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 2ewd_1_A DATA FIRST_RESID 17 DATA SEQUENCE MIERRKIAVI GSGQIGGXNI AYIVGKDNLA DXVVLFDIAE GIPQGKALDI DATA SEQUENCE THSMVMGSTS KVIGTXDDYA DISGSDVVII TASIXXRXKD XDRSELLFGN DATA SEQUENCE ARILDSVAEG VKKYCNAFVI CITNPLDVMV SHFQKVSGLP HNKVCGMAGV DATA SEQUENCE LDSSRFRTFI AQHFGVNASD VSANVIGGHG DGMVPATSSV SVPSSFIKQG DATA SEQUENCE XLITQEQXID EIVCHTRIAW KEVDNLTGTA YFAPAAAAVK MAEAYLKDKK DATA SEQUENCE AVVPCSAFCS NHYGVKGXIY MGVPTIIGKN GVEXDILELD LTPLEQKLLG DATA SEQUENCE ESINEVNTIS KVLDNAP 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 17 M HA 0.000 nan 4.480 nan 0.000 0.227 17 M C 0.000 176.306 176.300 0.010 0.000 1.140 17 M CA 0.000 55.305 55.300 0.008 0.000 0.988 17 M CB 0.000 32.606 32.600 0.010 0.000 1.302 18 I N -0.235 120.340 120.570 0.007 0.000 2.989 18 I HA 0.082 4.252 4.170 -0.000 0.000 0.311 18 I C 0.112 176.237 176.117 0.013 0.000 1.221 18 I CA 1.146 62.451 61.300 0.008 0.000 1.449 18 I CB 0.475 38.479 38.000 0.005 0.000 1.325 18 I HN 0.376 nan 8.210 nan 0.000 0.557 19 E N 5.991 126.201 120.200 0.016 0.000 2.207 19 E HA 0.449 4.799 4.350 -0.000 0.000 0.270 19 E C -0.552 176.062 176.600 0.023 0.000 0.927 19 E CA -1.036 55.376 56.400 0.021 0.000 0.799 19 E CB 1.701 31.417 29.700 0.027 0.000 1.172 19 E HN 0.589 nan 8.360 nan 0.000 0.404 20 R N 1.711 122.226 120.500 0.025 0.000 2.640 20 R HA 0.090 4.430 4.340 -0.000 0.000 0.270 20 R C 0.429 176.751 176.300 0.036 0.000 1.024 20 R CA -0.247 55.870 56.100 0.028 0.000 1.085 20 R CB 0.461 30.778 30.300 0.028 0.000 0.963 20 R HN 0.113 nan 8.270 nan 0.000 0.426 21 R N 2.343 122.866 120.500 0.038 0.000 2.694 21 R HA 0.119 4.459 4.340 -0.000 0.000 0.268 21 R C 0.047 176.381 176.300 0.057 0.000 1.061 21 R CA 0.117 56.249 56.100 0.053 0.000 1.133 21 R CB 0.236 30.570 30.300 0.056 0.000 1.020 21 R HN 0.532 nan 8.270 nan 0.000 0.475 22 K N 2.117 122.560 120.400 0.071 0.000 2.541 22 K HA 0.406 4.726 4.320 -0.000 0.000 0.250 22 K C -1.087 175.558 176.600 0.074 0.000 0.950 22 K CA -0.411 55.915 56.287 0.065 0.000 0.805 22 K CB 1.135 33.671 32.500 0.060 0.000 1.166 22 K HN 0.478 nan 8.250 nan 0.000 0.430 23 I N 3.191 123.800 120.570 0.064 0.000 2.406 23 I HA 0.409 4.579 4.170 -0.000 0.000 0.290 23 I C -0.336 175.808 176.117 0.045 0.000 0.999 23 I CA -0.886 60.449 61.300 0.059 0.000 1.124 23 I CB 1.986 40.022 38.000 0.060 0.000 1.289 23 I HN 0.664 nan 8.210 nan 0.000 0.441 24 A N 6.548 129.389 122.820 0.035 0.000 2.276 24 A HA 0.711 5.031 4.320 -0.000 0.000 0.316 24 A C -0.606 176.990 177.584 0.019 0.000 1.229 24 A CA -0.463 51.594 52.037 0.034 0.000 0.851 24 A CB 0.982 20.002 19.000 0.033 0.000 1.165 24 A HN 0.459 nan 8.150 nan 0.000 0.513 25 V N 4.883 124.819 119.914 0.037 0.000 2.328 25 V HA 0.225 4.345 4.120 -0.000 0.000 0.278 25 V C -0.454 175.680 176.094 0.066 0.000 1.021 25 V CA -0.458 61.860 62.300 0.029 0.000 0.838 25 V CB 0.981 32.823 31.823 0.031 0.000 0.999 25 V HN 0.684 nan 8.190 nan 0.000 0.447 26 I N 4.645 125.239 120.570 0.042 0.000 2.281 26 I HA 0.634 4.803 4.170 -0.000 0.000 0.293 26 I C 0.862 177.046 176.117 0.111 0.000 1.085 26 I CA 0.079 61.438 61.300 0.098 0.000 1.257 26 I CB 0.038 38.044 38.000 0.009 0.000 1.430 26 I HN 0.858 nan 8.210 nan 0.000 0.489 27 G N 4.035 112.930 108.800 0.157 0.000 3.435 27 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.683 27 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.683 27 G C -0.174 174.739 174.900 0.022 0.000 1.189 27 G CA -0.852 44.292 45.100 0.073 0.000 1.069 27 G HN 0.467 nan 8.290 nan 0.000 0.508 28 S N 1.362 117.053 115.700 -0.014 0.000 2.506 28 S HA 0.533 5.003 4.470 -0.000 0.000 0.245 28 S C 1.444 176.004 174.600 -0.066 0.000 1.088 28 S CA 0.298 58.474 58.200 -0.041 0.000 1.099 28 S CB 0.637 63.800 63.200 -0.062 0.000 0.805 28 S HN 1.287 nan 8.310 nan 0.000 0.461 29 G N 1.065 109.825 108.800 -0.067 0.000 2.783 29 G HA2 0.126 4.085 3.960 -0.000 0.000 0.182 29 G HA3 0.126 4.085 3.960 -0.000 0.000 0.182 29 G C 0.849 175.666 174.900 -0.139 0.000 1.516 29 G CA -0.063 44.975 45.100 -0.102 0.000 1.079 29 G HN 0.219 nan 8.290 nan 0.000 0.573 30 Q N -0.778 118.893 119.800 -0.215 0.000 2.061 30 Q HA -0.107 4.233 4.340 -0.000 0.000 0.204 30 Q C 2.702 178.618 176.000 -0.141 0.000 0.984 30 Q CA 1.095 56.676 55.803 -0.369 0.000 0.846 30 Q CB -0.358 27.942 28.738 -0.730 0.000 0.902 30 Q HN 0.438 nan 8.270 nan 0.000 0.421 31 I N 0.009 120.548 120.570 -0.051 0.000 2.233 31 I HA -0.115 4.055 4.170 -0.000 0.000 0.243 31 I C 2.401 178.529 176.117 0.018 0.000 1.093 31 I CA 1.398 62.717 61.300 0.031 0.000 1.380 31 I CB -1.788 36.225 38.000 0.022 0.000 1.067 31 I HN 0.187 nan 8.210 nan 0.000 0.413 32 G N 0.759 109.554 108.800 -0.008 0.000 2.469 32 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.219 32 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.219 32 G C 1.118 176.023 174.900 0.009 0.000 1.150 32 G CA 0.852 45.952 45.100 0.001 0.000 0.763 32 G HN 0.515 nan 8.290 nan 0.000 0.561 36 I N 1.900 122.538 120.570 0.113 0.000 2.179 36 I HA -0.184 3.986 4.170 -0.000 0.000 0.242 36 I C 2.390 178.570 176.117 0.106 0.000 1.088 36 I CA 1.697 63.054 61.300 0.094 0.000 1.357 36 I CB -0.178 37.856 38.000 0.056 0.000 1.051 36 I HN 0.147 nan 8.210 nan 0.000 0.409 37 A N 0.111 122.992 122.820 0.101 0.000 1.908 37 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 37 A C 2.304 179.987 177.584 0.165 0.000 1.181 37 A CA 1.624 53.722 52.037 0.101 0.000 0.627 37 A CB -1.015 18.024 19.000 0.065 0.000 0.818 37 A HN 0.512 nan 8.150 nan 0.000 0.445 38 Y N 0.654 120.974 120.300 0.034 0.000 2.145 38 Y HA -0.197 4.353 4.550 -0.000 0.000 0.286 38 Y C 2.053 177.980 175.900 0.046 0.000 1.145 38 Y CA 1.397 59.522 58.100 0.042 0.000 1.148 38 Y CB -0.234 38.263 38.460 0.061 0.000 0.981 38 Y HN 0.243 nan 8.280 nan 0.000 0.507 39 I N -1.044 119.600 120.570 0.124 0.000 2.286 39 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 39 I C 2.541 178.663 176.117 0.008 0.000 1.104 39 I CA 0.975 62.270 61.300 -0.009 0.000 1.397 39 I CB -1.572 36.453 38.000 0.041 0.000 1.072 39 I HN 0.097 nan 8.210 nan 0.000 0.417 40 V N 1.370 121.313 119.914 0.048 0.000 2.332 40 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 40 V C 2.659 178.774 176.094 0.035 0.000 1.055 40 V CA 2.145 64.471 62.300 0.043 0.000 1.038 40 V CB -1.369 30.487 31.823 0.056 0.000 0.651 40 V HN 0.508 nan 8.190 nan 0.000 0.450 41 G N -0.638 108.191 108.800 0.048 0.000 2.404 41 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.215 41 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.215 41 G C 1.624 176.532 174.900 0.013 0.000 1.174 41 G CA 1.015 46.141 45.100 0.044 0.000 0.780 41 G HN 0.498 nan 8.290 nan 0.000 0.537 42 K N 0.343 120.725 120.400 -0.029 0.000 2.063 42 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 42 K C 1.523 178.097 176.600 -0.043 0.000 1.048 42 K CA 1.716 57.958 56.287 -0.075 0.000 0.928 42 K CB -0.139 32.249 32.500 -0.187 0.000 0.713 42 K HN 0.120 nan 8.250 nan 0.000 0.442 43 D N 0.491 120.873 120.400 -0.029 0.000 2.363 43 D HA -0.089 4.551 4.640 -0.000 0.000 0.226 43 D C 0.175 176.475 176.300 -0.000 0.000 1.020 43 D CA 0.456 54.447 54.000 -0.014 0.000 0.892 43 D CB -0.372 40.424 40.800 -0.006 0.000 0.900 43 D HN 0.331 nan 8.370 nan 0.000 0.531 44 N N -0.070 118.634 118.700 0.006 0.000 2.721 44 N HA -0.224 4.516 4.740 -0.000 0.000 0.249 44 N C 0.764 176.284 175.510 0.018 0.000 1.072 44 N CA 0.122 53.180 53.050 0.014 0.000 0.710 44 N CB -1.202 37.291 38.487 0.011 0.000 0.993 44 N HN 0.185 nan 8.380 nan 0.000 0.547 45 L N -1.135 120.101 121.223 0.023 0.000 2.109 45 L HA 0.402 4.742 4.340 -0.000 0.000 0.207 45 L C 0.935 177.828 176.870 0.037 0.000 1.086 45 L CA 2.161 57.019 54.840 0.030 0.000 0.760 45 L CB -0.347 41.735 42.059 0.037 0.000 0.910 45 L HN 0.444 nan 8.230 nan 0.000 0.437 46 A N -2.345 120.499 122.820 0.040 0.000 2.540 46 A HA 0.520 4.840 4.320 -0.000 0.000 0.291 46 A C -1.310 176.299 177.584 0.042 0.000 1.083 46 A CA -0.741 51.323 52.037 0.045 0.000 0.650 46 A CB 0.036 19.071 19.000 0.058 0.000 1.292 46 A HN 0.036 nan 8.150 nan 0.000 0.435 50 V N 5.043 124.980 119.914 0.039 0.000 2.350 50 V HA 0.484 4.604 4.120 -0.000 0.000 0.285 50 V C -0.225 175.900 176.094 0.051 0.000 1.014 50 V CA -0.396 61.928 62.300 0.040 0.000 0.831 50 V CB 1.554 33.406 31.823 0.048 0.000 1.000 50 V HN 0.662 nan 8.190 nan 0.000 0.433 51 L N 5.778 127.020 121.223 0.032 0.000 2.260 51 L HA 0.476 4.815 4.340 -0.000 0.000 0.289 51 L C -0.528 176.363 176.870 0.035 0.000 1.057 51 L CA -0.109 54.749 54.840 0.029 0.000 0.811 51 L CB 0.763 42.816 42.059 -0.010 0.000 1.184 51 L HN 0.598 nan 8.230 nan 0.000 0.429 52 F N 4.348 124.241 119.950 -0.094 0.000 2.443 52 F HA 0.525 5.052 4.527 -0.000 0.000 0.335 52 F C -0.299 175.417 175.800 -0.140 0.000 1.104 52 F CA -0.177 57.733 58.000 -0.149 0.000 1.013 52 F CB 1.080 39.955 39.000 -0.210 0.000 1.136 52 F HN 0.398 nan 8.300 nan 0.000 0.470 53 D N 4.949 124.838 120.400 -0.853 0.000 2.654 53 D HA 0.193 4.833 4.640 -0.000 0.000 0.231 53 D C 0.396 176.258 176.300 -0.731 0.000 1.239 53 D CA -0.346 53.333 54.000 -0.536 0.000 0.790 53 D CB 1.943 42.595 40.800 -0.247 0.000 1.480 53 D HN 0.675 nan 8.370 nan 0.000 0.442 54 I N -0.775 119.571 120.570 -0.373 0.000 3.226 54 I HA 0.354 4.524 4.170 -0.000 0.000 0.277 54 I C 0.911 176.914 176.117 -0.190 0.000 1.243 54 I CA -0.072 61.066 61.300 -0.269 0.000 1.459 54 I CB 0.110 38.068 38.000 -0.069 0.000 1.093 54 I HN 0.161 nan 8.210 nan 0.000 0.453 55 A N 2.487 125.207 122.820 -0.166 0.000 2.401 55 A HA 0.155 4.475 4.320 -0.000 0.000 0.259 55 A C 0.389 177.889 177.584 -0.140 0.000 1.103 55 A CA -0.214 51.750 52.037 -0.122 0.000 0.789 55 A CB 0.170 19.112 19.000 -0.097 0.000 1.035 55 A HN 0.418 nan 8.150 nan 0.000 0.491 56 E N 1.291 121.426 120.200 -0.108 0.000 2.384 56 E HA 0.313 4.662 4.350 -0.000 0.000 0.266 56 E C 1.403 177.946 176.600 -0.096 0.000 1.012 56 E CA 1.285 57.623 56.400 -0.104 0.000 0.901 56 E CB 0.570 30.224 29.700 -0.077 0.000 0.967 56 E HN 1.326 nan 8.360 nan 0.000 0.435 57 G N 5.347 114.088 108.800 -0.100 0.000 2.507 57 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.240 57 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.240 57 G C 1.170 176.014 174.900 -0.092 0.000 1.119 57 G CA 0.423 45.471 45.100 -0.086 0.000 0.664 57 G HN 0.551 nan 8.290 nan 0.000 0.516 58 I N 2.882 123.393 120.570 -0.099 0.000 2.068 58 I HA -0.149 4.021 4.170 -0.000 0.000 0.238 58 I C 0.818 176.872 176.117 -0.105 0.000 1.046 58 I CA 2.542 63.782 61.300 -0.099 0.000 1.306 58 I CB -2.509 35.430 38.000 -0.102 0.000 1.023 58 I HN 0.302 nan 8.210 nan 0.000 0.399 59 P HA -0.151 nan 4.420 nan 0.000 0.218 59 P C 1.532 178.771 177.300 -0.102 0.000 1.149 59 P CA 1.474 64.504 63.100 -0.115 0.000 0.817 59 P CB -0.023 31.588 31.700 -0.148 0.000 0.785 60 Q N 0.154 119.891 119.800 -0.104 0.000 2.079 60 Q HA -0.029 4.311 4.340 -0.000 0.000 0.200 60 Q C 2.588 178.535 176.000 -0.087 0.000 0.974 60 Q CA 2.066 57.816 55.803 -0.089 0.000 0.840 60 Q CB -1.580 27.108 28.738 -0.082 0.000 0.898 60 Q HN 0.290 nan 8.270 nan 0.000 0.430 61 G N 0.641 109.389 108.800 -0.086 0.000 2.402 61 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 61 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 61 G C 1.247 176.085 174.900 -0.104 0.000 1.162 61 G CA 0.573 45.622 45.100 -0.085 0.000 0.777 61 G HN 0.214 nan 8.290 nan 0.000 0.539 62 K N 0.524 120.864 120.400 -0.100 0.000 2.057 62 K HA 0.084 4.403 4.320 -0.000 0.000 0.206 62 K C 2.940 179.475 176.600 -0.108 0.000 1.050 62 K CA 0.919 57.141 56.287 -0.107 0.000 0.935 62 K CB -0.194 32.249 32.500 -0.095 0.000 0.715 62 K HN 0.252 nan 8.250 nan 0.000 0.439 63 A N 1.508 124.272 122.820 -0.094 0.000 1.933 63 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 63 A C 2.109 179.617 177.584 -0.128 0.000 1.175 63 A CA 1.193 53.181 52.037 -0.083 0.000 0.628 63 A CB -0.564 18.399 19.000 -0.062 0.000 0.814 63 A HN 0.143 nan 8.150 nan 0.000 0.444 64 L N -0.738 120.382 121.223 -0.172 0.000 2.056 64 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 64 L C 2.448 178.968 176.870 -0.584 0.000 1.078 64 L CA 1.580 56.241 54.840 -0.299 0.000 0.749 64 L CB -0.558 41.362 42.059 -0.231 0.000 0.901 64 L HN 0.384 nan 8.230 nan 0.000 0.433 65 D N 0.777 120.946 120.400 -0.384 0.000 2.084 65 D HA -0.181 4.459 4.640 -0.000 0.000 0.194 65 D C 2.171 178.357 176.300 -0.191 0.000 0.990 65 D CA 1.447 55.262 54.000 -0.309 0.000 0.826 65 D CB -0.022 40.686 40.800 -0.154 0.000 0.971 65 D HN 0.242 nan 8.370 nan 0.000 0.453 66 I N 0.102 120.596 120.570 -0.126 0.000 2.286 66 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 66 I C 2.302 178.436 176.117 0.028 0.000 1.115 66 I CA 1.053 62.355 61.300 0.004 0.000 1.392 66 I CB -0.340 37.678 38.000 0.030 0.000 1.065 66 I HN 0.033 nan 8.210 nan 0.000 0.418 67 T N -0.598 113.921 114.554 -0.058 0.000 2.720 67 T HA -0.240 4.110 4.350 -0.000 0.000 0.268 67 T C 1.682 176.437 174.700 0.091 0.000 1.037 67 T CA 1.633 63.730 62.100 -0.005 0.000 1.144 67 T CB -0.523 68.320 68.868 -0.042 0.000 0.864 67 T HN 0.513 nan 8.240 nan 0.000 0.444 68 H N 0.709 119.802 119.070 0.038 0.000 2.456 68 H HA -0.040 4.515 4.556 -0.000 0.000 0.296 68 H C 2.587 177.947 175.328 0.053 0.000 1.079 68 H CA 1.136 57.206 56.048 0.037 0.000 1.322 68 H CB 0.035 29.814 29.762 0.028 0.000 1.388 68 H HN 0.410 nan 8.280 nan 0.000 0.538 69 S N 0.131 115.946 115.700 0.192 0.000 2.496 69 S HA -0.064 4.406 4.470 -0.000 0.000 0.224 69 S C 1.996 176.670 174.600 0.123 0.000 0.996 69 S CA 0.199 58.500 58.200 0.169 0.000 0.927 69 S CB 0.035 63.384 63.200 0.249 0.000 0.774 69 S HN 0.187 nan 8.310 nan 0.000 0.524 70 M N 1.557 121.222 119.600 0.108 0.000 2.080 70 M HA -0.009 4.471 4.480 -0.000 0.000 0.260 70 M C 2.356 178.690 176.300 0.057 0.000 1.068 70 M CA 1.208 56.553 55.300 0.074 0.000 1.109 70 M CB -1.614 31.026 32.600 0.066 0.000 1.342 70 M HN 0.417 nan 8.290 nan 0.000 0.405 71 V N 0.782 120.732 119.914 0.061 0.000 2.626 71 V HA -0.175 3.945 4.120 -0.000 0.000 0.252 71 V C 1.859 177.975 176.094 0.038 0.000 1.067 71 V CA 1.107 63.433 62.300 0.043 0.000 1.081 71 V CB -0.334 31.513 31.823 0.040 0.000 0.686 71 V HN 0.462 nan 8.190 nan 0.000 0.468 72 M N 0.540 120.170 119.600 0.048 0.000 2.804 72 M HA 0.158 4.638 4.480 -0.000 0.000 0.208 72 M C 1.029 177.344 176.300 0.026 0.000 1.109 72 M CA 0.976 56.300 55.300 0.040 0.000 1.029 72 M CB -0.387 32.247 32.600 0.056 0.000 1.806 72 M HN 0.433 nan 8.290 nan 0.000 0.491 73 G N -0.913 107.895 108.800 0.013 0.000 5.284 73 G HA2 0.131 4.091 3.960 -0.000 0.000 0.236 73 G HA3 0.131 4.091 3.960 -0.000 0.000 0.236 73 G C -0.474 174.434 174.900 0.012 0.000 0.870 73 G CA -0.342 44.766 45.100 0.012 0.000 0.724 73 G HN 0.303 nan 8.290 nan 0.000 0.336 74 S N 0.004 115.714 115.700 0.016 0.000 2.565 74 S HA 0.591 5.061 4.470 -0.000 0.000 0.290 74 S C 1.263 175.878 174.600 0.024 0.000 1.150 74 S CA 0.442 58.652 58.200 0.017 0.000 1.058 74 S CB 1.442 64.652 63.200 0.017 0.000 1.032 74 S HN 0.471 nan 8.310 nan 0.000 0.510 75 T N 0.346 114.913 114.554 0.022 0.000 3.174 75 T HA 0.309 4.659 4.350 -0.000 0.000 0.269 75 T C 0.306 175.022 174.700 0.026 0.000 1.017 75 T CA -0.417 61.698 62.100 0.024 0.000 0.899 75 T CB -0.152 68.728 68.868 0.020 0.000 1.077 75 T HN 0.358 nan 8.240 nan 0.000 0.552 76 S N 2.408 118.124 115.700 0.028 0.000 2.552 76 S HA 0.227 4.697 4.470 -0.000 0.000 0.289 76 S C 0.150 174.770 174.600 0.033 0.000 1.304 76 S CA -0.335 57.883 58.200 0.031 0.000 1.063 76 S CB 0.611 63.831 63.200 0.034 0.000 0.848 76 S HN 0.629 nan 8.310 nan 0.000 0.499 77 K N 2.286 122.704 120.400 0.030 0.000 2.156 77 K HA 0.522 4.842 4.320 -0.000 0.000 0.271 77 K C -1.492 175.123 176.600 0.026 0.000 0.995 77 K CA -0.503 55.800 56.287 0.027 0.000 0.890 77 K CB 0.788 33.302 32.500 0.023 0.000 1.073 77 K HN 0.338 nan 8.250 nan 0.000 0.454 78 V N 6.622 126.547 119.914 0.020 0.000 2.447 78 V HA 0.377 4.497 4.120 -0.000 0.000 0.292 78 V C -0.614 175.478 176.094 -0.002 0.000 1.021 78 V CA -0.760 61.549 62.300 0.015 0.000 0.850 78 V CB 0.732 32.567 31.823 0.021 0.000 1.005 78 V HN 0.786 nan 8.190 nan 0.000 0.426 79 I N 1.797 122.366 120.570 -0.002 0.000 2.797 79 I HA 1.056 5.225 4.170 -0.000 0.000 0.307 79 I C 0.370 176.472 176.117 -0.026 0.000 1.033 79 I CA -0.637 60.653 61.300 -0.017 0.000 1.071 79 I CB 2.209 40.202 38.000 -0.011 0.000 1.255 79 I HN 0.546 nan 8.210 nan 0.000 0.445 80 G N 0.863 109.635 108.800 -0.047 0.000 2.452 80 G HA2 0.656 4.616 3.960 -0.000 0.000 0.324 80 G HA3 0.656 4.616 3.960 -0.000 0.000 0.324 80 G C -0.998 173.847 174.900 -0.092 0.000 1.214 80 G CA -0.422 44.635 45.100 -0.072 0.000 0.947 80 G HN 0.876 nan 8.290 nan 0.000 0.478 84 D N 0.115 120.468 120.400 -0.078 0.000 2.425 84 D HA 0.239 4.879 4.640 -0.000 0.000 0.240 84 D C 0.363 176.745 176.300 0.136 0.000 1.080 84 D CA -0.676 53.372 54.000 0.081 0.000 0.836 84 D CB 0.749 41.545 40.800 -0.007 0.000 1.125 84 D HN -0.031 nan 8.370 nan 0.000 0.525 85 Y N 2.287 122.677 120.300 0.151 0.000 2.403 85 Y HA -0.128 4.421 4.550 -0.000 0.000 0.291 85 Y C 2.319 177.815 175.900 -0.674 0.000 1.143 85 Y CA 1.028 59.024 58.100 -0.174 0.000 1.257 85 Y CB 0.160 38.579 38.460 -0.067 0.000 0.984 85 Y HN 0.605 nan 8.280 nan 0.000 0.550 86 A N -0.211 122.203 122.820 -0.676 0.000 2.070 86 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 86 A C 1.655 178.986 177.584 -0.422 0.000 1.159 86 A CA 1.725 53.135 52.037 -1.045 0.000 0.656 86 A CB -0.396 18.320 19.000 -0.473 0.000 0.800 86 A HN 0.311 nan 8.150 nan 0.000 0.453 87 D N -0.099 120.181 120.400 -0.201 0.000 2.371 87 D HA -0.057 4.583 4.640 -0.000 0.000 0.221 87 D C 1.549 177.831 176.300 -0.030 0.000 0.986 87 D CA 1.046 55.002 54.000 -0.073 0.000 0.899 87 D CB -0.138 40.649 40.800 -0.020 0.000 0.902 87 D HN 0.795 nan 8.370 nan 0.000 0.530 88 I N -1.408 119.140 120.570 -0.037 0.000 3.883 88 I HA 0.101 4.271 4.170 -0.000 0.000 0.326 88 I C 0.424 176.580 176.117 0.065 0.000 1.283 88 I CA -0.401 60.920 61.300 0.035 0.000 1.161 88 I CB 0.016 38.060 38.000 0.073 0.000 1.012 88 I HN -0.255 nan 8.210 nan 0.000 0.421 89 S N 0.992 116.723 115.700 0.052 0.000 2.568 89 S HA 0.396 4.866 4.470 -0.000 0.000 0.282 89 S C 1.335 175.992 174.600 0.094 0.000 1.338 89 S CA 0.218 58.500 58.200 0.137 0.000 1.045 89 S CB 0.873 64.180 63.200 0.179 0.000 0.873 89 S HN 0.981 nan 8.310 nan 0.000 0.516 90 G N 1.618 110.477 108.800 0.099 0.000 2.184 90 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.264 90 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.264 90 G C 0.197 175.145 174.900 0.079 0.000 0.975 90 G CA 0.175 45.323 45.100 0.080 0.000 0.642 90 G HN 1.077 nan 8.290 nan 0.000 0.536 91 S N 0.871 116.619 115.700 0.080 0.000 2.537 91 S HA 0.284 4.754 4.470 -0.000 0.000 0.286 91 S C 1.114 175.771 174.600 0.094 0.000 1.299 91 S CA 0.068 58.314 58.200 0.077 0.000 1.067 91 S CB 1.010 64.248 63.200 0.063 0.000 0.864 91 S HN 0.322 nan 8.310 nan 0.000 0.494 92 D N 1.293 121.762 120.400 0.115 0.000 2.194 92 D HA 0.034 4.674 4.640 -0.000 0.000 0.204 92 D C 0.250 176.647 176.300 0.162 0.000 0.964 92 D CA 1.035 55.143 54.000 0.180 0.000 0.846 92 D CB 0.305 41.236 40.800 0.218 0.000 0.962 92 D HN 0.245 nan 8.370 nan 0.000 0.490 93 V N 0.974 120.952 119.914 0.106 0.000 2.841 93 V HA 0.342 4.462 4.120 -0.000 0.000 0.310 93 V C -0.326 175.766 176.094 -0.004 0.000 1.090 93 V CA -0.821 61.505 62.300 0.043 0.000 0.930 93 V CB 3.049 34.935 31.823 0.104 0.000 1.014 93 V HN -0.274 nan 8.190 nan 0.000 0.425 94 V N 5.280 125.144 119.914 -0.083 0.000 2.483 94 V HA 0.542 4.662 4.120 -0.000 0.000 0.297 94 V C -0.497 175.492 176.094 -0.175 0.000 1.027 94 V CA -0.342 61.896 62.300 -0.103 0.000 0.855 94 V CB 1.810 33.560 31.823 -0.122 0.000 0.995 94 V HN 0.689 nan 8.190 nan 0.000 0.424 95 I N 5.912 126.407 120.570 -0.126 0.000 2.362 95 I HA 0.482 4.652 4.170 -0.000 0.000 0.289 95 I C -0.458 175.576 176.117 -0.139 0.000 0.994 95 I CA -0.411 60.802 61.300 -0.145 0.000 1.158 95 I CB 1.695 39.648 38.000 -0.078 0.000 1.315 95 I HN 0.426 nan 8.210 nan 0.000 0.451 96 I N 5.834 126.284 120.570 -0.200 0.000 2.297 96 I HA 0.164 4.334 4.170 -0.000 0.000 0.291 96 I C 1.073 177.123 176.117 -0.111 0.000 1.033 96 I CA -0.015 61.184 61.300 -0.168 0.000 1.253 96 I CB 1.242 39.075 38.000 -0.278 0.000 1.396 96 I HN 0.671 nan 8.210 nan 0.000 0.476 97 T N 1.579 116.101 114.554 -0.054 0.000 3.040 97 T HA 0.339 4.689 4.350 -0.000 0.000 0.266 97 T C 0.739 175.430 174.700 -0.015 0.000 1.005 97 T CA -0.229 61.848 62.100 -0.037 0.000 0.906 97 T CB 0.319 69.173 68.868 -0.024 0.000 1.082 97 T HN 0.521 nan 8.240 nan 0.000 0.531 98 A N 1.335 124.159 122.820 0.007 0.000 2.540 98 A HA 0.601 4.921 4.320 -0.000 0.000 0.239 98 A C 0.431 178.028 177.584 0.020 0.000 1.061 98 A CA -0.024 52.033 52.037 0.034 0.000 0.758 98 A CB -0.056 18.992 19.000 0.080 0.000 0.991 98 A HN 0.704 nan 8.150 nan 0.000 0.502 99 S N 1.061 116.772 115.700 0.019 0.000 2.552 99 S HA 0.514 4.984 4.470 -0.000 0.000 0.272 99 S C -0.073 174.534 174.600 0.012 0.000 1.150 99 S CA -0.328 57.879 58.200 0.010 0.000 0.849 99 S CB 0.421 63.618 63.200 -0.006 0.000 1.113 99 S HN 1.400 nan 8.310 nan 0.000 0.458 109 R N 0.631 120.927 120.500 -0.340 0.000 2.211 109 R HA -0.071 4.269 4.340 -0.000 0.000 0.240 109 R C 1.854 178.027 176.300 -0.213 0.000 1.144 109 R CA 1.185 57.058 56.100 -0.378 0.000 0.992 109 R CB 0.002 30.012 30.300 -0.485 0.000 0.869 109 R HN 0.174 nan 8.270 nan 0.000 0.462 110 S N 0.816 116.414 115.700 -0.171 0.000 2.447 110 S HA -0.110 4.360 4.470 -0.000 0.000 0.233 110 S C 1.288 175.779 174.600 -0.182 0.000 1.006 110 S CA 0.948 59.046 58.200 -0.169 0.000 0.957 110 S CB -0.017 63.096 63.200 -0.145 0.000 0.773 110 S HN 0.403 nan 8.310 nan 0.000 0.507 111 E N 0.917 121.045 120.200 -0.121 0.000 2.267 111 E HA -0.090 4.260 4.350 -0.000 0.000 0.197 111 E C 1.270 177.806 176.600 -0.107 0.000 0.998 111 E CA 0.736 57.080 56.400 -0.094 0.000 0.830 111 E CB -0.210 29.476 29.700 -0.023 0.000 0.751 111 E HN 0.493 nan 8.360 nan 0.000 0.491 112 L N 0.515 121.669 121.223 -0.116 0.000 2.591 112 L HA 0.014 4.354 4.340 -0.000 0.000 0.228 112 L C 2.038 178.829 176.870 -0.131 0.000 1.133 112 L CA -0.329 54.456 54.840 -0.091 0.000 0.880 112 L CB -0.136 41.879 42.059 -0.073 0.000 1.033 112 L HN 0.161 nan 8.230 nan 0.000 0.450 113 L N 0.545 121.618 121.223 -0.249 0.000 1.991 113 L HA -0.271 4.069 4.340 -0.000 0.000 0.221 113 L C 2.306 179.031 176.870 -0.241 0.000 1.079 113 L CA 2.328 56.968 54.840 -0.334 0.000 0.778 113 L CB -0.561 41.137 42.059 -0.602 0.000 0.893 113 L HN 0.076 nan 8.230 nan 0.000 0.437 114 F N -0.922 118.996 119.950 -0.055 0.000 2.146 114 F HA -0.051 4.476 4.527 -0.000 0.000 0.298 114 F C 2.390 178.160 175.800 -0.050 0.000 1.096 114 F CA 0.733 58.698 58.000 -0.059 0.000 1.275 114 F CB -1.064 37.913 39.000 -0.038 0.000 1.008 114 F HN 0.243 nan 8.300 nan 0.000 0.480 115 G N -0.123 108.762 108.800 0.142 0.000 2.403 115 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.216 115 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.216 115 G C 1.413 176.342 174.900 0.048 0.000 1.154 115 G CA 0.659 45.809 45.100 0.084 0.000 0.784 115 G HN 0.202 nan 8.290 nan 0.000 0.538 116 N N 1.169 119.878 118.700 0.015 0.000 2.331 116 N HA 0.014 4.754 4.740 -0.000 0.000 0.180 116 N C 2.406 177.926 175.510 0.016 0.000 1.019 116 N CA 0.979 54.036 53.050 0.011 0.000 0.881 116 N CB -0.357 38.121 38.487 -0.015 0.000 0.972 116 N HN 0.290 nan 8.380 nan 0.000 0.435 117 A N 1.586 124.380 122.820 -0.043 0.000 1.933 117 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 117 A C 2.141 179.747 177.584 0.037 0.000 1.175 117 A CA 1.126 53.077 52.037 -0.144 0.000 0.628 117 A CB -0.163 18.596 19.000 -0.402 0.000 0.814 117 A HN 0.071 nan 8.150 nan 0.000 0.444 118 R N -0.190 120.341 120.500 0.052 0.000 2.092 118 R HA 0.027 4.367 4.340 -0.000 0.000 0.231 118 R C 1.957 178.318 176.300 0.102 0.000 1.119 118 R CA 1.192 57.343 56.100 0.084 0.000 0.970 118 R CB -1.118 29.222 30.300 0.065 0.000 0.864 118 R HN 0.651 nan 8.270 nan 0.000 0.440 119 I N 0.635 121.263 120.570 0.096 0.000 2.163 119 I HA -0.283 3.887 4.170 -0.000 0.000 0.243 119 I C 1.825 178.025 176.117 0.139 0.000 1.085 119 I CA 1.069 62.435 61.300 0.111 0.000 1.347 119 I CB -0.278 37.778 38.000 0.094 0.000 1.044 119 I HN 0.017 nan 8.210 nan 0.000 0.408 120 L N 0.307 121.630 121.223 0.167 0.000 2.191 120 L HA -0.238 4.101 4.340 -0.000 0.000 0.212 120 L C 1.973 178.945 176.870 0.169 0.000 1.103 120 L CA 1.697 56.678 54.840 0.235 0.000 0.769 120 L CB -0.967 41.293 42.059 0.335 0.000 0.908 120 L HN 0.233 nan 8.230 nan 0.000 0.438 121 D N -1.536 118.949 120.400 0.143 0.000 2.117 121 D HA -0.181 4.459 4.640 -0.000 0.000 0.197 121 D C 2.382 178.679 176.300 -0.005 0.000 0.987 121 D CA 1.538 55.557 54.000 0.033 0.000 0.829 121 D CB -0.083 40.763 40.800 0.078 0.000 0.961 121 D HN 0.277 nan 8.370 nan 0.000 0.460 122 S N -0.135 115.594 115.700 0.049 0.000 2.368 122 S HA -0.094 4.376 4.470 -0.000 0.000 0.224 122 S C 2.147 176.734 174.600 -0.022 0.000 1.029 122 S CA 0.776 58.999 58.200 0.038 0.000 0.988 122 S CB -0.213 63.056 63.200 0.115 0.000 0.838 122 S HN 0.030 nan 8.310 nan 0.000 0.462 123 V N 2.342 122.294 119.914 0.063 0.000 2.407 123 V HA -0.127 3.993 4.120 -0.000 0.000 0.248 123 V C 2.894 178.979 176.094 -0.015 0.000 1.055 123 V CA 1.702 64.024 62.300 0.037 0.000 1.049 123 V CB -1.391 30.541 31.823 0.181 0.000 0.662 123 V HN 0.618 nan 8.190 nan 0.000 0.455 124 A N -0.565 122.257 122.820 0.002 0.000 1.972 124 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 124 A C 2.212 179.636 177.584 -0.267 0.000 1.169 124 A CA 1.508 53.384 52.037 -0.269 0.000 0.635 124 A CB -0.351 18.281 19.000 -0.614 0.000 0.810 124 A HN 0.490 nan 8.150 nan 0.000 0.446 125 E N -0.213 119.839 120.200 -0.247 0.000 2.072 125 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 125 E C 2.220 178.625 176.600 -0.326 0.000 0.985 125 E CA 1.150 57.403 56.400 -0.246 0.000 0.801 125 E CB -0.926 28.666 29.700 -0.180 0.000 0.750 125 E HN 0.536 nan 8.360 nan 0.000 0.452 126 G N 0.941 109.402 108.800 -0.564 0.000 2.433 126 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 126 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 126 G C 1.855 176.564 174.900 -0.319 0.000 1.186 126 G CA 1.100 45.728 45.100 -0.788 0.000 0.779 126 G HN 0.204 nan 8.290 nan 0.000 0.543 127 V N 0.913 120.683 119.914 -0.240 0.000 2.343 127 V HA -0.163 3.957 4.120 -0.000 0.000 0.247 127 V C 2.676 178.731 176.094 -0.066 0.000 1.051 127 V CA 2.262 64.534 62.300 -0.046 0.000 1.036 127 V CB -0.421 31.463 31.823 0.102 0.000 0.654 127 V HN 0.436 nan 8.190 nan 0.000 0.451 128 K N 0.174 120.493 120.400 -0.135 0.000 2.147 128 K HA -0.241 4.079 4.320 -0.000 0.000 0.205 128 K C 2.253 178.745 176.600 -0.180 0.000 1.049 128 K CA 1.764 57.959 56.287 -0.152 0.000 0.936 128 K CB -0.078 32.306 32.500 -0.194 0.000 0.722 128 K HN 0.435 nan 8.250 nan 0.000 0.446 129 K N -0.853 119.392 120.400 -0.258 0.000 2.098 129 K HA -0.087 4.233 4.320 -0.000 0.000 0.203 129 K C 1.312 177.610 176.600 -0.504 0.000 1.051 129 K CA 0.973 57.002 56.287 -0.431 0.000 0.957 129 K CB 0.098 32.213 32.500 -0.642 0.000 0.738 129 K HN 0.118 nan 8.250 nan 0.000 0.447 130 Y N -0.266 120.001 120.300 -0.055 0.000 2.524 130 Y HA 0.150 4.700 4.550 -0.000 0.000 0.270 130 Y C 0.576 176.476 175.900 -0.000 0.000 1.094 130 Y CA -0.569 57.523 58.100 -0.013 0.000 1.276 130 Y CB 0.562 39.031 38.460 0.016 0.000 1.130 130 Y HN 0.165 nan 8.280 nan 0.000 0.536 131 C N -1.844 117.523 119.300 0.113 0.000 2.985 131 C HA 0.374 4.834 4.460 -0.000 0.000 0.332 131 C C 0.633 175.651 174.990 0.047 0.000 1.164 131 C CA -1.669 57.400 59.018 0.084 0.000 1.347 131 C CB 0.614 28.412 27.740 0.096 0.000 1.764 131 C HN 0.576 nan 8.230 nan 0.000 0.489 132 N N 0.504 119.233 118.700 0.048 0.000 2.300 132 N HA -0.233 4.507 4.740 -0.000 0.000 0.235 132 N C 0.662 176.232 175.510 0.099 0.000 1.305 132 N CA 1.211 54.304 53.050 0.072 0.000 0.781 132 N CB -0.330 38.202 38.487 0.074 0.000 1.217 132 N HN 1.136 nan 8.380 nan 0.000 0.603 133 A N 0.149 123.014 122.820 0.075 0.000 2.386 133 A HA 0.375 4.695 4.320 -0.000 0.000 0.248 133 A C -0.032 177.573 177.584 0.036 0.000 1.082 133 A CA -0.331 51.743 52.037 0.063 0.000 0.789 133 A CB 0.221 19.241 19.000 0.032 0.000 1.025 133 A HN 0.241 nan 8.150 nan 0.000 0.490 134 F N 2.843 122.614 119.950 -0.299 0.000 2.424 134 F HA 0.487 5.013 4.527 -0.000 0.000 0.356 134 F C -0.258 175.357 175.800 -0.307 0.000 1.110 134 F CA -0.607 57.102 58.000 -0.485 0.000 1.161 134 F CB 0.796 39.014 39.000 -1.302 0.000 1.115 134 F HN 0.232 nan 8.300 nan 0.000 0.507 135 V N 8.328 127.870 119.914 -0.621 0.000 2.398 135 V HA 0.361 4.481 4.120 -0.000 0.000 0.286 135 V C 0.053 175.683 176.094 -0.774 0.000 1.026 135 V CA -0.684 61.263 62.300 -0.587 0.000 0.868 135 V CB 1.404 32.954 31.823 -0.455 0.000 0.982 135 V HN 0.563 nan 8.190 nan 0.000 0.443 136 I N 4.625 124.833 120.570 -0.604 0.000 2.354 136 I HA 0.332 4.502 4.170 -0.000 0.000 0.286 136 I C 0.046 175.943 176.117 -0.366 0.000 1.007 136 I CA -0.157 60.860 61.300 -0.473 0.000 1.167 136 I CB 1.384 39.191 38.000 -0.321 0.000 1.320 136 I HN 0.596 nan 8.210 nan 0.000 0.458 137 C N 7.004 126.094 119.300 -0.351 0.000 2.463 137 C HA 0.479 4.939 4.460 -0.000 0.000 0.380 137 C C 1.417 176.284 174.990 -0.206 0.000 1.264 137 C CA -0.132 58.707 59.018 -0.298 0.000 2.161 137 C CB -0.078 27.488 27.740 -0.290 0.000 2.515 137 C HN 0.852 nan 8.230 nan 0.000 0.565 138 I N 2.120 122.591 120.570 -0.165 0.000 4.338 138 I HA 0.042 4.212 4.170 -0.000 0.000 0.315 138 I C 1.025 177.081 176.117 -0.102 0.000 1.262 138 I CA 0.245 61.470 61.300 -0.126 0.000 1.298 138 I CB -0.385 37.559 38.000 -0.093 0.000 1.257 138 I HN 0.593 nan 8.210 nan 0.000 0.444 139 T N 3.273 117.771 114.554 -0.093 0.000 2.819 139 T HA -0.070 4.280 4.350 -0.000 0.000 0.282 139 T C 0.108 174.767 174.700 -0.068 0.000 1.013 139 T CA 0.686 62.747 62.100 -0.066 0.000 1.159 139 T CB -0.405 68.433 68.868 -0.051 0.000 1.007 139 T HN 0.229 nan 8.240 nan 0.000 0.514 140 N N 3.917 122.578 118.700 -0.065 0.000 2.515 140 N HA 0.279 5.019 4.740 -0.000 0.000 0.279 140 N C -2.390 173.066 175.510 -0.089 0.000 1.164 140 N CA -1.774 51.228 53.050 -0.080 0.000 0.982 140 N CB 0.830 39.253 38.487 -0.107 0.000 1.170 140 N HN 0.365 nan 8.380 nan 0.000 0.474 141 P HA -0.046 nan 4.420 nan 0.000 0.275 141 P C 0.808 178.069 177.300 -0.065 0.000 1.276 141 P CA -0.129 62.909 63.100 -0.104 0.000 0.782 141 P CB 0.811 32.435 31.700 -0.125 0.000 0.851 142 L N 4.428 125.627 121.223 -0.041 0.000 1.976 142 L HA -0.236 4.104 4.340 -0.000 0.000 0.223 142 L C 1.496 178.337 176.870 -0.049 0.000 1.081 142 L CA 2.402 57.210 54.840 -0.053 0.000 0.784 142 L CB -1.031 40.985 42.059 -0.072 0.000 0.896 142 L HN 0.388 nan 8.230 nan 0.000 0.438 143 D N -0.866 119.528 120.400 -0.011 0.000 2.144 143 D HA -0.152 4.488 4.640 -0.000 0.000 0.199 143 D C 2.157 178.466 176.300 0.016 0.000 0.984 143 D CA 1.442 55.451 54.000 0.016 0.000 0.834 143 D CB 0.081 40.915 40.800 0.057 0.000 0.955 143 D HN 0.338 nan 8.370 nan 0.000 0.465 144 V N 1.551 121.470 119.914 0.008 0.000 2.548 144 V HA -0.193 3.926 4.120 -0.000 0.000 0.249 144 V C 2.482 178.592 176.094 0.025 0.000 1.055 144 V CA 0.983 63.296 62.300 0.022 0.000 1.065 144 V CB -0.278 31.539 31.823 -0.010 0.000 0.681 144 V HN 0.186 nan 8.190 nan 0.000 0.462 145 M N -0.505 119.091 119.600 -0.007 0.000 2.175 145 M HA -0.093 4.386 4.480 -0.000 0.000 0.264 145 M C 2.289 178.598 176.300 0.014 0.000 1.063 145 M CA 1.465 56.781 55.300 0.026 0.000 1.119 145 M CB -1.052 31.539 32.600 -0.015 0.000 1.377 145 M HN 0.273 nan 8.290 nan 0.000 0.415 146 V N -0.389 119.460 119.914 -0.108 0.000 2.295 146 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 146 V C 2.642 178.510 176.094 -0.377 0.000 1.049 146 V CA 2.153 64.283 62.300 -0.282 0.000 1.024 146 V CB -0.970 30.583 31.823 -0.450 0.000 0.648 146 V HN 0.492 nan 8.190 nan 0.000 0.447 147 S N -1.109 114.423 115.700 -0.279 0.000 2.368 147 S HA -0.292 4.178 4.470 -0.000 0.000 0.225 147 S C 2.080 176.698 174.600 0.031 0.000 1.030 147 S CA 2.111 60.282 58.200 -0.048 0.000 0.999 147 S CB -0.411 62.914 63.200 0.209 0.000 0.844 147 S HN 0.815 nan 8.310 nan 0.000 0.459 148 H N -0.063 118.996 119.070 -0.018 0.000 2.290 148 H HA -0.083 4.473 4.556 -0.000 0.000 0.298 148 H C 1.769 177.071 175.328 -0.045 0.000 1.087 148 H CA 2.291 58.331 56.048 -0.012 0.000 1.291 148 H CB -0.823 28.942 29.762 0.006 0.000 1.369 148 H HN 0.497 nan 8.280 nan 0.000 0.492 149 F N 0.976 120.821 119.950 -0.175 0.000 2.095 149 F HA -0.237 4.290 4.527 -0.000 0.000 0.298 149 F C 2.709 178.355 175.800 -0.257 0.000 1.104 149 F CA 2.033 59.892 58.000 -0.235 0.000 1.232 149 F CB -0.355 38.533 39.000 -0.186 0.000 0.987 149 F HN 0.254 nan 8.300 nan 0.000 0.475 150 Q N 1.181 120.898 119.800 -0.139 0.000 2.084 150 Q HA -0.262 4.078 4.340 -0.000 0.000 0.202 150 Q C 2.350 178.164 176.000 -0.310 0.000 0.978 150 Q CA 1.973 57.657 55.803 -0.197 0.000 0.844 150 Q CB -0.469 28.221 28.738 -0.079 0.000 0.898 150 Q HN 0.522 nan 8.270 nan 0.000 0.426 151 K N 0.003 120.251 120.400 -0.253 0.000 2.009 151 K HA -0.146 4.173 4.320 -0.000 0.000 0.210 151 K C 2.087 178.493 176.600 -0.323 0.000 1.049 151 K CA 1.951 58.097 56.287 -0.235 0.000 0.929 151 K CB -0.152 32.263 32.500 -0.142 0.000 0.714 151 K HN 0.236 nan 8.250 nan 0.000 0.440 152 V N -0.781 118.852 119.914 -0.467 0.000 2.719 152 V HA -0.108 4.012 4.120 -0.000 0.000 0.252 152 V C 2.150 177.962 176.094 -0.470 0.000 1.065 152 V CA 1.822 63.852 62.300 -0.449 0.000 1.086 152 V CB -0.334 31.186 31.823 -0.505 0.000 0.700 152 V HN 0.427 nan 8.190 nan 0.000 0.467 153 S N 0.685 115.990 115.700 -0.658 0.000 2.414 153 S HA 0.242 4.711 4.470 -0.000 0.000 0.227 153 S C 1.994 176.372 174.600 -0.370 0.000 1.022 153 S CA 1.162 58.990 58.200 -0.620 0.000 0.958 153 S CB -0.344 62.270 63.200 -0.976 0.000 0.797 153 S HN 1.881 nan 8.310 nan 0.000 0.493 154 G N 0.578 109.177 108.800 -0.335 0.000 2.162 154 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.260 154 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.260 154 G C -0.121 174.655 174.900 -0.208 0.000 0.976 154 G CA 0.306 45.260 45.100 -0.243 0.000 0.655 154 G HN 0.508 nan 8.290 nan 0.000 0.533 155 L N 1.267 122.369 121.223 -0.202 0.000 2.452 155 L HA 0.471 4.811 4.340 -0.000 0.000 0.267 155 L C -1.455 175.336 176.870 -0.132 0.000 1.188 155 L CA -1.497 53.276 54.840 -0.111 0.000 0.821 155 L CB 0.126 42.169 42.059 -0.025 0.000 1.102 155 L HN -0.085 nan 8.230 nan 0.000 0.470 156 P HA -0.013 nan 4.420 nan 0.000 0.265 156 P C 0.495 177.789 177.300 -0.011 0.000 1.187 156 P CA 0.090 63.171 63.100 -0.032 0.000 0.766 156 P CB 0.301 32.032 31.700 0.051 0.000 0.820 157 H N 2.720 121.784 119.070 -0.010 0.000 2.353 157 H HA -0.162 4.394 4.556 -0.000 0.000 0.298 157 H C 1.573 177.000 175.328 0.165 0.000 1.103 157 H CA 1.929 57.987 56.048 0.015 0.000 1.293 157 H CB -0.414 29.206 29.762 -0.236 0.000 1.372 157 H HN 0.572 nan 8.280 nan 0.000 0.501 158 N N 1.227 120.093 118.700 0.277 0.000 2.609 158 N HA -0.108 4.632 4.740 -0.000 0.000 0.190 158 N C 0.926 176.637 175.510 0.336 0.000 1.157 158 N CA 0.638 53.855 53.050 0.279 0.000 0.918 158 N CB 0.069 38.685 38.487 0.216 0.000 0.978 158 N HN 0.203 nan 8.380 nan 0.000 0.448 159 K N 0.451 121.017 120.400 0.277 0.000 2.374 159 K HA 0.262 4.582 4.320 -0.000 0.000 0.202 159 K C -0.409 176.233 176.600 0.071 0.000 1.040 159 K CA -0.087 56.383 56.287 0.305 0.000 1.085 159 K CB 1.399 34.021 32.500 0.203 0.000 0.873 159 K HN 0.032 nan 8.250 nan 0.000 0.539 160 V N 1.952 121.913 119.914 0.079 0.000 2.483 160 V HA 0.359 4.479 4.120 -0.000 0.000 0.297 160 V C -0.025 176.077 176.094 0.014 0.000 1.027 160 V CA -1.068 61.199 62.300 -0.055 0.000 0.855 160 V CB 1.666 33.521 31.823 0.053 0.000 0.995 160 V HN 0.363 nan 8.190 nan 0.000 0.424 161 C N 2.024 121.199 119.300 -0.208 0.000 3.323 161 C HA 1.030 5.489 4.460 -0.000 0.000 0.324 161 C C 0.218 175.095 174.990 -0.190 0.000 1.428 161 C CA -0.377 58.602 59.018 -0.064 0.000 1.368 161 C CB 1.427 29.195 27.740 0.046 0.000 1.731 161 C HN 1.129 nan 8.230 nan 0.000 0.455 162 G N 1.061 109.800 108.800 -0.103 0.000 2.495 162 G HA2 0.588 4.548 3.960 -0.000 0.000 0.318 162 G HA3 0.588 4.548 3.960 -0.000 0.000 0.318 162 G C -0.723 174.109 174.900 -0.113 0.000 1.257 162 G CA -0.478 44.537 45.100 -0.142 0.000 0.962 162 G HN 0.956 nan 8.290 nan 0.000 0.483 163 M N 2.666 122.181 119.600 -0.142 0.000 2.143 163 M HA 0.533 5.013 4.480 -0.000 0.000 0.348 163 M C 0.353 176.526 176.300 -0.211 0.000 1.375 163 M CA -0.081 55.142 55.300 -0.130 0.000 1.124 163 M CB 0.635 33.167 32.600 -0.113 0.000 1.669 163 M HN 0.707 nan 8.290 nan 0.000 0.469 164 A N 4.345 127.042 122.820 -0.206 0.000 1.485 164 A HA 0.292 4.612 4.320 -0.000 0.000 0.211 164 A C 1.426 178.908 177.584 -0.171 0.000 1.759 164 A CA 0.491 52.299 52.037 -0.381 0.000 1.385 164 A CB -1.048 17.677 19.000 -0.459 0.000 1.293 164 A HN 0.727 nan 8.150 nan 0.000 0.400 165 G N 0.365 109.122 108.800 -0.073 0.000 2.469 165 G HA2 -0.091 3.868 3.960 -0.000 0.000 0.220 165 G HA3 -0.091 3.868 3.960 -0.000 0.000 0.220 165 G C 1.424 176.327 174.900 0.006 0.000 1.136 165 G CA 1.814 46.909 45.100 -0.008 0.000 0.759 165 G HN 0.493 nan 8.290 nan 0.000 0.562 166 V N 0.445 120.355 119.914 -0.007 0.000 2.407 166 V HA -0.124 3.996 4.120 -0.000 0.000 0.248 166 V C 2.651 178.746 176.094 0.002 0.000 1.055 166 V CA 1.661 63.964 62.300 0.005 0.000 1.049 166 V CB -0.312 31.514 31.823 0.006 0.000 0.662 166 V HN 0.377 nan 8.190 nan 0.000 0.455 167 L N 0.167 121.383 121.223 -0.012 0.000 2.044 167 L HA -0.104 4.236 4.340 -0.000 0.000 0.205 167 L C 2.139 179.027 176.870 0.031 0.000 1.075 167 L CA 2.030 56.873 54.840 0.006 0.000 0.747 167 L CB -0.863 41.200 42.059 0.006 0.000 0.903 167 L HN 0.273 nan 8.230 nan 0.000 0.435 168 D N -0.725 119.713 120.400 0.063 0.000 2.097 168 D HA -0.147 4.493 4.640 -0.000 0.000 0.195 168 D C 2.209 178.552 176.300 0.072 0.000 0.989 168 D CA 1.684 55.736 54.000 0.086 0.000 0.827 168 D CB -0.096 40.773 40.800 0.115 0.000 0.966 168 D HN 0.360 nan 8.370 nan 0.000 0.456 169 S N 0.255 116.004 115.700 0.082 0.000 2.406 169 S HA -0.063 4.407 4.470 -0.000 0.000 0.228 169 S C 2.198 176.843 174.600 0.074 0.000 1.020 169 S CA 0.606 58.890 58.200 0.140 0.000 0.965 169 S CB -0.017 63.250 63.200 0.111 0.000 0.798 169 S HN 0.143 nan 8.310 nan 0.000 0.488 170 S N 1.590 117.294 115.700 0.006 0.000 2.383 170 S HA -0.026 4.444 4.470 -0.000 0.000 0.227 170 S C 1.932 176.437 174.600 -0.159 0.000 1.026 170 S CA 0.887 59.055 58.200 -0.054 0.000 0.981 170 S CB -0.135 63.037 63.200 -0.047 0.000 0.818 170 S HN 0.424 nan 8.310 nan 0.000 0.472 171 R N 0.054 120.426 120.500 -0.214 0.000 2.066 171 R HA -0.028 4.312 4.340 -0.000 0.000 0.232 171 R C 2.083 177.979 176.300 -0.672 0.000 1.131 171 R CA 1.441 57.195 56.100 -0.576 0.000 0.955 171 R CB -0.471 29.586 30.300 -0.405 0.000 0.851 171 R HN 0.354 nan 8.270 nan 0.000 0.432 172 F N 1.967 121.714 119.950 -0.339 0.000 2.095 172 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 172 F C 2.034 177.788 175.800 -0.077 0.000 1.104 172 F CA 1.565 59.504 58.000 -0.103 0.000 1.232 172 F CB -0.275 38.724 39.000 -0.002 0.000 0.987 172 F HN -0.159 nan 8.300 nan 0.000 0.475 173 R N -0.746 119.701 120.500 -0.088 0.000 2.081 173 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 173 R C 2.130 178.370 176.300 -0.100 0.000 1.131 173 R CA 1.974 57.985 56.100 -0.148 0.000 0.960 173 R CB -1.014 29.230 30.300 -0.093 0.000 0.856 173 R HN 0.253 nan 8.270 nan 0.000 0.436 174 T N 0.854 115.314 114.554 -0.158 0.000 2.746 174 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 174 T C 1.360 176.090 174.700 0.050 0.000 1.039 174 T CA 1.242 63.271 62.100 -0.118 0.000 1.142 174 T CB -0.190 68.529 68.868 -0.248 0.000 0.866 174 T HN 0.055 nan 8.240 nan 0.000 0.444 175 F N 1.018 120.988 119.950 0.033 0.000 2.146 175 F HA 0.151 4.678 4.527 -0.000 0.000 0.298 175 F C 2.164 178.005 175.800 0.068 0.000 1.096 175 F CA -0.345 57.693 58.000 0.063 0.000 1.275 175 F CB -1.161 37.895 39.000 0.093 0.000 1.008 175 F HN 0.159 nan 8.300 nan 0.000 0.480 176 I N -0.001 120.692 120.570 0.204 0.000 2.179 176 I HA -0.299 3.871 4.170 -0.000 0.000 0.242 176 I C 2.637 178.885 176.117 0.218 0.000 1.088 176 I CA 1.315 62.703 61.300 0.147 0.000 1.357 176 I CB -0.808 37.198 38.000 0.008 0.000 1.051 176 I HN 0.073 nan 8.210 nan 0.000 0.409 177 A N 0.141 123.044 122.820 0.139 0.000 1.908 177 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 177 A C 2.256 179.914 177.584 0.122 0.000 1.181 177 A CA 1.643 53.755 52.037 0.126 0.000 0.627 177 A CB -0.626 18.405 19.000 0.053 0.000 0.818 177 A HN 0.494 nan 8.150 nan 0.000 0.445 178 Q N -1.577 118.297 119.800 0.124 0.000 2.119 178 Q HA -0.182 4.157 4.340 -0.000 0.000 0.201 178 Q C 2.136 178.150 176.000 0.024 0.000 0.972 178 Q CA 1.298 57.155 55.803 0.090 0.000 0.847 178 Q CB -0.325 28.498 28.738 0.142 0.000 0.903 178 Q HN 0.909 nan 8.270 nan 0.000 0.433 179 H N -0.102 118.938 119.070 -0.050 0.000 2.293 179 H HA -0.122 4.434 4.556 -0.000 0.000 0.300 179 H C 1.296 176.457 175.328 -0.278 0.000 1.082 179 H CA 1.457 57.369 56.048 -0.228 0.000 1.308 179 H CB -0.024 29.481 29.762 -0.427 0.000 1.375 179 H HN 0.222 nan 8.280 nan 0.000 0.495 180 F N 0.353 120.196 119.950 -0.178 0.000 2.748 180 F HA 0.169 4.696 4.527 -0.000 0.000 0.299 180 F C 1.901 177.604 175.800 -0.161 0.000 1.154 180 F CA 0.850 58.713 58.000 -0.228 0.000 1.446 180 F CB -0.106 38.761 39.000 -0.222 0.000 1.112 180 F HN 0.397 nan 8.300 nan 0.000 0.584 181 G N 1.312 110.132 108.800 0.034 0.000 2.272 181 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.280 181 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.280 181 G C -0.075 174.848 174.900 0.038 0.000 1.067 181 G CA 0.258 45.368 45.100 0.017 0.000 0.902 181 G HN 0.541 nan 8.290 nan 0.000 0.500 182 V N -3.375 116.572 119.914 0.054 0.000 3.113 182 V HA 0.835 4.954 4.120 -0.000 0.000 0.316 182 V C 0.503 176.610 176.094 0.021 0.000 1.125 182 V CA -1.526 60.792 62.300 0.030 0.000 1.026 182 V CB 1.902 33.733 31.823 0.013 0.000 1.080 182 V HN 0.391 nan 8.190 nan 0.000 0.444 183 N N 1.553 120.257 118.700 0.008 0.000 2.440 183 N HA 0.188 4.928 4.740 -0.000 0.000 0.265 183 N C 1.100 176.609 175.510 -0.002 0.000 1.239 183 N CA 0.757 53.808 53.050 0.002 0.000 0.909 183 N CB 1.390 39.875 38.487 -0.003 0.000 1.066 183 N HN 1.055 nan 8.380 nan 0.000 0.474 184 A N 3.176 125.994 122.820 -0.003 0.000 2.076 184 A HA -0.121 4.199 4.320 -0.000 0.000 0.220 184 A C 2.061 179.633 177.584 -0.020 0.000 1.160 184 A CA 1.528 53.557 52.037 -0.013 0.000 0.653 184 A CB -0.454 18.533 19.000 -0.021 0.000 0.801 184 A HN 0.708 nan 8.150 nan 0.000 0.455 185 S N 0.117 115.808 115.700 -0.016 0.000 2.474 185 S HA -0.079 4.391 4.470 -0.000 0.000 0.235 185 S C 0.837 175.428 174.600 -0.015 0.000 0.997 185 S CA 1.032 59.223 58.200 -0.015 0.000 0.949 185 S CB -0.190 63.003 63.200 -0.011 0.000 0.766 185 S HN 0.601 nan 8.310 nan 0.000 0.517 186 D N 0.934 121.325 120.400 -0.016 0.000 2.340 186 D HA 0.146 4.786 4.640 -0.000 0.000 0.217 186 D C -0.209 176.075 176.300 -0.027 0.000 1.081 186 D CA 0.220 54.209 54.000 -0.018 0.000 0.842 186 D CB 0.481 41.272 40.800 -0.015 0.000 0.934 186 D HN 0.162 nan 8.370 nan 0.000 0.511 187 V N 0.904 120.797 119.914 -0.034 0.000 2.394 187 V HA 0.212 4.332 4.120 -0.000 0.000 0.282 187 V C 0.303 176.366 176.094 -0.051 0.000 1.031 187 V CA -0.610 61.659 62.300 -0.051 0.000 0.881 187 V CB 1.814 33.597 31.823 -0.067 0.000 0.982 187 V HN -0.079 nan 8.190 nan 0.000 0.451 188 S N 3.959 119.631 115.700 -0.047 0.000 2.422 188 S HA 0.820 5.289 4.470 -0.000 0.000 0.308 188 S C -0.307 174.259 174.600 -0.056 0.000 1.097 188 S CA 0.036 58.217 58.200 -0.031 0.000 1.099 188 S CB 0.620 63.814 63.200 -0.008 0.000 0.976 188 S HN 1.216 nan 8.310 nan 0.000 0.471 189 A N 4.892 127.685 122.820 -0.046 0.000 2.540 189 A HA 0.664 4.984 4.320 -0.000 0.000 0.297 189 A C -1.177 176.491 177.584 0.141 0.000 1.056 189 A CA -0.968 51.037 52.037 -0.053 0.000 0.700 189 A CB 1.165 19.902 19.000 -0.437 0.000 1.280 189 A HN 0.798 nan 8.150 nan 0.000 0.398 190 N N -0.232 118.628 118.700 0.266 0.000 2.272 190 N HA 0.659 5.399 4.740 -0.000 0.000 0.305 190 N C -1.211 174.455 175.510 0.259 0.000 1.103 190 N CA -0.566 52.620 53.050 0.227 0.000 0.791 190 N CB 2.465 41.034 38.487 0.137 0.000 1.356 190 N HN 0.379 nan 8.380 nan 0.000 0.486 191 V N 2.886 122.881 119.914 0.136 0.000 2.495 191 V HA 0.584 4.704 4.120 -0.000 0.000 0.298 191 V C -0.042 176.047 176.094 -0.007 0.000 1.031 191 V CA -0.613 61.695 62.300 0.012 0.000 0.871 191 V CB 0.947 32.758 31.823 -0.019 0.000 0.988 191 V HN 0.571 nan 8.190 nan 0.000 0.432 192 I N 1.458 121.999 120.570 -0.049 0.000 3.206 192 I HA 1.084 5.254 4.170 -0.000 0.000 0.313 192 I C 0.355 176.418 176.117 -0.090 0.000 1.103 192 I CA -0.522 60.722 61.300 -0.094 0.000 0.985 192 I CB 2.188 40.081 38.000 -0.178 0.000 1.240 192 I HN 0.938 nan 8.210 nan 0.000 0.464 193 G N 0.830 109.562 108.800 -0.113 0.000 2.627 193 G HA2 0.164 4.124 3.960 -0.000 0.000 0.214 193 G HA3 0.164 4.124 3.960 -0.000 0.000 0.214 193 G C -0.106 174.777 174.900 -0.028 0.000 1.331 193 G CA -0.460 44.595 45.100 -0.075 0.000 0.891 193 G HN 1.400 nan 8.290 nan 0.000 0.539 194 G N -1.277 107.517 108.800 -0.011 0.000 2.527 194 G HA2 0.506 4.465 3.960 -0.000 0.000 0.248 194 G HA3 0.506 4.465 3.960 -0.000 0.000 0.248 194 G C -0.025 174.897 174.900 0.037 0.000 1.231 194 G CA 0.537 45.647 45.100 0.016 0.000 0.838 194 G HN 1.354 nan 8.290 nan 0.000 0.570 195 H N 0.292 119.324 119.070 -0.063 0.000 3.014 195 H HA 0.521 5.077 4.556 -0.000 0.000 0.266 195 H C 0.621 175.879 175.328 -0.118 0.000 1.455 195 H CA 0.729 56.727 56.048 -0.084 0.000 1.402 195 H CB -0.243 29.464 29.762 -0.092 0.000 1.626 195 H HN 0.732 nan 8.280 nan 0.000 0.520 196 G N 2.637 111.300 108.800 -0.229 0.000 2.489 196 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.305 196 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.305 196 G C -0.144 174.680 174.900 -0.127 0.000 1.311 196 G CA -0.538 44.423 45.100 -0.231 0.000 0.813 196 G HN 0.329 nan 8.290 nan 0.000 0.480 197 D N -0.024 120.342 120.400 -0.058 0.000 2.182 197 D HA -0.059 4.581 4.640 -0.000 0.000 0.201 197 D C 2.362 178.653 176.300 -0.015 0.000 0.986 197 D CA 1.737 55.736 54.000 -0.001 0.000 0.847 197 D CB -0.281 40.537 40.800 0.029 0.000 0.942 197 D HN 0.504 nan 8.370 nan 0.000 0.467 198 G N 0.654 109.438 108.800 -0.027 0.000 2.956 198 G HA2 0.018 3.978 3.960 -0.000 0.000 0.207 198 G HA3 0.018 3.978 3.960 -0.000 0.000 0.207 198 G C 0.867 175.747 174.900 -0.034 0.000 1.162 198 G CA -0.161 44.924 45.100 -0.024 0.000 0.796 198 G HN 0.277 nan 8.290 nan 0.000 0.527 199 M N -0.422 119.152 119.600 -0.044 0.000 2.252 199 M HA 0.373 4.853 4.480 -0.000 0.000 0.321 199 M C -0.917 175.343 176.300 -0.067 0.000 1.070 199 M CA 0.314 55.584 55.300 -0.049 0.000 1.143 199 M CB 1.075 33.647 32.600 -0.045 0.000 1.498 199 M HN -0.208 nan 8.290 nan 0.000 0.445 200 V N 3.597 123.464 119.914 -0.078 0.000 2.284 200 V HA 0.375 4.495 4.120 -0.000 0.000 0.274 200 V C -2.350 173.655 176.094 -0.149 0.000 1.023 200 V CA -1.513 60.732 62.300 -0.092 0.000 0.808 200 V CB 0.732 32.522 31.823 -0.054 0.000 1.035 200 V HN 0.738 nan 8.190 nan 0.000 0.445 201 P HA 0.274 nan 4.420 nan 0.000 0.280 201 P C -0.068 177.104 177.300 -0.213 0.000 1.300 201 P CA 0.003 62.716 63.100 -0.645 0.000 0.785 201 P CB 0.858 31.759 31.700 -1.331 0.000 0.874 202 A N 3.342 126.214 122.820 0.087 0.000 2.797 202 A HA 0.164 4.484 4.320 -0.000 0.000 0.296 202 A C 1.629 179.401 177.584 0.314 0.000 1.580 202 A CA 0.105 52.251 52.037 0.181 0.000 1.277 202 A CB -0.936 18.159 19.000 0.158 0.000 1.101 202 A HN 0.578 nan 8.150 nan 0.000 0.562 203 T N -0.502 114.236 114.554 0.306 0.000 2.929 203 T HA -0.208 4.142 4.350 -0.000 0.000 0.271 203 T C 1.936 176.752 174.700 0.194 0.000 1.085 203 T CA 1.767 64.061 62.100 0.324 0.000 1.125 203 T CB -0.566 68.456 68.868 0.257 0.000 0.874 203 T HN 0.979 nan 8.240 nan 0.000 0.494 204 S N 2.308 118.099 115.700 0.152 0.000 2.399 204 S HA -0.093 4.377 4.470 -0.000 0.000 0.231 204 S C 1.993 176.654 174.600 0.101 0.000 1.022 204 S CA 1.018 59.285 58.200 0.112 0.000 0.983 204 S CB -0.809 62.446 63.200 0.091 0.000 0.803 204 S HN 0.758 nan 8.310 nan 0.000 0.480 205 S N 0.378 116.146 115.700 0.114 0.000 2.574 205 S HA 0.441 4.911 4.470 -0.000 0.000 0.242 205 S C 0.122 174.766 174.600 0.074 0.000 0.982 205 S CA -0.644 57.610 58.200 0.089 0.000 0.977 205 S CB -0.108 63.147 63.200 0.091 0.000 0.814 205 S HN 0.244 nan 8.310 nan 0.000 0.464 206 V N 2.225 122.183 119.914 0.073 0.000 2.715 206 V HA 0.525 4.645 4.120 -0.000 0.000 0.299 206 V C 0.391 176.504 176.094 0.031 0.000 1.054 206 V CA 0.135 62.441 62.300 0.009 0.000 1.077 206 V CB 1.343 33.146 31.823 -0.034 0.000 0.972 206 V HN 0.567 nan 8.190 nan 0.000 0.484 207 S N 2.921 118.627 115.700 0.009 0.000 2.540 207 S HA 0.630 5.100 4.470 -0.000 0.000 0.275 207 S C -0.117 174.492 174.600 0.014 0.000 1.123 207 S CA -0.515 57.701 58.200 0.028 0.000 0.907 207 S CB 2.088 65.294 63.200 0.011 0.000 1.081 207 S HN 0.335 nan 8.310 nan 0.000 0.476 208 V N 3.779 123.725 119.914 0.054 0.000 3.431 208 V HA 0.275 4.395 4.120 -0.000 0.000 0.255 208 V C -1.183 174.924 176.094 0.023 0.000 1.403 208 V CA 0.192 62.489 62.300 -0.005 0.000 1.101 208 V CB 0.069 31.800 31.823 -0.154 0.000 0.891 208 V HN 0.780 nan 8.190 nan 0.000 0.446 209 P HA 0.176 nan 4.420 nan 0.000 0.328 209 P C 1.251 178.612 177.300 0.102 0.000 1.399 209 P CA 1.196 64.303 63.100 0.011 0.000 0.872 209 P CB 0.225 31.920 31.700 -0.009 0.000 2.162 210 S N -1.544 114.228 115.700 0.120 0.000 2.354 210 S HA -0.311 4.159 4.470 -0.000 0.000 0.233 210 S C 1.968 176.596 174.600 0.047 0.000 1.328 210 S CA 2.291 60.536 58.200 0.077 0.000 1.749 210 S CB -2.688 60.538 63.200 0.044 0.000 2.406 210 S HN 0.615 nan 8.310 nan 0.000 0.684 211 S N 0.330 116.018 115.700 -0.021 0.000 2.395 211 S HA 0.199 4.669 4.470 -0.000 0.000 0.225 211 S C 1.394 175.938 174.600 -0.093 0.000 1.027 211 S CA 0.910 59.037 58.200 -0.121 0.000 0.965 211 S CB -0.595 62.445 63.200 -0.266 0.000 0.812 211 S HN 0.653 nan 8.310 nan 0.000 0.482 212 F N 1.301 121.297 119.950 0.077 0.000 2.293 212 F HA 0.099 4.626 4.527 -0.000 0.000 0.300 212 F C 2.002 177.890 175.800 0.146 0.000 1.086 212 F CA 0.705 58.796 58.000 0.152 0.000 1.375 212 F CB -0.246 38.940 39.000 0.311 0.000 1.045 212 F HN 0.221 nan 8.300 nan 0.000 0.516 213 I N 0.259 120.994 120.570 0.274 0.000 2.179 213 I HA -0.310 3.860 4.170 -0.000 0.000 0.242 213 I C 2.180 178.369 176.117 0.121 0.000 1.088 213 I CA 1.513 62.915 61.300 0.170 0.000 1.357 213 I CB -0.384 37.689 38.000 0.121 0.000 1.051 213 I HN 0.031 nan 8.210 nan 0.000 0.409 214 K N 0.446 120.899 120.400 0.087 0.000 2.147 214 K HA -0.207 4.113 4.320 -0.000 0.000 0.205 214 K C 1.910 178.548 176.600 0.064 0.000 1.049 214 K CA 1.247 57.567 56.287 0.056 0.000 0.936 214 K CB -0.181 32.334 32.500 0.025 0.000 0.722 214 K HN 0.455 nan 8.250 nan 0.000 0.446 215 Q N 0.189 120.041 119.800 0.087 0.000 2.482 215 Q HA 0.085 4.425 4.340 -0.000 0.000 0.209 215 Q C 0.620 176.696 176.000 0.126 0.000 0.961 215 Q CA 0.233 56.095 55.803 0.098 0.000 0.945 215 Q CB 0.347 29.151 28.738 0.109 0.000 1.012 215 Q HN 0.386 nan 8.270 nan 0.000 0.515 219 I N 0.472 121.166 120.570 0.206 0.000 2.918 219 I HA 0.453 4.623 4.170 -0.000 0.000 0.301 219 I C -0.671 175.445 176.117 -0.002 0.000 1.312 219 I CA -0.147 61.133 61.300 -0.034 0.000 1.007 219 I CB 2.602 40.452 38.000 -0.249 0.000 1.281 219 I HN 0.051 nan 8.210 nan 0.000 0.440 220 T N 1.312 115.822 114.554 -0.074 0.000 2.950 220 T HA 0.308 4.658 4.350 -0.000 0.000 0.288 220 T C 0.444 175.126 174.700 -0.030 0.000 1.035 220 T CA -0.431 61.656 62.100 -0.021 0.000 1.028 220 T CB 1.815 70.674 68.868 -0.016 0.000 1.109 220 T HN 0.619 nan 8.240 nan 0.000 0.514 221 Q N 0.419 120.222 119.800 0.004 0.000 2.124 221 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 221 Q C 1.954 177.952 176.000 -0.003 0.000 0.977 221 Q CA 1.939 57.750 55.803 0.013 0.000 0.850 221 Q CB -0.435 28.319 28.738 0.025 0.000 0.901 221 Q HN 0.870 nan 8.270 nan 0.000 0.429 222 E N -0.197 119.995 120.200 -0.014 0.000 2.110 222 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 222 E C 0.533 177.109 176.600 -0.040 0.000 0.988 222 E CA 0.424 56.812 56.400 -0.020 0.000 0.804 222 E CB 0.038 29.726 29.700 -0.019 0.000 0.745 222 E HN 0.526 nan 8.360 nan 0.000 0.458 226 D N 1.954 122.371 120.400 0.029 0.000 2.144 226 D HA -0.190 4.450 4.640 -0.000 0.000 0.199 226 D C 1.833 178.149 176.300 0.027 0.000 0.984 226 D CA 2.000 56.019 54.000 0.032 0.000 0.834 226 D CB -0.010 40.798 40.800 0.013 0.000 0.955 226 D HN 0.521 nan 8.370 nan 0.000 0.465 227 E N 1.062 121.264 120.200 0.003 0.000 2.150 227 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 227 E C 1.986 178.603 176.600 0.029 0.000 0.985 227 E CA 0.729 57.121 56.400 -0.014 0.000 0.814 227 E CB -0.719 28.945 29.700 -0.059 0.000 0.752 227 E HN 0.307 nan 8.360 nan 0.000 0.466 228 I N 0.162 120.781 120.570 0.081 0.000 2.315 228 I HA -0.201 3.969 4.170 -0.000 0.000 0.248 228 I C 2.134 178.417 176.117 0.276 0.000 1.117 228 I CA 0.732 62.157 61.300 0.209 0.000 1.404 228 I CB -0.050 38.102 38.000 0.253 0.000 1.071 228 I HN 0.069 nan 8.210 nan 0.000 0.419 229 V N -0.024 119.999 119.914 0.182 0.000 2.358 229 V HA -0.345 3.775 4.120 -0.000 0.000 0.246 229 V C 2.566 178.688 176.094 0.048 0.000 1.047 229 V CA 1.943 64.279 62.300 0.060 0.000 1.035 229 V CB -0.470 31.367 31.823 0.024 0.000 0.658 229 V HN 0.660 nan 8.190 nan 0.000 0.452 230 C N -0.393 118.943 119.300 0.059 0.000 2.429 230 C HA -0.208 4.252 4.460 -0.000 0.000 0.277 230 C C 2.815 177.869 174.990 0.106 0.000 1.262 230 C CA 1.561 60.608 59.018 0.049 0.000 1.733 230 C CB -1.144 26.604 27.740 0.013 0.000 2.010 230 C HN 0.754 nan 8.230 nan 0.000 0.483 231 H N 0.795 119.852 119.070 -0.023 0.000 2.319 231 H HA -0.085 4.471 4.556 -0.000 0.000 0.299 231 H C 2.220 177.650 175.328 0.171 0.000 1.092 231 H CA 2.548 58.547 56.048 -0.082 0.000 1.302 231 H CB -0.802 28.713 29.762 -0.412 0.000 1.373 231 H HN 0.478 nan 8.280 nan 0.000 0.497 232 T N 0.576 115.351 114.554 0.369 0.000 2.684 232 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 232 T C 2.253 177.063 174.700 0.182 0.000 1.036 232 T CA 1.697 63.989 62.100 0.321 0.000 1.148 232 T CB -0.071 68.876 68.868 0.132 0.000 0.863 232 T HN 0.331 nan 8.240 nan 0.000 0.436 233 R N 0.898 121.468 120.500 0.116 0.000 2.096 233 R HA 0.036 4.376 4.340 -0.000 0.000 0.235 233 R C 2.237 178.637 176.300 0.166 0.000 1.127 233 R CA 1.217 57.373 56.100 0.093 0.000 0.968 233 R CB -0.325 30.003 30.300 0.047 0.000 0.861 233 R HN 0.572 nan 8.270 nan 0.000 0.440 234 I N -3.390 117.278 120.570 0.163 0.000 3.941 234 I HA 0.359 4.529 4.170 -0.000 0.000 0.335 234 I C 1.454 177.640 176.117 0.115 0.000 1.402 234 I CA 0.030 61.404 61.300 0.123 0.000 1.112 234 I CB 0.368 38.384 38.000 0.027 0.000 1.043 234 I HN -0.077 nan 8.210 nan 0.000 0.395 235 A N 3.160 126.121 122.820 0.236 0.000 1.948 235 A HA -0.207 4.112 4.320 -0.000 0.000 0.220 235 A C 2.093 179.800 177.584 0.205 0.000 1.177 235 A CA 2.006 54.194 52.037 0.252 0.000 0.636 235 A CB -1.078 18.099 19.000 0.294 0.000 0.815 235 A HN 0.903 nan 8.150 nan 0.000 0.449 236 W N 0.554 121.901 121.300 0.077 0.000 2.342 236 W HA -0.152 4.508 4.660 -0.000 0.000 0.297 236 W C 1.327 177.885 176.519 0.064 0.000 1.213 236 W CA 1.494 58.877 57.345 0.065 0.000 1.251 236 W CB -0.765 28.710 29.460 0.025 0.000 1.136 236 W HN 0.297 nan 8.180 nan 0.000 0.526 237 K N 0.691 120.568 120.400 -0.873 0.000 2.155 237 K HA -0.145 4.175 4.320 -0.000 0.000 0.203 237 K C 2.118 178.511 176.600 -0.345 0.000 1.052 237 K CA 1.458 57.204 56.287 -0.902 0.000 0.948 237 K CB -0.357 31.576 32.500 -0.945 0.000 0.728 237 K HN 0.181 nan 8.250 nan 0.000 0.448 238 E N 1.097 121.194 120.200 -0.172 0.000 2.051 238 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 238 E C 1.120 177.721 176.600 0.002 0.000 0.991 238 E CA 0.907 57.281 56.400 -0.044 0.000 0.799 238 E CB 0.215 29.958 29.700 0.072 0.000 0.748 238 E HN -0.036 nan 8.360 nan 0.000 0.449 239 V N 2.798 122.740 119.914 0.046 0.000 3.488 239 V HA -0.130 3.990 4.120 -0.000 0.000 0.286 239 V C 0.348 176.482 176.094 0.067 0.000 1.206 239 V CA 0.990 63.342 62.300 0.087 0.000 1.238 239 V CB -1.174 30.733 31.823 0.139 0.000 1.004 239 V HN 0.322 nan 8.190 nan 0.000 0.445 240 D N 0.815 121.173 120.400 -0.070 0.000 7.099 240 D HA -0.345 4.295 4.640 -0.000 0.000 0.196 240 D C 1.527 177.819 176.300 -0.014 0.000 2.145 240 D CA 2.467 56.433 54.000 -0.056 0.000 0.440 240 D CB -0.468 40.279 40.800 -0.089 0.000 0.334 240 D HN 0.647 nan 8.370 nan 0.000 1.089 241 N N -0.724 117.981 118.700 0.008 0.000 2.290 241 N HA 0.092 4.832 4.740 -0.000 0.000 0.179 241 N C 1.536 177.078 175.510 0.053 0.000 1.016 241 N CA 0.351 53.419 53.050 0.029 0.000 0.871 241 N CB 0.199 38.710 38.487 0.040 0.000 0.987 241 N HN 0.178 nan 8.380 nan 0.000 0.431 242 L N 0.127 121.396 121.223 0.077 0.000 2.460 242 L HA -0.065 4.275 4.340 -0.000 0.000 0.166 242 L C 1.474 178.388 176.870 0.073 0.000 1.296 242 L CA 1.232 56.136 54.840 0.106 0.000 2.800 242 L CB -0.804 41.351 42.059 0.159 0.000 2.761 242 L HN 0.386 nan 8.230 nan 0.000 0.936 243 T N -3.665 110.910 114.554 0.035 0.000 8.547 243 T HA -0.164 4.186 4.350 -0.000 0.000 0.354 243 T C 0.103 174.812 174.700 0.016 0.000 1.814 243 T CA 0.739 62.849 62.100 0.017 0.000 2.663 243 T CB -2.275 66.593 68.868 -0.001 0.000 2.776 243 T HN 1.285 nan 8.240 nan 0.000 1.256 244 G N -0.793 108.036 108.800 0.048 0.000 2.340 244 G HA2 0.569 4.529 3.960 -0.000 0.000 0.299 244 G HA3 0.569 4.529 3.960 -0.000 0.000 0.299 244 G C -0.484 174.493 174.900 0.128 0.000 1.291 244 G CA 0.158 45.294 45.100 0.060 0.000 0.841 244 G HN 1.170 nan 8.290 nan 0.000 0.500 245 T N -1.115 113.535 114.554 0.161 0.000 2.849 245 T HA 0.740 5.090 4.350 -0.000 0.000 0.276 245 T C 0.991 175.857 174.700 0.277 0.000 0.971 245 T CA 0.385 62.629 62.100 0.241 0.000 0.949 245 T CB 1.149 70.180 68.868 0.271 0.000 1.093 245 T HN 1.939 nan 8.240 nan 0.000 0.545 246 A N 0.517 123.501 122.820 0.273 0.000 2.507 246 A HA 0.442 4.762 4.320 -0.000 0.000 0.235 246 A C 0.296 178.042 177.584 0.271 0.000 1.070 246 A CA 0.136 52.317 52.037 0.239 0.000 0.768 246 A CB -0.638 18.472 19.000 0.184 0.000 1.011 246 A HN 1.327 nan 8.150 nan 0.000 0.502 247 Y N -2.620 117.667 120.300 -0.022 0.000 2.532 247 Y HA 0.298 4.848 4.550 -0.000 0.000 0.282 247 Y C 1.055 176.871 175.900 -0.139 0.000 1.013 247 Y CA -0.278 57.752 58.100 -0.117 0.000 1.159 247 Y CB -0.252 38.079 38.460 -0.216 0.000 1.393 247 Y HN 0.364 nan 8.280 nan 0.000 0.580 248 F N 1.872 121.563 119.950 -0.433 0.000 2.128 248 F HA 0.085 4.612 4.527 -0.000 0.000 0.295 248 F C 2.637 178.387 175.800 -0.082 0.000 1.100 248 F CA 1.784 59.639 58.000 -0.243 0.000 1.260 248 F CB -0.297 38.528 39.000 -0.292 0.000 1.009 248 F HN 0.227 nan 8.300 nan 0.000 0.476 249 A N -0.010 122.883 122.820 0.122 0.000 1.929 249 A HA -0.008 4.312 4.320 -0.000 0.000 0.216 249 A C -0.434 177.183 177.584 0.055 0.000 1.176 249 A CA 1.063 53.145 52.037 0.075 0.000 0.628 249 A CB -1.857 17.174 19.000 0.051 0.000 0.816 249 A HN 0.194 nan 8.150 nan 0.000 0.444 250 P HA -0.099 nan 4.420 nan 0.000 0.217 250 P C 1.723 179.042 177.300 0.032 0.000 1.150 250 P CA 1.820 64.940 63.100 0.034 0.000 0.832 250 P CB -0.052 31.675 31.700 0.046 0.000 0.787 251 A N 0.177 123.029 122.820 0.053 0.000 1.877 251 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 251 A C 2.338 179.956 177.584 0.057 0.000 1.186 251 A CA 2.133 54.205 52.037 0.059 0.000 0.620 251 A CB -1.633 17.420 19.000 0.088 0.000 0.822 251 A HN 0.185 nan 8.150 nan 0.000 0.443 252 A N -0.151 122.709 122.820 0.067 0.000 1.902 252 A HA 0.139 4.459 4.320 -0.000 0.000 0.217 252 A C 2.500 180.106 177.584 0.037 0.000 1.181 252 A CA 2.166 54.236 52.037 0.054 0.000 0.623 252 A CB -1.016 18.016 19.000 0.053 0.000 0.818 252 A HN 1.078 nan 8.150 nan 0.000 0.443 253 A N -0.117 122.719 122.820 0.027 0.000 1.902 253 A HA 0.144 4.463 4.320 -0.000 0.000 0.217 253 A C 2.507 180.102 177.584 0.018 0.000 1.181 253 A CA 2.114 54.160 52.037 0.016 0.000 0.623 253 A CB -1.027 17.973 19.000 -0.000 0.000 0.818 253 A HN 1.090 nan 8.150 nan 0.000 0.443 254 A N -0.597 122.231 122.820 0.012 0.000 1.933 254 A HA -0.018 4.302 4.320 -0.000 0.000 0.218 254 A C 2.209 179.815 177.584 0.037 0.000 1.175 254 A CA 1.829 53.871 52.037 0.009 0.000 0.628 254 A CB -0.877 18.119 19.000 -0.005 0.000 0.814 254 A HN 0.406 nan 8.150 nan 0.000 0.444 255 V N 0.347 120.286 119.914 0.042 0.000 2.427 255 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 255 V C 2.451 178.580 176.094 0.059 0.000 1.051 255 V CA 2.003 64.335 62.300 0.053 0.000 1.048 255 V CB -0.551 31.300 31.823 0.048 0.000 0.666 255 V HN 0.414 nan 8.190 nan 0.000 0.456 256 K N -0.290 120.140 120.400 0.050 0.000 2.097 256 K HA -0.053 4.266 4.320 -0.000 0.000 0.206 256 K C 2.053 178.698 176.600 0.075 0.000 1.049 256 K CA 1.491 57.809 56.287 0.051 0.000 0.933 256 K CB -0.482 32.040 32.500 0.038 0.000 0.717 256 K HN 0.439 nan 8.250 nan 0.000 0.442 257 M N 0.158 119.812 119.600 0.090 0.000 2.132 257 M HA -0.102 4.378 4.480 -0.000 0.000 0.263 257 M C 2.347 178.774 176.300 0.211 0.000 1.065 257 M CA 1.625 57.013 55.300 0.147 0.000 1.122 257 M CB -0.399 32.282 32.600 0.135 0.000 1.365 257 M HN 0.112 nan 8.290 nan 0.000 0.411 258 A N 0.272 123.198 122.820 0.177 0.000 1.933 258 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 258 A C 1.904 179.600 177.584 0.186 0.000 1.175 258 A CA 1.686 53.851 52.037 0.214 0.000 0.628 258 A CB -0.665 18.421 19.000 0.143 0.000 0.814 258 A HN 0.517 nan 8.150 nan 0.000 0.444 259 E N -0.231 120.040 120.200 0.119 0.000 2.085 259 E HA -0.146 4.203 4.350 -0.000 0.000 0.194 259 E C 2.331 178.968 176.600 0.063 0.000 0.994 259 E CA 1.007 57.453 56.400 0.078 0.000 0.801 259 E CB -0.309 29.421 29.700 0.051 0.000 0.743 259 E HN 0.624 nan 8.360 nan 0.000 0.453 260 A N 0.656 123.521 122.820 0.075 0.000 1.908 260 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 260 A C 2.029 179.619 177.584 0.010 0.000 1.181 260 A CA 1.576 53.639 52.037 0.043 0.000 0.627 260 A CB -0.731 18.307 19.000 0.063 0.000 0.818 260 A HN 0.417 nan 8.150 nan 0.000 0.445 261 Y N 0.249 120.488 120.300 -0.103 0.000 2.130 261 Y HA -0.065 4.485 4.550 -0.000 0.000 0.287 261 Y C 2.000 177.828 175.900 -0.120 0.000 1.124 261 Y CA 1.810 59.775 58.100 -0.224 0.000 1.118 261 Y CB -0.334 37.893 38.460 -0.387 0.000 0.994 261 Y HN 0.184 nan 8.280 nan 0.000 0.497 262 L N 0.154 121.378 121.223 0.002 0.000 2.131 262 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 262 L C 1.826 178.628 176.870 -0.113 0.000 1.092 262 L CA 1.643 56.444 54.840 -0.064 0.000 0.759 262 L CB -0.396 41.706 42.059 0.071 0.000 0.903 262 L HN 0.169 nan 8.230 nan 0.000 0.435 263 K N -0.734 119.618 120.400 -0.080 0.000 2.374 263 K HA 0.013 4.333 4.320 -0.000 0.000 0.196 263 K C -0.063 176.478 176.600 -0.098 0.000 1.023 263 K CA 0.046 56.289 56.287 -0.072 0.000 1.103 263 K CB 0.233 32.712 32.500 -0.034 0.000 0.848 263 K HN 0.011 nan 8.250 nan 0.000 0.528 264 D N 1.836 122.143 120.400 -0.154 0.000 2.697 264 D HA -0.171 4.469 4.640 -0.000 0.000 0.238 264 D C 0.225 176.471 176.300 -0.090 0.000 1.152 264 D CA 0.742 54.648 54.000 -0.157 0.000 0.666 264 D CB -0.730 39.977 40.800 -0.154 0.000 1.037 264 D HN 0.211 nan 8.370 nan 0.000 0.423 265 K N 0.631 120.992 120.400 -0.064 0.000 2.288 265 K HA -0.077 4.243 4.320 -0.000 0.000 0.201 265 K C 0.725 177.309 176.600 -0.026 0.000 1.048 265 K CA 0.652 56.918 56.287 -0.035 0.000 0.956 265 K CB 0.130 32.620 32.500 -0.016 0.000 0.746 265 K HN 0.152 nan 8.250 nan 0.000 0.461 266 K N -0.623 119.760 120.400 -0.029 0.000 3.096 266 K HA -0.176 4.144 4.320 -0.000 0.000 0.266 266 K C -0.454 176.146 176.600 -0.001 0.000 1.043 266 K CA 0.884 57.162 56.287 -0.015 0.000 0.758 266 K CB -2.730 29.762 32.500 -0.015 0.000 1.260 266 K HN 0.357 nan 8.250 nan 0.000 0.481 267 A N -0.011 122.812 122.820 0.005 0.000 2.371 267 A HA 0.483 4.803 4.320 -0.000 0.000 0.257 267 A C 0.516 178.115 177.584 0.026 0.000 1.089 267 A CA -0.486 51.561 52.037 0.016 0.000 0.794 267 A CB 0.843 19.856 19.000 0.023 0.000 1.029 267 A HN 0.121 nan 8.150 nan 0.000 0.488 268 V N 3.009 122.939 119.914 0.025 0.000 2.408 268 V HA 0.308 4.428 4.120 -0.000 0.000 0.267 268 V C -0.281 175.836 176.094 0.038 0.000 1.047 268 V CA -0.010 62.309 62.300 0.031 0.000 0.937 268 V CB 0.773 32.613 31.823 0.028 0.000 0.999 268 V HN 0.552 nan 8.190 nan 0.000 0.472 269 V N 8.414 128.357 119.914 0.048 0.000 2.409 269 V HA 0.377 4.496 4.120 -0.000 0.000 0.290 269 V C -2.418 173.707 176.094 0.052 0.000 1.017 269 V CA -1.911 60.422 62.300 0.054 0.000 0.841 269 V CB 2.155 34.024 31.823 0.076 0.000 1.003 269 V HN 0.682 nan 8.190 nan 0.000 0.426 270 P HA 0.382 nan 4.420 nan 0.000 0.276 270 P C -0.544 176.772 177.300 0.027 0.000 1.243 270 P CA 0.016 63.134 63.100 0.031 0.000 0.768 270 P CB 0.691 32.409 31.700 0.030 0.000 0.856 271 C N 0.136 119.455 119.300 0.031 0.000 3.320 271 C HA 0.628 5.088 4.460 -0.000 0.000 0.335 271 C C -0.081 174.939 174.990 0.050 0.000 1.430 271 C CA -0.906 58.130 59.018 0.030 0.000 1.271 271 C CB 1.268 29.043 27.740 0.058 0.000 1.609 271 C HN 0.445 nan 8.230 nan 0.000 0.457 272 S N 0.965 116.700 115.700 0.057 0.000 2.422 272 S HA 0.666 5.136 4.470 -0.000 0.000 0.283 272 S C 0.056 174.828 174.600 0.286 0.000 1.163 272 S CA 0.515 58.793 58.200 0.130 0.000 1.054 272 S CB -0.640 62.610 63.200 0.082 0.000 0.967 272 S HN 1.829 nan 8.310 nan 0.000 0.499 273 A N 4.345 127.338 122.820 0.290 0.000 2.479 273 A HA 0.715 5.035 4.320 -0.000 0.000 0.296 273 A C -1.020 176.568 177.584 0.007 0.000 1.121 273 A CA -0.817 51.408 52.037 0.314 0.000 0.743 273 A CB 0.756 19.869 19.000 0.188 0.000 1.323 273 A HN 0.819 nan 8.150 nan 0.000 0.415 274 F N 1.383 121.032 119.950 -0.502 0.000 2.462 274 F HA 0.396 4.923 4.527 -0.000 0.000 0.360 274 F C 0.223 175.865 175.800 -0.263 0.000 1.134 274 F CA -0.072 57.480 58.000 -0.748 0.000 1.148 274 F CB 0.260 38.762 39.000 -0.830 0.000 1.147 274 F HN 0.562 nan 8.300 nan 0.000 0.550 275 C N 6.216 125.182 119.300 -0.556 0.000 2.255 275 C HA 0.482 4.942 4.460 -0.000 0.000 0.326 275 C C 0.980 175.720 174.990 -0.417 0.000 1.258 275 C CA 0.267 59.118 59.018 -0.278 0.000 1.676 275 C CB -0.619 27.066 27.740 -0.092 0.000 2.314 275 C HN 0.990 nan 8.230 nan 0.000 0.509 276 S N 3.026 118.579 115.700 -0.246 0.000 2.649 276 S HA 0.231 4.701 4.470 -0.000 0.000 0.246 276 S C 0.355 174.851 174.600 -0.172 0.000 1.057 276 S CA -0.085 57.956 58.200 -0.265 0.000 1.051 276 S CB -0.049 62.986 63.200 -0.276 0.000 1.018 276 S HN 0.764 nan 8.310 nan 0.000 0.569 277 N N 1.767 120.341 118.700 -0.210 0.000 2.451 277 N HA 0.285 5.025 4.740 -0.000 0.000 0.271 277 N C -1.240 173.890 175.510 -0.634 0.000 1.410 277 N CA -0.136 52.674 53.050 -0.400 0.000 0.884 277 N CB 0.636 38.856 38.487 -0.445 0.000 1.332 277 N HN 0.537 nan 8.380 nan 0.000 0.498 278 H N -0.877 118.154 119.070 -0.064 0.000 2.985 278 H HA 0.152 4.708 4.556 -0.000 0.000 0.360 278 H C -0.090 175.228 175.328 -0.017 0.000 1.221 278 H CA -0.441 55.534 56.048 -0.121 0.000 1.121 278 H CB 1.148 30.847 29.762 -0.105 0.000 1.854 278 H HN 0.012 nan 8.280 nan 0.000 0.551 279 Y N 0.207 120.566 120.300 0.097 0.000 3.978 279 Y HA -0.260 4.290 4.550 -0.000 0.000 0.219 279 Y C 1.571 177.475 175.900 0.005 0.000 1.153 279 Y CA 1.324 59.447 58.100 0.038 0.000 1.718 279 Y CB -1.837 36.640 38.460 0.029 0.000 1.541 279 Y HN 1.179 nan 8.280 nan 0.000 0.640 280 G N -1.319 107.514 108.800 0.056 0.000 2.166 280 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.260 280 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.260 280 G C 0.117 175.025 174.900 0.015 0.000 0.986 280 G CA 0.410 45.525 45.100 0.024 0.000 0.683 280 G HN 1.358 nan 8.290 nan 0.000 0.527 281 V N -4.043 115.881 119.914 0.016 0.000 2.881 281 V HA 0.859 4.979 4.120 -0.000 0.000 0.316 281 V C 0.608 176.654 176.094 -0.080 0.000 1.070 281 V CA -0.922 61.362 62.300 -0.027 0.000 0.976 281 V CB 1.853 33.656 31.823 -0.033 0.000 1.038 281 V HN 0.076 nan 8.190 nan 0.000 0.446 282 K N 1.670 122.009 120.400 -0.102 0.000 2.726 282 K HA 0.616 4.936 4.320 -0.000 0.000 0.209 282 K C 0.287 176.768 176.600 -0.199 0.000 1.082 282 K CA 0.371 56.584 56.287 -0.124 0.000 1.081 282 K CB 0.672 33.133 32.500 -0.065 0.000 0.830 282 K HN 1.390 nan 8.250 nan 0.000 0.470 286 Y N 7.878 128.257 120.300 0.132 0.000 2.436 286 Y HA 0.517 5.067 4.550 -0.000 0.000 0.343 286 Y C 0.569 176.498 175.900 0.049 0.000 1.008 286 Y CA 0.293 58.479 58.100 0.143 0.000 1.241 286 Y CB 0.900 39.480 38.460 0.201 0.000 1.153 286 Y HN 0.490 nan 8.280 nan 0.000 0.521 287 M N 1.324 121.009 119.600 0.141 0.000 2.644 287 M HA 0.704 5.184 4.480 -0.000 0.000 0.273 287 M C -0.512 175.801 176.300 0.021 0.000 1.253 287 M CA -1.127 54.211 55.300 0.062 0.000 0.852 287 M CB 1.474 34.070 32.600 -0.007 0.000 1.708 287 M HN 0.569 nan 8.290 nan 0.000 0.471 288 G N 1.593 110.386 108.800 -0.011 0.000 2.299 288 G HA2 0.492 4.451 3.960 -0.000 0.000 0.256 288 G HA3 0.492 4.451 3.960 -0.000 0.000 0.256 288 G C -0.365 174.464 174.900 -0.117 0.000 1.259 288 G CA 0.051 45.130 45.100 -0.035 0.000 0.943 288 G HN 1.255 nan 8.290 nan 0.000 0.479 289 V N 0.401 120.260 119.914 -0.092 0.000 3.188 289 V HA 0.756 4.876 4.120 -0.000 0.000 0.305 289 V C -2.949 173.125 176.094 -0.033 0.000 1.232 289 V CA -2.919 59.293 62.300 -0.148 0.000 1.043 289 V CB 2.269 34.013 31.823 -0.132 0.000 1.068 289 V HN 0.443 nan 8.190 nan 0.000 0.439 290 P HA 0.381 nan 4.420 nan 0.000 0.281 290 P C -0.196 177.125 177.300 0.034 0.000 1.286 290 P CA 0.354 63.477 63.100 0.038 0.000 0.772 290 P CB 0.537 32.275 31.700 0.064 0.000 0.862 291 T N 1.156 115.734 114.554 0.041 0.000 2.949 291 T HA 0.620 4.970 4.350 -0.000 0.000 0.287 291 T C -0.071 174.656 174.700 0.045 0.000 1.034 291 T CA -0.849 61.278 62.100 0.044 0.000 1.018 291 T CB 0.826 69.743 68.868 0.082 0.000 1.135 291 T HN -0.018 nan 8.240 nan 0.000 0.532 292 I N 1.635 122.231 120.570 0.042 0.000 2.339 292 I HA 0.449 4.619 4.170 -0.000 0.000 0.290 292 I C -0.234 175.911 176.117 0.046 0.000 0.994 292 I CA -1.382 59.939 61.300 0.035 0.000 1.191 292 I CB 0.956 38.970 38.000 0.023 0.000 1.343 292 I HN 0.698 nan 8.210 nan 0.000 0.458 293 I N 5.176 125.771 120.570 0.041 0.000 2.404 293 I HA 0.697 4.867 4.170 -0.000 0.000 0.293 293 I C 0.561 176.663 176.117 -0.024 0.000 0.992 293 I CA -0.167 61.149 61.300 0.028 0.000 1.149 293 I CB 2.163 40.205 38.000 0.070 0.000 1.315 293 I HN 0.695 nan 8.210 nan 0.000 0.446 294 G N 4.106 112.864 108.800 -0.070 0.000 2.911 294 G HA2 0.245 4.205 3.960 -0.000 0.000 0.299 294 G HA3 0.245 4.205 3.960 -0.000 0.000 0.299 294 G C 0.187 174.929 174.900 -0.264 0.000 1.283 294 G CA -0.523 44.499 45.100 -0.130 0.000 0.805 294 G HN 0.638 nan 8.290 nan 0.000 0.548 295 K N -0.608 119.587 120.400 -0.341 0.000 2.360 295 K HA 0.011 4.331 4.320 -0.000 0.000 0.201 295 K C 0.550 176.952 176.600 -0.330 0.000 1.046 295 K CA 1.184 57.124 56.287 -0.578 0.000 0.945 295 K CB 0.020 32.292 32.500 -0.380 0.000 0.750 295 K HN 0.213 nan 8.250 nan 0.000 0.464 296 N N 1.003 119.640 118.700 -0.106 0.000 2.235 296 N HA 0.091 4.831 4.740 -0.000 0.000 0.209 296 N C 0.647 176.221 175.510 0.108 0.000 1.122 296 N CA 0.798 53.871 53.050 0.039 0.000 0.845 296 N CB 1.118 39.622 38.487 0.029 0.000 1.004 296 N HN 0.510 nan 8.380 nan 0.000 0.499 297 G N 0.405 109.239 108.800 0.058 0.000 2.496 297 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.243 297 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.243 297 G C -0.529 174.388 174.900 0.027 0.000 1.176 297 G CA -0.353 44.671 45.100 -0.126 0.000 0.940 297 G HN 0.046 nan 8.290 nan 0.000 0.573 298 V N 2.709 122.756 119.914 0.223 0.000 2.415 298 V HA 0.377 4.496 4.120 -0.000 0.000 0.267 298 V C 0.804 176.978 176.094 0.133 0.000 1.042 298 V CA 0.646 63.065 62.300 0.198 0.000 1.000 298 V CB 0.550 32.525 31.823 0.255 0.000 1.015 298 V HN 0.603 nan 8.190 nan 0.000 0.478 302 I N 1.530 122.040 120.570 -0.101 0.000 2.533 302 I HA 0.370 4.540 4.170 -0.000 0.000 0.290 302 I C -0.418 175.536 176.117 -0.271 0.000 1.056 302 I CA -0.756 60.419 61.300 -0.208 0.000 1.057 302 I CB 1.802 39.581 38.000 -0.368 0.000 1.240 302 I HN 0.214 nan 8.210 nan 0.000 0.423 303 L N 4.834 125.997 121.223 -0.101 0.000 2.357 303 L HA 0.430 4.770 4.340 -0.000 0.000 0.273 303 L C -0.035 176.821 176.870 -0.022 0.000 1.080 303 L CA -0.488 54.322 54.840 -0.050 0.000 0.803 303 L CB 1.330 43.398 42.059 0.015 0.000 1.174 303 L HN 0.573 nan 8.230 nan 0.000 0.443 304 E N 2.565 122.719 120.200 -0.077 0.000 2.073 304 E HA 0.374 4.724 4.350 -0.000 0.000 0.269 304 E C -0.768 175.807 176.600 -0.043 0.000 0.917 304 E CA -0.477 55.804 56.400 -0.198 0.000 0.757 304 E CB 0.916 30.452 29.700 -0.273 0.000 1.111 304 E HN 0.400 nan 8.360 nan 0.000 0.410 305 L N 2.677 123.972 121.223 0.120 0.000 2.476 305 L HA 0.134 4.474 4.340 -0.000 0.000 0.264 305 L C 0.420 177.339 176.870 0.081 0.000 1.224 305 L CA -0.025 54.898 54.840 0.139 0.000 0.821 305 L CB 0.396 42.591 42.059 0.225 0.000 1.101 305 L HN 0.591 nan 8.230 nan 0.000 0.488 306 D N 2.137 122.580 120.400 0.071 0.000 2.456 306 D HA 0.339 4.979 4.640 -0.000 0.000 0.219 306 D C -0.652 175.692 176.300 0.073 0.000 1.126 306 D CA -0.145 53.885 54.000 0.050 0.000 0.890 306 D CB 0.236 41.059 40.800 0.038 0.000 1.025 306 D HN 0.202 nan 8.370 nan 0.000 0.511 307 L N 2.511 123.783 121.223 0.082 0.000 2.357 307 L HA 0.389 4.729 4.340 -0.000 0.000 0.273 307 L C 1.358 178.267 176.870 0.065 0.000 1.080 307 L CA -0.862 54.032 54.840 0.091 0.000 0.803 307 L CB 1.487 43.618 42.059 0.120 0.000 1.174 307 L HN 0.352 nan 8.230 nan 0.000 0.443 308 T N -1.096 113.495 114.554 0.062 0.000 2.766 308 T HA 0.186 4.536 4.350 -0.000 0.000 0.295 308 T C -1.950 172.777 174.700 0.045 0.000 1.024 308 T CA -1.427 60.702 62.100 0.049 0.000 1.018 308 T CB 1.021 69.918 68.868 0.049 0.000 1.002 308 T HN 0.338 nan 8.240 nan 0.000 0.532 309 P HA -0.042 nan 4.420 nan 0.000 0.216 309 P C 1.752 179.071 177.300 0.033 0.000 1.153 309 P CA 0.298 63.417 63.100 0.032 0.000 0.848 309 P CB -0.091 31.624 31.700 0.025 0.000 0.787 310 L N 0.525 121.767 121.223 0.032 0.000 2.012 310 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 310 L C 1.965 178.855 176.870 0.034 0.000 1.073 310 L CA 1.999 56.857 54.840 0.030 0.000 0.748 310 L CB -1.482 40.596 42.059 0.031 0.000 0.891 310 L HN -0.060 nan 8.230 nan 0.000 0.431 311 E N -0.856 119.370 120.200 0.043 0.000 2.110 311 E HA -0.269 4.081 4.350 -0.000 0.000 0.193 311 E C 2.155 178.784 176.600 0.049 0.000 0.988 311 E CA 1.491 57.918 56.400 0.046 0.000 0.804 311 E CB -0.173 29.565 29.700 0.062 0.000 0.745 311 E HN 0.670 nan 8.360 nan 0.000 0.458 312 Q N 0.486 120.319 119.800 0.056 0.000 2.170 312 Q HA -0.177 4.163 4.340 -0.000 0.000 0.203 312 Q C 2.092 178.118 176.000 0.044 0.000 0.976 312 Q CA 1.134 56.974 55.803 0.061 0.000 0.858 312 Q CB -0.072 28.700 28.738 0.057 0.000 0.907 312 Q HN 0.106 nan 8.270 nan 0.000 0.433 313 K N 0.985 121.404 120.400 0.033 0.000 2.076 313 K HA -0.081 4.238 4.320 -0.000 0.000 0.204 313 K C 1.931 178.543 176.600 0.019 0.000 1.051 313 K CA 0.578 56.880 56.287 0.024 0.000 0.949 313 K CB 0.059 32.572 32.500 0.021 0.000 0.726 313 K HN 0.124 nan 8.250 nan 0.000 0.443 314 L N 1.092 122.326 121.223 0.017 0.000 2.083 314 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 314 L C 2.462 179.334 176.870 0.004 0.000 1.083 314 L CA 0.461 55.306 54.840 0.008 0.000 0.752 314 L CB -0.450 41.611 42.059 0.004 0.000 0.899 314 L HN 0.242 nan 8.230 nan 0.000 0.433 315 L N 0.286 121.516 121.223 0.010 0.000 2.093 315 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 315 L C 2.363 179.237 176.870 0.006 0.000 1.085 315 L CA 1.991 56.831 54.840 0.001 0.000 0.755 315 L CB -1.091 40.977 42.059 0.014 0.000 0.904 315 L HN 0.126 nan 8.230 nan 0.000 0.435 316 G N -1.003 107.808 108.800 0.018 0.000 2.440 316 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.218 316 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.218 316 G C 1.439 176.345 174.900 0.009 0.000 1.154 316 G CA 0.893 46.003 45.100 0.017 0.000 0.767 316 G HN 0.545 nan 8.290 nan 0.000 0.552 317 E N 0.118 120.323 120.200 0.007 0.000 2.150 317 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 317 E C 2.666 179.266 176.600 -0.001 0.000 0.985 317 E CA 0.935 57.337 56.400 0.004 0.000 0.814 317 E CB -0.111 29.591 29.700 0.003 0.000 0.752 317 E HN 0.413 nan 8.360 nan 0.000 0.466 318 S N 0.620 116.317 115.700 -0.006 0.000 2.355 318 S HA -0.125 4.345 4.470 -0.000 0.000 0.222 318 S C 1.993 176.589 174.600 -0.007 0.000 1.031 318 S CA 0.759 58.952 58.200 -0.012 0.000 0.993 318 S CB -0.149 63.038 63.200 -0.022 0.000 0.859 318 S HN 0.169 nan 8.310 nan 0.000 0.453 319 I N 2.158 122.725 120.570 -0.004 0.000 2.208 319 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 319 I C 2.162 178.284 176.117 0.008 0.000 1.097 319 I CA 1.115 62.416 61.300 0.002 0.000 1.363 319 I CB -0.439 37.564 38.000 0.004 0.000 1.051 319 I HN 0.323 nan 8.210 nan 0.000 0.413 320 N N 0.491 119.195 118.700 0.007 0.000 2.120 320 N HA -0.224 4.515 4.740 -0.000 0.000 0.188 320 N C 1.752 177.267 175.510 0.008 0.000 1.024 320 N CA 1.204 54.259 53.050 0.009 0.000 0.852 320 N CB -0.343 38.149 38.487 0.009 0.000 1.003 320 N HN 0.451 nan 8.380 nan 0.000 0.424 321 E N 0.720 120.921 120.200 0.002 0.000 2.058 321 E HA -0.127 4.222 4.350 -0.000 0.000 0.194 321 E C 1.801 178.399 176.600 -0.002 0.000 0.997 321 E CA 0.984 57.382 56.400 -0.004 0.000 0.801 321 E CB 0.138 29.831 29.700 -0.011 0.000 0.746 321 E HN 0.002 nan 8.360 nan 0.000 0.450 322 V N 1.920 121.836 119.914 0.004 0.000 2.287 322 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 322 V C 2.096 178.205 176.094 0.025 0.000 1.053 322 V CA 1.968 64.276 62.300 0.015 0.000 1.027 322 V CB -0.644 31.196 31.823 0.027 0.000 0.646 322 V HN 0.343 nan 8.190 nan 0.000 0.447 323 N N -0.048 118.669 118.700 0.028 0.000 2.149 323 N HA -0.146 4.594 4.740 -0.000 0.000 0.188 323 N C 1.891 177.418 175.510 0.028 0.000 1.019 323 N CA 1.950 55.021 53.050 0.035 0.000 0.857 323 N CB -0.535 37.971 38.487 0.031 0.000 0.997 323 N HN 0.475 nan 8.380 nan 0.000 0.426 324 T N 1.533 116.097 114.554 0.018 0.000 2.708 324 T HA 0.015 4.365 4.350 -0.000 0.000 0.266 324 T C 2.112 176.817 174.700 0.008 0.000 1.037 324 T CA 0.686 62.795 62.100 0.014 0.000 1.146 324 T CB -0.114 68.758 68.868 0.007 0.000 0.865 324 T HN 0.170 nan 8.240 nan 0.000 0.435 325 I N 0.912 121.478 120.570 -0.006 0.000 2.394 325 I HA -0.122 4.048 4.170 -0.000 0.000 0.251 325 I C 2.696 178.804 176.117 -0.014 0.000 1.136 325 I CA 0.752 62.034 61.300 -0.030 0.000 1.425 325 I CB -0.266 37.701 38.000 -0.055 0.000 1.079 325 I HN 0.218 nan 8.210 nan 0.000 0.425 326 S N 0.787 116.495 115.700 0.014 0.000 2.383 326 S HA -0.178 4.292 4.470 -0.000 0.000 0.227 326 S C 2.027 176.657 174.600 0.050 0.000 1.026 326 S CA 1.376 59.599 58.200 0.039 0.000 0.981 326 S CB -0.065 63.172 63.200 0.063 0.000 0.818 326 S HN 0.350 nan 8.310 nan 0.000 0.472 327 K N 0.376 120.803 120.400 0.046 0.000 2.103 327 K HA 0.032 4.351 4.320 -0.000 0.000 0.204 327 K C 2.035 178.675 176.600 0.067 0.000 1.052 327 K CA 1.193 57.513 56.287 0.054 0.000 0.945 327 K CB -0.329 32.198 32.500 0.045 0.000 0.722 327 K HN 0.227 nan 8.250 nan 0.000 0.443 328 V N 1.889 121.841 119.914 0.064 0.000 2.282 328 V HA -0.262 3.858 4.120 -0.000 0.000 0.249 328 V C 2.203 178.410 176.094 0.188 0.000 1.057 328 V CA 1.589 63.954 62.300 0.109 0.000 1.032 328 V CB -0.413 31.444 31.823 0.056 0.000 0.645 328 V HN 0.263 nan 8.190 nan 0.000 0.447 329 L N 0.353 121.648 121.223 0.120 0.000 2.046 329 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 329 L C 2.080 179.027 176.870 0.128 0.000 1.077 329 L CA 2.016 56.944 54.840 0.147 0.000 0.747 329 L CB -1.013 41.060 42.059 0.023 0.000 0.896 329 L HN 0.301 nan 8.230 nan 0.000 0.432 330 D N -0.046 120.412 120.400 0.095 0.000 2.221 330 D HA -0.146 4.493 4.640 -0.000 0.000 0.204 330 D C 0.779 177.120 176.300 0.068 0.000 0.982 330 D CA 1.025 55.073 54.000 0.080 0.000 0.857 330 D CB -0.161 40.681 40.800 0.070 0.000 0.934 330 D HN 0.456 nan 8.370 nan 0.000 0.475 331 N N 0.123 118.871 118.700 0.080 0.000 2.389 331 N HA 0.236 4.976 4.740 -0.000 0.000 0.260 331 N C -0.302 175.222 175.510 0.022 0.000 1.191 331 N CA -0.124 52.955 53.050 0.048 0.000 0.885 331 N CB 0.855 39.371 38.487 0.048 0.000 1.162 331 N HN -0.012 nan 8.380 nan 0.000 0.512 332 A N 1.791 124.626 122.820 0.025 0.000 2.366 332 A HA 0.439 4.759 4.320 -0.000 0.000 0.249 332 A C -1.121 176.315 177.584 -0.248 0.000 1.084 332 A CA -0.715 51.205 52.037 -0.194 0.000 0.794 332 A CB -0.213 18.725 19.000 -0.104 0.000 1.034 332 A HN 0.126 nan 8.150 nan 0.000 0.491 333 P HA 0.000 nan 4.420 nan 0.000 0.216 333 P CA 0.000 62.945 63.100 -0.258 0.000 0.800 333 P CB 0.000 31.510 31.700 -0.317 0.000 0.726