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 1pnm_1_B DATA FIRST_RESID 1 DATA SEQUENCE SNMWVIGKSK AQDAKAIMVN GPQFGWYAPA YTYGIGLHGA GYDVTGNTPF DATA SEQUENCE AYPGLVFGHN GVISWGSTAG FGDDVDIFAE RLSAEKPGYY LHNGKWVKML DATA SEQUENCE SREETITVKN GQAETFTVWR TVHGNILQTD QTTQTAYAKS RAWDGKEVAS DATA SEQUENCE LLAWTHQMKA KNWQEWTQQA AKQALTINWY YADVNGNIGY VHTGAYPDRQ DATA SEQUENCE SGHDPRLPVP GTGKWDWKGL LPFEMNPKVY NPQSGYIANW NNSPQKDYPA DATA SEQUENCE SDLFAFLWGG ADRVTEIDRL LEQKPRLTAD QAWDVIRQTS RQDLNLRLFL DATA SEQUENCE PTLQAATSGL TQSDPRRQLV ETLTRWDGIN LLNDDGKTWQ QPGSAILNVW DATA SEQUENCE LTSMLKRTVV AAVPMPFDKW YSASGYETTQ DGPTGSLNIS VGAKILYEAV DATA SEQUENCE QGDKSPIPQA VDLFAGKPQQ EVVLAALEDT WETLSKRYGN NVSNWKTPAM DATA SEQUENCE ALTFRANNFF GVPQAAAEET RHQAEYQNRG TENDMIVFSP TTSDRPVLAW DATA SEQUENCE DVVAPGQSGF IAPDGTVDKH YEDQLKMYEN FGRKSLWLTK QDVEAHKESQ DATA SEQUENCE EVLHVQR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.689 174.600 0.149 0.000 1.055 1 S CA 0.000 58.280 58.200 0.133 0.000 1.107 1 S CB 0.000 63.220 63.200 0.034 0.000 0.593 2 N N 1.463 120.041 118.700 -0.203 0.000 2.432 2 N HA 0.867 5.604 4.740 -0.005 0.000 0.292 2 N C -0.881 174.434 175.510 -0.324 0.000 1.193 2 N CA -0.851 52.009 53.050 -0.315 0.000 0.878 2 N CB 1.755 39.755 38.487 -0.812 0.000 1.252 2 N HN 0.478 nan 8.380 nan 0.000 0.520 3 M N 0.675 120.124 119.600 -0.251 0.000 2.365 3 M HA 0.419 4.896 4.480 -0.005 0.000 0.288 3 M C -2.498 173.751 176.300 -0.084 0.000 1.152 3 M CA -0.390 54.657 55.300 -0.421 0.000 0.948 3 M CB 1.658 33.816 32.600 -0.736 0.000 1.729 3 M HN 0.805 nan 8.290 nan 0.000 0.487 4 W N 4.029 125.192 121.300 -0.228 0.000 2.830 4 W HA 0.792 5.449 4.660 -0.005 0.000 0.335 4 W C -2.209 174.274 176.519 -0.059 0.000 1.043 4 W CA -1.194 56.080 57.345 -0.119 0.000 1.239 4 W CB 0.551 29.932 29.460 -0.131 0.000 1.378 4 W HN 0.494 nan 8.180 nan 0.000 0.456 5 V N 5.189 125.217 119.914 0.191 0.000 2.409 5 V HA 0.495 4.612 4.120 -0.005 0.000 0.291 5 V C -0.323 175.902 176.094 0.218 0.000 1.020 5 V CA -1.021 61.378 62.300 0.166 0.000 0.848 5 V CB 1.318 33.258 31.823 0.195 0.000 0.990 5 V HN 0.619 nan 8.190 nan 0.000 0.430 6 I N 3.974 124.651 120.570 0.177 0.000 2.382 6 I HA 0.619 4.786 4.170 -0.005 0.000 0.286 6 I C 1.001 177.184 176.117 0.111 0.000 1.002 6 I CA 0.008 61.404 61.300 0.160 0.000 1.135 6 I CB 1.725 39.808 38.000 0.138 0.000 1.288 6 I HN 0.740 nan 8.210 nan 0.000 0.448 7 G N 4.170 113.023 108.800 0.088 0.000 2.588 7 G HA2 0.214 4.171 3.960 -0.005 0.000 0.281 7 G HA3 0.214 4.171 3.960 -0.005 0.000 0.281 7 G C 0.655 175.574 174.900 0.032 0.000 1.236 7 G CA -0.424 44.699 45.100 0.039 0.000 0.969 7 G HN 0.646 nan 8.290 nan 0.000 0.504 8 K N -0.610 119.795 120.400 0.008 0.000 2.052 8 K HA -0.228 4.089 4.320 -0.005 0.000 0.215 8 K C 2.910 179.518 176.600 0.012 0.000 1.053 8 K CA 2.303 58.594 56.287 0.008 0.000 0.934 8 K CB -0.198 32.295 32.500 -0.011 0.000 0.717 8 K HN 0.506 nan 8.250 nan 0.000 0.450 9 S N 0.132 115.836 115.700 0.007 0.000 2.481 9 S HA -0.028 4.439 4.470 -0.005 0.000 0.231 9 S C 1.705 176.318 174.600 0.022 0.000 0.996 9 S CA 0.812 59.018 58.200 0.010 0.000 0.942 9 S CB 0.168 63.369 63.200 0.002 0.000 0.768 9 S HN 0.127 nan 8.310 nan 0.000 0.520 10 K N 0.754 121.176 120.400 0.036 0.000 2.367 10 K HA 0.437 4.754 4.320 -0.005 0.000 0.195 10 K C 0.591 177.209 176.600 0.029 0.000 1.060 10 K CA 0.430 56.741 56.287 0.040 0.000 1.022 10 K CB 0.727 33.275 32.500 0.081 0.000 0.894 10 K HN 0.450 nan 8.250 nan 0.000 0.540 11 A N 1.627 124.468 122.820 0.035 0.000 2.354 11 A HA 0.274 4.591 4.320 -0.005 0.000 0.269 11 A C -0.409 177.189 177.584 0.025 0.000 1.109 11 A CA -0.037 52.022 52.037 0.036 0.000 0.800 11 A CB 0.695 19.725 19.000 0.050 0.000 1.045 11 A HN 0.089 nan 8.150 nan 0.000 0.489 12 Q N 1.363 121.175 119.800 0.021 0.000 2.327 12 Q HA 0.432 4.769 4.340 -0.005 0.000 0.270 12 Q C -1.022 174.990 176.000 0.019 0.000 1.022 12 Q CA 0.029 55.840 55.803 0.013 0.000 0.773 12 Q CB 0.754 29.494 28.738 0.002 0.000 1.251 12 Q HN 0.725 nan 8.270 nan 0.000 0.457 13 D N 1.787 122.200 120.400 0.021 0.000 3.017 13 D HA -0.157 4.480 4.640 -0.005 0.000 0.220 13 D C -0.986 175.336 176.300 0.037 0.000 1.141 13 D CA 1.312 55.327 54.000 0.025 0.000 0.848 13 D CB -1.294 39.517 40.800 0.019 0.000 1.102 13 D HN 0.667 nan 8.370 nan 0.000 0.427 14 A N -1.079 121.767 122.820 0.043 0.000 2.566 14 A HA 0.558 4.875 4.320 -0.005 0.000 0.290 14 A C 0.282 177.904 177.584 0.062 0.000 1.071 14 A CA -0.597 51.476 52.037 0.060 0.000 0.658 14 A CB 1.087 20.129 19.000 0.069 0.000 1.285 14 A HN -0.104 nan 8.150 nan 0.000 0.427 15 K N -0.498 119.952 120.400 0.084 0.000 2.348 15 K HA 0.511 4.828 4.320 -0.005 0.000 0.194 15 K C 0.337 176.984 176.600 0.077 0.000 1.052 15 K CA 1.139 57.467 56.287 0.069 0.000 1.004 15 K CB 0.975 33.512 32.500 0.061 0.000 0.873 15 K HN 1.006 nan 8.250 nan 0.000 0.523 16 A N 1.206 124.103 122.820 0.128 0.000 2.566 16 A HA 0.638 4.955 4.320 -0.005 0.000 0.297 16 A C -1.521 176.158 177.584 0.158 0.000 1.059 16 A CA -0.697 51.426 52.037 0.144 0.000 0.691 16 A CB 1.138 20.229 19.000 0.152 0.000 1.282 16 A HN 0.094 nan 8.150 nan 0.000 0.401 17 I N 1.989 122.631 120.570 0.121 0.000 2.499 17 I HA 0.522 4.689 4.170 -0.005 0.000 0.288 17 I C -0.389 175.767 176.117 0.065 0.000 1.048 17 I CA -0.179 61.174 61.300 0.088 0.000 1.062 17 I CB 2.154 40.209 38.000 0.092 0.000 1.238 17 I HN 0.769 nan 8.210 nan 0.000 0.426 18 M N 7.441 127.048 119.600 0.010 0.000 2.190 18 M HA 0.657 5.134 4.480 -0.005 0.000 0.312 18 M C -1.966 174.235 176.300 -0.165 0.000 0.990 18 M CA -0.597 54.671 55.300 -0.053 0.000 0.927 18 M CB 1.639 34.230 32.600 -0.013 0.000 1.571 18 M HN 0.350 nan 8.290 nan 0.000 0.427 19 V N 5.037 124.708 119.914 -0.406 0.000 2.444 19 V HA 0.493 4.610 4.120 -0.005 0.000 0.294 19 V C -0.779 174.798 176.094 -0.862 0.000 1.022 19 V CA -0.713 61.175 62.300 -0.686 0.000 0.850 19 V CB 1.771 32.973 31.823 -1.034 0.000 0.992 19 V HN 0.949 nan 8.190 nan 0.000 0.426 20 N N 2.518 120.851 118.700 -0.612 0.000 2.258 20 N HA 0.730 5.466 4.740 -0.005 0.000 0.299 20 N C -0.255 174.930 175.510 -0.542 0.000 1.047 20 N CA -0.420 52.315 53.050 -0.524 0.000 0.814 20 N CB 2.102 40.429 38.487 -0.267 0.000 1.413 20 N HN 0.903 nan 8.380 nan 0.000 0.478 21 G N 3.149 111.638 108.800 -0.519 0.000 3.881 21 G HA2 0.276 4.232 3.960 -0.005 0.000 0.319 21 G HA3 0.276 4.232 3.960 -0.005 0.000 0.319 21 G C -2.895 171.777 174.900 -0.380 0.000 1.472 21 G CA -0.806 44.036 45.100 -0.430 0.000 0.851 21 G HN 0.383 nan 8.290 nan 0.000 0.495 22 P HA 0.120 nan 4.420 nan 0.000 0.271 22 P C -0.636 176.249 177.300 -0.692 0.000 1.220 22 P CA 0.215 62.976 63.100 -0.565 0.000 0.768 22 P CB 1.560 32.919 31.700 -0.568 0.000 0.848 23 Q N 2.557 121.924 119.800 -0.722 0.000 2.394 23 Q HA 0.337 4.674 4.340 -0.005 0.000 0.259 23 Q C -0.611 174.999 176.000 -0.650 0.000 1.021 23 Q CA -0.276 55.190 55.803 -0.563 0.000 0.805 23 Q CB 0.793 29.410 28.738 -0.202 0.000 1.226 23 Q HN 0.472 nan 8.270 nan 0.000 0.476 24 F N 0.318 119.956 119.950 -0.520 0.000 2.781 24 F HA 0.399 4.923 4.527 -0.005 0.000 0.322 24 F C 0.977 176.496 175.800 -0.468 0.000 1.108 24 F CA -0.024 57.637 58.000 -0.564 0.000 1.179 24 F CB 1.354 39.715 39.000 -1.064 0.000 1.072 24 F HN 0.689 nan 8.300 nan 0.000 0.545 25 G N -0.349 108.098 108.800 -0.588 0.000 2.541 25 G HA2 -0.120 3.837 3.960 -0.005 0.000 0.686 25 G HA3 -0.120 3.837 3.960 -0.005 0.000 0.686 25 G C -1.421 172.880 174.900 -0.997 0.000 1.286 25 G CA -1.262 43.480 45.100 -0.596 0.000 0.894 25 G HN 0.064 nan 8.290 nan 0.000 0.575 26 W N 0.208 121.053 121.300 -0.759 0.000 2.538 26 W HA 0.638 5.295 4.660 -0.005 0.000 0.322 26 W C -0.987 175.031 176.519 -0.835 0.000 1.028 26 W CA -0.721 56.186 57.345 -0.729 0.000 1.228 26 W CB 1.777 30.675 29.460 -0.936 0.000 1.356 26 W HN 0.538 nan 8.180 nan 0.000 0.452 27 Y N 0.785 121.252 120.300 0.277 0.000 2.576 27 Y HA 0.658 5.205 4.550 -0.005 0.000 0.346 27 Y C -0.051 176.010 175.900 0.268 0.000 1.018 27 Y CA -1.412 56.845 58.100 0.262 0.000 1.050 27 Y CB 1.820 40.400 38.460 0.201 0.000 1.280 27 Y HN 0.363 nan 8.280 nan 0.000 0.474 28 A N 3.156 126.164 122.820 0.314 0.000 2.332 28 A HA 0.720 5.037 4.320 -0.005 0.000 0.300 28 A C -2.956 174.683 177.584 0.092 0.000 1.153 28 A CA -1.883 50.224 52.037 0.117 0.000 0.764 28 A CB 0.659 19.689 19.000 0.050 0.000 1.174 28 A HN 0.374 nan 8.150 nan 0.000 0.467 29 P HA 0.378 nan 4.420 nan 0.000 0.274 29 P C 0.371 177.680 177.300 0.014 0.000 1.246 29 P CA -0.111 62.965 63.100 -0.041 0.000 0.795 29 P CB 0.674 32.356 31.700 -0.028 0.000 1.006 30 A N 1.023 123.837 122.820 -0.010 0.000 2.613 30 A HA -0.166 4.151 4.320 -0.005 0.000 0.230 30 A C 1.090 178.675 177.584 0.003 0.000 1.051 30 A CA 0.314 52.376 52.037 0.042 0.000 0.754 30 A CB -0.939 18.060 19.000 -0.001 0.000 0.979 30 A HN 0.703 nan 8.150 nan 0.000 0.510 31 Y N 2.250 122.511 120.300 -0.064 0.000 2.181 31 Y HA -0.066 4.481 4.550 -0.005 0.000 0.288 31 Y C 1.884 177.563 175.900 -0.367 0.000 1.146 31 Y CA 2.250 60.189 58.100 -0.268 0.000 1.164 31 Y CB -0.118 38.264 38.460 -0.129 0.000 0.982 31 Y HN 0.829 nan 8.280 nan 0.000 0.515 32 T N -2.369 112.159 114.554 -0.043 0.000 2.936 32 T HA 0.302 4.649 4.350 -0.005 0.000 0.282 32 T C -1.453 173.249 174.700 0.002 0.000 1.003 32 T CA -0.545 61.529 62.100 -0.044 0.000 1.005 32 T CB 1.638 70.591 68.868 0.141 0.000 1.097 32 T HN 0.158 nan 8.240 nan 0.000 0.532 33 Y N -0.038 120.191 120.300 -0.119 0.000 2.346 33 Y HA 0.563 5.110 4.550 -0.006 0.000 0.332 33 Y C 0.185 176.056 175.900 -0.048 0.000 0.985 33 Y CA -0.731 57.313 58.100 -0.093 0.000 1.112 33 Y CB 1.379 39.760 38.460 -0.131 0.000 1.170 33 Y HN 1.123 nan 8.280 nan 0.000 0.447 34 G N 5.474 113.967 108.800 -0.513 0.000 2.403 34 G HA2 0.477 4.434 3.960 -0.005 0.000 0.259 34 G HA3 0.477 4.434 3.960 -0.005 0.000 0.259 34 G C -1.544 173.140 174.900 -0.360 0.000 1.244 34 G CA -0.164 44.736 45.100 -0.333 0.000 0.849 34 G HN 0.659 nan 8.290 nan 0.000 0.532 35 I N 0.930 121.436 120.570 -0.106 0.000 2.787 35 I HA 0.646 4.813 4.170 -0.005 0.000 0.294 35 I C -0.169 175.936 176.117 -0.019 0.000 1.365 35 I CA -0.371 60.925 61.300 -0.007 0.000 1.029 35 I CB 2.176 40.255 38.000 0.133 0.000 1.313 35 I HN 0.726 nan 8.210 nan 0.000 0.431 36 G N 7.097 115.887 108.800 -0.016 0.000 2.513 36 G HA2 0.717 4.674 3.960 -0.005 0.000 0.317 36 G HA3 0.717 4.674 3.960 -0.005 0.000 0.317 36 G C -1.816 172.935 174.900 -0.248 0.000 1.277 36 G CA -0.582 44.464 45.100 -0.089 0.000 0.955 36 G HN 0.575 nan 8.290 nan 0.000 0.484 37 L N 3.186 124.101 121.223 -0.514 0.000 2.404 37 L HA 0.446 4.783 4.340 -0.005 0.000 0.272 37 L C -0.960 175.613 176.870 -0.495 0.000 0.980 37 L CA -0.919 53.696 54.840 -0.374 0.000 0.836 37 L CB 2.027 43.955 42.059 -0.218 0.000 1.238 37 L HN 0.505 nan 8.230 nan 0.000 0.408 38 H N 2.863 121.984 119.070 0.085 0.000 2.887 38 H HA 0.739 5.291 4.556 -0.006 0.000 0.300 38 H C 0.104 175.492 175.328 0.099 0.000 1.038 38 H CA -0.646 55.460 56.048 0.097 0.000 1.352 38 H CB 2.066 31.869 29.762 0.067 0.000 1.473 38 H HN 0.828 nan 8.280 nan 0.000 0.503 39 G N 0.416 109.335 108.800 0.197 0.000 2.333 39 G HA2 0.355 4.312 3.960 -0.005 0.000 0.330 39 G HA3 0.355 4.312 3.960 -0.005 0.000 0.330 39 G C -0.148 174.873 174.900 0.202 0.000 1.465 39 G CA -0.301 44.896 45.100 0.162 0.000 0.996 39 G HN 0.915 nan 8.290 nan 0.000 0.655 40 A N -1.179 121.728 122.820 0.145 0.000 2.832 40 A HA 0.365 4.682 4.320 -0.005 0.000 0.280 40 A C 2.498 180.107 177.584 0.042 0.000 1.464 40 A CA 2.265 54.380 52.037 0.130 0.000 0.804 40 A CB -1.519 17.601 19.000 0.199 0.000 1.020 40 A HN 3.262 nan 8.150 nan 0.000 0.563 41 G N -3.965 104.824 108.800 -0.018 0.000 2.213 41 G HA2 -0.245 3.711 3.960 -0.005 0.000 0.236 41 G HA3 -0.245 3.711 3.960 -0.005 0.000 0.236 41 G C -0.006 174.765 174.900 -0.215 0.000 0.991 41 G CA 0.567 45.574 45.100 -0.155 0.000 0.629 41 G HN 1.444 nan 8.290 nan 0.000 0.517 42 Y N 0.750 121.084 120.300 0.057 0.000 2.334 42 Y HA 0.622 5.168 4.550 -0.006 0.000 0.328 42 Y C 0.159 176.089 175.900 0.050 0.000 1.130 42 Y CA -0.718 57.413 58.100 0.052 0.000 1.163 42 Y CB 1.805 40.279 38.460 0.024 0.000 1.207 42 Y HN 0.056 nan 8.280 nan 0.000 0.471 43 D N 2.144 122.680 120.400 0.225 0.000 2.584 43 D HA 0.357 4.994 4.640 -0.005 0.000 0.238 43 D C -1.675 174.698 176.300 0.122 0.000 1.302 43 D CA -0.157 53.947 54.000 0.173 0.000 0.884 43 D CB 0.434 41.359 40.800 0.209 0.000 1.456 43 D HN 0.337 nan 8.370 nan 0.000 0.528 44 V N -0.303 119.606 119.914 -0.008 0.000 3.040 44 V HA 0.974 5.091 4.120 -0.005 0.000 0.312 44 V C -0.407 175.600 176.094 -0.145 0.000 1.115 44 V CA -0.659 61.633 62.300 -0.013 0.000 0.998 44 V CB 1.958 33.891 31.823 0.183 0.000 1.042 44 V HN 0.319 nan 8.190 nan 0.000 0.433 45 T N -0.206 114.232 114.554 -0.194 0.000 2.912 45 T HA 0.998 5.345 4.350 -0.005 0.000 0.299 45 T C 0.076 174.686 174.700 -0.150 0.000 1.052 45 T CA -0.076 61.922 62.100 -0.169 0.000 0.996 45 T CB 1.335 70.097 68.868 -0.177 0.000 1.070 45 T HN 2.089 nan 8.240 nan 0.000 0.465 46 G N 1.788 110.546 108.800 -0.071 0.000 2.367 46 G HA2 0.477 4.434 3.960 -0.005 0.000 0.272 46 G HA3 0.477 4.434 3.960 -0.005 0.000 0.272 46 G C -2.067 172.849 174.900 0.026 0.000 1.271 46 G CA -0.352 44.737 45.100 -0.018 0.000 0.893 46 G HN 1.278 nan 8.290 nan 0.000 0.485 47 N N -1.796 116.976 118.700 0.119 0.000 2.494 47 N HA 0.749 5.486 4.740 -0.005 0.000 0.270 47 N C -1.096 174.546 175.510 0.220 0.000 1.285 47 N CA -0.040 53.090 53.050 0.133 0.000 0.812 47 N CB 2.479 41.024 38.487 0.097 0.000 1.557 47 N HN 0.789 nan 8.380 nan 0.000 0.487 48 T N -0.095 114.539 114.554 0.133 0.000 3.012 48 T HA 0.517 4.864 4.350 -0.005 0.000 0.330 48 T C -3.115 171.486 174.700 -0.163 0.000 1.321 48 T CA -1.271 60.824 62.100 -0.008 0.000 1.067 48 T CB 1.295 70.124 68.868 -0.064 0.000 1.235 48 T HN 0.465 nan 8.240 nan 0.000 0.479 49 P HA 0.288 nan 4.420 nan 0.000 0.264 49 P C 0.031 176.741 177.300 -0.983 0.000 1.193 49 P CA 0.286 62.999 63.100 -0.644 0.000 0.763 49 P CB -0.353 31.032 31.700 -0.524 0.000 0.810 50 F N 1.215 120.651 119.950 -0.858 0.000 3.100 50 F HA -0.275 4.249 4.527 -0.006 0.000 0.283 50 F C 1.281 176.760 175.800 -0.536 0.000 0.900 50 F CA 0.876 58.484 58.000 -0.654 0.000 1.010 50 F CB -2.500 36.151 39.000 -0.582 0.000 1.029 50 F HN 0.570 nan 8.300 nan 0.000 0.637 51 A N -2.265 120.358 122.820 -0.328 0.000 2.704 51 A HA -0.256 4.061 4.320 -0.005 0.000 0.299 51 A C 0.501 178.000 177.584 -0.141 0.000 1.507 51 A CA 0.939 52.827 52.037 -0.249 0.000 0.776 51 A CB -2.297 16.394 19.000 -0.516 0.000 1.027 51 A HN 0.537 nan 8.150 nan 0.000 0.475 52 Y N -1.525 118.715 120.300 -0.101 0.000 2.652 52 Y HA 0.211 4.758 4.550 -0.006 0.000 0.344 52 Y C -0.340 175.484 175.900 -0.127 0.000 1.254 52 Y CA -0.777 57.244 58.100 -0.131 0.000 1.480 52 Y CB -0.455 37.889 38.460 -0.194 0.000 1.345 52 Y HN 0.199 nan 8.280 nan 0.000 0.617 53 P HA -0.115 nan 4.420 nan 0.000 0.216 53 P C 0.375 177.642 177.300 -0.055 0.000 1.153 53 P CA 1.819 64.892 63.100 -0.044 0.000 0.858 53 P CB 0.153 31.813 31.700 -0.066 0.000 0.789 54 G N -0.430 108.357 108.800 -0.023 0.000 2.356 54 G HA2 0.451 4.408 3.960 -0.005 0.000 0.298 54 G HA3 0.451 4.408 3.960 -0.005 0.000 0.298 54 G C -1.027 173.872 174.900 -0.002 0.000 1.145 54 G CA -0.309 44.785 45.100 -0.010 0.000 0.850 54 G HN -0.060 nan 8.290 nan 0.000 0.487 55 L N 2.789 124.054 121.223 0.070 0.000 2.278 55 L HA 0.163 4.500 4.340 -0.005 0.000 0.287 55 L C 1.471 178.459 176.870 0.197 0.000 1.072 55 L CA 0.059 54.985 54.840 0.143 0.000 0.819 55 L CB 1.530 43.766 42.059 0.296 0.000 1.176 55 L HN 0.354 nan 8.230 nan 0.000 0.435 56 V N 3.263 123.070 119.914 -0.178 0.000 2.453 56 V HA -0.073 4.043 4.120 -0.005 0.000 0.247 56 V C 0.206 176.097 176.094 -0.338 0.000 1.048 56 V CA 1.177 63.212 62.300 -0.441 0.000 1.049 56 V CB -0.551 30.709 31.823 -0.937 0.000 0.672 56 V HN 0.475 nan 8.190 nan 0.000 0.457 57 F N -0.267 119.870 119.950 0.311 0.000 2.477 57 F HA 0.815 5.339 4.527 -0.005 0.000 0.335 57 F C 0.461 176.206 175.800 -0.093 0.000 1.130 57 F CA -0.409 57.652 58.000 0.101 0.000 0.948 57 F CB 1.447 40.495 39.000 0.080 0.000 1.154 57 F HN 0.083 nan 8.300 nan 0.000 0.439 58 G N 1.691 110.246 108.800 -0.408 0.000 2.323 58 G HA2 0.477 4.434 3.960 -0.005 0.000 0.291 58 G HA3 0.477 4.434 3.960 -0.005 0.000 0.291 58 G C -2.177 172.029 174.900 -1.157 0.000 1.278 58 G CA -0.708 44.061 45.100 -0.552 0.000 0.860 58 G HN 1.056 nan 8.290 nan 0.000 0.504 59 H N -2.143 116.407 119.070 -0.866 0.000 2.990 59 H HA 0.709 5.262 4.556 -0.005 0.000 0.336 59 H C -0.084 175.153 175.328 -0.152 0.000 1.306 59 H CA -0.396 55.223 56.048 -0.715 0.000 1.118 59 H CB 1.492 31.033 29.762 -0.368 0.000 1.856 59 H HN 0.580 nan 8.280 nan 0.000 0.538 60 N N -0.020 118.774 118.700 0.157 0.000 2.282 60 N HA 0.225 4.962 4.740 -0.005 0.000 0.240 60 N C 1.101 176.766 175.510 0.259 0.000 1.182 60 N CA -0.021 53.160 53.050 0.218 0.000 0.874 60 N CB 0.870 39.601 38.487 0.407 0.000 1.126 60 N HN 1.244 nan 8.380 nan 0.000 0.516 61 G N -0.981 108.085 108.800 0.443 0.000 2.234 61 G HA2 -0.327 3.630 3.960 -0.005 0.000 0.260 61 G HA3 -0.327 3.630 3.960 -0.005 0.000 0.260 61 G C 0.546 175.703 174.900 0.428 0.000 0.987 61 G CA 0.660 46.012 45.100 0.420 0.000 0.625 61 G HN 0.300 nan 8.290 nan 0.000 0.532 62 V N 0.363 120.506 119.914 0.383 0.000 2.948 62 V HA 0.480 4.597 4.120 -0.005 0.000 0.234 62 V C 1.083 177.176 176.094 -0.002 0.000 1.205 62 V CA 1.572 63.989 62.300 0.195 0.000 1.234 62 V CB 0.263 32.180 31.823 0.158 0.000 1.020 62 V HN 0.811 nan 8.190 nan 0.000 0.491 63 I N -0.862 119.812 120.570 0.173 0.000 2.892 63 I HA 0.871 5.038 4.170 -0.005 0.000 0.306 63 I C -0.500 175.800 176.117 0.305 0.000 1.078 63 I CA -0.443 60.864 61.300 0.013 0.000 1.032 63 I CB 2.445 40.425 38.000 -0.032 0.000 1.229 63 I HN 0.145 nan 8.210 nan 0.000 0.435 64 S N 2.189 117.967 115.700 0.131 0.000 2.568 64 S HA 0.846 5.313 4.470 -0.005 0.000 0.293 64 S C -1.352 173.278 174.600 0.050 0.000 1.089 64 S CA -0.612 57.583 58.200 -0.008 0.000 0.945 64 S CB 1.221 64.420 63.200 -0.002 0.000 1.077 64 S HN 1.012 nan 8.310 nan 0.000 0.485 65 W N 0.030 121.388 121.300 0.097 0.000 3.031 65 W HA 0.923 5.580 4.660 -0.006 0.000 0.337 65 W C -0.355 176.308 176.519 0.239 0.000 1.187 65 W CA -0.804 56.626 57.345 0.141 0.000 1.166 65 W CB 0.920 30.483 29.460 0.171 0.000 1.437 65 W HN 1.061 nan 8.180 nan 0.000 0.551 66 G N 0.117 109.268 108.800 0.584 0.000 2.608 66 G HA2 0.599 4.555 3.960 -0.005 0.000 0.291 66 G HA3 0.599 4.555 3.960 -0.005 0.000 0.291 66 G C -1.893 173.460 174.900 0.754 0.000 1.425 66 G CA -0.914 44.551 45.100 0.609 0.000 0.787 66 G HN 0.646 nan 8.290 nan 0.000 0.484 67 S N -1.393 114.788 115.700 0.801 0.000 2.588 67 S HA 0.904 5.371 4.470 -0.005 0.000 0.275 67 S C -0.662 174.396 174.600 0.763 0.000 1.130 67 S CA -0.046 58.664 58.200 0.851 0.000 0.855 67 S CB 2.030 65.695 63.200 0.775 0.000 1.116 67 S HN 1.543 nan 8.310 nan 0.000 0.472 68 T N -0.720 114.276 114.554 0.738 0.000 2.956 68 T HA 0.772 5.119 4.350 -0.005 0.000 0.312 68 T C -0.441 174.549 174.700 0.483 0.000 1.151 68 T CA -0.671 61.751 62.100 0.536 0.000 1.024 68 T CB 1.272 70.444 68.868 0.507 0.000 1.140 68 T HN 0.859 nan 8.240 nan 0.000 0.473 69 A N 1.405 124.450 122.820 0.374 0.000 2.546 69 A HA 0.539 4.855 4.320 -0.005 0.000 0.243 69 A C 1.511 179.283 177.584 0.314 0.000 1.063 69 A CA 0.270 52.435 52.037 0.214 0.000 0.757 69 A CB -0.445 18.612 19.000 0.095 0.000 0.991 69 A HN 1.372 nan 8.150 nan 0.000 0.503 70 G N 0.709 109.625 108.800 0.194 0.000 2.395 70 G HA2 0.197 4.154 3.960 -0.005 0.000 0.214 70 G HA3 0.197 4.154 3.960 -0.005 0.000 0.214 70 G C 0.435 175.739 174.900 0.674 0.000 1.177 70 G CA 0.570 45.937 45.100 0.444 0.000 0.794 70 G HN 0.960 nan 8.290 nan 0.000 0.532 71 F N -0.023 120.115 119.950 0.313 0.000 3.080 71 F HA -0.163 4.361 4.527 -0.005 0.000 0.292 71 F C 1.472 177.355 175.800 0.138 0.000 0.891 71 F CA -0.111 57.893 58.000 0.007 0.000 1.086 71 F CB -1.604 37.061 39.000 -0.558 0.000 1.095 71 F HN 0.352 nan 8.300 nan 0.000 0.633 72 G N -0.182 108.934 108.800 0.528 0.000 2.580 72 G HA2 0.383 4.340 3.960 -0.005 0.000 0.278 72 G HA3 0.383 4.340 3.960 -0.005 0.000 0.278 72 G C -0.747 174.359 174.900 0.343 0.000 1.212 72 G CA -0.243 45.200 45.100 0.572 0.000 0.939 72 G HN 0.170 nan 8.290 nan 0.000 0.513 73 D N -0.184 120.351 120.400 0.225 0.000 2.411 73 D HA 0.192 4.829 4.640 -0.005 0.000 0.225 73 D C 0.068 176.514 176.300 0.243 0.000 1.156 73 D CA -0.602 53.488 54.000 0.151 0.000 0.874 73 D CB 1.079 41.898 40.800 0.032 0.000 1.034 73 D HN 0.331 nan 8.370 nan 0.000 0.502 74 D N 2.063 122.610 120.400 0.245 0.000 2.503 74 D HA 0.055 4.692 4.640 -0.005 0.000 0.218 74 D C -0.373 176.020 176.300 0.155 0.000 1.183 74 D CA -0.175 53.931 54.000 0.176 0.000 0.827 74 D CB 0.104 40.992 40.800 0.148 0.000 1.034 74 D HN 0.072 nan 8.370 nan 0.000 0.510 75 V N 1.042 121.070 119.914 0.190 0.000 2.531 75 V HA 0.451 4.568 4.120 -0.005 0.000 0.301 75 V C -0.990 175.262 176.094 0.265 0.000 1.034 75 V CA -0.709 61.725 62.300 0.223 0.000 0.865 75 V CB 2.025 33.950 31.823 0.169 0.000 0.995 75 V HN -0.018 nan 8.190 nan 0.000 0.424 76 D N 3.482 124.116 120.400 0.390 0.000 2.601 76 D HA 0.590 5.227 4.640 -0.005 0.000 0.230 76 D C -0.635 175.781 176.300 0.193 0.000 1.106 76 D CA -0.339 53.840 54.000 0.299 0.000 0.873 76 D CB 2.800 43.855 40.800 0.425 0.000 1.515 76 D HN 0.290 nan 8.370 nan 0.000 0.468 77 I N 1.218 121.818 120.570 0.051 0.000 2.359 77 I HA 0.317 4.484 4.170 -0.005 0.000 0.294 77 I C -0.597 175.454 176.117 -0.110 0.000 0.987 77 I CA -0.612 60.725 61.300 0.062 0.000 1.225 77 I CB 0.739 38.779 38.000 0.067 0.000 1.366 77 I HN 0.078 nan 8.210 nan 0.000 0.466 78 F N 4.145 124.068 119.950 -0.045 0.000 2.411 78 F HA 0.465 4.989 4.527 -0.005 0.000 0.352 78 F C 0.639 176.373 175.800 -0.110 0.000 1.123 78 F CA -0.645 57.235 58.000 -0.199 0.000 1.044 78 F CB 1.681 40.319 39.000 -0.602 0.000 1.135 78 F HN 0.452 nan 8.300 nan 0.000 0.461 79 A N 3.928 126.747 122.820 -0.002 0.000 2.539 79 A HA 0.361 4.677 4.320 -0.005 0.000 0.306 79 A C -0.018 177.493 177.584 -0.122 0.000 1.392 79 A CA -0.579 51.357 52.037 -0.169 0.000 1.060 79 A CB -0.393 18.536 19.000 -0.118 0.000 1.134 79 A HN 0.562 nan 8.150 nan 0.000 0.542 80 E N 1.358 121.463 120.200 -0.158 0.000 2.283 80 E HA 0.186 4.532 4.350 -0.005 0.000 0.278 80 E C -0.012 176.560 176.600 -0.046 0.000 1.027 80 E CA -0.471 55.890 56.400 -0.066 0.000 0.843 80 E CB 1.248 30.871 29.700 -0.129 0.000 1.062 80 E HN 0.568 nan 8.360 nan 0.000 0.401 81 R N 3.508 124.034 120.500 0.043 0.000 2.210 81 R HA 0.253 4.589 4.340 -0.005 0.000 0.338 81 R C -0.749 175.667 176.300 0.195 0.000 1.062 81 R CA -0.086 56.058 56.100 0.073 0.000 0.902 81 R CB -0.327 29.991 30.300 0.030 0.000 1.050 81 R HN 0.395 nan 8.270 nan 0.000 0.461 82 L N 2.865 124.219 121.223 0.218 0.000 2.352 82 L HA 0.565 4.902 4.340 -0.005 0.000 0.269 82 L C 0.106 177.189 176.870 0.354 0.000 1.034 82 L CA -1.088 53.946 54.840 0.322 0.000 0.806 82 L CB 1.909 44.042 42.059 0.124 0.000 1.244 82 L HN 0.732 nan 8.230 nan 0.000 0.447 83 S N -0.182 115.664 115.700 0.243 0.000 2.549 83 S HA 0.583 5.050 4.470 -0.005 0.000 0.297 83 S C 0.626 175.179 174.600 -0.079 0.000 1.115 83 S CA -0.253 57.889 58.200 -0.097 0.000 1.059 83 S CB 1.898 64.685 63.200 -0.688 0.000 1.046 83 S HN 0.706 nan 8.310 nan 0.000 0.506 84 A N 1.812 124.583 122.820 -0.081 0.000 1.898 84 A HA 0.065 4.381 4.320 -0.005 0.000 0.216 84 A C 0.933 178.465 177.584 -0.087 0.000 1.181 84 A CA 0.788 52.788 52.037 -0.061 0.000 0.620 84 A CB -0.734 18.239 19.000 -0.045 0.000 0.819 84 A HN 0.926 nan 8.150 nan 0.000 0.442 85 E N -1.067 119.048 120.200 -0.141 0.000 2.561 85 E HA 0.397 4.744 4.350 -0.005 0.000 0.254 85 E C -0.457 176.017 176.600 -0.210 0.000 1.213 85 E CA -1.154 55.152 56.400 -0.156 0.000 0.995 85 E CB 0.216 29.811 29.700 -0.175 0.000 1.233 85 E HN 0.038 nan 8.360 nan 0.000 0.556 86 K N 0.626 120.893 120.400 -0.221 0.000 4.075 86 K HA -0.130 4.187 4.320 -0.005 0.000 0.278 86 K C -2.412 174.147 176.600 -0.068 0.000 0.862 86 K CA 0.211 56.339 56.287 -0.265 0.000 0.762 86 K CB -1.584 30.583 32.500 -0.555 0.000 1.660 86 K HN 0.388 nan 8.250 nan 0.000 0.437 87 P HA 0.206 nan 4.420 nan 0.000 0.281 87 P C 0.650 178.078 177.300 0.214 0.000 1.249 87 P CA 0.597 63.754 63.100 0.094 0.000 0.810 87 P CB 1.133 32.845 31.700 0.021 0.000 1.008 88 G N -0.232 108.584 108.800 0.026 0.000 2.136 88 G HA2 -0.225 3.732 3.960 -0.005 0.000 0.242 88 G HA3 -0.225 3.732 3.960 -0.005 0.000 0.242 88 G C -0.625 174.237 174.900 -0.064 0.000 0.989 88 G CA -0.145 44.872 45.100 -0.139 0.000 0.682 88 G HN 0.464 nan 8.290 nan 0.000 0.522 89 Y N -0.566 119.820 120.300 0.144 0.000 2.509 89 Y HA 0.706 5.253 4.550 -0.005 0.000 0.341 89 Y C 0.233 176.394 175.900 0.436 0.000 1.038 89 Y CA -0.989 57.270 58.100 0.266 0.000 1.089 89 Y CB 1.794 40.412 38.460 0.263 0.000 1.241 89 Y HN 0.469 nan 8.280 nan 0.000 0.468 90 Y N 0.243 120.792 120.300 0.414 0.000 2.571 90 Y HA 0.656 5.203 4.550 -0.005 0.000 0.341 90 Y C -2.089 173.750 175.900 -0.103 0.000 1.076 90 Y CA -1.755 56.456 58.100 0.185 0.000 1.029 90 Y CB 0.845 39.337 38.460 0.055 0.000 1.308 90 Y HN 0.519 nan 8.280 nan 0.000 0.461 91 L N 4.622 125.574 121.223 -0.452 0.000 2.290 91 L HA 0.458 4.794 4.340 -0.005 0.000 0.284 91 L C -0.917 175.828 176.870 -0.208 0.000 1.078 91 L CA 0.252 54.616 54.840 -0.794 0.000 0.815 91 L CB 0.197 41.571 42.059 -1.142 0.000 1.162 91 L HN 0.891 nan 8.230 nan 0.000 0.435 92 H N 5.318 124.165 119.070 -0.370 0.000 3.017 92 H HA 0.220 4.773 4.556 -0.005 0.000 0.340 92 H C -0.433 174.794 175.328 -0.168 0.000 1.014 92 H CA -0.546 55.404 56.048 -0.164 0.000 1.341 92 H CB 0.884 30.597 29.762 -0.082 0.000 1.739 92 H HN 0.841 nan 8.280 nan 0.000 0.506 93 N N 3.082 121.503 118.700 -0.466 0.000 2.688 93 N HA -0.218 4.519 4.740 -0.005 0.000 0.258 93 N C 0.811 176.187 175.510 -0.223 0.000 1.016 93 N CA 0.728 53.562 53.050 -0.361 0.000 0.747 93 N CB -0.689 37.544 38.487 -0.423 0.000 0.895 93 N HN 1.006 nan 8.380 nan 0.000 0.543 94 G N -0.233 108.445 108.800 -0.202 0.000 2.321 94 G HA2 -0.360 3.597 3.960 -0.005 0.000 0.287 94 G HA3 -0.360 3.597 3.960 -0.005 0.000 0.287 94 G C -0.209 174.593 174.900 -0.164 0.000 1.018 94 G CA 1.203 46.203 45.100 -0.167 0.000 0.855 94 G HN 0.581 nan 8.290 nan 0.000 0.507 95 K N -1.792 118.474 120.400 -0.223 0.000 2.469 95 K HA 0.465 4.782 4.320 -0.005 0.000 0.254 95 K C -1.062 175.380 176.600 -0.264 0.000 0.939 95 K CA -1.045 55.157 56.287 -0.142 0.000 0.812 95 K CB 1.542 33.999 32.500 -0.072 0.000 1.301 95 K HN 0.088 nan 8.250 nan 0.000 0.433 96 W N 2.203 123.486 121.300 -0.028 0.000 2.387 96 W HA 0.303 4.960 4.660 -0.005 0.000 0.310 96 W C -0.345 176.223 176.519 0.083 0.000 1.181 96 W CA -0.447 56.903 57.345 0.008 0.000 1.333 96 W CB 0.841 30.290 29.460 -0.018 0.000 1.286 96 W HN 0.094 nan 8.180 nan 0.000 0.455 97 V N 4.524 124.408 119.914 -0.050 0.000 2.481 97 V HA 0.278 4.395 4.120 -0.005 0.000 0.286 97 V C 0.432 176.335 176.094 -0.318 0.000 1.042 97 V CA -1.499 60.645 62.300 -0.260 0.000 0.928 97 V CB 1.310 32.764 31.823 -0.616 0.000 0.986 97 V HN 0.280 nan 8.190 nan 0.000 0.462 98 K N 3.732 123.949 120.400 -0.304 0.000 2.174 98 K HA 0.500 4.817 4.320 -0.005 0.000 0.275 98 K C -0.417 176.146 176.600 -0.061 0.000 1.015 98 K CA -0.436 55.534 56.287 -0.529 0.000 0.933 98 K CB 0.907 33.061 32.500 -0.578 0.000 1.025 98 K HN 0.611 nan 8.250 nan 0.000 0.463 99 M N 3.729 123.383 119.600 0.090 0.000 2.255 99 M HA 0.234 4.711 4.480 -0.005 0.000 0.336 99 M C -0.062 176.366 176.300 0.213 0.000 1.135 99 M CA -0.473 55.011 55.300 0.306 0.000 1.145 99 M CB 0.778 33.667 32.600 0.481 0.000 1.473 99 M HN 0.332 nan 8.290 nan 0.000 0.462 100 L N 1.563 122.871 121.223 0.143 0.000 2.371 100 L HA 0.465 4.801 4.340 -0.005 0.000 0.272 100 L C 0.089 176.906 176.870 -0.088 0.000 1.124 100 L CA -0.353 54.488 54.840 0.003 0.000 0.816 100 L CB 0.951 42.993 42.059 -0.028 0.000 1.129 100 L HN 0.793 nan 8.230 nan 0.000 0.448 101 S N 2.244 117.751 115.700 -0.322 0.000 2.579 101 S HA 0.851 5.317 4.470 -0.005 0.000 0.272 101 S C -0.941 173.374 174.600 -0.474 0.000 1.141 101 S CA -1.093 56.682 58.200 -0.709 0.000 0.843 101 S CB 2.600 64.935 63.200 -1.441 0.000 1.122 101 S HN 0.787 nan 8.310 nan 0.000 0.468 102 R N 0.539 120.747 120.500 -0.487 0.000 2.626 102 R HA 0.594 4.931 4.340 -0.005 0.000 0.274 102 R C -1.503 174.572 176.300 -0.375 0.000 1.031 102 R CA -0.685 55.211 56.100 -0.341 0.000 0.898 102 R CB 1.502 31.648 30.300 -0.257 0.000 1.222 102 R HN 0.689 nan 8.270 nan 0.000 0.455 103 E N 1.624 121.639 120.200 -0.309 0.000 2.242 103 E HA 0.216 4.562 4.350 -0.005 0.000 0.275 103 E C -0.784 175.603 176.600 -0.356 0.000 1.002 103 E CA -0.741 55.469 56.400 -0.318 0.000 0.841 103 E CB 1.497 31.071 29.700 -0.210 0.000 1.109 103 E HN 0.410 nan 8.360 nan 0.000 0.394 104 E N 1.320 121.216 120.200 -0.507 0.000 2.272 104 E HA 0.314 4.661 4.350 -0.005 0.000 0.269 104 E C -1.238 175.192 176.600 -0.282 0.000 0.877 104 E CA -0.576 55.523 56.400 -0.502 0.000 0.755 104 E CB 2.300 31.467 29.700 -0.889 0.000 1.192 104 E HN 0.312 nan 8.360 nan 0.000 0.422 105 T N 3.017 117.504 114.554 -0.113 0.000 2.770 105 T HA 0.431 4.778 4.350 -0.005 0.000 0.283 105 T C 0.252 174.982 174.700 0.051 0.000 0.988 105 T CA -0.628 61.470 62.100 -0.004 0.000 0.957 105 T CB 0.534 69.392 68.868 -0.015 0.000 0.930 105 T HN 0.198 nan 8.240 nan 0.000 0.443 106 I N 3.866 124.508 120.570 0.120 0.000 2.297 106 I HA 0.228 4.395 4.170 -0.005 0.000 0.291 106 I C 0.793 176.945 176.117 0.057 0.000 1.033 106 I CA -0.431 60.934 61.300 0.109 0.000 1.253 106 I CB 0.249 38.329 38.000 0.133 0.000 1.396 106 I HN 0.522 nan 8.210 nan 0.000 0.476 107 T N 6.221 120.795 114.554 0.033 0.000 2.817 107 T HA 0.456 4.803 4.350 -0.005 0.000 0.293 107 T C 0.261 174.971 174.700 0.017 0.000 0.964 107 T CA -0.317 61.795 62.100 0.020 0.000 1.085 107 T CB 1.570 70.443 68.868 0.008 0.000 0.921 107 T HN 0.292 nan 8.240 nan 0.000 0.502 108 V N 3.945 123.868 119.914 0.015 0.000 2.409 108 V HA 0.371 4.488 4.120 -0.005 0.000 0.291 108 V C 0.166 176.265 176.094 0.009 0.000 1.020 108 V CA -1.226 61.081 62.300 0.012 0.000 0.848 108 V CB 1.477 33.308 31.823 0.015 0.000 0.990 108 V HN 0.725 nan 8.190 nan 0.000 0.430 109 K N 4.478 124.881 120.400 0.006 0.000 2.419 109 K HA 0.087 4.404 4.320 -0.005 0.000 0.282 109 K C 0.555 177.160 176.600 0.007 0.000 1.056 109 K CA 0.980 57.270 56.287 0.006 0.000 1.035 109 K CB -0.883 31.620 32.500 0.004 0.000 0.921 109 K HN 0.745 nan 8.250 nan 0.000 0.472 110 N N 1.811 120.515 118.700 0.007 0.000 2.754 110 N HA -0.197 4.539 4.740 -0.005 0.000 0.248 110 N C -0.432 175.083 175.510 0.009 0.000 1.093 110 N CA 0.639 53.693 53.050 0.008 0.000 0.699 110 N CB -0.907 37.584 38.487 0.008 0.000 1.016 110 N HN 0.779 nan 8.380 nan 0.000 0.552 111 G N -0.743 108.063 108.800 0.010 0.000 2.645 111 G HA2 0.501 4.458 3.960 -0.005 0.000 0.292 111 G HA3 0.501 4.458 3.960 -0.005 0.000 0.292 111 G C -1.392 173.515 174.900 0.013 0.000 1.415 111 G CA -0.654 44.453 45.100 0.011 0.000 0.785 111 G HN 0.077 nan 8.290 nan 0.000 0.483 112 Q N -0.639 119.169 119.800 0.015 0.000 2.368 112 Q HA 0.568 4.905 4.340 -0.005 0.000 0.237 112 Q C 0.509 176.522 176.000 0.021 0.000 0.987 112 Q CA -0.189 55.624 55.803 0.017 0.000 0.896 112 Q CB 1.368 30.117 28.738 0.018 0.000 1.241 112 Q HN 0.779 nan 8.270 nan 0.000 0.485 113 A N 2.076 124.910 122.820 0.024 0.000 2.287 113 A HA 0.343 4.660 4.320 -0.005 0.000 0.273 113 A C -0.606 177.004 177.584 0.044 0.000 1.091 113 A CA -0.200 51.856 52.037 0.031 0.000 0.817 113 A CB 0.649 19.665 19.000 0.027 0.000 1.069 113 A HN 0.731 nan 8.150 nan 0.000 0.492 114 E N -0.288 119.952 120.200 0.066 0.000 2.275 114 E HA 0.470 4.816 4.350 -0.005 0.000 0.270 114 E C -1.037 175.658 176.600 0.158 0.000 0.882 114 E CA -0.510 55.947 56.400 0.096 0.000 0.758 114 E CB 2.188 31.941 29.700 0.090 0.000 1.195 114 E HN 0.761 nan 8.360 nan 0.000 0.419 115 T N 0.444 115.091 114.554 0.156 0.000 2.887 115 T HA 0.788 5.135 4.350 -0.005 0.000 0.288 115 T C -0.769 174.096 174.700 0.275 0.000 1.021 115 T CA -0.593 61.603 62.100 0.161 0.000 1.000 115 T CB 0.710 69.599 68.868 0.034 0.000 1.034 115 T HN 0.413 nan 8.240 nan 0.000 0.467 116 F N -0.955 118.995 119.950 -0.000 0.000 2.711 116 F HA 0.795 5.319 4.527 -0.005 0.000 0.313 116 F C -1.121 174.666 175.800 -0.021 0.000 1.141 116 F CA -1.112 56.896 58.000 0.012 0.000 0.941 116 F CB 0.943 39.960 39.000 0.029 0.000 1.349 116 F HN 0.589 nan 8.300 nan 0.000 0.464 117 T N 1.670 116.229 114.554 0.009 0.000 2.856 117 T HA 0.692 5.039 4.350 -0.005 0.000 0.283 117 T C -1.039 173.612 174.700 -0.082 0.000 1.008 117 T CA -0.657 61.322 62.100 -0.202 0.000 0.997 117 T CB 1.856 70.611 68.868 -0.189 0.000 0.992 117 T HN 0.597 nan 8.240 nan 0.000 0.454 118 V N 2.501 122.245 119.914 -0.284 0.000 2.459 118 V HA 0.534 4.651 4.120 -0.005 0.000 0.295 118 V C -1.079 174.848 176.094 -0.277 0.000 1.029 118 V CA -1.000 61.245 62.300 -0.093 0.000 0.874 118 V CB 1.333 33.120 31.823 -0.061 0.000 0.985 118 V HN 0.856 nan 8.190 nan 0.000 0.438 119 W N 3.549 124.858 121.300 0.014 0.000 2.627 119 W HA 0.834 5.492 4.660 -0.005 0.000 0.339 119 W C 0.138 176.636 176.519 -0.036 0.000 1.058 119 W CA -0.577 56.761 57.345 -0.012 0.000 1.223 119 W CB 1.650 31.109 29.460 -0.001 0.000 1.389 119 W HN 0.457 nan 8.180 nan 0.000 0.541 120 R N 1.090 121.716 120.500 0.210 0.000 2.668 120 R HA 0.638 4.975 4.340 -0.005 0.000 0.272 120 R C -0.609 175.687 176.300 -0.007 0.000 1.019 120 R CA -0.376 55.754 56.100 0.051 0.000 0.894 120 R CB 1.831 32.130 30.300 -0.002 0.000 1.228 120 R HN 0.593 nan 8.270 nan 0.000 0.460 121 T N -1.161 113.301 114.554 -0.154 0.000 2.807 121 T HA 0.190 4.537 4.350 -0.005 0.000 0.277 121 T C 0.852 175.377 174.700 -0.292 0.000 1.006 121 T CA -0.337 61.557 62.100 -0.343 0.000 1.006 121 T CB 1.170 69.487 68.868 -0.918 0.000 1.274 121 T HN 0.289 nan 8.240 nan 0.000 0.569 122 V N 0.621 120.310 119.914 -0.376 0.000 2.469 122 V HA -0.164 3.953 4.120 -0.005 0.000 0.251 122 V C 2.143 177.861 176.094 -0.626 0.000 1.064 122 V CA 2.235 64.244 62.300 -0.484 0.000 1.066 122 V CB -1.271 30.166 31.823 -0.642 0.000 0.667 122 V HN 0.953 nan 8.190 nan 0.000 0.461 123 H N -0.350 118.434 119.070 -0.477 0.000 2.415 123 H HA 0.473 5.026 4.556 -0.005 0.000 0.297 123 H C 0.992 176.111 175.328 -0.349 0.000 1.048 123 H CA 0.657 56.367 56.048 -0.564 0.000 1.365 123 H CB 0.211 29.555 29.762 -0.697 0.000 1.421 123 H HN 0.639 nan 8.280 nan 0.000 0.533 124 G N -0.700 108.005 108.800 -0.159 0.000 2.356 124 G HA2 -0.064 3.893 3.960 -0.005 0.000 0.288 124 G HA3 -0.064 3.893 3.960 -0.005 0.000 0.288 124 G C -1.621 173.244 174.900 -0.058 0.000 1.302 124 G CA -1.094 43.942 45.100 -0.106 0.000 0.887 124 G HN 0.067 nan 8.290 nan 0.000 0.521 125 N N 0.083 118.772 118.700 -0.018 0.000 2.479 125 N HA 0.393 5.130 4.740 -0.005 0.000 0.257 125 N C 0.429 175.976 175.510 0.062 0.000 1.232 125 N CA -0.335 52.734 53.050 0.032 0.000 0.920 125 N CB 0.490 39.008 38.487 0.053 0.000 1.105 125 N HN 0.387 nan 8.380 nan 0.000 0.444 126 I N 2.672 123.303 120.570 0.102 0.000 2.452 126 I HA 0.015 4.182 4.170 -0.005 0.000 0.287 126 I C 1.590 177.792 176.117 0.141 0.000 1.079 126 I CA 0.078 61.446 61.300 0.113 0.000 1.387 126 I CB 0.080 38.147 38.000 0.112 0.000 1.404 126 I HN 0.523 nan 8.210 nan 0.000 0.522 127 L N 5.538 126.849 121.223 0.146 0.000 2.034 127 L HA -0.056 4.281 4.340 -0.005 0.000 0.203 127 L C 0.779 177.740 176.870 0.151 0.000 1.074 127 L CA 1.066 55.994 54.840 0.147 0.000 0.748 127 L CB 0.104 42.253 42.059 0.150 0.000 0.905 127 L HN 0.731 nan 8.230 nan 0.000 0.439 128 Q N -1.634 118.281 119.800 0.192 0.000 2.522 128 Q HA 0.453 4.790 4.340 -0.005 0.000 0.285 128 Q C -1.088 175.035 176.000 0.204 0.000 0.982 128 Q CA -0.864 55.053 55.803 0.191 0.000 0.805 128 Q CB 1.827 30.678 28.738 0.188 0.000 1.457 128 Q HN 0.034 nan 8.270 nan 0.000 0.394 129 T N -1.821 112.809 114.554 0.127 0.000 2.900 129 T HA 0.536 4.882 4.350 -0.005 0.000 0.295 129 T C -1.283 173.459 174.700 0.071 0.000 1.044 129 T CA -0.640 61.488 62.100 0.045 0.000 0.995 129 T CB 1.836 70.690 68.868 -0.024 0.000 1.072 129 T HN 0.576 nan 8.240 nan 0.000 0.473 130 D N 1.543 121.965 120.400 0.036 0.000 2.440 130 D HA 0.278 4.915 4.640 -0.005 0.000 0.252 130 D C 0.817 177.125 176.300 0.013 0.000 1.180 130 D CA -0.523 53.509 54.000 0.052 0.000 0.894 130 D CB 1.689 42.547 40.800 0.097 0.000 1.111 130 D HN 0.676 nan 8.370 nan 0.000 0.544 131 Q N 0.919 120.728 119.800 0.016 0.000 2.472 131 Q HA 0.008 4.345 4.340 -0.005 0.000 0.208 131 Q C 1.737 177.745 176.000 0.013 0.000 0.958 131 Q CA 0.942 56.749 55.803 0.006 0.000 0.932 131 Q CB 0.111 28.851 28.738 0.004 0.000 1.007 131 Q HN 0.498 nan 8.270 nan 0.000 0.508 132 T N -2.493 112.074 114.554 0.021 0.000 2.978 132 T HA -0.027 4.320 4.350 -0.005 0.000 0.262 132 T C 1.829 176.544 174.700 0.023 0.000 1.063 132 T CA 1.295 63.409 62.100 0.023 0.000 1.140 132 T CB -0.229 68.656 68.868 0.030 0.000 0.886 132 T HN 0.252 nan 8.240 nan 0.000 0.470 133 T N 0.083 114.651 114.554 0.023 0.000 3.039 133 T HA 0.179 4.526 4.350 -0.005 0.000 0.250 133 T C 0.208 174.917 174.700 0.014 0.000 1.052 133 T CA 0.001 62.113 62.100 0.019 0.000 1.125 133 T CB -0.060 68.817 68.868 0.015 0.000 0.908 133 T HN 0.304 nan 8.240 nan 0.000 0.473 134 Q N 1.074 120.878 119.800 0.006 0.000 2.434 134 Q HA -0.096 4.241 4.340 -0.005 0.000 0.288 134 Q C -0.974 175.019 176.000 -0.013 0.000 1.372 134 Q CA 0.451 56.260 55.803 0.010 0.000 0.731 134 Q CB -2.523 26.239 28.738 0.039 0.000 1.126 134 Q HN 0.545 nan 8.270 nan 0.000 0.398 135 T N -0.076 114.435 114.554 -0.072 0.000 2.861 135 T HA 0.834 5.181 4.350 -0.005 0.000 0.287 135 T C -0.492 174.050 174.700 -0.262 0.000 1.003 135 T CA 0.053 62.038 62.100 -0.190 0.000 0.977 135 T CB 1.995 70.699 68.868 -0.272 0.000 0.996 135 T HN 0.400 nan 8.240 nan 0.000 0.448 136 A N 2.342 124.965 122.820 -0.328 0.000 2.393 136 A HA 0.768 5.085 4.320 -0.005 0.000 0.306 136 A C -1.739 175.616 177.584 -0.381 0.000 1.050 136 A CA -0.729 51.151 52.037 -0.261 0.000 0.724 136 A CB 0.909 19.819 19.000 -0.151 0.000 1.248 136 A HN 0.792 nan 8.150 nan 0.000 0.424 137 Y N 0.999 121.303 120.300 0.007 0.000 2.341 137 Y HA 0.543 5.090 4.550 -0.005 0.000 0.340 137 Y C 0.716 176.628 175.900 0.019 0.000 0.997 137 Y CA -0.012 58.097 58.100 0.015 0.000 1.149 137 Y CB 1.753 40.228 38.460 0.025 0.000 1.171 137 Y HN 0.818 nan 8.280 nan 0.000 0.494 138 A N 4.176 127.086 122.820 0.149 0.000 2.318 138 A HA 0.522 4.839 4.320 -0.005 0.000 0.324 138 A C -0.561 177.109 177.584 0.143 0.000 1.170 138 A CA -1.055 51.041 52.037 0.098 0.000 0.810 138 A CB 0.679 19.688 19.000 0.015 0.000 1.198 138 A HN 0.733 nan 8.150 nan 0.000 0.484 139 K N 2.002 122.464 120.400 0.103 0.000 2.284 139 K HA 0.344 4.661 4.320 -0.005 0.000 0.287 139 K C -0.321 176.306 176.600 0.045 0.000 1.081 139 K CA 0.055 56.399 56.287 0.094 0.000 0.910 139 K CB 0.518 33.063 32.500 0.076 0.000 1.088 139 K HN 0.572 nan 8.250 nan 0.000 0.478 140 S N 4.614 120.370 115.700 0.093 0.000 2.438 140 S HA 0.400 4.867 4.470 -0.005 0.000 0.316 140 S C -0.794 173.874 174.600 0.114 0.000 1.084 140 S CA -0.909 57.296 58.200 0.008 0.000 1.107 140 S CB 0.439 63.601 63.200 -0.064 0.000 0.981 140 S HN 0.629 nan 8.310 nan 0.000 0.466 141 R N 3.075 123.516 120.500 -0.099 0.000 2.346 141 R HA 0.568 4.904 4.340 -0.005 0.000 0.311 141 R C 1.161 177.379 176.300 -0.137 0.000 0.983 141 R CA -0.232 55.662 56.100 -0.344 0.000 0.880 141 R CB 1.064 30.574 30.300 -1.317 0.000 1.100 141 R HN 0.687 nan 8.270 nan 0.000 0.453 142 A N 3.818 126.629 122.820 -0.015 0.000 2.067 142 A HA -0.099 4.218 4.320 -0.005 0.000 0.219 142 A C 0.938 178.518 177.584 -0.008 0.000 1.158 142 A CA 0.722 52.781 52.037 0.035 0.000 0.661 142 A CB -0.380 18.523 19.000 -0.162 0.000 0.801 142 A HN 0.951 nan 8.150 nan 0.000 0.452 143 W N -0.541 120.763 121.300 0.006 0.000 3.353 143 W HA 0.252 4.909 4.660 -0.005 0.000 0.304 143 W C -0.613 175.908 176.519 0.003 0.000 1.273 143 W CA -0.472 56.852 57.345 -0.035 0.000 1.773 143 W CB -0.792 28.624 29.460 -0.074 0.000 1.095 143 W HN 0.173 nan 8.180 nan 0.000 0.676 144 D N 1.841 122.126 120.400 -0.190 0.000 2.472 144 D HA 0.187 4.824 4.640 -0.005 0.000 0.248 144 D C 1.526 177.834 176.300 0.014 0.000 1.174 144 D CA 2.113 56.030 54.000 -0.139 0.000 0.883 144 D CB 0.606 41.286 40.800 -0.200 0.000 1.149 144 D HN 0.384 nan 8.370 nan 0.000 0.488 145 G N 3.813 112.651 108.800 0.064 0.000 2.143 145 G HA2 -0.300 3.657 3.960 -0.005 0.000 0.249 145 G HA3 -0.300 3.657 3.960 -0.005 0.000 0.249 145 G C 0.792 175.728 174.900 0.059 0.000 0.981 145 G CA 0.506 45.635 45.100 0.049 0.000 0.665 145 G HN 0.585 nan 8.290 nan 0.000 0.528 146 K N -0.696 119.765 120.400 0.102 0.000 2.533 146 K HA 0.295 4.611 4.320 -0.005 0.000 0.202 146 K C 1.474 178.117 176.600 0.072 0.000 1.096 146 K CA 0.202 56.529 56.287 0.068 0.000 1.056 146 K CB 0.543 33.077 32.500 0.057 0.000 0.890 146 K HN 0.230 nan 8.250 nan 0.000 0.552 147 E N 0.756 121.026 120.200 0.116 0.000 2.038 147 E HA -0.166 4.181 4.350 -0.005 0.000 0.195 147 E C 1.749 178.347 176.600 -0.004 0.000 1.000 147 E CA 1.418 57.857 56.400 0.065 0.000 0.803 147 E CB -0.190 29.570 29.700 0.099 0.000 0.750 147 E HN -0.028 nan 8.360 nan 0.000 0.448 148 V N 1.070 120.986 119.914 0.003 0.000 2.343 148 V HA -0.262 3.855 4.120 -0.005 0.000 0.247 148 V C 2.226 178.306 176.094 -0.023 0.000 1.051 148 V CA 1.792 64.081 62.300 -0.018 0.000 1.036 148 V CB -0.910 30.906 31.823 -0.011 0.000 0.654 148 V HN 0.367 nan 8.190 nan 0.000 0.451 149 A N -0.329 122.479 122.820 -0.019 0.000 1.978 149 A HA -0.207 4.109 4.320 -0.005 0.000 0.220 149 A C 2.463 180.016 177.584 -0.052 0.000 1.170 149 A CA 2.200 54.217 52.037 -0.032 0.000 0.636 149 A CB -0.587 18.387 19.000 -0.042 0.000 0.810 149 A HN 0.527 nan 8.150 nan 0.000 0.448 150 S N -0.424 115.245 115.700 -0.052 0.000 2.368 150 S HA -0.070 4.397 4.470 -0.005 0.000 0.224 150 S C 1.854 176.493 174.600 0.065 0.000 1.029 150 S CA 1.095 59.264 58.200 -0.051 0.000 0.988 150 S CB -0.429 62.731 63.200 -0.066 0.000 0.838 150 S HN 0.552 nan 8.310 nan 0.000 0.462 151 L N 1.276 122.515 121.223 0.026 0.000 1.989 151 L HA -0.131 4.206 4.340 -0.005 0.000 0.211 151 L C 2.117 178.990 176.870 0.005 0.000 1.071 151 L CA 1.504 56.349 54.840 0.008 0.000 0.749 151 L CB -0.352 41.654 42.059 -0.088 0.000 0.890 151 L HN 0.336 nan 8.230 nan 0.000 0.431 152 L N -0.772 120.415 121.223 -0.060 0.000 2.093 152 L HA -0.173 4.164 4.340 -0.005 0.000 0.208 152 L C 2.807 179.565 176.870 -0.186 0.000 1.085 152 L CA 1.004 55.735 54.840 -0.182 0.000 0.755 152 L CB -0.731 41.267 42.059 -0.101 0.000 0.904 152 L HN 0.299 nan 8.230 nan 0.000 0.435 153 A N -0.614 122.176 122.820 -0.051 0.000 1.902 153 A HA -0.247 4.069 4.320 -0.005 0.000 0.217 153 A C 2.107 179.718 177.584 0.046 0.000 1.181 153 A CA 1.225 53.242 52.037 -0.033 0.000 0.623 153 A CB -0.869 18.039 19.000 -0.153 0.000 0.818 153 A HN 0.557 nan 8.150 nan 0.000 0.443 154 W N 1.121 122.425 121.300 0.007 0.000 2.374 154 W HA -0.101 4.555 4.660 -0.006 0.000 0.288 154 W C 2.105 178.510 176.519 -0.190 0.000 1.218 154 W CA 1.978 59.293 57.345 -0.050 0.000 1.245 154 W CB -0.837 28.602 29.460 -0.035 0.000 1.126 154 W HN 0.427 nan 8.180 nan 0.000 0.545 155 T N -1.674 112.891 114.554 0.018 0.000 2.770 155 T HA -0.145 4.202 4.350 -0.005 0.000 0.258 155 T C 1.301 175.998 174.700 -0.005 0.000 1.039 155 T CA 1.541 63.596 62.100 -0.076 0.000 1.143 155 T CB -0.679 68.068 68.868 -0.201 0.000 0.866 155 T HN 0.213 nan 8.240 nan 0.000 0.428 156 H N 1.708 120.830 119.070 0.087 0.000 2.489 156 H HA -0.063 4.490 4.556 -0.006 0.000 0.293 156 H C 2.497 177.804 175.328 -0.035 0.000 1.066 156 H CA 1.136 57.210 56.048 0.044 0.000 1.305 156 H CB -0.061 29.693 29.762 -0.013 0.000 1.386 156 H HN 0.476 nan 8.280 nan 0.000 0.551 157 Q N 0.533 120.320 119.800 -0.021 0.000 2.230 157 Q HA -0.096 4.241 4.340 -0.005 0.000 0.202 157 Q C 1.821 177.660 176.000 -0.270 0.000 0.963 157 Q CA 1.277 56.991 55.803 -0.149 0.000 0.866 157 Q CB -0.294 28.239 28.738 -0.341 0.000 0.931 157 Q HN 0.456 nan 8.270 nan 0.000 0.452 158 M N 0.430 119.824 119.600 -0.343 0.000 2.279 158 M HA -0.106 4.371 4.480 -0.005 0.000 0.264 158 M C 1.458 177.791 176.300 0.055 0.000 1.062 158 M CA 1.634 56.730 55.300 -0.340 0.000 1.099 158 M CB -0.180 32.434 32.600 0.025 0.000 1.394 158 M HN 0.218 nan 8.290 nan 0.000 0.426 159 K N 0.265 120.699 120.400 0.057 0.000 2.400 159 K HA 0.231 4.548 4.320 -0.005 0.000 0.194 159 K C 0.704 177.350 176.600 0.077 0.000 1.033 159 K CA -0.053 56.246 56.287 0.021 0.000 1.021 159 K CB 0.011 32.429 32.500 -0.137 0.000 0.808 159 K HN 0.202 nan 8.250 nan 0.000 0.505 160 A N 1.900 124.796 122.820 0.126 0.000 2.520 160 A HA 0.001 4.318 4.320 -0.005 0.000 0.235 160 A C 0.520 178.245 177.584 0.236 0.000 1.065 160 A CA 0.407 52.563 52.037 0.198 0.000 0.764 160 A CB 0.288 19.491 19.000 0.337 0.000 1.002 160 A HN 0.209 nan 8.150 nan 0.000 0.502 161 K N 0.250 120.778 120.400 0.214 0.000 2.438 161 K HA 0.095 4.412 4.320 -0.005 0.000 0.206 161 K C -0.485 176.257 176.600 0.237 0.000 1.081 161 K CA 0.371 56.778 56.287 0.200 0.000 1.053 161 K CB 0.262 32.844 32.500 0.137 0.000 0.908 161 K HN 0.938 nan 8.250 nan 0.000 0.556 162 N N -2.394 116.491 118.700 0.308 0.000 3.106 162 N HA -0.020 4.717 4.740 -0.005 0.000 0.253 162 N C -0.082 175.676 175.510 0.413 0.000 1.506 162 N CA -0.963 52.307 53.050 0.368 0.000 0.876 162 N CB -0.207 38.422 38.487 0.235 0.000 1.452 162 N HN -0.070 nan 8.380 nan 0.000 0.542 163 W N 0.623 121.932 121.300 0.016 0.000 2.355 163 W HA -0.185 4.472 4.660 -0.005 0.000 0.309 163 W C 1.052 177.541 176.519 -0.050 0.000 1.206 163 W CA 2.262 59.419 57.345 -0.315 0.000 1.284 163 W CB -0.019 29.019 29.460 -0.702 0.000 1.145 163 W HN 0.700 nan 8.180 nan 0.000 0.502 164 Q N 0.418 120.215 119.800 -0.005 0.000 2.030 164 Q HA -0.258 4.079 4.340 -0.005 0.000 0.204 164 Q C 2.036 177.988 176.000 -0.079 0.000 0.986 164 Q CA 2.278 58.041 55.803 -0.067 0.000 0.843 164 Q CB -0.721 28.030 28.738 0.021 0.000 0.904 164 Q HN 0.419 nan 8.270 nan 0.000 0.420 165 E N -0.043 120.172 120.200 0.025 0.000 2.072 165 E HA -0.187 4.160 4.350 -0.005 0.000 0.191 165 E C 1.653 178.270 176.600 0.028 0.000 0.985 165 E CA 0.777 57.190 56.400 0.022 0.000 0.801 165 E CB -0.214 29.536 29.700 0.083 0.000 0.750 165 E HN 0.386 nan 8.360 nan 0.000 0.452 166 W N 2.035 123.288 121.300 -0.079 0.000 2.335 166 W HA -0.230 4.427 4.660 -0.006 0.000 0.311 166 W C 2.579 178.974 176.519 -0.206 0.000 1.213 166 W CA 2.786 60.096 57.345 -0.059 0.000 1.274 166 W CB -0.470 29.070 29.460 0.134 0.000 1.148 166 W HN 0.057 nan 8.180 nan 0.000 0.498 167 T N -1.641 112.668 114.554 -0.408 0.000 2.962 167 T HA -0.204 4.143 4.350 -0.005 0.000 0.270 167 T C 1.542 175.896 174.700 -0.575 0.000 1.088 167 T CA 1.558 63.287 62.100 -0.619 0.000 1.127 167 T CB -0.497 67.973 68.868 -0.663 0.000 0.883 167 T HN 0.384 nan 8.240 nan 0.000 0.493 168 Q N 0.216 119.769 119.800 -0.412 0.000 2.170 168 Q HA -0.094 4.243 4.340 -0.005 0.000 0.203 168 Q C 2.597 178.332 176.000 -0.441 0.000 0.976 168 Q CA 1.222 56.793 55.803 -0.386 0.000 0.858 168 Q CB -0.086 28.506 28.738 -0.244 0.000 0.907 168 Q HN 0.495 nan 8.270 nan 0.000 0.433 169 Q N -0.402 119.150 119.800 -0.413 0.000 2.137 169 Q HA 0.016 4.353 4.340 -0.005 0.000 0.198 169 Q C 2.039 177.669 176.000 -0.617 0.000 0.960 169 Q CA 1.195 56.773 55.803 -0.375 0.000 0.847 169 Q CB -0.283 28.334 28.738 -0.203 0.000 0.915 169 Q HN 0.357 nan 8.270 nan 0.000 0.448 170 A N 1.286 123.595 122.820 -0.852 0.000 1.940 170 A HA -0.096 4.221 4.320 -0.005 0.000 0.219 170 A C 2.275 179.191 177.584 -1.113 0.000 1.176 170 A CA 1.830 53.116 52.037 -1.252 0.000 0.631 170 A CB -0.656 17.706 19.000 -1.062 0.000 0.814 170 A HN 0.337 nan 8.150 nan 0.000 0.446 171 A N -0.522 121.528 122.820 -1.283 0.000 2.125 171 A HA -0.126 4.190 4.320 -0.005 0.000 0.219 171 A C 1.941 179.078 177.584 -0.744 0.000 1.156 171 A CA 1.667 52.840 52.037 -1.440 0.000 0.671 171 A CB -0.305 17.746 19.000 -1.583 0.000 0.794 171 A HN 0.573 nan 8.150 nan 0.000 0.459 172 K N -0.919 119.117 120.400 -0.607 0.000 2.353 172 K HA 0.094 4.411 4.320 -0.005 0.000 0.195 172 K C 0.474 176.831 176.600 -0.404 0.000 1.031 172 K CA -0.191 55.851 56.287 -0.408 0.000 1.079 172 K CB 0.354 32.675 32.500 -0.299 0.000 0.857 172 K HN 0.271 nan 8.250 nan 0.000 0.535 173 Q N 1.019 120.454 119.800 -0.607 0.000 2.307 173 Q HA 0.197 4.533 4.340 -0.005 0.000 0.259 173 Q C 0.096 175.797 176.000 -0.498 0.000 0.998 173 Q CA -0.006 55.416 55.803 -0.635 0.000 0.923 173 Q CB 1.489 29.546 28.738 -1.135 0.000 1.196 173 Q HN 0.233 nan 8.270 nan 0.000 0.416 174 A N 5.362 127.987 122.820 -0.326 0.000 2.267 174 A HA 0.216 4.533 4.320 -0.005 0.000 0.213 174 A C 0.628 178.069 177.584 -0.239 0.000 1.192 174 A CA -0.029 51.871 52.037 -0.228 0.000 0.851 174 A CB 0.308 19.268 19.000 -0.067 0.000 0.881 174 A HN 0.650 nan 8.150 nan 0.000 0.494 175 L N -0.552 120.474 121.223 -0.329 0.000 2.439 175 L HA 0.257 4.594 4.340 -0.005 0.000 0.261 175 L C 0.836 177.525 176.870 -0.302 0.000 1.153 175 L CA -0.421 54.182 54.840 -0.395 0.000 0.808 175 L CB 0.822 42.635 42.059 -0.410 0.000 1.126 175 L HN 0.049 nan 8.230 nan 0.000 0.460 176 T N 3.889 118.315 114.554 -0.213 0.000 2.978 176 T HA 0.369 4.716 4.350 -0.005 0.000 0.278 176 T C -0.341 174.297 174.700 -0.103 0.000 0.945 176 T CA -0.285 61.754 62.100 -0.103 0.000 1.070 176 T CB -0.918 68.031 68.868 0.135 0.000 0.948 176 T HN 0.217 nan 8.240 nan 0.000 0.617 177 I N 4.206 124.675 120.570 -0.169 0.000 2.619 177 I HA 0.398 4.565 4.170 -0.005 0.000 0.292 177 I C -0.227 175.885 176.117 -0.008 0.000 1.100 177 I CA -1.193 60.115 61.300 0.014 0.000 1.043 177 I CB 2.096 40.188 38.000 0.153 0.000 1.239 177 I HN 0.436 nan 8.210 nan 0.000 0.420 178 N N 4.016 122.867 118.700 0.252 0.000 2.472 178 N HA 0.250 4.987 4.740 -0.005 0.000 0.277 178 N C -1.194 174.517 175.510 0.336 0.000 1.081 178 N CA -0.138 53.057 53.050 0.241 0.000 0.973 178 N CB 1.403 40.213 38.487 0.537 0.000 1.105 178 N HN 0.382 nan 8.380 nan 0.000 0.470 179 W N 2.300 123.497 121.300 -0.171 0.000 2.573 179 W HA 0.394 5.051 4.660 -0.005 0.000 0.326 179 W C -0.646 175.926 176.519 0.088 0.000 1.049 179 W CA -0.568 56.830 57.345 0.089 0.000 1.220 179 W CB 0.415 29.923 29.460 0.080 0.000 1.373 179 W HN 0.355 nan 8.180 nan 0.000 0.507 180 Y N 2.549 123.358 120.300 0.848 0.000 2.446 180 Y HA 0.446 4.993 4.550 -0.005 0.000 0.345 180 Y C -0.780 175.352 175.900 0.387 0.000 0.984 180 Y CA -1.528 56.955 58.100 0.638 0.000 1.058 180 Y CB 1.781 40.517 38.460 0.459 0.000 1.220 180 Y HN 0.322 nan 8.280 nan 0.000 0.455 181 Y N 1.465 121.859 120.300 0.157 0.000 2.462 181 Y HA 0.868 5.415 4.550 -0.005 0.000 0.346 181 Y C -1.206 174.727 175.900 0.055 0.000 0.976 181 Y CA -1.118 56.868 58.100 -0.190 0.000 1.044 181 Y CB 1.606 39.731 38.460 -0.558 0.000 1.230 181 Y HN 0.775 nan 8.280 nan 0.000 0.455 182 A N 4.109 126.669 122.820 -0.433 0.000 2.572 182 A HA 0.694 5.011 4.320 -0.005 0.000 0.295 182 A C -1.869 175.295 177.584 -0.700 0.000 1.072 182 A CA -0.438 51.427 52.037 -0.287 0.000 0.691 182 A CB 1.492 20.518 19.000 0.042 0.000 1.291 182 A HN 0.802 nan 8.150 nan 0.000 0.404 183 D N -0.772 119.242 120.400 -0.644 0.000 2.592 183 D HA 0.456 5.093 4.640 -0.005 0.000 0.263 183 D C 0.627 176.180 176.300 -1.244 0.000 1.132 183 D CA -0.066 53.334 54.000 -1.000 0.000 0.996 183 D CB 0.452 40.991 40.800 -0.434 0.000 1.442 183 D HN 0.383 nan 8.370 nan 0.000 0.486 184 V N 0.001 119.232 119.914 -1.139 0.000 2.720 184 V HA -0.144 3.972 4.120 -0.005 0.000 0.256 184 V C 1.312 177.302 176.094 -0.174 0.000 1.082 184 V CA 1.343 63.341 62.300 -0.502 0.000 1.101 184 V CB -0.987 30.771 31.823 -0.108 0.000 0.693 184 V HN 0.553 nan 8.190 nan 0.000 0.479 185 N N 0.598 119.208 118.700 -0.149 0.000 2.412 185 N HA 0.117 4.854 4.740 -0.005 0.000 0.184 185 N C 1.642 177.126 175.510 -0.043 0.000 1.101 185 N CA 1.081 54.102 53.050 -0.050 0.000 0.881 185 N CB 0.894 39.376 38.487 -0.008 0.000 0.969 185 N HN 0.663 nan 8.380 nan 0.000 0.459 186 G N 0.773 109.530 108.800 -0.072 0.000 2.159 186 G HA2 -0.225 3.732 3.960 -0.005 0.000 0.227 186 G HA3 -0.225 3.732 3.960 -0.005 0.000 0.227 186 G C -0.171 174.697 174.900 -0.055 0.000 0.986 186 G CA -0.494 44.584 45.100 -0.036 0.000 0.651 186 G HN 0.250 nan 8.290 nan 0.000 0.523 187 N N 0.813 119.482 118.700 -0.052 0.000 2.530 187 N HA 0.572 5.309 4.740 -0.005 0.000 0.273 187 N C 0.540 176.052 175.510 0.003 0.000 1.173 187 N CA 0.725 53.729 53.050 -0.078 0.000 0.967 187 N CB 1.325 39.870 38.487 0.098 0.000 1.109 187 N HN 0.827 nan 8.380 nan 0.000 0.453 188 I N -2.641 117.857 120.570 -0.120 0.000 2.730 188 I HA 0.869 5.036 4.170 -0.005 0.000 0.298 188 I C -0.067 176.065 176.117 0.025 0.000 1.089 188 I CA -0.973 60.369 61.300 0.070 0.000 1.041 188 I CB 2.369 40.409 38.000 0.068 0.000 1.235 188 I HN 0.416 nan 8.210 nan 0.000 0.423 189 G N 3.001 111.990 108.800 0.315 0.000 2.692 189 G HA2 0.609 4.566 3.960 -0.005 0.000 0.291 189 G HA3 0.609 4.566 3.960 -0.005 0.000 0.291 189 G C -2.601 172.707 174.900 0.680 0.000 1.423 189 G CA -0.611 44.683 45.100 0.324 0.000 0.843 189 G HN 0.795 nan 8.290 nan 0.000 0.486 190 Y N 0.155 120.796 120.300 0.567 0.000 2.470 190 Y HA 0.681 5.228 4.550 -0.005 0.000 0.341 190 Y C -1.467 174.695 175.900 0.437 0.000 1.021 190 Y CA -1.121 57.227 58.100 0.413 0.000 1.025 190 Y CB 2.262 40.872 38.460 0.250 0.000 1.266 190 Y HN 0.573 nan 8.280 nan 0.000 0.448 191 V N 5.233 124.921 119.914 -0.377 0.000 2.668 191 V HA 0.203 4.320 4.120 -0.005 0.000 0.304 191 V C -1.237 174.438 176.094 -0.699 0.000 1.071 191 V CA -0.869 61.159 62.300 -0.453 0.000 0.894 191 V CB 1.512 33.255 31.823 -0.134 0.000 1.008 191 V HN 0.843 nan 8.190 nan 0.000 0.425 192 H N 3.399 122.025 119.070 -0.740 0.000 2.969 192 H HA 0.492 5.045 4.556 -0.005 0.000 0.269 192 H C 0.572 175.755 175.328 -0.243 0.000 1.223 192 H CA 0.302 56.095 56.048 -0.425 0.000 1.400 192 H CB 0.546 30.082 29.762 -0.377 0.000 1.500 192 H HN 0.865 nan 8.280 nan 0.000 0.486 193 T N 1.865 116.103 114.554 -0.527 0.000 2.849 193 T HA 0.680 5.027 4.350 -0.005 0.000 0.284 193 T C 0.524 174.992 174.700 -0.385 0.000 1.004 193 T CA 0.057 61.869 62.100 -0.480 0.000 1.021 193 T CB 1.328 69.665 68.868 -0.886 0.000 1.013 193 T HN 0.972 nan 8.240 nan 0.000 0.527 194 G N -0.449 108.159 108.800 -0.320 0.000 2.334 194 G HA2 0.510 4.467 3.960 -0.005 0.000 0.566 194 G HA3 0.510 4.467 3.960 -0.005 0.000 0.566 194 G C -0.764 173.859 174.900 -0.462 0.000 1.413 194 G CA -0.504 44.338 45.100 -0.431 0.000 0.993 194 G HN 1.302 nan 8.290 nan 0.000 0.642 195 A N 0.375 122.880 122.820 -0.526 0.000 2.276 195 A HA 0.795 5.112 4.320 -0.005 0.000 0.300 195 A C -0.964 176.207 177.584 -0.687 0.000 1.235 195 A CA -0.245 51.560 52.037 -0.387 0.000 0.867 195 A CB 0.237 19.141 19.000 -0.160 0.000 1.137 195 A HN 1.085 nan 8.150 nan 0.000 0.527 196 Y N 2.954 123.228 120.300 -0.043 0.000 2.409 196 Y HA 0.485 5.032 4.550 -0.005 0.000 0.343 196 Y C -2.183 173.562 175.900 -0.258 0.000 0.973 196 Y CA -2.748 55.280 58.100 -0.120 0.000 1.064 196 Y CB 1.778 40.218 38.460 -0.034 0.000 1.207 196 Y HN 0.500 nan 8.280 nan 0.000 0.452 197 P HA 0.009 nan 4.420 nan 0.000 0.272 197 P C -0.600 176.490 177.300 -0.350 0.000 1.223 197 P CA -0.105 62.570 63.100 -0.709 0.000 0.784 197 P CB 0.963 31.527 31.700 -1.893 0.000 0.923 198 D N 2.406 122.693 120.400 -0.188 0.000 2.467 198 D HA 0.141 4.778 4.640 -0.005 0.000 0.220 198 D C -0.179 176.141 176.300 0.034 0.000 1.103 198 D CA -0.406 53.571 54.000 -0.038 0.000 0.886 198 D CB 0.133 40.949 40.800 0.026 0.000 1.025 198 D HN 0.139 nan 8.370 nan 0.000 0.514 199 R N 2.335 122.839 120.500 0.006 0.000 2.500 199 R HA 0.261 4.598 4.340 -0.005 0.000 0.275 199 R C 0.448 176.886 176.300 0.230 0.000 1.051 199 R CA -0.843 55.359 56.100 0.169 0.000 1.088 199 R CB 0.754 31.067 30.300 0.022 0.000 1.063 199 R HN 0.383 nan 8.270 nan 0.000 0.511 200 Q N 0.791 120.813 119.800 0.369 0.000 2.364 200 Q HA 0.025 4.362 4.340 -0.005 0.000 0.267 200 Q C -0.141 176.016 176.000 0.260 0.000 0.999 200 Q CA 0.343 56.288 55.803 0.236 0.000 0.886 200 Q CB 1.080 29.874 28.738 0.093 0.000 1.243 200 Q HN 0.472 nan 8.270 nan 0.000 0.415 201 S N 0.684 116.468 115.700 0.140 0.000 2.544 201 S HA 0.280 4.747 4.470 -0.005 0.000 0.290 201 S C 0.882 175.626 174.600 0.241 0.000 1.276 201 S CA 1.028 59.316 58.200 0.147 0.000 1.075 201 S CB -0.192 63.055 63.200 0.079 0.000 0.849 201 S HN 0.797 nan 8.310 nan 0.000 0.494 202 G N 3.165 112.124 108.800 0.266 0.000 2.132 202 G HA2 -0.231 3.726 3.960 -0.005 0.000 0.234 202 G HA3 -0.231 3.726 3.960 -0.005 0.000 0.234 202 G C -0.096 175.033 174.900 0.383 0.000 0.989 202 G CA 0.362 45.644 45.100 0.304 0.000 0.676 202 G HN 0.939 nan 8.290 nan 0.000 0.522 203 H N 0.677 119.940 119.070 0.322 0.000 2.723 203 H HA 0.485 5.037 4.556 -0.005 0.000 0.294 203 H C -0.644 174.716 175.328 0.053 0.000 1.079 203 H CA -0.453 55.721 56.048 0.210 0.000 1.411 203 H CB 0.816 30.781 29.762 0.338 0.000 1.439 203 H HN 0.099 nan 8.280 nan 0.000 0.474 204 D N 7.467 128.007 120.400 0.234 0.000 2.396 204 D HA 0.080 4.717 4.640 -0.005 0.000 0.225 204 D C -1.685 174.725 176.300 0.184 0.000 1.121 204 D CA -2.618 51.459 54.000 0.128 0.000 0.853 204 D CB 1.545 42.361 40.800 0.027 0.000 1.043 204 D HN 0.443 nan 8.370 nan 0.000 0.500 205 P HA -0.028 nan 4.420 nan 0.000 0.239 205 P C 0.718 178.041 177.300 0.038 0.000 1.184 205 P CA 0.347 63.450 63.100 0.005 0.000 0.760 205 P CB 0.359 31.992 31.700 -0.111 0.000 0.884 206 R N -0.994 119.529 120.500 0.039 0.000 2.246 206 R HA 0.260 4.597 4.340 -0.005 0.000 0.199 206 R C 0.732 177.051 176.300 0.030 0.000 0.984 206 R CA 0.349 56.471 56.100 0.037 0.000 1.015 206 R CB 0.001 30.323 30.300 0.038 0.000 0.930 206 R HN 0.234 nan 8.270 nan 0.000 0.475 207 L N 0.378 121.610 121.223 0.015 0.000 2.393 207 L HA 0.458 4.795 4.340 -0.005 0.000 0.260 207 L C -2.449 174.380 176.870 -0.068 0.000 1.002 207 L CA -2.687 52.137 54.840 -0.027 0.000 0.818 207 L CB 2.021 44.050 42.059 -0.050 0.000 1.369 207 L HN -0.246 nan 8.230 nan 0.000 0.412 208 P HA 0.110 nan 4.420 nan 0.000 0.268 208 P C -1.139 175.981 177.300 -0.300 0.000 1.208 208 P CA -0.246 62.776 63.100 -0.131 0.000 0.777 208 P CB 0.505 32.212 31.700 0.011 0.000 0.875 209 V N -1.456 118.174 119.914 -0.473 0.000 2.864 209 V HA 0.671 4.788 4.120 -0.005 0.000 0.314 209 V C -2.745 173.104 176.094 -0.410 0.000 1.073 209 V CA -3.255 58.638 62.300 -0.678 0.000 0.956 209 V CB 1.525 32.753 31.823 -0.991 0.000 1.023 209 V HN 0.285 nan 8.190 nan 0.000 0.435 210 P HA 0.281 nan 4.420 nan 0.000 0.268 210 P C 0.665 178.074 177.300 0.182 0.000 1.205 210 P CA 0.360 63.449 63.100 -0.019 0.000 0.771 210 P CB 0.803 32.541 31.700 0.063 0.000 0.858 211 G N 0.720 109.629 108.800 0.181 0.000 3.434 211 G HA2 -0.001 3.956 3.960 -0.005 0.000 0.258 211 G HA3 -0.001 3.956 3.960 -0.005 0.000 0.258 211 G C 0.945 176.077 174.900 0.387 0.000 1.128 211 G CA 0.108 45.344 45.100 0.228 0.000 0.792 211 G HN 0.538 nan 8.290 nan 0.000 0.539 212 T N -3.516 111.220 114.554 0.303 0.000 3.118 212 T HA 0.369 4.716 4.350 -0.005 0.000 0.260 212 T C 1.785 176.605 174.700 0.200 0.000 1.139 212 T CA 1.333 63.573 62.100 0.235 0.000 1.085 212 T CB 0.189 69.114 68.868 0.095 0.000 0.934 212 T HN 0.960 nan 8.240 nan 0.000 0.518 213 G N 1.135 110.092 108.800 0.263 0.000 2.905 213 G HA2 -0.177 3.780 3.960 -0.005 0.000 0.196 213 G HA3 -0.177 3.780 3.960 -0.005 0.000 0.196 213 G C 0.876 175.801 174.900 0.041 0.000 1.044 213 G CA 0.022 45.170 45.100 0.079 0.000 0.778 213 G HN 0.417 nan 8.290 nan 0.000 0.474 214 K N 0.160 120.541 120.400 -0.032 0.000 2.228 214 K HA 0.209 4.526 4.320 -0.005 0.000 0.202 214 K C 1.542 177.849 176.600 -0.489 0.000 1.051 214 K CA 1.031 57.143 56.287 -0.292 0.000 0.960 214 K CB -0.258 31.973 32.500 -0.449 0.000 0.743 214 K HN 0.590 nan 8.250 nan 0.000 0.458 215 W N 1.842 123.221 121.300 0.132 0.000 3.139 215 W HA 0.090 4.746 4.660 -0.005 0.000 0.260 215 W C -0.380 176.358 176.519 0.365 0.000 1.312 215 W CA -0.559 56.878 57.345 0.153 0.000 1.606 215 W CB 0.097 29.550 29.460 -0.013 0.000 1.118 215 W HN -0.138 nan 8.180 nan 0.000 0.675 216 D N 0.440 121.121 120.400 0.467 0.000 2.493 216 D HA -0.088 4.549 4.640 -0.005 0.000 0.240 216 D C 0.489 177.039 176.300 0.416 0.000 1.142 216 D CA 0.293 54.513 54.000 0.367 0.000 0.872 216 D CB 0.366 41.306 40.800 0.233 0.000 1.173 216 D HN -0.178 nan 8.370 nan 0.000 0.467 217 W N 1.969 123.497 121.300 0.379 0.000 2.187 217 W HA 0.005 4.662 4.660 -0.005 0.000 0.348 217 W C 1.501 178.113 176.519 0.156 0.000 1.282 217 W CA -0.472 57.033 57.345 0.267 0.000 1.271 217 W CB -0.172 29.426 29.460 0.230 0.000 1.170 217 W HN 0.428 nan 8.180 nan 0.000 0.583 218 K N 0.989 121.604 120.400 0.359 0.000 2.305 218 K HA 0.198 4.515 4.320 -0.005 0.000 0.199 218 K C 1.183 177.888 176.600 0.175 0.000 1.047 218 K CA 0.983 57.390 56.287 0.201 0.000 0.976 218 K CB 0.278 32.860 32.500 0.137 0.000 0.765 218 K HN 0.658 nan 8.250 nan 0.000 0.474 219 G N 0.216 109.148 108.800 0.221 0.000 2.439 219 G HA2 0.106 4.063 3.960 -0.005 0.000 0.186 219 G HA3 0.106 4.063 3.960 -0.005 0.000 0.186 219 G C -1.845 173.131 174.900 0.126 0.000 1.260 219 G CA -1.004 44.198 45.100 0.171 0.000 1.020 219 G HN -0.015 nan 8.290 nan 0.000 0.470 220 L N 0.631 121.893 121.223 0.064 0.000 2.354 220 L HA 0.654 4.991 4.340 -0.005 0.000 0.269 220 L C 0.082 176.964 176.870 0.019 0.000 1.005 220 L CA -0.929 53.916 54.840 0.008 0.000 0.819 220 L CB 1.961 44.023 42.059 0.004 0.000 1.311 220 L HN 0.439 nan 8.230 nan 0.000 0.423 221 L N 2.717 123.954 121.223 0.022 0.000 2.436 221 L HA 0.351 4.688 4.340 -0.005 0.000 0.265 221 L C -1.860 175.047 176.870 0.061 0.000 1.168 221 L CA -1.626 53.241 54.840 0.045 0.000 0.815 221 L CB 0.281 42.380 42.059 0.067 0.000 1.109 221 L HN 0.378 nan 8.230 nan 0.000 0.462 222 P HA -0.011 nan 4.420 nan 0.000 0.274 222 P C 0.341 177.700 177.300 0.097 0.000 1.237 222 P CA -0.365 62.778 63.100 0.072 0.000 0.793 222 P CB 0.605 32.336 31.700 0.052 0.000 0.977 223 F N 1.052 120.978 119.950 -0.040 0.000 2.333 223 F HA -0.115 4.409 4.527 -0.005 0.000 0.300 223 F C 2.147 177.920 175.800 -0.046 0.000 1.083 223 F CA 1.469 59.430 58.000 -0.066 0.000 1.395 223 F CB -0.247 38.678 39.000 -0.126 0.000 1.056 223 F HN 0.448 nan 8.300 nan 0.000 0.529 224 E N -0.337 119.807 120.200 -0.093 0.000 2.204 224 E HA -0.194 4.153 4.350 -0.005 0.000 0.194 224 E C 2.026 178.537 176.600 -0.149 0.000 0.989 224 E CA 1.270 57.590 56.400 -0.133 0.000 0.824 224 E CB -0.038 29.644 29.700 -0.029 0.000 0.756 224 E HN 0.342 nan 8.360 nan 0.000 0.477 225 M N 0.741 120.285 119.600 -0.094 0.000 2.394 225 M HA 0.005 4.482 4.480 -0.005 0.000 0.264 225 M C 0.171 176.429 176.300 -0.069 0.000 1.073 225 M CA 0.483 55.756 55.300 -0.046 0.000 1.111 225 M CB -0.897 31.710 32.600 0.012 0.000 1.401 225 M HN -0.049 nan 8.290 nan 0.000 0.448 226 N N 2.268 120.858 118.700 -0.183 0.000 2.452 226 N HA 0.118 4.855 4.740 -0.005 0.000 0.266 226 N C -2.467 172.910 175.510 -0.222 0.000 1.209 226 N CA -0.766 52.179 53.050 -0.175 0.000 0.929 226 N CB 0.029 38.331 38.487 -0.309 0.000 1.063 226 N HN 0.009 nan 8.380 nan 0.000 0.472 227 P HA -0.046 nan 4.420 nan 0.000 0.263 227 P C -0.652 176.549 177.300 -0.165 0.000 1.175 227 P CA 0.472 63.490 63.100 -0.136 0.000 0.761 227 P CB 0.311 31.884 31.700 -0.212 0.000 0.794 228 K N 0.727 121.096 120.400 -0.051 0.000 2.568 228 K HA 0.689 5.006 4.320 -0.005 0.000 0.273 228 K C -1.722 175.003 176.600 0.209 0.000 0.951 228 K CA -1.046 55.270 56.287 0.049 0.000 0.854 228 K CB 1.466 33.992 32.500 0.045 0.000 1.424 228 K HN 0.141 nan 8.250 nan 0.000 0.427 229 V N -0.902 119.210 119.914 0.330 0.000 2.932 229 V HA 0.574 4.691 4.120 -0.005 0.000 0.307 229 V C -1.748 174.460 176.094 0.190 0.000 1.147 229 V CA -0.961 61.480 62.300 0.235 0.000 0.951 229 V CB 1.508 33.426 31.823 0.159 0.000 1.031 229 V HN 0.877 nan 8.190 nan 0.000 0.426 230 Y N 2.661 122.869 120.300 -0.153 0.000 2.373 230 Y HA 0.593 5.139 4.550 -0.005 0.000 0.336 230 Y C 0.327 176.059 175.900 -0.280 0.000 0.979 230 Y CA -0.824 56.983 58.100 -0.489 0.000 1.080 230 Y CB 1.712 39.659 38.460 -0.856 0.000 1.190 230 Y HN 0.881 nan 8.280 nan 0.000 0.446 231 N N 5.005 123.252 118.700 -0.756 0.000 2.642 231 N HA -0.145 4.592 4.740 -0.005 0.000 0.269 231 N C -2.762 172.598 175.510 -0.251 0.000 1.073 231 N CA 0.795 53.528 53.050 -0.528 0.000 0.748 231 N CB -0.657 37.397 38.487 -0.721 0.000 0.894 231 N HN 0.493 nan 8.380 nan 0.000 0.548 232 P HA -0.023 nan 4.420 nan 0.000 0.269 232 P C 0.689 177.923 177.300 -0.111 0.000 1.209 232 P CA 0.021 63.052 63.100 -0.115 0.000 0.776 232 P CB 0.741 32.372 31.700 -0.116 0.000 0.876 233 Q N 1.390 121.135 119.800 -0.091 0.000 2.152 233 Q HA -0.166 4.171 4.340 -0.005 0.000 0.206 233 Q C 2.133 178.089 176.000 -0.073 0.000 0.985 233 Q CA 2.222 57.982 55.803 -0.071 0.000 0.863 233 Q CB -0.585 28.121 28.738 -0.053 0.000 0.904 233 Q HN 0.625 nan 8.270 nan 0.000 0.422 234 S N -0.602 115.028 115.700 -0.116 0.000 2.419 234 S HA -0.016 4.451 4.470 -0.005 0.000 0.233 234 S C 1.675 176.265 174.600 -0.017 0.000 1.016 234 S CA 0.726 58.854 58.200 -0.119 0.000 0.974 234 S CB -0.243 62.719 63.200 -0.398 0.000 0.786 234 S HN 0.621 nan 8.310 nan 0.000 0.492 235 G N 0.356 109.138 108.800 -0.030 0.000 2.157 235 G HA2 -0.209 3.748 3.960 -0.005 0.000 0.239 235 G HA3 -0.209 3.748 3.960 -0.005 0.000 0.239 235 G C -0.127 174.860 174.900 0.144 0.000 0.982 235 G CA 0.324 45.453 45.100 0.048 0.000 0.650 235 G HN 1.223 nan 8.290 nan 0.000 0.527 236 Y N -1.736 118.565 120.300 0.002 0.000 2.638 236 Y HA 0.792 5.339 4.550 -0.005 0.000 0.335 236 Y C -1.054 174.869 175.900 0.039 0.000 1.155 236 Y CA -2.343 55.775 58.100 0.029 0.000 1.046 236 Y CB 1.078 39.554 38.460 0.026 0.000 1.303 236 Y HN 0.180 nan 8.280 nan 0.000 0.460 237 I N 2.551 123.259 120.570 0.229 0.000 2.478 237 I HA 0.784 4.951 4.170 -0.005 0.000 0.287 237 I C -0.804 175.473 176.117 0.268 0.000 1.042 237 I CA -0.890 60.501 61.300 0.151 0.000 1.067 237 I CB 1.951 40.082 38.000 0.218 0.000 1.233 237 I HN 0.915 nan 8.210 nan 0.000 0.431 238 A N 5.876 128.829 122.820 0.220 0.000 2.386 238 A HA 0.828 5.145 4.320 -0.005 0.000 0.311 238 A C -1.113 176.553 177.584 0.138 0.000 1.068 238 A CA -0.570 51.604 52.037 0.228 0.000 0.743 238 A CB 1.823 20.993 19.000 0.282 0.000 1.258 238 A HN 0.687 nan 8.150 nan 0.000 0.429 239 N N 0.982 119.780 118.700 0.164 0.000 2.367 239 N HA 0.277 5.014 4.740 -0.005 0.000 0.278 239 N C -2.058 173.652 175.510 0.333 0.000 1.117 239 N CA -0.174 53.008 53.050 0.221 0.000 0.867 239 N CB 1.887 40.556 38.487 0.303 0.000 1.649 239 N HN 0.715 nan 8.380 nan 0.000 0.479 240 W N 3.808 125.195 121.300 0.144 0.000 0.903 240 W HA 0.317 4.974 4.660 -0.005 0.000 0.284 240 W C -0.517 176.128 176.519 0.209 0.000 0.850 240 W CA -0.601 56.835 57.345 0.152 0.000 1.925 240 W CB -1.230 28.293 29.460 0.104 0.000 1.309 240 W HN 0.810 nan 8.180 nan 0.000 0.480 241 N N 1.414 120.432 118.700 0.530 0.000 2.815 241 N HA -0.244 4.493 4.740 -0.005 0.000 0.249 241 N C -0.032 175.851 175.510 0.621 0.000 1.114 241 N CA 1.024 54.441 53.050 0.612 0.000 0.717 241 N CB -1.253 37.628 38.487 0.657 0.000 1.074 241 N HN 0.390 nan 8.380 nan 0.000 0.555 242 N N -0.554 118.314 118.700 0.280 0.000 2.434 242 N HA 0.227 4.964 4.740 -0.005 0.000 0.266 242 N C -0.132 174.941 175.510 -0.729 0.000 1.223 242 N CA -0.454 52.506 53.050 -0.150 0.000 0.972 242 N CB 1.148 39.566 38.487 -0.115 0.000 1.207 242 N HN 0.073 nan 8.380 nan 0.000 0.525 243 S N -0.113 114.664 115.700 -1.538 0.000 2.546 243 S HA 0.087 4.554 4.470 -0.005 0.000 0.290 243 S C -1.409 172.766 174.600 -0.708 0.000 1.290 243 S CA -1.030 56.161 58.200 -1.681 0.000 1.069 243 S CB 0.176 62.769 63.200 -1.011 0.000 0.846 243 S HN 0.457 nan 8.310 nan 0.000 0.495 244 P HA -0.012 nan 4.420 nan 0.000 0.216 244 P C 0.094 177.295 177.300 -0.166 0.000 1.153 244 P CA 0.913 63.865 63.100 -0.247 0.000 0.844 244 P CB 0.144 31.602 31.700 -0.404 0.000 0.787 245 Q N -1.862 117.821 119.800 -0.194 0.000 2.575 245 Q HA 0.228 4.565 4.340 -0.005 0.000 0.290 245 Q C -1.157 174.838 176.000 -0.008 0.000 0.963 245 Q CA -0.930 54.831 55.803 -0.070 0.000 0.783 245 Q CB 1.297 30.015 28.738 -0.034 0.000 1.467 245 Q HN -0.294 nan 8.270 nan 0.000 0.402 246 K N 1.398 121.803 120.400 0.008 0.000 2.453 246 K HA -0.064 4.253 4.320 -0.005 0.000 0.280 246 K C -0.851 175.790 176.600 0.069 0.000 1.045 246 K CA 1.209 57.515 56.287 0.032 0.000 1.059 246 K CB 0.122 32.634 32.500 0.020 0.000 0.901 246 K HN 0.663 nan 8.250 nan 0.000 0.475 247 D N 1.625 122.077 120.400 0.087 0.000 3.099 247 D HA -0.252 4.385 4.640 -0.005 0.000 0.213 247 D C -0.873 175.496 176.300 0.115 0.000 1.121 247 D CA 0.890 54.943 54.000 0.089 0.000 0.951 247 D CB -1.531 39.301 40.800 0.053 0.000 1.102 247 D HN 0.535 nan 8.370 nan 0.000 0.423 248 Y N 1.915 122.243 120.300 0.046 0.000 2.359 248 Y HA 0.380 4.927 4.550 -0.005 0.000 0.334 248 Y C -1.849 174.188 175.900 0.227 0.000 1.058 248 Y CA -1.558 56.578 58.100 0.059 0.000 1.244 248 Y CB 0.927 39.359 38.460 -0.046 0.000 1.187 248 Y HN -0.153 nan 8.280 nan 0.000 0.510 249 P HA 0.280 nan 4.420 nan 0.000 0.281 249 P C -1.051 176.298 177.300 0.082 0.000 1.252 249 P CA -0.228 62.859 63.100 -0.022 0.000 0.778 249 P CB 1.355 32.951 31.700 -0.172 0.000 0.895 250 A N 2.995 125.819 122.820 0.007 0.000 2.259 250 A HA 0.396 4.713 4.320 -0.005 0.000 0.278 250 A C 0.722 178.208 177.584 -0.164 0.000 1.107 250 A CA -0.414 51.385 52.037 -0.396 0.000 0.828 250 A CB -0.268 18.250 19.000 -0.804 0.000 1.111 250 A HN 0.586 nan 8.150 nan 0.000 0.498 251 S N -1.013 114.571 115.700 -0.194 0.000 2.550 251 S HA -0.041 4.426 4.470 -0.005 0.000 0.285 251 S C 0.861 175.434 174.600 -0.045 0.000 1.326 251 S CA 0.670 58.818 58.200 -0.088 0.000 1.037 251 S CB 0.013 63.098 63.200 -0.192 0.000 0.838 251 S HN 0.760 nan 8.310 nan 0.000 0.519 252 D N 2.533 122.927 120.400 -0.009 0.000 2.349 252 D HA 0.035 4.672 4.640 -0.005 0.000 0.224 252 D C 0.453 176.755 176.300 0.002 0.000 1.029 252 D CA 0.112 54.118 54.000 0.011 0.000 0.879 252 D CB -0.486 40.330 40.800 0.028 0.000 0.906 252 D HN 0.452 nan 8.370 nan 0.000 0.528 253 L N 1.389 122.581 121.223 -0.052 0.000 2.578 253 L HA -0.015 4.321 4.340 -0.005 0.000 0.279 253 L C 1.310 178.099 176.870 -0.134 0.000 1.227 253 L CA -0.551 54.185 54.840 -0.173 0.000 0.900 253 L CB 0.173 42.111 42.059 -0.201 0.000 1.144 253 L HN 0.105 nan 8.230 nan 0.000 0.496 254 F N 2.021 121.920 119.950 -0.086 0.000 2.171 254 F HA -0.135 4.389 4.527 -0.005 0.000 0.300 254 F C 2.052 177.834 175.800 -0.030 0.000 1.090 254 F CA 1.007 58.982 58.000 -0.043 0.000 1.293 254 F CB -0.788 38.144 39.000 -0.113 0.000 1.013 254 F HN 0.450 nan 8.300 nan 0.000 0.486 255 A N -0.853 121.708 122.820 -0.432 0.000 2.239 255 A HA 0.096 4.413 4.320 -0.005 0.000 0.209 255 A C 0.230 177.744 177.584 -0.117 0.000 1.171 255 A CA 0.123 52.010 52.037 -0.250 0.000 0.768 255 A CB -1.171 17.530 19.000 -0.498 0.000 0.790 255 A HN 0.433 nan 8.150 nan 0.000 0.478 256 F N 0.083 119.883 119.950 -0.250 0.000 2.449 256 F HA 0.668 5.192 4.527 -0.005 0.000 0.342 256 F C -0.771 174.879 175.800 -0.250 0.000 1.127 256 F CA -1.027 56.799 58.000 -0.291 0.000 0.975 256 F CB 1.064 39.830 39.000 -0.390 0.000 1.146 256 F HN -0.070 nan 8.300 nan 0.000 0.444 257 L N 4.792 125.645 121.223 -0.617 0.000 2.409 257 L HA 0.416 4.753 4.340 -0.005 0.000 0.262 257 L C -1.561 175.038 176.870 -0.452 0.000 0.992 257 L CA -0.825 53.785 54.840 -0.384 0.000 0.817 257 L CB 2.335 44.321 42.059 -0.122 0.000 1.350 257 L HN 0.526 nan 8.230 nan 0.000 0.411 258 W N 2.044 123.255 121.300 -0.149 0.000 2.299 258 W HA 0.665 5.322 4.660 -0.005 0.000 0.319 258 W C 0.222 176.716 176.519 -0.042 0.000 1.008 258 W CA -0.972 56.315 57.345 -0.096 0.000 1.384 258 W CB 1.396 30.871 29.460 0.025 0.000 1.220 258 W HN 0.537 nan 8.180 nan 0.000 0.402 259 G N 0.277 109.164 108.800 0.145 0.000 3.176 259 G HA2 0.475 4.432 3.960 -0.005 0.000 0.272 259 G HA3 0.475 4.432 3.960 -0.005 0.000 0.272 259 G C 0.737 175.677 174.900 0.068 0.000 1.349 259 G CA -0.142 45.022 45.100 0.107 0.000 0.953 259 G HN 0.373 nan 8.290 nan 0.000 0.559 260 G N -0.382 108.483 108.800 0.109 0.000 2.432 260 G HA2 0.279 4.236 3.960 -0.005 0.000 0.219 260 G HA3 0.279 4.236 3.960 -0.005 0.000 0.219 260 G C 0.934 175.759 174.900 -0.125 0.000 1.135 260 G CA 1.462 46.628 45.100 0.111 0.000 0.767 260 G HN 1.150 nan 8.290 nan 0.000 0.550 261 A N 0.569 123.182 122.820 -0.345 0.000 2.343 261 A HA 0.527 4.844 4.320 -0.005 0.000 0.305 261 A C -0.706 176.706 177.584 -0.286 0.000 1.308 261 A CA -0.360 51.316 52.037 -0.601 0.000 0.949 261 A CB 0.256 18.784 19.000 -0.786 0.000 1.148 261 A HN 0.197 nan 8.150 nan 0.000 0.545 262 D N 2.100 122.354 120.400 -0.243 0.000 2.934 262 D HA 0.185 4.822 4.640 -0.005 0.000 0.230 262 D C 1.046 177.236 176.300 -0.183 0.000 1.204 262 D CA -0.490 53.407 54.000 -0.171 0.000 0.873 262 D CB 1.399 42.141 40.800 -0.096 0.000 1.645 262 D HN 0.612 nan 8.370 nan 0.000 0.502 263 R N 1.855 122.210 120.500 -0.241 0.000 2.237 263 R HA -0.034 4.303 4.340 -0.005 0.000 0.219 263 R C 1.607 177.866 176.300 -0.068 0.000 1.080 263 R CA 0.534 56.452 56.100 -0.304 0.000 0.995 263 R CB -0.342 29.518 30.300 -0.733 0.000 0.875 263 R HN 0.204 nan 8.270 nan 0.000 0.462 264 V N 1.836 121.780 119.914 0.051 0.000 2.594 264 V HA -0.216 3.901 4.120 -0.005 0.000 0.253 264 V C 1.566 177.718 176.094 0.097 0.000 1.069 264 V CA 2.411 64.827 62.300 0.193 0.000 1.082 264 V CB -0.403 31.510 31.823 0.150 0.000 0.680 264 V HN 0.522 nan 8.190 nan 0.000 0.469 265 T N -0.047 114.513 114.554 0.010 0.000 2.737 265 T HA -0.199 4.148 4.350 -0.005 0.000 0.269 265 T C 1.747 176.429 174.700 -0.030 0.000 1.040 265 T CA 1.636 63.723 62.100 -0.022 0.000 1.142 265 T CB -0.304 68.524 68.868 -0.065 0.000 0.861 265 T HN 0.525 nan 8.240 nan 0.000 0.456 266 E N 0.785 120.979 120.200 -0.011 0.000 2.118 266 E HA -0.065 4.282 4.350 -0.005 0.000 0.195 266 E C 2.184 178.734 176.600 -0.083 0.000 0.992 266 E CA 0.865 57.251 56.400 -0.025 0.000 0.804 266 E CB -0.387 29.350 29.700 0.062 0.000 0.741 266 E HN 0.555 nan 8.360 nan 0.000 0.458 267 I N 1.234 121.764 120.570 -0.067 0.000 2.277 267 I HA -0.213 3.954 4.170 -0.005 0.000 0.243 267 I C 1.928 177.890 176.117 -0.259 0.000 1.094 267 I CA 0.903 62.053 61.300 -0.250 0.000 1.393 267 I CB -0.245 37.644 38.000 -0.185 0.000 1.078 267 I HN -0.060 nan 8.210 nan 0.000 0.417 268 D N 1.317 121.653 120.400 -0.108 0.000 2.106 268 D HA -0.197 4.440 4.640 -0.005 0.000 0.191 268 D C 2.237 178.448 176.300 -0.148 0.000 0.997 268 D CA 1.418 55.376 54.000 -0.071 0.000 0.834 268 D CB -0.382 40.454 40.800 0.060 0.000 0.956 268 D HN 0.350 nan 8.370 nan 0.000 0.448 269 R N 0.544 120.967 120.500 -0.127 0.000 2.133 269 R HA -0.159 4.178 4.340 -0.005 0.000 0.245 269 R C 2.716 178.904 176.300 -0.186 0.000 1.137 269 R CA 1.108 57.129 56.100 -0.133 0.000 0.947 269 R CB -0.812 29.412 30.300 -0.126 0.000 0.865 269 R HN 0.244 nan 8.270 nan 0.000 0.437 270 L N 0.742 121.817 121.223 -0.247 0.000 2.046 270 L HA -0.153 4.184 4.340 -0.005 0.000 0.208 270 L C 2.473 179.139 176.870 -0.340 0.000 1.077 270 L CA 1.136 55.800 54.840 -0.295 0.000 0.747 270 L CB -0.421 41.423 42.059 -0.359 0.000 0.896 270 L HN 0.189 nan 8.230 nan 0.000 0.432 271 L N -0.867 120.088 121.223 -0.446 0.000 2.156 271 L HA -0.125 4.212 4.340 -0.005 0.000 0.208 271 L C 2.248 178.868 176.870 -0.416 0.000 1.095 271 L CA 0.967 55.473 54.840 -0.556 0.000 0.770 271 L CB -0.445 41.023 42.059 -0.985 0.000 0.914 271 L HN 0.230 nan 8.230 nan 0.000 0.439 272 E N -0.227 119.801 120.200 -0.287 0.000 2.285 272 E HA -0.173 4.174 4.350 -0.005 0.000 0.194 272 E C 2.165 178.701 176.600 -0.106 0.000 0.997 272 E CA 0.308 56.631 56.400 -0.129 0.000 0.845 272 E CB 0.065 29.737 29.700 -0.047 0.000 0.782 272 E HN 0.461 nan 8.360 nan 0.000 0.491 273 Q N 0.686 120.406 119.800 -0.134 0.000 2.061 273 Q HA -0.119 4.218 4.340 -0.005 0.000 0.204 273 Q C 0.287 176.227 176.000 -0.099 0.000 0.984 273 Q CA 1.218 56.952 55.803 -0.115 0.000 0.846 273 Q CB 0.138 28.793 28.738 -0.138 0.000 0.902 273 Q HN 0.014 nan 8.270 nan 0.000 0.421 274 K N -0.163 120.169 120.400 -0.113 0.000 2.182 274 K HA 0.150 4.467 4.320 -0.005 0.000 0.262 274 K C -1.894 174.662 176.600 -0.073 0.000 0.957 274 K CA -1.798 54.436 56.287 -0.087 0.000 0.842 274 K CB 1.652 34.095 32.500 -0.094 0.000 1.099 274 K HN -0.124 nan 8.250 nan 0.000 0.438 275 P HA -0.129 nan 4.420 nan 0.000 0.216 275 P C -0.314 176.971 177.300 -0.026 0.000 1.153 275 P CA 1.225 64.307 63.100 -0.030 0.000 0.848 275 P CB 0.448 32.135 31.700 -0.022 0.000 0.787 276 R N -1.127 119.355 120.500 -0.030 0.000 2.795 276 R HA 0.644 4.981 4.340 -0.005 0.000 0.275 276 R C -1.021 175.259 176.300 -0.033 0.000 0.981 276 R CA -0.875 55.212 56.100 -0.022 0.000 0.917 276 R CB 1.602 31.895 30.300 -0.011 0.000 1.202 276 R HN -0.098 nan 8.270 nan 0.000 0.469 277 L N 0.710 121.918 121.223 -0.025 0.000 2.381 277 L HA 0.498 4.835 4.340 -0.005 0.000 0.268 277 L C 0.406 177.275 176.870 -0.002 0.000 0.997 277 L CA -0.625 54.199 54.840 -0.027 0.000 0.818 277 L CB 2.056 44.089 42.059 -0.042 0.000 1.310 277 L HN 0.748 nan 8.230 nan 0.000 0.416 278 T N -1.363 113.187 114.554 -0.007 0.000 2.862 278 T HA 0.589 4.936 4.350 -0.005 0.000 0.276 278 T C 1.180 175.887 174.700 0.011 0.000 0.974 278 T CA -0.058 62.042 62.100 0.000 0.000 0.966 278 T CB 1.358 70.218 68.868 -0.014 0.000 1.072 278 T HN 0.604 nan 8.240 nan 0.000 0.538 279 A N 0.383 123.206 122.820 0.004 0.000 1.930 279 A HA -0.030 4.287 4.320 -0.005 0.000 0.217 279 A C 2.001 179.574 177.584 -0.018 0.000 1.175 279 A CA 1.430 53.466 52.037 -0.002 0.000 0.627 279 A CB -0.956 18.018 19.000 -0.043 0.000 0.815 279 A HN 0.883 nan 8.150 nan 0.000 0.443 280 D N -0.386 119.980 120.400 -0.057 0.000 2.144 280 D HA -0.124 4.513 4.640 -0.005 0.000 0.200 280 D C 2.164 178.477 176.300 0.022 0.000 0.978 280 D CA 1.307 55.278 54.000 -0.049 0.000 0.833 280 D CB -0.342 40.404 40.800 -0.090 0.000 0.961 280 D HN 0.620 nan 8.370 nan 0.000 0.470 281 Q N 0.383 120.182 119.800 -0.001 0.000 2.079 281 Q HA -0.012 4.325 4.340 -0.005 0.000 0.200 281 Q C 2.220 178.225 176.000 0.008 0.000 0.974 281 Q CA 1.242 57.032 55.803 -0.021 0.000 0.840 281 Q CB -0.062 28.649 28.738 -0.045 0.000 0.898 281 Q HN 0.189 nan 8.270 nan 0.000 0.430 282 A N 0.755 123.621 122.820 0.077 0.000 1.933 282 A HA -0.186 4.130 4.320 -0.005 0.000 0.218 282 A C 1.724 179.506 177.584 0.331 0.000 1.175 282 A CA 0.916 53.076 52.037 0.206 0.000 0.628 282 A CB -0.932 18.204 19.000 0.228 0.000 0.814 282 A HN 0.675 nan 8.150 nan 0.000 0.444 283 W N 0.735 122.056 121.300 0.036 0.000 2.418 283 W HA -0.142 4.515 4.660 -0.005 0.000 0.292 283 W C 1.320 177.837 176.519 -0.003 0.000 1.213 283 W CA 1.863 59.203 57.345 -0.008 0.000 1.283 283 W CB -0.316 29.053 29.460 -0.152 0.000 1.119 283 W HN 0.492 nan 8.180 nan 0.000 0.542 284 D N 0.142 120.572 120.400 0.050 0.000 2.218 284 D HA -0.181 4.456 4.640 -0.005 0.000 0.204 284 D C 2.169 178.336 176.300 -0.222 0.000 0.976 284 D CA 1.429 55.368 54.000 -0.101 0.000 0.853 284 D CB -0.078 40.679 40.800 -0.072 0.000 0.939 284 D HN -0.076 nan 8.370 nan 0.000 0.481 285 V N 0.515 120.294 119.914 -0.225 0.000 2.568 285 V HA -0.238 3.879 4.120 -0.005 0.000 0.253 285 V C 2.308 178.202 176.094 -0.334 0.000 1.072 285 V CA 1.075 63.128 62.300 -0.413 0.000 1.084 285 V CB -0.456 30.880 31.823 -0.812 0.000 0.676 285 V HN 0.331 nan 8.190 nan 0.000 0.469 286 I N -0.172 120.303 120.570 -0.158 0.000 2.179 286 I HA -0.259 3.908 4.170 -0.005 0.000 0.242 286 I C 2.751 178.703 176.117 -0.276 0.000 1.088 286 I CA 1.891 63.093 61.300 -0.162 0.000 1.357 286 I CB -0.461 37.313 38.000 -0.377 0.000 1.051 286 I HN 0.201 nan 8.210 nan 0.000 0.409 287 R N 0.895 121.070 120.500 -0.542 0.000 2.083 287 R HA -0.226 4.111 4.340 -0.005 0.000 0.237 287 R C 2.354 178.389 176.300 -0.442 0.000 1.137 287 R CA 1.814 57.383 56.100 -0.886 0.000 0.951 287 R CB -0.142 29.518 30.300 -1.066 0.000 0.851 287 R HN 0.418 nan 8.270 nan 0.000 0.434 288 Q N -0.609 118.988 119.800 -0.338 0.000 2.020 288 Q HA -0.144 4.193 4.340 -0.005 0.000 0.202 288 Q C 2.160 178.054 176.000 -0.176 0.000 0.982 288 Q CA 2.336 57.992 55.803 -0.246 0.000 0.838 288 Q CB -0.226 28.362 28.738 -0.251 0.000 0.899 288 Q HN 0.536 nan 8.270 nan 0.000 0.423 289 T N -1.996 112.446 114.554 -0.187 0.000 2.915 289 T HA -0.056 4.291 4.350 -0.005 0.000 0.269 289 T C 2.019 176.751 174.700 0.053 0.000 1.071 289 T CA 1.279 63.333 62.100 -0.076 0.000 1.132 289 T CB -0.194 68.548 68.868 -0.211 0.000 0.878 289 T HN 0.014 nan 8.240 nan 0.000 0.479 290 S N 1.401 117.117 115.700 0.026 0.000 2.382 290 S HA 0.009 4.476 4.470 -0.005 0.000 0.228 290 S C 2.133 176.818 174.600 0.142 0.000 1.027 290 S CA 1.019 59.285 58.200 0.111 0.000 0.991 290 S CB -0.208 63.093 63.200 0.168 0.000 0.823 290 S HN 0.581 nan 8.310 nan 0.000 0.469 291 R N 0.081 120.624 120.500 0.072 0.000 2.312 291 R HA 0.218 4.555 4.340 -0.005 0.000 0.205 291 R C 0.308 176.594 176.300 -0.024 0.000 0.904 291 R CA -0.087 56.043 56.100 0.049 0.000 1.052 291 R CB 0.178 30.478 30.300 -0.000 0.000 1.014 291 R HN 0.149 nan 8.270 nan 0.000 0.503 292 Q N 2.084 121.867 119.800 -0.028 0.000 2.297 292 Q HA -0.030 4.306 4.340 -0.005 0.000 0.267 292 Q C -0.745 175.213 176.000 -0.070 0.000 1.006 292 Q CA 0.226 55.973 55.803 -0.095 0.000 0.896 292 Q CB 0.697 29.393 28.738 -0.070 0.000 1.186 292 Q HN 0.015 nan 8.270 nan 0.000 0.392 293 D N 4.129 124.438 120.400 -0.151 0.000 2.417 293 D HA -0.030 4.607 4.640 -0.005 0.000 0.250 293 D C 0.353 176.620 176.300 -0.055 0.000 1.166 293 D CA 0.106 54.081 54.000 -0.042 0.000 0.881 293 D CB 0.850 41.672 40.800 0.035 0.000 1.164 293 D HN 0.739 nan 8.370 nan 0.000 0.467 294 L N 3.489 124.689 121.223 -0.038 0.000 2.418 294 L HA -0.010 4.327 4.340 -0.005 0.000 0.218 294 L C 1.813 178.667 176.870 -0.027 0.000 1.125 294 L CA 0.200 54.992 54.840 -0.080 0.000 0.835 294 L CB -0.213 41.753 42.059 -0.155 0.000 0.953 294 L HN 0.403 nan 8.230 nan 0.000 0.454 295 N N -0.129 118.634 118.700 0.105 0.000 2.388 295 N HA -0.035 4.702 4.740 -0.005 0.000 0.176 295 N C 1.801 177.474 175.510 0.271 0.000 1.062 295 N CA 0.292 53.510 53.050 0.280 0.000 0.895 295 N CB 0.343 39.124 38.487 0.491 0.000 1.018 295 N HN 0.138 nan 8.380 nan 0.000 0.456 296 L N 2.557 123.878 121.223 0.164 0.000 1.963 296 L HA -0.210 4.127 4.340 -0.005 0.000 0.220 296 L C 2.532 179.428 176.870 0.044 0.000 1.076 296 L CA 1.836 56.739 54.840 0.105 0.000 0.772 296 L CB -0.622 41.404 42.059 -0.053 0.000 0.892 296 L HN 0.050 nan 8.230 nan 0.000 0.435 297 R N -0.811 119.664 120.500 -0.041 0.000 2.096 297 R HA -0.204 4.132 4.340 -0.005 0.000 0.240 297 R C 2.302 178.549 176.300 -0.089 0.000 1.139 297 R CA 2.268 58.322 56.100 -0.076 0.000 0.952 297 R CB -0.422 29.811 30.300 -0.111 0.000 0.854 297 R HN 0.511 nan 8.270 nan 0.000 0.436 298 L N -0.875 120.237 121.223 -0.184 0.000 2.056 298 L HA -0.104 4.233 4.340 -0.005 0.000 0.207 298 L C 1.524 178.171 176.870 -0.372 0.000 1.078 298 L CA 1.204 55.805 54.840 -0.399 0.000 0.749 298 L CB -0.196 41.359 42.059 -0.839 0.000 0.901 298 L HN 0.181 nan 8.230 nan 0.000 0.433 299 F N -1.996 118.068 119.950 0.189 0.000 2.682 299 F HA 0.125 4.649 4.527 -0.005 0.000 0.308 299 F C 1.649 177.453 175.800 0.006 0.000 1.093 299 F CA -0.308 57.792 58.000 0.168 0.000 1.244 299 F CB -0.106 39.060 39.000 0.278 0.000 1.052 299 F HN -0.134 nan 8.300 nan 0.000 0.573 300 L N 2.261 123.557 121.223 0.121 0.000 2.017 300 L HA -0.005 4.332 4.340 -0.005 0.000 0.208 300 L C -0.619 176.263 176.870 0.021 0.000 1.073 300 L CA 2.191 57.053 54.840 0.036 0.000 0.745 300 L CB -1.608 40.467 42.059 0.026 0.000 0.894 300 L HN -0.124 nan 8.230 nan 0.000 0.432 301 P HA -0.155 nan 4.420 nan 0.000 0.216 301 P C 1.617 178.937 177.300 0.035 0.000 1.153 301 P CA 2.011 65.126 63.100 0.025 0.000 0.858 301 P CB -0.266 31.449 31.700 0.025 0.000 0.789 302 T N -0.271 114.330 114.554 0.079 0.000 2.708 302 T HA -0.106 4.240 4.350 -0.005 0.000 0.266 302 T C 1.773 176.507 174.700 0.056 0.000 1.037 302 T CA 1.189 63.358 62.100 0.114 0.000 1.146 302 T CB -0.894 68.145 68.868 0.285 0.000 0.865 302 T HN 0.069 nan 8.240 nan 0.000 0.435 303 L N 0.444 121.651 121.223 -0.027 0.000 2.109 303 L HA -0.075 4.262 4.340 -0.005 0.000 0.207 303 L C 2.868 179.695 176.870 -0.070 0.000 1.086 303 L CA 1.201 55.964 54.840 -0.128 0.000 0.760 303 L CB -0.494 41.383 42.059 -0.304 0.000 0.910 303 L HN 0.278 nan 8.230 nan 0.000 0.437 304 Q N -0.245 119.528 119.800 -0.044 0.000 2.016 304 Q HA -0.168 4.168 4.340 -0.005 0.000 0.200 304 Q C 2.500 178.486 176.000 -0.024 0.000 0.978 304 Q CA 1.612 57.396 55.803 -0.033 0.000 0.833 304 Q CB -0.283 28.441 28.738 -0.023 0.000 0.895 304 Q HN 0.545 nan 8.270 nan 0.000 0.427 305 A N 1.137 123.950 122.820 -0.012 0.000 1.883 305 A HA -0.177 4.140 4.320 -0.005 0.000 0.217 305 A C 2.285 179.863 177.584 -0.011 0.000 1.186 305 A CA 1.775 53.806 52.037 -0.010 0.000 0.624 305 A CB -0.927 18.070 19.000 -0.005 0.000 0.822 305 A HN 0.417 nan 8.150 nan 0.000 0.444 306 A N -0.716 122.102 122.820 -0.004 0.000 2.019 306 A HA -0.027 4.290 4.320 -0.005 0.000 0.219 306 A C 2.162 179.741 177.584 -0.008 0.000 1.164 306 A CA 2.233 54.271 52.037 0.002 0.000 0.644 306 A CB -0.916 18.104 19.000 0.032 0.000 0.805 306 A HN 0.851 nan 8.150 nan 0.000 0.449 307 T N -2.909 111.632 114.554 -0.021 0.000 3.092 307 T HA 0.110 4.457 4.350 -0.005 0.000 0.258 307 T C 1.647 176.326 174.700 -0.035 0.000 1.031 307 T CA 0.874 62.955 62.100 -0.032 0.000 0.925 307 T CB -0.231 68.609 68.868 -0.047 0.000 1.036 307 T HN 0.545 nan 8.240 nan 0.000 0.544 308 S N 1.566 117.249 115.700 -0.029 0.000 2.370 308 S HA 0.037 4.503 4.470 -0.005 0.000 0.226 308 S C 2.148 176.731 174.600 -0.028 0.000 1.033 308 S CA 1.088 59.271 58.200 -0.028 0.000 1.011 308 S CB -1.189 61.996 63.200 -0.023 0.000 0.852 308 S HN 0.608 nan 8.310 nan 0.000 0.457 309 G N 1.008 109.792 108.800 -0.026 0.000 3.141 309 G HA2 0.433 4.390 3.960 -0.005 0.000 0.218 309 G HA3 0.433 4.390 3.960 -0.005 0.000 0.218 309 G C 0.284 175.167 174.900 -0.029 0.000 1.170 309 G CA -0.457 44.628 45.100 -0.025 0.000 0.769 309 G HN 0.443 nan 8.290 nan 0.000 0.546 310 L N 1.276 122.478 121.223 -0.035 0.000 2.421 310 L HA 0.393 4.730 4.340 -0.005 0.000 0.263 310 L C 1.008 177.848 176.870 -0.049 0.000 1.122 310 L CA -0.849 53.966 54.840 -0.043 0.000 0.804 310 L CB 1.116 43.145 42.059 -0.051 0.000 1.150 310 L HN 0.066 nan 8.230 nan 0.000 0.457 311 T N -2.495 112.027 114.554 -0.054 0.000 2.904 311 T HA 0.043 4.390 4.350 -0.005 0.000 0.290 311 T C 0.675 175.330 174.700 -0.074 0.000 1.018 311 T CA -0.576 61.489 62.100 -0.057 0.000 1.075 311 T CB 1.597 70.434 68.868 -0.052 0.000 0.986 311 T HN 0.699 nan 8.240 nan 0.000 0.523 312 Q N 1.042 120.800 119.800 -0.070 0.000 2.181 312 Q HA -0.166 4.171 4.340 -0.005 0.000 0.205 312 Q C 2.104 178.044 176.000 -0.100 0.000 0.980 312 Q CA 1.929 57.684 55.803 -0.080 0.000 0.862 312 Q CB -0.372 28.328 28.738 -0.063 0.000 0.905 312 Q HN 0.930 nan 8.270 nan 0.000 0.429 313 S N -0.256 115.388 115.700 -0.094 0.000 2.561 313 S HA -0.061 4.406 4.470 -0.005 0.000 0.225 313 S C 0.415 174.925 174.600 -0.149 0.000 0.977 313 S CA 0.197 58.334 58.200 -0.106 0.000 0.926 313 S CB 0.073 63.229 63.200 -0.073 0.000 0.769 313 S HN 0.249 nan 8.310 nan 0.000 0.533 314 D N 2.976 123.282 120.400 -0.157 0.000 2.325 314 D HA 0.290 4.927 4.640 -0.005 0.000 0.251 314 D C -1.712 174.409 176.300 -0.298 0.000 1.196 314 D CA -2.350 51.534 54.000 -0.193 0.000 0.866 314 D CB 1.662 42.382 40.800 -0.134 0.000 1.101 314 D HN 0.042 nan 8.370 nan 0.000 0.476 315 P HA -0.095 nan 4.420 nan 0.000 0.216 315 P C 1.106 178.067 177.300 -0.565 0.000 1.150 315 P CA 1.058 63.636 63.100 -0.871 0.000 0.837 315 P CB 0.295 30.905 31.700 -1.817 0.000 0.786 316 R N -0.436 119.874 120.500 -0.316 0.000 2.120 316 R HA -0.086 4.250 4.340 -0.005 0.000 0.234 316 R C 2.503 178.736 176.300 -0.111 0.000 1.123 316 R CA 1.273 57.304 56.100 -0.115 0.000 0.975 316 R CB -0.539 29.738 30.300 -0.039 0.000 0.866 316 R HN 0.142 nan 8.270 nan 0.000 0.446 317 R N 1.167 121.584 120.500 -0.139 0.000 2.090 317 R HA -0.088 4.248 4.340 -0.005 0.000 0.228 317 R C 2.030 178.253 176.300 -0.128 0.000 1.110 317 R CA 1.325 57.356 56.100 -0.115 0.000 0.973 317 R CB -0.002 30.235 30.300 -0.106 0.000 0.869 317 R HN 0.220 nan 8.270 nan 0.000 0.440 318 Q N 0.417 120.110 119.800 -0.179 0.000 2.030 318 Q HA -0.182 4.155 4.340 -0.005 0.000 0.204 318 Q C 2.215 178.130 176.000 -0.141 0.000 0.986 318 Q CA 2.066 57.761 55.803 -0.181 0.000 0.843 318 Q CB -0.202 28.375 28.738 -0.269 0.000 0.904 318 Q HN 0.386 nan 8.270 nan 0.000 0.420 319 L N -0.045 121.112 121.223 -0.110 0.000 2.013 319 L HA -0.229 4.108 4.340 -0.005 0.000 0.212 319 L C 2.356 179.188 176.870 -0.063 0.000 1.073 319 L CA 1.024 55.839 54.840 -0.042 0.000 0.753 319 L CB -0.562 41.539 42.059 0.071 0.000 0.890 319 L HN 0.145 nan 8.230 nan 0.000 0.432 320 V N -0.664 119.204 119.914 -0.077 0.000 2.515 320 V HA -0.226 3.891 4.120 -0.005 0.000 0.250 320 V C 2.291 178.351 176.094 -0.058 0.000 1.058 320 V CA 1.492 63.744 62.300 -0.079 0.000 1.064 320 V CB -0.415 31.354 31.823 -0.089 0.000 0.675 320 V HN 0.432 nan 8.190 nan 0.000 0.461 321 E N -0.098 120.061 120.200 -0.069 0.000 2.152 321 E HA -0.150 4.197 4.350 -0.005 0.000 0.192 321 E C 2.295 178.865 176.600 -0.049 0.000 0.983 321 E CA 1.473 57.838 56.400 -0.057 0.000 0.818 321 E CB -0.080 29.577 29.700 -0.071 0.000 0.758 321 E HN 0.595 nan 8.360 nan 0.000 0.467 322 T N 1.431 115.942 114.554 -0.072 0.000 2.652 322 T HA -0.156 4.191 4.350 -0.005 0.000 0.267 322 T C 1.895 176.582 174.700 -0.022 0.000 1.039 322 T CA 0.941 62.989 62.100 -0.087 0.000 1.153 322 T CB -0.199 68.578 68.868 -0.153 0.000 0.863 322 T HN 0.127 nan 8.240 nan 0.000 0.428 323 L N 0.667 121.900 121.223 0.017 0.000 2.083 323 L HA -0.107 4.230 4.340 -0.005 0.000 0.209 323 L C 2.885 179.845 176.870 0.150 0.000 1.083 323 L CA 1.166 56.094 54.840 0.145 0.000 0.752 323 L CB -1.117 41.002 42.059 0.099 0.000 0.899 323 L HN 0.293 nan 8.230 nan 0.000 0.433 324 T N -0.773 113.817 114.554 0.060 0.000 2.821 324 T HA -0.142 4.205 4.350 -0.005 0.000 0.267 324 T C 2.005 176.737 174.700 0.054 0.000 1.046 324 T CA 1.070 63.193 62.100 0.039 0.000 1.139 324 T CB -0.140 68.729 68.868 0.002 0.000 0.871 324 T HN 0.281 nan 8.240 nan 0.000 0.454 325 R N -0.956 119.582 120.500 0.064 0.000 2.235 325 R HA 0.030 4.367 4.340 -0.005 0.000 0.213 325 R C 0.326 176.716 176.300 0.150 0.000 1.059 325 R CA 0.203 56.344 56.100 0.068 0.000 0.997 325 R CB 0.095 30.413 30.300 0.030 0.000 0.884 325 R HN 0.312 nan 8.270 nan 0.000 0.462 326 W N 2.214 123.486 121.300 -0.048 0.000 2.376 326 W HA 0.059 4.716 4.660 -0.005 0.000 0.322 326 W C 0.340 176.830 176.519 -0.049 0.000 1.160 326 W CA -1.366 55.950 57.345 -0.049 0.000 1.218 326 W CB 0.958 30.388 29.460 -0.050 0.000 1.205 326 W HN 0.065 nan 8.180 nan 0.000 0.559 327 D N 1.359 121.592 120.400 -0.278 0.000 2.354 327 D HA 0.139 4.776 4.640 -0.005 0.000 0.209 327 D C 1.608 177.453 176.300 -0.759 0.000 1.015 327 D CA 0.709 54.464 54.000 -0.409 0.000 0.867 327 D CB -0.134 40.517 40.800 -0.248 0.000 0.933 327 D HN 0.704 nan 8.370 nan 0.000 0.520 328 G N 0.079 107.883 108.800 -1.660 0.000 2.175 328 G HA2 -0.219 3.737 3.960 -0.005 0.000 0.244 328 G HA3 -0.219 3.737 3.960 -0.005 0.000 0.244 328 G C -0.056 174.214 174.900 -1.051 0.000 0.982 328 G CA 0.116 44.148 45.100 -1.780 0.000 0.641 328 G HN 0.315 nan 8.290 nan 0.000 0.527 329 I N 1.928 122.098 120.570 -0.666 0.000 2.337 329 I HA 0.263 4.430 4.170 -0.005 0.000 0.291 329 I C -0.015 176.073 176.117 -0.048 0.000 1.046 329 I CA -0.976 60.165 61.300 -0.264 0.000 1.324 329 I CB 0.553 38.449 38.000 -0.172 0.000 1.409 329 I HN 0.015 nan 8.210 nan 0.000 0.494 330 N N 7.581 126.230 118.700 -0.085 0.000 2.472 330 N HA 0.485 5.222 4.740 -0.005 0.000 0.277 330 N C -0.611 174.889 175.510 -0.015 0.000 1.081 330 N CA -0.199 52.723 53.050 -0.213 0.000 0.973 330 N CB 1.873 39.833 38.487 -0.878 0.000 1.105 330 N HN 0.443 nan 8.380 nan 0.000 0.470 331 L N 2.289 123.576 121.223 0.107 0.000 2.401 331 L HA 0.478 4.814 4.340 -0.005 0.000 0.266 331 L C -0.058 177.044 176.870 0.386 0.000 0.991 331 L CA -0.785 54.191 54.840 0.227 0.000 0.818 331 L CB 2.112 44.261 42.059 0.149 0.000 1.321 331 L HN 0.215 nan 8.230 nan 0.000 0.413 332 L N 2.270 123.694 121.223 0.335 0.000 2.436 332 L HA 0.275 4.612 4.340 -0.005 0.000 0.265 332 L C 0.495 177.471 176.870 0.177 0.000 1.168 332 L CA -0.359 54.647 54.840 0.277 0.000 0.815 332 L CB 0.498 42.658 42.059 0.168 0.000 1.109 332 L HN 0.615 nan 8.230 nan 0.000 0.462 333 N N 0.596 119.376 118.700 0.135 0.000 2.347 333 N HA -0.005 4.732 4.740 -0.005 0.000 0.253 333 N C 0.418 175.968 175.510 0.065 0.000 1.274 333 N CA -0.393 52.710 53.050 0.089 0.000 0.941 333 N CB 0.579 39.107 38.487 0.068 0.000 1.200 333 N HN 0.531 nan 8.380 nan 0.000 0.514 334 D N 0.219 120.650 120.400 0.051 0.000 2.221 334 D HA -0.160 4.477 4.640 -0.005 0.000 0.204 334 D C 0.936 177.254 176.300 0.029 0.000 0.982 334 D CA 1.037 55.061 54.000 0.039 0.000 0.857 334 D CB -0.126 40.694 40.800 0.033 0.000 0.934 334 D HN 0.593 nan 8.370 nan 0.000 0.475 335 D N -0.280 120.134 120.400 0.023 0.000 2.348 335 D HA -0.035 4.602 4.640 -0.005 0.000 0.216 335 D C 1.550 177.852 176.300 0.003 0.000 0.970 335 D CA 1.016 55.023 54.000 0.011 0.000 0.889 335 D CB -0.652 40.151 40.800 0.006 0.000 0.912 335 D HN 0.170 nan 8.370 nan 0.000 0.524 336 G N 1.140 109.945 108.800 0.009 0.000 2.225 336 G HA2 -0.368 3.589 3.960 -0.005 0.000 0.267 336 G HA3 -0.368 3.589 3.960 -0.005 0.000 0.267 336 G C 0.695 175.574 174.900 -0.034 0.000 1.024 336 G CA 0.947 46.048 45.100 0.002 0.000 0.784 336 G HN 0.640 nan 8.290 nan 0.000 0.507 337 K N -1.751 118.615 120.400 -0.057 0.000 2.590 337 K HA 0.268 4.585 4.320 -0.005 0.000 0.218 337 K C 0.656 177.156 176.600 -0.166 0.000 1.536 337 K CA 0.557 56.779 56.287 -0.107 0.000 1.013 337 K CB 0.553 33.005 32.500 -0.079 0.000 1.265 337 K HN 0.716 nan 8.250 nan 0.000 0.603 338 T N -1.987 112.498 114.554 -0.114 0.000 2.907 338 T HA 0.451 4.798 4.350 -0.005 0.000 0.292 338 T C -1.022 173.674 174.700 -0.005 0.000 1.043 338 T CA -0.743 61.291 62.100 -0.109 0.000 1.003 338 T CB 1.460 70.310 68.868 -0.029 0.000 1.084 338 T HN 0.139 nan 8.240 nan 0.000 0.483 339 W N 1.470 122.774 121.300 0.007 0.000 2.237 339 W HA 0.356 5.013 4.660 -0.005 0.000 0.335 339 W C 1.667 178.181 176.519 -0.009 0.000 1.230 339 W CA -0.960 56.397 57.345 0.018 0.000 1.253 339 W CB 0.811 30.287 29.460 0.026 0.000 1.129 339 W HN 0.935 nan 8.180 nan 0.000 0.590 340 Q N 0.507 120.473 119.800 0.276 0.000 2.079 340 Q HA -0.157 4.180 4.340 -0.005 0.000 0.200 340 Q C 0.297 176.309 176.000 0.021 0.000 0.974 340 Q CA 1.197 57.074 55.803 0.123 0.000 0.840 340 Q CB 0.239 29.048 28.738 0.119 0.000 0.898 340 Q HN 0.307 nan 8.270 nan 0.000 0.430 341 Q N -0.392 119.367 119.800 -0.070 0.000 2.345 341 Q HA 0.233 4.569 4.340 -0.005 0.000 0.268 341 Q C -2.101 173.694 176.000 -0.341 0.000 1.054 341 Q CA -2.014 53.598 55.803 -0.319 0.000 0.835 341 Q CB 1.177 29.450 28.738 -0.776 0.000 1.339 341 Q HN 0.004 nan 8.270 nan 0.000 0.447 342 P HA 0.032 nan 4.420 nan 0.000 0.255 342 P C 1.029 178.132 177.300 -0.329 0.000 1.248 342 P CA 0.343 63.327 63.100 -0.193 0.000 0.807 342 P CB 0.167 31.887 31.700 0.035 0.000 1.150 343 G N 1.243 109.562 108.800 -0.801 0.000 2.574 343 G HA2 -0.326 3.631 3.960 -0.005 0.000 0.220 343 G HA3 -0.326 3.631 3.960 -0.005 0.000 0.220 343 G C 1.677 176.443 174.900 -0.223 0.000 1.173 343 G CA 1.184 45.802 45.100 -0.803 0.000 0.772 343 G HN 0.261 nan 8.290 nan 0.000 0.585 344 S N 0.929 116.546 115.700 -0.139 0.000 2.382 344 S HA 0.029 4.496 4.470 -0.005 0.000 0.228 344 S C 2.780 177.259 174.600 -0.200 0.000 1.027 344 S CA 1.233 59.438 58.200 0.009 0.000 0.991 344 S CB -0.381 62.898 63.200 0.133 0.000 0.823 344 S HN 0.654 nan 8.310 nan 0.000 0.469 345 A N 1.517 124.291 122.820 -0.077 0.000 1.902 345 A HA -0.045 4.272 4.320 -0.005 0.000 0.217 345 A C 2.055 179.621 177.584 -0.031 0.000 1.181 345 A CA 1.184 53.188 52.037 -0.056 0.000 0.623 345 A CB -0.712 18.290 19.000 0.002 0.000 0.818 345 A HN 0.470 nan 8.150 nan 0.000 0.443 346 I N -0.419 120.168 120.570 0.028 0.000 2.099 346 I HA -0.286 3.881 4.170 -0.005 0.000 0.239 346 I C 2.413 178.600 176.117 0.117 0.000 1.066 346 I CA 1.396 62.761 61.300 0.108 0.000 1.324 346 I CB -0.436 37.625 38.000 0.102 0.000 1.037 346 I HN 0.269 nan 8.210 nan 0.000 0.401 347 L N 0.467 121.737 121.223 0.079 0.000 2.079 347 L HA -0.254 4.083 4.340 -0.005 0.000 0.210 347 L C 2.400 179.344 176.870 0.122 0.000 1.081 347 L CA 1.632 56.583 54.840 0.185 0.000 0.752 347 L CB -0.810 41.413 42.059 0.274 0.000 0.896 347 L HN 0.427 nan 8.230 nan 0.000 0.433 348 N N -0.039 118.520 118.700 -0.236 0.000 2.106 348 N HA -0.164 4.572 4.740 -0.005 0.000 0.188 348 N C 1.827 177.336 175.510 -0.003 0.000 1.029 348 N CA 1.487 54.373 53.050 -0.274 0.000 0.848 348 N CB 0.166 38.291 38.487 -0.604 0.000 1.007 348 N HN 0.077 nan 8.380 nan 0.000 0.423 349 V N 0.067 120.001 119.914 0.034 0.000 2.358 349 V HA -0.179 3.938 4.120 -0.005 0.000 0.246 349 V C 1.965 178.136 176.094 0.128 0.000 1.047 349 V CA 1.696 64.041 62.300 0.075 0.000 1.035 349 V CB -0.907 30.963 31.823 0.077 0.000 0.658 349 V HN 0.510 nan 8.190 nan 0.000 0.452 350 W N 0.444 121.752 121.300 0.013 0.000 2.333 350 W HA -0.225 4.432 4.660 -0.005 0.000 0.316 350 W C 2.170 178.680 176.519 -0.016 0.000 1.215 350 W CA 1.800 59.155 57.345 0.017 0.000 1.278 350 W CB -0.521 28.956 29.460 0.028 0.000 1.154 350 W HN 0.166 nan 8.180 nan 0.000 0.486 351 L N 0.717 121.941 121.223 0.002 0.000 2.046 351 L HA -0.194 4.143 4.340 -0.005 0.000 0.208 351 L C 2.447 179.194 176.870 -0.206 0.000 1.077 351 L CA 2.692 57.388 54.840 -0.241 0.000 0.747 351 L CB -1.416 40.663 42.059 0.034 0.000 0.896 351 L HN -0.007 nan 8.230 nan 0.000 0.432 352 T N -1.815 112.695 114.554 -0.073 0.000 2.720 352 T HA -0.206 4.141 4.350 -0.005 0.000 0.268 352 T C 2.110 176.747 174.700 -0.105 0.000 1.037 352 T CA 1.610 63.679 62.100 -0.052 0.000 1.144 352 T CB -0.363 68.506 68.868 0.002 0.000 0.864 352 T HN 0.432 nan 8.240 nan 0.000 0.444 353 S N 0.518 116.132 115.700 -0.142 0.000 2.355 353 S HA -0.091 4.376 4.470 -0.005 0.000 0.222 353 S C 2.171 176.633 174.600 -0.230 0.000 1.031 353 S CA 0.933 59.044 58.200 -0.148 0.000 0.993 353 S CB -0.346 62.792 63.200 -0.103 0.000 0.859 353 S HN 0.204 nan 8.310 nan 0.000 0.453 354 M N 1.080 120.417 119.600 -0.437 0.000 2.080 354 M HA -0.044 4.433 4.480 -0.005 0.000 0.260 354 M C 2.211 178.336 176.300 -0.291 0.000 1.068 354 M CA 1.358 56.370 55.300 -0.480 0.000 1.109 354 M CB -1.564 30.515 32.600 -0.870 0.000 1.342 354 M HN 0.378 nan 8.290 nan 0.000 0.405 355 L N -0.410 120.670 121.223 -0.237 0.000 2.046 355 L HA -0.238 4.098 4.340 -0.005 0.000 0.208 355 L C 2.581 179.396 176.870 -0.091 0.000 1.077 355 L CA 1.345 56.108 54.840 -0.128 0.000 0.747 355 L CB -0.751 41.271 42.059 -0.062 0.000 0.896 355 L HN 0.320 nan 8.230 nan 0.000 0.432 356 K N 0.496 120.845 120.400 -0.085 0.000 2.097 356 K HA -0.178 4.139 4.320 -0.005 0.000 0.206 356 K C 2.218 178.778 176.600 -0.066 0.000 1.049 356 K CA 1.374 57.627 56.287 -0.058 0.000 0.933 356 K CB 0.061 32.532 32.500 -0.048 0.000 0.717 356 K HN 0.217 nan 8.250 nan 0.000 0.442 357 R N -0.343 120.107 120.500 -0.084 0.000 2.193 357 R HA -0.027 4.310 4.340 -0.005 0.000 0.213 357 R C 2.023 178.263 176.300 -0.100 0.000 1.055 357 R CA 1.496 57.554 56.100 -0.070 0.000 0.995 357 R CB 0.063 30.331 30.300 -0.053 0.000 0.893 357 R HN 0.445 nan 8.270 nan 0.000 0.459 358 T N -2.592 111.869 114.554 -0.153 0.000 3.556 358 T HA 0.072 4.419 4.350 -0.005 0.000 0.204 358 T C 1.891 176.477 174.700 -0.191 0.000 0.896 358 T CA 0.216 62.175 62.100 -0.235 0.000 1.380 358 T CB -0.670 67.963 68.868 -0.392 0.000 1.584 358 T HN -0.142 nan 8.240 nan 0.000 0.411 359 V N 2.279 122.089 119.914 -0.174 0.000 2.255 359 V HA -0.153 3.963 4.120 -0.005 0.000 0.247 359 V C 2.990 179.021 176.094 -0.104 0.000 1.051 359 V CA 1.903 64.112 62.300 -0.151 0.000 1.018 359 V CB -1.255 30.506 31.823 -0.103 0.000 0.641 359 V HN 0.457 nan 8.190 nan 0.000 0.445 360 V N 0.465 120.356 119.914 -0.038 0.000 2.332 360 V HA -0.286 3.831 4.120 -0.005 0.000 0.248 360 V C 2.775 178.848 176.094 -0.036 0.000 1.055 360 V CA 2.143 64.443 62.300 0.000 0.000 1.038 360 V CB -1.265 30.566 31.823 0.013 0.000 0.651 360 V HN 0.575 nan 8.190 nan 0.000 0.450 361 A N -0.037 122.748 122.820 -0.058 0.000 1.902 361 A HA -0.104 4.213 4.320 -0.005 0.000 0.217 361 A C 2.360 179.906 177.584 -0.065 0.000 1.181 361 A CA 2.027 54.029 52.037 -0.058 0.000 0.623 361 A CB -0.715 18.248 19.000 -0.061 0.000 0.818 361 A HN 0.598 nan 8.150 nan 0.000 0.443 362 A N -0.880 121.887 122.820 -0.089 0.000 2.119 362 A HA 0.336 4.653 4.320 -0.005 0.000 0.217 362 A C 0.818 178.346 177.584 -0.094 0.000 1.153 362 A CA 0.902 52.882 52.037 -0.096 0.000 0.692 362 A CB -0.374 18.551 19.000 -0.126 0.000 0.799 362 A HN 0.334 nan 8.150 nan 0.000 0.458 363 V N 1.600 121.463 119.914 -0.086 0.000 2.427 363 V HA 0.320 4.437 4.120 -0.005 0.000 0.286 363 V C -2.458 173.624 176.094 -0.019 0.000 1.034 363 V CA -2.035 60.229 62.300 -0.060 0.000 0.893 363 V CB 1.246 33.034 31.823 -0.057 0.000 0.982 363 V HN 0.166 nan 8.190 nan 0.000 0.452 364 P HA 0.193 nan 4.420 nan 0.000 0.269 364 P C -0.258 177.036 177.300 -0.011 0.000 1.209 364 P CA -0.246 62.870 63.100 0.026 0.000 0.776 364 P CB 0.440 32.186 31.700 0.076 0.000 0.876 365 M N 4.258 123.799 119.600 -0.099 0.000 2.238 365 M HA 0.146 4.623 4.480 -0.005 0.000 0.347 365 M C -1.342 174.712 176.300 -0.411 0.000 1.173 365 M CA -1.008 54.159 55.300 -0.222 0.000 1.147 365 M CB 0.703 33.206 32.600 -0.162 0.000 1.547 365 M HN 0.303 nan 8.290 nan 0.000 0.455 366 P HA 0.155 nan 4.420 nan 0.000 0.266 366 P C 0.043 176.853 177.300 -0.817 0.000 1.561 366 P CA 0.225 62.957 63.100 -0.613 0.000 1.089 366 P CB -0.056 31.343 31.700 -0.501 0.000 1.534 367 F N 1.804 121.415 119.950 -0.565 0.000 2.407 367 F HA -0.087 4.437 4.527 -0.005 0.000 0.299 367 F C 2.180 177.636 175.800 -0.573 0.000 1.097 367 F CA 0.948 58.329 58.000 -1.032 0.000 1.422 367 F CB -0.915 37.511 39.000 -0.957 0.000 1.067 367 F HN 0.039 nan 8.300 nan 0.000 0.539 368 D N 0.591 120.902 120.400 -0.148 0.000 2.178 368 D HA -0.205 4.432 4.640 -0.005 0.000 0.201 368 D C 1.665 177.985 176.300 0.034 0.000 0.980 368 D CA 1.030 55.042 54.000 0.019 0.000 0.842 368 D CB -0.308 40.475 40.800 -0.028 0.000 0.948 368 D HN 0.112 nan 8.370 nan 0.000 0.472 369 K N -0.056 120.308 120.400 -0.060 0.000 2.283 369 K HA -0.037 4.280 4.320 -0.005 0.000 0.202 369 K C 1.694 178.377 176.600 0.139 0.000 1.048 369 K CA 0.422 56.728 56.287 0.030 0.000 0.948 369 K CB -0.510 32.003 32.500 0.021 0.000 0.742 369 K HN 0.319 nan 8.250 nan 0.000 0.458 370 W N -0.671 120.535 121.300 -0.156 0.000 2.425 370 W HA -0.072 4.585 4.660 -0.005 0.000 0.277 370 W C 0.889 177.099 176.519 -0.515 0.000 1.231 370 W CA 0.614 57.742 57.345 -0.361 0.000 1.248 370 W CB -0.841 28.188 29.460 -0.719 0.000 1.117 370 W HN 0.115 nan 8.180 nan 0.000 0.568 371 Y N 0.155 120.604 120.300 0.249 0.000 2.467 371 Y HA 0.050 4.597 4.550 -0.005 0.000 0.250 371 Y C 2.263 178.217 175.900 0.090 0.000 1.155 371 Y CA 0.575 58.768 58.100 0.157 0.000 1.249 371 Y CB -0.685 37.837 38.460 0.103 0.000 1.146 371 Y HN -0.122 nan 8.280 nan 0.000 0.524 372 S N -0.571 115.224 115.700 0.157 0.000 2.528 372 S HA 0.303 4.770 4.470 -0.005 0.000 0.219 372 S C 1.154 175.803 174.600 0.081 0.000 0.985 372 S CA -0.029 58.231 58.200 0.099 0.000 0.914 372 S CB -0.220 63.022 63.200 0.071 0.000 0.776 372 S HN 0.193 nan 8.310 nan 0.000 0.526 373 A N 2.190 125.063 122.820 0.089 0.000 2.440 373 A HA 0.555 4.872 4.320 -0.005 0.000 0.251 373 A C 1.311 178.950 177.584 0.092 0.000 1.089 373 A CA 0.016 52.103 52.037 0.084 0.000 0.779 373 A CB 0.360 19.405 19.000 0.074 0.000 1.022 373 A HN 0.515 nan 8.150 nan 0.000 0.492 374 S N 1.830 117.601 115.700 0.119 0.000 2.478 374 S HA 0.362 4.829 4.470 -0.005 0.000 0.222 374 S C 1.318 176.006 174.600 0.145 0.000 1.008 374 S CA 0.887 59.190 58.200 0.172 0.000 0.928 374 S CB -0.027 63.328 63.200 0.259 0.000 0.781 374 S HN 2.544 nan 8.310 nan 0.000 0.518 375 G N 0.080 108.927 108.800 0.078 0.000 2.144 375 G HA2 -0.242 3.715 3.960 -0.005 0.000 0.218 375 G HA3 -0.242 3.715 3.960 -0.005 0.000 0.218 375 G C 0.097 174.902 174.900 -0.158 0.000 0.988 375 G CA 0.227 45.290 45.100 -0.061 0.000 0.659 375 G HN 0.569 nan 8.290 nan 0.000 0.522 376 Y N 1.583 121.917 120.300 0.057 0.000 2.607 376 Y HA 0.299 4.846 4.550 -0.005 0.000 0.266 376 Y C 1.953 177.876 175.900 0.038 0.000 1.178 376 Y CA 0.242 58.380 58.100 0.064 0.000 1.226 376 Y CB -0.061 38.460 38.460 0.101 0.000 1.144 376 Y HN 0.669 nan 8.280 nan 0.000 0.528 377 E N 0.162 120.439 120.200 0.129 0.000 3.145 377 E HA -0.405 3.942 4.350 -0.005 0.000 0.365 377 E C 0.852 177.490 176.600 0.064 0.000 1.238 377 E CA 1.327 57.773 56.400 0.077 0.000 1.180 377 E CB -1.528 28.196 29.700 0.040 0.000 1.144 377 E HN 0.306 nan 8.360 nan 0.000 0.435 378 T N -1.560 113.011 114.554 0.029 0.000 0.541 378 T HA -0.220 4.127 4.350 -0.005 0.000 0.774 378 T C 0.067 174.779 174.700 0.021 0.000 0.992 378 T CA 1.730 63.835 62.100 0.008 0.000 4.077 378 T CB -1.207 67.641 68.868 -0.033 0.000 2.303 378 T HN 1.291 nan 8.240 nan 0.000 0.398 379 T N -0.341 114.223 114.554 0.016 0.000 2.633 379 T HA 0.559 4.905 4.350 -0.005 0.000 0.262 379 T C 1.293 175.996 174.700 0.006 0.000 0.920 379 T CA -0.015 62.097 62.100 0.019 0.000 1.062 379 T CB 0.988 69.878 68.868 0.036 0.000 1.390 379 T HN 0.784 nan 8.240 nan 0.000 0.549 380 Q N 0.211 120.017 119.800 0.010 0.000 2.119 380 Q HA -0.067 4.270 4.340 -0.005 0.000 0.201 380 Q C 1.337 177.348 176.000 0.018 0.000 0.972 380 Q CA 1.503 57.305 55.803 -0.003 0.000 0.847 380 Q CB -0.154 28.580 28.738 -0.007 0.000 0.903 380 Q HN 0.583 nan 8.270 nan 0.000 0.433 381 D N -0.267 120.168 120.400 0.059 0.000 2.363 381 D HA 0.074 4.711 4.640 -0.005 0.000 0.220 381 D C 0.901 177.244 176.300 0.072 0.000 0.994 381 D CA 1.000 55.066 54.000 0.109 0.000 0.890 381 D CB 0.210 41.092 40.800 0.137 0.000 0.906 381 D HN 0.314 nan 8.370 nan 0.000 0.530 382 G N 1.221 110.039 108.800 0.031 0.000 2.725 382 G HA2 -0.205 3.752 3.960 -0.005 0.000 0.220 382 G HA3 -0.205 3.752 3.960 -0.005 0.000 0.220 382 G C -2.647 172.255 174.900 0.002 0.000 1.357 382 G CA -1.014 44.078 45.100 -0.013 0.000 0.866 382 G HN 0.005 nan 8.290 nan 0.000 0.548 383 P HA 0.216 nan 4.420 nan 0.000 0.269 383 P C 1.233 178.669 177.300 0.227 0.000 1.209 383 P CA 0.848 63.958 63.100 0.016 0.000 0.776 383 P CB 0.541 32.145 31.700 -0.159 0.000 0.876 384 T N -0.794 113.894 114.554 0.222 0.000 3.067 384 T HA 0.266 4.613 4.350 -0.005 0.000 0.261 384 T C 0.922 175.799 174.700 0.296 0.000 1.110 384 T CA 0.765 63.011 62.100 0.244 0.000 1.113 384 T CB -0.372 68.602 68.868 0.175 0.000 0.917 384 T HN 0.536 nan 8.240 nan 0.000 0.499 385 G N 0.997 110.011 108.800 0.355 0.000 2.846 385 G HA2 0.499 4.456 3.960 -0.005 0.000 0.299 385 G HA3 0.499 4.456 3.960 -0.005 0.000 0.299 385 G C -0.694 174.493 174.900 0.479 0.000 1.242 385 G CA -0.268 44.994 45.100 0.269 0.000 0.800 385 G HN 0.489 nan 8.290 nan 0.000 0.538 386 S N -0.811 115.085 115.700 0.327 0.000 2.584 386 S HA 0.464 4.931 4.470 -0.005 0.000 0.270 386 S C -0.136 174.619 174.600 0.259 0.000 1.346 386 S CA -0.185 58.252 58.200 0.394 0.000 1.018 386 S CB 0.870 64.250 63.200 0.300 0.000 0.899 386 S HN 0.477 nan 8.310 nan 0.000 0.542 387 L N 3.003 124.379 121.223 0.254 0.000 2.312 387 L HA 0.610 4.947 4.340 -0.005 0.000 0.281 387 L C 0.335 177.151 176.870 -0.089 0.000 1.070 387 L CA 0.311 55.186 54.840 0.058 0.000 0.805 387 L CB 0.966 43.077 42.059 0.086 0.000 1.174 387 L HN 0.902 nan 8.230 nan 0.000 0.434 388 N N 1.776 120.382 118.700 -0.157 0.000 2.853 388 N HA 0.487 5.224 4.740 -0.005 0.000 0.258 388 N C -1.163 174.223 175.510 -0.207 0.000 1.444 388 N CA -0.604 52.303 53.050 -0.238 0.000 0.837 388 N CB 1.476 39.835 38.487 -0.213 0.000 1.489 388 N HN 0.348 nan 8.380 nan 0.000 0.529 389 I N 1.344 121.794 120.570 -0.200 0.000 2.416 389 I HA 0.147 4.314 4.170 -0.005 0.000 0.288 389 I C 1.021 177.088 176.117 -0.084 0.000 1.051 389 I CA -0.332 60.896 61.300 -0.121 0.000 1.375 389 I CB 0.816 38.742 38.000 -0.123 0.000 1.407 389 I HN 0.495 nan 8.210 nan 0.000 0.516 390 S N 5.229 120.914 115.700 -0.024 0.000 2.589 390 S HA 0.112 4.579 4.470 -0.005 0.000 0.265 390 S C 1.388 176.008 174.600 0.033 0.000 1.342 390 S CA -0.769 57.433 58.200 0.003 0.000 1.005 390 S CB 1.264 64.489 63.200 0.043 0.000 0.909 390 S HN 0.458 nan 8.310 nan 0.000 0.555 391 V N 1.330 121.272 119.914 0.046 0.000 2.287 391 V HA -0.034 4.083 4.120 -0.005 0.000 0.248 391 V C 2.755 178.973 176.094 0.207 0.000 1.053 391 V CA 2.008 64.372 62.300 0.106 0.000 1.027 391 V CB -2.313 29.621 31.823 0.186 0.000 0.646 391 V HN 1.002 nan 8.190 nan 0.000 0.447 392 G N 0.143 109.092 108.800 0.247 0.000 2.476 392 G HA2 -0.226 3.731 3.960 -0.005 0.000 0.218 392 G HA3 -0.226 3.731 3.960 -0.005 0.000 0.218 392 G C 1.745 176.749 174.900 0.173 0.000 1.164 392 G CA 1.531 46.780 45.100 0.248 0.000 0.768 392 G HN 0.780 nan 8.290 nan 0.000 0.560 393 A N 0.689 123.612 122.820 0.171 0.000 1.933 393 A HA -0.005 4.311 4.320 -0.005 0.000 0.218 393 A C 2.324 180.103 177.584 0.324 0.000 1.175 393 A CA 1.968 54.165 52.037 0.266 0.000 0.628 393 A CB -0.315 18.849 19.000 0.273 0.000 0.814 393 A HN 0.413 nan 8.150 nan 0.000 0.444 394 K N -0.493 120.021 120.400 0.190 0.000 2.097 394 K HA 0.001 4.318 4.320 -0.005 0.000 0.205 394 K C 1.773 178.493 176.600 0.199 0.000 1.050 394 K CA 1.394 57.772 56.287 0.152 0.000 0.938 394 K CB -0.324 32.208 32.500 0.053 0.000 0.718 394 K HN 0.531 nan 8.250 nan 0.000 0.442 395 I N 0.966 121.636 120.570 0.167 0.000 2.202 395 I HA -0.253 3.914 4.170 -0.005 0.000 0.242 395 I C 2.341 178.536 176.117 0.130 0.000 1.091 395 I CA 0.683 62.054 61.300 0.119 0.000 1.368 395 I CB -0.187 37.848 38.000 0.058 0.000 1.058 395 I HN 0.082 nan 8.210 nan 0.000 0.410 396 L N 0.060 121.383 121.223 0.167 0.000 2.131 396 L HA -0.263 4.074 4.340 -0.005 0.000 0.210 396 L C 2.483 179.562 176.870 0.348 0.000 1.092 396 L CA 1.777 56.725 54.840 0.181 0.000 0.759 396 L CB -0.797 41.337 42.059 0.125 0.000 0.903 396 L HN 0.220 nan 8.230 nan 0.000 0.435 397 Y N 0.320 120.795 120.300 0.293 0.000 2.224 397 Y HA -0.227 4.320 4.550 -0.005 0.000 0.289 397 Y C 2.397 178.370 175.900 0.122 0.000 1.146 397 Y CA 1.978 60.195 58.100 0.195 0.000 1.182 397 Y CB -0.018 38.460 38.460 0.030 0.000 0.983 397 Y HN 0.288 nan 8.280 nan 0.000 0.524 398 E N 0.193 120.472 120.200 0.132 0.000 2.047 398 E HA -0.176 4.171 4.350 -0.005 0.000 0.191 398 E C 2.462 179.069 176.600 0.011 0.000 0.987 398 E CA 1.116 57.537 56.400 0.035 0.000 0.799 398 E CB -0.824 28.930 29.700 0.089 0.000 0.752 398 E HN 0.546 nan 8.360 nan 0.000 0.449 399 A N 1.437 124.295 122.820 0.064 0.000 1.908 399 A HA -0.162 4.154 4.320 -0.005 0.000 0.218 399 A C 2.468 180.186 177.584 0.223 0.000 1.181 399 A CA 2.073 54.174 52.037 0.108 0.000 0.627 399 A CB -0.831 18.178 19.000 0.014 0.000 0.818 399 A HN 0.222 nan 8.150 nan 0.000 0.445 400 V N -3.051 116.992 119.914 0.216 0.000 3.305 400 V HA -0.074 4.043 4.120 -0.005 0.000 0.269 400 V C 1.642 177.730 176.094 -0.009 0.000 1.157 400 V CA 1.707 64.121 62.300 0.190 0.000 1.157 400 V CB -0.553 31.442 31.823 0.286 0.000 0.772 400 V HN 0.452 nan 8.190 nan 0.000 0.498 401 Q N 0.907 120.642 119.800 -0.108 0.000 2.354 401 Q HA 0.252 4.589 4.340 -0.005 0.000 0.203 401 Q C 1.851 177.819 176.000 -0.054 0.000 0.933 401 Q CA 0.985 56.695 55.803 -0.156 0.000 0.901 401 Q CB 0.117 28.720 28.738 -0.225 0.000 1.007 401 Q HN 0.856 nan 8.270 nan 0.000 0.495 402 G N 1.833 110.633 108.800 -0.000 0.000 2.602 402 G HA2 -0.411 3.546 3.960 -0.005 0.000 0.310 402 G HA3 -0.411 3.546 3.960 -0.005 0.000 0.310 402 G C 0.646 175.551 174.900 0.009 0.000 1.183 402 G CA 0.628 45.743 45.100 0.024 0.000 0.979 402 G HN 0.402 nan 8.290 nan 0.000 0.545 403 D N 0.318 120.720 120.400 0.003 0.000 2.355 403 D HA 0.115 4.752 4.640 -0.005 0.000 0.218 403 D C 2.139 178.436 176.300 -0.004 0.000 1.004 403 D CA 1.141 55.142 54.000 0.002 0.000 0.880 403 D CB 0.014 40.816 40.800 0.004 0.000 0.911 403 D HN 0.334 nan 8.370 nan 0.000 0.528 404 K N -0.189 120.201 120.400 -0.015 0.000 2.366 404 K HA 0.065 4.382 4.320 -0.005 0.000 0.198 404 K C 0.418 177.010 176.600 -0.014 0.000 1.044 404 K CA 0.024 56.300 56.287 -0.018 0.000 0.973 404 K CB -0.000 32.481 32.500 -0.031 0.000 0.767 404 K HN -0.078 nan 8.250 nan 0.000 0.475 405 S N 1.111 116.801 115.700 -0.017 0.000 2.528 405 S HA 0.169 4.636 4.470 -0.005 0.000 0.277 405 S C -1.640 172.969 174.600 0.016 0.000 1.297 405 S CA -1.409 56.790 58.200 -0.001 0.000 1.052 405 S CB 0.794 63.990 63.200 -0.007 0.000 0.917 405 S HN 0.156 nan 8.310 nan 0.000 0.492 406 P HA 0.118 nan 4.420 nan 0.000 0.236 406 P C -0.115 177.204 177.300 0.032 0.000 1.177 406 P CA 0.230 63.348 63.100 0.031 0.000 0.773 406 P CB -0.021 31.702 31.700 0.038 0.000 0.878 407 I N 2.631 123.221 120.570 0.034 0.000 2.301 407 I HA 0.248 4.415 4.170 -0.005 0.000 0.292 407 I C -2.345 173.786 176.117 0.022 0.000 1.046 407 I CA -3.408 57.911 61.300 0.032 0.000 1.282 407 I CB 0.120 38.144 38.000 0.040 0.000 1.409 407 I HN -0.195 nan 8.210 nan 0.000 0.484 408 P HA 0.032 nan 4.420 nan 0.000 0.262 408 P C -0.421 176.883 177.300 0.008 0.000 1.199 408 P CA -0.082 63.026 63.100 0.013 0.000 0.763 408 P CB 0.309 32.016 31.700 0.011 0.000 0.790 409 Q N 2.903 122.708 119.800 0.009 0.000 2.678 409 Q HA 0.217 4.554 4.340 -0.005 0.000 0.222 409 Q C 1.303 177.301 176.000 -0.004 0.000 1.281 409 Q CA -0.232 55.572 55.803 0.002 0.000 0.994 409 Q CB 0.617 29.363 28.738 0.014 0.000 1.452 409 Q HN 0.479 nan 8.270 nan 0.000 0.570 410 A N 2.409 125.221 122.820 -0.012 0.000 1.908 410 A HA -0.083 4.234 4.320 -0.005 0.000 0.218 410 A C 1.097 178.669 177.584 -0.020 0.000 1.181 410 A CA 1.521 53.548 52.037 -0.015 0.000 0.627 410 A CB 0.039 19.026 19.000 -0.021 0.000 0.818 410 A HN 0.465 nan 8.150 nan 0.000 0.445 411 V N -1.903 117.993 119.914 -0.031 0.000 2.604 411 V HA 0.581 4.698 4.120 -0.005 0.000 0.305 411 V C -1.032 175.042 176.094 -0.034 0.000 1.043 411 V CA -1.006 61.273 62.300 -0.035 0.000 0.888 411 V CB 1.669 33.460 31.823 -0.054 0.000 0.995 411 V HN 0.256 nan 8.190 nan 0.000 0.429 412 D N 3.282 123.673 120.400 -0.015 0.000 2.325 412 D HA 0.303 4.940 4.640 -0.005 0.000 0.251 412 D C 0.845 177.120 176.300 -0.041 0.000 1.196 412 D CA -0.090 53.916 54.000 0.010 0.000 0.866 412 D CB 1.258 42.093 40.800 0.057 0.000 1.101 412 D HN 0.592 nan 8.370 nan 0.000 0.476 413 L N 2.981 124.119 121.223 -0.141 0.000 2.291 413 L HA -0.057 4.279 4.340 -0.005 0.000 0.214 413 L C 1.209 177.839 176.870 -0.401 0.000 1.120 413 L CA 0.492 55.147 54.840 -0.308 0.000 0.799 413 L CB -0.250 41.543 42.059 -0.442 0.000 0.925 413 L HN 0.483 nan 8.230 nan 0.000 0.446 414 F N 0.106 120.050 119.950 -0.010 0.000 2.797 414 F HA 0.236 4.760 4.527 -0.005 0.000 0.302 414 F C 1.656 177.452 175.800 -0.006 0.000 1.130 414 F CA 0.155 58.152 58.000 -0.006 0.000 1.387 414 F CB -0.601 38.402 39.000 0.005 0.000 1.107 414 F HN 0.038 nan 8.300 nan 0.000 0.577 415 A N 0.532 123.412 122.820 0.100 0.000 2.596 415 A HA 0.014 4.331 4.320 -0.005 0.000 0.300 415 A C 1.815 179.440 177.584 0.068 0.000 1.495 415 A CA 1.043 53.114 52.037 0.057 0.000 0.769 415 A CB -1.870 17.144 19.000 0.023 0.000 1.047 415 A HN 1.414 nan 8.150 nan 0.000 0.436 416 G N -1.829 107.022 108.800 0.085 0.000 2.199 416 G HA2 -0.287 3.670 3.960 -0.005 0.000 0.254 416 G HA3 -0.287 3.670 3.960 -0.005 0.000 0.254 416 G C 0.157 175.093 174.900 0.061 0.000 0.982 416 G CA 0.967 46.106 45.100 0.064 0.000 0.632 416 G HN 1.208 nan 8.290 nan 0.000 0.529 417 K N 1.704 122.155 120.400 0.085 0.000 2.118 417 K HA 0.508 4.825 4.320 -0.005 0.000 0.267 417 K C -2.318 174.288 176.600 0.010 0.000 0.991 417 K CA -1.738 54.582 56.287 0.054 0.000 0.916 417 K CB 1.347 33.890 32.500 0.072 0.000 1.041 417 K HN 0.085 nan 8.250 nan 0.000 0.455 418 P HA -0.025 nan 4.420 nan 0.000 0.268 418 P C 0.134 177.297 177.300 -0.228 0.000 1.205 418 P CA 0.069 63.102 63.100 -0.113 0.000 0.771 418 P CB 0.803 32.460 31.700 -0.071 0.000 0.858 419 Q N 1.211 120.743 119.800 -0.447 0.000 2.062 419 Q HA -0.293 4.044 4.340 -0.005 0.000 0.209 419 Q C 2.162 177.976 176.000 -0.310 0.000 0.996 419 Q CA 2.227 57.579 55.803 -0.752 0.000 0.859 419 Q CB -0.172 28.180 28.738 -0.644 0.000 0.920 419 Q HN 0.608 nan 8.270 nan 0.000 0.415 420 Q N 0.668 120.372 119.800 -0.159 0.000 2.112 420 Q HA -0.273 4.064 4.340 -0.005 0.000 0.206 420 Q C 1.851 177.848 176.000 -0.004 0.000 0.987 420 Q CA 1.979 57.754 55.803 -0.046 0.000 0.858 420 Q CB -0.159 28.556 28.738 -0.039 0.000 0.905 420 Q HN 0.416 nan 8.270 nan 0.000 0.420 421 E N -0.585 119.604 120.200 -0.019 0.000 2.106 421 E HA -0.153 4.194 4.350 -0.005 0.000 0.192 421 E C 1.896 178.531 176.600 0.058 0.000 0.984 421 E CA 1.301 57.713 56.400 0.019 0.000 0.806 421 E CB 0.153 29.858 29.700 0.009 0.000 0.750 421 E HN 0.353 nan 8.360 nan 0.000 0.458 422 V N 0.424 120.380 119.914 0.071 0.000 2.379 422 V HA -0.199 3.917 4.120 -0.005 0.000 0.245 422 V C 2.419 178.615 176.094 0.169 0.000 1.044 422 V CA 1.212 63.599 62.300 0.146 0.000 1.036 422 V CB -0.218 31.786 31.823 0.302 0.000 0.664 422 V HN 0.184 nan 8.190 nan 0.000 0.453 423 V N 0.115 120.153 119.914 0.206 0.000 2.255 423 V HA -0.284 3.832 4.120 -0.005 0.000 0.247 423 V C 2.360 178.657 176.094 0.338 0.000 1.051 423 V CA 2.197 64.719 62.300 0.371 0.000 1.018 423 V CB -0.601 31.436 31.823 0.357 0.000 0.641 423 V HN 0.436 nan 8.190 nan 0.000 0.445 424 L N 0.008 121.345 121.223 0.190 0.000 2.083 424 L HA -0.160 4.177 4.340 -0.005 0.000 0.209 424 L C 2.711 179.670 176.870 0.149 0.000 1.083 424 L CA 1.551 56.478 54.840 0.144 0.000 0.752 424 L CB -0.812 41.294 42.059 0.078 0.000 0.899 424 L HN 0.364 nan 8.230 nan 0.000 0.433 425 A N 0.007 122.905 122.820 0.130 0.000 1.902 425 A HA -0.146 4.170 4.320 -0.005 0.000 0.217 425 A C 2.529 180.190 177.584 0.128 0.000 1.181 425 A CA 1.690 53.792 52.037 0.109 0.000 0.623 425 A CB -0.661 18.388 19.000 0.081 0.000 0.818 425 A HN 0.395 nan 8.150 nan 0.000 0.443 426 A N -0.441 122.467 122.820 0.147 0.000 1.930 426 A HA 0.020 4.337 4.320 -0.005 0.000 0.217 426 A C 2.128 179.900 177.584 0.314 0.000 1.175 426 A CA 1.336 53.445 52.037 0.119 0.000 0.627 426 A CB -0.530 18.391 19.000 -0.132 0.000 0.815 426 A HN 0.459 nan 8.150 nan 0.000 0.443 427 L N -0.909 120.567 121.223 0.421 0.000 2.201 427 L HA -0.168 4.169 4.340 -0.005 0.000 0.212 427 L C 2.599 179.641 176.870 0.287 0.000 1.105 427 L CA 1.577 56.639 54.840 0.370 0.000 0.775 427 L CB -0.294 41.910 42.059 0.242 0.000 0.913 427 L HN 0.581 nan 8.230 nan 0.000 0.440 428 E N -0.002 120.336 120.200 0.230 0.000 2.072 428 E HA -0.210 4.137 4.350 -0.005 0.000 0.190 428 E C 1.552 178.290 176.600 0.230 0.000 0.982 428 E CA 1.082 57.613 56.400 0.218 0.000 0.803 428 E CB 0.230 30.020 29.700 0.150 0.000 0.755 428 E HN 0.405 nan 8.360 nan 0.000 0.453 429 D N -0.109 120.399 120.400 0.180 0.000 2.097 429 D HA -0.132 4.505 4.640 -0.005 0.000 0.195 429 D C 1.912 178.303 176.300 0.152 0.000 0.989 429 D CA 1.636 55.715 54.000 0.133 0.000 0.827 429 D CB -0.542 40.312 40.800 0.089 0.000 0.966 429 D HN 0.167 nan 8.370 nan 0.000 0.456 430 T N 0.435 115.120 114.554 0.218 0.000 2.622 430 T HA -0.188 4.159 4.350 -0.005 0.000 0.266 430 T C 1.687 176.537 174.700 0.250 0.000 1.047 430 T CA 1.059 63.301 62.100 0.236 0.000 1.159 430 T CB -0.511 68.549 68.868 0.321 0.000 0.863 430 T HN 0.361 nan 8.240 nan 0.000 0.422 431 W N 2.485 123.885 121.300 0.168 0.000 2.335 431 W HA -0.168 4.489 4.660 -0.005 0.000 0.311 431 W C 2.297 178.905 176.519 0.147 0.000 1.213 431 W CA 1.789 59.248 57.345 0.191 0.000 1.274 431 W CB -0.300 29.249 29.460 0.148 0.000 1.148 431 W HN 0.292 nan 8.180 nan 0.000 0.498 432 E N -0.077 120.190 120.200 0.110 0.000 2.058 432 E HA -0.216 4.131 4.350 -0.005 0.000 0.194 432 E C 1.928 178.453 176.600 -0.125 0.000 0.997 432 E CA 2.598 58.993 56.400 -0.009 0.000 0.801 432 E CB -0.576 29.177 29.700 0.089 0.000 0.746 432 E HN 0.138 nan 8.360 nan 0.000 0.450 433 T N 1.786 116.289 114.554 -0.085 0.000 2.708 433 T HA -0.087 4.260 4.350 -0.005 0.000 0.266 433 T C 2.071 176.631 174.700 -0.234 0.000 1.037 433 T CA 1.350 63.375 62.100 -0.125 0.000 1.146 433 T CB -0.189 68.644 68.868 -0.058 0.000 0.865 433 T HN 0.149 nan 8.240 nan 0.000 0.435 434 L N 1.353 122.424 121.223 -0.252 0.000 2.109 434 L HA -0.049 4.288 4.340 -0.005 0.000 0.207 434 L C 2.953 179.417 176.870 -0.676 0.000 1.086 434 L CA 1.294 55.873 54.840 -0.434 0.000 0.760 434 L CB -0.675 41.180 42.059 -0.340 0.000 0.910 434 L HN 0.383 nan 8.230 nan 0.000 0.437 435 S N -0.565 114.753 115.700 -0.636 0.000 2.399 435 S HA -0.207 4.260 4.470 -0.005 0.000 0.231 435 S C 2.067 176.437 174.600 -0.383 0.000 1.022 435 S CA 0.807 58.647 58.200 -0.602 0.000 0.983 435 S CB -0.268 62.271 63.200 -1.102 0.000 0.803 435 S HN 0.253 nan 8.310 nan 0.000 0.480 436 K N 1.321 121.506 120.400 -0.359 0.000 2.057 436 K HA -0.042 4.275 4.320 -0.005 0.000 0.207 436 K C 2.512 178.918 176.600 -0.323 0.000 1.049 436 K CA 1.218 57.345 56.287 -0.267 0.000 0.931 436 K CB -0.252 32.115 32.500 -0.222 0.000 0.714 436 K HN 0.482 nan 8.250 nan 0.000 0.440 437 R N -0.976 119.228 120.500 -0.493 0.000 2.090 437 R HA -0.058 4.278 4.340 -0.005 0.000 0.219 437 R C 1.488 177.319 176.300 -0.782 0.000 1.100 437 R CA 0.999 56.689 56.100 -0.684 0.000 0.991 437 R CB 0.126 29.856 30.300 -0.951 0.000 0.893 437 R HN 0.145 nan 8.270 nan 0.000 0.443 438 Y N -0.875 119.123 120.300 -0.504 0.000 2.458 438 Y HA 0.385 4.932 4.550 -0.005 0.000 0.254 438 Y C 0.967 176.750 175.900 -0.196 0.000 1.120 438 Y CA 0.389 58.182 58.100 -0.511 0.000 1.282 438 Y CB 0.942 38.679 38.460 -1.204 0.000 1.109 438 Y HN 0.318 nan 8.280 nan 0.000 0.526 439 G N 0.517 109.305 108.800 -0.020 0.000 2.566 439 G HA2 -0.247 3.710 3.960 -0.005 0.000 0.599 439 G HA3 -0.247 3.710 3.960 -0.005 0.000 0.599 439 G C 0.088 175.179 174.900 0.318 0.000 1.292 439 G CA -0.193 44.990 45.100 0.138 0.000 0.922 439 G HN 0.126 nan 8.290 nan 0.000 0.514 440 N N 0.167 119.042 118.700 0.292 0.000 2.424 440 N HA -0.023 4.714 4.740 -0.005 0.000 0.178 440 N C 0.948 176.669 175.510 0.352 0.000 1.060 440 N CA 0.575 53.855 53.050 0.383 0.000 0.901 440 N CB 0.093 38.777 38.487 0.329 0.000 0.979 440 N HN 0.607 nan 8.380 nan 0.000 0.451 441 N N 1.483 120.332 118.700 0.248 0.000 2.555 441 N HA 0.067 4.804 4.740 -0.005 0.000 0.244 441 N C 0.982 176.415 175.510 -0.127 0.000 1.114 441 N CA -0.284 52.817 53.050 0.084 0.000 0.963 441 N CB 0.665 39.207 38.487 0.092 0.000 1.276 441 N HN -0.246 nan 8.380 nan 0.000 0.510 442 V N 2.289 121.935 119.914 -0.448 0.000 2.453 442 V HA -0.236 3.881 4.120 -0.005 0.000 0.252 442 V C 2.120 177.827 176.094 -0.647 0.000 1.068 442 V CA 1.517 63.136 62.300 -1.136 0.000 1.070 442 V CB -0.435 30.883 31.823 -0.842 0.000 0.664 442 V HN 0.627 nan 8.190 nan 0.000 0.461 443 S N 0.753 116.274 115.700 -0.297 0.000 2.442 443 S HA -0.156 4.310 4.470 -0.005 0.000 0.236 443 S C 1.423 175.987 174.600 -0.061 0.000 1.007 443 S CA 1.549 59.660 58.200 -0.149 0.000 0.965 443 S CB -0.591 62.553 63.200 -0.094 0.000 0.773 443 S HN 0.990 nan 8.310 nan 0.000 0.504 444 N N -1.143 117.560 118.700 0.004 0.000 2.275 444 N HA 0.047 4.784 4.740 -0.005 0.000 0.236 444 N C -0.916 174.719 175.510 0.209 0.000 1.154 444 N CA -0.502 52.603 53.050 0.092 0.000 0.866 444 N CB 0.118 38.659 38.487 0.090 0.000 1.093 444 N HN 0.143 nan 8.380 nan 0.000 0.515 445 W N 2.350 123.593 121.300 -0.096 0.000 2.368 445 W HA 0.273 4.930 4.660 -0.005 0.000 0.316 445 W C 0.215 176.581 176.519 -0.255 0.000 1.375 445 W CA -0.822 56.381 57.345 -0.237 0.000 1.261 445 W CB 0.498 29.754 29.460 -0.339 0.000 1.298 445 W HN -0.057 nan 8.180 nan 0.000 0.539 446 K N 3.060 123.411 120.400 -0.083 0.000 2.478 446 K HA 0.200 4.517 4.320 -0.005 0.000 0.236 446 K C 0.231 176.743 176.600 -0.148 0.000 1.021 446 K CA -0.323 55.930 56.287 -0.057 0.000 1.010 446 K CB 0.780 33.289 32.500 0.016 0.000 1.331 446 K HN 0.373 nan 8.250 nan 0.000 0.470 447 T N -0.192 114.262 114.554 -0.167 0.000 2.909 447 T HA 0.349 4.696 4.350 -0.005 0.000 0.289 447 T C -2.285 172.387 174.700 -0.046 0.000 1.005 447 T CA -2.073 59.941 62.100 -0.143 0.000 1.084 447 T CB 1.011 69.812 68.868 -0.111 0.000 0.975 447 T HN 0.177 nan 8.240 nan 0.000 0.509 448 P HA 0.348 nan 4.420 nan 0.000 0.276 448 P C -0.503 176.506 177.300 -0.486 0.000 1.235 448 P CA -0.365 62.620 63.100 -0.192 0.000 0.772 448 P CB 0.393 32.030 31.700 -0.105 0.000 0.871 449 A N 4.865 127.190 122.820 -0.825 0.000 2.322 449 A HA 0.510 4.827 4.320 -0.005 0.000 0.269 449 A C 0.467 177.486 177.584 -0.942 0.000 1.094 449 A CA -0.602 50.406 52.037 -1.715 0.000 0.807 449 A CB 0.020 18.237 19.000 -1.306 0.000 1.047 449 A HN 0.531 nan 8.150 nan 0.000 0.487 450 M N 1.222 120.347 119.600 -0.792 0.000 2.274 450 M HA 0.485 4.962 4.480 -0.005 0.000 0.344 450 M C 0.440 176.697 176.300 -0.072 0.000 1.161 450 M CA 0.116 55.280 55.300 -0.226 0.000 1.126 450 M CB 1.442 34.005 32.600 -0.061 0.000 1.522 450 M HN 0.818 nan 8.290 nan 0.000 0.461 451 A N 2.073 124.879 122.820 -0.023 0.000 2.309 451 A HA 0.883 5.200 4.320 -0.005 0.000 0.317 451 A C -1.594 176.033 177.584 0.072 0.000 1.134 451 A CA -0.679 51.375 52.037 0.027 0.000 0.866 451 A CB 1.261 20.264 19.000 0.005 0.000 1.329 451 A HN 0.647 nan 8.150 nan 0.000 0.477 452 L N 0.451 121.671 121.223 -0.006 0.000 2.333 452 L HA 0.691 5.028 4.340 -0.005 0.000 0.280 452 L C -0.535 176.250 176.870 -0.143 0.000 1.004 452 L CA 0.277 54.998 54.840 -0.199 0.000 0.820 452 L CB 1.569 43.345 42.059 -0.472 0.000 1.247 452 L HN 0.674 nan 8.230 nan 0.000 0.416 453 T N 5.355 119.790 114.554 -0.198 0.000 2.812 453 T HA 0.466 4.813 4.350 -0.005 0.000 0.282 453 T C -0.596 173.968 174.700 -0.227 0.000 0.990 453 T CA -0.018 61.979 62.100 -0.172 0.000 0.960 453 T CB 0.507 69.350 68.868 -0.040 0.000 0.948 453 T HN 0.187 nan 8.240 nan 0.000 0.438 454 F N 3.326 123.174 119.950 -0.170 0.000 2.406 454 F HA 0.373 4.897 4.527 -0.005 0.000 0.358 454 F C 1.219 176.970 175.800 -0.082 0.000 1.161 454 F CA -0.933 57.012 58.000 -0.092 0.000 1.185 454 F CB 0.229 39.174 39.000 -0.092 0.000 1.421 454 F HN 0.209 nan 8.300 nan 0.000 0.576 455 R N 1.284 121.829 120.500 0.075 0.000 2.543 455 R HA 0.376 4.713 4.340 -0.005 0.000 0.277 455 R C 1.110 177.557 176.300 0.245 0.000 1.074 455 R CA 0.067 56.249 56.100 0.138 0.000 1.076 455 R CB 0.793 31.185 30.300 0.153 0.000 0.993 455 R HN 0.725 nan 8.270 nan 0.000 0.459 456 A N 2.836 125.771 122.820 0.191 0.000 2.067 456 A HA -0.023 4.294 4.320 -0.005 0.000 0.217 456 A C 0.219 177.917 177.584 0.190 0.000 1.156 456 A CA 0.698 52.838 52.037 0.172 0.000 0.683 456 A CB -0.107 18.969 19.000 0.126 0.000 0.808 456 A HN 0.594 nan 8.150 nan 0.000 0.455 457 N N 1.266 120.101 118.700 0.226 0.000 2.456 457 N HA 0.311 5.047 4.740 -0.005 0.000 0.288 457 N C -0.218 175.463 175.510 0.286 0.000 1.059 457 N CA -0.526 52.651 53.050 0.211 0.000 0.946 457 N CB 0.822 39.421 38.487 0.187 0.000 1.150 457 N HN 0.559 nan 8.380 nan 0.000 0.479 458 N N 0.637 119.430 118.700 0.154 0.000 2.294 458 N HA -0.002 4.735 4.740 -0.005 0.000 0.248 458 N C 0.992 176.524 175.510 0.036 0.000 1.300 458 N CA -0.413 52.626 53.050 -0.018 0.000 0.925 458 N CB -0.011 38.475 38.487 -0.003 0.000 1.188 458 N HN 0.548 nan 8.380 nan 0.000 0.512 459 F N -1.923 117.930 119.950 -0.163 0.000 2.250 459 F HA 0.034 4.558 4.527 -0.005 0.000 0.301 459 F C 1.205 177.006 175.800 0.002 0.000 1.077 459 F CA 0.608 58.603 58.000 -0.008 0.000 1.348 459 F CB -0.760 38.192 39.000 -0.080 0.000 1.040 459 F HN 0.265 nan 8.300 nan 0.000 0.509 460 F N 1.277 121.001 119.950 -0.376 0.000 2.558 460 F HA 0.309 4.833 4.527 -0.005 0.000 0.298 460 F C 2.155 177.933 175.800 -0.037 0.000 1.119 460 F CA 0.750 58.611 58.000 -0.231 0.000 1.451 460 F CB -0.515 38.261 39.000 -0.373 0.000 1.091 460 F HN 0.240 nan 8.300 nan 0.000 0.563 461 G N 0.333 109.243 108.800 0.184 0.000 2.131 461 G HA2 -0.211 3.746 3.960 -0.005 0.000 0.223 461 G HA3 -0.211 3.746 3.960 -0.005 0.000 0.223 461 G C -0.234 174.740 174.900 0.122 0.000 0.990 461 G CA -0.057 45.139 45.100 0.161 0.000 0.671 461 G HN 0.149 nan 8.290 nan 0.000 0.521 462 V N 1.570 121.549 119.914 0.109 0.000 2.427 462 V HA 0.507 4.624 4.120 -0.005 0.000 0.286 462 V C -1.712 174.425 176.094 0.071 0.000 1.034 462 V CA -1.954 60.381 62.300 0.057 0.000 0.893 462 V CB 1.701 33.516 31.823 -0.013 0.000 0.982 462 V HN 0.109 nan 8.190 nan 0.000 0.452 463 P HA 0.075 nan 4.420 nan 0.000 0.264 463 P C -0.156 177.181 177.300 0.062 0.000 1.193 463 P CA 0.164 63.307 63.100 0.072 0.000 0.763 463 P CB 0.207 31.942 31.700 0.060 0.000 0.810 464 Q N 2.117 121.965 119.800 0.079 0.000 2.093 464 Q HA 0.625 4.962 4.340 -0.005 0.000 0.217 464 Q C -0.284 175.764 176.000 0.079 0.000 0.785 464 Q CA -0.558 55.287 55.803 0.070 0.000 1.038 464 Q CB 0.794 29.573 28.738 0.069 0.000 1.190 464 Q HN 0.357 nan 8.270 nan 0.000 0.468 465 A N 0.319 123.191 122.820 0.086 0.000 2.515 465 A HA 0.786 5.102 4.320 -0.005 0.000 0.292 465 A C -1.478 176.156 177.584 0.083 0.000 1.065 465 A CA -0.484 51.608 52.037 0.091 0.000 0.641 465 A CB 0.306 19.371 19.000 0.109 0.000 1.306 465 A HN 0.401 nan 8.150 nan 0.000 0.441 466 A N -0.024 122.843 122.820 0.079 0.000 2.351 466 A HA 0.626 4.942 4.320 -0.005 0.000 0.257 466 A C 1.459 179.090 177.584 0.078 0.000 1.087 466 A CA 0.521 52.597 52.037 0.066 0.000 0.798 466 A CB 0.044 19.074 19.000 0.050 0.000 1.033 466 A HN 2.390 nan 8.150 nan 0.000 0.488 467 A N 1.037 123.900 122.820 0.073 0.000 1.948 467 A HA -0.187 4.130 4.320 -0.005 0.000 0.220 467 A C 1.596 179.232 177.584 0.086 0.000 1.177 467 A CA 2.051 54.137 52.037 0.081 0.000 0.636 467 A CB -0.741 18.302 19.000 0.073 0.000 0.815 467 A HN 0.916 nan 8.150 nan 0.000 0.449 468 E N 0.105 120.351 120.200 0.077 0.000 2.333 468 E HA -0.171 4.176 4.350 -0.005 0.000 0.198 468 E C 1.517 178.171 176.600 0.090 0.000 1.007 468 E CA 1.106 57.552 56.400 0.077 0.000 0.845 468 E CB -0.188 29.546 29.700 0.056 0.000 0.766 468 E HN 0.751 nan 8.360 nan 0.000 0.507 469 E N 0.859 121.120 120.200 0.101 0.000 2.427 469 E HA -0.010 4.337 4.350 -0.005 0.000 0.196 469 E C 0.110 176.760 176.600 0.083 0.000 1.028 469 E CA 0.242 56.717 56.400 0.124 0.000 0.864 469 E CB 0.086 29.876 29.700 0.150 0.000 0.813 469 E HN 0.094 nan 8.360 nan 0.000 0.514 470 T N 2.430 117.028 114.554 0.073 0.000 2.908 470 T HA 0.052 4.399 4.350 -0.005 0.000 0.301 470 T C 0.295 174.974 174.700 -0.035 0.000 1.019 470 T CA 0.300 62.416 62.100 0.027 0.000 1.152 470 T CB 0.477 69.365 68.868 0.034 0.000 0.966 470 T HN -0.047 nan 8.240 nan 0.000 0.540 471 R N 2.009 122.455 120.500 -0.091 0.000 2.711 471 R HA 0.425 4.762 4.340 -0.005 0.000 0.284 471 R C -0.534 175.613 176.300 -0.256 0.000 0.968 471 R CA -0.725 55.324 56.100 -0.086 0.000 0.924 471 R CB 1.385 31.626 30.300 -0.099 0.000 1.162 471 R HN 0.681 nan 8.270 nan 0.000 0.465 472 H N 1.324 120.490 119.070 0.161 0.000 2.529 472 H HA 0.261 4.814 4.556 -0.005 0.000 0.348 472 H C -0.628 174.772 175.328 0.121 0.000 1.079 472 H CA -0.472 55.650 56.048 0.124 0.000 1.198 472 H CB 2.750 32.550 29.762 0.063 0.000 1.521 472 H HN 0.380 nan 8.280 nan 0.000 0.514 473 Q N 1.569 121.488 119.800 0.198 0.000 2.337 473 Q HA 0.542 4.879 4.340 -0.005 0.000 0.266 473 Q C -0.007 176.039 176.000 0.077 0.000 1.023 473 Q CA -0.688 55.194 55.803 0.132 0.000 0.829 473 Q CB 1.916 30.736 28.738 0.137 0.000 1.306 473 Q HN 0.772 nan 8.270 nan 0.000 0.449 474 A N 3.720 126.575 122.820 0.059 0.000 1.877 474 A HA -0.117 4.200 4.320 -0.005 0.000 0.216 474 A C 0.729 178.326 177.584 0.021 0.000 1.186 474 A CA 1.248 53.303 52.037 0.030 0.000 0.620 474 A CB -0.148 18.868 19.000 0.026 0.000 0.822 474 A HN 0.785 nan 8.150 nan 0.000 0.443 475 E N -0.650 119.571 120.200 0.035 0.000 2.146 475 E HA 0.327 4.674 4.350 -0.005 0.000 0.282 475 E C -1.334 175.288 176.600 0.036 0.000 0.989 475 E CA -0.842 55.602 56.400 0.073 0.000 0.799 475 E CB 0.453 30.217 29.700 0.106 0.000 1.088 475 E HN 0.382 nan 8.360 nan 0.000 0.397 476 Y N 3.921 124.221 120.300 0.000 0.000 2.511 476 Y HA 0.036 4.583 4.550 -0.005 0.000 0.332 476 Y C -0.586 175.332 175.900 0.030 0.000 1.177 476 Y CA 0.499 58.564 58.100 -0.057 0.000 1.422 476 Y CB 0.635 39.105 38.460 0.017 0.000 1.271 476 Y HN 0.491 nan 8.280 nan 0.000 0.550 477 Q N 4.846 124.151 119.800 -0.824 0.000 2.292 477 Q HA 0.172 4.509 4.340 -0.005 0.000 0.270 477 Q C -1.106 174.548 176.000 -0.576 0.000 1.024 477 Q CA -0.932 54.620 55.803 -0.419 0.000 0.768 477 Q CB 1.259 29.847 28.738 -0.251 0.000 1.250 477 Q HN 0.605 nan 8.270 nan 0.000 0.447 478 N N 3.841 122.477 118.700 -0.107 0.000 2.895 478 N HA 0.057 4.794 4.740 -0.005 0.000 0.277 478 N C -1.138 174.517 175.510 0.240 0.000 1.185 478 N CA 0.085 53.268 53.050 0.221 0.000 1.106 478 N CB 0.092 38.869 38.487 0.484 0.000 1.422 478 N HN 0.585 nan 8.380 nan 0.000 0.521 479 R N -0.435 120.192 120.500 0.211 0.000 2.810 479 R HA 0.673 5.010 4.340 -0.005 0.000 0.266 479 R C 0.015 176.394 176.300 0.132 0.000 1.061 479 R CA -1.109 55.058 56.100 0.112 0.000 0.943 479 R CB -0.079 30.253 30.300 0.055 0.000 1.237 479 R HN 0.102 nan 8.270 nan 0.000 0.459 480 G N -0.175 108.607 108.800 -0.029 0.000 2.554 480 G HA2 0.146 4.103 3.960 -0.005 0.000 0.238 480 G HA3 0.146 4.103 3.960 -0.005 0.000 0.238 480 G C 0.423 175.351 174.900 0.047 0.000 1.259 480 G CA -0.146 44.891 45.100 -0.105 0.000 0.843 480 G HN 0.586 nan 8.290 nan 0.000 0.582 481 T N 0.552 114.995 114.554 -0.185 0.000 2.759 481 T HA -0.046 4.301 4.350 -0.005 0.000 0.269 481 T C 0.815 175.532 174.700 0.028 0.000 1.042 481 T CA 2.056 64.009 62.100 -0.246 0.000 1.140 481 T CB -0.149 68.577 68.868 -0.236 0.000 0.864 481 T HN 0.828 nan 8.240 nan 0.000 0.455 482 E N 0.477 120.699 120.200 0.036 0.000 2.393 482 E HA 0.574 4.921 4.350 -0.005 0.000 0.273 482 E C -1.637 174.939 176.600 -0.040 0.000 0.918 482 E CA -1.058 55.380 56.400 0.064 0.000 0.773 482 E CB 0.853 30.558 29.700 0.008 0.000 1.275 482 E HN 0.035 nan 8.360 nan 0.000 0.451 483 N N 0.927 119.636 118.700 0.015 0.000 2.295 483 N HA 0.410 5.147 4.740 -0.005 0.000 0.293 483 N C -1.896 173.672 175.510 0.097 0.000 1.040 483 N CA -0.801 52.198 53.050 -0.085 0.000 0.840 483 N CB 1.532 39.864 38.487 -0.259 0.000 1.468 483 N HN 0.648 nan 8.380 nan 0.000 0.478 484 D N 1.377 121.777 120.400 0.000 0.000 2.738 484 D HA 0.393 5.030 4.640 -0.005 0.000 0.237 484 D C -1.097 175.275 176.300 0.121 0.000 1.123 484 D CA -0.552 53.511 54.000 0.106 0.000 0.856 484 D CB 2.137 42.946 40.800 0.015 0.000 1.552 484 D HN 0.354 nan 8.370 nan 0.000 0.480 485 M N 2.150 121.891 119.600 0.235 0.000 2.327 485 M HA 0.474 4.951 4.480 -0.005 0.000 0.298 485 M C -2.166 174.203 176.300 0.115 0.000 1.065 485 M CA -0.695 54.728 55.300 0.205 0.000 0.916 485 M CB 1.754 34.575 32.600 0.368 0.000 1.630 485 M HN 0.401 nan 8.290 nan 0.000 0.442 486 I N 5.270 125.813 120.570 -0.045 0.000 2.418 486 I HA 0.456 4.623 4.170 -0.005 0.000 0.287 486 I C -0.959 175.014 176.117 -0.240 0.000 1.008 486 I CA -0.575 60.555 61.300 -0.283 0.000 1.104 486 I CB 1.986 39.705 38.000 -0.468 0.000 1.264 486 I HN 0.354 nan 8.210 nan 0.000 0.438 487 V N 6.633 126.381 119.914 -0.276 0.000 2.350 487 V HA 0.417 4.534 4.120 -0.005 0.000 0.285 487 V C -0.537 175.382 176.094 -0.293 0.000 1.014 487 V CA -0.548 61.668 62.300 -0.139 0.000 0.831 487 V CB 0.812 32.676 31.823 0.068 0.000 1.000 487 V HN 0.356 nan 8.190 nan 0.000 0.433 488 F N 2.330 122.242 119.950 -0.063 0.000 2.408 488 F HA 0.439 4.962 4.527 -0.006 0.000 0.344 488 F C 1.268 177.053 175.800 -0.026 0.000 1.112 488 F CA -0.297 57.664 58.000 -0.065 0.000 1.096 488 F CB 1.715 40.677 39.000 -0.064 0.000 1.129 488 F HN 0.617 nan 8.300 nan 0.000 0.486 489 S N 2.360 118.178 115.700 0.196 0.000 3.608 489 S HA -0.127 4.340 4.470 -0.005 0.000 0.382 489 S C -2.509 172.136 174.600 0.075 0.000 0.945 489 S CA -0.587 57.682 58.200 0.116 0.000 1.256 489 S CB -1.965 61.298 63.200 0.105 0.000 0.913 489 S HN 0.362 nan 8.310 nan 0.000 0.518 490 P HA 0.096 nan 4.420 nan 0.000 0.267 490 P C 1.257 178.583 177.300 0.043 0.000 1.200 490 P CA 0.198 63.327 63.100 0.047 0.000 0.772 490 P CB 0.462 32.187 31.700 0.041 0.000 0.855 491 T N -3.079 111.498 114.554 0.039 0.000 3.065 491 T HA -0.042 4.305 4.350 -0.005 0.000 0.252 491 T C 1.368 176.086 174.700 0.030 0.000 1.099 491 T CA 1.047 63.167 62.100 0.033 0.000 1.063 491 T CB -1.126 67.758 68.868 0.027 0.000 0.948 491 T HN 0.463 nan 8.240 nan 0.000 0.506 492 T N -1.052 113.522 114.554 0.034 0.000 3.055 492 T HA 0.240 4.587 4.350 -0.005 0.000 0.265 492 T C 0.892 175.615 174.700 0.038 0.000 1.111 492 T CA 0.346 62.468 62.100 0.036 0.000 1.118 492 T CB -0.085 68.808 68.868 0.042 0.000 0.909 492 T HN 0.391 nan 8.240 nan 0.000 0.501 493 S N 0.527 116.249 115.700 0.037 0.000 2.697 493 S HA 0.452 4.919 4.470 -0.005 0.000 0.289 493 S C -0.442 174.176 174.600 0.030 0.000 1.149 493 S CA -0.188 58.032 58.200 0.034 0.000 0.850 493 S CB 1.772 64.992 63.200 0.032 0.000 1.151 493 S HN 0.329 nan 8.310 nan 0.000 0.491 494 D N 0.507 120.925 120.400 0.029 0.000 2.346 494 D HA 0.093 4.730 4.640 -0.005 0.000 0.206 494 D C 0.319 176.637 176.300 0.030 0.000 1.001 494 D CA 0.185 54.202 54.000 0.028 0.000 0.871 494 D CB -0.100 40.714 40.800 0.024 0.000 0.943 494 D HN 0.303 nan 8.370 nan 0.000 0.518 495 R N 1.406 121.922 120.500 0.027 0.000 2.340 495 R HA 0.235 4.572 4.340 -0.005 0.000 0.300 495 R C -1.536 174.777 176.300 0.022 0.000 1.069 495 R CA -1.293 54.820 56.100 0.022 0.000 0.984 495 R CB 1.115 31.421 30.300 0.009 0.000 1.003 495 R HN 0.057 nan 8.270 nan 0.000 0.459 496 P HA -0.033 nan 4.420 nan 0.000 0.225 496 P C -0.189 177.151 177.300 0.067 0.000 1.156 496 P CA 0.816 63.962 63.100 0.077 0.000 0.787 496 P CB 0.499 32.265 31.700 0.110 0.000 0.802 497 V N 0.071 119.948 119.914 -0.060 0.000 2.888 497 V HA 0.419 4.536 4.120 -0.005 0.000 0.309 497 V C -0.408 175.481 176.094 -0.342 0.000 1.114 497 V CA -0.762 61.346 62.300 -0.320 0.000 0.940 497 V CB 2.653 34.179 31.823 -0.495 0.000 1.021 497 V HN -0.169 nan 8.190 nan 0.000 0.426 498 L N 3.024 123.943 121.223 -0.505 0.000 2.410 498 L HA 0.975 5.312 4.340 -0.005 0.000 0.270 498 L C -0.263 176.092 176.870 -0.859 0.000 0.983 498 L CA -0.613 53.834 54.840 -0.655 0.000 0.822 498 L CB 2.162 43.906 42.059 -0.525 0.000 1.285 498 L HN 0.861 nan 8.230 nan 0.000 0.409 499 A N 2.813 125.006 122.820 -1.044 0.000 2.515 499 A HA 0.874 5.191 4.320 -0.005 0.000 0.298 499 A C -1.975 175.080 177.584 -0.882 0.000 1.059 499 A CA -0.481 51.120 52.037 -0.727 0.000 0.698 499 A CB 1.663 20.401 19.000 -0.437 0.000 1.289 499 A HN 0.679 nan 8.150 nan 0.000 0.404 500 W N 0.979 122.110 121.300 -0.282 0.000 3.031 500 W HA 0.554 5.212 4.660 -0.004 0.000 0.337 500 W C -1.049 175.367 176.519 -0.171 0.000 1.187 500 W CA -0.229 56.935 57.345 -0.302 0.000 1.166 500 W CB 2.384 31.593 29.460 -0.418 0.000 1.437 500 W HN 1.015 nan 8.180 nan 0.000 0.551 501 D N -0.897 119.559 120.400 0.093 0.000 2.768 501 D HA 0.532 5.169 4.640 -0.005 0.000 0.327 501 D C -1.935 174.434 176.300 0.115 0.000 1.302 501 D CA -0.599 53.469 54.000 0.113 0.000 0.897 501 D CB 2.025 42.849 40.800 0.041 0.000 1.420 501 D HN 0.148 nan 8.370 nan 0.000 0.494 502 V N -0.152 119.846 119.914 0.140 0.000 2.737 502 V HA 0.478 4.595 4.120 -0.005 0.000 0.298 502 V C -1.820 174.349 176.094 0.124 0.000 1.163 502 V CA -0.439 61.954 62.300 0.155 0.000 0.925 502 V CB 1.603 33.586 31.823 0.267 0.000 1.037 502 V HN 0.588 nan 8.190 nan 0.000 0.433 503 V N 7.155 127.100 119.914 0.053 0.000 2.327 503 V HA 0.800 4.917 4.120 -0.005 0.000 0.272 503 V C 0.493 176.567 176.094 -0.034 0.000 1.019 503 V CA 0.148 62.453 62.300 0.008 0.000 0.814 503 V CB 1.234 33.036 31.823 -0.035 0.000 1.040 503 V HN 1.114 nan 8.190 nan 0.000 0.440 504 A N 6.070 128.852 122.820 -0.064 0.000 2.312 504 A HA 0.859 5.176 4.320 -0.005 0.000 0.328 504 A C -1.705 175.735 177.584 -0.240 0.000 1.158 504 A CA -1.637 50.283 52.037 -0.195 0.000 0.821 504 A CB 1.265 20.094 19.000 -0.286 0.000 1.170 504 A HN 0.554 nan 8.150 nan 0.000 0.490 505 P HA 0.095 nan 4.420 nan 0.000 0.217 505 P C 0.742 177.894 177.300 -0.247 0.000 1.150 505 P CA 1.732 64.566 63.100 -0.444 0.000 0.832 505 P CB 0.238 31.615 31.700 -0.537 0.000 0.787 506 G N -2.115 106.573 108.800 -0.187 0.000 2.548 506 G HA2 0.234 4.191 3.960 -0.005 0.000 0.301 506 G HA3 0.234 4.191 3.960 -0.005 0.000 0.301 506 G C -0.262 174.597 174.900 -0.068 0.000 1.349 506 G CA -0.162 44.886 45.100 -0.087 0.000 0.792 506 G HN -0.124 nan 8.290 nan 0.000 0.481 507 Q N -0.042 119.734 119.800 -0.040 0.000 2.079 507 Q HA 0.086 4.423 4.340 -0.005 0.000 0.200 507 Q C 1.363 177.367 176.000 0.006 0.000 0.974 507 Q CA 2.031 57.779 55.803 -0.091 0.000 0.840 507 Q CB -0.150 28.494 28.738 -0.157 0.000 0.898 507 Q HN 0.596 nan 8.270 nan 0.000 0.430 508 S N -1.756 114.006 115.700 0.104 0.000 2.509 508 S HA 0.632 5.099 4.470 -0.005 0.000 0.297 508 S C 0.388 175.112 174.600 0.205 0.000 1.118 508 S CA -0.354 57.963 58.200 0.196 0.000 1.074 508 S CB 1.472 64.834 63.200 0.269 0.000 1.038 508 S HN 0.392 nan 8.310 nan 0.000 0.498 509 G N 2.789 111.738 108.800 0.248 0.000 3.453 509 G HA2 0.202 4.159 3.960 -0.005 0.000 0.263 509 G HA3 0.202 4.159 3.960 -0.005 0.000 0.263 509 G C -0.172 174.966 174.900 0.396 0.000 1.060 509 G CA -0.343 44.922 45.100 0.274 0.000 0.793 509 G HN 0.606 nan 8.290 nan 0.000 0.532 510 F N 1.814 121.896 119.950 0.220 0.000 2.495 510 F HA 0.547 5.072 4.527 -0.004 0.000 0.365 510 F C -0.096 175.732 175.800 0.046 0.000 1.090 510 F CA -1.222 56.853 58.000 0.124 0.000 1.235 510 F CB 0.544 39.596 39.000 0.087 0.000 1.119 510 F HN -0.129 nan 8.300 nan 0.000 0.562 511 I N 6.634 126.686 120.570 -0.863 0.000 2.439 511 I HA 0.397 4.564 4.170 -0.005 0.000 0.283 511 I C 0.059 175.476 176.117 -1.167 0.000 1.023 511 I CA -0.847 59.943 61.300 -0.849 0.000 1.100 511 I CB 1.290 39.018 38.000 -0.453 0.000 1.238 511 I HN 0.769 nan 8.210 nan 0.000 0.445 512 A N 7.761 129.966 122.820 -1.025 0.000 2.409 512 A HA 0.343 4.660 4.320 -0.005 0.000 0.246 512 A C -1.566 175.865 177.584 -0.255 0.000 1.099 512 A CA -0.716 51.011 52.037 -0.516 0.000 0.789 512 A CB -0.348 18.573 19.000 -0.131 0.000 1.053 512 A HN 0.593 nan 8.150 nan 0.000 0.503 513 P HA -0.145 nan 4.420 nan 0.000 0.218 513 P C 0.590 177.856 177.300 -0.058 0.000 1.148 513 P CA 1.599 64.671 63.100 -0.046 0.000 0.822 513 P CB -0.028 31.677 31.700 0.010 0.000 0.784 514 D N -1.541 118.823 120.400 -0.060 0.000 2.363 514 D HA 0.032 4.669 4.640 -0.005 0.000 0.220 514 D C 1.356 177.606 176.300 -0.082 0.000 0.994 514 D CA 0.934 54.901 54.000 -0.056 0.000 0.890 514 D CB -0.857 39.920 40.800 -0.038 0.000 0.906 514 D HN 0.246 nan 8.370 nan 0.000 0.530 515 G N -0.645 108.079 108.800 -0.126 0.000 2.138 515 G HA2 -0.202 3.755 3.960 -0.005 0.000 0.193 515 G HA3 -0.202 3.755 3.960 -0.005 0.000 0.193 515 G C 0.060 174.848 174.900 -0.186 0.000 0.998 515 G CA 0.088 45.097 45.100 -0.151 0.000 0.668 515 G HN 0.385 nan 8.290 nan 0.000 0.516 516 T N 1.487 115.925 114.554 -0.193 0.000 2.727 516 T HA 0.497 4.844 4.350 -0.005 0.000 0.298 516 T C 0.668 175.197 174.700 -0.286 0.000 0.942 516 T CA -0.257 61.731 62.100 -0.186 0.000 0.997 516 T CB 2.052 70.858 68.868 -0.104 0.000 0.917 516 T HN 0.319 nan 8.240 nan 0.000 0.487 517 V N 4.202 123.929 119.914 -0.311 0.000 2.637 517 V HA 0.064 4.181 4.120 -0.005 0.000 0.296 517 V C 0.860 176.833 176.094 -0.203 0.000 1.046 517 V CA -0.439 61.604 62.300 -0.428 0.000 1.066 517 V CB 1.061 32.540 31.823 -0.573 0.000 0.968 517 V HN 0.870 nan 8.190 nan 0.000 0.483 518 D N 3.145 123.488 120.400 -0.094 0.000 2.390 518 D HA -0.017 4.620 4.640 -0.005 0.000 0.236 518 D C 1.344 177.666 176.300 0.037 0.000 1.189 518 D CA 0.302 54.356 54.000 0.091 0.000 0.887 518 D CB 0.582 41.539 40.800 0.261 0.000 1.198 518 D HN 0.646 nan 8.370 nan 0.000 0.444 519 K N 1.361 121.735 120.400 -0.043 0.000 2.209 519 K HA -0.187 4.129 4.320 -0.005 0.000 0.204 519 K C 0.472 176.902 176.600 -0.284 0.000 1.048 519 K CA 1.290 57.456 56.287 -0.202 0.000 0.940 519 K CB -0.097 32.210 32.500 -0.322 0.000 0.729 519 K HN 0.596 nan 8.250 nan 0.000 0.451 520 H N -1.141 117.998 119.070 0.114 0.000 2.488 520 H HA 0.067 4.619 4.556 -0.005 0.000 0.294 520 H C 0.276 175.676 175.328 0.120 0.000 1.088 520 H CA -0.366 55.738 56.048 0.093 0.000 1.086 520 H CB 0.290 30.090 29.762 0.063 0.000 1.569 520 H HN 0.238 nan 8.280 nan 0.000 0.548 521 Y N 2.135 122.477 120.300 0.069 0.000 2.337 521 Y HA -0.101 4.446 4.550 -0.006 0.000 0.293 521 Y C 0.953 176.852 175.900 -0.002 0.000 1.123 521 Y CA 1.340 59.461 58.100 0.036 0.000 1.201 521 Y CB 0.712 39.176 38.460 0.007 0.000 1.011 521 Y HN 0.360 nan 8.280 nan 0.000 0.545 522 E N -1.104 119.138 120.200 0.071 0.000 3.625 522 E HA 0.073 4.420 4.350 -0.005 0.000 0.166 522 E C -0.296 176.304 176.600 -0.001 0.000 0.978 522 E CA 0.263 56.634 56.400 -0.048 0.000 1.429 522 E CB -0.516 29.179 29.700 -0.009 0.000 1.100 522 E HN 0.422 nan 8.360 nan 0.000 0.428 523 D N 0.532 120.958 120.400 0.043 0.000 2.340 523 D HA -0.075 4.562 4.640 -0.005 0.000 0.220 523 D C 1.095 177.419 176.300 0.039 0.000 1.039 523 D CA 0.086 54.122 54.000 0.061 0.000 0.866 523 D CB 0.320 41.194 40.800 0.123 0.000 0.913 523 D HN 0.342 nan 8.370 nan 0.000 0.523 524 Q N -0.523 119.278 119.800 0.002 0.000 2.189 524 Q HA 0.180 4.516 4.340 -0.005 0.000 0.223 524 Q C 1.462 177.462 176.000 -0.001 0.000 0.828 524 Q CA -0.311 55.497 55.803 0.008 0.000 0.967 524 Q CB 0.649 29.389 28.738 0.003 0.000 1.139 524 Q HN 0.078 nan 8.270 nan 0.000 0.497 525 L N 1.089 122.275 121.223 -0.062 0.000 2.056 525 L HA -0.147 4.190 4.340 -0.005 0.000 0.207 525 L C 1.904 178.786 176.870 0.019 0.000 1.078 525 L CA 1.826 56.608 54.840 -0.098 0.000 0.749 525 L CB 0.001 41.943 42.059 -0.195 0.000 0.901 525 L HN -0.066 nan 8.230 nan 0.000 0.433 526 K N -0.835 119.578 120.400 0.023 0.000 2.103 526 K HA -0.116 4.201 4.320 -0.005 0.000 0.204 526 K C 2.059 178.688 176.600 0.048 0.000 1.052 526 K CA 1.628 57.937 56.287 0.037 0.000 0.945 526 K CB -0.513 32.004 32.500 0.029 0.000 0.722 526 K HN 0.444 nan 8.250 nan 0.000 0.443 527 M N -0.261 119.375 119.600 0.059 0.000 2.108 527 M HA -0.255 4.222 4.480 -0.005 0.000 0.261 527 M C 2.108 178.454 176.300 0.077 0.000 1.066 527 M CA 1.674 57.013 55.300 0.065 0.000 1.107 527 M CB -0.348 32.293 32.600 0.068 0.000 1.356 527 M HN 0.051 nan 8.290 nan 0.000 0.406 528 Y N 1.389 121.685 120.300 -0.006 0.000 2.030 528 Y HA -0.365 4.182 4.550 -0.005 0.000 0.274 528 Y C 2.411 178.221 175.900 -0.150 0.000 1.153 528 Y CA 2.737 60.828 58.100 -0.015 0.000 1.115 528 Y CB -0.895 37.605 38.460 0.066 0.000 0.969 528 Y HN 0.529 nan 8.280 nan 0.000 0.488 529 E N 0.285 120.446 120.200 -0.064 0.000 2.086 529 E HA -0.309 4.038 4.350 -0.005 0.000 0.200 529 E C 0.868 177.266 176.600 -0.338 0.000 1.012 529 E CA 1.939 58.218 56.400 -0.202 0.000 0.812 529 E CB -0.501 29.194 29.700 -0.009 0.000 0.743 529 E HN 0.776 nan 8.360 nan 0.000 0.453 530 N N -0.731 117.872 118.700 -0.162 0.000 2.346 530 N HA 0.088 4.824 4.740 -0.005 0.000 0.225 530 N C -0.677 174.900 175.510 0.111 0.000 1.144 530 N CA 0.143 53.183 53.050 -0.017 0.000 0.837 530 N CB -0.084 38.440 38.487 0.062 0.000 1.069 530 N HN 0.178 nan 8.380 nan 0.000 0.487 531 F N -1.736 118.208 119.950 -0.010 0.000 3.057 531 F HA -0.206 4.318 4.527 -0.005 0.000 0.287 531 F C 1.265 177.210 175.800 0.243 0.000 0.834 531 F CA 0.429 58.483 58.000 0.090 0.000 1.147 531 F CB -1.801 37.239 39.000 0.068 0.000 1.245 531 F HN 0.293 nan 8.300 nan 0.000 0.509 532 G N 0.339 109.257 108.800 0.196 0.000 2.588 532 G HA2 0.712 4.669 3.960 -0.005 0.000 0.281 532 G HA3 0.712 4.669 3.960 -0.005 0.000 0.281 532 G C -0.144 174.784 174.900 0.047 0.000 1.236 532 G CA -0.244 44.900 45.100 0.073 0.000 0.969 532 G HN 0.495 nan 8.290 nan 0.000 0.504 533 R N -1.222 119.206 120.500 -0.120 0.000 2.687 533 R HA 0.467 4.804 4.340 -0.005 0.000 0.265 533 R C -1.215 175.051 176.300 -0.057 0.000 1.048 533 R CA -1.088 54.921 56.100 -0.151 0.000 0.884 533 R CB 1.318 31.273 30.300 -0.575 0.000 1.258 533 R HN 0.665 nan 8.270 nan 0.000 0.469 534 K N 1.493 121.900 120.400 0.010 0.000 2.207 534 K HA 0.437 4.754 4.320 -0.005 0.000 0.255 534 K C -0.821 175.705 176.600 -0.125 0.000 0.941 534 K CA -0.709 55.563 56.287 -0.025 0.000 0.825 534 K CB 2.148 34.612 32.500 -0.060 0.000 1.119 534 K HN 0.495 nan 8.250 nan 0.000 0.430 535 S N 2.590 118.056 115.700 -0.390 0.000 2.549 535 S HA 0.189 4.655 4.470 -0.005 0.000 0.279 535 S C -0.101 173.790 174.600 -1.181 0.000 1.321 535 S CA -0.575 57.017 58.200 -1.014 0.000 1.054 535 S CB 0.139 62.493 63.200 -1.411 0.000 0.899 535 S HN 0.430 nan 8.310 nan 0.000 0.497 536 L N 3.229 123.802 121.223 -1.085 0.000 2.295 536 L HA 0.467 4.804 4.340 -0.005 0.000 0.285 536 L C -0.889 175.511 176.870 -0.783 0.000 1.035 536 L CA -0.504 53.889 54.840 -0.746 0.000 0.806 536 L CB 0.941 42.770 42.059 -0.384 0.000 1.214 536 L HN 0.707 nan 8.230 nan 0.000 0.426 537 W N 4.179 125.385 121.300 -0.157 0.000 2.496 537 W HA 0.428 5.084 4.660 -0.005 0.000 0.327 537 W C 0.378 176.869 176.519 -0.047 0.000 1.086 537 W CA -0.634 56.636 57.345 -0.125 0.000 1.222 537 W CB 1.505 30.892 29.460 -0.121 0.000 1.304 537 W HN 0.362 nan 8.180 nan 0.000 0.547 538 L N 1.786 123.151 121.223 0.237 0.000 2.675 538 L HA 0.230 4.566 4.340 -0.005 0.000 0.178 538 L C 1.489 178.432 176.870 0.121 0.000 1.135 538 L CA 0.888 55.835 54.840 0.179 0.000 0.855 538 L CB -0.588 41.542 42.059 0.118 0.000 1.235 538 L HN 0.389 nan 8.230 nan 0.000 0.499 539 T N -1.737 112.870 114.554 0.090 0.000 2.900 539 T HA 0.050 4.397 4.350 -0.005 0.000 0.307 539 T C 1.059 175.721 174.700 -0.063 0.000 1.065 539 T CA -0.082 62.028 62.100 0.016 0.000 1.105 539 T CB 0.598 69.485 68.868 0.032 0.000 0.979 539 T HN 0.298 nan 8.240 nan 0.000 0.544 540 K N 0.867 121.209 120.400 -0.096 0.000 2.063 540 K HA -0.199 4.118 4.320 -0.005 0.000 0.208 540 K C 2.405 178.942 176.600 -0.105 0.000 1.048 540 K CA 1.707 57.920 56.287 -0.122 0.000 0.928 540 K CB -0.257 32.188 32.500 -0.092 0.000 0.713 540 K HN 0.812 nan 8.250 nan 0.000 0.442 541 Q N 1.231 120.980 119.800 -0.085 0.000 2.084 541 Q HA -0.207 4.130 4.340 -0.005 0.000 0.202 541 Q C 1.221 177.130 176.000 -0.152 0.000 0.978 541 Q CA 1.747 57.489 55.803 -0.101 0.000 0.844 541 Q CB 0.049 28.743 28.738 -0.073 0.000 0.898 541 Q HN 0.237 nan 8.270 nan 0.000 0.426 542 D N -0.005 120.304 120.400 -0.153 0.000 2.097 542 D HA -0.121 4.516 4.640 -0.005 0.000 0.197 542 D C 2.098 178.180 176.300 -0.364 0.000 0.984 542 D CA 1.237 55.052 54.000 -0.308 0.000 0.826 542 D CB -0.163 40.498 40.800 -0.232 0.000 0.973 542 D HN 0.150 nan 8.370 nan 0.000 0.460 543 V N 1.749 121.546 119.914 -0.195 0.000 2.287 543 V HA -0.206 3.911 4.120 -0.005 0.000 0.248 543 V C 2.429 178.440 176.094 -0.139 0.000 1.053 543 V CA 1.558 63.783 62.300 -0.125 0.000 1.027 543 V CB -0.381 31.400 31.823 -0.070 0.000 0.646 543 V HN 0.088 nan 8.190 nan 0.000 0.447 544 E N 0.467 120.579 120.200 -0.146 0.000 2.051 544 E HA -0.185 4.162 4.350 -0.005 0.000 0.192 544 E C 2.390 178.873 176.600 -0.194 0.000 0.991 544 E CA 1.615 57.933 56.400 -0.138 0.000 0.799 544 E CB -0.764 28.865 29.700 -0.119 0.000 0.748 544 E HN 0.560 nan 8.360 nan 0.000 0.449 545 A N 0.700 123.349 122.820 -0.285 0.000 1.940 545 A HA -0.196 4.120 4.320 -0.005 0.000 0.219 545 A C 1.378 178.540 177.584 -0.703 0.000 1.176 545 A CA 1.826 53.580 52.037 -0.472 0.000 0.631 545 A CB -0.654 18.006 19.000 -0.568 0.000 0.814 545 A HN 0.302 nan 8.150 nan 0.000 0.446 546 H N -1.447 117.410 119.070 -0.354 0.000 2.594 546 H HA 0.248 4.800 4.556 -0.005 0.000 0.279 546 H C 0.527 175.788 175.328 -0.112 0.000 1.042 546 H CA -0.110 55.784 56.048 -0.256 0.000 1.177 546 H CB 0.201 29.704 29.762 -0.431 0.000 1.524 546 H HN 0.359 nan 8.280 nan 0.000 0.537 547 K N 1.921 122.292 120.400 -0.049 0.000 2.485 547 K HA -0.082 4.234 4.320 -0.005 0.000 0.277 547 K C 0.820 177.429 176.600 0.015 0.000 0.990 547 K CA 0.432 56.715 56.287 -0.006 0.000 0.994 547 K CB 0.645 33.125 32.500 -0.033 0.000 0.906 547 K HN 0.608 nan 8.250 nan 0.000 0.488 548 E N 1.282 121.508 120.200 0.043 0.000 2.514 548 E HA 0.054 4.401 4.350 -0.005 0.000 0.215 548 E C -0.662 175.967 176.600 0.050 0.000 0.946 548 E CA -0.368 56.067 56.400 0.058 0.000 1.038 548 E CB 0.528 30.291 29.700 0.104 0.000 1.069 548 E HN 0.480 nan 8.360 nan 0.000 0.503 549 S N -0.654 115.070 115.700 0.040 0.000 2.597 549 S HA 0.322 4.788 4.470 -0.005 0.000 0.274 549 S C -1.440 173.174 174.600 0.024 0.000 1.132 549 S CA -1.018 57.202 58.200 0.033 0.000 0.835 549 S CB 1.570 64.797 63.200 0.046 0.000 1.092 549 S HN 0.160 nan 8.310 nan 0.000 0.457 550 Q N 0.090 119.901 119.800 0.017 0.000 2.331 550 Q HA 0.635 4.972 4.340 -0.005 0.000 0.272 550 Q C -1.880 174.126 176.000 0.010 0.000 1.062 550 Q CA -0.338 55.472 55.803 0.011 0.000 0.806 550 Q CB 2.144 30.885 28.738 0.005 0.000 1.312 550 Q HN 0.803 nan 8.270 nan 0.000 0.431 551 E N 2.512 122.715 120.200 0.005 0.000 2.274 551 E HA 0.468 4.814 4.350 -0.005 0.000 0.269 551 E C -1.797 174.792 176.600 -0.018 0.000 0.891 551 E CA -0.605 55.794 56.400 -0.001 0.000 0.784 551 E CB 1.915 31.613 29.700 -0.002 0.000 1.225 551 E HN 0.388 nan 8.360 nan 0.000 0.412 552 V N 5.625 125.524 119.914 -0.026 0.000 2.448 552 V HA 0.484 4.600 4.120 -0.005 0.000 0.295 552 V C -0.272 175.748 176.094 -0.124 0.000 1.025 552 V CA -0.674 61.577 62.300 -0.082 0.000 0.859 552 V CB 1.295 33.083 31.823 -0.058 0.000 0.988 552 V HN 0.618 nan 8.190 nan 0.000 0.431 553 L N 4.331 125.417 121.223 -0.228 0.000 2.342 553 L HA 0.656 4.993 4.340 -0.005 0.000 0.271 553 L C -1.017 175.579 176.870 -0.457 0.000 1.008 553 L CA -0.723 53.995 54.840 -0.203 0.000 0.818 553 L CB 1.991 43.990 42.059 -0.100 0.000 1.296 553 L HN 0.667 nan 8.230 nan 0.000 0.427 554 H N 1.275 120.349 119.070 0.006 0.000 2.887 554 H HA 0.597 5.154 4.556 0.002 0.000 0.300 554 H C -1.093 174.238 175.328 0.005 0.000 1.038 554 H CA -0.432 55.620 56.048 0.007 0.000 1.352 554 H CB 1.651 31.417 29.762 0.006 0.000 1.473 554 H HN 0.174 nan 8.280 nan 0.000 0.503 555 V N 2.924 122.876 119.914 0.063 0.000 2.789 555 V HA 0.409 4.526 4.120 -0.005 0.000 0.311 555 V C -0.629 175.488 176.094 0.039 0.000 1.073 555 V CA -0.827 61.496 62.300 0.039 0.000 0.921 555 V CB 2.271 34.101 31.823 0.011 0.000 1.009 555 V HN 0.601 nan 8.190 nan 0.000 0.426 556 Q N 2.126 121.945 119.800 0.032 0.000 2.372 556 Q HA 0.518 4.855 4.340 -0.005 0.000 0.273 556 Q C -0.484 175.527 176.000 0.017 0.000 1.078 556 Q CA -0.684 55.135 55.803 0.027 0.000 0.806 556 Q CB 3.031 31.786 28.738 0.029 0.000 1.332 556 Q HN 0.791 nan 8.270 nan 0.000 0.435 557 R N 0.000 120.509 120.500 0.015 0.000 2.786 557 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 557 R CA 0.000 56.106 56.100 0.011 0.000 0.921 557 R CB 0.000 30.306 30.300 0.011 0.000 0.687 557 R HN 0.000 nan 8.270 nan 0.000 0.535