0.000 0.225 104 S C 2.346 177.142 174.600 0.326 0.000 1.030 104 S CA 1.445 59.772 58.200 0.213 0.000 0.999 104 S CB -1.988 61.325 63.200 0.188 0.000 0.844 104 S HN 0.213 nan 8.310 nan 0.000 0.459 105 G N 1.090 110.078 108.800 0.313 0.000 2.408 105 G HA2 -0.107 3.852 3.960 -0.001 0.000 0.217 105 G HA3 -0.107 3.852 3.960 -0.001 0.000 0.217 105 G C 1.511 176.482 174.900 0.118 0.000 1.150 105 G CA 0.618 45.846 45.100 0.213 0.000 0.776 105 G HN 0.598 nan 8.290 nan 0.000 0.542 106 Q N -0.342 119.536 119.800 0.130 0.000 2.077 106 Q HA -0.123 4.217 4.340 -0.001 0.000 0.206 106 Q C 2.647 178.692 176.000 0.076 0.000 0.989 106 Q CA 1.437 57.290 55.803 0.083 0.000 0.853 106 Q CB -0.185 28.594 28.738 0.069 0.000 0.907 106 Q HN 0.397 nan 8.270 nan 0.000 0.418 107 R N 0.256 120.835 120.500 0.132 0.000 2.081 107 R HA -0.170 4.170 4.340 -0.001 0.000 0.235 107 R C 2.279 178.641 176.300 0.104 0.000 1.131 107 R CA 1.020 57.229 56.100 0.182 0.000 0.960 107 R CB -0.298 30.184 30.300 0.304 0.000 0.856 107 R HN 0.203 nan 8.270 nan 0.000 0.436 108 L N 1.185 122.374 121.223 -0.057 0.000 2.013 108 L HA -0.203 4.137 4.340 -0.001 0.000 0.212 108 L C 1.894 178.602 176.870 -0.271 0.000 1.073 108 L CA 1.807 56.307 54.840 -0.568 0.000 0.753 108 L CB -0.520 41.185 42.059 -0.589 0.000 0.890 108 L HN 0.227 nan 8.230 nan 0.000 0.432 109 L N -1.016 120.144 121.223 -0.106 0.000 2.056 109 L HA -0.168 4.172 4.340 -0.001 0.000 0.207 109 L C 2.311 179.157 176.870 -0.040 0.000 1.078 109 L CA 1.156 55.973 54.840 -0.039 0.000 0.749 109 L CB -0.988 41.090 42.059 0.032 0.000 0.901 109 L HN 0.262 nan 8.230 nan 0.000 0.433 110 D N 0.253 120.640 120.400 -0.022 0.000 2.104 110 D HA -0.196 4.444 4.640 -0.001 0.000 0.194 110 D C 2.364 178.655 176.300 -0.016 0.000 0.994 110 D CA 1.450 55.442 54.000 -0.014 0.000 0.830 110 D CB -0.132 40.675 40.800 0.013 0.000 0.959 110 D HN 0.309 nan 8.370 nan 0.000 0.452 111 M N -0.037 119.556 119.600 -0.010 0.000 2.159 111 M HA -0.102 4.378 4.480 -0.001 0.000 0.263 111 M C 2.369 178.666 176.300 -0.005 0.000 1.063 111 M CA 0.944 56.255 55.300 0.020 0.000 1.110 111 M CB -0.224 32.403 32.600 0.045 0.000 1.374 111 M HN 0.010 nan 8.290 nan 0.000 0.411 112 I N -0.370 120.167 120.570 -0.055 0.000 2.202 112 I HA -0.241 3.928 4.170 -0.001 0.000 0.242 112 I C 2.405 178.489 176.117 -0.055 0.000 1.091 112 I CA 1.007 62.275 61.300 -0.053 0.000 1.368 112 I CB -0.383 37.580 38.000 -0.061 0.000 1.058 112 I HN 0.030 nan 8.210 nan 0.000 0.410 113 V N 0.870 120.750 119.914 -0.057 0.000 2.282 113 V HA -0.331 3.788 4.120 -0.001 0.000 0.249 113 V C 1.874 177.924 176.094 -0.073 0.000 1.057 113 V CA 2.135 64.396 62.300 -0.064 0.000 1.032 113 V CB -0.667 31.116 31.823 -0.067 0.000 0.645 113 V HN 0.418 nan 8.190 nan 0.000 0.447 114 D N 0.176 120.532 120.400 -0.074 0.000 2.312 114 D HA 0.026 4.666 4.640 -0.001 0.000 0.211 114 D C 1.293 177.500 176.300 -0.155 0.000 0.964 114 D CA 1.068 55.008 54.000 -0.099 0.000 0.877 114 D CB -0.159 40.597 40.800 -0.072 0.000 0.924 114 D HN 0.472 nan 8.370 nan 0.000 0.515 115 A N 0.762 123.477 122.820 -0.176 0.000 3.202 115 A HA 0.253 4.573 4.320 -0.001 0.000 0.258 115 A C 0.268 177.720 177.584 -0.221 0.000 1.572 115 A CA -0.472 51.360 52.037 -0.341 0.000 1.241 115 A CB -1.006 17.729 19.000 -0.442 0.000 1.127 115 A HN -0.005 nan 8.150 nan 0.000 0.648 116 I N 2.338 122.833 120.570 -0.124 0.000 2.752 116 I HA 0.047 4.216 4.170 -0.001 0.000 0.289 116 I C -1.754 174.422 176.117 0.099 0.000 1.197 116 I CA -0.867 60.433 61.300 0.001 0.000 1.432 116 I CB 0.464 38.463 38.000 -0.003 0.000 1.359 116 I HN 0.317 nan 8.210 nan 0.000 0.571 117 P HA -0.113 nan 4.420 nan 0.000 0.267 117 P C -0.749 176.699 177.300 0.247 0.000 1.200 117 P CA 0.039 63.234 63.100 0.160 0.000 0.772 117 P CB 0.191 31.966 31.700 0.124 0.000 0.855 118 Y N 2.665 122.999 120.300 0.056 0.000 2.712 118 Y HA -0.019 4.531 4.550 -0.001 0.000 0.333 118 Y C 0.862 176.771 175.900 0.015 0.000 1.225 118 Y CA 0.201 58.214 58.100 -0.146 0.000 1.499 118 Y CB -0.012 38.399 38.460 -0.081 0.000 1.288 118 Y HN 0.166 nan 8.280 nan 0.000 0.575 119 L N 7.649 128.583 121.223 -0.481 0.000 2.436 119 L HA 0.247 4.586 4.340 -0.001 0.000 0.244 119 L C 0.777 177.624 176.870 -0.039 0.000 1.396 119 L CA 0.500 55.148 54.840 -0.320 0.000 1.217 119 L CB -1.730 39.974 42.059 -0.592 0.000 1.420 119 L HN 0.913 nan 8.230 nan 0.000 0.434 120 G N 1.344 110.240 108.800 0.160 0.000 2.343 120 G HA2 0.260 4.220 3.960 -0.001 0.000 0.289 120 G HA3 0.260 4.220 3.960 -0.001 0.000 0.289 120 G C -1.840 172.968 174.900 -0.153 0.000 1.295 120 G CA -0.461 44.723 45.100 0.140 0.000 0.869 120 G HN 0.527 nan 8.290 nan 0.000 0.522 121 N N -2.765 115.586 118.700 -0.582 0.000 3.179 121 N HA 0.647 5.387 4.740 -0.001 0.000 0.250 121 N C 1.117 175.930 175.510 -1.161 0.000 1.507 121 N CA 0.389 52.628 53.050 -1.352 0.000 0.883 121 N CB 0.772 38.901 38.487 -0.597 0.000 1.435 121 N HN 1.532 nan 8.380 nan 0.000 0.532 122 A N -0.145 121.981 122.820 -1.156 0.000 2.042 122 A HA -0.172 4.148 4.320 -0.001 0.000 0.222 122 A C 1.690 178.997 177.584 -0.462 0.000 1.167 122 A CA 2.567 54.242 52.037 -0.604 0.000 0.649 122 A CB -1.263 17.413 19.000 -0.540 0.000 0.809 122 A HN 0.970 nan 8.150 nan 0.000 0.457 123 S N -1.066 114.306 115.700 -0.547 0.000 2.556 123 S HA 0.127 4.596 4.470 -0.001 0.000 0.216 123 S C 0.755 175.285 174.600 -0.117 0.000 0.970 123 S CA 0.439 58.517 58.200 -0.204 0.000 0.912 123 S CB -0.865 62.306 63.200 -0.048 0.000 0.790 123 S HN 0.672 nan 8.310 nan 0.000 0.504 124 T N 1.107 115.576 114.554 -0.142 0.000 2.889 124 T HA 0.549 4.899 4.350 -0.001 0.000 0.291 124 T C -3.113 171.582 174.700 -0.009 0.000 0.995 124 T CA -2.160 59.913 62.100 -0.046 0.000 1.092 124 T CB 0.518 69.377 68.868 -0.015 0.000 0.954 124 T HN -0.051 nan 8.240 nan 0.000 0.506 125 P HA 0.166 nan 4.420 nan 0.000 0.262 125 P C -1.994 175.326 177.300 0.034 0.000 1.182 125 P CA -1.238 61.870 63.100 0.013 0.000 0.761 125 P CB -0.052 31.652 31.700 0.007 0.000 0.795 126 P HA -0.164 nan 4.420 nan 0.000 0.220 126 P C 0.837 178.145 177.300 0.013 0.000 1.148 126 P CA 1.359 64.484 63.100 0.041 0.000 0.803 126 P CB -0.090 31.617 31.700 0.011 0.000 0.782 127 D N -1.448 118.945 120.400 -0.013 0.000 2.340 127 D HA -0.009 4.630 4.640 -0.001 0.000 0.220 127 D C 0.307 176.559 176.300 -0.082 0.000 1.039 127 D CA 0.488 54.460 54.000 -0.047 0.000 0.866 127 D CB -0.120 40.659 40.800 -0.035 0.000 0.913 127 D HN 0.128 nan 8.370 nan 0.000 0.523 128 K N -0.443 119.926 120.400 -0.051 0.000 2.385 128 K HA 0.386 4.706 4.320 -0.001 0.000 0.248 128 K C -1.005 175.599 176.600 0.006 0.000 0.955 128 K CA -0.901 55.352 56.287 -0.056 0.000 0.816 128 K CB 1.661 34.163 32.500 0.003 0.000 1.250 128 K HN -0.204 nan 8.250 nan 0.000 0.434 129 F N 1.174 121.107 119.950 -0.028 0.000 2.396 129 F HA 0.447 4.974 4.527 -0.001 0.000 0.343 129 F C 0.340 176.085 175.800 -0.090 0.000 1.104 129 F CA -0.934 57.003 58.000 -0.105 0.000 1.161 129 F CB 1.522 40.415 39.000 -0.179 0.000 1.146 129 F HN 0.467 nan 8.300 nan 0.000 0.522 130 A N 2.051 124.930 122.820 0.097 0.000 2.522 130 A HA 0.675 4.994 4.320 -0.001 0.000 0.285 130 A C 0.362 177.921 177.584 -0.042 0.000 1.198 130 A CA -0.090 51.960 52.037 0.021 0.000 0.742 130 A CB 0.659 19.676 19.000 0.028 0.000 1.176 130 A HN 0.850 nan 8.150 nan 0.000 0.444 131 A N 2.226 124.998 122.820 -0.081 0.000 2.072 131 A HA -0.001 4.319 4.320 -0.001 0.000 0.216 131 A C 1.158 178.708 177.584 -0.056 0.000 1.156 131 A CA 0.999 52.973 52.037 -0.105 0.000 0.701 131 A CB -0.307 18.608 19.000 -0.141 0.000 0.816 131 A HN 0.875 nan 8.150 nan 0.000 0.458 132 N N 0.756 119.434 118.700 -0.036 0.000 2.623 132 N HA 0.169 4.908 4.740 -0.001 0.000 0.263 132 N C -0.261 175.240 175.510 -0.014 0.000 1.218 132 N CA 0.541 53.577 53.050 -0.024 0.000 0.949 132 N CB 0.133 38.610 38.487 -0.016 0.000 1.270 132 N HN 0.312 nan 8.380 nan 0.000 0.507 133 V N -4.598 115.308 119.914 -0.014 0.000 3.001 133 V HA 0.739 4.859 4.120 -0.001 0.000 0.314 133 V C 1.140 177.235 176.094 0.001 0.000 1.099 133 V CA -0.822 61.477 62.300 -0.002 0.000 0.989 133 V CB 1.305 33.128 31.823 0.000 0.000 1.040 133 V HN 0.017 nan 8.190 nan 0.000 0.434 134 A N 1.858 124.685 122.820 0.012 0.000 2.014 134 A HA -0.058 4.262 4.320 -0.001 0.000 0.218 134 A C 1.713 179.311 177.584 0.023 0.000 1.163 134 A CA 1.504 53.549 52.037 0.014 0.000 0.652 134 A CB -0.859 18.156 19.000 0.024 0.000 0.808 134 A HN 1.092 nan 8.150 nan 0.000 0.449 135 N N -0.075 118.646 118.700 0.034 0.000 2.515 135 N HA -0.044 4.696 4.740 -0.001 0.000 0.185 135 N C 1.103 176.640 175.510 0.045 0.000 1.109 135 N CA 1.433 54.514 53.050 0.050 0.000 0.903 135 N CB -0.022 38.507 38.487 0.070 0.000 0.969 135 N HN 0.306 nan 8.380 nan 0.000 0.450 136 V N -0.576 119.351 119.914 0.022 0.000 2.854 136 V HA 0.170 4.289 4.120 -0.001 0.000 0.236 136 V C 0.596 176.687 176.094 -0.007 0.000 1.157 136 V CA 0.517 62.825 62.300 0.013 0.000 1.187 136 V CB 0.287 32.106 31.823 -0.007 0.000 0.949 136 V HN 0.143 nan 8.190 nan 0.000 0.488 137 S N 0.715 116.401 115.700 -0.023 0.000 2.513 137 S HA 0.756 5.226 4.470 -0.001 0.000 0.299 137 S C -0.464 174.097 174.600 -0.065 0.000 1.087 137 S CA -0.405 57.769 58.200 -0.044 0.000 1.012 137 S CB 2.007 65.182 63.200 -0.042 0.000 1.044 137 S HN 0.400 nan 8.310 nan 0.000 0.485 138 I N -0.017 120.493 120.570 -0.100 0.000 3.133 138 I HA 0.665 4.835 4.170 -0.001 0.000 0.311 138 I C -0.666 175.375 176.117 -0.126 0.000 1.072 138 I CA -1.118 60.098 61.300 -0.140 0.000 1.015 138 I CB 1.198 39.072 38.000 -0.210 0.000 1.233 138 I HN 0.281 nan 8.210 nan 0.000 0.473 139 N N 2.738 121.356 118.700 -0.137 0.000 2.472 139 N HA 0.277 5.017 4.740 -0.001 0.000 0.277 139 N C -1.088 174.401 175.510 -0.035 0.000 1.081 139 N CA -0.358 52.656 53.050 -0.061 0.000 0.973 139 N CB 1.642 40.118 38.487 -0.020 0.000 1.105 139 N HN 0.580 nan 8.380 nan 0.000 0.470 140 K N 1.258 121.659 120.400 0.001 0.000 2.259 140 K HA 0.331 4.650 4.320 -0.001 0.000 0.252 140 K C -0.977 175.638 176.600 0.024 0.000 0.936 140 K CA -0.687 55.596 56.287 -0.006 0.000 0.810 140 K CB 1.629 34.069 32.500 -0.101 0.000 1.143 140 K HN 0.282 nan 8.250 nan 0.000 0.427 141 K N 5.461 125.843 120.400 -0.030 0.000 2.339 141 K HA 0.281 4.600 4.320 -0.001 0.000 0.264 141 K C -0.536 175.983 176.600 -0.136 0.000 0.986 141 K CA -0.807 55.378 56.287 -0.169 0.000 0.866 141 K CB 0.807 33.029 32.500 -0.462 0.000 1.103 141 K HN 0.560 nan 8.250 nan 0.000 0.441 142 I N 6.210 126.716 120.570 -0.106 0.000 2.363 142 I HA 0.109 4.278 4.170 -0.001 0.000 0.292 142 I C 0.328 176.389 176.117 -0.093 0.000 1.075 142 I CA -0.336 60.916 61.300 -0.081 0.000 1.333 142 I CB 0.256 38.222 38.000 -0.056 0.000 1.415 142 I HN 0.454 nan 8.210 nan 0.000 0.502 143 I N 6.864 127.380 120.570 -0.090 0.000 2.301 143 I HA 0.222 4.392 4.170 -0.001 0.000 0.292 143 I C 0.206 176.284 176.117 -0.064 0.000 1.046 143 I CA -0.339 60.908 61.300 -0.089 0.000 1.282 143 I CB 0.672 38.616 38.000 -0.093 0.000 1.409 143 I HN 0.452 nan 8.210 nan 0.000 0.484 144 Q N 7.467 127.232 119.800 -0.058 0.000 2.330 144 Q HA 0.455 4.794 4.340 -0.001 0.000 0.269 144 Q C -2.433 173.542 176.000 -0.040 0.000 1.022 144 Q CA -1.877 53.900 55.803 -0.043 0.000 0.796 144 Q CB 2.402 31.117 28.738 -0.038 0.000 1.271 144 Q HN 0.323 nan 8.270 nan 0.000 0.450 145 P HA 0.217 nan 4.420 nan 0.000 0.271 145 P C 0.708 177.993 177.300 -0.025 0.000 1.233 145 P CA 0.587 63.669 63.100 -0.029 0.000 0.764 145 P CB 0.726 32.411 31.700 -0.024 0.000 0.825 146 G N 2.058 110.843 108.800 -0.025 0.000 2.339 146 G HA2 -0.048 3.911 3.960 -0.001 0.000 0.209 146 G HA3 -0.048 3.911 3.960 -0.001 0.000 0.209 146 G C 0.200 175.086 174.900 -0.024 0.000 1.015 146 G CA 0.022 45.109 45.100 -0.022 0.000 0.635 146 G HN 0.861 nan 8.290 nan 0.000 0.499 147 A N 0.082 122.886 122.820 -0.028 0.000 2.350 147 A HA 0.757 5.077 4.320 -0.001 0.000 0.318 147 A C -0.031 177.530 177.584 -0.038 0.000 1.132 147 A CA -0.350 51.669 52.037 -0.030 0.000 0.811 147 A CB 1.096 20.079 19.000 -0.028 0.000 1.313 147 A HN 0.183 nan 8.150 nan 0.000 0.454 148 E N 1.290 121.467 120.200 -0.038 0.000 2.413 148 E HA 0.071 4.420 4.350 -0.001 0.000 0.263 148 E C -0.796 175.769 176.600 -0.057 0.000 1.015 148 E CA 0.237 56.609 56.400 -0.047 0.000 0.916 148 E CB 0.450 30.125 29.700 -0.040 0.000 0.947 148 E HN 0.438 nan 8.360 nan 0.000 0.440 149 D N 2.887 123.240 120.400 -0.077 0.000 2.348 149 D HA 0.049 4.688 4.640 -0.001 0.000 0.253 149 D C 0.092 176.335 176.300 -0.095 0.000 1.161 149 D CA 0.101 54.042 54.000 -0.098 0.000 0.876 149 D CB 0.593 41.308 40.800 -0.142 0.000 1.160 149 D HN 0.178 nan 8.370 nan 0.000 0.459 150 Q N 1.352 121.103 119.800 -0.080 0.000 2.259 150 Q HA 0.456 4.795 4.340 -0.001 0.000 0.246 150 Q C -0.176 175.781 176.000 -0.070 0.000 0.920 150 Q CA -0.666 55.100 55.803 -0.063 0.000 0.895 150 Q CB 1.765 30.477 28.738 -0.044 0.000 1.220 150 Q HN 0.338 nan 8.270 nan 0.000 0.439 151 I N 2.245 122.788 120.570 -0.046 0.000 2.330 151 I HA 0.359 4.529 4.170 -0.001 0.000 0.289 151 I C -0.056 176.055 176.117 -0.011 0.000 1.001 151 I CA -0.378 60.910 61.300 -0.020 0.000 1.193 151 I CB 0.650 38.659 38.000 0.015 0.000 1.345 151 I HN 0.501 nan 8.210 nan 0.000 0.461 152 K N 3.609 124.002 120.400 -0.012 0.000 2.375 152 K HA 0.566 4.886 4.320 -0.001 0.000 0.249 152 K C 0.080 176.667 176.600 -0.021 0.000 0.942 152 K CA -0.671 55.606 56.287 -0.016 0.000 0.806 152 K CB 3.048 35.535 32.500 -0.021 0.000 1.227 152 K HN 0.763 nan 8.250 nan 0.000 0.430 153 G N 1.208 109.994 108.800 -0.023 0.000 2.527 153 G HA2 0.387 4.347 3.960 -0.001 0.000 0.248 153 G HA3 0.387 4.347 3.960 -0.001 0.000 0.248 153 G C -1.036 173.840 174.900 -0.041 0.000 1.231 153 G CA -0.129 44.951 45.100 -0.034 0.000 0.838 153 G HN 0.370 nan 8.290 nan 0.000 0.570 154 L N 1.477 122.664 121.223 -0.060 0.000 2.505 154 L HA 0.576 4.915 4.340 -0.001 0.000 0.266 154 L C -0.436 176.401 176.870 -0.056 0.000 0.954 154 L CA -0.573 54.228 54.840 -0.064 0.000 0.852 154 L CB 1.936 43.912 42.059 -0.138 0.000 1.282 154 L HN 0.559 nan 8.230 nan 0.000 0.403 155 M N 4.134 123.731 119.600 -0.004 0.000 2.209 155 M HA 0.651 5.131 4.480 -0.001 0.000 0.355 155 M C -0.109 176.230 176.300 0.065 0.000 1.171 155 M CA -0.279 55.032 55.300 0.018 0.000 1.069 155 M CB 1.717 34.338 32.600 0.034 0.000 1.622 155 M HN 0.764 nan 8.290 nan 0.000 0.459 156 T N -1.413 113.179 114.554 0.063 0.000 2.883 156 T HA 0.501 4.851 4.350 -0.001 0.000 0.296 156 T C 0.054 174.816 174.700 0.103 0.000 1.117 156 T CA -0.934 61.248 62.100 0.138 0.000 1.006 156 T CB 1.527 70.459 68.868 0.107 0.000 1.191 156 T HN 0.533 nan 8.240 nan 0.000 0.508 157 N N -0.306 118.463 118.700 0.115 0.000 2.436 157 N HA 0.311 5.051 4.740 -0.001 0.000 0.178 157 N C -0.496 175.062 175.510 0.080 0.000 1.026 157 N CA 0.207 53.298 53.050 0.069 0.000 0.880 157 N CB -0.010 38.495 38.487 0.029 0.000 1.061 157 N HN 0.541 nan 8.380 nan 0.000 0.434 158 L N 0.807 122.100 121.223 0.117 0.000 2.476 158 L HA 0.531 4.870 4.340 -0.001 0.000 0.269 158 L C -1.741 175.243 176.870 0.190 0.000 0.965 158 L CA -0.417 54.498 54.840 0.124 0.000 0.845 158 L CB 1.529 43.642 42.059 0.090 0.000 1.259 158 L HN -0.065 nan 8.230 nan 0.000 0.403 159 I N 6.165 126.847 120.570 0.188 0.000 2.389 159 I HA 0.445 4.614 4.170 -0.001 0.000 0.288 159 I C -0.523 175.757 176.117 0.271 0.000 0.999 159 I CA -0.414 61.019 61.300 0.222 0.000 1.129 159 I CB 1.617 39.724 38.000 0.178 0.000 1.288 159 I HN 0.449 nan 8.210 nan 0.000 0.444 160 I N 6.396 127.113 120.570 0.246 0.000 2.307 160 I HA 0.329 4.499 4.170 -0.001 0.000 0.289 160 I C -0.316 175.977 176.117 0.293 0.000 1.021 160 I CA -0.287 61.197 61.300 0.307 0.000 1.224 160 I CB 0.538 38.707 38.000 0.282 0.000 1.376 160 I HN 0.377 nan 8.210 nan 0.000 0.470 161 F N 3.165 123.286 119.950 0.285 0.000 2.368 161 F HA 0.512 5.039 4.527 -0.001 0.000 0.315 161 F C 1.490 177.493 175.800 0.339 0.000 1.145 161 F CA -0.037 58.122 58.000 0.265 0.000 1.095 161 F CB 0.839 40.019 39.000 0.299 0.000 1.286 161 F HN 0.414 nan 8.300 nan 0.000 0.530 162 G N 0.671 109.634 108.800 0.272 0.000 2.653 162 G HA2 0.377 4.336 3.960 -0.001 0.000 0.265 162 G HA3 0.377 4.336 3.960 -0.001 0.000 0.265 162 G C -2.685 172.409 174.900 0.324 0.000 1.237 162 G CA -1.100 44.086 45.100 0.142 0.000 0.946 162 G HN 0.312 nan 8.290 nan 0.000 0.522 163 P HA 0.235 nan 4.420 nan 0.000 0.274 163 P C 0.634 178.051 177.300 0.196 0.000 1.246 163 P CA -0.088 63.128 63.100 0.193 0.000 0.795 163 P CB 0.952 32.712 31.700 0.101 0.000 1.006 164 G N 0.762 109.659 108.800 0.161 0.000 2.546 164 G HA2 0.201 4.161 3.960 -0.001 0.000 0.239 164 G HA3 0.201 4.161 3.960 -0.001 0.000 0.239 164 G C -1.561 173.350 174.900 0.019 0.000 1.476 164 G CA -0.763 44.446 45.100 0.181 0.000 1.064 164 G HN 0.267 nan 8.290 nan 0.000 0.561 165 P HA -0.018 nan 4.420 nan 0.000 0.218 165 P C 0.395 177.372 177.300 -0.538 0.000 1.148 165 P CA 0.639 63.632 63.100 -0.179 0.000 0.822 165 P CB 0.051 31.711 31.700 -0.067 0.000 0.784 166 V N 0.657 120.305 119.914 -0.444 0.000 2.348 166 V HA 0.052 4.171 4.120 -0.001 0.000 0.270 166 V C 1.444 177.374 176.094 -0.273 0.000 1.037 166 V CA -0.094 61.922 62.300 -0.473 0.000 0.872 166 V CB 0.883 32.554 31.823 -0.253 0.000 1.002 166 V HN -0.115 nan 8.190 nan 0.000 0.464 167 L N 4.069 125.095 121.223 -0.329 0.000 2.156 167 L HA -0.056 4.284 4.340 -0.001 0.000 0.208 167 L C 2.442 179.228 176.870 -0.140 0.000 1.095 167 L CA 1.718 56.387 54.840 -0.285 0.000 0.770 167 L CB -0.501 41.196 42.059 -0.604 0.000 0.914 167 L HN 0.826 nan 8.230 nan 0.000 0.439 168 S N -1.932 113.745 115.700 -0.039 0.000 2.660 168 S HA -0.023 4.446 4.470 -0.001 0.000 0.228 168 S C 0.187 174.770 174.600 -0.028 0.000 0.966 168 S CA 0.330 58.541 58.200 0.018 0.000 0.940 168 S CB -0.465 62.800 63.200 0.109 0.000 0.773 168 S HN 0.309 nan 8.310 nan 0.000 0.535 169 D N 2.152 122.530 120.400 -0.036 0.000 2.886 169 D HA 0.288 4.928 4.640 -0.001 0.000 0.355 169 D C -0.851 175.482 176.300 0.056 0.000 1.274 169 D CA -0.523 53.474 54.000 -0.006 0.000 0.836 169 D CB -0.127 40.647 40.800 -0.044 0.000 1.109 169 D HN 0.116 nan 8.370 nan 0.000 0.488 170 N N 1.219 119.957 118.700 0.064 0.000 2.138 170 N HA -0.032 4.708 4.740 -0.001 0.000 0.271 170 N C -0.578 175.125 175.510 0.322 0.000 1.272 170 N CA 0.751 53.910 53.050 0.181 0.000 0.819 170 N CB 0.199 38.806 38.487 0.200 0.000 1.052 170 N HN 0.230 nan 8.380 nan 0.000 0.479 171 F N 0.194 120.198 119.950 0.090 0.000 2.654 171 F HA 0.233 4.760 4.527 -0.001 0.000 0.314 171 F C -0.592 175.226 175.800 0.029 0.000 1.116 171 F CA -0.763 57.262 58.000 0.041 0.000 1.017 171 F CB 1.409 40.389 39.000 -0.033 0.000 1.285 171 F HN 0.339 nan 8.300 nan 0.000 0.448 172 T N 4.217 118.327 114.554 -0.740 0.000 2.855 172 T HA 0.755 5.105 4.350 -0.001 0.000 0.281 172 T C -1.237 172.992 174.700 -0.786 0.000 1.007 172 T CA -0.228 61.544 62.100 -0.547 0.000 1.009 172 T CB 1.440 70.168 68.868 -0.232 0.000 0.983 172 T HN 0.785 nan 8.240 nan 0.000 0.455 173 D N 1.801 121.979 120.400 -0.369 0.000 2.759 173 D HA 0.490 5.130 4.640 -0.001 0.000 0.321 173 D C -0.977 175.307 176.300 -0.027 0.000 1.267 173 D CA -0.640 53.244 54.000 -0.193 0.000 0.933 173 D CB 1.286 42.058 40.800 -0.045 0.000 1.431 173 D HN 0.592 nan 8.370 nan 0.000 0.504 174 S N -1.392 114.329 115.700 0.035 0.000 2.806 174 S HA 0.724 5.193 4.470 -0.001 0.000 0.315 174 S C 0.363 175.032 174.600 0.116 0.000 1.127 174 S CA -0.744 57.504 58.200 0.079 0.000 0.918 174 S CB 1.145 64.391 63.200 0.076 0.000 1.240 174 S HN 0.830 nan 8.310 nan 0.000 0.552 175 M N 1.669 121.341 119.600 0.119 0.000 2.069 175 M HA 0.581 5.060 4.480 -0.001 0.000 0.349 175 M C -0.623 175.723 176.300 0.076 0.000 1.194 175 M CA -0.486 54.885 55.300 0.119 0.000 1.081 175 M CB -0.794 nan 32.600 nan 0.000 1.500 175 M HN 0.555 nan 8.290 nan 0.000 0.438 176 I N 4.497 125.103 120.570 0.060 0.000 2.499 176 I HA 0.504 4.674 4.170 -0.001 0.000 0.296 176 I C 0.449 176.541 176.117 -0.042 0.000 0.992 176 I CA -0.731 60.579 61.300 0.018 0.000 1.297 176 I CB 1.573 39.590 38.000 0.028 0.000 1.410 176 I HN 0.729 nan 8.210 nan 0.000 0.507 177 M N 3.423 122.936 119.600 -0.144 0.000 2.055 177 M HA 0.124 4.603 4.480 -0.001 0.000 0.279 177 M C 0.603 176.732 176.300 -0.285 0.000 1.236 177 M CA -0.233 54.911 55.300 -0.260 0.000 1.074 177 M CB -0.312 31.959 32.600 -0.549 0.000 1.394 177 M HN 0.442 nan 8.290 nan 0.000 0.492 178 N N 0.226 118.773 118.700 -0.254 0.000 2.399 178 N HA 0.247 4.987 4.740 -0.001 0.000 0.259 178 N C 0.538 175.929 175.510 -0.197 0.000 1.160 178 N CA 0.829 53.787 53.050 -0.154 0.000 0.946 178 N CB 0.309 38.762 38.487 -0.056 0.000 1.156 178 N HN 0.799 nan 8.380 nan 0.000 0.489 179 G N 3.292 112.012 108.800 -0.134 0.000 2.728 179 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.269 179 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.269 179 G C -0.137 174.691 174.900 -0.120 0.000 1.334 179 G CA 0.392 45.455 45.100 -0.062 0.000 0.974 179 G HN 1.049 nan 8.290 nan 0.000 0.550 180 H N 0.104 119.189 119.070 0.024 0.000 3.045 180 H HA 0.491 5.046 4.556 -0.001 0.000 0.372 180 H C 0.439 175.794 175.328 0.045 0.000 1.298 180 H CA 0.727 56.796 56.048 0.036 0.000 1.416 180 H CB 0.429 30.204 29.762 0.022 0.000 1.369 180 H HN 0.996 nan 8.280 nan 0.000 0.604 181 S N 1.991 117.818 115.700 0.211 0.000 2.652 181 S HA 0.240 4.709 4.470 -0.001 0.000 0.252 181 S C -1.977 172.763 174.600 0.233 0.000 1.219 181 S CA -1.423 56.875 58.200 0.163 0.000 1.151 181 S CB 0.698 63.969 63.200 0.119 0.000 1.080 181 S HN 0.656 nan 8.310 nan 0.000 0.481 182 P HA -0.092 nan 4.420 nan 0.000 0.219 182 P C 1.471 178.948 177.300 0.295 0.000 1.146 182 P CA 0.917 64.205 63.100 0.312 0.000 0.808 182 P CB -0.357 31.470 31.700 0.211 0.000 0.779 183 I N -2.518 118.181 120.570 0.214 0.000 3.001 183 I HA -0.033 4.137 4.170 -0.001 0.000 0.268 183 I C 1.350 177.587 176.117 0.199 0.000 1.267 183 I CA 1.534 62.951 61.300 0.195 0.000 1.472 183 I CB -0.745 37.343 38.000 0.146 0.000 1.089 183 I HN -0.076 nan 8.210 nan 0.000 0.468 184 S N -0.474 115.342 115.700 0.195 0.000 2.629 184 S HA 0.282 4.752 4.470 -0.001 0.000 0.236 184 S C 0.637 175.343 174.600 0.178 0.000 1.010 184 S CA -0.537 57.768 58.200 0.176 0.000 0.981 184 S CB -0.127 63.158 63.200 0.141 0.000 0.919 184 S HN 0.626 nan 8.310 nan 0.000 0.514 185 E N 0.734 121.061 120.200 0.211 0.000 2.887 185 E HA 0.425 4.774 4.350 -0.001 0.000 0.206 185 E C 1.008 177.595 176.600 -0.022 0.000 0.983 185 E CA -0.005 56.485 56.400 0.150 0.000 1.141 185 E CB 0.637 30.495 29.700 0.262 0.000 1.061 185 E HN 0.482 nan 8.360 nan 0.000 0.468 186 G N 0.892 109.742 108.800 0.083 0.000 2.320 186 G HA2 -0.403 3.557 3.960 -0.001 0.000 0.242 186 G HA3 -0.403 3.557 3.960 -0.001 0.000 0.242 186 G C 0.838 175.706 174.900 -0.054 0.000 1.033 186 G CA 0.443 45.556 45.100 0.021 0.000 0.620 186 G HN 0.327 nan 8.290 nan 0.000 0.517 187 F N 1.753 121.717 119.950 0.024 0.000 2.126 187 F HA 0.301 4.828 4.527 -0.001 0.000 0.299 187 F C 2.344 178.233 175.800 0.147 0.000 1.096 187 F CA 2.380 60.402 58.000 0.037 0.000 1.255 187 F CB -0.746 38.276 39.000 0.038 0.000 0.997 187 F HN 1.217 nan 8.300 nan 0.000 0.479 188 G N -0.090 108.912 108.800 0.337 0.000 2.750 188 G HA2 0.232 4.192 3.960 -0.001 0.000 0.228 188 G HA3 0.232 4.192 3.960 -0.001 0.000 0.228 188 G C -0.774 174.254 174.900 0.214 0.000 1.367 188 G CA -0.479 44.764 45.100 0.238 0.000 0.871 188 G HN 1.129 nan 8.290 nan 0.000 0.560 189 A N -0.601 122.308 122.820 0.149 0.000 2.582 189 A HA 0.802 5.122 4.320 -0.001 0.000 0.297 189 A C 0.084 177.721 177.584 0.089 0.000 1.059 189 A CA 0.531 52.640 52.037 0.119 0.000 0.705 189 A CB 0.856 19.926 19.000 0.117 0.000 1.279 189 A HN 2.126 nan 8.150 nan 0.000 0.404 190 R N 2.006 122.551 120.500 0.074 0.000 2.640 190 R HA 0.420 4.760 4.340 -0.001 0.000 0.270 190 R C -0.530 175.810 176.300 0.067 0.000 1.024 190 R CA 0.085 56.222 56.100 0.063 0.000 1.085 190 R CB 0.168 30.496 30.300 0.047 0.000 0.963 190 R HN 0.532 nan 8.270 nan 0.000 0.426 191 M N 3.642 123.283 119.600 0.068 0.000 2.436 191 M HA 0.393 4.872 4.480 -0.001 0.000 0.331 191 M C -0.449 175.903 176.300 0.087 0.000 1.135 191 M CA -0.661 54.677 55.300 0.063 0.000 0.987 191 M CB 1.933 34.562 32.600 0.049 0.000 1.687 191 M HN 0.693 nan 8.290 nan 0.000 0.445 192 M N 3.685 123.337 119.600 0.088 0.000 2.321 192 M HA 0.595 5.075 4.480 -0.001 0.000 0.315 192 M C -0.874 175.475 176.300 0.082 0.000 1.052 192 M CA -0.497 54.887 55.300 0.140 0.000 0.936 192 M CB 2.460 35.180 32.600 0.200 0.000 1.639 192 M HN 0.536 nan 8.290 nan 0.000 0.433 193 I N 2.448 123.106 120.570 0.147 0.000 2.441 193 I HA 0.444 4.614 4.170 -0.001 0.000 0.295 193 I C -0.211 176.042 176.117 0.227 0.000 0.994 193 I CA -0.786 60.596 61.300 0.136 0.000 1.144 193 I CB 1.834 39.920 38.000 0.143 0.000 1.314 193 I HN 0.619 nan 8.210 nan 0.000 0.445 194 R N 5.235 125.829 120.500 0.156 0.000 2.229 194 R HA 0.525 4.865 4.340 -0.001 0.000 0.328 194 R C -1.357 175.170 176.300 0.378 0.000 1.009 194 R CA -0.405 55.831 56.100 0.225 0.000 0.864 194 R CB 1.251 31.550 30.300 -0.000 0.000 1.085 194 R HN 0.362 nan 8.270 nan 0.000 0.453 195 F N 2.100 122.212 119.950 0.270 0.000 2.569 195 F HA 0.335 4.862 4.527 -0.001 0.000 0.312 195 F C -0.983 175.037 175.800 0.366 0.000 1.109 195 F CA -1.224 56.929 58.000 0.255 0.000 0.919 195 F CB 1.562 40.690 39.000 0.213 0.000 1.211 195 F HN 0.488 nan 8.300 nan 0.000 0.446 196 C N 9.388 128.464 119.300 -0.374 0.000 2.301 196 C HA 0.473 4.933 4.460 -0.001 0.000 0.313 196 C C -1.389 173.289 174.990 -0.520 0.000 1.121 196 C CA -1.845 57.051 59.018 -0.204 0.000 1.507 196 C CB 0.105 27.714 27.740 -0.217 0.000 1.975 196 C HN 0.701 nan 8.230 nan 0.000 0.425 197 P HA -0.083 nan 4.420 nan 0.000 0.223 197 P C 1.149 178.393 177.300 -0.093 0.000 1.151 197 P CA 1.383 64.410 63.100 -0.122 0.000 0.787 197 P CB 0.097 31.843 31.700 0.077 0.000 0.788 198 S N -2.108 113.561 115.700 -0.052 0.000 2.575 198 S HA 0.064 4.533 4.470 -0.001 0.000 0.215 198 S C 0.768 175.323 174.600 -0.075 0.000 0.966 198 S CA -0.373 57.807 58.200 -0.033 0.000 0.911 198 S CB -1.123 62.107 63.200 0.050 0.000 0.780 198 S HN 0.018 nan 8.310 nan 0.000 0.514 199 C N 3.085 122.312 119.300 -0.121 0.000 2.225 199 C HA 0.598 5.058 4.460 -0.001 0.000 0.328 199 C C 0.091 175.010 174.990 -0.118 0.000 1.187 199 C CA -1.082 57.882 59.018 -0.091 0.000 1.665 199 C CB -1.044 26.647 27.740 -0.082 0.000 2.253 199 C HN 0.552 nan 8.230 nan 0.000 0.497 200 L N 4.611 125.764 121.223 -0.117 0.000 2.282 200 L HA 0.377 4.717 4.340 -0.001 0.000 0.288 200 L C 0.126 176.940 176.870 -0.093 0.000 1.033 200 L CA -0.324 54.473 54.840 -0.072 0.000 0.807 200 L CB 0.604 42.623 42.059 -0.067 0.000 1.209 200 L HN 0.627 nan 8.230 nan 0.000 0.423 201 N N 2.008 120.663 118.700 -0.075 0.000 2.441 201 N HA 0.200 4.939 4.740 -0.001 0.000 0.251 201 N C -0.590 174.960 175.510 0.067 0.000 1.242 201 N CA -0.032 52.937 53.050 -0.135 0.000 0.898 201 N CB 1.670 40.004 38.487 -0.255 0.000 1.100 201 N HN 0.196 nan 8.380 nan 0.000 0.443 202 V N 2.878 122.851 119.914 0.099 0.000 2.540 202 V HA 0.585 4.705 4.120 -0.001 0.000 0.302 202 V C -0.423 175.859 176.094 0.313 0.000 1.035 202 V CA -0.729 61.617 62.300 0.076 0.000 0.873 202 V CB 0.801 32.576 31.823 -0.080 0.000 0.992 202 V HN 0.594 nan 8.190 nan 0.000 0.428 203 F N 1.937 122.010 119.950 0.204 0.000 2.675 203 F HA 0.711 5.238 4.527 -0.001 0.000 0.324 203 F C -0.495 175.399 175.800 0.157 0.000 1.106 203 F CA -1.299 56.804 58.000 0.173 0.000 0.970 203 F CB 1.538 40.628 39.000 0.150 0.000 1.385 203 F HN 0.340 nan 8.300 nan 0.000 0.489 204 N N -0.125 118.777 118.700 0.337 0.000 2.443 204 N HA 0.461 5.201 4.740 -0.001 0.000 0.293 204 N C -1.759 173.950 175.510 0.331 0.000 1.159 204 N CA -1.002 52.200 53.050 0.253 0.000 0.904 204 N CB 1.430 40.016 38.487 0.166 0.000 1.214 204 N HN 0.628 nan 8.380 nan 0.000 0.513 205 N N 0.031 118.901 118.700 0.284 0.000 2.397 205 N HA 0.242 4.981 4.740 -0.001 0.000 0.291 205 N C -1.542 174.080 175.510 0.187 0.000 1.065 205 N CA -0.455 52.736 53.050 0.236 0.000 0.884 205 N CB 2.227 40.888 38.487 0.289 0.000 1.551 205 N HN 0.092 nan 8.380 nan 0.000 0.487 206 V N 2.757 122.746 119.914 0.125 0.000 2.470 206 V HA 0.128 4.247 4.120 -0.001 0.000 0.276 206 V C 0.055 176.279 176.094 0.217 0.000 1.040 206 V CA 0.386 62.770 62.300 0.141 0.000 1.008 206 V CB 0.713 32.569 31.823 0.055 0.000 0.990 206 V HN 0.648 nan 8.190 nan 0.000 0.477 207 Q N 2.385 122.341 119.800 0.260 0.000 2.359 207 Q HA 0.396 4.736 4.340 -0.001 0.000 0.274 207 Q C -0.848 175.207 176.000 0.092 0.000 1.074 207 Q CA -0.893 55.042 55.803 0.219 0.000 0.810 207 Q CB 2.573 31.419 28.738 0.180 0.000 1.342 207 Q HN 0.715 nan 8.270 nan 0.000 0.427 208 E N 1.610 121.774 120.200 -0.060 0.000 2.265 208 E HA 0.002 4.351 4.350 -0.001 0.000 0.272 208 E C -0.618 175.833 176.600 -0.248 0.000 1.067 208 E CA 0.090 56.215 56.400 -0.459 0.000 0.900 208 E CB 0.172 29.684 29.700 -0.314 0.000 1.017 208 E HN 0.334 nan 8.360 nan 0.000 0.431 209 N N 5.745 124.284 118.700 -0.269 0.000 2.576 209 N HA -0.108 4.632 4.740 -0.001 0.000 0.307 209 N C -0.574 174.874 175.510 -0.105 0.000 1.213 209 N CA 0.408 53.376 53.050 -0.138 0.000 1.156 209 N CB -0.285 38.131 38.487 -0.118 0.000 1.463 209 N HN 0.418 nan 8.380 nan 0.000 0.504 215 F N 5.586 125.542 119.950 0.010 0.000 2.421 215 F HA 0.845 5.372 4.527 -0.001 0.000 0.337 215 F C 0.527 176.334 175.800 0.013 0.000 1.105 215 F CA 0.298 58.306 58.000 0.013 0.000 1.049 215 F CB 2.029 41.034 39.000 0.009 0.000 1.139 215 F HN 0.648 nan 8.300 nan 0.000 0.479 216 S N 2.726 118.544 115.700 0.197 0.000 2.625 216 S HA 0.618 5.088 4.470 -0.001 0.000 0.271 216 S C -1.185 173.486 174.600 0.118 0.000 1.161 216 S CA -1.315 56.957 58.200 0.120 0.000 0.820 216 S CB 1.837 65.073 63.200 0.060 0.000 1.137 216 S HN 0.584 nan 8.310 nan 0.000 0.470 217 R N 0.702 121.252 120.500 0.083 0.000 2.216 217 R HA 0.458 4.797 4.340 -0.001 0.000 0.332 217 R C -0.710 175.624 176.300 0.056 0.000 1.056 217 R CA -0.677 55.471 56.100 0.080 0.000 0.901 217 R CB 0.733 31.070 30.300 0.061 0.000 1.039 217 R HN 0.422 nan 8.270 nan 0.000 0.456 218 R N 1.953 122.504 120.500 0.085 0.000 2.338 218 R HA 0.371 4.711 4.340 -0.001 0.000 0.317 218 R C -1.087 175.204 176.300 -0.014 0.000 0.968 218 R CA -0.612 55.493 56.100 0.008 0.000 0.849 218 R CB 1.636 31.952 30.300 0.027 0.000 1.128 218 R HN 0.735 nan 8.270 nan 0.000 0.448 219 A N 4.628 127.343 122.820 -0.175 0.000 2.328 219 A HA 0.567 4.886 4.320 -0.001 0.000 0.284 219 A C -1.131 176.176 177.584 -0.461 0.000 1.160 219 A CA -0.140 51.775 52.037 -0.203 0.000 0.818 219 A CB 0.163 19.062 19.000 -0.168 0.000 1.087 219 A HN 0.723 nan 8.150 nan 0.000 0.504 220 Y N 0.253 120.220 120.300 -0.555 0.000 2.605 220 Y HA 0.610 5.160 4.550 -0.001 0.000 0.343 220 Y C -0.220 175.169 175.900 -0.852 0.000 1.036 220 Y CA -0.863 56.764 58.100 -0.787 0.000 1.065 220 Y CB 1.995 39.901 38.460 -0.923 0.000 1.288 220 Y HN 0.738 nan 8.280 nan 0.000 0.481 221 F N 0.020 119.738 119.950 -0.386 0.000 2.492 221 F HA 0.929 5.456 4.527 -0.001 0.000 0.327 221 F C -0.146 175.655 175.800 0.003 0.000 1.079 221 F CA -1.723 56.114 58.000 -0.271 0.000 0.967 221 F CB 0.609 39.394 39.000 -0.360 0.000 1.169 221 F HN 0.492 nan 8.300 nan 0.000 0.472 222 A N 1.602 124.644 122.820 0.371 0.000 2.462 222 A HA 0.182 4.502 4.320 -0.001 0.000 0.243 222 A C -0.157 177.707 177.584 0.467 0.000 1.076 222 A CA -0.306 51.979 52.037 0.413 0.000 0.773 222 A CB -0.036 19.158 19.000 0.324 0.000 1.010 222 A HN 0.822 nan 8.150 nan 0.000 0.493 223 D N 2.871 123.533 120.400 0.436 0.000 2.339 223 D HA 0.191 4.830 4.640 -0.001 0.000 0.256 223 D C -1.448 175.024 176.300 0.286 0.000 1.214 223 D CA -1.796 52.489 54.000 0.476 0.000 0.877 223 D CB 1.114 42.140 40.800 0.377 0.000 1.111 223 D HN 0.195 nan 8.370 nan 0.000 0.478 224 P HA -0.077 nan 4.420 nan 0.000 0.225 224 P C 0.915 178.314 177.300 0.166 0.000 1.148 224 P CA 0.585 63.797 63.100 0.187 0.000 0.779 224 P CB 0.198 31.955 31.700 0.094 0.000 0.780 225 A N -0.136 122.738 122.820 0.090 0.000 1.969 225 A HA -0.124 4.196 4.320 -0.001 0.000 0.218 225 A C 2.120 179.634 177.584 -0.115 0.000 1.169 225 A CA 1.202 53.208 52.037 -0.051 0.000 0.635 225 A CB -1.433 17.540 19.000 -0.045 0.000 0.810 225 A HN 0.200 nan 8.150 nan 0.000 0.445 226 L N -0.456 120.745 121.223 -0.035 0.000 2.131 226 L HA -0.030 4.309 4.340 -0.001 0.000 0.206 226 L C 2.370 179.257 176.870 0.028 0.000 1.087 226 L CA 2.560 57.365 54.840 -0.059 0.000 0.767 226 L CB -0.939 41.107 42.059 -0.021 0.000 0.917 226 L HN 0.336 nan 8.230 nan 0.000 0.441 227 T N 0.210 114.832 114.554 0.113 0.000 2.665 227 T HA -0.242 4.108 4.350 -0.001 0.000 0.268 227 T C 1.791 176.619 174.700 0.213 0.000 1.035 227 T CA 1.973 64.195 62.100 0.204 0.000 1.151 227 T CB -0.502 68.528 68.868 0.270 0.000 0.862 227 T HN 0.299 nan 8.240 nan 0.000 0.438 228 L N 0.632 121.869 121.223 0.023 0.000 2.017 228 L HA 0.071 4.411 4.340 -0.001 0.000 0.208 228 L C 2.389 179.087 176.870 -0.286 0.000 1.073 228 L CA 1.700 56.308 54.840 -0.387 0.000 0.745 228 L CB -0.665 40.974 42.059 -0.700 0.000 0.894 228 L HN 0.247 nan 8.230 nan 0.000 0.432 229 M N -1.506 117.951 119.600 -0.238 0.000 2.149 229 M HA -0.272 4.207 4.480 -0.001 0.000 0.261 229 M C 2.316 178.519 176.300 -0.162 0.000 1.064 229 M CA 1.974 57.135 55.300 -0.232 0.000 1.102 229 M CB -0.605 31.852 32.600 -0.238 0.000 1.369 229 M HN 0.491 nan 8.290 nan 0.000 0.408 230 H N 0.654 119.641 119.070 -0.138 0.000 2.267 230 H HA -0.165 4.391 4.556 -0.001 0.000 0.297 230 H C 1.891 177.149 175.328 -0.117 0.000 1.080 230 H CA 2.154 58.140 56.048 -0.104 0.000 1.278 230 H CB 0.087 29.856 29.762 0.012 0.000 1.365 230 H HN 0.221 nan 8.280 nan 0.000 0.489 231 E N 0.578 120.793 120.200 0.025 0.000 2.118 231 E HA -0.157 4.192 4.350 -0.001 0.000 0.195 231 E C 2.608 179.143 176.600 -0.108 0.000 0.992 231 E CA 0.974 57.395 56.400 0.035 0.000 0.804 231 E CB -0.376 29.375 29.700 0.086 0.000 0.741 231 E HN 0.567 nan 8.360 nan 0.000 0.458 232 L N 0.387 121.497 121.223 -0.189 0.000 2.131 232 L HA -0.146 4.193 4.340 -0.001 0.000 0.210 232 L C 2.496 179.189 176.870 -0.294 0.000 1.092 232 L CA 0.723 55.439 54.840 -0.208 0.000 0.759 232 L CB -0.405 41.516 42.059 -0.232 0.000 0.903 232 L HN 0.095 nan 8.230 nan 0.000 0.435 233 I N -1.109 119.212 120.570 -0.414 0.000 2.226 233 I HA -0.317 3.853 4.170 -0.001 0.000 0.245 233 I C 2.639 178.299 176.117 -0.763 0.000 1.100 233 I CA 1.054 61.988 61.300 -0.609 0.000 1.374 233 I CB -0.518 37.118 38.000 -0.606 0.000 1.057 233 I HN 0.310 nan 8.210 nan 0.000 0.413 234 H N 0.229 119.040 119.070 -0.432 0.000 2.321 234 H HA -0.114 4.441 4.556 -0.000 0.000 0.300 234 H C 2.523 177.756 175.328 -0.158 0.000 1.087 234 H CA 1.514 57.405 56.048 -0.262 0.000 1.319 234 H CB -0.541 29.113 29.762 -0.179 0.000 1.379 234 H HN 0.143 nan 8.280 nan 0.000 0.501 235 V N 1.260 121.164 119.914 -0.016 0.000 2.250 235 V HA -0.270 3.849 4.120 -0.001 0.000 0.250 235 V C 2.770 178.860 176.094 -0.006 0.000 1.060 235 V CA 1.876 64.168 62.300 -0.014 0.000 1.030 235 V CB -0.840 30.965 31.823 -0.030 0.000 0.643 235 V HN 0.200 nan 8.190 nan 0.000 0.445 236 L N -0.270 120.900 121.223 -0.087 0.000 2.012 236 L HA -0.227 4.112 4.340 -0.001 0.000 0.210 236 L C 2.370 179.356 176.870 0.193 0.000 1.073 236 L CA 2.206 57.042 54.840 -0.007 0.000 0.748 236 L CB -0.904 41.065 42.059 -0.151 0.000 0.891 236 L HN 0.488 nan 8.230 nan 0.000 0.431 237 H N -1.579 117.543 119.070 0.087 0.000 2.319 237 H HA -0.111 4.445 4.556 -0.001 0.000 0.299 237 H C 2.073 177.506 175.328 0.176 0.000 1.092 237 H CA 0.674 56.796 56.048 0.123 0.000 1.302 237 H CB -0.415 29.399 29.762 0.085 0.000 1.373 237 H HN 0.529 nan 8.280 nan 0.000 0.497 238 G N 0.869 109.824 108.800 0.259 0.000 2.440 238 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.218 238 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.218 238 G C 1.655 176.660 174.900 0.175 0.000 1.154 238 G CA 0.724 45.938 45.100 0.189 0.000 0.767 238 G HN 0.225 nan 8.290 nan 0.000 0.552 239 L N -1.215 120.090 121.223 0.135 0.000 2.131 239 L HA -0.053 4.286 4.340 -0.001 0.000 0.210 239 L C 2.426 179.287 176.870 -0.014 0.000 1.092 239 L CA 0.781 55.652 54.840 0.052 0.000 0.759 239 L CB -0.267 41.781 42.059 -0.019 0.000 0.903 239 L HN 0.222 nan 8.230 nan 0.000 0.435 240 Y N -0.088 120.278 120.300 0.110 0.000 2.529 240 Y HA 0.095 4.644 4.550 -0.001 0.000 0.290 240 Y C 1.763 177.842 175.900 0.299 0.000 1.177 240 Y CA 0.532 58.724 58.100 0.153 0.000 1.305 240 Y CB 0.067 38.649 38.460 0.202 0.000 1.047 240 Y HN 0.265 nan 8.280 nan 0.000 0.522 241 G N 1.679 110.697 108.800 0.362 0.000 2.221 241 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.265 241 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.265 241 G C 0.513 175.613 174.900 0.333 0.000 1.041 241 G CA 0.682 45.974 45.100 0.321 0.000 0.807 241 G HN 0.655 nan 8.290 nan 0.000 0.502 242 I N -3.169 117.601 120.570 0.334 0.000 3.707 242 I HA 0.497 4.666 4.170 -0.001 0.000 0.330 242 I C 0.669 176.882 176.117 0.160 0.000 1.572 242 I CA -0.581 60.872 61.300 0.255 0.000 1.104 242 I CB 0.645 38.795 38.000 0.251 0.000 1.240 242 I HN 0.035 nan 8.210 nan 0.000 0.475 243 K N 2.951 123.460 120.400 0.183 0.000 2.155 243 K HA 0.419 4.739 4.320 -0.001 0.000 0.240 243 K C -0.715 175.956 176.600 0.119 0.000 1.193 243 K CA -0.286 56.091 56.287 0.151 0.000 1.104 243 K CB 0.108 32.707 32.500 0.166 0.000 1.558 243 K HN 0.465 nan 8.250 nan 0.000 0.313 244 I N 1.995 122.625 120.570 0.100 0.000 2.336 244 I HA 0.083 4.253 4.170 -0.001 0.000 0.292 244 I C 0.197 176.354 176.117 0.066 0.000 0.991 244 I CA -0.501 60.857 61.300 0.096 0.000 1.227 244 I CB 1.931 39.998 38.000 0.112 0.000 1.366 244 I HN 0.308 nan 8.210 nan 0.000 0.466 245 S N 4.779 120.517 115.700 0.064 0.000 2.564 245 S HA 0.165 4.635 4.470 -0.001 0.000 0.278 245 S C 0.068 174.692 174.600 0.041 0.000 1.333 245 S CA -0.615 57.614 58.200 0.048 0.000 1.048 245 S CB 0.222 63.455 63.200 0.056 0.000 0.900 245 S HN 0.494 nan 8.310 nan 0.000 0.505 246 N N 1.671 120.386 118.700 0.025 0.000 2.345 246 N HA 0.047 4.787 4.740 -0.001 0.000 0.243 246 N C -0.122 175.406 175.510 0.031 0.000 1.246 246 N CA 0.128 53.194 53.050 0.025 0.000 0.863 246 N CB -0.118 38.379 38.487 0.017 0.000 1.096 246 N HN 0.483 nan 8.380 nan 0.000 0.446 247 L N 2.498 123.740 121.223 0.031 0.000 2.605 247 L HA -0.044 4.296 4.340 -0.001 0.000 0.296 247 L C -1.447 175.429 176.870 0.011 0.000 1.255 247 L CA -0.752 54.103 54.840 0.026 0.000 0.879 247 L CB -0.276 41.799 42.059 0.026 0.000 1.124 247 L HN 0.464 nan 8.230 nan 0.000 0.507 248 P HA 0.112 nan 4.420 nan 0.000 0.274 248 P C -0.539 176.729 177.300 -0.054 0.000 1.256 248 P CA -0.244 62.840 63.100 -0.027 0.000 0.795 248 P CB 0.669 32.362 31.700 -0.012 0.000 1.038 249 I N 1.062 121.532 120.570 -0.167 0.000 2.268 249 I HA 0.147 4.317 4.170 -0.001 0.000 0.290 249 I C 0.795 176.975 176.117 0.106 0.000 1.125 249 I CA -0.142 61.076 61.300 -0.136 0.000 1.236 249 I CB -0.103 37.668 38.000 -0.382 0.000 1.469 249 I HN 0.289 nan 8.210 nan 0.000 0.512 250 T N 3.506 118.160 114.554 0.165 0.000 2.807 250 T HA 0.586 4.935 4.350 -0.001 0.000 0.279 250 T C -1.974 172.672 174.700 -0.090 0.000 0.993 250 T CA -1.758 60.363 62.100 0.034 0.000 0.970 250 T CB 1.949 70.806 68.868 -0.019 0.000 0.950 250 T HN 0.185 nan 8.240 nan 0.000 0.441 258 M N 2.322 122.019 119.600 0.162 0.000 2.227 258 M HA 0.431 4.910 4.480 -0.001 0.000 0.335 258 M C -0.478 175.951 176.300 0.216 0.000 1.053 258 M CA -0.767 54.582 55.300 0.081 0.000 0.973 258 M CB 1.105 33.765 32.600 0.100 0.000 1.623 258 M HN 0.982 nan 8.290 nan 0.000 0.434 259 Q N 3.670 123.507 119.800 0.061 0.000 2.326 259 Q HA 0.094 4.434 4.340 -0.001 0.000 0.314 259 Q C -1.203 174.922 176.000 0.209 0.000 1.091 259 Q CA 1.327 57.184 55.803 0.089 0.000 0.974 259 Q CB 0.306 29.047 28.738 0.005 0.000 1.220 259 Q HN 0.999 nan 8.270 nan 0.000 0.398 260 H N -1.070 118.072 119.070 0.120 0.000 2.950 260 H HA 0.477 5.033 4.556 -0.001 0.000 0.307 260 H C -1.553 173.830 175.328 0.091 0.000 1.403 260 H CA -0.558 55.547 56.048 0.095 0.000 1.145 260 H CB 0.372 30.192 29.762 0.097 0.000 1.844 260 H HN 0.620 nan 8.280 nan 0.000 0.515 261 S N 0.286 116.093 115.700 0.178 0.000 2.585 261 S HA 0.187 4.657 4.470 -0.001 0.000 0.277 261 S C -0.143 174.543 174.600 0.144 0.000 1.241 261 S CA -0.814 57.443 58.200 0.095 0.000 1.041 261 S CB 1.171 64.433 63.200 0.105 0.000 0.987 261 S HN 0.741 nan 8.310 nan 0.000 0.512 262 D N 2.168 122.606 120.400 0.063 0.000 2.520 262 D HA 0.139 4.778 4.640 -0.001 0.000 0.243 262 D C -1.374 175.003 176.300 0.128 0.000 1.160 262 D CA -1.485 52.567 54.000 0.087 0.000 0.877 262 D CB 1.019 41.848 40.800 0.048 0.000 1.150 262 D HN 0.293 nan 8.370 nan 0.000 0.494 263 P HA -0.101 nan 4.420 nan 0.000 0.219 263 P C -0.012 177.383 177.300 0.158 0.000 1.146 263 P CA 0.641 63.832 63.100 0.151 0.000 0.808 263 P CB 0.335 32.122 31.700 0.146 0.000 0.779 264 V N 1.412 121.409 119.914 0.138 0.000 2.257 264 V HA 0.172 4.292 4.120 -0.001 0.000 0.269 264 V C 0.102 176.218 176.094 0.037 0.000 1.040 264 V CA -0.586 61.789 62.300 0.125 0.000 0.813 264 V CB 0.534 32.461 31.823 0.173 0.000 1.065 264 V HN -0.024 nan 8.190 nan 0.000 0.457 265 Q N 2.383 122.187 119.800 0.006 0.000 2.295 265 Q HA 0.432 4.771 4.340 -0.001 0.000 0.259 265 Q C 1.259 177.165 176.000 -0.157 0.000 0.976 265 Q CA 0.189 55.969 55.803 -0.039 0.000 0.923 265 Q CB 1.923 30.668 28.738 0.011 0.000 1.185 265 Q HN 0.741 nan 8.270 nan 0.000 0.410 266 A N 3.282 125.964 122.820 -0.230 0.000 1.933 266 A HA -0.198 4.122 4.320 -0.001 0.000 0.218 266 A C 1.764 178.874 177.584 -0.789 0.000 1.175 266 A CA 1.473 53.196 52.037 -0.523 0.000 0.628 266 A CB -0.136 18.543 19.000 -0.535 0.000 0.814 266 A HN 0.769 nan 8.150 nan 0.000 0.444 267 E N 0.008 119.961 120.200 -0.412 0.000 2.153 267 E HA -0.201 4.149 4.350 -0.001 0.000 0.194 267 E C 1.666 178.283 176.600 0.027 0.000 0.988 267 E CA 1.193 57.493 56.400 -0.167 0.000 0.811 267 E CB -0.136 29.564 29.700 0.001 0.000 0.746 267 E HN 0.588 nan 8.360 nan 0.000 0.466 268 E N 0.499 120.702 120.200 0.005 0.000 2.047 268 E HA -0.124 4.226 4.350 -0.001 0.000 0.191 268 E C 2.415 178.987 176.600 -0.047 0.000 0.987 268 E CA 0.540 57.007 56.400 0.113 0.000 0.799 268 E CB -0.311 29.449 29.700 0.100 0.000 0.752 268 E HN 0.310 nan 8.360 nan 0.000 0.449 269 L N 0.225 121.263 121.223 -0.308 0.000 2.056 269 L HA -0.192 4.147 4.340 -0.001 0.000 0.207 269 L C 2.521 179.472 176.870 0.136 0.000 1.078 269 L CA 0.951 55.620 54.840 -0.285 0.000 0.749 269 L CB -0.481 41.384 42.059 -0.322 0.000 0.901 269 L HN 0.107 nan 8.230 nan 0.000 0.433 270 Y N 0.067 120.383 120.300 0.027 0.000 2.128 270 Y HA -0.264 4.286 4.550 -0.000 0.000 0.284 270 Y C 2.867 178.801 175.900 0.057 0.000 1.154 270 Y CA 1.400 59.532 58.100 0.054 0.000 1.149 270 Y CB -1.749 36.688 38.460 -0.039 0.000 0.976 270 Y HN 0.188 nan 8.280 nan 0.000 0.505 271 T N 0.294 114.987 114.554 0.232 0.000 2.833 271 T HA -0.199 4.150 4.350 -0.001 0.000 0.269 271 T C 1.712 176.476 174.700 0.107 0.000 1.054 271 T CA 1.366 63.503 62.100 0.062 0.000 1.135 271 T CB -0.618 68.117 68.868 -0.221 0.000 0.869 271 T HN 0.296 nan 8.240 nan 0.000 0.466 272 F N 1.356 121.386 119.950 0.133 0.000 2.118 272 F HA 0.292 4.819 4.527 -0.000 0.000 0.293 272 F C 1.893 177.744 175.800 0.085 0.000 1.102 272 F CA 1.176 59.271 58.000 0.159 0.000 1.247 272 F CB 0.106 39.230 39.000 0.206 0.000 1.017 272 F HN 0.175 nan 8.300 nan 0.000 0.475 273 G N -0.784 108.090 108.800 0.123 0.000 4.908 273 G HA2 0.422 4.382 3.960 -0.001 0.000 0.267 273 G HA3 0.422 4.382 3.960 -0.001 0.000 0.267 273 G C 0.537 175.502 174.900 0.108 0.000 0.958 273 G CA 0.241 45.362 45.100 0.034 0.000 0.743 273 G HN 0.868 nan 8.290 nan 0.000 0.410 274 G N 0.663 109.556 108.800 0.155 0.000 2.550 274 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.277 274 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.277 274 G C 0.075 175.055 174.900 0.134 0.000 1.190 274 G CA 0.107 45.308 45.100 0.167 0.000 0.971 274 G HN 0.748 nan 8.290 nan 0.000 0.559 275 H N 1.009 120.042 119.070 -0.062 0.000 2.948 275 H HA 0.436 4.991 4.556 -0.001 0.000 0.351 275 H C -0.077 175.300 175.328 0.082 0.000 1.079 275 H CA 1.430 57.435 56.048 -0.071 0.000 1.407 275 H CB 0.898 30.483 29.762 -0.294 0.000 1.373 275 H HN 0.549 nan 8.280 nan 0.000 0.605 276 D N 2.993 123.560 120.400 0.278 0.000 2.586 276 D HA 0.123 4.763 4.640 -0.001 0.000 0.254 276 D C -2.077 174.325 176.300 0.169 0.000 1.248 276 D CA -1.766 52.356 54.000 0.203 0.000 0.843 276 D CB 0.761 41.684 40.800 0.207 0.000 1.332 276 D HN 0.281 nan 8.370 nan 0.000 0.523 277 P HA -0.116 nan 4.420 nan 0.000 0.222 277 P C 1.273 178.613 177.300 0.065 0.000 1.147 277 P CA 0.749 63.894 63.100 0.075 0.000 0.790 277 P CB 0.182 31.892 31.700 0.017 0.000 0.780 278 S N -1.851 113.893 115.700 0.072 0.000 2.489 278 S HA 0.016 4.486 4.470 -0.001 0.000 0.228 278 S C 1.729 176.364 174.600 0.060 0.000 0.995 278 S CA 0.594 58.828 58.200 0.056 0.000 0.934 278 S CB -0.886 62.349 63.200 0.057 0.000 0.771 278 S HN -0.002 nan 8.310 nan 0.000 0.522 279 V N 0.658 120.630 119.914 0.097 0.000 2.911 279 V HA 0.394 4.514 4.120 -0.001 0.000 0.237 279 V C 0.266 176.420 176.094 0.099 0.000 1.156 279 V CA 0.146 62.511 62.300 0.108 0.000 1.180 279 V CB 0.236 32.181 31.823 0.203 0.000 0.932 279 V HN 0.407 nan 8.190 nan 0.000 0.483 280 I N 2.071 122.710 120.570 0.116 0.000 2.315 280 I HA 0.308 4.478 4.170 -0.001 0.000 0.291 280 I C 0.630 176.815 176.117 0.113 0.000 1.006 280 I CA 0.100 61.469 61.300 0.115 0.000 1.265 280 I CB 1.017 39.115 38.000 0.163 0.000 1.387 280 I HN 0.305 nan 8.210 nan 0.000 0.475 281 S N 8.342 124.094 115.700 0.087 0.000 2.585 281 S HA 0.306 4.776 4.470 -0.001 0.000 0.273 281 S C -1.504 173.151 174.600 0.090 0.000 1.339 281 S CA -0.823 57.420 58.200 0.073 0.000 1.028 281 S CB 0.992 64.222 63.200 0.051 0.000 0.906 281 S HN 0.485 nan 8.310 nan 0.000 0.528 282 P HA -0.069 nan 4.420 nan 0.000 0.218 282 P C 1.427 178.764 177.300 0.062 0.000 1.148 282 P CA 1.165 64.296 63.100 0.052 0.000 0.822 282 P CB -0.240 31.463 31.700 0.005 0.000 0.784 283 S N -0.621 115.110 115.700 0.052 0.000 2.368 283 S HA -0.120 4.350 4.470 -0.001 0.000 0.225 283 S C 2.036 176.685 174.600 0.082 0.000 1.030 283 S CA 1.893 60.126 58.200 0.055 0.000 0.999 283 S CB -1.304 61.921 63.200 0.041 0.000 0.844 283 S HN 0.273 nan 8.310 nan 0.000 0.459 284 T N 2.226 116.836 114.554 0.093 0.000 2.746 284 T HA -0.108 4.241 4.350 -0.001 0.000 0.267 284 T C 1.430 176.238 174.700 0.180 0.000 1.039 284 T CA 1.339 63.506 62.100 0.111 0.000 1.142 284 T CB -0.542 68.377 68.868 0.086 0.000 0.866 284 T HN 0.317 nan 8.240 nan 0.000 0.444 285 D N 0.868 121.411 120.400 0.239 0.000 2.106 285 D HA -0.115 4.524 4.640 -0.001 0.000 0.191 285 D C 1.993 178.480 176.300 0.312 0.000 0.997 285 D CA 1.134 55.359 54.000 0.375 0.000 0.834 285 D CB -0.388 40.627 40.800 0.358 0.000 0.956 285 D HN 0.322 nan 8.370 nan 0.000 0.448 286 M N 0.345 120.055 119.600 0.183 0.000 2.086 286 M HA -0.208 4.271 4.480 -0.001 0.000 0.261 286 M C 1.945 178.343 176.300 0.162 0.000 1.067 286 M CA 1.290 56.669 55.300 0.131 0.000 1.116 286 M CB -0.073 32.556 32.600 0.048 0.000 1.348 286 M HN -0.116 nan 8.290 nan 0.000 0.407 287 N N 0.805 119.583 118.700 0.131 0.000 2.037 287 N HA -0.215 4.524 4.740 -0.001 0.000 0.196 287 N C 1.361 176.951 175.510 0.133 0.000 1.034 287 N CA 2.236 55.352 53.050 0.111 0.000 0.861 287 N CB -0.429 38.111 38.487 0.089 0.000 1.039 287 N HN 0.444 nan 8.380 nan 0.000 0.427 288 I N -0.879 119.801 120.570 0.184 0.000 2.226 288 I HA -0.290 3.880 4.170 -0.001 0.000 0.245 288 I C 1.945 178.187 176.117 0.209 0.000 1.100 288 I CA 1.075 62.505 61.300 0.218 0.000 1.374 288 I CB -0.478 37.694 38.000 0.286 0.000 1.057 288 I HN 0.234 nan 8.210 nan 0.000 0.413 289 Y N 2.303 122.629 120.300 0.044 0.000 2.114 289 Y HA -0.362 4.187 4.550 -0.001 0.000 0.282 289 Y C 2.423 178.222 175.900 -0.169 0.000 1.165 289 Y CA 2.091 60.035 58.100 -0.261 0.000 1.148 289 Y CB -0.247 38.091 38.460 -0.204 0.000 0.972 289 Y HN 0.203 nan 8.280 nan 0.000 0.504 290 N N 0.109 118.868 118.700 0.098 0.000 2.188 290 N HA -0.134 4.605 4.740 -0.001 0.000 0.184 290 N C 1.746 177.201 175.510 -0.092 0.000 1.018 290 N CA 1.208 54.255 53.050 -0.004 0.000 0.858 290 N CB -0.378 38.142 38.487 0.056 0.000 0.989 290 N HN 0.161 nan 8.380 nan 0.000 0.426 291 K N 1.423 121.810 120.400 -0.022 0.000 2.148 291 K HA 0.161 4.480 4.320 -0.001 0.000 0.204 291 K C 1.634 178.224 176.600 -0.017 0.000 1.050 291 K CA 0.925 57.207 56.287 -0.008 0.000 0.942 291 K CB -0.619 31.908 32.500 0.045 0.000 0.724 291 K HN 0.096 nan 8.250 nan 0.000 0.446 292 A N 0.642 123.453 122.820 -0.016 0.000 1.930 292 A HA -0.102 4.217 4.320 -0.001 0.000 0.217 292 A C 2.120 179.579 177.584 -0.208 0.000 1.175 292 A CA 1.485 53.540 52.037 0.031 0.000 0.627 292 A CB -0.625 18.478 19.000 0.172 0.000 0.815 292 A HN 0.328 nan 8.150 nan 0.000 0.443 293 L N -0.519 120.346 121.223 -0.596 0.000 1.994 293 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 293 L C 2.453 179.050 176.870 -0.455 0.000 1.071 293 L CA 2.751 56.926 54.840 -1.108 0.000 0.745 293 L CB -0.804 40.517 42.059 -1.230 0.000 0.892 293 L HN 0.429 nan 8.230 nan 0.000 0.431 294 Q N -0.042 119.598 119.800 -0.266 0.000 2.096 294 Q HA -0.228 4.112 4.340 -0.001 0.000 0.204 294 Q C 2.039 177.988 176.000 -0.084 0.000 0.982 294 Q CA 2.064 57.781 55.803 -0.144 0.000 0.850 294 Q CB -0.435 28.245 28.738 -0.097 0.000 0.901 294 Q HN 0.582 nan 8.270 nan 0.000 0.422 295 N N -0.624 118.062 118.700 -0.023 0.000 2.069 295 N HA -0.145 4.595 4.740 -0.001 0.000 0.191 295 N C 1.389 176.953 175.510 0.089 0.000 1.031 295 N CA 1.329 54.397 53.050 0.030 0.000 0.852 295 N CB -0.525 38.057 38.487 0.158 0.000 1.018 295 N HN 0.234 nan 8.380 nan 0.000 0.423 296 F N 1.765 121.673 119.950 -0.071 0.000 2.102 296 F HA -0.093 4.434 4.527 -0.001 0.000 0.298 296 F C 2.449 178.203 175.800 -0.075 0.000 1.105 296 F CA 0.915 58.925 58.000 0.016 0.000 1.239 296 F CB -0.926 38.224 39.000 0.250 0.000 0.991 296 F HN 0.135 nan 8.300 nan 0.000 0.474 297 Q N -0.084 119.737 119.800 0.035 0.000 2.096 297 Q HA -0.214 4.125 4.340 -0.001 0.000 0.204 297 Q C 1.810 177.696 176.000 -0.190 0.000 0.982 297 Q CA 1.668 57.407 55.803 -0.107 0.000 0.850 297 Q CB -0.363 28.306 28.738 -0.115 0.000 0.901 297 Q HN 0.340 nan 8.270 nan 0.000 0.422 298 D N 0.445 120.727 120.400 -0.196 0.000 2.149 298 D HA -0.154 4.485 4.640 -0.001 0.000 0.198 298 D C 1.796 177.861 176.300 -0.390 0.000 0.990 298 D CA 0.946 54.787 54.000 -0.266 0.000 0.839 298 D CB -0.071 40.562 40.800 -0.279 0.000 0.948 298 D HN 0.193 nan 8.370 nan 0.000 0.460 299 I N 1.167 121.447 120.570 -0.483 0.000 2.202 299 I HA -0.152 4.017 4.170 -0.001 0.000 0.242 299 I C 2.514 178.358 176.117 -0.455 0.000 1.091 299 I CA 0.588 61.517 61.300 -0.617 0.000 1.368 299 I CB -1.376 36.127 38.000 -0.829 0.000 1.058 299 I HN -0.118 nan 8.210 nan 0.000 0.410 300 A N 1.454 123.916 122.820 -0.597 0.000 1.865 300 A HA -0.234 4.085 4.320 -0.001 0.000 0.217 300 A C 2.099 179.484 177.584 -0.332 0.000 1.191 300 A CA 1.975 53.544 52.037 -0.780 0.000 0.623 300 A CB -0.819 17.559 19.000 -1.035 0.000 0.826 300 A HN 0.428 nan 8.150 nan 0.000 0.444 301 N N -0.080 118.469 118.700 -0.252 0.000 2.061 301 N HA -0.195 4.545 4.740 -0.001 0.000 0.193 301 N C 1.793 177.236 175.510 -0.111 0.000 1.030 301 N CA 1.711 54.672 53.050 -0.149 0.000 0.856 301 N CB -0.503 37.903 38.487 -0.134 0.000 1.023 301 N HN 0.547 nan 8.380 nan 0.000 0.424 302 R N 0.564 120.977 120.500 -0.144 0.000 2.091 302 R HA -0.001 4.338 4.340 -0.001 0.000 0.238 302 R C 2.334 178.636 176.300 0.003 0.000 1.136 302 R CA 0.850 56.908 56.100 -0.069 0.000 0.959 302 R CB -0.401 29.829 30.300 -0.115 0.000 0.856 302 R HN 0.229 nan 8.270 nan 0.000 0.437 303 L N 0.778 122.007 121.223 0.009 0.000 2.131 303 L HA -0.172 4.168 4.340 -0.001 0.000 0.210 303 L C 1.447 178.385 176.870 0.112 0.000 1.092 303 L CA 0.940 55.818 54.840 0.063 0.000 0.759 303 L CB -0.394 41.614 42.059 -0.084 0.000 0.903 303 L HN 0.244 nan 8.230 nan 0.000 0.435 304 N N 0.338 119.097 118.700 0.098 0.000 2.512 304 N HA -0.064 4.676 4.740 -0.001 0.000 0.183 304 N C 1.437 176.969 175.510 0.036 0.000 1.073 304 N CA 0.970 54.081 53.050 0.103 0.000 0.911 304 N CB 0.197 38.715 38.487 0.051 0.000 0.964 304 N HN 0.565 nan 8.380 nan 0.000 0.447 305 I N -4.128 116.442 120.570 -0.000 0.000 4.240 305 I HA 0.263 4.433 4.170 -0.001 0.000 0.331 305 I C -0.238 175.842 176.117 -0.061 0.000 1.381 305 I CA -0.171 61.114 61.300 -0.024 0.000 1.136 305 I CB 0.221 38.206 38.000 -0.026 0.000 1.137 305 I HN -0.354 nan 8.210 nan 0.000 0.411 306 V N 3.226 123.072 119.914 -0.114 0.000 2.521 306 V HA 0.103 4.223 4.120 -0.001 0.000 0.286 306 V C 1.342 177.321 176.094 -0.192 0.000 1.034 306 V CA 1.046 63.191 62.300 -0.259 0.000 1.045 306 V CB 1.073 32.465 31.823 -0.719 0.000 0.974 306 V HN 0.668 nan 8.190 nan 0.000 0.480 307 S N 1.716 117.326 115.700 -0.151 0.000 2.787 307 S HA 0.332 4.802 4.470 -0.001 0.000 0.255 307 S C 0.294 174.862 174.600 -0.053 0.000 1.051 307 S CA 0.255 58.412 58.200 -0.072 0.000 1.124 307 S CB 0.468 63.643 63.200 -0.041 0.000 1.104 307 S HN 0.990 nan 8.310 nan 0.000 0.623 308 S N 0.070 115.721 115.700 -0.081 0.000 2.655 308 S HA 0.822 5.292 4.470 -0.001 0.000 0.266 308 S C -1.109 173.487 174.600 -0.007 0.000 1.149 308 S CA -0.528 57.660 58.200 -0.020 0.000 0.818 308 S CB 0.831 64.030 63.200 -0.002 0.000 1.130 308 S HN 1.124 nan 8.310 nan 0.000 0.476 309 A N 0.011 122.859 122.820 0.047 0.000 2.356 309 A HA 0.713 5.033 4.320 -0.001 0.000 0.323 309 A C 0.650 178.257 177.584 0.040 0.000 1.119 309 A CA -0.760 51.323 52.037 0.077 0.000 0.790 309 A CB 1.188 20.244 19.000 0.093 0.000 1.273 309 A HN 0.854 nan 8.150 nan 0.000 0.452 310 Q N 0.343 120.164 119.800 0.035 0.000 2.170 310 Q HA -0.019 4.321 4.340 -0.001 0.000 0.203 310 Q C 1.120 177.128 176.000 0.013 0.000 0.976 310 Q CA 1.628 57.442 55.803 0.019 0.000 0.858 310 Q CB 0.051 28.798 28.738 0.016 0.000 0.907 310 Q HN 0.903 nan 8.270 nan 0.000 0.433 311 G N -0.623 108.183 108.800 0.011 0.000 3.119 311 G HA2 0.440 4.400 3.960 -0.001 0.000 0.206 311 G HA3 0.440 4.400 3.960 -0.001 0.000 0.206 311 G C -0.944 173.963 174.900 0.012 0.000 1.313 311 G CA -0.182 44.922 45.100 0.006 0.000 1.010 311 G HN 0.235 nan 8.290 nan 0.000 0.578 312 S N -2.589 113.117 115.700 0.009 0.000 2.648 312 S HA 0.645 5.115 4.470 -0.001 0.000 0.305 312 S C 0.898 175.509 174.600 0.018 0.000 1.094 312 S CA 0.476 58.685 58.200 0.016 0.000 0.983 312 S CB 1.504 64.712 63.200 0.013 0.000 1.101 312 S HN 2.462 nan 8.310 nan 0.000 0.514 313 G N 0.284 109.101 108.800 0.029 0.000 2.253 313 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.251 313 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.251 313 G C 0.036 174.971 174.900 0.059 0.000 0.998 313 G CA 0.120 45.242 45.100 0.037 0.000 0.621 313 G HN 0.736 nan 8.290 nan 0.000 0.524 314 I N 2.320 122.920 120.570 0.050 0.000 2.379 314 I HA 0.226 4.396 4.170 -0.001 0.000 0.290 314 I C -0.075 176.131 176.117 0.148 0.000 1.063 314 I CA -0.547 60.791 61.300 0.062 0.000 1.351 314 I CB 1.071 39.045 38.000 -0.044 0.000 1.410 314 I HN 0.182 nan 8.210 nan 0.000 0.505 315 D N 7.409 127.948 120.400 0.232 0.000 2.380 315 D HA 0.080 4.720 4.640 -0.001 0.000 0.230 315 D C 1.204 177.696 176.300 0.319 0.000 1.154 315 D CA -0.567 53.560 54.000 0.212 0.000 0.859 315 D CB 1.226 42.112 40.800 0.145 0.000 1.045 315 D HN 0.209 nan 8.370 nan 0.000 0.495 316 I N 2.705 123.454 120.570 0.299 0.000 2.127 316 I HA -0.263 3.907 4.170 -0.001 0.000 0.241 316 I C 2.357 178.713 176.117 0.399 0.000 1.075 316 I CA 1.020 62.572 61.300 0.419 0.000 1.334 316 I CB -1.368 36.772 38.000 0.232 0.000 1.040 316 I HN 0.342 nan 8.210 nan 0.000 0.405 317 S N 0.749 116.595 115.700 0.243 0.000 2.383 317 S HA -0.129 4.341 4.470 -0.001 0.000 0.227 317 S C 1.945 176.634 174.600 0.148 0.000 1.026 317 S CA 0.854 59.173 58.200 0.198 0.000 0.981 317 S CB -0.440 62.840 63.200 0.134 0.000 0.818 317 S HN 0.363 nan 8.310 nan 0.000 0.472 318 L N 0.751 122.028 121.223 0.090 0.000 2.012 318 L HA -0.081 4.259 4.340 -0.001 0.000 0.210 318 L C 1.817 178.574 176.870 -0.189 0.000 1.073 318 L CA 1.880 56.681 54.840 -0.065 0.000 0.748 318 L CB -0.962 41.017 42.059 -0.133 0.000 0.891 318 L HN 0.295 nan 8.230 nan 0.000 0.431 319 Y N -0.092 120.160 120.300 -0.081 0.000 2.263 319 Y HA -0.146 4.404 4.550 -0.001 0.000 0.292 319 Y C 2.478 178.289 175.900 -0.148 0.000 1.130 319 Y CA 1.402 59.324 58.100 -0.297 0.000 1.179 319 Y CB -0.216 37.952 38.460 -0.486 0.000 0.998 319 Y HN 0.179 nan 8.280 nan 0.000 0.532 320 K N -0.161 120.450 120.400 0.351 0.000 2.074 320 K HA -0.319 4.001 4.320 -0.001 0.000 0.209 320 K C 2.099 178.792 176.600 0.155 0.000 1.048 320 K CA 1.952 58.432 56.287 0.321 0.000 0.926 320 K CB -0.226 32.486 32.500 0.354 0.000 0.713 320 K HN 0.213 nan 8.250 nan 0.000 0.444 321 Q N 1.298 121.164 119.800 0.108 0.000 2.084 321 Q HA -0.090 4.250 4.340 -0.001 0.000 0.202 321 Q C 1.829 177.806 176.000 -0.038 0.000 0.978 321 Q CA 1.369 57.214 55.803 0.070 0.000 0.844 321 Q CB -0.150 28.612 28.738 0.040 0.000 0.898 321 Q HN 0.301 nan 8.270 nan 0.000 0.426 322 I N -0.320 120.129 120.570 -0.201 0.000 2.118 322 I HA -0.339 3.830 4.170 -0.001 0.000 0.241 322 I C 1.714 177.682 176.117 -0.250 0.000 1.070 322 I CA 1.503 62.606 61.300 -0.328 0.000 1.327 322 I CB -0.400 37.238 38.000 -0.603 0.000 1.034 322 I HN 0.282 nan 8.210 nan 0.000 0.405 323 Y N 0.707 121.035 120.300 0.047 0.000 2.200 323 Y HA -0.204 4.346 4.550 -0.001 0.000 0.290 323 Y C 2.529 178.492 175.900 0.106 0.000 1.137 323 Y CA 0.984 59.173 58.100 0.148 0.000 1.163 323 Y CB -0.851 37.813 38.460 0.341 0.000 0.988 323 Y HN 0.100 nan 8.280 nan 0.000 0.518 324 K N 0.497 121.038 120.400 0.235 0.000 2.044 324 K HA -0.251 4.069 4.320 -0.001 0.000 0.210 324 K C 1.608 178.264 176.600 0.093 0.000 1.049 324 K CA 2.015 58.448 56.287 0.243 0.000 0.927 324 K CB -0.149 32.556 32.500 0.342 0.000 0.713 324 K HN 0.286 nan 8.250 nan 0.000 0.443 325 N N 1.177 119.905 118.700 0.047 0.000 2.084 325 N HA -0.190 4.549 4.740 -0.001 0.000 0.190 325 N C 1.665 177.141 175.510 -0.056 0.000 1.030 325 N CA 1.363 54.414 53.050 0.001 0.000 0.849 325 N CB -0.351 38.120 38.487 -0.027 0.000 1.012 325 N HN 0.324 nan 8.380 nan 0.000 0.423 326 K N 0.120 120.437 120.400 -0.138 0.000 2.032 326 K HA -0.147 4.173 4.320 -0.001 0.000 0.209 326 K C 1.085 177.490 176.600 -0.325 0.000 1.048 326 K CA 1.383 57.492 56.287 -0.296 0.000 0.927 326 K CB -0.197 31.985 32.500 -0.530 0.000 0.712 326 K HN 0.210 nan 8.250 nan 0.000 0.441 327 Y N 0.470 120.561 120.300 -0.349 0.000 2.466 327 Y HA 0.088 4.637 4.550 -0.001 0.000 0.272 327 Y C 0.099 175.767 175.900 -0.386 0.000 1.169 327 Y CA 0.296 58.016 58.100 -0.634 0.000 1.285 327 Y CB 0.247 37.722 38.460 -1.642 0.000 1.078 327 Y HN 0.254 nan 8.280 nan 0.000 0.523 328 D N -0.045 120.299 120.400 -0.093 0.000 2.708 328 D HA -0.231 4.409 4.640 -0.001 0.000 0.236 328 D C -0.713 175.720 176.300 0.222 0.000 1.146 328 D CA 0.297 54.348 54.000 0.085 0.000 0.662 328 D CB -1.449 39.432 40.800 0.136 0.000 1.059 328 D HN 0.008 nan 8.370 nan 0.000 0.428 329 F N -0.660 119.467 119.950 0.295 0.000 2.545 329 F HA 0.227 4.753 4.527 -0.001 0.000 0.348 329 F C 1.430 177.391 175.800 0.267 0.000 1.163 329 F CA -0.677 57.496 58.000 0.290 0.000 1.331 329 F CB 0.244 39.429 39.000 0.309 0.000 1.138 329 F HN -0.054 nan 8.300 nan 0.000 0.602 330 V N -0.414 119.764 119.914 0.440 0.000 2.617 330 V HA 0.546 4.666 4.120 -0.001 0.000 0.298 330 V C -0.458 175.771 176.094 0.225 0.000 1.048 330 V CA -0.884 61.582 62.300 0.276 0.000 0.964 330 V CB 1.555 33.488 31.823 0.184 0.000 1.004 330 V HN 0.805 nan 8.190 nan 0.000 0.466 331 E N 2.145 122.415 120.200 0.116 0.000 2.199 331 E HA 0.391 4.741 4.350 -0.001 0.000 0.265 331 E C -1.236 175.324 176.600 -0.068 0.000 0.882 331 E CA -0.724 55.633 56.400 -0.072 0.000 0.759 331 E CB 1.571 31.221 29.700 -0.083 0.000 1.148 331 E HN 1.032 nan 8.360 nan 0.000 0.412 332 D N 3.227 123.560 120.400 -0.113 0.000 2.423 332 D HA 0.184 4.823 4.640 -0.001 0.000 0.255 332 D C -1.861 174.395 176.300 -0.074 0.000 1.174 332 D CA -1.995 51.966 54.000 -0.066 0.000 1.008 332 D CB 0.498 41.266 40.800 -0.053 0.000 1.101 332 D HN 0.163 nan 8.370 nan 0.000 0.516 333 P HA -0.030 nan 4.420 nan 0.000 0.229 333 P C 0.194 177.467 177.300 -0.046 0.000 1.150 333 P CA 0.730 63.809 63.100 -0.036 0.000 0.765 333 P CB 0.087 31.775 31.700 -0.020 0.000 0.783 334 N N -1.537 117.125 118.700 -0.063 0.000 2.230 334 N HA 0.120 4.859 4.740 -0.001 0.000 0.202 334 N C 1.291 176.748 175.510 -0.089 0.000 1.119 334 N CA 0.842 53.855 53.050 -0.062 0.000 0.851 334 N CB 0.304 38.761 38.487 -0.050 0.000 0.990 334 N HN 0.106 nan 8.380 nan 0.000 0.497 335 G N 0.672 109.385 108.800 -0.145 0.000 2.176 335 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.253 335 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.253 335 G C -0.027 174.619 174.900 -0.424 0.000 0.979 335 G CA -0.082 44.878 45.100 -0.233 0.000 0.641 335 G HN 0.119 nan 8.290 nan 0.000 0.530 336 K N 0.519 120.741 120.400 -0.297 0.000 2.276 336 K HA 0.474 4.794 4.320 -0.001 0.000 0.283 336 K C -0.133 176.263 176.600 -0.339 0.000 1.044 336 K CA -0.421 55.703 56.287 -0.271 0.000 0.944 336 K CB 0.580 33.013 32.500 -0.112 0.000 1.012 336 K HN 0.306 nan 8.250 nan 0.000 0.472 337 Y N 0.284 120.557 120.300 -0.045 0.000 2.299 337 Y HA 0.218 4.768 4.550 -0.001 0.000 0.326 337 Y C 1.139 176.934 175.900 -0.175 0.000 1.164 337 Y CA -0.154 57.891 58.100 -0.093 0.000 1.234 337 Y CB 1.346 39.697 38.460 -0.182 0.000 1.219 337 Y HN 0.613 nan 8.280 nan 0.000 0.497 338 S N 0.004 115.721 115.700 0.030 0.000 2.607 338 S HA 0.740 5.209 4.470 -0.001 0.000 0.273 338 S C -1.695 172.963 174.600 0.096 0.000 1.148 338 S CA -1.034 57.156 58.200 -0.016 0.000 0.833 338 S CB 1.217 64.425 63.200 0.013 0.000 1.130 338 S HN 0.318 nan 8.310 nan 0.000 0.470 339 V N 1.949 121.927 119.914 0.106 0.000 2.364 339 V HA 0.388 4.508 4.120 -0.001 0.000 0.272 339 V C -0.150 176.058 176.094 0.191 0.000 1.036 339 V CA -0.381 62.073 62.300 0.256 0.000 0.880 339 V CB 0.696 32.634 31.823 0.192 0.000 0.991 339 V HN 0.997 nan 8.190 nan 0.000 0.460 340 D N 4.525 125.074 120.400 0.249 0.000 2.277 340 D HA 0.224 4.863 4.640 -0.001 0.000 0.249 340 D C 1.133 177.564 176.300 0.219 0.000 1.134 340 D CA -0.466 53.651 54.000 0.195 0.000 0.863 340 D CB 1.053 41.967 40.800 0.191 0.000 1.143 340 D HN 0.251 nan 8.370 nan 0.000 0.458 341 K N 2.682 123.183 120.400 0.168 0.000 2.057 341 K HA -0.107 4.212 4.320 -0.001 0.000 0.207 341 K C 1.029 177.768 176.600 0.231 0.000 1.049 341 K CA 1.082 57.486 56.287 0.195 0.000 0.931 341 K CB -0.107 32.476 32.500 0.138 0.000 0.714 341 K HN 0.583 nan 8.250 nan 0.000 0.440 342 D N 0.774 121.278 120.400 0.173 0.000 2.144 342 D HA -0.096 4.544 4.640 -0.001 0.000 0.200 342 D C 1.795 178.187 176.300 0.154 0.000 0.978 342 D CA 0.966 55.056 54.000 0.149 0.000 0.833 342 D CB 0.097 40.962 40.800 0.107 0.000 0.961 342 D HN 0.234 nan 8.370 nan 0.000 0.470 343 K N -0.123 120.384 120.400 0.179 0.000 2.097 343 K HA -0.091 4.229 4.320 -0.001 0.000 0.205 343 K C 2.007 178.720 176.600 0.188 0.000 1.050 343 K CA 0.450 56.843 56.287 0.176 0.000 0.938 343 K CB -0.161 32.461 32.500 0.204 0.000 0.718 343 K HN 0.071 nan 8.250 nan 0.000 0.442 344 F N 2.300 122.321 119.950 0.118 0.000 2.113 344 F HA -0.201 4.326 4.527 -0.001 0.000 0.297 344 F C 1.815 177.634 175.800 0.031 0.000 1.103 344 F CA 1.748 59.778 58.000 0.050 0.000 1.248 344 F CB -0.348 38.628 39.000 -0.039 0.000 0.999 344 F HN 0.014 nan 8.300 nan 0.000 0.475 345 D N 0.081 120.535 120.400 0.089 0.000 2.104 345 D HA -0.277 4.362 4.640 -0.001 0.000 0.194 345 D C 2.281 178.597 176.300 0.027 0.000 0.994 345 D CA 1.929 56.002 54.000 0.122 0.000 0.830 345 D CB -0.247 40.704 40.800 0.251 0.000 0.959 345 D HN 0.351 nan 8.370 nan 0.000 0.452 346 K N -0.473 119.939 120.400 0.020 0.000 2.057 346 K HA -0.144 4.175 4.320 -0.001 0.000 0.206 346 K C 2.069 178.624 176.600 -0.075 0.000 1.050 346 K CA 0.881 57.166 56.287 -0.003 0.000 0.935 346 K CB -0.214 32.298 32.500 0.020 0.000 0.715 346 K HN 0.167 nan 8.250 nan 0.000 0.439 347 L N 0.539 121.688 121.223 -0.123 0.000 2.072 347 L HA -0.106 4.233 4.340 -0.001 0.000 0.205 347 L C 2.130 178.803 176.870 -0.328 0.000 1.079 347 L CA 1.600 56.332 54.840 -0.180 0.000 0.752 347 L CB -0.849 41.148 42.059 -0.104 0.000 0.906 347 L HN 0.279 nan 8.230 nan 0.000 0.436 348 Y N 0.567 120.475 120.300 -0.653 0.000 2.128 348 Y HA -0.308 4.241 4.550 -0.001 0.000 0.284 348 Y C 2.457 178.068 175.900 -0.483 0.000 1.154 348 Y CA 2.300 59.967 58.100 -0.723 0.000 1.149 348 Y CB -0.114 37.718 38.460 -1.046 0.000 0.976 348 Y HN 0.179 nan 8.280 nan 0.000 0.505 349 K N -0.302 119.989 120.400 -0.182 0.000 2.097 349 K HA -0.104 4.216 4.320 -0.001 0.000 0.205 349 K C 2.344 178.795 176.600 -0.249 0.000 1.050 349 K CA 0.934 57.164 56.287 -0.094 0.000 0.938 349 K CB -0.340 32.263 32.500 0.171 0.000 0.718 349 K HN 0.398 nan 8.250 nan 0.000 0.442 350 A N 1.405 124.080 122.820 -0.241 0.000 1.877 350 A HA -0.149 4.171 4.320 -0.001 0.000 0.216 350 A C 2.100 179.520 177.584 -0.273 0.000 1.186 350 A CA 1.340 53.215 52.037 -0.271 0.000 0.620 350 A CB -0.670 18.207 19.000 -0.205 0.000 0.822 350 A HN 0.158 nan 8.150 nan 0.000 0.443 351 L N -1.360 119.691 121.223 -0.287 0.000 2.093 351 L HA -0.142 4.198 4.340 -0.001 0.000 0.208 351 L C 2.639 179.370 176.870 -0.232 0.000 1.085 351 L CA 0.928 55.664 54.840 -0.174 0.000 0.755 351 L CB -0.363 41.493 42.059 -0.338 0.000 0.904 351 L HN 0.345 nan 8.230 nan 0.000 0.435 352 M N -1.809 117.298 119.600 -0.821 0.000 2.545 352 M HA 0.080 4.560 4.480 -0.001 0.000 0.264 352 M C 1.333 177.049 176.300 -0.972 0.000 1.155 352 M CA 1.320 55.926 55.300 -1.156 0.000 1.162 352 M CB -0.169 31.162 32.600 -2.115 0.000 1.330 352 M HN 0.127 nan 8.290 nan 0.000 0.479 353 F N -1.521 118.215 119.950 -0.357 0.000 2.784 353 F HA 0.410 4.937 4.527 -0.001 0.000 0.323 353 F C 2.065 177.730 175.800 -0.225 0.000 1.085 353 F CA -0.077 57.737 58.000 -0.310 0.000 1.196 353 F CB -1.138 37.661 39.000 -0.334 0.000 1.053 353 F HN 0.067 nan 8.300 nan 0.000 0.578 354 G N 0.056 108.753 108.800 -0.173 0.000 2.447 354 G HA2 -0.003 3.956 3.960 -0.001 0.000 0.211 354 G HA3 -0.003 3.956 3.960 -0.001 0.000 0.211 354 G C 0.061 174.750 174.900 -0.351 0.000 1.184 354 G CA 0.145 45.055 45.100 -0.316 0.000 0.813 354 G HN 0.056 nan 8.290 nan 0.000 0.540 355 F N 2.724 122.616 119.950 -0.096 0.000 2.423 355 F HA 0.456 4.983 4.527 -0.000 0.000 0.356 355 F C 0.763 176.493 175.800 -0.117 0.000 1.170 355 F CA -0.799 57.137 58.000 -0.105 0.000 1.163 355 F CB 0.512 39.430 39.000 -0.136 0.000 1.318 355 F HN 0.017 nan 8.300 nan 0.000 0.569 356 T N -1.756 112.826 114.554 0.048 0.000 2.906 356 T HA 0.301 4.650 4.350 -0.001 0.000 0.295 356 T C 0.879 175.541 174.700 -0.064 0.000 1.075 356 T CA -0.806 61.281 62.100 -0.023 0.000 1.005 356 T CB 1.964 70.805 68.868 -0.044 0.000 1.136 356 T HN 0.548 nan 8.240 nan 0.000 0.498 357 E N 0.712 120.844 120.200 -0.113 0.000 2.085 357 E HA -0.218 4.132 4.350 -0.001 0.000 0.194 357 E C 1.933 178.384 176.600 -0.248 0.000 0.994 357 E CA 2.167 58.482 56.400 -0.142 0.000 0.801 357 E CB -0.381 29.276 29.700 -0.072 0.000 0.743 357 E HN 0.877 nan 8.360 nan 0.000 0.453 358 T N -1.111 113.205 114.554 -0.397 0.000 2.857 358 T HA -0.075 4.275 4.350 -0.001 0.000 0.266 358 T C 1.651 176.259 174.700 -0.154 0.000 1.048 358 T CA 1.092 62.989 62.100 -0.337 0.000 1.139 358 T CB -0.332 68.285 68.868 -0.418 0.000 0.874 358 T HN 0.051 nan 8.240 nan 0.000 0.455 359 N N 1.841 120.478 118.700 -0.105 0.000 2.043 359 N HA 0.031 4.770 4.740 -0.001 0.000 0.193 359 N C 1.873 177.395 175.510 0.019 0.000 1.037 359 N CA 1.292 54.319 53.050 -0.039 0.000 0.851 359 N CB -0.653 37.812 38.487 -0.035 0.000 1.027 359 N HN 0.408 nan 8.380 nan 0.000 0.422 360 L N 0.434 121.682 121.223 0.040 0.000 2.093 360 L HA -0.045 4.295 4.340 -0.001 0.000 0.208 360 L C 2.394 179.374 176.870 0.184 0.000 1.085 360 L CA 1.013 55.945 54.840 0.154 0.000 0.755 360 L CB -0.511 41.596 42.059 0.080 0.000 0.904 360 L HN 0.098 nan 8.230 nan 0.000 0.435 361 A N 0.551 123.393 122.820 0.037 0.000 1.892 361 A HA -0.190 4.130 4.320 -0.001 0.000 0.218 361 A C 2.424 180.062 177.584 0.089 0.000 1.188 361 A CA 2.017 54.070 52.037 0.026 0.000 0.631 361 A CB -1.415 17.524 19.000 -0.102 0.000 0.822 361 A HN 0.443 nan 8.150 nan 0.000 0.447 362 G N -0.798 108.034 108.800 0.053 0.000 2.418 362 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.217 362 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.217 362 G C 1.391 176.340 174.900 0.081 0.000 1.158 362 G CA 0.989 46.131 45.100 0.070 0.000 0.771 362 G HN 0.456 nan 8.290 nan 0.000 0.545 363 E N 0.004 120.253 120.200 0.081 0.000 2.153 363 E HA -0.083 4.266 4.350 -0.001 0.000 0.194 363 E C 1.719 178.251 176.600 -0.113 0.000 0.988 363 E CA 0.806 57.199 56.400 -0.012 0.000 0.811 363 E CB -0.213 29.478 29.700 -0.016 0.000 0.746 363 E HN 0.688 nan 8.360 nan 0.000 0.466 364 Y N -0.637 119.684 120.300 0.034 0.000 2.458 364 Y HA 0.243 4.793 4.550 -0.000 0.000 0.256 364 Y C 1.293 177.245 175.900 0.085 0.000 1.159 364 Y CA 0.261 58.386 58.100 0.042 0.000 1.261 364 Y CB 0.830 39.308 38.460 0.029 0.000 1.119 364 Y HN 0.069 nan 8.280 nan 0.000 0.524 365 G N 1.778 110.719 108.800 0.235 0.000 2.295 365 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.287 365 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.287 365 G C -0.278 174.872 174.900 0.417 0.000 1.055 365 G CA 0.128 45.436 45.100 0.348 0.000 0.922 365 G HN 0.362 nan 8.290 nan 0.000 0.503 366 I N -0.307 120.389 120.570 0.210 0.000 2.378 366 I HA 0.323 4.492 4.170 -0.001 0.000 0.291 366 I C 0.603 176.509 176.117 -0.352 0.000 0.992 366 I CA -0.913 60.410 61.300 0.039 0.000 1.154 366 I CB 1.712 39.764 38.000 0.086 0.000 1.315 366 I HN 0.075 nan 8.210 nan 0.000 0.448 367 K N 4.030 124.029 120.400 -0.668 0.000 2.368 367 K HA 0.286 4.606 4.320 -0.001 0.000 0.282 367 K C -0.264 176.194 176.600 -0.235 0.000 1.035 367 K CA 0.271 56.099 56.287 -0.764 0.000 0.973 367 K CB 0.832 32.812 32.500 -0.866 0.000 0.957 367 K HN 0.621 nan 8.250 nan 0.000 0.474 368 T N 2.575 116.914 114.554 -0.358 0.000 2.864 368 T HA 0.389 4.738 4.350 -0.001 0.000 0.289 368 T C -0.765 173.408 174.700 -0.878 0.000 1.082 368 T CA -0.818 60.935 62.100 -0.578 0.000 1.009 368 T CB 0.773 69.446 68.868 -0.325 0.000 1.234 368 T HN 0.632 nan 8.240 nan 0.000 0.526 369 R N 0.841 120.657 120.500 -1.139 0.000 2.697 369 R HA 0.021 4.361 4.340 -0.001 0.000 0.265 369 R C 0.472 176.711 176.300 -0.101 0.000 1.009 369 R CA 0.217 55.943 56.100 -0.625 0.000 1.099 369 R CB 0.113 30.162 30.300 -0.418 0.000 0.965 369 R HN 0.649 nan 8.270 nan 0.000 0.428 370 Y N 1.044 121.305 120.300 -0.065 0.000 2.220 370 Y HA -0.136 4.414 4.550 -0.001 0.000 0.291 370 Y C 0.939 176.925 175.900 0.143 0.000 1.129 370 Y CA 1.581 59.707 58.100 0.045 0.000 1.161 370 Y CB 0.404 38.891 38.460 0.046 0.000 0.997 370 Y HN 0.620 nan 8.280 nan 0.000 0.522 371 S N -2.691 113.041 115.700 0.053 0.000 2.651 371 S HA 0.128 4.597 4.470 -0.001 0.000 0.279 371 S C 0.170 174.352 174.600 -0.696 0.000 1.148 371 S CA -0.521 57.591 58.200 -0.147 0.000 0.837 371 S CB 0.360 63.632 63.200 0.120 0.000 1.138 371 S HN 0.297 nan 8.310 nan 0.000 0.478 372 Y N 1.384 120.919 120.300 -1.276 0.000 2.274 372 Y HA 0.056 4.606 4.550 -0.001 0.000 0.290 372 Y C 1.041 176.392 175.900 -0.915 0.000 1.145 372 Y CA 1.639 58.911 58.100 -1.380 0.000 1.203 372 Y CB -0.278 37.455 38.460 -1.211 0.000 0.984 372 Y HN 0.663 nan 8.280 nan 0.000 0.533 373 F N -0.349 119.439 119.950 -0.270 0.000 2.811 373 F HA 0.133 4.659 4.527 -0.001 0.000 0.301 373 F C 1.221 176.890 175.800 -0.219 0.000 1.151 373 F CA -0.004 57.869 58.000 -0.212 0.000 1.412 373 F CB -0.531 38.443 39.000 -0.043 0.000 1.113 373 F HN -0.245 nan 8.300 nan 0.000 0.579 374 S N 1.011 116.618 115.700 -0.155 0.000 2.562 374 S HA 0.130 4.600 4.470 -0.001 0.000 0.281 374 S C 0.262 174.724 174.600 -0.230 0.000 1.333 374 S CA -0.701 57.427 58.200 -0.120 0.000 1.052 374 S CB 0.221 63.352 63.200 -0.115 0.000 0.884 374 S HN 0.396 nan 8.310 nan 0.000 0.506 375 E N 1.440 121.574 120.200 -0.108 0.000 2.313 375 E HA 0.283 4.632 4.350 -0.001 0.000 0.272 375 E C -1.322 175.234 176.600 -0.074 0.000 1.038 375 E CA -0.708 55.628 56.400 -0.108 0.000 0.863 375 E CB 0.364 30.075 29.700 0.017 0.000 1.060 375 E HN 0.481 nan 8.360 nan 0.000 0.402 376 Y N 1.470 121.829 120.300 0.098 0.000 2.359 376 Y HA 0.191 4.740 4.550 -0.001 0.000 0.330 376 Y C 0.352 176.348 175.900 0.160 0.000 1.143 376 Y CA -0.469 57.711 58.100 0.134 0.000 1.318 376 Y CB 0.429 38.959 38.460 0.118 0.000 1.234 376 Y HN 0.439 nan 8.280 nan 0.000 0.522 377 L N 4.984 126.379 121.223 0.287 0.000 2.472 377 L HA 0.448 4.787 4.340 -0.001 0.000 0.256 377 L C -2.040 174.771 176.870 -0.098 0.000 1.111 377 L CA -2.218 52.676 54.840 0.089 0.000 0.800 377 L CB 0.232 42.296 42.059 0.008 0.000 1.286 377 L HN 0.410 nan 8.230 nan 0.000 0.479 378 P HA 0.043 nan 4.420 nan 0.000 0.266 378 P C -2.452 174.672 177.300 -0.293 0.000 1.195 378 P CA -0.591 62.122 63.100 -0.644 0.000 0.768 378 P CB -0.180 31.066 31.700 -0.757 0.000 0.838 379 P HA 0.204 nan 4.420 nan 0.000 0.274 379 P C -0.400 176.714 177.300 -0.310 0.000 1.246 379 P CA 0.044 63.011 63.100 -0.221 0.000 0.795 379 P CB 0.689 32.288 31.700 -0.168 0.000 1.006 380 I N -3.072 117.315 120.570 -0.305 0.000 3.206 380 I HA 0.776 4.946 4.170 -0.001 0.000 0.313 380 I C -0.684 175.263 176.117 -0.282 0.000 1.103 380 I CA -1.563 59.543 61.300 -0.322 0.000 0.985 380 I CB 2.299 40.064 38.000 -0.392 0.000 1.240 380 I HN 0.038 nan 8.210 nan 0.000 0.464 381 K N 1.388 121.656 120.400 -0.220 0.000 2.324 381 K HA 0.563 4.882 4.320 -0.001 0.000 0.253 381 K C -1.080 175.462 176.600 -0.097 0.000 0.932 381 K CA -0.303 55.897 56.287 -0.145 0.000 0.799 381 K CB 1.934 34.346 32.500 -0.145 0.000 1.154 381 K HN 0.822 nan 8.250 nan 0.000 0.425 382 T N 2.277 116.791 114.554 -0.066 0.000 2.841 382 T HA 0.378 4.728 4.350 -0.001 0.000 0.283 382 T C -0.320 174.384 174.700 0.007 0.000 1.000 382 T CA -0.499 61.586 62.100 -0.026 0.000 0.977 382 T CB 0.863 69.738 68.868 0.013 0.000 0.979 382 T HN 0.609 nan 8.240 nan 0.000 0.446 383 E N 2.844 123.055 120.200 0.017 0.000 2.481 383 E HA 0.177 4.527 4.350 -0.001 0.000 0.198 383 E C 0.676 177.304 176.600 0.046 0.000 1.027 383 E CA 0.088 56.511 56.400 0.038 0.000 0.900 383 E CB 0.559 30.278 29.700 0.031 0.000 0.993 383 E HN 0.627 nan 8.360 nan 0.000 0.482 384 K N 0.556 120.991 120.400 0.058 0.000 2.455 384 K HA 0.288 4.608 4.320 -0.001 0.000 0.206 384 K C 1.530 178.184 176.600 0.090 0.000 1.027 384 K CA -0.112 56.224 56.287 0.083 0.000 1.113 384 K CB 0.653 33.218 32.500 0.109 0.000 0.850 384 K HN 0.016 nan 8.250 nan 0.000 0.503 385 L N 0.626 121.864 121.223 0.024 0.000 2.201 385 L HA -0.084 4.256 4.340 -0.001 0.000 0.212 385 L C 1.680 178.588 176.870 0.064 0.000 1.105 385 L CA 1.110 55.908 54.840 -0.071 0.000 0.775 385 L CB -0.167 41.763 42.059 -0.214 0.000 0.913 385 L HN 0.231 nan 8.230 nan 0.000 0.440 386 L N -1.035 120.227 121.223 0.064 0.000 2.591 386 L HA 0.043 4.382 4.340 -0.001 0.000 0.228 386 L C 0.435 177.353 176.870 0.079 0.000 1.133 386 L CA -0.034 54.851 54.840 0.075 0.000 0.880 386 L CB -0.241 41.852 42.059 0.056 0.000 1.033 386 L HN 0.096 nan 8.230 nan 0.000 0.450 387 D N 0.453 120.909 120.400 0.093 0.000 2.347 387 D HA 0.035 4.675 4.640 -0.001 0.000 0.235 387 D C 0.706 177.065 176.300 0.099 0.000 1.149 387 D CA -0.069 53.983 54.000 0.087 0.000 0.850 387 D CB 0.818 41.672 40.800 0.090 0.000 1.061 387 D HN -0.003 nan 8.370 nan 0.000 0.487 388 N N 1.531 120.273 118.700 0.070 0.000 2.520 388 N HA -0.112 4.627 4.740 -0.001 0.000 0.185 388 N C 1.528 177.071 175.510 0.055 0.000 1.068 388 N CA 0.641 53.723 53.050 0.052 0.000 0.911 388 N CB 0.103 38.607 38.487 0.029 0.000 0.961 388 N HN 0.544 nan 8.380 nan 0.000 0.446 389 T N -2.347 112.247 114.554 0.067 0.000 3.118 389 T HA 0.117 4.467 4.350 -0.001 0.000 0.260 389 T C 1.527 176.293 174.700 0.110 0.000 1.139 389 T CA 0.433 62.577 62.100 0.073 0.000 1.085 389 T CB 0.159 69.065 68.868 0.062 0.000 0.934 389 T HN 0.020 nan 8.240 nan 0.000 0.518 390 I N -2.067 118.591 120.570 0.147 0.000 4.398 390 I HA 0.365 4.535 4.170 -0.001 0.000 0.310 390 I C -0.348 175.952 176.117 0.306 0.000 1.232 390 I CA -0.032 61.416 61.300 0.246 0.000 1.312 390 I CB 0.388 38.541 38.000 0.256 0.000 1.347 390 I HN 0.221 nan 8.210 nan 0.000 0.454 391 Y N 2.436 122.748 120.300 0.020 0.000 2.361 391 Y HA 0.439 4.989 4.550 -0.000 0.000 0.328 391 Y C -0.096 175.750 175.900 -0.089 0.000 1.044 391 Y CA -0.916 57.093 58.100 -0.152 0.000 1.085 391 Y CB 1.353 39.609 38.460 -0.340 0.000 1.194 391 Y HN 0.042 nan 8.280 nan 0.000 0.438 392 T N 1.264 115.516 114.554 -0.503 0.000 2.932 392 T HA 0.310 4.660 4.350 -0.001 0.000 0.289 392 T C 0.614 175.051 174.700 -0.437 0.000 1.039 392 T CA -0.676 61.233 62.100 -0.318 0.000 1.024 392 T CB 2.096 70.869 68.868 -0.158 0.000 1.090 392 T HN 0.794 nan 8.240 nan 0.000 0.496 393 Q N 0.570 120.247 119.800 -0.205 0.000 2.077 393 Q HA -0.179 4.160 4.340 -0.001 0.000 0.206 393 Q C 1.753 177.690 176.000 -0.104 0.000 0.989 393 Q CA 1.910 57.637 55.803 -0.127 0.000 0.853 393 Q CB -0.178 28.535 28.738 -0.042 0.000 0.907 393 Q HN 0.623 nan 8.270 nan 0.000 0.418 394 N N -0.148 118.499 118.700 -0.088 0.000 2.333 394 N HA -0.062 4.677 4.740 -0.001 0.000 0.178 394 N C 0.724 176.209 175.510 -0.043 0.000 1.018 394 N CA 0.951 53.974 53.050 -0.045 0.000 0.882 394 N CB 0.271 38.736 38.487 -0.036 0.000 0.984 394 N HN 0.303 nan 8.380 nan 0.000 0.434 395 E N -0.582 119.563 120.200 -0.091 0.000 2.562 395 E HA 0.229 4.579 4.350 -0.001 0.000 0.214 395 E C 1.017 177.556 176.600 -0.103 0.000 0.979 395 E CA 0.095 56.464 56.400 -0.052 0.000 1.002 395 E CB 0.949 30.634 29.700 -0.025 0.000 1.048 395 E HN 0.194 nan 8.360 nan 0.000 0.488 396 G N 1.979 110.563 108.800 -0.360 0.000 2.651 396 G HA2 -0.384 3.575 3.960 -0.001 0.000 0.315 396 G HA3 -0.384 3.575 3.960 -0.001 0.000 0.315 396 G C 0.531 175.177 174.900 -0.424 0.000 1.258 396 G CA 0.810 45.460 45.100 -0.749 0.000 1.002 396 G HN 0.259 nan 8.290 nan 0.000 0.551 397 F N 1.758 121.808 119.950 0.165 0.000 2.615 397 F HA 0.246 4.772 4.527 -0.001 0.000 0.297 397 F C 1.845 177.748 175.800 0.171 0.000 1.124 397 F CA 0.781 58.943 58.000 0.270 0.000 1.451 397 F CB 0.078 39.315 39.000 0.395 0.000 1.103 397 F HN 0.098 nan 8.300 nan 0.000 0.569 398 N N 1.520 120.396 118.700 0.293 0.000 3.250 398 N HA 0.175 4.914 4.740 -0.001 0.000 0.307 398 N C -0.404 175.183 175.510 0.128 0.000 1.355 398 N CA 0.132 53.317 53.050 0.225 0.000 1.192 398 N CB -0.204 38.435 38.487 0.252 0.000 1.478 398 N HN 0.178 nan 8.380 nan 0.000 0.543 399 I N 0.961 121.602 120.570 0.118 0.000 2.363 399 I HA 0.048 4.218 4.170 -0.001 0.000 0.292 399 I C 1.573 177.722 176.117 0.053 0.000 1.075 399 I CA -0.337 61.004 61.300 0.067 0.000 1.333 399 I CB 1.030 39.072 38.000 0.070 0.000 1.415 399 I HN 0.206 nan 8.210 nan 0.000 0.502 400 A N 4.608 127.447 122.820 0.032 0.000 1.978 400 A HA -0.196 4.124 4.320 -0.001 0.000 0.220 400 A C 2.345 179.940 177.584 0.020 0.000 1.170 400 A CA 2.117 54.166 52.037 0.019 0.000 0.636 400 A CB -0.573 18.431 19.000 0.006 0.000 0.810 400 A HN 0.794 nan 8.150 nan 0.000 0.448 401 S N -0.310 115.402 115.700 0.021 0.000 2.474 401 S HA -0.063 4.407 4.470 -0.001 0.000 0.235 401 S C 1.260 175.876 174.600 0.027 0.000 0.997 401 S CA 1.209 59.421 58.200 0.019 0.000 0.949 401 S CB -0.246 62.965 63.200 0.017 0.000 0.766 401 S HN 0.655 nan 8.310 nan 0.000 0.517 402 K N 1.073 121.496 120.400 0.038 0.000 2.397 402 K HA 0.267 4.587 4.320 -0.001 0.000 0.202 402 K C 0.062 176.687 176.600 0.042 0.000 1.022 402 K CA -0.056 56.257 56.287 0.044 0.000 1.141 402 K CB -0.110 32.427 32.500 0.062 0.000 0.857 402 K HN 0.232 nan 8.250 nan 0.000 0.514 403 N N 1.378 120.098 118.700 0.033 0.000 2.727 403 N HA -0.181 4.558 4.740 -0.001 0.000 0.249 403 N C -0.240 175.294 175.510 0.041 0.000 1.048 403 N CA 0.471 53.537 53.050 0.027 0.000 0.714 403 N CB -1.210 37.288 38.487 0.019 0.000 0.959 403 N HN 0.325 nan 8.380 nan 0.000 0.544 404 L N -1.082 120.176 121.223 0.060 0.000 2.693 404 L HA 0.146 4.486 4.340 -0.001 0.000 0.235 404 L C 1.957 178.880 176.870 0.088 0.000 1.127 404 L CA -0.005 54.888 54.840 0.089 0.000 0.914 404 L CB 0.081 42.220 42.059 0.132 0.000 1.193 404 L HN 0.191 nan 8.230 nan 0.000 0.502 405 K N 0.255 120.682 120.400 0.044 0.000 2.098 405 K HA 0.024 4.343 4.320 -0.001 0.000 0.203 405 K C 0.737 177.291 176.600 -0.077 0.000 1.051 405 K CA 0.574 56.866 56.287 0.009 0.000 0.957 405 K CB 0.232 32.730 32.500 -0.004 0.000 0.738 405 K HN -0.003 nan 8.250 nan 0.000 0.447 406 T N 2.460 116.976 114.554 -0.064 0.000 2.867 406 T HA -0.025 4.324 4.350 -0.001 0.000 0.297 406 T C -0.384 174.250 174.700 -0.109 0.000 0.989 406 T CA 0.626 62.665 62.100 -0.102 0.000 1.159 406 T CB 0.448 69.287 68.868 -0.049 0.000 0.928 406 T HN 0.396 nan 8.240 nan 0.000 0.538 407 E N 1.654 121.721 120.200 -0.222 0.000 2.883 407 E HA -0.240 4.110 4.350 -0.001 0.000 0.271 407 E C -0.439 176.192 176.600 0.051 0.000 1.049 407 E CA 0.270 56.593 56.400 -0.127 0.000 0.817 407 E CB -1.558 28.169 29.700 0.045 0.000 1.407 407 E HN 0.843 nan 8.360 nan 0.000 0.434 408 F N -2.319 117.696 119.950 0.108 0.000 3.004 408 F HA -0.289 4.237 4.527 -0.001 0.000 0.264 408 F C 1.172 177.078 175.800 0.178 0.000 0.979 408 F CA 0.754 58.831 58.000 0.130 0.000 0.896 408 F CB -1.977 37.077 39.000 0.090 0.000 0.813 408 F HN 0.134 nan 8.300 nan 0.000 0.804 409 N N 0.869 119.699 118.700 0.217 0.000 2.289 409 N HA -0.087 4.652 4.740 -0.001 0.000 0.184 409 N C 2.143 177.719 175.510 0.110 0.000 1.016 409 N CA 1.308 54.442 53.050 0.140 0.000 0.872 409 N CB -0.373 38.163 38.487 0.081 0.000 0.973 409 N HN 0.650 nan 8.380 nan 0.000 0.433 410 G N -0.166 108.732 108.800 0.163 0.000 2.509 410 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.218 410 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.218 410 G C 1.251 176.165 174.900 0.023 0.000 1.124 410 G CA 0.275 45.492 45.100 0.194 0.000 0.776 410 G HN 0.371 nan 8.290 nan 0.000 0.547 411 Q N -0.304 119.413 119.800 -0.138 0.000 2.319 411 Q HA 0.100 4.440 4.340 -0.001 0.000 0.202 411 Q C 0.271 175.731 176.000 -0.900 0.000 0.896 411 Q CA -0.465 54.840 55.803 -0.830 0.000 0.942 411 Q CB 0.357 28.938 28.738 -0.263 0.000 1.083 411 Q HN 0.238 nan 8.270 nan 0.000 0.510 412 N N 1.672 120.105 118.700 -0.445 0.000 2.411 412 N HA 0.005 4.744 4.740 -0.001 0.000 0.259 412 N C 0.558 175.880 175.510 -0.313 0.000 1.103 412 N CA 0.310 52.984 53.050 -0.626 0.000 0.954 412 N CB 0.802 39.055 38.487 -0.390 0.000 1.085 412 N HN 0.028 nan 8.380 nan 0.000 0.485 413 K N 2.548 122.760 120.400 -0.313 0.000 2.152 413 K HA -0.124 4.196 4.320 -0.001 0.000 0.206 413 K C 1.309 177.970 176.600 0.102 0.000 1.048 413 K CA 1.309 57.605 56.287 0.014 0.000 0.933 413 K CB 0.042 32.457 32.500 -0.142 0.000 0.721 413 K HN 0.630 nan 8.250 nan 0.000 0.447 414 A N 0.502 123.291 122.820 -0.052 0.000 2.067 414 A HA -0.035 4.285 4.320 -0.001 0.000 0.217 414 A C 2.167 179.753 177.584 0.004 0.000 1.156 414 A CA 0.888 52.915 52.037 -0.017 0.000 0.683 414 A CB 0.036 19.000 19.000 -0.059 0.000 0.808 414 A HN 0.060 nan 8.150 nan 0.000 0.455 415 V N -0.223 119.691 119.914 -0.000 0.000 2.672 415 V HA 0.035 4.155 4.120 -0.001 0.000 0.242 415 V C 1.147 177.279 176.094 0.063 0.000 1.059 415 V CA 1.355 63.666 62.300 0.018 0.000 1.081 415 V CB -0.408 31.416 31.823 0.002 0.000 0.752 415 V HN 0.562 nan 8.190 nan 0.000 0.472 416 N N 0.507 119.283 118.700 0.127 0.000 2.839 416 N HA 0.139 4.879 4.740 -0.001 0.000 0.314 416 N C 1.142 176.761 175.510 0.182 0.000 1.449 416 N CA 0.017 53.172 53.050 0.175 0.000 1.050 416 N CB -0.009 38.623 38.487 0.242 0.000 1.364 416 N HN 0.281 nan 8.380 nan 0.000 0.512 417 K N -0.032 120.397 120.400 0.049 0.000 2.211 417 K HA -0.188 4.132 4.320 -0.001 0.000 0.204 417 K C 1.292 177.658 176.600 -0.389 0.000 1.047 417 K CA 1.286 57.437 56.287 -0.226 0.000 0.935 417 K CB 0.212 32.607 32.500 -0.174 0.000 0.728 417 K HN 0.603 nan 8.250 nan 0.000 0.452 418 E N 0.630 120.733 120.200 -0.161 0.000 2.338 418 E HA -0.102 4.248 4.350 -0.001 0.000 0.197 418 E C 1.711 178.245 176.600 -0.110 0.000 1.007 418 E CA 0.836 57.157 56.400 -0.132 0.000 0.849 418 E CB -0.069 29.609 29.700 -0.037 0.000 0.774 418 E HN 0.212 nan 8.360 nan 0.000 0.506 419 A N 0.474 123.256 122.820 -0.064 0.000 2.119 419 A HA 0.036 4.356 4.320 -0.001 0.000 0.217 419 A C 0.555 178.089 177.584 -0.084 0.000 1.153 419 A CA 0.982 53.030 52.037 0.019 0.000 0.692 419 A CB -0.482 18.562 19.000 0.074 0.000 0.799 419 A HN 0.580 nan 8.150 nan 0.000 0.458 420 Y N -2.290 117.854 120.300 -0.259 0.000 2.670 420 Y HA 0.683 5.232 4.550 -0.001 0.000 0.334 420 Y C -0.975 174.790 175.900 -0.224 0.000 1.185 420 Y CA -1.326 56.577 58.100 -0.329 0.000 1.053 420 Y CB 0.908 39.009 38.460 -0.598 0.000 1.298 420 Y HN 0.129 nan 8.280 nan 0.000 0.459 421 E N 0.928 121.113 120.200 -0.026 0.000 2.340 421 E HA 0.310 4.660 4.350 -0.001 0.000 0.273 421 E C -1.353 175.284 176.600 0.062 0.000 0.891 421 E CA -0.851 55.509 56.400 -0.067 0.000 0.757 421 E CB 2.379 32.010 29.700 -0.116 0.000 1.231 421 E HN 0.719 nan 8.360 nan 0.000 0.439 422 E N 1.881 122.102 120.200 0.034 0.000 2.390 422 E HA 0.256 4.606 4.350 -0.001 0.000 0.261 422 E C 0.007 176.527 176.600 -0.132 0.000 1.076 422 E CA -0.215 56.166 56.400 -0.032 0.000 0.905 422 E CB 0.882 30.570 29.700 -0.021 0.000 0.984 422 E HN 0.432 nan 8.360 nan 0.000 0.427 423 I N 1.877 122.317 120.570 -0.215 0.000 2.331 423 I HA 0.008 4.177 4.170 -0.001 0.000 0.292 423 I C 0.919 176.961 176.117 -0.124 0.000 0.998 423 I CA -0.346 60.777 61.300 -0.295 0.000 1.267 423 I CB 1.045 38.709 38.000 -0.559 0.000 1.386 423 I HN 0.378 nan 8.210 nan 0.000 0.476 424 S N 6.036 121.733 115.700 -0.005 0.000 2.589 424 S HA 0.200 4.670 4.470 -0.001 0.000 0.265 424 S C 1.066 175.742 174.600 0.128 0.000 1.342 424 S CA -0.604 57.651 58.200 0.092 0.000 1.005 424 S CB 0.842 64.137 63.200 0.159 0.000 0.909 424 S HN 0.611 nan 8.310 nan 0.000 0.555 425 L N 0.575 121.845 121.223 0.077 0.000 2.362 425 L HA -0.077 4.262 4.340 -0.001 0.000 0.219 425 L C 2.611 179.515 176.870 0.057 0.000 1.134 425 L CA 1.165 56.042 54.840 0.062 0.000 0.807 425 L CB -0.659 41.417 42.059 0.028 0.000 0.927 425 L HN 0.812 nan 8.230 nan 0.000 0.447 426 E N -0.682 119.551 120.200 0.055 0.000 2.204 426 E HA -0.225 4.124 4.350 -0.001 0.000 0.195 426 E C 1.562 178.107 176.600 -0.091 0.000 0.990 426 E CA 1.160 57.537 56.400 -0.038 0.000 0.821 426 E CB 0.019 29.661 29.700 -0.096 0.000 0.750 426 E HN 0.644 nan 8.360 nan 0.000 0.477 427 H N -1.305 117.833 119.070 0.113 0.000 2.654 427 H HA 0.182 4.737 4.556 -0.001 0.000 0.264 427 H C -0.319 175.169 175.328 0.267 0.000 0.954 427 H CA -0.061 56.124 56.048 0.229 0.000 1.199 427 H CB 0.584 30.545 29.762 0.332 0.000 1.446 427 H HN -0.064 nan 8.280 nan 0.000 0.516 428 L N 1.869 123.252 121.223 0.266 0.000 2.294 428 L HA 0.333 4.673 4.340 -0.001 0.000 0.283 428 L C -0.911 176.057 176.870 0.163 0.000 1.015 428 L CA -0.720 54.262 54.840 0.237 0.000 0.831 428 L CB 1.148 43.292 42.059 0.141 0.000 1.217 428 L HN -0.122 nan 8.230 nan 0.000 0.420 429 V N 5.793 125.818 119.914 0.185 0.000 2.407 429 V HA 0.468 4.587 4.120 -0.001 0.000 0.278 429 V C 0.132 176.219 176.094 -0.013 0.000 1.037 429 V CA -0.624 61.681 62.300 0.007 0.000 0.900 429 V CB 1.449 33.246 31.823 -0.043 0.000 0.983 429 V HN 0.414 nan 8.190 nan 0.000 0.459 430 I N 5.188 125.652 120.570 -0.175 0.000 2.404 430 I HA 0.530 4.699 4.170 -0.001 0.000 0.293 430 I C -0.645 175.255 176.117 -0.362 0.000 0.992 430 I CA -0.639 60.584 61.300 -0.129 0.000 1.149 430 I CB 1.246 39.241 38.000 -0.008 0.000 1.315 430 I HN 0.538 nan 8.210 nan 0.000 0.446 431 Y N 4.448 124.670 120.300 -0.130 0.000 2.536 431 Y HA 0.641 5.191 4.550 -0.001 0.000 0.347 431 Y C 0.067 175.889 175.900 -0.129 0.000 1.000 431 Y CA -1.170 56.868 58.100 -0.102 0.000 1.051 431 Y CB 1.881 40.290 38.460 -0.084 0.000 1.259 431 Y HN 0.520 nan 8.280 nan 0.000 0.468 432 R N 0.507 121.065 120.500 0.097 0.000 2.711 432 R HA 0.665 5.004 4.340 -0.001 0.000 0.284 432 R C -1.687 174.634 176.300 0.035 0.000 0.968 432 R CA -0.783 55.337 56.100 0.032 0.000 0.924 432 R CB 0.828 31.136 30.300 0.013 0.000 1.162 432 R HN 0.489 nan 8.270 nan 0.000 0.465 433 I N 1.872 122.445 120.570 0.006 0.000 2.533 433 I HA 0.365 4.535 4.170 -0.001 0.000 0.284 433 I C -0.067 176.051 176.117 0.002 0.000 1.109 433 I CA 0.778 62.076 61.300 -0.004 0.000 1.412 433 I CB 0.877 38.870 38.000 -0.013 0.000 1.396 433 I HN 0.898 nan 8.210 nan 0.000 0.543 434 A N 7.556 130.376 122.820 0.001 0.000 2.423 434 A HA 0.881 5.201 4.320 -0.001 0.000 0.304 434 A C -0.782 176.799 177.584 -0.005 0.000 1.104 434 A CA -0.821 51.217 52.037 0.002 0.000 0.757 434 A CB 1.178 20.183 19.000 0.009 0.000 1.313 434 A HN 0.580 nan 8.150 nan 0.000 0.423 435 M N 0.989 120.586 119.600 -0.005 0.000 2.129 435 M HA 0.442 4.922 4.480 -0.001 0.000 0.348 435 M C -1.180 175.116 176.300 -0.006 0.000 1.116 435 M CA -0.098 55.197 55.300 -0.009 0.000 1.022 435 M CB 1.090 33.685 32.600 -0.008 0.000 1.599 435 M HN 0.617 nan 8.290 nan 0.000 0.449 436 C N 1.432 120.727 119.300 -0.008 0.000 2.889 436 C HA 0.446 4.906 4.460 -0.001 0.000 0.307 436 C C 0.122 175.109 174.990 -0.005 0.000 1.251 436 C CA -1.421 57.595 59.018 -0.005 0.000 1.593 436 C CB 2.229 29.966 27.740 -0.004 0.000 2.104 436 C HN 0.761 nan 8.230 nan 0.000 0.476 437 K N 2.076 122.474 120.400 -0.002 0.000 2.511 437 K HA 0.155 4.474 4.320 -0.001 0.000 0.280 437 K C -1.456 175.143 176.600 -0.002 0.000 1.008 437 K CA -0.166 56.121 56.287 -0.001 0.000 1.050 437 K CB 0.253 32.753 32.500 0.001 0.000 0.889 437 K HN 0.519 nan 8.250 nan 0.000 0.484 438 P HA 0.000 nan 4.420 nan 0.000 0.216 438 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 438 P CB 0.000 31.701 31.700 0.002 0.000 0.726