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 2wbe_1_B DATA FIRST_RESID 2 DATA SEQUENCE REIVHIQAGQ CGNQIGAKFW EVISDEHGID PTGSYHGDSD LQLXXERINV DATA SEQUENCE YYNEAAGNKY VPRAILVDLE PGTMDSVRSG PFGQIFRPDN FVFGQSGAGN DATA SEQUENCE NWAKGHYTEG AELVDSVLDV VRKESESCDC LQGFQLTHSL GGGTGSGMGT DATA SEQUENCE LLISKIREEY PDRIMNTFSV VPSPKVSDTV VEPYNATLSV HQLVENTDET DATA SEQUENCE YCIDNEALYD ICFRTLKLTT PTYGDLNHLV SATMSGVTTC LRFPGQLNAD DATA SEQUENCE LRKLAVNMVP FPRLHFFMPG FAPLTSRGSQ QYRALTVPEL TQQMFDAKNM DATA SEQUENCE MAACDPRHGR YLTVAAVFRG RMSMKEVDEQ MLNVQNKNSS YFVEWIPNNV DATA SEQUENCE KTAVCDIPPX XXXXXXXRGL KMSATFIGNS TAIQELFKRI SEQFTAMFRR DATA SEQUENCE KAFLHWYTGE GMDEMEFTEA ESNMNDLVSE YQQYQD 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.215 176.300 -0.142 0.000 0.893 2 R CA 0.000 56.036 56.100 -0.107 0.000 0.921 2 R CB 0.000 30.237 30.300 -0.104 0.000 0.687 3 E N 0.208 120.304 120.200 -0.173 0.000 2.447 3 E HA 0.634 4.925 4.350 -0.098 0.000 0.279 3 E C -1.232 175.214 176.600 -0.256 0.000 1.053 3 E CA -0.808 55.467 56.400 -0.209 0.000 0.840 3 E CB 2.737 32.335 29.700 -0.169 0.000 1.409 3 E HN 0.311 nan 8.360 nan 0.000 0.461 4 I N 0.434 120.852 120.570 -0.254 0.000 2.984 4 I HA 0.337 4.449 4.170 -0.098 0.000 0.303 4 I C -1.391 174.689 176.117 -0.061 0.000 1.381 4 I CA -1.164 60.002 61.300 -0.224 0.000 0.988 4 I CB 2.478 40.370 38.000 -0.180 0.000 1.307 4 I HN 0.335 nan 8.210 nan 0.000 0.460 5 V N 0.111 120.028 119.914 0.006 0.000 2.445 5 V HA 0.435 4.497 4.120 -0.098 0.000 0.283 5 V C -0.139 176.169 176.094 0.357 0.000 1.014 5 V CA -0.501 61.918 62.300 0.199 0.000 0.852 5 V CB 1.072 32.972 31.823 0.129 0.000 1.021 5 V HN 0.881 nan 8.190 nan 0.000 0.435 6 H N 5.307 124.605 119.070 0.381 0.000 2.998 6 H HA 0.368 4.861 4.556 -0.104 0.000 0.353 6 H C -1.066 174.441 175.328 0.298 0.000 1.099 6 H CA 0.721 56.989 56.048 0.366 0.000 1.393 6 H CB 1.004 31.126 29.762 0.600 0.000 1.343 6 H HN 0.739 nan 8.280 nan 0.000 0.609 7 I N 4.274 124.552 120.570 -0.487 0.000 2.531 7 I HA 0.017 4.128 4.170 -0.098 0.000 0.283 7 I C -0.469 175.364 176.117 -0.474 0.000 1.083 7 I CA -0.368 60.723 61.300 -0.349 0.000 1.071 7 I CB 1.806 39.726 38.000 -0.134 0.000 1.210 7 I HN 0.564 nan 8.210 nan 0.000 0.450 8 Q N 5.658 125.286 119.800 -0.288 0.000 3.027 8 Q HA 0.440 4.721 4.340 -0.098 0.000 0.260 8 Q C 0.260 176.265 176.000 0.008 0.000 1.379 8 Q CA -0.406 55.373 55.803 -0.040 0.000 1.038 8 Q CB 0.826 29.661 28.738 0.160 0.000 1.578 8 Q HN 0.671 nan 8.270 nan 0.000 0.571 9 A N 1.422 124.236 122.820 -0.009 0.000 2.450 9 A HA 0.580 4.842 4.320 -0.098 0.000 0.255 9 A C 0.972 178.599 177.584 0.071 0.000 1.096 9 A CA 0.685 52.726 52.037 0.007 0.000 0.778 9 A CB -0.022 18.944 19.000 -0.057 0.000 1.031 9 A HN 0.765 nan 8.150 nan 0.000 0.494 10 G N 0.952 109.781 108.800 0.049 0.000 2.741 10 G HA2 -0.229 3.672 3.960 -0.098 0.000 0.222 10 G HA3 -0.229 3.672 3.960 -0.098 0.000 0.222 10 G C 0.637 175.566 174.900 0.049 0.000 1.364 10 G CA 0.539 45.672 45.100 0.055 0.000 0.866 10 G HN 1.100 nan 8.290 nan 0.000 0.555 11 Q N -1.186 118.634 119.800 0.033 0.000 2.008 11 Q HA -0.075 4.206 4.340 -0.098 0.000 0.196 11 Q C 2.924 178.932 176.000 0.013 0.000 0.973 11 Q CA 2.346 58.157 55.803 0.014 0.000 0.826 11 Q CB -0.473 28.259 28.738 -0.010 0.000 0.894 11 Q HN 1.125 nan 8.270 nan 0.000 0.439 12 C N 0.569 119.869 119.300 0.000 0.000 2.359 12 C HA -0.164 4.237 4.460 -0.098 0.000 0.279 12 C C 2.784 177.803 174.990 0.047 0.000 1.191 12 C CA 1.986 60.996 59.018 -0.014 0.000 1.764 12 C CB -1.652 26.082 27.740 -0.009 0.000 2.026 12 C HN 0.802 nan 8.230 nan 0.000 0.442 13 G N -0.329 108.529 108.800 0.097 0.000 2.562 13 G HA2 -0.366 3.535 3.960 -0.098 0.000 0.223 13 G HA3 -0.366 3.535 3.960 -0.098 0.000 0.223 13 G C 1.539 176.530 174.900 0.152 0.000 1.102 13 G CA 1.448 46.636 45.100 0.148 0.000 0.742 13 G HN 0.864 nan 8.290 nan 0.000 0.587 14 N N -0.910 117.859 118.700 0.115 0.000 2.132 14 N HA -0.086 4.595 4.740 -0.098 0.000 0.187 14 N C 2.311 177.897 175.510 0.128 0.000 1.038 14 N CA 0.525 53.650 53.050 0.126 0.000 0.846 14 N CB -0.084 38.446 38.487 0.072 0.000 1.012 14 N HN 0.190 nan 8.380 nan 0.000 0.429 15 Q N 0.768 120.609 119.800 0.067 0.000 2.118 15 Q HA -0.223 4.058 4.340 -0.098 0.000 0.211 15 Q C 2.199 178.253 176.000 0.091 0.000 0.998 15 Q CA 1.406 57.239 55.803 0.050 0.000 0.872 15 Q CB -0.391 28.331 28.738 -0.027 0.000 0.925 15 Q HN 0.580 nan 8.270 nan 0.000 0.414 16 I N 0.136 120.762 120.570 0.092 0.000 2.286 16 I HA -0.199 3.913 4.170 -0.098 0.000 0.248 16 I C 2.383 178.598 176.117 0.164 0.000 1.115 16 I CA 0.976 62.334 61.300 0.096 0.000 1.392 16 I CB -0.722 37.318 38.000 0.066 0.000 1.065 16 I HN 0.250 nan 8.210 nan 0.000 0.418 17 G N 0.889 109.862 108.800 0.288 0.000 2.476 17 G HA2 -0.332 3.569 3.960 -0.098 0.000 0.218 17 G HA3 -0.332 3.569 3.960 -0.098 0.000 0.218 17 G C 1.866 177.085 174.900 0.532 0.000 1.164 17 G CA 0.963 46.388 45.100 0.541 0.000 0.768 17 G HN 0.502 nan 8.290 nan 0.000 0.560 18 A N 0.472 123.504 122.820 0.354 0.000 1.978 18 A HA -0.061 4.201 4.320 -0.098 0.000 0.220 18 A C 2.373 180.031 177.584 0.125 0.000 1.170 18 A CA 2.173 54.374 52.037 0.274 0.000 0.636 18 A CB -0.201 18.912 19.000 0.188 0.000 0.810 18 A HN 0.313 nan 8.150 nan 0.000 0.448 19 K N -1.188 119.258 120.400 0.078 0.000 2.137 19 K HA 0.070 4.331 4.320 -0.098 0.000 0.202 19 K C 1.686 178.202 176.600 -0.139 0.000 1.052 19 K CA 1.004 57.267 56.287 -0.040 0.000 0.961 19 K CB -0.834 31.667 32.500 0.001 0.000 0.741 19 K HN 0.608 nan 8.250 nan 0.000 0.452 20 F N -0.234 119.537 119.950 -0.299 0.000 2.234 20 F HA -0.155 4.310 4.527 -0.103 0.000 0.299 20 F C 1.412 176.809 175.800 -0.672 0.000 1.087 20 F CA 1.187 58.844 58.000 -0.571 0.000 1.340 20 F CB 0.016 38.527 39.000 -0.815 0.000 1.031 20 F HN -0.037 nan 8.300 nan 0.000 0.500 21 W N 0.766 121.738 121.300 -0.547 0.000 2.640 21 W HA 0.100 4.698 4.660 -0.102 0.000 0.268 21 W C 2.306 178.420 176.519 -0.674 0.000 1.263 21 W CA 0.403 57.334 57.345 -0.690 0.000 1.344 21 W CB -0.339 28.861 29.460 -0.432 0.000 1.093 21 W HN -0.018 nan 8.180 nan 0.000 0.603 22 E N 0.451 120.369 120.200 -0.470 0.000 2.023 22 E HA -0.229 4.062 4.350 -0.098 0.000 0.196 22 E C 1.927 178.145 176.600 -0.637 0.000 1.003 22 E CA 2.090 57.961 56.400 -0.881 0.000 0.809 22 E CB -0.349 29.051 29.700 -0.500 0.000 0.755 22 E HN -0.016 nan 8.360 nan 0.000 0.449 23 V N 1.584 121.214 119.914 -0.473 0.000 2.244 23 V HA -0.317 3.745 4.120 -0.098 0.000 0.235 23 V C 2.326 178.229 176.094 -0.318 0.000 1.026 23 V CA 1.854 63.925 62.300 -0.381 0.000 0.990 23 V CB -0.654 30.926 31.823 -0.406 0.000 0.640 23 V HN 0.401 nan 8.190 nan 0.000 0.463 24 I N 0.785 121.086 120.570 -0.447 0.000 2.237 24 I HA -0.454 3.657 4.170 -0.098 0.000 0.245 24 I C 2.678 178.778 176.117 -0.028 0.000 1.013 24 I CA 2.530 63.614 61.300 -0.359 0.000 1.298 24 I CB -0.323 37.109 38.000 -0.948 0.000 0.995 24 I HN 0.719 nan 8.210 nan 0.000 0.422 25 S N 0.081 115.763 115.700 -0.030 0.000 2.351 25 S HA -0.310 4.101 4.470 -0.098 0.000 0.220 25 S C 1.851 176.552 174.600 0.168 0.000 1.035 25 S CA 1.578 59.883 58.200 0.175 0.000 1.031 25 S CB -0.801 62.505 63.200 0.176 0.000 0.928 25 S HN 0.673 nan 8.310 nan 0.000 0.433 26 D N 1.704 122.151 120.400 0.078 0.000 2.182 26 D HA -0.229 4.352 4.640 -0.098 0.000 0.201 26 D C 1.604 177.945 176.300 0.069 0.000 0.986 26 D CA 1.397 55.446 54.000 0.081 0.000 0.847 26 D CB -0.429 40.397 40.800 0.043 0.000 0.942 26 D HN 0.743 nan 8.370 nan 0.000 0.467 27 E N -1.113 119.110 120.200 0.038 0.000 2.365 27 E HA -0.093 4.198 4.350 -0.098 0.000 0.188 27 E C 0.079 176.625 176.600 -0.090 0.000 1.102 27 E CA 0.106 56.500 56.400 -0.009 0.000 0.927 27 E CB 0.018 29.689 29.700 -0.049 0.000 1.073 27 E HN 0.344 nan 8.360 nan 0.000 0.467 28 H N -1.736 117.437 119.070 0.172 0.000 3.514 28 H HA 0.112 4.608 4.556 -0.100 0.000 0.268 28 H C 0.590 176.092 175.328 0.289 0.000 1.134 28 H CA 0.427 56.621 56.048 0.243 0.000 1.071 28 H CB 0.806 30.649 29.762 0.135 0.000 2.519 28 H HN 0.285 nan 8.280 nan 0.000 0.792 29 G N 2.072 111.021 108.800 0.249 0.000 2.422 29 G HA2 -0.293 3.609 3.960 -0.098 0.000 0.301 29 G HA3 -0.293 3.609 3.960 -0.098 0.000 0.301 29 G C 0.177 175.162 174.900 0.141 0.000 0.981 29 G CA 0.629 45.792 45.100 0.105 0.000 0.994 29 G HN 0.404 nan 8.290 nan 0.000 0.514 30 I N 1.135 121.811 120.570 0.177 0.000 2.330 30 I HA 0.205 4.317 4.170 -0.098 0.000 0.286 30 I C -0.023 176.176 176.117 0.136 0.000 1.025 30 I CA -0.799 60.588 61.300 0.145 0.000 1.197 30 I CB 0.757 38.838 38.000 0.136 0.000 1.358 30 I HN 0.052 nan 8.210 nan 0.000 0.467 31 D N 7.787 128.177 120.400 -0.016 0.000 2.357 31 D HA 0.118 4.700 4.640 -0.098 0.000 0.242 31 D C -1.443 174.807 176.300 -0.083 0.000 1.153 31 D CA -1.090 52.844 54.000 -0.111 0.000 0.918 31 D CB 0.768 41.384 40.800 -0.307 0.000 1.181 31 D HN 0.175 nan 8.370 nan 0.000 0.435 32 P HA -0.251 nan 4.420 nan 0.000 0.225 32 P C 0.991 178.265 177.300 -0.043 0.000 0.810 32 P CA 2.301 65.282 63.100 -0.198 0.000 1.060 32 P CB -0.006 31.532 31.700 -0.270 0.000 0.728 33 T N -2.266 112.253 114.554 -0.058 0.000 3.001 33 T HA 0.267 4.559 4.350 -0.098 0.000 0.251 33 T C 1.036 175.713 174.700 -0.038 0.000 1.040 33 T CA 0.382 62.466 62.100 -0.027 0.000 0.985 33 T CB -0.358 68.496 68.868 -0.022 0.000 1.011 33 T HN 0.286 nan 8.240 nan 0.000 0.509 34 G N 2.026 110.789 108.800 -0.061 0.000 2.597 34 G HA2 0.273 4.174 3.960 -0.098 0.000 0.283 34 G HA3 0.273 4.174 3.960 -0.098 0.000 0.283 34 G C 0.685 175.559 174.900 -0.044 0.000 1.319 34 G CA 0.237 45.305 45.100 -0.054 0.000 1.054 34 G HN 0.475 nan 8.290 nan 0.000 0.583 35 S N -1.673 114.028 115.700 0.001 0.000 3.617 35 S HA 0.399 4.810 4.470 -0.098 0.000 0.220 35 S C -0.367 174.310 174.600 0.129 0.000 1.040 35 S CA -0.509 57.656 58.200 -0.058 0.000 1.454 35 S CB 0.434 63.551 63.200 -0.138 0.000 1.045 35 S HN 0.678 nan 8.310 nan 0.000 0.658 36 Y N 1.719 122.036 120.300 0.028 0.000 2.594 36 Y HA 0.431 4.923 4.550 -0.095 0.000 0.342 36 Y C 0.513 176.514 175.900 0.168 0.000 1.010 36 Y CA -0.676 57.501 58.100 0.129 0.000 1.270 36 Y CB -0.182 38.374 38.460 0.159 0.000 1.125 36 Y HN 0.662 nan 8.280 nan 0.000 0.513 37 H N 3.008 121.882 119.070 -0.327 0.000 2.548 37 H HA 0.207 4.704 4.556 -0.099 0.000 0.265 37 H C 1.376 176.392 175.328 -0.522 0.000 0.969 37 H CA 0.222 56.082 56.048 -0.313 0.000 1.155 37 H CB -0.082 29.584 29.762 -0.159 0.000 1.394 37 H HN 0.839 nan 8.280 nan 0.000 0.570 38 G N 1.787 110.023 108.800 -0.940 0.000 2.889 38 G HA2 -0.257 3.645 3.960 -0.098 0.000 0.299 38 G HA3 -0.257 3.645 3.960 -0.098 0.000 0.299 38 G C 0.565 175.245 174.900 -0.366 0.000 0.318 38 G CA 0.542 45.100 45.100 -0.903 0.000 1.186 38 G HN 0.439 nan 8.290 nan 0.000 0.189 39 D N 1.191 121.504 120.400 -0.144 0.000 2.228 39 D HA -0.118 4.463 4.640 -0.098 0.000 0.203 39 D C 1.971 178.251 176.300 -0.032 0.000 0.988 39 D CA 1.704 55.665 54.000 -0.065 0.000 0.864 39 D CB 0.139 40.924 40.800 -0.025 0.000 0.928 39 D HN 0.593 nan 8.370 nan 0.000 0.469 40 S N -0.039 115.668 115.700 0.011 0.000 2.721 40 S HA 0.295 4.706 4.470 -0.098 0.000 0.296 40 S C 0.351 175.069 174.600 0.197 0.000 1.093 40 S CA -0.711 57.532 58.200 0.072 0.000 0.959 40 S CB 1.668 64.899 63.200 0.052 0.000 1.301 40 S HN -0.073 nan 8.310 nan 0.000 0.550 41 D N -0.631 119.881 120.400 0.187 0.000 2.514 41 D HA 0.139 4.720 4.640 -0.098 0.000 0.225 41 D C 1.335 177.719 176.300 0.140 0.000 1.159 41 D CA -0.068 54.064 54.000 0.219 0.000 0.823 41 D CB 0.074 40.944 40.800 0.117 0.000 1.097 41 D HN 0.294 nan 8.370 nan 0.000 0.519 42 L N 0.920 122.208 121.223 0.108 0.000 2.341 42 L HA 0.090 4.371 4.340 -0.098 0.000 0.214 42 L C 1.548 178.520 176.870 0.170 0.000 1.115 42 L CA 1.237 56.109 54.840 0.053 0.000 0.820 42 L CB -0.139 41.867 42.059 -0.088 0.000 0.944 42 L HN -0.186 nan 8.230 nan 0.000 0.452 43 Q N -0.141 119.819 119.800 0.268 0.000 2.344 43 Q HA 0.114 4.396 4.340 -0.098 0.000 0.212 43 Q C -0.440 175.699 176.000 0.233 0.000 0.943 43 Q CA 0.004 56.081 55.803 0.457 0.000 0.955 43 Q CB 0.082 29.136 28.738 0.526 0.000 1.000 43 Q HN 0.317 nan 8.270 nan 0.000 0.488 48 R N 1.129 121.629 120.500 0.000 0.000 2.531 48 R HA 0.291 4.573 4.340 -0.098 0.000 0.316 48 R C 1.905 178.139 176.300 -0.110 0.000 0.955 48 R CA 0.225 56.306 56.100 -0.032 0.000 1.120 48 R CB 0.179 30.495 30.300 0.027 0.000 1.361 48 R HN 0.178 nan 8.270 nan 0.000 0.534 49 I N -1.034 119.434 120.570 -0.171 0.000 2.113 49 I HA -0.384 3.727 4.170 -0.098 0.000 0.242 49 I C 1.031 177.043 176.117 -0.175 0.000 1.064 49 I CA 1.601 62.710 61.300 -0.319 0.000 1.320 49 I CB -0.706 36.997 38.000 -0.495 0.000 1.028 49 I HN 0.036 nan 8.210 nan 0.000 0.406 50 N N 1.703 120.289 118.700 -0.190 0.000 2.287 50 N HA -0.259 4.423 4.740 -0.098 0.000 0.195 50 N C 1.903 177.362 175.510 -0.084 0.000 0.922 50 N CA 2.363 55.336 53.050 -0.127 0.000 0.929 50 N CB -1.339 37.066 38.487 -0.137 0.000 1.068 50 N HN 0.439 nan 8.380 nan 0.000 0.696 51 V N -0.498 119.319 119.914 -0.161 0.000 2.495 51 V HA -0.255 3.806 4.120 -0.098 0.000 0.260 51 V C 1.287 177.196 176.094 -0.309 0.000 1.097 51 V CA 1.860 63.982 62.300 -0.296 0.000 1.105 51 V CB -0.635 30.916 31.823 -0.454 0.000 0.678 51 V HN 0.460 nan 8.190 nan 0.000 0.469 52 Y N -4.213 116.114 120.300 0.045 0.000 2.563 52 Y HA 0.356 4.865 4.550 -0.068 0.000 0.250 52 Y C 0.518 176.289 175.900 -0.216 0.000 1.126 52 Y CA -0.778 57.333 58.100 0.017 0.000 1.231 52 Y CB 0.770 39.244 38.460 0.023 0.000 1.288 52 Y HN 0.202 nan 8.280 nan 0.000 0.537 53 Y N -0.486 119.840 120.300 0.044 0.000 2.857 53 Y HA 0.490 4.979 4.550 -0.101 0.000 0.318 53 Y C -0.333 175.526 175.900 -0.068 0.000 1.313 53 Y CA -1.824 56.260 58.100 -0.026 0.000 1.117 53 Y CB 0.850 39.276 38.460 -0.057 0.000 1.344 53 Y HN -0.270 nan 8.280 nan 0.000 0.525 54 N N 0.061 118.849 118.700 0.148 0.000 2.308 54 N HA 0.229 4.910 4.740 -0.098 0.000 0.283 54 N C -1.900 173.690 175.510 0.134 0.000 1.105 54 N CA -0.823 52.268 53.050 0.069 0.000 0.840 54 N CB 2.310 40.820 38.487 0.039 0.000 1.633 54 N HN 0.597 nan 8.380 nan 0.000 0.476 55 E N 0.994 121.249 120.200 0.091 0.000 2.130 55 E HA 0.555 4.847 4.350 -0.098 0.000 0.284 55 E C -0.002 176.669 176.600 0.119 0.000 1.018 55 E CA -0.382 56.121 56.400 0.172 0.000 0.817 55 E CB 1.437 31.204 29.700 0.112 0.000 1.078 55 E HN 0.660 nan 8.360 nan 0.000 0.396 56 A N 3.043 125.938 122.820 0.124 0.000 1.848 56 A HA 0.462 4.723 4.320 -0.098 0.000 0.184 56 A C 1.574 179.188 177.584 0.049 0.000 1.946 56 A CA 0.743 52.820 52.037 0.067 0.000 1.093 56 A CB -0.640 18.390 19.000 0.050 0.000 1.014 56 A HN 0.570 nan 8.150 nan 0.000 0.638 57 A N -1.138 121.702 122.820 0.033 0.000 1.833 57 A HA 0.414 4.675 4.320 -0.098 0.000 0.215 57 A C 1.751 179.334 177.584 -0.000 0.000 1.275 57 A CA 2.376 54.416 52.037 0.006 0.000 0.602 57 A CB -0.852 18.138 19.000 -0.017 0.000 0.929 57 A HN 1.892 nan 8.150 nan 0.000 0.462 58 G N -2.148 106.623 108.800 -0.048 0.000 4.362 58 G HA2 0.030 3.932 3.960 -0.098 0.000 0.220 58 G HA3 0.030 3.932 3.960 -0.098 0.000 0.220 58 G C 0.157 174.935 174.900 -0.203 0.000 0.795 58 G CA 0.857 45.917 45.100 -0.067 0.000 0.920 58 G HN 0.694 nan 8.290 nan 0.000 0.715 59 N N -0.298 118.252 118.700 -0.250 0.000 2.011 59 N HA 0.161 4.842 4.740 -0.098 0.000 0.228 59 N C 0.001 175.332 175.510 -0.299 0.000 1.378 59 N CA -0.032 52.850 53.050 -0.280 0.000 0.852 59 N CB 0.434 38.848 38.487 -0.121 0.000 1.111 59 N HN 0.125 nan 8.380 nan 0.000 0.497 60 K N 1.244 121.497 120.400 -0.245 0.000 2.423 60 K HA 0.212 4.473 4.320 -0.098 0.000 0.234 60 K C -1.342 175.268 176.600 0.018 0.000 1.051 60 K CA -0.399 55.825 56.287 -0.105 0.000 1.021 60 K CB 0.699 33.179 32.500 -0.032 0.000 1.474 60 K HN 0.201 nan 8.250 nan 0.000 0.474 61 Y N 2.222 122.553 120.300 0.051 0.000 2.454 61 Y HA 0.142 4.637 4.550 -0.091 0.000 0.345 61 Y C 0.745 176.798 175.900 0.255 0.000 0.970 61 Y CA -1.361 56.800 58.100 0.102 0.000 1.204 61 Y CB 0.877 39.304 38.460 -0.055 0.000 1.122 61 Y HN 0.230 nan 8.280 nan 0.000 0.514 62 V N 3.058 123.139 119.914 0.278 0.000 2.465 62 V HA 0.383 4.444 4.120 -0.098 0.000 0.279 62 V C -2.391 173.573 176.094 -0.218 0.000 1.045 62 V CA -2.943 59.374 62.300 0.028 0.000 0.938 62 V CB 0.769 32.553 31.823 -0.066 0.000 0.986 62 V HN 0.462 nan 8.190 nan 0.000 0.467 63 P HA 0.041 nan 4.420 nan 0.000 0.262 63 P C -0.491 176.372 177.300 -0.728 0.000 1.182 63 P CA 0.148 62.520 63.100 -1.214 0.000 0.761 63 P CB 0.480 30.929 31.700 -2.084 0.000 0.795 64 R N 2.448 122.707 120.500 -0.402 0.000 3.570 64 R HA 0.515 4.796 4.340 -0.098 0.000 0.233 64 R C -0.371 175.966 176.300 0.063 0.000 1.492 64 R CA -0.236 55.794 56.100 -0.117 0.000 1.504 64 R CB -0.394 29.898 30.300 -0.012 0.000 1.314 64 R HN 0.544 nan 8.270 nan 0.000 0.687 65 A N 2.623 125.443 122.820 0.000 0.000 2.437 65 A HA 0.724 4.985 4.320 -0.098 0.000 0.288 65 A C -0.842 176.814 177.584 0.119 0.000 1.201 65 A CA -0.839 51.348 52.037 0.250 0.000 0.795 65 A CB 1.189 20.546 19.000 0.595 0.000 1.359 65 A HN 0.479 nan 8.150 nan 0.000 0.435 66 I N 0.114 120.749 120.570 0.109 0.000 2.608 66 I HA 0.361 4.472 4.170 -0.098 0.000 0.295 66 I C -1.147 174.987 176.117 0.029 0.000 1.049 66 I CA -0.396 60.923 61.300 0.031 0.000 1.063 66 I CB 1.901 39.905 38.000 0.006 0.000 1.248 66 I HN 0.390 nan 8.210 nan 0.000 0.424 67 L N 6.519 127.745 121.223 0.006 0.000 2.337 67 L HA 0.495 4.776 4.340 -0.098 0.000 0.269 67 L C -0.759 176.141 176.870 0.049 0.000 1.018 67 L CA -0.787 54.073 54.840 0.033 0.000 0.876 67 L CB 1.079 43.156 42.059 0.030 0.000 1.236 67 L HN 0.270 nan 8.230 nan 0.000 0.436 68 V N 0.686 120.619 119.914 0.030 0.000 2.370 68 V HA 0.615 4.676 4.120 -0.098 0.000 0.279 68 V C -0.411 175.705 176.094 0.037 0.000 1.029 68 V CA -0.315 62.002 62.300 0.029 0.000 0.870 68 V CB 1.804 33.618 31.823 -0.014 0.000 0.984 68 V HN 0.630 nan 8.190 nan 0.000 0.451 69 D N 2.984 123.419 120.400 0.058 0.000 2.734 69 D HA 0.296 4.877 4.640 -0.098 0.000 0.224 69 D C -0.205 176.126 176.300 0.051 0.000 1.222 69 D CA -0.504 53.524 54.000 0.046 0.000 0.761 69 D CB 2.263 43.092 40.800 0.048 0.000 1.569 69 D HN 0.379 nan 8.370 nan 0.000 0.477 70 L N 1.502 122.734 121.223 0.014 0.000 2.653 70 L HA 0.310 4.591 4.340 -0.098 0.000 0.231 70 L C 0.841 177.697 176.870 -0.023 0.000 1.153 70 L CA 0.176 55.010 54.840 -0.010 0.000 0.933 70 L CB 0.181 42.223 42.059 -0.027 0.000 1.175 70 L HN 0.233 nan 8.230 nan 0.000 0.473 71 E N 1.775 121.971 120.200 -0.006 0.000 2.186 71 E HA 0.206 4.497 4.350 -0.098 0.000 0.255 71 E C -1.861 174.737 176.600 -0.003 0.000 0.881 71 E CA -1.888 54.502 56.400 -0.016 0.000 0.752 71 E CB 1.939 31.629 29.700 -0.016 0.000 1.176 71 E HN -0.121 nan 8.360 nan 0.000 0.421 72 P HA -0.198 nan 4.420 nan 0.000 0.210 72 P C 1.412 178.704 177.300 -0.014 0.000 1.185 72 P CA 1.817 64.921 63.100 0.008 0.000 0.924 72 P CB -0.097 31.596 31.700 -0.011 0.000 0.786 73 G N -0.446 108.341 108.800 -0.023 0.000 2.817 73 G HA2 -0.377 3.524 3.960 -0.098 0.000 0.226 73 G HA3 -0.377 3.524 3.960 -0.098 0.000 0.226 73 G C 1.551 176.433 174.900 -0.029 0.000 1.115 73 G CA 2.509 47.593 45.100 -0.027 0.000 0.750 73 G HN 0.294 nan 8.290 nan 0.000 0.637 74 T N 1.207 115.747 114.554 -0.023 0.000 2.520 74 T HA -0.121 4.171 4.350 -0.098 0.000 0.258 74 T C 2.456 177.133 174.700 -0.038 0.000 1.125 74 T CA 1.625 63.712 62.100 -0.021 0.000 1.206 74 T CB -0.364 68.499 68.868 -0.009 0.000 0.864 74 T HN 0.235 nan 8.240 nan 0.000 0.400 75 M N 1.044 120.617 119.600 -0.045 0.000 2.337 75 M HA -0.143 4.278 4.480 -0.098 0.000 0.261 75 M C 1.042 177.229 176.300 -0.190 0.000 1.067 75 M CA 1.392 56.633 55.300 -0.099 0.000 1.074 75 M CB -0.679 31.870 32.600 -0.086 0.000 1.395 75 M HN 0.172 nan 8.290 nan 0.000 0.431 76 D N -0.541 119.775 120.400 -0.141 0.000 2.319 76 D HA -0.017 4.565 4.640 -0.098 0.000 0.230 76 D C 1.661 177.907 176.300 -0.089 0.000 1.094 76 D CA 0.477 54.390 54.000 -0.145 0.000 0.856 76 D CB 0.188 40.929 40.800 -0.099 0.000 0.915 76 D HN 0.357 nan 8.370 nan 0.000 0.517 77 S N -1.757 113.904 115.700 -0.065 0.000 2.613 77 S HA 0.038 4.449 4.470 -0.098 0.000 0.235 77 S C 1.695 176.288 174.600 -0.012 0.000 1.073 77 S CA -0.186 57.997 58.200 -0.027 0.000 0.899 77 S CB 0.098 63.291 63.200 -0.011 0.000 0.818 77 S HN 0.059 nan 8.310 nan 0.000 0.484 78 V N 3.353 123.249 119.914 -0.029 0.000 2.719 78 V HA 0.053 4.114 4.120 -0.098 0.000 0.252 78 V C 2.702 178.786 176.094 -0.016 0.000 1.065 78 V CA 1.788 64.084 62.300 -0.007 0.000 1.086 78 V CB -0.635 31.168 31.823 -0.034 0.000 0.700 78 V HN 0.708 nan 8.190 nan 0.000 0.467 79 R N 0.784 121.231 120.500 -0.087 0.000 2.300 79 R HA 0.053 4.334 4.340 -0.098 0.000 0.199 79 R C 1.611 177.888 176.300 -0.038 0.000 0.920 79 R CA 1.032 57.084 56.100 -0.081 0.000 1.046 79 R CB -0.237 29.845 30.300 -0.364 0.000 0.984 79 R HN 0.516 nan 8.270 nan 0.000 0.493 80 S N -1.242 114.438 115.700 -0.034 0.000 2.593 80 S HA 0.343 4.755 4.470 -0.098 0.000 0.236 80 S C 0.692 175.301 174.600 0.015 0.000 0.991 80 S CA -0.299 57.892 58.200 -0.015 0.000 0.963 80 S CB 1.075 64.256 63.200 -0.031 0.000 0.865 80 S HN 0.411 nan 8.310 nan 0.000 0.488 81 G N 2.175 111.000 108.800 0.042 0.000 3.310 81 G HA2 0.608 4.509 3.960 -0.098 0.000 0.176 81 G HA3 0.608 4.509 3.960 -0.098 0.000 0.176 81 G C -1.865 173.083 174.900 0.080 0.000 1.307 81 G CA -0.871 44.266 45.100 0.062 0.000 0.935 81 G HN 0.332 nan 8.290 nan 0.000 0.628 82 P HA 0.067 nan 4.420 nan 0.000 0.211 82 P C 1.092 178.466 177.300 0.122 0.000 1.158 82 P CA 0.310 63.481 63.100 0.117 0.000 0.704 82 P CB -0.273 31.594 31.700 0.279 0.000 0.618 83 F N -0.085 119.924 119.950 0.099 0.000 2.549 83 F HA -0.010 4.459 4.527 -0.096 0.000 0.295 83 F C 2.339 178.265 175.800 0.210 0.000 1.124 83 F CA 1.150 59.224 58.000 0.124 0.000 1.482 83 F CB -1.796 37.280 39.000 0.127 0.000 1.108 83 F HN 0.130 nan 8.300 nan 0.000 0.602 84 G N -0.425 108.582 108.800 0.345 0.000 2.499 84 G HA2 -0.252 3.649 3.960 -0.098 0.000 0.221 84 G HA3 -0.252 3.649 3.960 -0.098 0.000 0.221 84 G C 1.239 176.331 174.900 0.321 0.000 1.109 84 G CA 0.379 45.658 45.100 0.298 0.000 0.749 84 G HN 0.418 nan 8.290 nan 0.000 0.568 85 Q N -0.593 119.345 119.800 0.230 0.000 2.296 85 Q HA 0.459 4.740 4.340 -0.098 0.000 0.273 85 Q C 1.179 177.277 176.000 0.163 0.000 0.900 85 Q CA -0.330 55.585 55.803 0.186 0.000 0.993 85 Q CB 0.415 29.207 28.738 0.090 0.000 1.132 85 Q HN 0.571 nan 8.270 nan 0.000 0.439 86 I N -0.973 119.730 120.570 0.221 0.000 4.139 86 I HA 0.126 4.237 4.170 -0.098 0.000 0.320 86 I C -0.446 175.638 176.117 -0.056 0.000 1.290 86 I CA -0.138 61.189 61.300 0.045 0.000 1.253 86 I CB 0.758 38.736 38.000 -0.036 0.000 1.122 86 I HN 0.010 nan 8.210 nan 0.000 0.421 87 F N 3.112 122.968 119.950 -0.156 0.000 2.495 87 F HA 0.273 4.741 4.527 -0.098 0.000 0.365 87 F C 0.786 176.405 175.800 -0.302 0.000 1.090 87 F CA -0.398 57.399 58.000 -0.338 0.000 1.235 87 F CB 0.158 38.824 39.000 -0.557 0.000 1.119 87 F HN -0.150 nan 8.300 nan 0.000 0.562 88 R N 5.191 125.613 120.500 -0.130 0.000 2.537 88 R HA 0.075 4.357 4.340 -0.098 0.000 0.280 88 R C -1.441 174.738 176.300 -0.203 0.000 1.058 88 R CA -1.489 54.551 56.100 -0.101 0.000 1.057 88 R CB 0.150 30.396 30.300 -0.089 0.000 0.973 88 R HN 0.352 nan 8.270 nan 0.000 0.438 89 P HA -0.193 nan 4.420 nan 0.000 0.218 89 P C -0.056 177.220 177.300 -0.039 0.000 1.146 89 P CA 1.392 64.560 63.100 0.113 0.000 0.820 89 P CB 0.254 32.056 31.700 0.170 0.000 0.778 90 D N -0.208 120.140 120.400 -0.088 0.000 2.221 90 D HA -0.167 4.414 4.640 -0.098 0.000 0.204 90 D C 1.754 177.970 176.300 -0.139 0.000 0.982 90 D CA 1.076 55.026 54.000 -0.085 0.000 0.857 90 D CB -1.037 39.727 40.800 -0.060 0.000 0.934 90 D HN 0.394 nan 8.370 nan 0.000 0.475 91 N N -0.411 118.127 118.700 -0.270 0.000 2.244 91 N HA -0.065 4.617 4.740 -0.098 0.000 0.183 91 N C -0.160 175.178 175.510 -0.286 0.000 1.016 91 N CA 0.080 52.951 53.050 -0.299 0.000 0.866 91 N CB -0.098 38.164 38.487 -0.375 0.000 0.980 91 N HN 0.155 nan 8.380 nan 0.000 0.430 92 F N 1.618 121.481 119.950 -0.144 0.000 2.512 92 F HA 0.089 4.559 4.527 -0.094 0.000 0.350 92 F C 0.039 175.679 175.800 -0.266 0.000 1.212 92 F CA -0.473 57.391 58.000 -0.227 0.000 1.099 92 F CB 0.255 39.057 39.000 -0.331 0.000 1.238 92 F HN -0.226 nan 8.300 nan 0.000 0.600 93 V N 6.605 126.542 119.914 0.039 0.000 2.247 93 V HA 0.163 4.224 4.120 -0.098 0.000 0.262 93 V C 0.321 176.547 176.094 0.221 0.000 1.096 93 V CA -0.746 61.602 62.300 0.080 0.000 0.895 93 V CB -0.944 30.914 31.823 0.058 0.000 1.141 93 V HN 0.519 nan 8.190 nan 0.000 0.478 94 F N 1.095 121.070 119.950 0.041 0.000 2.368 94 F HA 0.874 5.343 4.527 -0.097 0.000 0.315 94 F C 0.696 176.490 175.800 -0.009 0.000 1.145 94 F CA -0.862 57.142 58.000 0.006 0.000 1.095 94 F CB 1.513 40.505 39.000 -0.014 0.000 1.286 94 F HN 0.396 nan 8.300 nan 0.000 0.530 95 G N 1.339 110.168 108.800 0.049 0.000 3.598 95 G HA2 0.137 4.038 3.960 -0.098 0.000 0.320 95 G HA3 0.137 4.038 3.960 -0.098 0.000 0.320 95 G C -0.119 174.675 174.900 -0.177 0.000 1.560 95 G CA -0.481 44.557 45.100 -0.105 0.000 0.904 95 G HN 0.897 nan 8.290 nan 0.000 0.489 96 Q N 0.976 120.568 119.800 -0.348 0.000 2.585 96 Q HA -0.083 4.199 4.340 -0.098 0.000 0.219 96 Q C 1.519 177.426 176.000 -0.155 0.000 0.984 96 Q CA 0.625 56.271 55.803 -0.261 0.000 0.915 96 Q CB -0.010 28.524 28.738 -0.340 0.000 0.967 96 Q HN 0.571 nan 8.270 nan 0.000 0.530 97 S N -0.927 114.695 115.700 -0.131 0.000 2.775 97 S HA 0.101 4.513 4.470 -0.098 0.000 0.250 97 S C 0.524 175.082 174.600 -0.070 0.000 1.391 97 S CA 0.014 58.162 58.200 -0.086 0.000 0.972 97 S CB 0.108 63.267 63.200 -0.068 0.000 0.963 97 S HN 0.522 nan 8.310 nan 0.000 0.570 98 G N -0.063 108.704 108.800 -0.055 0.000 2.457 98 G HA2 0.478 4.379 3.960 -0.098 0.000 0.316 98 G HA3 0.478 4.379 3.960 -0.098 0.000 0.316 98 G C 0.323 175.189 174.900 -0.056 0.000 1.030 98 G CA -0.345 44.721 45.100 -0.056 0.000 1.073 98 G HN 0.836 nan 8.290 nan 0.000 0.430 99 A N 2.995 125.782 122.820 -0.055 0.000 2.190 99 A HA 0.442 4.703 4.320 -0.098 0.000 0.226 99 A C 1.632 179.182 177.584 -0.057 0.000 1.402 99 A CA 0.263 52.272 52.037 -0.047 0.000 1.288 99 A CB -0.769 18.209 19.000 -0.036 0.000 0.833 99 A HN 1.165 nan 8.150 nan 0.000 0.564 100 G N -0.044 108.709 108.800 -0.078 0.000 2.351 100 G HA2 -0.192 3.709 3.960 -0.098 0.000 0.231 100 G HA3 -0.192 3.709 3.960 -0.098 0.000 0.231 100 G C 0.580 175.422 174.900 -0.095 0.000 1.163 100 G CA 0.214 45.243 45.100 -0.118 0.000 0.861 100 G HN 0.732 nan 8.290 nan 0.000 0.500 101 N N 0.810 119.436 118.700 -0.124 0.000 2.523 101 N HA -0.056 4.625 4.740 -0.098 0.000 0.208 101 N C 0.101 175.595 175.510 -0.026 0.000 1.313 101 N CA -0.277 52.735 53.050 -0.062 0.000 0.853 101 N CB -0.185 38.254 38.487 -0.080 0.000 1.090 101 N HN 0.377 nan 8.380 nan 0.000 0.463 102 N N 0.022 118.684 118.700 -0.063 0.000 2.424 102 N HA 0.064 4.745 4.740 -0.098 0.000 0.271 102 N C 0.125 175.722 175.510 0.145 0.000 0.985 102 N CA -0.677 52.317 53.050 -0.094 0.000 0.921 102 N CB 0.517 38.834 38.487 -0.282 0.000 1.149 102 N HN 0.235 nan 8.380 nan 0.000 0.492 103 W N 4.047 125.461 121.300 0.189 0.000 2.325 103 W HA -0.197 4.403 4.660 -0.100 0.000 0.299 103 W C 1.645 178.340 176.519 0.293 0.000 1.215 103 W CA 2.066 59.578 57.345 0.279 0.000 1.244 103 W CB -0.029 29.639 29.460 0.347 0.000 1.140 103 W HN 0.706 nan 8.180 nan 0.000 0.523 104 A N -0.284 122.907 122.820 0.618 0.000 2.014 104 A HA -0.160 4.102 4.320 -0.098 0.000 0.218 104 A C 1.938 179.669 177.584 0.245 0.000 1.163 104 A CA 1.686 54.004 52.037 0.469 0.000 0.652 104 A CB -0.704 18.545 19.000 0.415 0.000 0.808 104 A HN 0.357 nan 8.150 nan 0.000 0.449 105 K N -0.871 119.600 120.400 0.118 0.000 2.366 105 K HA -0.001 4.260 4.320 -0.098 0.000 0.198 105 K C 1.356 177.975 176.600 0.031 0.000 1.044 105 K CA 0.865 57.188 56.287 0.059 0.000 0.973 105 K CB -0.137 32.364 32.500 0.000 0.000 0.767 105 K HN 0.409 nan 8.250 nan 0.000 0.475 106 G N -1.376 107.426 108.800 0.002 0.000 3.324 106 G HA2 -0.052 3.849 3.960 -0.098 0.000 0.251 106 G HA3 -0.052 3.849 3.960 -0.098 0.000 0.251 106 G C 0.700 175.508 174.900 -0.153 0.000 1.072 106 G CA -0.190 44.869 45.100 -0.068 0.000 0.787 106 G HN 0.247 nan 8.290 nan 0.000 0.537 107 H N -1.237 117.683 119.070 -0.249 0.000 2.926 107 H HA 0.237 4.734 4.556 -0.098 0.000 0.249 107 H C 0.737 175.866 175.328 -0.331 0.000 0.963 107 H CA 0.497 56.282 56.048 -0.439 0.000 1.158 107 H CB 1.000 30.170 29.762 -0.987 0.000 1.445 107 H HN 0.304 nan 8.280 nan 0.000 0.452 108 Y N -0.762 119.570 120.300 0.053 0.000 2.638 108 Y HA 0.178 4.670 4.550 -0.096 0.000 0.275 108 Y C 2.259 178.184 175.900 0.042 0.000 1.122 108 Y CA 1.035 59.185 58.100 0.084 0.000 1.266 108 Y CB 0.388 38.924 38.460 0.127 0.000 1.317 108 Y HN 0.015 nan 8.280 nan 0.000 0.501 109 T N -0.857 113.820 114.554 0.205 0.000 3.044 109 T HA 0.019 4.310 4.350 -0.098 0.000 0.237 109 T C 1.419 176.150 174.700 0.052 0.000 1.001 109 T CA 0.928 63.097 62.100 0.115 0.000 1.160 109 T CB 0.204 69.135 68.868 0.106 0.000 0.889 109 T HN 0.037 nan 8.240 nan 0.000 0.442 110 E N 1.149 121.368 120.200 0.032 0.000 2.075 110 E HA 0.150 4.442 4.350 -0.098 0.000 0.190 110 E C 2.502 179.086 176.600 -0.027 0.000 0.969 110 E CA 0.882 57.280 56.400 -0.003 0.000 0.815 110 E CB -0.857 28.836 29.700 -0.011 0.000 0.776 110 E HN 0.465 nan 8.360 nan 0.000 0.457 111 G N 1.626 110.398 108.800 -0.048 0.000 2.422 111 G HA2 -0.203 3.698 3.960 -0.098 0.000 0.218 111 G HA3 -0.203 3.698 3.960 -0.098 0.000 0.218 111 G C 1.732 176.569 174.900 -0.105 0.000 1.146 111 G CA 1.196 46.242 45.100 -0.090 0.000 0.769 111 G HN 0.355 nan 8.290 nan 0.000 0.547 112 A N 1.514 124.273 122.820 -0.101 0.000 2.084 112 A HA -0.119 4.142 4.320 -0.098 0.000 0.221 112 A C 2.204 179.748 177.584 -0.066 0.000 1.161 112 A CA 2.130 54.105 52.037 -0.103 0.000 0.653 112 A CB -0.390 18.572 19.000 -0.064 0.000 0.802 112 A HN 0.696 nan 8.150 nan 0.000 0.457 113 E N -0.850 119.324 120.200 -0.043 0.000 2.042 113 E HA -0.097 4.194 4.350 -0.098 0.000 0.189 113 E C 1.772 178.355 176.600 -0.029 0.000 0.974 113 E CA 1.008 57.391 56.400 -0.029 0.000 0.806 113 E CB -0.593 29.095 29.700 -0.019 0.000 0.769 113 E HN 0.352 nan 8.360 nan 0.000 0.451 114 L N 1.730 122.935 121.223 -0.030 0.000 2.450 114 L HA -0.080 4.201 4.340 -0.098 0.000 0.224 114 L C 2.028 178.884 176.870 -0.024 0.000 1.149 114 L CA 0.831 55.664 54.840 -0.012 0.000 0.816 114 L CB -0.053 42.004 42.059 -0.004 0.000 0.932 114 L HN 0.074 nan 8.230 nan 0.000 0.449 115 V N -0.470 119.410 119.914 -0.058 0.000 2.233 115 V HA -0.317 3.744 4.120 -0.098 0.000 0.247 115 V C 2.233 178.295 176.094 -0.053 0.000 1.050 115 V CA 2.071 64.324 62.300 -0.078 0.000 1.010 115 V CB -0.806 30.947 31.823 -0.118 0.000 0.637 115 V HN 0.424 nan 8.190 nan 0.000 0.444 116 D N 0.888 121.263 120.400 -0.043 0.000 2.158 116 D HA -0.151 4.430 4.640 -0.098 0.000 0.197 116 D C 2.292 178.585 176.300 -0.012 0.000 0.995 116 D CA 1.953 55.936 54.000 -0.029 0.000 0.846 116 D CB -0.368 40.419 40.800 -0.023 0.000 0.941 116 D HN 0.636 nan 8.370 nan 0.000 0.456 117 S N -0.440 115.261 115.700 0.001 0.000 2.603 117 S HA 0.016 4.427 4.470 -0.098 0.000 0.229 117 S C 1.819 176.429 174.600 0.017 0.000 0.972 117 S CA 0.138 58.350 58.200 0.020 0.000 0.935 117 S CB 0.107 63.336 63.200 0.048 0.000 0.769 117 S HN 0.065 nan 8.310 nan 0.000 0.536 118 V N 1.279 121.192 119.914 -0.001 0.000 2.602 118 V HA 0.143 4.204 4.120 -0.098 0.000 0.235 118 V C 2.350 178.440 176.094 -0.007 0.000 1.087 118 V CA 0.665 62.961 62.300 -0.007 0.000 1.117 118 V CB -0.817 30.988 31.823 -0.030 0.000 0.820 118 V HN 0.390 nan 8.190 nan 0.000 0.490 119 L N 0.731 121.942 121.223 -0.020 0.000 2.103 119 L HA -0.303 3.978 4.340 -0.098 0.000 0.215 119 L C 2.447 179.328 176.870 0.018 0.000 1.080 119 L CA 2.082 56.917 54.840 -0.009 0.000 0.764 119 L CB -0.870 41.170 42.059 -0.032 0.000 0.890 119 L HN 0.502 nan 8.230 nan 0.000 0.435 120 D N 0.392 120.798 120.400 0.010 0.000 2.103 120 D HA -0.169 4.412 4.640 -0.098 0.000 0.190 120 D C 2.040 178.358 176.300 0.030 0.000 0.997 120 D CA 2.048 56.058 54.000 0.017 0.000 0.833 120 D CB 0.128 40.935 40.800 0.012 0.000 0.961 120 D HN 0.193 nan 8.370 nan 0.000 0.447 121 V N 1.418 121.347 119.914 0.026 0.000 2.379 121 V HA -0.183 3.879 4.120 -0.098 0.000 0.245 121 V C 2.817 178.944 176.094 0.057 0.000 1.044 121 V CA 1.623 63.940 62.300 0.028 0.000 1.036 121 V CB -1.118 30.709 31.823 0.007 0.000 0.664 121 V HN 0.283 nan 8.190 nan 0.000 0.453 122 V N -0.137 119.817 119.914 0.068 0.000 2.794 122 V HA -0.248 3.813 4.120 -0.098 0.000 0.260 122 V C 2.282 178.500 176.094 0.206 0.000 1.103 122 V CA 2.113 64.488 62.300 0.124 0.000 1.125 122 V CB -0.890 30.986 31.823 0.088 0.000 0.702 122 V HN 0.518 nan 8.190 nan 0.000 0.494 123 R N 0.034 120.633 120.500 0.165 0.000 2.128 123 R HA 0.136 4.418 4.340 -0.098 0.000 0.211 123 R C 2.431 178.805 176.300 0.122 0.000 1.067 123 R CA 0.850 57.062 56.100 0.188 0.000 1.010 123 R CB -0.325 30.046 30.300 0.118 0.000 0.922 123 R HN 0.546 nan 8.270 nan 0.000 0.457 124 K N 1.215 121.662 120.400 0.078 0.000 2.147 124 K HA -0.144 4.118 4.320 -0.098 0.000 0.205 124 K C 1.406 178.035 176.600 0.048 0.000 1.049 124 K CA 1.323 57.640 56.287 0.050 0.000 0.936 124 K CB 0.274 32.791 32.500 0.030 0.000 0.722 124 K HN 0.041 nan 8.250 nan 0.000 0.446 125 E N 0.263 120.498 120.200 0.059 0.000 2.122 125 E HA -0.086 4.206 4.350 -0.098 0.000 0.190 125 E C 2.117 178.739 176.600 0.037 0.000 0.977 125 E CA 1.215 57.641 56.400 0.043 0.000 0.820 125 E CB 0.031 29.763 29.700 0.053 0.000 0.770 125 E HN 0.427 nan 8.360 nan 0.000 0.462 126 S N 1.506 117.252 115.700 0.077 0.000 2.368 126 S HA -0.086 4.325 4.470 -0.098 0.000 0.224 126 S C 1.495 176.122 174.600 0.045 0.000 1.029 126 S CA 0.724 58.948 58.200 0.040 0.000 0.988 126 S CB -0.206 63.088 63.200 0.156 0.000 0.838 126 S HN 0.084 nan 8.310 nan 0.000 0.462 127 E N 2.483 122.732 120.200 0.082 0.000 2.416 127 E HA 0.084 4.376 4.350 -0.098 0.000 0.189 127 E C 1.802 178.419 176.600 0.028 0.000 1.091 127 E CA 0.520 56.955 56.400 0.059 0.000 0.889 127 E CB -0.285 29.455 29.700 0.067 0.000 1.015 127 E HN 0.785 nan 8.360 nan 0.000 0.479 128 S N -0.216 115.492 115.700 0.014 0.000 2.502 128 S HA -0.142 4.269 4.470 -0.098 0.000 0.219 128 S C 1.277 175.875 174.600 -0.004 0.000 1.064 128 S CA 0.541 58.742 58.200 0.002 0.000 1.173 128 S CB -0.176 63.018 63.200 -0.011 0.000 1.118 128 S HN 0.324 nan 8.310 nan 0.000 0.406 129 C N -1.415 117.875 119.300 -0.018 0.000 3.276 129 C HA 0.582 4.983 4.460 -0.098 0.000 0.370 129 C C 0.117 175.086 174.990 -0.034 0.000 1.624 129 C CA 0.201 59.207 59.018 -0.021 0.000 1.179 129 C CB 0.820 28.547 27.740 -0.021 0.000 1.909 129 C HN 1.005 nan 8.230 nan 0.000 0.434 130 D N -0.635 119.745 120.400 -0.033 0.000 3.292 130 D HA -0.273 4.309 4.640 -0.098 0.000 0.175 130 D C -0.441 175.834 176.300 -0.043 0.000 1.192 130 D CA 1.830 55.806 54.000 -0.040 0.000 1.026 130 D CB -0.552 40.216 40.800 -0.053 0.000 0.538 130 D HN 0.850 nan 8.370 nan 0.000 0.566 131 C N 0.236 119.502 119.300 -0.057 0.000 2.369 131 C HA 0.710 5.111 4.460 -0.098 0.000 0.322 131 C C -0.396 174.534 174.990 -0.100 0.000 1.258 131 C CA -0.921 58.059 59.018 -0.063 0.000 1.487 131 C CB -0.040 27.669 27.740 -0.052 0.000 2.165 131 C HN 0.563 nan 8.230 nan 0.000 0.483 132 L N 5.067 126.217 121.223 -0.122 0.000 2.371 132 L HA 0.384 4.665 4.340 -0.098 0.000 0.272 132 L C 0.888 177.633 176.870 -0.209 0.000 1.124 132 L CA 0.761 55.476 54.840 -0.209 0.000 0.816 132 L CB 1.143 43.034 42.059 -0.281 0.000 1.129 132 L HN 0.916 nan 8.230 nan 0.000 0.448 133 Q N 3.569 123.217 119.800 -0.253 0.000 2.389 133 Q HA 0.500 4.781 4.340 -0.098 0.000 0.201 133 Q C 0.305 176.158 176.000 -0.246 0.000 0.956 133 Q CA 0.819 56.503 55.803 -0.199 0.000 0.871 133 Q CB 0.377 29.015 28.738 -0.166 0.000 0.990 133 Q HN 0.893 nan 8.270 nan 0.000 0.554 134 G N -1.430 107.145 108.800 -0.376 0.000 2.428 134 G HA2 0.453 4.355 3.960 -0.098 0.000 0.304 134 G HA3 0.453 4.355 3.960 -0.098 0.000 0.304 134 G C -1.742 172.816 174.900 -0.569 0.000 1.303 134 G CA -0.770 44.079 45.100 -0.420 0.000 0.825 134 G HN 0.085 nan 8.290 nan 0.000 0.484 135 F N 0.344 120.273 119.950 -0.035 0.000 2.520 135 F HA 0.578 5.085 4.527 -0.034 0.000 0.322 135 F C 0.130 175.975 175.800 0.074 0.000 1.103 135 F CA -1.119 56.886 58.000 0.008 0.000 0.926 135 F CB 2.141 41.117 39.000 -0.041 0.000 1.154 135 F HN 0.122 nan 8.300 nan 0.000 0.453 136 Q N 2.946 122.937 119.800 0.319 0.000 2.243 136 Q HA 0.535 4.816 4.340 -0.098 0.000 0.252 136 Q C -1.230 174.905 176.000 0.225 0.000 0.909 136 Q CA -0.753 55.236 55.803 0.309 0.000 0.922 136 Q CB 2.668 31.588 28.738 0.304 0.000 1.215 136 Q HN 0.673 nan 8.270 nan 0.000 0.427 137 L N 2.152 123.519 121.223 0.239 0.000 2.404 137 L HA 0.416 4.697 4.340 -0.098 0.000 0.272 137 L C -0.744 176.288 176.870 0.269 0.000 0.980 137 L CA -0.117 54.787 54.840 0.107 0.000 0.836 137 L CB 2.045 44.101 42.059 -0.004 0.000 1.238 137 L HN 0.693 nan 8.230 nan 0.000 0.408 138 T N 1.553 116.224 114.554 0.196 0.000 2.855 138 T HA 0.937 5.228 4.350 -0.098 0.000 0.281 138 T C -0.624 174.311 174.700 0.392 0.000 1.007 138 T CA -0.264 62.035 62.100 0.331 0.000 1.009 138 T CB 1.381 70.386 68.868 0.229 0.000 0.983 138 T HN 0.967 nan 8.240 nan 0.000 0.455 139 H N -0.464 118.677 119.070 0.119 0.000 2.866 139 H HA 0.444 4.941 4.556 -0.098 0.000 0.259 139 H C -1.762 173.631 175.328 0.108 0.000 1.442 139 H CA -0.593 55.511 56.048 0.094 0.000 1.156 139 H CB 0.356 30.168 29.762 0.082 0.000 1.785 139 H HN 0.953 nan 8.280 nan 0.000 0.456 140 S N 0.425 116.115 115.700 -0.016 0.000 2.500 140 S HA 0.487 4.898 4.470 -0.098 0.000 0.301 140 S C -0.099 174.490 174.600 -0.018 0.000 1.092 140 S CA -0.933 57.225 58.200 -0.069 0.000 1.030 140 S CB 1.394 64.603 63.200 0.014 0.000 1.031 140 S HN 0.387 nan 8.310 nan 0.000 0.483 141 L N 3.003 124.208 121.223 -0.030 0.000 2.715 141 L HA 0.392 4.674 4.340 -0.098 0.000 0.238 141 L C 1.328 178.278 176.870 0.134 0.000 1.212 141 L CA 0.378 55.270 54.840 0.087 0.000 1.017 141 L CB -0.359 41.734 42.059 0.057 0.000 1.269 141 L HN 1.042 nan 8.230 nan 0.000 0.452 142 G N -1.318 107.556 108.800 0.123 0.000 4.864 142 G HA2 0.586 4.487 3.960 -0.098 0.000 0.280 142 G HA3 0.586 4.487 3.960 -0.098 0.000 0.280 142 G C 0.193 175.177 174.900 0.139 0.000 1.239 142 G CA 0.313 45.492 45.100 0.132 0.000 0.951 142 G HN 0.399 nan 8.290 nan 0.000 0.583 143 G N -1.236 107.676 108.800 0.186 0.000 2.430 143 G HA2 0.535 4.436 3.960 -0.098 0.000 0.300 143 G HA3 0.535 4.436 3.960 -0.098 0.000 0.300 143 G C 0.597 175.608 174.900 0.186 0.000 1.330 143 G CA 0.375 45.568 45.100 0.154 0.000 0.813 143 G HN 0.553 nan 8.290 nan 0.000 0.487 144 G N -0.555 108.312 108.800 0.111 0.000 2.654 144 G HA2 0.160 4.061 3.960 -0.098 0.000 0.215 144 G HA3 0.160 4.061 3.960 -0.098 0.000 0.215 144 G C 1.863 176.786 174.900 0.038 0.000 1.310 144 G CA 2.350 47.497 45.100 0.078 0.000 0.866 144 G HN 1.414 nan 8.290 nan 0.000 0.558 145 T N 0.212 114.777 114.554 0.018 0.000 2.946 145 T HA -0.003 4.288 4.350 -0.098 0.000 0.270 145 T C 2.035 176.757 174.700 0.037 0.000 1.129 145 T CA 1.521 63.625 62.100 0.006 0.000 1.103 145 T CB -0.309 68.566 68.868 0.010 0.000 0.839 145 T HN 0.395 nan 8.240 nan 0.000 0.544 146 G N 1.749 110.604 108.800 0.093 0.000 2.664 146 G HA2 0.013 3.914 3.960 -0.098 0.000 0.216 146 G HA3 0.013 3.914 3.960 -0.098 0.000 0.216 146 G C 1.859 176.916 174.900 0.261 0.000 1.243 146 G CA 0.568 45.775 45.100 0.178 0.000 0.859 146 G HN 0.589 nan 8.290 nan 0.000 0.574 147 S N 0.782 116.660 115.700 0.298 0.000 2.355 147 S HA 0.086 4.498 4.470 -0.098 0.000 0.222 147 S C 2.383 177.129 174.600 0.244 0.000 1.031 147 S CA 1.607 60.068 58.200 0.434 0.000 0.993 147 S CB -0.861 62.701 63.200 0.603 0.000 0.859 147 S HN 0.498 nan 8.310 nan 0.000 0.453 148 G N 1.656 110.349 108.800 -0.179 0.000 2.547 148 G HA2 -0.055 3.847 3.960 -0.098 0.000 0.214 148 G HA3 -0.055 3.847 3.960 -0.098 0.000 0.214 148 G C 1.443 176.091 174.900 -0.420 0.000 1.254 148 G CA 0.780 45.400 45.100 -0.799 0.000 0.817 148 G HN 0.413 nan 8.290 nan 0.000 0.551 149 M N 1.273 120.699 119.600 -0.289 0.000 2.213 149 M HA -0.021 4.400 4.480 -0.098 0.000 0.263 149 M C 2.432 178.586 176.300 -0.242 0.000 1.062 149 M CA 1.939 57.071 55.300 -0.281 0.000 1.105 149 M CB -0.364 32.137 32.600 -0.164 0.000 1.385 149 M HN 0.282 nan 8.290 nan 0.000 0.417 150 G N -1.446 107.261 108.800 -0.154 0.000 2.430 150 G HA2 -0.151 3.750 3.960 -0.098 0.000 0.216 150 G HA3 -0.151 3.750 3.960 -0.098 0.000 0.216 150 G C 1.299 176.078 174.900 -0.201 0.000 1.146 150 G CA 1.001 45.994 45.100 -0.178 0.000 0.793 150 G HN 0.451 nan 8.290 nan 0.000 0.537 151 T N 0.286 114.780 114.554 -0.100 0.000 3.085 151 T HA 0.030 4.321 4.350 -0.098 0.000 0.263 151 T C 2.093 176.733 174.700 -0.099 0.000 1.127 151 T CA 0.838 62.942 62.100 0.006 0.000 1.103 151 T CB -0.105 68.929 68.868 0.277 0.000 0.921 151 T HN 0.147 nan 8.240 nan 0.000 0.510 152 L N 0.444 121.453 121.223 -0.357 0.000 2.145 152 L HA 0.268 4.549 4.340 -0.098 0.000 0.201 152 L C 1.813 178.504 176.870 -0.299 0.000 1.075 152 L CA 1.278 55.811 54.840 -0.511 0.000 0.773 152 L CB -0.735 40.808 42.059 -0.861 0.000 0.936 152 L HN 0.116 nan 8.230 nan 0.000 0.451 153 L N 0.288 121.351 121.223 -0.268 0.000 2.089 153 L HA -0.246 4.035 4.340 -0.098 0.000 0.213 153 L C 2.486 179.229 176.870 -0.212 0.000 1.079 153 L CA 2.338 57.049 54.840 -0.216 0.000 0.758 153 L CB -1.467 40.473 42.059 -0.198 0.000 0.891 153 L HN 0.544 nan 8.230 nan 0.000 0.433 154 I N -4.006 116.444 120.570 -0.200 0.000 2.277 154 I HA -0.058 4.053 4.170 -0.098 0.000 0.243 154 I C 2.306 178.338 176.117 -0.141 0.000 1.094 154 I CA 1.110 62.299 61.300 -0.186 0.000 1.393 154 I CB -1.211 36.700 38.000 -0.148 0.000 1.078 154 I HN -0.047 nan 8.210 nan 0.000 0.417 155 S N 0.981 116.612 115.700 -0.114 0.000 2.420 155 S HA -0.133 4.279 4.470 -0.098 0.000 0.237 155 S C 1.884 176.427 174.600 -0.094 0.000 1.023 155 S CA 1.308 59.458 58.200 -0.084 0.000 0.991 155 S CB -0.352 62.813 63.200 -0.059 0.000 0.792 155 S HN 0.438 nan 8.310 nan 0.000 0.488 156 K N 0.649 120.976 120.400 -0.123 0.000 2.128 156 K HA 0.194 4.455 4.320 -0.098 0.000 0.202 156 K C 1.983 178.522 176.600 -0.101 0.000 1.050 156 K CA 0.373 56.592 56.287 -0.114 0.000 0.966 156 K CB -0.414 32.010 32.500 -0.127 0.000 0.759 156 K HN 0.287 nan 8.250 nan 0.000 0.454 157 I N 1.436 121.927 120.570 -0.131 0.000 2.118 157 I HA -0.243 3.868 4.170 -0.098 0.000 0.241 157 I C 1.919 178.049 176.117 0.022 0.000 1.070 157 I CA 1.257 62.486 61.300 -0.119 0.000 1.327 157 I CB -0.833 36.877 38.000 -0.483 0.000 1.034 157 I HN 0.114 nan 8.210 nan 0.000 0.405 158 R N 0.752 121.230 120.500 -0.035 0.000 2.369 158 R HA -0.111 4.170 4.340 -0.098 0.000 0.200 158 R C 1.631 177.937 176.300 0.009 0.000 1.046 158 R CA 0.380 56.490 56.100 0.018 0.000 1.057 158 R CB -0.178 30.111 30.300 -0.017 0.000 0.888 158 R HN 0.570 nan 8.270 nan 0.000 0.474 159 E N -0.514 119.672 120.200 -0.024 0.000 2.453 159 E HA -0.068 4.223 4.350 -0.098 0.000 0.211 159 E C 1.062 177.601 176.600 -0.101 0.000 0.897 159 E CA 0.062 56.431 56.400 -0.053 0.000 1.063 159 E CB 0.425 30.084 29.700 -0.068 0.000 1.080 159 E HN 0.017 nan 8.360 nan 0.000 0.512 160 E N -0.300 119.799 120.200 -0.168 0.000 2.276 160 E HA -0.035 4.257 4.350 -0.098 0.000 0.193 160 E C -0.607 175.636 176.600 -0.594 0.000 0.983 160 E CA 0.754 56.861 56.400 -0.490 0.000 0.861 160 E CB 0.281 29.511 29.700 -0.783 0.000 0.817 160 E HN 0.280 nan 8.360 nan 0.000 0.485 161 Y N -1.078 119.255 120.300 0.055 0.000 2.580 161 Y HA 0.330 4.836 4.550 -0.073 0.000 0.305 161 Y C -2.195 173.756 175.900 0.085 0.000 1.069 161 Y CA -2.493 55.664 58.100 0.096 0.000 1.193 161 Y CB 0.632 39.210 38.460 0.197 0.000 1.126 161 Y HN -0.049 nan 8.280 nan 0.000 0.610 162 P HA -0.078 nan 4.420 nan 0.000 0.250 162 P C 0.158 177.516 177.300 0.097 0.000 1.239 162 P CA 1.179 64.343 63.100 0.106 0.000 0.756 162 P CB 0.706 32.436 31.700 0.050 0.000 1.013 163 D N -0.431 120.048 120.400 0.132 0.000 2.652 163 D HA 0.043 4.625 4.640 -0.098 0.000 0.261 163 D C 0.740 177.087 176.300 0.079 0.000 1.024 163 D CA 0.222 54.275 54.000 0.089 0.000 0.958 163 D CB 0.451 41.302 40.800 0.085 0.000 1.113 163 D HN 0.057 nan 8.370 nan 0.000 0.471 164 R N 2.094 122.656 120.500 0.103 0.000 2.679 164 R HA 0.117 4.399 4.340 -0.098 0.000 0.268 164 R C 0.886 177.235 176.300 0.083 0.000 1.044 164 R CA -0.148 55.965 56.100 0.021 0.000 1.105 164 R CB 0.378 30.605 30.300 -0.122 0.000 0.989 164 R HN 0.233 nan 8.270 nan 0.000 0.447 165 I N -0.525 120.063 120.570 0.031 0.000 3.211 165 I HA 0.277 4.389 4.170 -0.098 0.000 0.297 165 I C 0.382 176.596 176.117 0.162 0.000 1.095 165 I CA -0.292 61.051 61.300 0.072 0.000 1.239 165 I CB 0.203 38.227 38.000 0.040 0.000 1.455 165 I HN 0.283 nan 8.210 nan 0.000 0.630 166 M N 2.752 122.428 119.600 0.127 0.000 2.106 166 M HA 0.339 4.760 4.480 -0.098 0.000 0.241 166 M C -1.240 175.106 176.300 0.078 0.000 0.946 166 M CA -0.703 54.683 55.300 0.143 0.000 1.024 166 M CB 0.429 33.078 32.600 0.081 0.000 2.191 166 M HN 0.544 nan 8.290 nan 0.000 0.429 167 N N 1.154 119.937 118.700 0.139 0.000 2.514 167 N HA 0.517 5.198 4.740 -0.098 0.000 0.277 167 N C -0.467 175.111 175.510 0.114 0.000 1.126 167 N CA 0.245 53.383 53.050 0.145 0.000 0.978 167 N CB 1.060 39.735 38.487 0.313 0.000 1.106 167 N HN 0.304 nan 8.380 nan 0.000 0.461 168 T N 1.970 116.515 114.554 -0.014 0.000 2.841 168 T HA 0.411 4.702 4.350 -0.098 0.000 0.285 168 T C -0.931 173.785 174.700 0.025 0.000 0.991 168 T CA -0.371 61.777 62.100 0.079 0.000 0.966 168 T CB 0.192 69.107 68.868 0.077 0.000 0.962 168 T HN 0.210 nan 8.240 nan 0.000 0.438 169 F N 3.332 123.459 119.950 0.294 0.000 2.293 169 F HA 0.412 4.874 4.527 -0.108 0.000 0.370 169 F C 0.987 176.900 175.800 0.189 0.000 1.090 169 F CA -0.709 57.442 58.000 0.252 0.000 1.133 169 F CB 0.926 40.013 39.000 0.144 0.000 1.360 169 F HN 0.473 nan 8.300 nan 0.000 0.489 170 S N 1.763 117.585 115.700 0.203 0.000 2.475 170 S HA 0.623 5.035 4.470 -0.098 0.000 0.298 170 S C -0.522 174.086 174.600 0.013 0.000 1.119 170 S CA -0.764 57.407 58.200 -0.048 0.000 1.085 170 S CB 1.798 64.982 63.200 -0.026 0.000 1.028 170 S HN 0.231 nan 8.310 nan 0.000 0.489 171 V N 4.114 123.994 119.914 -0.058 0.000 2.169 171 V HA 0.185 4.246 4.120 -0.098 0.000 0.271 171 V C 0.196 176.287 176.094 -0.006 0.000 1.372 171 V CA -0.627 61.673 62.300 0.001 0.000 1.348 171 V CB -0.108 31.720 31.823 0.009 0.000 1.379 171 V HN 0.838 nan 8.190 nan 0.000 0.491 172 V N 5.052 124.971 119.914 0.009 0.000 2.790 172 V HA -0.011 4.050 4.120 -0.098 0.000 0.304 172 V C -1.771 174.330 176.094 0.012 0.000 1.142 172 V CA -0.536 61.776 62.300 0.020 0.000 1.282 172 V CB 0.315 32.150 31.823 0.021 0.000 0.877 172 V HN 0.601 nan 8.190 nan 0.000 0.504 173 P HA 0.023 nan 4.420 nan 0.000 0.257 173 P C -0.145 177.159 177.300 0.008 0.000 1.189 173 P CA 0.287 63.402 63.100 0.025 0.000 0.780 173 P CB 0.034 31.758 31.700 0.040 0.000 0.772 174 S N 6.847 122.548 115.700 0.000 0.000 2.563 174 S HA 0.064 4.475 4.470 -0.098 0.000 0.284 174 S C -1.274 173.326 174.600 -0.001 0.000 1.331 174 S CA -0.817 57.374 58.200 -0.015 0.000 1.047 174 S CB -0.308 62.872 63.200 -0.032 0.000 0.859 174 S HN 0.388 nan 8.310 nan 0.000 0.514 175 P HA -0.130 nan 4.420 nan 0.000 0.197 175 P C 1.397 178.706 177.300 0.015 0.000 1.043 175 P CA 0.819 63.920 63.100 0.002 0.000 0.815 175 P CB -0.139 31.558 31.700 -0.005 0.000 0.666 176 K N -0.727 119.685 120.400 0.019 0.000 2.324 176 K HA -0.207 4.054 4.320 -0.098 0.000 0.215 176 K C 0.349 176.967 176.600 0.029 0.000 0.924 176 K CA 1.985 58.288 56.287 0.027 0.000 0.953 176 K CB -1.815 30.707 32.500 0.036 0.000 1.058 176 K HN 0.124 nan 8.250 nan 0.000 0.504 177 V N 0.853 120.789 119.914 0.036 0.000 2.638 177 V HA 0.217 4.278 4.120 -0.098 0.000 0.306 177 V C -0.854 175.265 176.094 0.042 0.000 1.052 177 V CA -0.870 61.454 62.300 0.039 0.000 0.885 177 V CB 2.040 33.891 31.823 0.047 0.000 0.999 177 V HN 0.368 nan 8.190 nan 0.000 0.424 178 S N 2.588 118.311 115.700 0.038 0.000 2.438 178 S HA 0.254 4.665 4.470 -0.098 0.000 0.293 178 S C 0.490 175.117 174.600 0.045 0.000 1.141 178 S CA -0.562 57.661 58.200 0.039 0.000 1.080 178 S CB 0.770 63.990 63.200 0.032 0.000 0.978 178 S HN 0.767 nan 8.310 nan 0.000 0.479 179 D N 2.542 122.978 120.400 0.060 0.000 2.348 179 D HA 0.066 4.647 4.640 -0.098 0.000 0.248 179 D C 0.351 176.680 176.300 0.048 0.000 1.142 179 D CA 0.708 54.751 54.000 0.072 0.000 0.904 179 D CB 0.247 41.116 40.800 0.114 0.000 0.901 179 D HN 0.364 nan 8.370 nan 0.000 0.523 180 T N -1.688 112.884 114.554 0.030 0.000 2.711 180 T HA 0.231 4.522 4.350 -0.098 0.000 0.302 180 T C 1.063 175.752 174.700 -0.019 0.000 1.373 180 T CA -0.593 61.510 62.100 0.005 0.000 1.000 180 T CB 2.094 70.976 68.868 0.024 0.000 1.483 180 T HN -0.314 nan 8.240 nan 0.000 0.499 181 V N 0.637 120.506 119.914 -0.075 0.000 2.908 181 V HA 0.054 4.115 4.120 -0.098 0.000 0.240 181 V C 2.316 178.346 176.094 -0.106 0.000 1.117 181 V CA 0.859 63.080 62.300 -0.132 0.000 1.133 181 V CB -0.078 31.552 31.823 -0.321 0.000 0.857 181 V HN 0.795 nan 8.190 nan 0.000 0.478 182 V N -1.316 118.562 119.914 -0.060 0.000 3.306 182 V HA 0.008 4.069 4.120 -0.098 0.000 0.264 182 V C 1.998 178.177 176.094 0.142 0.000 1.149 182 V CA 1.459 63.832 62.300 0.121 0.000 1.143 182 V CB -0.474 31.611 31.823 0.437 0.000 0.767 182 V HN 0.545 nan 8.190 nan 0.000 0.476 183 E N 2.262 122.527 120.200 0.110 0.000 2.722 183 E HA -0.302 3.989 4.350 -0.098 0.000 0.245 183 E C -0.063 176.621 176.600 0.141 0.000 1.004 183 E CA 3.634 60.103 56.400 0.115 0.000 1.405 183 E CB -1.563 28.177 29.700 0.066 0.000 1.325 183 E HN 0.565 nan 8.360 nan 0.000 0.479 184 P HA -0.195 nan 4.420 nan 0.000 0.221 184 P C 0.958 178.474 177.300 0.359 0.000 1.145 184 P CA 1.712 64.914 63.100 0.170 0.000 0.795 184 P CB -0.245 31.534 31.700 0.132 0.000 0.775 185 Y N 0.922 121.348 120.300 0.210 0.000 2.114 185 Y HA -0.114 4.377 4.550 -0.099 0.000 0.284 185 Y C 2.595 178.481 175.900 -0.023 0.000 1.119 185 Y CA 0.483 58.647 58.100 0.107 0.000 1.108 185 Y CB -0.571 37.917 38.460 0.048 0.000 0.995 185 Y HN -0.040 nan 8.280 nan 0.000 0.491 186 N N 0.558 119.470 118.700 0.352 0.000 2.272 186 N HA -0.174 4.508 4.740 -0.098 0.000 0.185 186 N C 1.612 177.217 175.510 0.159 0.000 1.014 186 N CA 1.163 54.413 53.050 0.334 0.000 0.870 186 N CB -0.454 38.274 38.487 0.403 0.000 0.975 186 N HN 0.338 nan 8.380 nan 0.000 0.433 187 A N 1.072 123.955 122.820 0.106 0.000 1.832 187 A HA -0.036 4.225 4.320 -0.098 0.000 0.214 187 A C 2.381 179.901 177.584 -0.107 0.000 1.242 187 A CA 1.703 53.764 52.037 0.040 0.000 0.603 187 A CB -1.278 17.753 19.000 0.052 0.000 0.902 187 A HN 0.203 nan 8.150 nan 0.000 0.455 188 T N 0.924 115.369 114.554 -0.183 0.000 2.714 188 T HA -0.202 4.090 4.350 -0.098 0.000 0.268 188 T C 1.713 176.113 174.700 -0.500 0.000 1.036 188 T CA 1.788 63.632 62.100 -0.428 0.000 1.148 188 T CB -0.543 67.831 68.868 -0.823 0.000 0.856 188 T HN 0.331 nan 8.240 nan 0.000 0.462 189 L N 0.990 121.837 121.223 -0.627 0.000 2.141 189 L HA -0.074 4.207 4.340 -0.098 0.000 0.209 189 L C 2.808 179.431 176.870 -0.412 0.000 1.094 189 L CA 1.451 55.697 54.840 -0.989 0.000 0.763 189 L CB -0.564 40.151 42.059 -2.239 0.000 0.908 189 L HN 0.412 nan 8.230 nan 0.000 0.437 190 S N -1.343 114.343 115.700 -0.023 0.000 2.421 190 S HA -0.103 4.308 4.470 -0.098 0.000 0.224 190 S C 1.907 176.626 174.600 0.198 0.000 1.035 190 S CA 0.653 59.080 58.200 0.377 0.000 0.953 190 S CB -0.472 63.018 63.200 0.483 0.000 0.810 190 S HN 0.187 nan 8.310 nan 0.000 0.497 191 V N 2.481 122.417 119.914 0.036 0.000 2.392 191 V HA -0.245 3.816 4.120 -0.098 0.000 0.249 191 V C 2.511 178.609 176.094 0.006 0.000 1.059 191 V CA 2.771 65.041 62.300 -0.049 0.000 1.051 191 V CB -1.000 30.611 31.823 -0.352 0.000 0.658 191 V HN 0.710 nan 8.190 nan 0.000 0.455 192 H N 0.462 119.442 119.070 -0.150 0.000 2.265 192 H HA -0.249 4.249 4.556 -0.096 0.000 0.293 192 H C 2.258 177.580 175.328 -0.011 0.000 1.089 192 H CA 2.854 58.825 56.048 -0.128 0.000 1.244 192 H CB -0.522 29.119 29.762 -0.202 0.000 1.355 192 H HN 0.467 nan 8.280 nan 0.000 0.485 193 Q N -0.236 119.576 119.800 0.019 0.000 2.181 193 Q HA -0.062 4.219 4.340 -0.098 0.000 0.205 193 Q C 2.642 178.658 176.000 0.026 0.000 0.980 193 Q CA 1.491 57.301 55.803 0.012 0.000 0.862 193 Q CB -0.215 28.644 28.738 0.201 0.000 0.905 193 Q HN 0.538 nan 8.270 nan 0.000 0.429 194 L N -1.470 119.808 121.223 0.091 0.000 2.005 194 L HA -0.115 4.166 4.340 -0.098 0.000 0.207 194 L C 2.077 178.965 176.870 0.030 0.000 1.072 194 L CA 0.770 55.669 54.840 0.097 0.000 0.744 194 L CB -0.737 41.471 42.059 0.248 0.000 0.895 194 L HN 0.069 nan 8.230 nan 0.000 0.433 195 V N -0.188 119.795 119.914 0.114 0.000 3.244 195 V HA -0.194 3.867 4.120 -0.098 0.000 0.273 195 V C 1.283 177.370 176.094 -0.012 0.000 1.180 195 V CA 1.523 63.879 62.300 0.092 0.000 1.182 195 V CB -0.507 31.401 31.823 0.142 0.000 0.796 195 V HN 0.443 nan 8.190 nan 0.000 0.543 196 E N -0.983 119.190 120.200 -0.044 0.000 2.921 196 E HA 0.221 4.512 4.350 -0.098 0.000 0.203 196 E C 0.020 176.583 176.600 -0.061 0.000 0.975 196 E CA -0.014 56.349 56.400 -0.062 0.000 1.225 196 E CB 0.534 30.177 29.700 -0.096 0.000 1.048 196 E HN 0.584 nan 8.360 nan 0.000 0.477 197 N N -0.475 118.189 118.700 -0.061 0.000 3.005 197 N HA -0.016 4.665 4.740 -0.098 0.000 0.323 197 N C 0.459 175.932 175.510 -0.062 0.000 0.902 197 N CA 0.140 53.158 53.050 -0.054 0.000 1.500 197 N CB -0.030 38.427 38.487 -0.050 0.000 0.988 197 N HN -0.124 nan 8.380 nan 0.000 1.422 198 T N 2.201 116.711 114.554 -0.073 0.000 2.906 198 T HA 0.031 4.322 4.350 -0.098 0.000 0.320 198 T C 0.195 174.809 174.700 -0.144 0.000 1.088 198 T CA 0.528 62.576 62.100 -0.087 0.000 1.120 198 T CB 0.170 68.982 68.868 -0.093 0.000 1.000 198 T HN 0.323 nan 8.240 nan 0.000 0.550 199 D N 1.876 122.198 120.400 -0.129 0.000 2.535 199 D HA 0.160 4.741 4.640 -0.098 0.000 0.229 199 D C -0.296 175.885 176.300 -0.199 0.000 1.238 199 D CA -0.191 53.714 54.000 -0.158 0.000 0.824 199 D CB 0.544 41.298 40.800 -0.076 0.000 1.045 199 D HN 0.554 nan 8.370 nan 0.000 0.500 200 E N 0.199 120.213 120.200 -0.310 0.000 2.428 200 E HA 0.216 4.508 4.350 -0.098 0.000 0.307 200 E C -1.469 174.677 176.600 -0.756 0.000 0.902 200 E CA -0.379 55.728 56.400 -0.489 0.000 0.799 200 E CB 1.824 31.495 29.700 -0.049 0.000 1.351 200 E HN -0.034 nan 8.360 nan 0.000 0.392 201 T N 1.392 115.218 114.554 -1.213 0.000 2.824 201 T HA 0.447 4.739 4.350 -0.098 0.000 0.282 201 T C -0.972 173.165 174.700 -0.938 0.000 0.993 201 T CA -0.655 60.955 62.100 -0.817 0.000 0.967 201 T CB 0.532 69.141 68.868 -0.432 0.000 0.960 201 T HN 0.243 nan 8.240 nan 0.000 0.441 202 Y N 1.212 121.285 120.300 -0.377 0.000 2.587 202 Y HA 0.393 4.876 4.550 -0.112 0.000 0.328 202 Y C 0.630 176.524 175.900 -0.010 0.000 0.980 202 Y CA -1.545 56.428 58.100 -0.211 0.000 1.272 202 Y CB 0.042 38.237 38.460 -0.442 0.000 1.094 202 Y HN 0.725 nan 8.280 nan 0.000 0.503 203 C N 4.373 123.757 119.300 0.141 0.000 2.464 203 C HA 0.627 5.029 4.460 -0.098 0.000 0.370 203 C C 0.513 175.575 174.990 0.119 0.000 1.267 203 C CA -1.272 57.820 59.018 0.124 0.000 1.781 203 C CB -1.701 26.079 27.740 0.067 0.000 2.431 203 C HN 0.652 nan 8.230 nan 0.000 0.556 204 I N 2.820 123.463 120.570 0.122 0.000 2.562 204 I HA 0.407 4.519 4.170 -0.098 0.000 0.301 204 I C -0.824 175.317 176.117 0.039 0.000 1.003 204 I CA -0.146 61.214 61.300 0.100 0.000 1.127 204 I CB 1.709 39.792 38.000 0.140 0.000 1.304 204 I HN 0.536 nan 8.210 nan 0.000 0.446 205 D N 4.652 125.056 120.400 0.006 0.000 2.471 205 D HA 0.204 4.785 4.640 -0.098 0.000 0.245 205 D C 0.572 176.807 176.300 -0.108 0.000 1.116 205 D CA -0.474 53.502 54.000 -0.039 0.000 0.853 205 D CB 1.119 41.893 40.800 -0.044 0.000 1.123 205 D HN 0.343 nan 8.370 nan 0.000 0.540 206 N N 1.409 120.022 118.700 -0.146 0.000 2.242 206 N HA -0.230 4.451 4.740 -0.098 0.000 0.191 206 N C 1.360 176.412 175.510 -0.763 0.000 1.005 206 N CA 1.035 53.870 53.050 -0.357 0.000 0.877 206 N CB 0.325 38.663 38.487 -0.247 0.000 0.983 206 N HN 0.634 nan 8.380 nan 0.000 0.439 207 E N 0.370 120.318 120.200 -0.419 0.000 2.415 207 E HA 0.110 4.401 4.350 -0.098 0.000 0.197 207 E C 1.439 177.999 176.600 -0.067 0.000 1.007 207 E CA 0.293 56.532 56.400 -0.268 0.000 0.890 207 E CB 0.089 29.757 29.700 -0.052 0.000 0.891 207 E HN 0.187 nan 8.360 nan 0.000 0.496 208 A N 0.985 123.763 122.820 -0.069 0.000 2.016 208 A HA 0.035 4.297 4.320 -0.098 0.000 0.217 208 A C 2.043 179.641 177.584 0.023 0.000 1.162 208 A CA 0.516 52.552 52.037 -0.002 0.000 0.662 208 A CB -0.195 18.801 19.000 -0.007 0.000 0.812 208 A HN 0.204 nan 8.150 nan 0.000 0.450 209 L N -1.407 119.800 121.223 -0.026 0.000 2.007 209 L HA -0.037 4.244 4.340 -0.098 0.000 0.205 209 L C 2.332 179.291 176.870 0.149 0.000 1.073 209 L CA 1.623 56.480 54.840 0.028 0.000 0.744 209 L CB -1.415 40.628 42.059 -0.027 0.000 0.898 209 L HN 0.535 nan 8.230 nan 0.000 0.435 210 Y N 0.180 120.519 120.300 0.065 0.000 1.977 210 Y HA -0.444 4.048 4.550 -0.097 0.000 0.264 210 Y C 2.677 178.690 175.900 0.189 0.000 1.167 210 Y CA 1.265 59.415 58.100 0.083 0.000 1.102 210 Y CB -0.625 37.851 38.460 0.027 0.000 0.948 210 Y HN 0.386 nan 8.280 nan 0.000 0.489 211 D N 1.055 121.688 120.400 0.389 0.000 2.321 211 D HA -0.279 4.303 4.640 -0.098 0.000 0.194 211 D C 1.771 178.181 176.300 0.184 0.000 1.013 211 D CA 2.494 56.695 54.000 0.335 0.000 0.863 211 D CB -0.487 40.431 40.800 0.196 0.000 1.011 211 D HN 0.438 nan 8.370 nan 0.000 0.457 212 I N 0.213 120.854 120.570 0.119 0.000 2.761 212 I HA -0.238 3.874 4.170 -0.098 0.000 0.266 212 I C 2.610 178.771 176.117 0.073 0.000 1.239 212 I CA 0.542 61.882 61.300 0.067 0.000 1.451 212 I CB -0.289 37.750 38.000 0.065 0.000 1.096 212 I HN 0.275 nan 8.210 nan 0.000 0.465 213 C N -0.391 118.990 119.300 0.135 0.000 3.065 213 C HA 0.114 4.516 4.460 -0.098 0.000 0.285 213 C C 2.133 177.219 174.990 0.160 0.000 1.257 213 C CA -0.526 58.570 59.018 0.130 0.000 1.691 213 C CB -0.588 27.249 27.740 0.162 0.000 2.089 213 C HN 0.634 nan 8.230 nan 0.000 0.630 214 F N 2.121 122.093 119.950 0.036 0.000 2.720 214 F HA 0.334 4.801 4.527 -0.099 0.000 0.301 214 F C 1.830 177.635 175.800 0.008 0.000 1.103 214 F CA 0.530 58.535 58.000 0.009 0.000 1.291 214 F CB -0.346 38.650 39.000 -0.006 0.000 1.086 214 F HN 0.169 nan 8.300 nan 0.000 0.592 215 R N -1.313 118.885 120.500 -0.502 0.000 2.435 215 R HA 0.319 4.601 4.340 -0.098 0.000 0.221 215 R C 0.534 176.697 176.300 -0.229 0.000 0.885 215 R CA 0.905 56.677 56.100 -0.546 0.000 1.018 215 R CB -0.615 29.326 30.300 -0.599 0.000 1.259 215 R HN 0.042 nan 8.270 nan 0.000 0.597 216 T N 0.443 114.923 114.554 -0.123 0.000 3.069 216 T HA 0.353 4.644 4.350 -0.098 0.000 0.252 216 T C -0.663 174.022 174.700 -0.026 0.000 1.053 216 T CA 0.173 62.240 62.100 -0.056 0.000 0.964 216 T CB 0.267 69.123 68.868 -0.019 0.000 1.005 216 T HN -0.061 nan 8.240 nan 0.000 0.532 217 L N 1.346 122.551 121.223 -0.031 0.000 2.568 217 L HA 0.361 4.642 4.340 -0.098 0.000 0.262 217 L C 0.558 177.421 176.870 -0.012 0.000 0.980 217 L CA -0.458 54.378 54.840 -0.007 0.000 0.882 217 L CB 1.639 43.703 42.059 0.008 0.000 1.198 217 L HN -0.177 nan 8.230 nan 0.000 0.425 218 K N 1.556 121.944 120.400 -0.020 0.000 2.641 218 K HA -0.100 4.161 4.320 -0.098 0.000 0.195 218 K C 0.553 177.178 176.600 0.042 0.000 1.041 218 K CA 0.227 56.507 56.287 -0.012 0.000 0.937 218 K CB -0.243 32.254 32.500 -0.006 0.000 0.779 218 K HN 0.272 nan 8.250 nan 0.000 0.492 219 L N 1.773 123.024 121.223 0.047 0.000 2.737 219 L HA -0.128 4.153 4.340 -0.098 0.000 0.279 219 L C 0.865 177.798 176.870 0.105 0.000 1.200 219 L CA 1.259 56.134 54.840 0.058 0.000 0.952 219 L CB 0.308 42.393 42.059 0.043 0.000 1.240 219 L HN 0.088 nan 8.230 nan 0.000 0.486 220 T N 1.137 115.733 114.554 0.069 0.000 3.035 220 T HA -0.007 4.285 4.350 -0.098 0.000 0.259 220 T C 0.807 175.497 174.700 -0.018 0.000 1.078 220 T CA 1.285 63.419 62.100 0.057 0.000 1.132 220 T CB -0.165 68.726 68.868 0.038 0.000 0.900 220 T HN 0.779 nan 8.240 nan 0.000 0.480 221 T N 1.467 116.006 114.554 -0.025 0.000 3.390 221 T HA 0.338 4.629 4.350 -0.098 0.000 0.351 221 T C -2.926 171.738 174.700 -0.060 0.000 1.759 221 T CA -1.799 60.263 62.100 -0.063 0.000 1.561 221 T CB 0.750 69.591 68.868 -0.045 0.000 1.011 221 T HN 0.007 nan 8.240 nan 0.000 0.689 222 P HA 0.183 nan 4.420 nan 0.000 0.263 222 P C 0.103 177.360 177.300 -0.072 0.000 1.601 222 P CA -0.014 63.057 63.100 -0.047 0.000 1.161 222 P CB -0.009 31.681 31.700 -0.016 0.000 1.730 223 T N 2.305 116.843 114.554 -0.026 0.000 2.734 223 T HA -0.010 4.281 4.350 -0.098 0.000 0.314 223 T C 1.181 175.920 174.700 0.064 0.000 1.057 223 T CA 0.217 62.315 62.100 -0.004 0.000 1.047 223 T CB 0.377 69.272 68.868 0.045 0.000 0.991 223 T HN 0.282 nan 8.240 nan 0.000 0.540 224 Y N 0.978 121.339 120.300 0.102 0.000 2.097 224 Y HA -0.127 4.365 4.550 -0.098 0.000 0.282 224 Y C 2.779 178.742 175.900 0.106 0.000 1.152 224 Y CA 1.345 59.519 58.100 0.125 0.000 1.136 224 Y CB -0.765 37.757 38.460 0.103 0.000 0.975 224 Y HN 0.892 nan 8.280 nan 0.000 0.498 225 G N 0.091 109.055 108.800 0.273 0.000 2.597 225 G HA2 -0.387 3.514 3.960 -0.098 0.000 0.222 225 G HA3 -0.387 3.514 3.960 -0.098 0.000 0.222 225 G C 1.032 176.046 174.900 0.189 0.000 1.135 225 G CA 1.832 47.049 45.100 0.195 0.000 0.759 225 G HN 0.356 nan 8.290 nan 0.000 0.595 226 D N 0.427 120.917 120.400 0.150 0.000 2.088 226 D HA -0.076 4.506 4.640 -0.098 0.000 0.196 226 D C 2.696 179.079 176.300 0.138 0.000 0.983 226 D CA 0.575 54.632 54.000 0.094 0.000 0.846 226 D CB -0.806 40.020 40.800 0.042 0.000 0.992 226 D HN 0.226 nan 8.370 nan 0.000 0.448 227 L N 0.491 121.813 121.223 0.166 0.000 2.040 227 L HA -0.335 3.946 4.340 -0.098 0.000 0.228 227 L C 2.142 179.105 176.870 0.155 0.000 1.092 227 L CA 1.875 56.815 54.840 0.166 0.000 0.805 227 L CB -0.940 41.245 42.059 0.210 0.000 0.905 227 L HN 0.088 nan 8.230 nan 0.000 0.443 228 N N -1.022 117.789 118.700 0.185 0.000 2.037 228 N HA -0.257 4.424 4.740 -0.098 0.000 0.196 228 N C 1.817 177.396 175.510 0.115 0.000 1.034 228 N CA 1.594 54.724 53.050 0.133 0.000 0.861 228 N CB -0.672 37.895 38.487 0.133 0.000 1.039 228 N HN 0.405 nan 8.380 nan 0.000 0.427 229 H N 1.033 120.114 119.070 0.018 0.000 2.319 229 H HA -0.114 4.384 4.556 -0.096 0.000 0.297 229 H C 2.180 177.464 175.328 -0.074 0.000 1.097 229 H CA 1.663 57.694 56.048 -0.029 0.000 1.285 229 H CB -0.686 29.067 29.762 -0.015 0.000 1.368 229 H HN 0.346 nan 8.280 nan 0.000 0.495 230 L N 0.063 121.440 121.223 0.258 0.000 2.017 230 L HA -0.134 4.147 4.340 -0.098 0.000 0.208 230 L C 2.496 179.375 176.870 0.015 0.000 1.073 230 L CA 1.599 56.501 54.840 0.104 0.000 0.745 230 L CB -0.677 41.410 42.059 0.048 0.000 0.894 230 L HN 0.076 nan 8.230 nan 0.000 0.432 231 V N 0.956 120.891 119.914 0.035 0.000 2.231 231 V HA -0.337 3.724 4.120 -0.098 0.000 0.248 231 V C 2.859 178.904 176.094 -0.082 0.000 1.054 231 V CA 2.224 64.528 62.300 0.007 0.000 1.015 231 V CB -0.879 30.955 31.823 0.019 0.000 0.638 231 V HN 0.804 nan 8.190 nan 0.000 0.444 232 S N 0.926 116.560 115.700 -0.109 0.000 2.440 232 S HA -0.226 4.185 4.470 -0.098 0.000 0.240 232 S C 1.992 176.504 174.600 -0.147 0.000 1.014 232 S CA 1.399 59.512 58.200 -0.146 0.000 0.980 232 S CB -0.684 62.431 63.200 -0.142 0.000 0.775 232 S HN 0.655 nan 8.310 nan 0.000 0.499 233 A N 1.586 124.303 122.820 -0.172 0.000 1.930 233 A HA 0.006 4.268 4.320 -0.098 0.000 0.217 233 A C 2.384 179.920 177.584 -0.080 0.000 1.175 233 A CA 1.764 53.655 52.037 -0.244 0.000 0.627 233 A CB -1.211 17.495 19.000 -0.490 0.000 0.815 233 A HN 0.515 nan 8.150 nan 0.000 0.443 234 T N 0.553 115.103 114.554 -0.007 0.000 2.851 234 T HA -0.082 4.209 4.350 -0.098 0.000 0.262 234 T C 1.956 176.696 174.700 0.068 0.000 1.043 234 T CA 1.584 63.773 62.100 0.147 0.000 1.140 234 T CB -0.345 68.624 68.868 0.168 0.000 0.872 234 T HN 0.721 nan 8.240 nan 0.000 0.446 235 M N 1.591 121.133 119.600 -0.096 0.000 2.549 235 M HA 0.031 4.452 4.480 -0.098 0.000 0.260 235 M C 1.922 178.201 176.300 -0.036 0.000 1.076 235 M CA 1.265 56.417 55.300 -0.247 0.000 1.090 235 M CB -0.534 31.448 32.600 -1.030 0.000 1.418 235 M HN 0.142 nan 8.290 nan 0.000 0.486 236 S N 0.366 116.090 115.700 0.040 0.000 2.421 236 S HA 0.191 4.602 4.470 -0.098 0.000 0.224 236 S C 2.061 176.730 174.600 0.115 0.000 1.035 236 S CA 0.478 58.735 58.200 0.094 0.000 0.953 236 S CB -0.946 62.267 63.200 0.021 0.000 0.810 236 S HN 0.630 nan 8.310 nan 0.000 0.497 237 G N 2.075 110.961 108.800 0.144 0.000 2.408 237 G HA2 -0.043 3.858 3.960 -0.098 0.000 0.217 237 G HA3 -0.043 3.858 3.960 -0.098 0.000 0.217 237 G C 1.291 176.251 174.900 0.101 0.000 1.150 237 G CA 0.944 46.139 45.100 0.158 0.000 0.776 237 G HN 0.405 nan 8.290 nan 0.000 0.542 238 V N 1.036 120.996 119.914 0.077 0.000 2.245 238 V HA -0.144 3.918 4.120 -0.098 0.000 0.233 238 V C 2.768 178.897 176.094 0.058 0.000 1.028 238 V CA 2.239 64.565 62.300 0.043 0.000 0.991 238 V CB -1.280 30.535 31.823 -0.014 0.000 0.640 238 V HN 0.363 nan 8.190 nan 0.000 0.461 239 T N -0.304 114.297 114.554 0.078 0.000 4.341 239 T HA -0.234 4.058 4.350 -0.098 0.000 0.204 239 T C 1.836 176.557 174.700 0.036 0.000 1.078 239 T CA 2.302 64.445 62.100 0.071 0.000 1.921 239 T CB -0.824 68.138 68.868 0.157 0.000 1.129 239 T HN 0.698 nan 8.240 nan 0.000 0.308 240 T N 0.703 115.314 114.554 0.096 0.000 2.759 240 T HA -0.369 3.922 4.350 -0.098 0.000 0.247 240 T C 2.158 176.740 174.700 -0.196 0.000 1.131 240 T CA 2.797 64.916 62.100 0.032 0.000 1.135 240 T CB -1.435 67.580 68.868 0.245 0.000 0.825 240 T HN 0.602 nan 8.240 nan 0.000 0.483 241 C N 0.892 120.156 119.300 -0.061 0.000 2.359 241 C HA -0.093 4.308 4.460 -0.098 0.000 0.279 241 C C 2.723 177.742 174.990 0.048 0.000 1.191 241 C CA 1.686 60.722 59.018 0.029 0.000 1.764 241 C CB -1.699 26.117 27.740 0.127 0.000 2.026 241 C HN 0.766 nan 8.230 nan 0.000 0.442 242 L N 0.507 121.760 121.223 0.049 0.000 2.450 242 L HA -0.092 4.189 4.340 -0.098 0.000 0.225 242 L C 1.753 178.641 176.870 0.030 0.000 1.145 242 L CA 0.992 55.868 54.840 0.060 0.000 0.801 242 L CB -0.471 41.613 42.059 0.041 0.000 0.924 242 L HN 0.437 nan 8.230 nan 0.000 0.447 243 R N -0.572 119.892 120.500 -0.061 0.000 2.547 243 R HA 0.202 4.484 4.340 -0.098 0.000 0.258 243 R C -0.679 175.604 176.300 -0.029 0.000 1.115 243 R CA -0.001 56.046 56.100 -0.088 0.000 1.152 243 R CB -0.607 29.585 30.300 -0.181 0.000 1.221 243 R HN -0.017 nan 8.270 nan 0.000 0.539 244 F N -0.208 119.764 119.950 0.038 0.000 2.618 244 F HA 0.538 5.013 4.527 -0.086 0.000 0.332 244 F C -1.720 174.094 175.800 0.024 0.000 1.061 244 F CA -3.045 54.976 58.000 0.034 0.000 0.974 244 F CB 1.032 40.054 39.000 0.036 0.000 1.310 244 F HN -0.157 nan 8.300 nan 0.000 0.491 245 P HA 0.539 nan 4.420 nan 0.000 0.277 245 P C -0.962 176.391 177.300 0.089 0.000 1.276 245 P CA -0.262 62.900 63.100 0.103 0.000 0.788 245 P CB 0.699 32.425 31.700 0.043 0.000 1.114 246 G N -1.320 107.513 108.800 0.054 0.000 2.404 246 G HA2 0.102 4.003 3.960 -0.098 0.000 0.298 246 G HA3 0.102 4.003 3.960 -0.098 0.000 0.298 246 G C -0.030 174.887 174.900 0.028 0.000 1.577 246 G CA -0.469 44.659 45.100 0.047 0.000 0.847 246 G HN 0.255 nan 8.290 nan 0.000 0.598 247 Q N -0.732 119.077 119.800 0.016 0.000 2.084 247 Q HA -0.074 4.208 4.340 -0.098 0.000 0.202 247 Q C 0.980 176.987 176.000 0.011 0.000 0.978 247 Q CA 1.124 56.930 55.803 0.005 0.000 0.844 247 Q CB 0.134 28.866 28.738 -0.010 0.000 0.898 247 Q HN 0.501 nan 8.270 nan 0.000 0.426 248 L N 2.104 123.339 121.223 0.021 0.000 2.454 248 L HA 0.249 4.530 4.340 -0.098 0.000 0.258 248 L C -1.118 175.779 176.870 0.046 0.000 1.025 248 L CA -0.507 54.350 54.840 0.027 0.000 0.901 248 L CB 0.776 42.849 42.059 0.024 0.000 1.210 248 L HN 0.063 nan 8.230 nan 0.000 0.457 249 N N 3.527 122.254 118.700 0.044 0.000 2.489 249 N HA 0.885 5.566 4.740 -0.098 0.000 0.284 249 N C -0.560 174.975 175.510 0.042 0.000 1.158 249 N CA -0.209 52.874 53.050 0.055 0.000 0.965 249 N CB 1.896 40.420 38.487 0.062 0.000 1.195 249 N HN 0.466 nan 8.380 nan 0.000 0.506 250 A N 0.026 122.872 122.820 0.044 0.000 2.470 250 A HA 0.769 5.030 4.320 -0.098 0.000 0.271 250 A C -1.639 175.959 177.584 0.023 0.000 1.269 250 A CA -0.520 51.534 52.037 0.029 0.000 0.828 250 A CB 1.024 20.041 19.000 0.029 0.000 1.374 250 A HN 0.985 nan 8.150 nan 0.000 0.454 251 D N -1.126 119.282 120.400 0.013 0.000 2.745 251 D HA 0.208 4.789 4.640 -0.098 0.000 0.221 251 D C 0.554 176.859 176.300 0.009 0.000 1.237 251 D CA -0.530 53.473 54.000 0.004 0.000 0.781 251 D CB 0.334 41.127 40.800 -0.011 0.000 1.575 251 D HN 0.432 nan 8.370 nan 0.000 0.482 252 L N 0.594 121.827 121.223 0.017 0.000 2.425 252 L HA -0.419 3.862 4.340 -0.098 0.000 0.231 252 L C 2.655 179.545 176.870 0.034 0.000 1.140 252 L CA 2.493 57.358 54.840 0.041 0.000 0.856 252 L CB -0.915 41.161 42.059 0.028 0.000 0.960 252 L HN 0.568 nan 8.230 nan 0.000 0.446 253 R N -0.430 120.077 120.500 0.011 0.000 2.088 253 R HA -0.153 4.128 4.340 -0.098 0.000 0.232 253 R C 2.269 178.570 176.300 0.001 0.000 1.136 253 R CA 1.613 57.716 56.100 0.005 0.000 0.926 253 R CB -0.335 29.962 30.300 -0.006 0.000 0.837 253 R HN 0.395 nan 8.270 nan 0.000 0.429 254 K N 0.618 121.017 120.400 -0.002 0.000 2.049 254 K HA -0.245 4.016 4.320 -0.098 0.000 0.219 254 K C 2.139 178.731 176.600 -0.013 0.000 1.056 254 K CA 1.655 57.938 56.287 -0.006 0.000 0.946 254 K CB -0.657 31.844 32.500 0.001 0.000 0.723 254 K HN 0.061 nan 8.250 nan 0.000 0.453 255 L N 0.704 121.924 121.223 -0.005 0.000 2.043 255 L HA -0.234 4.047 4.340 -0.098 0.000 0.212 255 L C 2.572 179.421 176.870 -0.034 0.000 1.075 255 L CA 2.125 56.951 54.840 -0.023 0.000 0.752 255 L CB -0.849 41.224 42.059 0.022 0.000 0.891 255 L HN 0.265 nan 8.230 nan 0.000 0.432 256 A N -1.116 121.710 122.820 0.010 0.000 1.855 256 A HA -0.064 4.198 4.320 -0.098 0.000 0.213 256 A C 2.037 179.613 177.584 -0.014 0.000 1.195 256 A CA 1.346 53.397 52.037 0.023 0.000 0.610 256 A CB -0.819 18.203 19.000 0.036 0.000 0.837 256 A HN 0.183 nan 8.150 nan 0.000 0.444 257 V N 1.190 121.091 119.914 -0.021 0.000 3.541 257 V HA -0.071 3.990 4.120 -0.098 0.000 0.272 257 V C 1.208 177.275 176.094 -0.045 0.000 1.215 257 V CA 1.412 63.691 62.300 -0.035 0.000 1.176 257 V CB -1.117 30.690 31.823 -0.027 0.000 0.854 257 V HN 0.546 nan 8.190 nan 0.000 0.496 258 N N -0.927 117.742 118.700 -0.051 0.000 2.168 258 N HA 0.273 4.955 4.740 -0.098 0.000 0.216 258 N C 1.321 176.786 175.510 -0.075 0.000 1.259 258 N CA 0.195 53.211 53.050 -0.056 0.000 0.902 258 N CB 0.837 39.296 38.487 -0.048 0.000 1.079 258 N HN 0.403 nan 8.380 nan 0.000 0.507 259 M N 0.599 120.145 119.600 -0.091 0.000 2.379 259 M HA 0.181 4.603 4.480 -0.098 0.000 0.265 259 M C 0.339 176.635 176.300 -0.007 0.000 1.095 259 M CA 0.380 55.609 55.300 -0.118 0.000 1.075 259 M CB 1.168 33.561 32.600 -0.345 0.000 1.443 259 M HN -0.178 nan 8.290 nan 0.000 0.519 260 V N -1.063 118.838 119.914 -0.022 0.000 2.275 260 V HA 0.368 4.430 4.120 -0.098 0.000 0.272 260 V C -2.271 173.709 176.094 -0.191 0.000 1.028 260 V CA -1.325 60.937 62.300 -0.062 0.000 0.810 260 V CB 0.267 32.045 31.823 -0.076 0.000 1.043 260 V HN 0.021 nan 8.190 nan 0.000 0.453 261 P HA 0.186 nan 4.420 nan 0.000 0.218 261 P C -0.198 176.563 177.300 -0.898 0.000 1.152 261 P CA 0.932 63.723 63.100 -0.515 0.000 0.826 261 P CB 0.099 31.596 31.700 -0.338 0.000 0.790 262 F N -0.668 119.118 119.950 -0.273 0.000 2.539 262 F HA 0.329 4.799 4.527 -0.095 0.000 0.328 262 F C -1.438 174.124 175.800 -0.396 0.000 1.148 262 F CA -2.375 55.476 58.000 -0.248 0.000 0.940 262 F CB 1.456 40.408 39.000 -0.080 0.000 1.194 262 F HN -0.176 nan 8.300 nan 0.000 0.438 263 P HA -0.350 nan 4.420 nan 0.000 0.224 263 P C 1.368 178.611 177.300 -0.096 0.000 1.156 263 P CA 1.328 64.377 63.100 -0.085 0.000 0.839 263 P CB 0.249 31.942 31.700 -0.012 0.000 0.758 264 R N -0.557 119.900 120.500 -0.072 0.000 2.134 264 R HA -0.165 4.116 4.340 -0.098 0.000 0.248 264 R C 2.260 178.525 176.300 -0.057 0.000 1.143 264 R CA 1.893 58.014 56.100 0.035 0.000 0.957 264 R CB -1.499 28.969 30.300 0.280 0.000 0.867 264 R HN 0.493 nan 8.270 nan 0.000 0.441 265 L N -5.256 115.868 121.223 -0.165 0.000 1.655 265 L HA -0.142 4.140 4.340 -0.098 0.000 0.501 265 L C -0.604 176.081 176.870 -0.308 0.000 0.746 265 L CA 1.619 56.290 54.840 -0.281 0.000 2.829 265 L CB -0.855 40.975 42.059 -0.380 0.000 0.948 265 L HN 0.544 nan 8.230 nan 0.000 0.662 266 H N 0.612 119.436 119.070 -0.409 0.000 3.937 266 H HA -0.056 4.442 4.556 -0.097 0.000 0.250 266 H C -1.027 173.876 175.328 -0.708 0.000 0.600 266 H CA 0.974 56.914 56.048 -0.179 0.000 0.716 266 H CB -0.593 29.253 29.762 0.141 0.000 1.183 266 H HN 0.319 nan 8.280 nan 0.000 0.290 267 F N 2.447 122.383 119.950 -0.023 0.000 2.492 267 F HA 0.539 5.013 4.527 -0.089 0.000 0.327 267 F C 0.364 176.018 175.800 -0.244 0.000 1.079 267 F CA -0.705 57.065 58.000 -0.384 0.000 0.967 267 F CB 0.802 39.785 39.000 -0.028 0.000 1.169 267 F HN 0.233 nan 8.300 nan 0.000 0.472 268 F N 0.426 120.368 119.950 -0.013 0.000 2.561 268 F HA 0.764 5.225 4.527 -0.110 0.000 0.384 268 F C -0.125 175.671 175.800 -0.007 0.000 1.131 268 F CA -1.379 56.585 58.000 -0.061 0.000 1.133 268 F CB 1.209 40.112 39.000 -0.161 0.000 1.506 268 F HN 0.091 nan 8.300 nan 0.000 0.499 269 M N 2.470 122.218 119.600 0.246 0.000 2.164 269 M HA 0.268 4.690 4.480 -0.098 0.000 0.260 269 M C -3.071 173.370 176.300 0.236 0.000 0.974 269 M CA -1.675 53.737 55.300 0.188 0.000 1.020 269 M CB 1.950 34.612 32.600 0.103 0.000 1.903 269 M HN 0.053 nan 8.290 nan 0.000 0.469 270 P HA 0.423 nan 4.420 nan 0.000 0.275 270 P C -0.321 177.152 177.300 0.287 0.000 1.228 270 P CA 0.059 63.330 63.100 0.285 0.000 0.786 270 P CB 1.505 33.389 31.700 0.307 0.000 0.927 271 G N 1.709 110.700 108.800 0.320 0.000 2.740 271 G HA2 0.468 4.369 3.960 -0.098 0.000 0.296 271 G HA3 0.468 4.369 3.960 -0.098 0.000 0.296 271 G C -1.843 173.198 174.900 0.234 0.000 1.439 271 G CA -0.353 44.898 45.100 0.251 0.000 1.066 271 G HN 0.359 nan 8.290 nan 0.000 0.527 272 F N 2.127 122.110 119.950 0.055 0.000 2.380 272 F HA 0.677 5.143 4.527 -0.101 0.000 0.321 272 F C 1.141 176.945 175.800 0.007 0.000 1.103 272 F CA 0.211 58.234 58.000 0.038 0.000 1.067 272 F CB 1.966 40.996 39.000 0.050 0.000 1.265 272 F HN 0.607 nan 8.300 nan 0.000 0.517 273 A N 2.416 124.864 122.820 -0.619 0.000 2.109 273 A HA 0.302 4.564 4.320 -0.098 0.000 0.220 273 A C -2.081 175.447 177.584 -0.094 0.000 1.613 273 A CA 0.003 51.839 52.037 -0.336 0.000 0.620 273 A CB -1.669 17.097 19.000 -0.390 0.000 1.212 273 A HN 0.564 nan 8.150 nan 0.000 0.508 274 P HA 0.242 nan 4.420 nan 0.000 0.263 274 P C -1.085 176.368 177.300 0.255 0.000 1.247 274 P CA 0.379 63.545 63.100 0.111 0.000 0.876 274 P CB 0.242 32.017 31.700 0.125 0.000 0.928 275 L N 4.530 125.861 121.223 0.179 0.000 2.679 275 L HA 0.288 4.569 4.340 -0.098 0.000 0.238 275 L C 0.234 177.160 176.870 0.093 0.000 1.330 275 L CA -0.083 54.858 54.840 0.169 0.000 0.935 275 L CB -0.127 42.029 42.059 0.162 0.000 1.243 275 L HN 0.232 nan 8.230 nan 0.000 0.484 276 T N -2.042 112.567 114.554 0.092 0.000 2.888 276 T HA 0.632 4.923 4.350 -0.098 0.000 0.284 276 T C 0.440 175.172 174.700 0.053 0.000 1.017 276 T CA -0.565 61.575 62.100 0.067 0.000 1.022 276 T CB 1.495 70.414 68.868 0.085 0.000 1.013 276 T HN 0.428 nan 8.240 nan 0.000 0.465 277 S N 2.713 118.436 115.700 0.037 0.000 2.566 277 S HA 0.163 4.575 4.470 -0.098 0.000 0.280 277 S C 1.234 175.856 174.600 0.036 0.000 1.343 277 S CA -0.878 57.338 58.200 0.027 0.000 1.036 277 S CB 0.618 63.829 63.200 0.018 0.000 0.866 277 S HN 0.921 nan 8.310 nan 0.000 0.526 278 R N 1.845 122.360 120.500 0.026 0.000 2.309 278 R HA -0.125 4.156 4.340 -0.098 0.000 0.159 278 R C 2.160 178.479 176.300 0.033 0.000 0.734 278 R CA 1.780 57.897 56.100 0.028 0.000 1.244 278 R CB -1.518 28.793 30.300 0.019 0.000 0.574 278 R HN 0.882 nan 8.270 nan 0.000 0.582 279 G N 0.329 109.145 108.800 0.027 0.000 2.988 279 G HA2 -0.420 3.482 3.960 -0.098 0.000 0.204 279 G HA3 -0.420 3.482 3.960 -0.098 0.000 0.204 279 G C 1.399 176.319 174.900 0.033 0.000 1.378 279 G CA 2.525 47.640 45.100 0.025 0.000 0.781 279 G HN 0.745 nan 8.290 nan 0.000 0.738 280 S N -0.000 115.722 115.700 0.037 0.000 2.489 280 S HA -0.430 3.981 4.470 -0.098 0.000 0.261 280 S C 2.114 176.771 174.600 0.095 0.000 1.059 280 S CA 2.876 61.110 58.200 0.056 0.000 1.372 280 S CB -1.188 62.046 63.200 0.058 0.000 1.253 280 S HN 0.581 nan 8.310 nan 0.000 0.432 281 Q N 1.892 121.759 119.800 0.113 0.000 2.318 281 Q HA -0.272 4.010 4.340 -0.098 0.000 0.216 281 Q C 1.597 177.718 176.000 0.201 0.000 1.004 281 Q CA 2.129 58.028 55.803 0.161 0.000 0.932 281 Q CB -1.074 27.718 28.738 0.090 0.000 0.946 281 Q HN 0.858 nan 8.270 nan 0.000 0.419 282 Q N -0.379 119.489 119.800 0.112 0.000 1.961 282 Q HA -0.212 4.069 4.340 -0.098 0.000 0.109 282 Q C -0.221 175.807 176.000 0.046 0.000 0.857 282 Q CA 0.314 56.163 55.803 0.076 0.000 1.015 282 Q CB -0.760 27.999 28.738 0.035 0.000 1.528 282 Q HN 0.604 nan 8.270 nan 0.000 0.347 283 Y N 1.972 122.282 120.300 0.018 0.000 2.475 283 Y HA -0.060 4.431 4.550 -0.098 0.000 0.289 283 Y C 1.055 176.965 175.900 0.016 0.000 1.121 283 Y CA 1.427 59.535 58.100 0.015 0.000 1.257 283 Y CB 0.527 38.995 38.460 0.013 0.000 1.026 283 Y HN 0.548 nan 8.280 nan 0.000 0.555 284 R N -1.824 118.752 120.500 0.126 0.000 3.977 284 R HA -0.220 4.062 4.340 -0.098 0.000 0.428 284 R C 0.488 176.859 176.300 0.119 0.000 1.079 284 R CA 0.785 56.934 56.100 0.082 0.000 1.269 284 R CB -2.811 27.498 30.300 0.016 0.000 1.856 284 R HN 0.273 nan 8.270 nan 0.000 0.551 285 A N 1.840 124.786 122.820 0.210 0.000 2.898 285 A HA 0.365 4.626 4.320 -0.098 0.000 0.288 285 A C 1.208 178.855 177.584 0.105 0.000 1.771 285 A CA 0.294 52.434 52.037 0.172 0.000 1.383 285 A CB -0.478 18.629 19.000 0.179 0.000 1.028 285 A HN 0.322 nan 8.150 nan 0.000 0.595 286 L N 1.796 123.068 121.223 0.082 0.000 3.439 286 L HA 0.073 4.354 4.340 -0.098 0.000 0.313 286 L C 1.519 178.423 176.870 0.057 0.000 1.292 286 L CA -0.089 54.792 54.840 0.068 0.000 1.020 286 L CB 0.050 42.148 42.059 0.066 0.000 1.424 286 L HN 0.559 nan 8.230 nan 0.000 0.612 287 T N -0.097 114.487 114.554 0.050 0.000 2.699 287 T HA -0.146 4.145 4.350 -0.098 0.000 0.268 287 T C 1.541 176.259 174.700 0.030 0.000 1.036 287 T CA 2.043 64.162 62.100 0.033 0.000 1.147 287 T CB 0.294 69.178 68.868 0.027 0.000 0.862 287 T HN 0.263 nan 8.240 nan 0.000 0.446 288 V N -1.418 118.525 119.914 0.048 0.000 4.880 288 V HA -0.070 3.991 4.120 -0.098 0.000 0.164 288 V C -1.975 174.171 176.094 0.087 0.000 1.475 288 V CA 0.212 62.554 62.300 0.070 0.000 1.031 288 V CB -1.064 30.765 31.823 0.011 0.000 0.797 288 V HN 0.116 nan 8.190 nan 0.000 0.659 289 P HA -0.110 nan 4.420 nan 0.000 0.223 289 P C 1.011 178.343 177.300 0.054 0.000 1.144 289 P CA 1.649 64.778 63.100 0.049 0.000 0.783 289 P CB 0.116 31.831 31.700 0.024 0.000 0.771 290 E N -0.925 119.309 120.200 0.056 0.000 2.158 290 E HA -0.052 4.239 4.350 -0.098 0.000 0.191 290 E C 1.801 178.433 176.600 0.053 0.000 0.982 290 E CA 0.648 57.076 56.400 0.047 0.000 0.823 290 E CB -0.831 28.899 29.700 0.049 0.000 0.766 290 E HN 0.150 nan 8.360 nan 0.000 0.468 291 L N 0.481 121.754 121.223 0.083 0.000 2.072 291 L HA -0.096 4.185 4.340 -0.098 0.000 0.205 291 L C 2.513 179.430 176.870 0.079 0.000 1.079 291 L CA 1.950 56.835 54.840 0.074 0.000 0.752 291 L CB -1.068 41.071 42.059 0.135 0.000 0.906 291 L HN 0.289 nan 8.230 nan 0.000 0.436 292 T N -3.287 111.360 114.554 0.154 0.000 2.867 292 T HA -0.234 4.057 4.350 -0.098 0.000 0.268 292 T C 1.814 176.598 174.700 0.141 0.000 1.057 292 T CA 1.176 63.399 62.100 0.205 0.000 1.136 292 T CB -0.265 68.728 68.868 0.208 0.000 0.874 292 T HN 0.243 nan 8.240 nan 0.000 0.466 293 Q N 1.594 121.440 119.800 0.076 0.000 2.002 293 Q HA -0.162 4.119 4.340 -0.098 0.000 0.204 293 Q C 2.313 178.329 176.000 0.027 0.000 0.988 293 Q CA 2.297 58.125 55.803 0.043 0.000 0.843 293 Q CB -0.793 27.958 28.738 0.020 0.000 0.908 293 Q HN 0.712 nan 8.270 nan 0.000 0.420 294 Q N -0.255 119.549 119.800 0.006 0.000 1.565 294 Q HA -0.212 4.069 4.340 -0.098 0.000 0.499 294 Q C 1.943 177.885 176.000 -0.097 0.000 0.982 294 Q CA 2.722 58.506 55.803 -0.031 0.000 0.894 294 Q CB -0.407 28.315 28.738 -0.027 0.000 0.939 294 Q HN 0.553 nan 8.270 nan 0.000 0.381 295 M N -0.997 118.498 119.600 -0.175 0.000 2.252 295 M HA -0.299 4.122 4.480 -0.098 0.000 0.246 295 M C 1.790 177.627 176.300 -0.772 0.000 1.064 295 M CA 1.846 56.871 55.300 -0.459 0.000 1.053 295 M CB -0.872 31.435 32.600 -0.488 0.000 1.341 295 M HN 0.286 nan 8.290 nan 0.000 0.404 296 F N 0.225 119.898 119.950 -0.461 0.000 2.773 296 F HA 0.086 4.555 4.527 -0.097 0.000 0.304 296 F C 1.088 176.755 175.800 -0.221 0.000 1.129 296 F CA -0.206 57.544 58.000 -0.418 0.000 1.378 296 F CB -0.205 38.636 39.000 -0.266 0.000 1.095 296 F HN 0.102 nan 8.300 nan 0.000 0.565 297 D N -0.293 120.074 120.400 -0.055 0.000 2.387 297 D HA 0.351 4.932 4.640 -0.098 0.000 0.251 297 D C 1.165 177.439 176.300 -0.043 0.000 1.141 297 D CA 0.391 54.382 54.000 -0.015 0.000 0.987 297 D CB 1.508 42.295 40.800 -0.021 0.000 1.116 297 D HN 0.082 nan 8.370 nan 0.000 0.491 298 A N 1.959 124.765 122.820 -0.023 0.000 1.836 298 A HA -0.070 4.191 4.320 -0.098 0.000 0.212 298 A C 0.530 178.094 177.584 -0.034 0.000 1.243 298 A CA 1.037 53.052 52.037 -0.036 0.000 0.620 298 A CB -0.821 18.157 19.000 -0.037 0.000 0.889 298 A HN 0.655 nan 8.150 nan 0.000 0.463 299 K N 0.633 121.018 120.400 -0.025 0.000 2.591 299 K HA -0.113 4.148 4.320 -0.098 0.000 0.280 299 K C 0.059 176.646 176.600 -0.021 0.000 0.964 299 K CA 0.989 57.267 56.287 -0.016 0.000 1.014 299 K CB -0.137 32.352 32.500 -0.017 0.000 0.877 299 K HN 0.804 nan 8.250 nan 0.000 0.502 300 N N -0.439 118.259 118.700 -0.003 0.000 2.984 300 N HA -0.115 4.567 4.740 -0.098 0.000 0.199 300 N C -1.039 174.480 175.510 0.016 0.000 0.934 300 N CA 0.178 53.230 53.050 0.004 0.000 1.043 300 N CB -0.290 38.180 38.487 -0.028 0.000 1.015 300 N HN 0.473 nan 8.380 nan 0.000 0.557 301 M N 1.937 121.548 119.600 0.018 0.000 2.055 301 M HA 0.275 4.696 4.480 -0.098 0.000 0.347 301 M C 1.445 177.784 176.300 0.065 0.000 1.123 301 M CA -0.049 55.286 55.300 0.057 0.000 1.035 301 M CB 0.479 33.103 32.600 0.041 0.000 1.484 301 M HN 0.150 nan 8.290 nan 0.000 0.428 302 M N 1.139 120.799 119.600 0.099 0.000 2.419 302 M HA -0.165 4.256 4.480 -0.098 0.000 0.260 302 M C 1.164 177.497 176.300 0.056 0.000 1.073 302 M CA 0.920 56.272 55.300 0.087 0.000 1.056 302 M CB -0.432 32.244 32.600 0.126 0.000 1.394 302 M HN 0.714 nan 8.290 nan 0.000 0.444 303 A N -0.111 122.736 122.820 0.045 0.000 2.310 303 A HA 0.510 4.771 4.320 -0.098 0.000 0.260 303 A C 1.312 178.880 177.584 -0.026 0.000 1.112 303 A CA 0.318 52.353 52.037 -0.004 0.000 0.804 303 A CB 0.203 19.183 19.000 -0.033 0.000 1.081 303 A HN 0.373 nan 8.150 nan 0.000 0.499 304 A N -0.524 122.260 122.820 -0.060 0.000 1.887 304 A HA 0.179 4.440 4.320 -0.098 0.000 0.212 304 A C 1.516 179.066 177.584 -0.056 0.000 1.198 304 A CA 1.153 53.159 52.037 -0.052 0.000 0.628 304 A CB -1.436 17.525 19.000 -0.064 0.000 0.847 304 A HN 1.599 nan 8.150 nan 0.000 0.449 305 C N 1.097 120.339 119.300 -0.096 0.000 2.745 305 C HA 0.471 4.872 4.460 -0.098 0.000 0.387 305 C C -0.362 174.586 174.990 -0.071 0.000 1.312 305 C CA -0.713 58.250 59.018 -0.092 0.000 2.204 305 C CB -0.569 27.072 27.740 -0.166 0.000 2.686 305 C HN 0.637 nan 8.230 nan 0.000 0.705 306 D N 1.061 121.435 120.400 -0.043 0.000 2.303 306 D HA 0.437 5.019 4.640 -0.098 0.000 0.236 306 D C -2.253 173.980 176.300 -0.112 0.000 1.068 306 D CA -1.709 52.254 54.000 -0.062 0.000 0.830 306 D CB 1.025 41.793 40.800 -0.053 0.000 1.109 306 D HN 0.235 nan 8.370 nan 0.000 0.496 307 P HA -0.267 nan 4.420 nan 0.000 0.218 307 P C 1.293 178.363 177.300 -0.383 0.000 1.154 307 P CA 1.062 64.004 63.100 -0.263 0.000 0.872 307 P CB 0.168 31.841 31.700 -0.046 0.000 0.790 308 R N -1.399 118.851 120.500 -0.416 0.000 2.371 308 R HA -0.177 4.105 4.340 -0.098 0.000 0.226 308 R C 1.331 177.437 176.300 -0.324 0.000 1.132 308 R CA 1.096 56.822 56.100 -0.622 0.000 1.027 308 R CB -0.637 29.504 30.300 -0.264 0.000 0.848 308 R HN 0.404 nan 8.270 nan 0.000 0.479 309 H N -1.549 117.370 119.070 -0.253 0.000 2.505 309 H HA 0.257 4.754 4.556 -0.098 0.000 0.289 309 H C -0.355 174.895 175.328 -0.130 0.000 1.052 309 H CA -0.176 55.788 56.048 -0.140 0.000 1.156 309 H CB 0.815 30.506 29.762 -0.119 0.000 1.507 309 H HN 0.282 nan 8.280 nan 0.000 0.548 310 G N 0.559 109.329 108.800 -0.051 0.000 2.318 310 G HA2 0.047 3.949 3.960 -0.098 0.000 0.306 310 G HA3 0.047 3.949 3.960 -0.098 0.000 0.306 310 G C -0.932 173.934 174.900 -0.056 0.000 1.696 310 G CA -1.115 43.962 45.100 -0.038 0.000 0.905 310 G HN 0.030 nan 8.290 nan 0.000 0.700 311 R N -0.115 120.454 120.500 0.115 0.000 2.973 311 R HA 0.089 4.371 4.340 -0.098 0.000 0.277 311 R C -0.654 175.721 176.300 0.125 0.000 1.000 311 R CA 0.452 56.693 56.100 0.234 0.000 1.175 311 R CB 0.090 30.561 30.300 0.285 0.000 1.113 311 R HN 0.534 nan 8.270 nan 0.000 0.495 312 Y N -0.895 119.466 120.300 0.101 0.000 2.549 312 Y HA 0.256 4.746 4.550 -0.100 0.000 0.339 312 Y C 1.380 177.362 175.900 0.136 0.000 1.053 312 Y CA -0.622 57.529 58.100 0.086 0.000 1.105 312 Y CB 1.319 39.786 38.460 0.011 0.000 1.258 312 Y HN 0.262 nan 8.280 nan 0.000 0.478 313 L N -0.432 120.956 121.223 0.275 0.000 2.445 313 L HA 0.307 4.588 4.340 -0.098 0.000 0.207 313 L C 0.128 177.062 176.870 0.106 0.000 1.053 313 L CA 0.677 55.590 54.840 0.121 0.000 0.841 313 L CB 0.440 42.620 42.059 0.202 0.000 1.074 313 L HN 0.545 nan 8.230 nan 0.000 0.479 314 T N -0.327 114.334 114.554 0.177 0.000 2.868 314 T HA 0.638 4.929 4.350 -0.098 0.000 0.306 314 T C -1.176 173.597 174.700 0.121 0.000 1.224 314 T CA -0.286 61.880 62.100 0.109 0.000 1.012 314 T CB 3.148 72.013 68.868 -0.004 0.000 1.221 314 T HN -0.258 nan 8.240 nan 0.000 0.499 315 V N 0.941 120.900 119.914 0.075 0.000 3.012 315 V HA 0.865 4.927 4.120 -0.098 0.000 0.307 315 V C -1.107 174.947 176.094 -0.067 0.000 1.166 315 V CA -0.925 61.361 62.300 -0.024 0.000 0.974 315 V CB 2.066 34.053 31.823 0.274 0.000 1.040 315 V HN 1.111 nan 8.190 nan 0.000 0.428 316 A N 2.767 125.454 122.820 -0.221 0.000 2.605 316 A HA 0.824 5.086 4.320 -0.098 0.000 0.293 316 A C -0.090 177.437 177.584 -0.096 0.000 1.216 316 A CA 0.008 51.974 52.037 -0.118 0.000 0.742 316 A CB 0.963 19.864 19.000 -0.166 0.000 1.170 316 A HN 1.478 nan 8.150 nan 0.000 0.443 317 A N 2.245 125.082 122.820 0.027 0.000 2.539 317 A HA 0.519 4.780 4.320 -0.098 0.000 0.306 317 A C 0.028 177.540 177.584 -0.120 0.000 1.392 317 A CA -0.155 51.813 52.037 -0.116 0.000 1.060 317 A CB -0.354 18.575 19.000 -0.118 0.000 1.134 317 A HN 1.068 nan 8.150 nan 0.000 0.542 318 V N 4.859 124.697 119.914 -0.127 0.000 2.267 318 V HA 0.157 4.218 4.120 -0.098 0.000 0.254 318 V C -0.286 175.801 176.094 -0.013 0.000 1.144 318 V CA -0.109 62.193 62.300 0.003 0.000 0.992 318 V CB -1.464 30.368 31.823 0.015 0.000 1.199 318 V HN 0.633 nan 8.190 nan 0.000 0.493 319 F N 3.582 123.553 119.950 0.036 0.000 2.406 319 F HA 0.539 5.006 4.527 -0.100 0.000 0.327 319 F C 1.138 176.955 175.800 0.027 0.000 1.153 319 F CA -0.597 57.413 58.000 0.016 0.000 1.218 319 F CB 0.657 39.667 39.000 0.018 0.000 1.215 319 F HN 0.449 nan 8.300 nan 0.000 0.570 320 R N 0.827 121.460 120.500 0.222 0.000 2.984 320 R HA 0.631 4.912 4.340 -0.098 0.000 0.252 320 R C -1.115 175.250 176.300 0.107 0.000 1.842 320 R CA -0.729 55.462 56.100 0.152 0.000 1.389 320 R CB 0.836 31.229 30.300 0.155 0.000 1.454 320 R HN 0.895 nan 8.270 nan 0.000 0.578 321 G N 2.066 110.916 108.800 0.084 0.000 2.387 321 G HA2 0.118 4.019 3.960 -0.098 0.000 0.309 321 G HA3 0.118 4.019 3.960 -0.098 0.000 0.309 321 G C -1.005 173.907 174.900 0.020 0.000 1.641 321 G CA -1.045 44.083 45.100 0.046 0.000 0.904 321 G HN 0.235 nan 8.290 nan 0.000 0.661 322 R N 1.771 122.271 120.500 -0.001 0.000 2.526 322 R HA 0.110 4.392 4.340 -0.098 0.000 0.319 322 R C 0.610 176.892 176.300 -0.030 0.000 0.888 322 R CA 0.894 56.984 56.100 -0.018 0.000 1.127 322 R CB -0.275 30.013 30.300 -0.019 0.000 0.888 322 R HN 0.777 nan 8.270 nan 0.000 0.410 323 M N -0.474 119.093 119.600 -0.055 0.000 2.721 323 M HA 0.259 4.681 4.480 -0.098 0.000 0.271 323 M C -0.605 175.638 176.300 -0.095 0.000 1.259 323 M CA -0.863 54.386 55.300 -0.084 0.000 0.835 323 M CB 1.937 34.453 32.600 -0.140 0.000 1.689 323 M HN 0.253 nan 8.290 nan 0.000 0.470 324 S N 0.977 116.620 115.700 -0.096 0.000 2.455 324 S HA 0.277 4.689 4.470 -0.098 0.000 0.278 324 S C 0.651 175.185 174.600 -0.109 0.000 1.216 324 S CA -0.432 57.717 58.200 -0.085 0.000 1.055 324 S CB 0.370 63.530 63.200 -0.066 0.000 0.939 324 S HN 0.702 nan 8.310 nan 0.000 0.494 325 M N 4.212 123.758 119.600 -0.091 0.000 2.706 325 M HA 0.004 4.425 4.480 -0.098 0.000 0.253 325 M C 1.657 177.909 176.300 -0.080 0.000 1.063 325 M CA 1.134 56.380 55.300 -0.090 0.000 1.067 325 M CB -0.713 31.851 32.600 -0.059 0.000 1.423 325 M HN 0.805 nan 8.290 nan 0.000 0.530 326 K N 0.675 121.031 120.400 -0.074 0.000 2.172 326 K HA -0.019 4.243 4.320 -0.098 0.000 0.203 326 K C 1.526 178.084 176.600 -0.070 0.000 1.040 326 K CA 1.375 57.626 56.287 -0.061 0.000 0.974 326 K CB -0.333 32.139 32.500 -0.047 0.000 0.857 326 K HN 0.441 nan 8.250 nan 0.000 0.464 327 E N 0.572 120.725 120.200 -0.079 0.000 2.478 327 E HA -0.058 4.233 4.350 -0.098 0.000 0.198 327 E C 1.135 177.670 176.600 -0.109 0.000 1.046 327 E CA 0.825 57.179 56.400 -0.077 0.000 0.870 327 E CB 0.109 29.769 29.700 -0.066 0.000 0.818 327 E HN 0.130 nan 8.360 nan 0.000 0.527 328 V N 1.362 121.179 119.914 -0.161 0.000 2.484 328 V HA -0.143 3.918 4.120 -0.098 0.000 0.236 328 V C 1.959 177.985 176.094 -0.114 0.000 1.062 328 V CA 1.313 63.464 62.300 -0.248 0.000 1.081 328 V CB -0.393 31.179 31.823 -0.418 0.000 0.751 328 V HN 0.178 nan 8.190 nan 0.000 0.484 329 D N 0.055 120.401 120.400 -0.091 0.000 2.190 329 D HA -0.227 4.354 4.640 -0.098 0.000 0.200 329 D C 2.053 178.330 176.300 -0.039 0.000 0.992 329 D CA 1.842 55.815 54.000 -0.045 0.000 0.854 329 D CB 0.175 40.949 40.800 -0.044 0.000 0.936 329 D HN 0.657 nan 8.370 nan 0.000 0.462 330 E N 0.447 120.619 120.200 -0.047 0.000 2.008 330 E HA -0.222 4.069 4.350 -0.098 0.000 0.191 330 E C 2.021 178.598 176.600 -0.038 0.000 0.986 330 E CA 0.858 57.233 56.400 -0.043 0.000 0.807 330 E CB 0.008 29.683 29.700 -0.042 0.000 0.766 330 E HN -0.093 nan 8.360 nan 0.000 0.450 331 Q N 0.078 119.860 119.800 -0.030 0.000 2.065 331 Q HA -0.246 4.035 4.340 -0.098 0.000 0.213 331 Q C 2.150 178.132 176.000 -0.029 0.000 1.012 331 Q CA 2.685 58.478 55.803 -0.017 0.000 0.876 331 Q CB -0.349 28.399 28.738 0.018 0.000 0.954 331 Q HN 0.398 nan 8.270 nan 0.000 0.413 332 M N -0.573 119.031 119.600 0.006 0.000 2.153 332 M HA -0.226 4.195 4.480 -0.098 0.000 0.253 332 M C 2.017 178.262 176.300 -0.091 0.000 1.081 332 M CA 1.354 56.651 55.300 -0.005 0.000 1.076 332 M CB -1.495 31.140 32.600 0.059 0.000 1.350 332 M HN 0.357 nan 8.290 nan 0.000 0.401 333 L N 0.797 121.970 121.223 -0.083 0.000 1.973 333 L HA -0.146 4.135 4.340 -0.098 0.000 0.208 333 L C 1.891 178.690 176.870 -0.117 0.000 1.073 333 L CA 2.029 56.803 54.840 -0.110 0.000 0.746 333 L CB -1.163 40.847 42.059 -0.082 0.000 0.891 333 L HN 0.396 nan 8.230 nan 0.000 0.433 334 N N -0.836 117.810 118.700 -0.089 0.000 2.060 334 N HA -0.250 4.431 4.740 -0.098 0.000 0.195 334 N C 1.744 177.194 175.510 -0.100 0.000 1.028 334 N CA 1.711 54.712 53.050 -0.081 0.000 0.861 334 N CB -0.376 38.074 38.487 -0.063 0.000 1.029 334 N HN 0.284 nan 8.380 nan 0.000 0.428 335 V N 1.365 121.200 119.914 -0.132 0.000 2.324 335 V HA -0.269 3.792 4.120 -0.098 0.000 0.250 335 V C 2.175 178.209 176.094 -0.100 0.000 1.060 335 V CA 1.712 63.899 62.300 -0.188 0.000 1.042 335 V CB -0.564 31.027 31.823 -0.386 0.000 0.650 335 V HN 0.388 nan 8.190 nan 0.000 0.450 336 Q N -0.522 119.177 119.800 -0.169 0.000 2.436 336 Q HA -0.088 4.194 4.340 -0.098 0.000 0.209 336 Q C 1.784 177.679 176.000 -0.175 0.000 0.965 336 Q CA 0.797 56.407 55.803 -0.323 0.000 0.910 336 Q CB -0.039 28.382 28.738 -0.528 0.000 0.980 336 Q HN 0.709 nan 8.270 nan 0.000 0.491 337 N N -0.212 118.422 118.700 -0.111 0.000 2.463 337 N HA 0.017 4.698 4.740 -0.098 0.000 0.183 337 N C 1.117 176.591 175.510 -0.060 0.000 1.064 337 N CA 0.323 53.325 53.050 -0.080 0.000 0.879 337 N CB 0.280 38.721 38.487 -0.078 0.000 1.148 337 N HN 0.096 nan 8.380 nan 0.000 0.451 338 K N 0.969 121.332 120.400 -0.061 0.000 2.211 338 K HA 0.084 4.345 4.320 -0.098 0.000 0.203 338 K C 0.260 176.805 176.600 -0.091 0.000 1.050 338 K CA 0.781 57.028 56.287 -0.066 0.000 0.945 338 K CB 0.137 32.600 32.500 -0.063 0.000 0.732 338 K HN 0.170 nan 8.250 nan 0.000 0.451 339 N N 0.145 118.807 118.700 -0.065 0.000 2.416 339 N HA 0.002 4.684 4.740 -0.098 0.000 0.267 339 N C 0.746 176.244 175.510 -0.020 0.000 1.294 339 N CA 0.126 53.086 53.050 -0.150 0.000 0.891 339 N CB 1.175 39.607 38.487 -0.092 0.000 1.238 339 N HN 0.061 nan 8.380 nan 0.000 0.508 340 S N -0.148 115.550 115.700 -0.003 0.000 2.392 340 S HA -0.244 4.167 4.470 -0.098 0.000 0.232 340 S C 2.123 176.759 174.600 0.060 0.000 1.041 340 S CA 1.654 59.877 58.200 0.039 0.000 1.026 340 S CB -0.272 62.923 63.200 -0.008 0.000 0.845 340 S HN 0.281 nan 8.310 nan 0.000 0.465 341 S N 1.797 117.467 115.700 -0.049 0.000 2.404 341 S HA -0.176 4.236 4.470 -0.098 0.000 0.230 341 S C 0.548 175.213 174.600 0.109 0.000 1.046 341 S CA 1.504 59.680 58.200 -0.040 0.000 1.135 341 S CB -0.808 62.269 63.200 -0.205 0.000 1.056 341 S HN 0.860 nan 8.310 nan 0.000 0.426 342 Y N -0.968 119.430 120.300 0.163 0.000 2.593 342 Y HA 0.696 5.187 4.550 -0.098 0.000 0.331 342 Y C -0.201 175.846 175.900 0.245 0.000 0.986 342 Y CA -1.699 56.516 58.100 0.192 0.000 1.262 342 Y CB -0.339 38.218 38.460 0.161 0.000 1.098 342 Y HN 0.266 nan 8.280 nan 0.000 0.506 343 F N 1.613 121.758 119.950 0.325 0.000 3.330 343 F HA 0.151 4.618 4.527 -0.100 0.000 0.337 343 F C -0.081 175.778 175.800 0.099 0.000 1.265 343 F CA -0.580 57.556 58.000 0.227 0.000 0.797 343 F CB 0.335 39.390 39.000 0.092 0.000 1.780 343 F HN 0.425 nan 8.300 nan 0.000 0.472 344 V N 1.612 121.707 119.914 0.301 0.000 3.745 344 V HA -0.347 3.714 4.120 -0.098 0.000 0.533 344 V C 0.601 176.672 176.094 -0.038 0.000 0.682 344 V CA 1.823 64.181 62.300 0.097 0.000 2.094 344 V CB 0.399 32.167 31.823 -0.092 0.000 2.496 344 V HN 0.596 nan 8.190 nan 0.000 0.518 345 E N 4.102 124.284 120.200 -0.030 0.000 2.244 345 E HA 0.022 4.314 4.350 -0.098 0.000 0.196 345 E C 1.263 177.859 176.600 -0.005 0.000 0.939 345 E CA 0.912 57.317 56.400 0.008 0.000 0.884 345 E CB 0.044 29.822 29.700 0.129 0.000 0.850 345 E HN 0.952 nan 8.360 nan 0.000 0.481 346 W N 1.768 123.148 121.300 0.134 0.000 3.032 346 W HA 0.079 4.679 4.660 -0.100 0.000 0.254 346 W C -0.190 176.387 176.519 0.097 0.000 1.307 346 W CA 0.464 57.882 57.345 0.121 0.000 1.381 346 W CB -0.930 28.627 29.460 0.162 0.000 1.117 346 W HN -0.103 nan 8.180 nan 0.000 0.700 347 I N 3.231 123.694 120.570 -0.179 0.000 2.542 347 I HA 0.114 4.225 4.170 -0.098 0.000 0.278 347 I C -1.130 174.912 176.117 -0.125 0.000 1.069 347 I CA -1.965 59.236 61.300 -0.166 0.000 1.100 347 I CB 1.901 39.704 38.000 -0.328 0.000 1.204 347 I HN -0.455 nan 8.210 nan 0.000 0.470 348 P HA -0.191 nan 4.420 nan 0.000 0.216 348 P C 0.303 177.529 177.300 -0.124 0.000 1.154 348 P CA 1.554 64.612 63.100 -0.071 0.000 0.865 348 P CB 0.253 31.933 31.700 -0.032 0.000 0.789 349 N N -0.689 117.940 118.700 -0.118 0.000 2.804 349 N HA 0.116 4.798 4.740 -0.098 0.000 0.251 349 N C 0.930 176.363 175.510 -0.127 0.000 1.250 349 N CA -0.421 52.545 53.050 -0.140 0.000 0.820 349 N CB 0.330 38.763 38.487 -0.090 0.000 1.156 349 N HN -0.170 nan 8.380 nan 0.000 0.512 350 N N 0.437 119.030 118.700 -0.179 0.000 2.061 350 N HA -0.115 4.566 4.740 -0.098 0.000 0.193 350 N C 0.417 175.944 175.510 0.029 0.000 1.030 350 N CA 1.046 54.061 53.050 -0.058 0.000 0.856 350 N CB -0.115 38.412 38.487 0.067 0.000 1.023 350 N HN 0.211 nan 8.380 nan 0.000 0.424 351 V N 1.986 121.913 119.914 0.022 0.000 2.673 351 V HA 0.000 4.061 4.120 -0.098 0.000 0.303 351 V C 0.855 176.987 176.094 0.063 0.000 1.046 351 V CA 0.147 62.517 62.300 0.117 0.000 1.126 351 V CB 0.794 32.702 31.823 0.141 0.000 0.934 351 V HN 0.147 nan 8.190 nan 0.000 0.487 352 K N 3.243 123.690 120.400 0.077 0.000 2.473 352 K HA 0.307 4.568 4.320 -0.098 0.000 0.246 352 K C -0.330 176.328 176.600 0.095 0.000 1.011 352 K CA -0.228 56.088 56.287 0.049 0.000 0.984 352 K CB 1.117 33.620 32.500 0.004 0.000 1.250 352 K HN 0.805 nan 8.250 nan 0.000 0.454 353 T N 2.024 116.649 114.554 0.119 0.000 2.851 353 T HA 0.446 4.738 4.350 -0.098 0.000 0.298 353 T C -0.417 174.376 174.700 0.155 0.000 0.977 353 T CA -0.030 62.184 62.100 0.190 0.000 1.126 353 T CB 0.723 69.682 68.868 0.152 0.000 0.916 353 T HN 0.556 nan 8.240 nan 0.000 0.529 354 A N 3.074 126.028 122.820 0.224 0.000 2.401 354 A HA 0.788 5.049 4.320 -0.098 0.000 0.310 354 A C -1.077 176.650 177.584 0.237 0.000 1.075 354 A CA -0.623 51.516 52.037 0.170 0.000 0.746 354 A CB 1.648 20.725 19.000 0.128 0.000 1.277 354 A HN 0.641 nan 8.150 nan 0.000 0.425 355 V N 1.847 121.850 119.914 0.148 0.000 2.555 355 V HA 0.247 4.309 4.120 -0.098 0.000 0.283 355 V C 0.190 176.345 176.094 0.102 0.000 1.020 355 V CA -0.722 61.657 62.300 0.132 0.000 0.883 355 V CB 0.728 32.570 31.823 0.032 0.000 1.030 355 V HN 1.273 nan 8.190 nan 0.000 0.448 356 C N 3.624 123.003 119.300 0.131 0.000 2.757 356 C HA 0.421 4.822 4.460 -0.098 0.000 0.303 356 C C 1.296 176.330 174.990 0.073 0.000 1.745 356 C CA 0.375 59.466 59.018 0.122 0.000 2.052 356 C CB 1.223 29.067 27.740 0.174 0.000 1.970 356 C HN 0.963 nan 8.230 nan 0.000 0.586 357 D N -0.636 119.789 120.400 0.042 0.000 3.203 357 D HA 0.187 4.768 4.640 -0.098 0.000 0.249 357 D C 0.149 176.426 176.300 -0.038 0.000 1.522 357 D CA 0.135 54.129 54.000 -0.009 0.000 1.248 357 D CB -0.354 40.423 40.800 -0.038 0.000 1.126 357 D HN 0.665 nan 8.370 nan 0.000 0.326 358 I N 4.038 124.530 120.570 -0.130 0.000 2.752 358 I HA 0.057 4.169 4.170 -0.098 0.000 0.289 358 I C -2.339 173.746 176.117 -0.054 0.000 1.197 358 I CA -0.957 60.240 61.300 -0.172 0.000 1.432 358 I CB 1.116 38.854 38.000 -0.436 0.000 1.359 358 I HN -0.043 nan 8.210 nan 0.000 0.571 359 P HA 0.487 nan 4.420 nan 0.000 0.301 359 P C -2.771 174.581 177.300 0.087 0.000 1.309 359 P CA -1.677 61.459 63.100 0.059 0.000 0.782 359 P CB 0.353 32.083 31.700 0.051 0.000 1.282 370 G N 1.904 110.740 108.800 0.061 0.000 2.920 370 G HA2 0.167 4.069 3.960 -0.098 0.000 0.208 370 G HA3 0.167 4.069 3.960 -0.098 0.000 0.208 370 G C 0.259 175.197 174.900 0.064 0.000 1.159 370 G CA 0.276 45.410 45.100 0.057 0.000 0.784 370 G HN 0.064 nan 8.290 nan 0.000 0.535 371 L N -0.581 120.690 121.223 0.081 0.000 2.358 371 L HA 0.530 4.811 4.340 -0.098 0.000 0.268 371 L C 1.441 178.349 176.870 0.063 0.000 1.032 371 L CA -0.681 54.210 54.840 0.086 0.000 0.805 371 L CB 1.782 43.919 42.059 0.130 0.000 1.253 371 L HN -0.004 nan 8.230 nan 0.000 0.452 372 K N 2.051 122.484 120.400 0.056 0.000 2.166 372 K HA 0.186 4.448 4.320 -0.098 0.000 0.201 372 K C 0.003 176.629 176.600 0.043 0.000 1.052 372 K CA 0.629 56.940 56.287 0.040 0.000 0.969 372 K CB 0.318 32.839 32.500 0.034 0.000 0.761 372 K HN 0.662 nan 8.250 nan 0.000 0.459 373 M N 1.224 120.855 119.600 0.052 0.000 2.294 373 M HA 0.168 4.589 4.480 -0.098 0.000 0.280 373 M C -1.803 174.518 176.300 0.035 0.000 1.085 373 M CA -0.412 54.921 55.300 0.054 0.000 0.969 373 M CB 2.044 34.678 32.600 0.057 0.000 1.770 373 M HN 0.181 nan 8.290 nan 0.000 0.485 374 S N 3.270 118.977 115.700 0.010 0.000 2.732 374 S HA 1.041 5.452 4.470 -0.098 0.000 0.293 374 S C -1.095 173.429 174.600 -0.126 0.000 1.159 374 S CA -0.274 57.831 58.200 -0.159 0.000 0.847 374 S CB 2.382 65.421 63.200 -0.269 0.000 1.169 374 S HN 1.359 nan 8.310 nan 0.000 0.501 375 A N 1.184 123.785 122.820 -0.365 0.000 2.522 375 A HA 0.587 4.849 4.320 -0.098 0.000 0.290 375 A C -0.371 176.972 177.584 -0.402 0.000 1.047 375 A CA -0.675 51.127 52.037 -0.391 0.000 0.935 375 A CB 0.310 18.881 19.000 -0.715 0.000 1.451 375 A HN 0.806 nan 8.150 nan 0.000 0.398 376 T N 1.950 116.365 114.554 -0.233 0.000 2.919 376 T HA 0.469 4.760 4.350 -0.098 0.000 0.302 376 T C -0.446 174.230 174.700 -0.041 0.000 1.031 376 T CA 0.555 62.614 62.100 -0.068 0.000 1.127 376 T CB 0.277 69.168 68.868 0.038 0.000 0.952 376 T HN 0.656 nan 8.240 nan 0.000 0.540 377 F N 3.483 123.352 119.950 -0.135 0.000 2.467 377 F HA 0.623 5.094 4.527 -0.093 0.000 0.336 377 F C -1.001 174.768 175.800 -0.051 0.000 1.123 377 F CA -1.454 56.446 58.000 -0.166 0.000 0.964 377 F CB 0.801 39.652 39.000 -0.248 0.000 1.136 377 F HN 0.416 nan 8.300 nan 0.000 0.447 378 I N 6.379 126.568 120.570 -0.636 0.000 2.495 378 I HA 0.362 4.473 4.170 -0.098 0.000 0.277 378 I C 0.212 175.852 176.117 -0.795 0.000 1.045 378 I CA -0.659 60.368 61.300 -0.453 0.000 1.135 378 I CB 1.223 39.097 38.000 -0.210 0.000 1.241 378 I HN 0.772 nan 8.210 nan 0.000 0.469 379 G N 3.102 111.432 108.800 -0.783 0.000 2.348 379 G HA2 0.201 4.103 3.960 -0.098 0.000 0.312 379 G HA3 0.201 4.103 3.960 -0.098 0.000 0.312 379 G C -0.294 174.560 174.900 -0.078 0.000 1.126 379 G CA -0.519 44.299 45.100 -0.470 0.000 0.865 379 G HN 0.750 nan 8.290 nan 0.000 0.474 380 N N 1.334 120.041 118.700 0.011 0.000 3.025 380 N HA 0.180 4.862 4.740 -0.098 0.000 0.315 380 N C 0.554 176.110 175.510 0.076 0.000 1.511 380 N CA -0.517 52.646 53.050 0.188 0.000 1.097 380 N CB 0.139 38.771 38.487 0.243 0.000 1.395 380 N HN 0.465 nan 8.380 nan 0.000 0.511 381 S N -0.570 115.008 115.700 -0.204 0.000 2.610 381 S HA 0.081 4.492 4.470 -0.098 0.000 0.273 381 S C 1.569 175.932 174.600 -0.395 0.000 1.274 381 S CA -0.536 57.389 58.200 -0.459 0.000 1.023 381 S CB 1.411 63.938 63.200 -1.123 0.000 0.962 381 S HN 0.365 nan 8.310 nan 0.000 0.523 382 T N -1.486 112.900 114.554 -0.280 0.000 3.113 382 T HA 0.079 4.370 4.350 -0.098 0.000 0.263 382 T C 1.698 176.178 174.700 -0.368 0.000 1.143 382 T CA 0.493 62.423 62.100 -0.283 0.000 1.090 382 T CB -0.602 68.297 68.868 0.051 0.000 0.922 382 T HN 0.808 nan 8.240 nan 0.000 0.521 383 A N 1.592 124.187 122.820 -0.375 0.000 1.969 383 A HA 0.196 4.457 4.320 -0.098 0.000 0.218 383 A C 2.109 179.462 177.584 -0.385 0.000 1.169 383 A CA 0.770 52.613 52.037 -0.323 0.000 0.635 383 A CB -0.805 18.013 19.000 -0.304 0.000 0.810 383 A HN 0.604 nan 8.150 nan 0.000 0.445 384 I N 0.137 120.401 120.570 -0.510 0.000 3.294 384 I HA -0.231 3.880 4.170 -0.098 0.000 0.287 384 I C 2.326 178.039 176.117 -0.673 0.000 1.328 384 I CA 0.983 61.919 61.300 -0.608 0.000 1.375 384 I CB -0.220 37.387 38.000 -0.655 0.000 1.045 384 I HN 0.625 nan 8.210 nan 0.000 0.522 385 Q N 1.107 120.614 119.800 -0.488 0.000 2.016 385 Q HA -0.212 4.069 4.340 -0.098 0.000 0.200 385 Q C 1.169 177.023 176.000 -0.244 0.000 0.978 385 Q CA 1.257 56.898 55.803 -0.271 0.000 0.833 385 Q CB -0.112 28.532 28.738 -0.156 0.000 0.895 385 Q HN 0.504 nan 8.270 nan 0.000 0.427 386 E N 0.480 120.524 120.200 -0.261 0.000 2.506 386 E HA -0.074 4.218 4.350 -0.098 0.000 0.210 386 E C 0.802 177.265 176.600 -0.229 0.000 1.325 386 E CA 0.027 56.293 56.400 -0.223 0.000 1.273 386 E CB 0.090 29.643 29.700 -0.245 0.000 1.276 386 E HN 0.389 nan 8.360 nan 0.000 0.442 387 L N -2.856 118.186 121.223 -0.301 0.000 2.753 387 L HA 0.166 4.447 4.340 -0.098 0.000 0.238 387 L C 1.351 178.113 176.870 -0.180 0.000 1.028 387 L CA 0.218 54.877 54.840 -0.302 0.000 0.966 387 L CB 0.122 41.886 42.059 -0.492 0.000 1.681 387 L HN 0.055 nan 8.230 nan 0.000 0.511 388 F N 0.664 120.512 119.950 -0.169 0.000 2.365 388 F HA -0.072 4.394 4.527 -0.100 0.000 0.300 388 F C 2.253 177.976 175.800 -0.128 0.000 1.090 388 F CA 0.679 58.575 58.000 -0.174 0.000 1.408 388 F CB 0.022 38.902 39.000 -0.201 0.000 1.060 388 F HN 0.038 nan 8.300 nan 0.000 0.534 389 K N 0.398 120.824 120.400 0.044 0.000 1.973 389 K HA -0.218 4.043 4.320 -0.098 0.000 0.212 389 K C 2.128 178.729 176.600 0.002 0.000 1.047 389 K CA 1.225 57.514 56.287 0.005 0.000 0.937 389 K CB -0.165 32.313 32.500 -0.037 0.000 0.721 389 K HN -0.083 nan 8.250 nan 0.000 0.440 390 R N 1.436 121.925 120.500 -0.018 0.000 2.171 390 R HA -0.200 4.081 4.340 -0.098 0.000 0.232 390 R C 2.088 178.399 176.300 0.018 0.000 1.116 390 R CA 2.007 58.102 56.100 -0.009 0.000 0.901 390 R CB -1.012 29.271 30.300 -0.029 0.000 0.850 390 R HN 0.195 nan 8.270 nan 0.000 0.431 391 I N -0.025 120.562 120.570 0.029 0.000 2.074 391 I HA -0.378 3.733 4.170 -0.098 0.000 0.238 391 I C 2.418 178.556 176.117 0.034 0.000 1.037 391 I CA 2.214 63.539 61.300 0.041 0.000 1.301 391 I CB -1.596 36.434 38.000 0.050 0.000 1.016 391 I HN 0.321 nan 8.210 nan 0.000 0.400 392 S N -0.081 115.616 115.700 -0.005 0.000 2.392 392 S HA -0.274 4.138 4.470 -0.098 0.000 0.232 392 S C 1.876 176.509 174.600 0.055 0.000 1.041 392 S CA 2.115 60.291 58.200 -0.039 0.000 1.026 392 S CB -0.210 62.953 63.200 -0.063 0.000 0.845 392 S HN 0.550 nan 8.310 nan 0.000 0.465 393 E N 1.277 121.508 120.200 0.051 0.000 2.007 393 E HA -0.193 4.098 4.350 -0.098 0.000 0.194 393 E C 2.089 178.747 176.600 0.096 0.000 0.999 393 E CA 2.011 58.449 56.400 0.064 0.000 0.811 393 E CB -0.832 28.889 29.700 0.035 0.000 0.762 393 E HN 0.638 nan 8.360 nan 0.000 0.450 394 Q N -0.776 119.072 119.800 0.080 0.000 2.182 394 Q HA -0.244 4.038 4.340 -0.098 0.000 0.213 394 Q C 2.100 178.157 176.000 0.095 0.000 1.000 394 Q CA 1.810 57.654 55.803 0.069 0.000 0.889 394 Q CB -0.510 28.261 28.738 0.055 0.000 0.932 394 Q HN 0.321 nan 8.270 nan 0.000 0.415 395 F N 1.634 121.565 119.950 -0.032 0.000 1.988 395 F HA -0.301 4.168 4.527 -0.097 0.000 0.296 395 F C 2.812 178.663 175.800 0.086 0.000 1.178 395 F CA 2.241 60.234 58.000 -0.011 0.000 1.174 395 F CB -0.990 37.997 39.000 -0.022 0.000 0.963 395 F HN 0.191 nan 8.300 nan 0.000 0.489 396 T N -0.422 114.368 114.554 0.393 0.000 2.624 396 T HA -0.390 3.901 4.350 -0.098 0.000 0.266 396 T C 2.038 176.828 174.700 0.150 0.000 1.050 396 T CA 1.912 64.184 62.100 0.287 0.000 1.163 396 T CB -1.660 67.332 68.868 0.207 0.000 0.861 396 T HN 0.398 nan 8.240 nan 0.000 0.443 397 A N 2.163 125.038 122.820 0.092 0.000 2.032 397 A HA -0.004 4.257 4.320 -0.098 0.000 0.221 397 A C 2.488 180.074 177.584 0.004 0.000 1.165 397 A CA 2.332 54.392 52.037 0.039 0.000 0.645 397 A CB -0.818 18.199 19.000 0.029 0.000 0.807 397 A HN 0.908 nan 8.150 nan 0.000 0.453 398 M N -4.772 114.817 119.600 -0.018 0.000 2.571 398 M HA 0.365 4.786 4.480 -0.098 0.000 0.259 398 M C 1.836 178.117 176.300 -0.032 0.000 1.205 398 M CA 0.448 55.703 55.300 -0.075 0.000 1.138 398 M CB -0.067 32.430 32.600 -0.171 0.000 1.329 398 M HN 0.043 nan 8.290 nan 0.000 0.503 399 F N 2.590 122.431 119.950 -0.181 0.000 2.075 399 F HA -0.032 4.437 4.527 -0.096 0.000 0.297 399 F C 2.618 178.367 175.800 -0.085 0.000 1.113 399 F CA 1.998 59.918 58.000 -0.133 0.000 1.218 399 F CB -0.594 38.305 39.000 -0.168 0.000 0.984 399 F HN 0.196 nan 8.300 nan 0.000 0.472 400 R N 0.948 121.421 120.500 -0.046 0.000 2.196 400 R HA -0.231 4.051 4.340 -0.098 0.000 0.259 400 R C 1.597 177.768 176.300 -0.215 0.000 1.154 400 R CA 1.866 57.884 56.100 -0.138 0.000 0.976 400 R CB -0.580 29.695 30.300 -0.041 0.000 0.888 400 R HN 0.177 nan 8.270 nan 0.000 0.453 401 R N 0.748 121.140 120.500 -0.179 0.000 2.393 401 R HA 0.163 4.444 4.340 -0.098 0.000 0.244 401 R C 0.076 176.243 176.300 -0.221 0.000 0.920 401 R CA 0.201 56.191 56.100 -0.184 0.000 1.076 401 R CB 0.076 30.292 30.300 -0.140 0.000 1.119 401 R HN 0.314 nan 8.270 nan 0.000 0.524 402 K N -0.325 119.909 120.400 -0.277 0.000 3.020 402 K HA -0.286 3.975 4.320 -0.098 0.000 0.266 402 K C 1.017 177.551 176.600 -0.109 0.000 1.067 402 K CA 0.665 56.798 56.287 -0.256 0.000 0.780 402 K CB -1.899 30.410 32.500 -0.318 0.000 1.220 402 K HN 0.301 nan 8.250 nan 0.000 0.483 403 A N 1.233 123.983 122.820 -0.118 0.000 2.831 403 A HA -0.226 4.035 4.320 -0.098 0.000 0.235 403 A C 0.941 178.343 177.584 -0.303 0.000 1.043 403 A CA 2.178 54.027 52.037 -0.315 0.000 1.093 403 A CB -0.977 17.820 19.000 -0.339 0.000 0.585 403 A HN 0.345 nan 8.150 nan 0.000 0.469 404 F N 0.154 120.353 119.950 0.415 0.000 2.871 404 F HA 0.426 4.894 4.527 -0.098 0.000 0.317 404 F C 1.120 177.290 175.800 0.618 0.000 1.193 404 F CA 0.067 58.402 58.000 0.558 0.000 1.311 404 F CB -0.260 39.127 39.000 0.644 0.000 1.380 404 F HN 0.297 nan 8.300 nan 0.000 0.557 405 L N 0.697 122.152 121.223 0.387 0.000 2.209 405 L HA -0.120 4.162 4.340 -0.098 0.000 0.207 405 L C 3.045 180.031 176.870 0.194 0.000 1.094 405 L CA 0.705 55.647 54.840 0.170 0.000 0.790 405 L CB -0.405 41.542 42.059 -0.187 0.000 0.932 405 L HN 0.499 nan 8.230 nan 0.000 0.447 406 H N -1.864 117.180 119.070 -0.043 0.000 2.489 406 H HA -0.252 4.246 4.556 -0.098 0.000 0.295 406 H C 1.476 176.695 175.328 -0.183 0.000 1.082 406 H CA 1.510 57.445 56.048 -0.188 0.000 1.295 406 H CB -0.932 28.619 29.762 -0.350 0.000 1.380 406 H HN 0.508 nan 8.280 nan 0.000 0.548 407 W N 0.188 121.284 121.300 -0.340 0.000 2.800 407 W HA 0.010 4.611 4.660 -0.098 0.000 0.249 407 W C 1.306 177.672 176.519 -0.255 0.000 1.294 407 W CA 0.087 57.201 57.345 -0.385 0.000 1.402 407 W CB 0.050 29.329 29.460 -0.301 0.000 1.126 407 W HN 0.125 nan 8.180 nan 0.000 0.652 408 Y N -0.921 119.493 120.300 0.191 0.000 2.259 408 Y HA -0.073 4.418 4.550 -0.099 0.000 0.285 408 Y C 2.574 178.535 175.900 0.102 0.000 1.130 408 Y CA 1.525 59.756 58.100 0.219 0.000 1.144 408 Y CB -1.082 37.605 38.460 0.379 0.000 1.093 408 Y HN -0.350 nan 8.280 nan 0.000 0.507 409 T N -0.221 114.448 114.554 0.193 0.000 2.624 409 T HA -0.238 4.053 4.350 -0.098 0.000 0.268 409 T C 2.124 176.848 174.700 0.040 0.000 1.041 409 T CA 1.768 63.909 62.100 0.068 0.000 1.159 409 T CB -1.153 67.711 68.868 -0.006 0.000 0.863 409 T HN 0.613 nan 8.240 nan 0.000 0.434 410 G N 0.973 109.778 108.800 0.008 0.000 2.564 410 G HA2 -0.170 3.731 3.960 -0.098 0.000 0.217 410 G HA3 -0.170 3.731 3.960 -0.098 0.000 0.217 410 G C 1.163 176.083 174.900 0.033 0.000 1.120 410 G CA 0.523 45.617 45.100 -0.010 0.000 0.752 410 G HN 0.399 nan 8.290 nan 0.000 0.558 411 E N 0.093 120.329 120.200 0.060 0.000 2.499 411 E HA 0.251 4.542 4.350 -0.098 0.000 0.199 411 E C 1.064 177.705 176.600 0.068 0.000 1.016 411 E CA 0.168 56.614 56.400 0.076 0.000 0.933 411 E CB 0.121 29.875 29.700 0.090 0.000 1.050 411 E HN 0.335 nan 8.360 nan 0.000 0.462 412 G N 2.161 110.990 108.800 0.048 0.000 2.587 412 G HA2 -0.264 3.638 3.960 -0.098 0.000 0.274 412 G HA3 -0.264 3.638 3.960 -0.098 0.000 0.274 412 G C -0.252 174.628 174.900 -0.033 0.000 1.046 412 G CA 0.824 45.944 45.100 0.035 0.000 1.308 412 G HN 0.205 nan 8.290 nan 0.000 0.529 413 M N 0.375 119.959 119.600 -0.027 0.000 2.970 413 M HA 0.828 5.249 4.480 -0.098 0.000 0.284 413 M C -1.341 174.959 176.300 -0.001 0.000 1.254 413 M CA -0.785 54.466 55.300 -0.082 0.000 0.744 413 M CB 1.591 34.258 32.600 0.113 0.000 1.758 413 M HN 0.230 nan 8.290 nan 0.000 0.428 414 D N 0.244 120.679 120.400 0.058 0.000 2.756 414 D HA 0.216 4.797 4.640 -0.098 0.000 0.226 414 D C -0.763 175.597 176.300 0.100 0.000 1.186 414 D CA -0.331 53.710 54.000 0.069 0.000 0.845 414 D CB 1.749 42.596 40.800 0.078 0.000 1.610 414 D HN 0.666 nan 8.370 nan 0.000 0.465 415 E N 0.459 120.685 120.200 0.044 0.000 2.427 415 E HA -0.068 4.223 4.350 -0.098 0.000 0.196 415 E C 1.350 178.038 176.600 0.146 0.000 1.028 415 E CA 0.861 57.286 56.400 0.043 0.000 0.864 415 E CB 0.152 29.846 29.700 -0.011 0.000 0.813 415 E HN 0.289 nan 8.360 nan 0.000 0.514 416 M N -0.214 119.458 119.600 0.119 0.000 2.492 416 M HA 0.153 4.574 4.480 -0.098 0.000 0.255 416 M C 1.421 177.785 176.300 0.106 0.000 1.139 416 M CA 0.735 56.100 55.300 0.109 0.000 1.096 416 M CB 0.388 33.033 32.600 0.076 0.000 1.360 416 M HN -0.039 nan 8.290 nan 0.000 0.480 417 E N 0.074 120.362 120.200 0.147 0.000 2.047 417 E HA -0.115 4.177 4.350 -0.098 0.000 0.191 417 E C 1.519 178.117 176.600 -0.004 0.000 0.987 417 E CA 1.827 58.288 56.400 0.102 0.000 0.799 417 E CB -0.446 29.334 29.700 0.133 0.000 0.752 417 E HN 0.490 nan 8.360 nan 0.000 0.449 418 F N 0.629 120.460 119.950 -0.198 0.000 2.134 418 F HA -0.138 4.331 4.527 -0.096 0.000 0.299 418 F C 2.472 178.052 175.800 -0.367 0.000 1.097 418 F CA 1.593 59.400 58.000 -0.321 0.000 1.264 418 F CB -1.079 37.624 39.000 -0.495 0.000 1.001 418 F HN 0.030 nan 8.300 nan 0.000 0.479 419 T N -0.517 114.033 114.554 -0.008 0.000 2.652 419 T HA -0.280 4.011 4.350 -0.098 0.000 0.267 419 T C 1.855 176.463 174.700 -0.153 0.000 1.039 419 T CA 1.743 63.826 62.100 -0.028 0.000 1.153 419 T CB -0.402 68.520 68.868 0.090 0.000 0.863 419 T HN 0.349 nan 8.240 nan 0.000 0.428 420 E N 0.809 120.921 120.200 -0.146 0.000 2.045 420 E HA -0.271 4.021 4.350 -0.098 0.000 0.212 420 E C 2.391 178.661 176.600 -0.551 0.000 1.039 420 E CA 1.523 57.789 56.400 -0.222 0.000 0.860 420 E CB -0.387 29.247 29.700 -0.109 0.000 0.776 420 E HN 0.425 nan 8.360 nan 0.000 0.467 421 A N 0.957 123.240 122.820 -0.894 0.000 1.859 421 A HA -0.374 3.887 4.320 -0.098 0.000 0.218 421 A C 2.153 179.237 177.584 -0.832 0.000 1.209 421 A CA 2.496 53.745 52.037 -1.312 0.000 0.639 421 A CB -1.213 17.180 19.000 -1.012 0.000 0.835 421 A HN 0.629 nan 8.150 nan 0.000 0.450 422 E N -0.224 119.496 120.200 -0.800 0.000 2.055 422 E HA -0.240 4.052 4.350 -0.098 0.000 0.209 422 E C 2.140 178.494 176.600 -0.410 0.000 1.036 422 E CA 2.143 58.115 56.400 -0.713 0.000 0.849 422 E CB -0.313 28.997 29.700 -0.650 0.000 0.767 422 E HN 0.552 nan 8.360 nan 0.000 0.461 423 S N 0.665 116.186 115.700 -0.298 0.000 2.392 423 S HA -0.346 4.065 4.470 -0.098 0.000 0.225 423 S C 1.738 176.233 174.600 -0.174 0.000 1.041 423 S CA 1.545 59.638 58.200 -0.178 0.000 1.100 423 S CB -1.105 62.020 63.200 -0.124 0.000 1.029 423 S HN 0.520 nan 8.310 nan 0.000 0.424 424 N N 0.760 119.346 118.700 -0.190 0.000 2.053 424 N HA -0.269 4.412 4.740 -0.098 0.000 0.200 424 N C 1.989 177.431 175.510 -0.114 0.000 1.041 424 N CA 1.931 54.926 53.050 -0.091 0.000 0.882 424 N CB -0.297 38.206 38.487 0.027 0.000 1.080 424 N HN 0.317 nan 8.380 nan 0.000 0.481 425 M N 0.792 120.270 119.600 -0.203 0.000 2.260 425 M HA -0.190 4.231 4.480 -0.098 0.000 0.261 425 M C 1.595 177.767 176.300 -0.214 0.000 1.066 425 M CA 1.686 56.828 55.300 -0.265 0.000 1.082 425 M CB -0.851 31.514 32.600 -0.393 0.000 1.388 425 M HN 0.296 nan 8.290 nan 0.000 0.419 426 N N 0.974 119.560 118.700 -0.189 0.000 2.216 426 N HA -0.188 4.493 4.740 -0.098 0.000 0.183 426 N C 1.476 176.951 175.510 -0.058 0.000 1.017 426 N CA 1.802 54.782 53.050 -0.117 0.000 0.861 426 N CB -0.270 38.143 38.487 -0.122 0.000 0.986 426 N HN 0.503 nan 8.380 nan 0.000 0.428 427 D N 0.324 120.688 120.400 -0.059 0.000 2.117 427 D HA -0.175 4.406 4.640 -0.098 0.000 0.198 427 D C 2.048 178.346 176.300 -0.003 0.000 0.982 427 D CA 0.690 54.673 54.000 -0.028 0.000 0.828 427 D CB -0.402 40.380 40.800 -0.029 0.000 0.967 427 D HN 0.313 nan 8.370 nan 0.000 0.464 428 L N 0.810 122.028 121.223 -0.009 0.000 2.129 428 L HA -0.161 4.121 4.340 -0.098 0.000 0.212 428 L C 2.291 179.244 176.870 0.137 0.000 1.087 428 L CA 1.318 56.179 54.840 0.035 0.000 0.757 428 L CB -0.661 41.377 42.059 -0.034 0.000 0.896 428 L HN -0.037 nan 8.230 nan 0.000 0.434 429 V N -0.935 119.050 119.914 0.119 0.000 2.323 429 V HA -0.244 3.817 4.120 -0.098 0.000 0.244 429 V C 2.709 178.880 176.094 0.128 0.000 1.041 429 V CA 1.623 64.023 62.300 0.167 0.000 1.025 429 V CB -0.482 31.395 31.823 0.090 0.000 0.656 429 V HN 0.750 nan 8.190 nan 0.000 0.451 430 S N -0.016 115.720 115.700 0.059 0.000 2.427 430 S HA -0.369 4.042 4.470 -0.098 0.000 0.231 430 S C 2.155 176.771 174.600 0.028 0.000 1.045 430 S CA 2.425 60.640 58.200 0.025 0.000 1.154 430 S CB -0.725 62.471 63.200 -0.006 0.000 1.093 430 S HN 0.681 nan 8.310 nan 0.000 0.422 431 E N 0.068 120.276 120.200 0.013 0.000 2.095 431 E HA -0.291 4.000 4.350 -0.098 0.000 0.212 431 E C 1.900 178.532 176.600 0.054 0.000 1.044 431 E CA 2.240 58.627 56.400 -0.022 0.000 0.857 431 E CB -0.998 28.701 29.700 -0.003 0.000 0.764 431 E HN 0.857 nan 8.360 nan 0.000 0.462 432 Y N 0.621 120.982 120.300 0.102 0.000 2.348 432 Y HA -0.257 4.233 4.550 -0.100 0.000 0.285 432 Y C 2.792 178.775 175.900 0.138 0.000 1.173 432 Y CA 1.647 59.840 58.100 0.155 0.000 1.263 432 Y CB 0.043 38.547 38.460 0.074 0.000 0.974 432 Y HN 0.308 nan 8.280 nan 0.000 0.547 433 Q N -0.397 119.528 119.800 0.208 0.000 2.269 433 Q HA -0.156 4.125 4.340 -0.098 0.000 0.201 433 Q C 1.791 177.803 176.000 0.020 0.000 0.946 433 Q CA 0.527 56.394 55.803 0.106 0.000 0.877 433 Q CB 0.178 28.942 28.738 0.044 0.000 0.963 433 Q HN 0.415 nan 8.270 nan 0.000 0.472 434 Q N -0.825 118.888 119.800 -0.146 0.000 2.443 434 Q HA -0.178 4.104 4.340 -0.098 0.000 0.213 434 Q C 0.508 176.167 176.000 -0.569 0.000 0.982 434 Q CA 1.227 56.763 55.803 -0.445 0.000 0.894 434 Q CB 0.071 28.347 28.738 -0.769 0.000 0.947 434 Q HN 0.626 nan 8.270 nan 0.000 0.480 435 Y N -1.045 119.366 120.300 0.184 0.000 2.589 435 Y HA 0.102 4.595 4.550 -0.095 0.000 0.271 435 Y C 2.282 178.405 175.900 0.372 0.000 1.107 435 Y CA -0.242 58.080 58.100 0.370 0.000 1.273 435 Y CB 0.270 39.078 38.460 0.580 0.000 1.266 435 Y HN 0.015 nan 8.280 nan 0.000 0.504 436 Q N 0.686 120.711 119.800 0.375 0.000 2.439 436 Q HA -0.116 4.165 4.340 -0.098 0.000 0.211 436 Q C -0.138 175.995 176.000 0.222 0.000 0.978 436 Q CA 1.059 57.021 55.803 0.264 0.000 0.897 436 Q CB 0.275 29.113 28.738 0.165 0.000 0.956 436 Q HN 0.353 nan 8.270 nan 0.000 0.483 437 D N 0.000 120.517 120.400 0.195 0.000 6.856 437 D HA 0.000 4.581 4.640 -0.098 0.000 0.175 437 D CA 0.000 54.084 54.000 0.140 0.000 0.868 437 D CB 0.000 40.837 40.800 0.062 0.000 0.688 437 D HN 0.000 nan 8.370 nan 0.000 0.683