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 1f3t_1_A DATA FIRST_RESID 14 DATA SEQUENCE RFLEGFNTRD ALCKKISXXX XXXGDPFFVA DLGDIVRKHE TWKKCLPRVT DATA SEQUENCE PFYAVKCNDD WRVLGTLAAL GTGFDCASNT EIQRVRGIGV PPEKIIYANP DATA SEQUENCE CKQISHIRYA RDSGVDVMTF DCVDELEKVA KTHPKAKMVL RISTXXXXXX DATA SEQUENCE XXXXVKFGAK VEDCRFILEQ AKKLNIDVTG VSFHVGSGST DASTFAQAIS DATA SEQUENCE DSRFVFDMGT ELGFNMHILD IGGGFPGTRD APLKFEEIAG VINNALEKHF DATA SEQUENCE PPDLKLTIVA EPGRYYVASA FTLAVNVIAK KVTXXXXXXX XXXXXXXXQS DATA SEQUENCE FMYYVNDGVY GSFNCILYDH AVVRPLPQRE PIPNEKLYPS SVWGPTCDGL DATA SEQUENCE DQIVERYYLP EMQVGEWLLF EDMGAYTVVG TSSFNGFQSP TIYYVVSGLP DATA SEQUENCE DHVVRELKS 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 14 R HA 0.000 nan 4.340 nan 0.000 0.208 14 R C 0.000 176.339 176.300 0.066 0.000 0.893 14 R CA 0.000 56.112 56.100 0.019 0.000 0.921 14 R CB 0.000 30.367 30.300 0.112 0.000 0.687 15 F N 1.751 121.852 119.950 0.252 0.000 2.456 15 F HA 0.305 4.983 4.527 0.251 0.000 0.358 15 F C 0.221 176.107 175.800 0.144 0.000 1.095 15 F CA -0.339 57.784 58.000 0.204 0.000 1.216 15 F CB 0.451 39.522 39.000 0.119 0.000 1.125 15 F HN 0.026 nan 8.300 nan 0.000 0.549 16 L N 3.026 124.409 121.223 0.266 0.000 2.322 16 L HA 0.318 4.805 4.340 0.245 0.000 0.279 16 L C -0.017 176.918 176.870 0.108 0.000 1.036 16 L CA -0.912 53.999 54.840 0.118 0.000 0.807 16 L CB 1.350 43.416 42.059 0.013 0.000 1.226 16 L HN 0.539 nan 8.230 nan 0.000 0.433 17 E N 1.408 121.643 120.200 0.058 0.000 2.384 17 E HA 0.522 5.019 4.350 0.245 0.000 0.266 17 E C -0.019 176.612 176.600 0.052 0.000 1.012 17 E CA 0.267 56.700 56.400 0.054 0.000 0.901 17 E CB 0.682 30.399 29.700 0.029 0.000 0.967 17 E HN 0.772 nan 8.360 nan 0.000 0.435 18 G N 1.562 110.409 108.800 0.079 0.000 2.352 18 G HA2 0.004 4.111 3.960 0.245 0.000 0.305 18 G HA3 0.004 4.111 3.960 0.245 0.000 0.305 18 G C -0.948 174.043 174.900 0.152 0.000 1.537 18 G CA -0.911 44.250 45.100 0.101 0.000 0.959 18 G HN 0.487 nan 8.290 nan 0.000 0.668 19 F N 0.759 120.718 119.950 0.015 0.000 2.731 19 F HA 0.480 5.156 4.527 0.248 0.000 0.298 19 F C 0.404 176.215 175.800 0.018 0.000 1.106 19 F CA 0.052 58.062 58.000 0.017 0.000 1.329 19 F CB 0.425 39.431 39.000 0.010 0.000 1.100 19 F HN 0.416 nan 8.300 nan 0.000 0.592 20 N N -0.989 117.737 118.700 0.043 0.000 2.697 20 N HA 0.196 5.083 4.740 0.245 0.000 0.272 20 N C 0.501 176.009 175.510 -0.003 0.000 1.381 20 N CA 0.056 53.087 53.050 -0.032 0.000 0.797 20 N CB 1.829 40.366 38.487 0.083 0.000 1.523 20 N HN -0.237 nan 8.380 nan 0.000 0.518 21 T N 0.893 115.438 114.554 -0.015 0.000 2.770 21 T HA -0.014 4.483 4.350 0.245 0.000 0.263 21 T C 1.711 176.416 174.700 0.010 0.000 1.039 21 T CA 1.065 63.163 62.100 -0.003 0.000 1.142 21 T CB 0.089 68.951 68.868 -0.009 0.000 0.868 21 T HN 0.266 nan 8.240 nan 0.000 0.435 22 R N 1.455 121.962 120.500 0.013 0.000 2.073 22 R HA -0.067 4.420 4.340 0.245 0.000 0.234 22 R C 2.223 178.535 176.300 0.019 0.000 1.134 22 R CA 1.357 57.464 56.100 0.012 0.000 0.952 22 R CB -1.101 29.210 30.300 0.019 0.000 0.850 22 R HN 0.401 nan 8.270 nan 0.000 0.433 23 D N 0.541 120.969 120.400 0.048 0.000 2.104 23 D HA -0.109 4.679 4.640 0.245 0.000 0.194 23 D C 1.696 178.014 176.300 0.029 0.000 0.994 23 D CA 1.754 55.788 54.000 0.057 0.000 0.830 23 D CB -0.068 40.806 40.800 0.124 0.000 0.959 23 D HN 0.186 nan 8.370 nan 0.000 0.452 24 A N 0.291 123.127 122.820 0.028 0.000 1.902 24 A HA -0.091 4.376 4.320 0.245 0.000 0.217 24 A C 2.611 180.177 177.584 -0.030 0.000 1.181 24 A CA 1.118 53.157 52.037 0.003 0.000 0.623 24 A CB -0.845 18.166 19.000 0.017 0.000 0.818 24 A HN 0.361 nan 8.150 nan 0.000 0.443 25 L N -0.614 120.605 121.223 -0.006 0.000 1.970 25 L HA -0.312 4.175 4.340 0.245 0.000 0.212 25 L C 2.827 179.654 176.870 -0.072 0.000 1.071 25 L CA 1.819 56.656 54.840 -0.004 0.000 0.751 25 L CB -0.795 41.251 42.059 -0.022 0.000 0.889 25 L HN 0.514 nan 8.230 nan 0.000 0.432 26 C N -0.554 118.712 119.300 -0.056 0.000 2.401 26 C HA -0.212 4.395 4.460 0.245 0.000 0.276 26 C C 2.790 177.740 174.990 -0.068 0.000 1.233 26 C CA 0.733 59.716 59.018 -0.057 0.000 1.753 26 C CB -0.779 26.946 27.740 -0.024 0.000 2.029 26 C HN 0.396 nan 8.230 nan 0.000 0.478 27 K N 1.270 121.632 120.400 -0.063 0.000 1.978 27 K HA -0.162 4.305 4.320 0.245 0.000 0.214 27 K C 2.126 178.653 176.600 -0.122 0.000 1.049 27 K CA 1.528 57.772 56.287 -0.071 0.000 0.939 27 K CB -0.386 32.079 32.500 -0.058 0.000 0.721 27 K HN 0.429 nan 8.250 nan 0.000 0.441 28 K N 0.496 120.781 120.400 -0.192 0.000 2.044 28 K HA -0.115 4.352 4.320 0.245 0.000 0.210 28 K C 0.209 176.642 176.600 -0.279 0.000 1.049 28 K CA 1.345 57.441 56.287 -0.319 0.000 0.927 28 K CB -0.190 31.973 32.500 -0.561 0.000 0.713 28 K HN 0.124 nan 8.250 nan 0.000 0.443 29 I N 2.548 122.968 120.570 -0.249 0.000 2.501 29 I HA -0.079 4.238 4.170 0.245 0.000 0.305 29 I C -0.491 175.588 176.117 -0.063 0.000 1.197 29 I CA 0.046 61.226 61.300 -0.199 0.000 1.793 29 I CB -0.722 37.090 38.000 -0.312 0.000 1.521 29 I HN 0.380 nan 8.210 nan 0.000 0.843 38 D N 2.462 123.039 120.400 0.295 0.000 2.399 38 D HA 0.280 5.067 4.640 0.245 0.000 0.241 38 D C -1.799 174.795 176.300 0.489 0.000 1.133 38 D CA -0.495 53.681 54.000 0.294 0.000 0.890 38 D CB 1.877 42.828 40.800 0.252 0.000 1.201 38 D HN 0.160 nan 8.370 nan 0.000 0.432 39 P HA 0.204 nan 4.420 nan 0.000 0.272 39 P C -0.755 176.759 177.300 0.355 0.000 1.223 39 P CA -0.245 63.051 63.100 0.328 0.000 0.784 39 P CB 0.460 32.233 31.700 0.121 0.000 0.923 40 F N -1.277 118.718 119.950 0.076 0.000 2.668 40 F HA 0.661 5.370 4.527 0.304 0.000 0.309 40 F C -1.789 173.976 175.800 -0.058 0.000 1.117 40 F CA -1.453 56.589 58.000 0.069 0.000 0.951 40 F CB 0.793 39.916 39.000 0.205 0.000 1.323 40 F HN 0.052 nan 8.300 nan 0.000 0.451 41 F N 1.326 121.432 119.950 0.259 0.000 2.458 41 F HA 0.720 5.306 4.527 0.097 0.000 0.330 41 F C -0.421 175.447 175.800 0.113 0.000 1.082 41 F CA -1.207 56.852 58.000 0.099 0.000 0.995 41 F CB 2.217 41.289 39.000 0.119 0.000 1.170 41 F HN 0.353 nan 8.300 nan 0.000 0.478 42 V N 3.097 123.134 119.914 0.204 0.000 2.376 42 V HA 0.612 4.879 4.120 0.245 0.000 0.287 42 V C -0.432 175.538 176.094 -0.207 0.000 1.015 42 V CA -0.767 61.556 62.300 0.038 0.000 0.834 42 V CB 1.249 33.123 31.823 0.086 0.000 1.001 42 V HN 0.825 nan 8.190 nan 0.000 0.428 43 A N 3.224 125.746 122.820 -0.497 0.000 2.260 43 A HA 0.614 5.082 4.320 0.245 0.000 0.314 43 A C -0.318 177.092 177.584 -0.290 0.000 1.257 43 A CA -0.433 51.132 52.037 -0.786 0.000 0.871 43 A CB 0.681 18.755 19.000 -1.544 0.000 1.166 43 A HN 0.743 nan 8.150 nan 0.000 0.522 44 D N 3.362 123.655 120.400 -0.178 0.000 2.441 44 D HA 0.245 5.032 4.640 0.245 0.000 0.221 44 D C 0.982 177.272 176.300 -0.016 0.000 1.156 44 D CA -0.244 53.725 54.000 -0.052 0.000 0.896 44 D CB 0.226 40.999 40.800 -0.046 0.000 1.028 44 D HN 0.467 nan 8.370 nan 0.000 0.509 45 L N 2.645 123.891 121.223 0.038 0.000 2.261 45 L HA -0.057 4.430 4.340 0.245 0.000 0.216 45 L C 2.305 179.186 176.870 0.018 0.000 1.114 45 L CA 1.104 55.970 54.840 0.044 0.000 0.777 45 L CB -0.240 41.868 42.059 0.082 0.000 0.910 45 L HN 0.454 nan 8.230 nan 0.000 0.440 46 G N -0.313 108.492 108.800 0.009 0.000 2.443 46 G HA2 -0.287 3.820 3.960 0.245 0.000 0.219 46 G HA3 -0.287 3.820 3.960 0.245 0.000 0.219 46 G C 1.192 176.081 174.900 -0.019 0.000 1.131 46 G CA 0.805 45.897 45.100 -0.012 0.000 0.775 46 G HN 0.356 nan 8.290 nan 0.000 0.547 47 D N 0.290 120.679 120.400 -0.019 0.000 2.219 47 D HA -0.032 4.756 4.640 0.245 0.000 0.205 47 D C 2.431 178.719 176.300 -0.021 0.000 0.970 47 D CA 0.435 54.420 54.000 -0.026 0.000 0.851 47 D CB -0.118 40.668 40.800 -0.023 0.000 0.943 47 D HN 0.384 nan 8.370 nan 0.000 0.488 48 I N -0.503 120.070 120.570 0.005 0.000 2.202 48 I HA -0.215 4.102 4.170 0.245 0.000 0.242 48 I C 2.348 178.509 176.117 0.074 0.000 1.091 48 I CA 0.457 61.781 61.300 0.040 0.000 1.368 48 I CB -0.270 37.737 38.000 0.013 0.000 1.058 48 I HN -0.046 nan 8.210 nan 0.000 0.410 49 V N 1.065 120.997 119.914 0.031 0.000 2.282 49 V HA -0.324 3.944 4.120 0.245 0.000 0.249 49 V C 2.575 178.715 176.094 0.077 0.000 1.057 49 V CA 2.003 64.327 62.300 0.040 0.000 1.032 49 V CB -0.819 30.993 31.823 -0.019 0.000 0.645 49 V HN 0.388 nan 8.190 nan 0.000 0.447 50 R N -0.425 120.094 120.500 0.031 0.000 2.115 50 R HA -0.093 4.394 4.340 0.245 0.000 0.230 50 R C 2.419 178.736 176.300 0.029 0.000 1.111 50 R CA 0.824 56.938 56.100 0.022 0.000 0.976 50 R CB -0.229 30.065 30.300 -0.010 0.000 0.870 50 R HN 0.392 nan 8.270 nan 0.000 0.445 51 K N -0.131 120.264 120.400 -0.008 0.000 2.057 51 K HA -0.166 4.301 4.320 0.245 0.000 0.206 51 K C 1.907 178.584 176.600 0.129 0.000 1.050 51 K CA 1.437 57.654 56.287 -0.116 0.000 0.935 51 K CB -0.452 31.793 32.500 -0.424 0.000 0.715 51 K HN 0.263 nan 8.250 nan 0.000 0.439 52 H N 1.637 120.802 119.070 0.158 0.000 2.353 52 H HA -0.063 4.639 4.556 0.244 0.000 0.300 52 H C 1.717 177.174 175.328 0.215 0.000 1.090 52 H CA 1.657 57.876 56.048 0.285 0.000 1.327 52 H CB 0.275 30.185 29.762 0.247 0.000 1.383 52 H HN 0.097 nan 8.280 nan 0.000 0.508 53 E N -0.481 119.791 120.200 0.119 0.000 2.085 53 E HA -0.120 4.377 4.350 0.245 0.000 0.194 53 E C 2.286 178.918 176.600 0.053 0.000 0.994 53 E CA 1.596 58.016 56.400 0.033 0.000 0.801 53 E CB -0.640 29.085 29.700 0.041 0.000 0.743 53 E HN 0.521 nan 8.360 nan 0.000 0.453 54 T N 1.074 115.696 114.554 0.112 0.000 2.821 54 T HA -0.132 4.365 4.350 0.245 0.000 0.267 54 T C 1.346 176.189 174.700 0.237 0.000 1.046 54 T CA 0.877 63.076 62.100 0.165 0.000 1.139 54 T CB -0.213 68.771 68.868 0.193 0.000 0.871 54 T HN 0.374 nan 8.240 nan 0.000 0.454 55 W N 2.560 123.868 121.300 0.015 0.000 2.354 55 W HA -0.102 4.705 4.660 0.245 0.000 0.315 55 W C 1.786 178.252 176.519 -0.088 0.000 1.206 55 W CA 1.164 58.471 57.345 -0.064 0.000 1.290 55 W CB -0.343 28.980 29.460 -0.229 0.000 1.152 55 W HN 0.207 nan 8.180 nan 0.000 0.489 56 K N 0.316 120.772 120.400 0.092 0.000 2.152 56 K HA -0.250 4.217 4.320 0.245 0.000 0.206 56 K C 2.125 178.681 176.600 -0.073 0.000 1.048 56 K CA 1.902 58.178 56.287 -0.018 0.000 0.933 56 K CB -0.373 32.073 32.500 -0.090 0.000 0.721 56 K HN 0.145 nan 8.250 nan 0.000 0.447 57 K N 0.617 120.986 120.400 -0.051 0.000 2.062 57 K HA -0.093 4.374 4.320 0.245 0.000 0.205 57 K C 1.761 178.288 176.600 -0.122 0.000 1.051 57 K CA 1.411 57.661 56.287 -0.060 0.000 0.941 57 K CB 0.049 32.539 32.500 -0.018 0.000 0.719 57 K HN 0.123 nan 8.250 nan 0.000 0.440 58 C N 0.465 119.660 119.300 -0.176 0.000 2.634 58 C HA 0.288 4.896 4.460 0.245 0.000 0.268 58 C C 0.956 175.674 174.990 -0.453 0.000 1.322 58 C CA -0.281 58.546 59.018 -0.317 0.000 1.737 58 C CB -0.300 27.175 27.740 -0.441 0.000 1.976 58 C HN 0.389 nan 8.230 nan 0.000 0.547 59 L N 1.474 122.381 121.223 -0.526 0.000 2.625 59 L HA 0.204 4.691 4.340 0.245 0.000 0.255 59 L C -1.396 175.260 176.870 -0.357 0.000 1.493 59 L CA -0.790 53.702 54.840 -0.580 0.000 0.796 59 L CB 0.810 42.220 42.059 -1.081 0.000 1.064 59 L HN 0.030 nan 8.230 nan 0.000 0.516 60 P HA -0.169 nan 4.420 nan 0.000 0.219 60 P C 1.066 178.338 177.300 -0.048 0.000 1.146 60 P CA 1.202 64.244 63.100 -0.097 0.000 0.808 60 P CB 0.221 31.875 31.700 -0.077 0.000 0.779 61 R N -0.461 119.999 120.500 -0.067 0.000 2.299 61 R HA 0.156 4.643 4.340 0.245 0.000 0.197 61 R C 0.258 176.570 176.300 0.021 0.000 0.971 61 R CA 0.161 56.251 56.100 -0.016 0.000 1.030 61 R CB 0.136 30.422 30.300 -0.023 0.000 0.932 61 R HN 0.109 nan 8.270 nan 0.000 0.477 62 V N 1.560 121.486 119.914 0.020 0.000 2.357 62 V HA 0.163 4.430 4.120 0.245 0.000 0.284 62 V C 0.104 176.416 176.094 0.364 0.000 1.018 62 V CA -0.634 61.752 62.300 0.144 0.000 0.841 62 V CB 1.689 33.558 31.823 0.077 0.000 0.991 62 V HN 0.013 nan 8.190 nan 0.000 0.437 63 T N 8.539 123.285 114.554 0.319 0.000 2.761 63 T HA 0.280 4.778 4.350 0.245 0.000 0.296 63 T C -2.312 172.598 174.700 0.351 0.000 0.934 63 T CA -0.712 61.583 62.100 0.325 0.000 1.091 63 T CB 1.059 70.106 68.868 0.298 0.000 0.896 63 T HN 0.522 nan 8.240 nan 0.000 0.515 64 P HA 0.346 nan 4.420 nan 0.000 0.286 64 P C -1.127 176.045 177.300 -0.212 0.000 1.269 64 P CA -0.579 62.420 63.100 -0.169 0.000 0.787 64 P CB 0.564 31.754 31.700 -0.849 0.000 0.920 65 F N 3.046 122.876 119.950 -0.201 0.000 2.359 65 F HA 0.217 4.891 4.527 0.245 0.000 0.369 65 F C 0.593 176.272 175.800 -0.202 0.000 1.084 65 F CA -0.968 56.902 58.000 -0.216 0.000 1.096 65 F CB 0.291 39.233 39.000 -0.096 0.000 1.335 65 F HN 0.277 nan 8.300 nan 0.000 0.457 66 Y N 3.216 123.255 120.300 -0.436 0.000 2.802 66 Y HA 0.264 4.958 4.550 0.240 0.000 0.333 66 Y C 0.388 176.267 175.900 -0.036 0.000 1.244 66 Y CA -0.935 56.982 58.100 -0.304 0.000 1.558 66 Y CB 0.299 38.450 38.460 -0.516 0.000 1.233 66 Y HN 0.633 nan 8.280 nan 0.000 0.547 67 A N 7.041 129.487 122.820 -0.622 0.000 2.545 67 A HA 0.279 4.746 4.320 0.245 0.000 0.297 67 A C 1.004 178.040 177.584 -0.914 0.000 1.340 67 A CA -0.097 51.633 52.037 -0.512 0.000 1.016 67 A CB -0.551 18.303 19.000 -0.244 0.000 1.122 67 A HN 0.888 nan 8.150 nan 0.000 0.537 68 V N 3.815 123.420 119.914 -0.515 0.000 2.380 68 V HA -0.349 3.918 4.120 0.245 0.000 0.251 68 V C 2.648 178.615 176.094 -0.211 0.000 1.063 68 V CA 2.567 64.694 62.300 -0.288 0.000 1.055 68 V CB -0.793 30.993 31.823 -0.063 0.000 0.657 68 V HN 1.076 nan 8.190 nan 0.000 0.455 69 K N -0.105 120.195 120.400 -0.166 0.000 2.152 69 K HA -0.254 4.213 4.320 0.245 0.000 0.206 69 K C 2.223 178.771 176.600 -0.086 0.000 1.048 69 K CA 1.922 58.169 56.287 -0.065 0.000 0.933 69 K CB -1.204 31.304 32.500 0.014 0.000 0.721 69 K HN 0.468 nan 8.250 nan 0.000 0.447 70 C N 1.134 120.280 119.300 -0.256 0.000 2.425 70 C HA -0.036 4.571 4.460 0.245 0.000 0.277 70 C C 0.465 175.192 174.990 -0.438 0.000 1.280 70 C CA 1.184 59.825 59.018 -0.629 0.000 1.744 70 C CB -1.400 25.970 27.740 -0.616 0.000 1.989 70 C HN 0.789 nan 8.230 nan 0.000 0.491 71 N N -0.839 117.749 118.700 -0.186 0.000 3.429 71 N HA 0.080 4.968 4.740 0.245 0.000 0.221 71 N C -1.108 174.416 175.510 0.023 0.000 1.195 71 N CA 0.172 53.137 53.050 -0.142 0.000 0.938 71 N CB 0.551 38.892 38.487 -0.244 0.000 1.609 71 N HN 0.341 nan 8.380 nan 0.000 0.704 72 D N 1.883 122.281 120.400 -0.004 0.000 2.427 72 D HA -0.002 4.785 4.640 0.245 0.000 0.224 72 D C -0.137 176.198 176.300 0.058 0.000 1.157 72 D CA -0.192 53.829 54.000 0.035 0.000 0.828 72 D CB -0.003 40.800 40.800 0.004 0.000 0.974 72 D HN 0.518 nan 8.370 nan 0.000 0.498 73 D N 0.159 120.606 120.400 0.079 0.000 2.533 73 D HA -0.174 4.613 4.640 0.245 0.000 0.236 73 D C 0.357 176.760 176.300 0.171 0.000 1.137 73 D CA -0.084 54.020 54.000 0.173 0.000 0.867 73 D CB 0.547 41.508 40.800 0.269 0.000 1.170 73 D HN 0.134 nan 8.370 nan 0.000 0.474 74 W N 3.941 125.245 121.300 0.008 0.000 2.325 74 W HA -0.169 4.635 4.660 0.240 0.000 0.299 74 W C 2.438 178.904 176.519 -0.088 0.000 1.215 74 W CA 0.646 57.962 57.345 -0.049 0.000 1.244 74 W CB 0.063 29.489 29.460 -0.056 0.000 1.140 74 W HN 0.479 nan 8.180 nan 0.000 0.523 75 R N -0.682 119.863 120.500 0.075 0.000 2.093 75 R HA -0.053 4.434 4.340 0.245 0.000 0.224 75 R C 1.997 178.256 176.300 -0.068 0.000 1.101 75 R CA 1.155 57.179 56.100 -0.128 0.000 0.979 75 R CB -1.353 28.574 30.300 -0.621 0.000 0.877 75 R HN 0.175 nan 8.270 nan 0.000 0.441 76 V N 1.810 121.739 119.914 0.025 0.000 2.343 76 V HA -0.211 4.056 4.120 0.245 0.000 0.247 76 V C 2.493 178.512 176.094 -0.124 0.000 1.051 76 V CA 1.542 63.835 62.300 -0.012 0.000 1.036 76 V CB -0.440 31.419 31.823 0.059 0.000 0.654 76 V HN 0.196 nan 8.190 nan 0.000 0.451 77 L N 0.169 121.315 121.223 -0.129 0.000 2.056 77 L HA -0.060 4.428 4.340 0.245 0.000 0.207 77 L C 2.648 179.398 176.870 -0.200 0.000 1.078 77 L CA 1.715 56.447 54.840 -0.179 0.000 0.749 77 L CB -1.188 40.642 42.059 -0.382 0.000 0.901 77 L HN 0.474 nan 8.230 nan 0.000 0.433 78 G N -0.907 107.751 108.800 -0.236 0.000 2.432 78 G HA2 -0.211 3.896 3.960 0.245 0.000 0.219 78 G HA3 -0.211 3.896 3.960 0.245 0.000 0.219 78 G C 1.591 176.422 174.900 -0.115 0.000 1.135 78 G CA 1.222 46.209 45.100 -0.189 0.000 0.767 78 G HN 0.259 nan 8.290 nan 0.000 0.550 79 T N 1.114 115.602 114.554 -0.111 0.000 2.732 79 T HA 0.026 4.523 4.350 0.245 0.000 0.261 79 T C 2.433 177.031 174.700 -0.171 0.000 1.040 79 T CA 0.678 62.712 62.100 -0.109 0.000 1.145 79 T CB -0.206 68.606 68.868 -0.092 0.000 0.866 79 T HN 0.130 nan 8.240 nan 0.000 0.427 80 L N 0.807 121.896 121.223 -0.223 0.000 2.079 80 L HA -0.116 4.371 4.340 0.245 0.000 0.210 80 L C 2.977 179.688 176.870 -0.265 0.000 1.081 80 L CA 1.177 55.790 54.840 -0.379 0.000 0.752 80 L CB -0.606 41.144 42.059 -0.515 0.000 0.896 80 L HN 0.250 nan 8.230 nan 0.000 0.433 81 A N -0.053 122.773 122.820 0.010 0.000 1.877 81 A HA -0.172 4.295 4.320 0.245 0.000 0.216 81 A C 2.503 180.041 177.584 -0.078 0.000 1.186 81 A CA 1.706 53.779 52.037 0.060 0.000 0.620 81 A CB -0.724 18.300 19.000 0.039 0.000 0.822 81 A HN 0.398 nan 8.150 nan 0.000 0.443 82 A N -0.558 122.207 122.820 -0.092 0.000 2.015 82 A HA 0.053 4.520 4.320 0.245 0.000 0.219 82 A C 1.951 179.474 177.584 -0.103 0.000 1.163 82 A CA 1.262 53.255 52.037 -0.074 0.000 0.646 82 A CB -0.518 18.455 19.000 -0.045 0.000 0.806 82 A HN 0.465 nan 8.150 nan 0.000 0.448 83 L N -1.113 119.990 121.223 -0.199 0.000 2.610 83 L HA 0.128 4.615 4.340 0.245 0.000 0.232 83 L C 1.653 178.355 176.870 -0.280 0.000 1.149 83 L CA 0.555 55.227 54.840 -0.280 0.000 0.872 83 L CB -0.252 41.478 42.059 -0.548 0.000 0.992 83 L HN 0.582 nan 8.230 nan 0.000 0.447 84 G N -0.178 108.486 108.800 -0.228 0.000 2.136 84 G HA2 -0.275 3.832 3.960 0.245 0.000 0.242 84 G HA3 -0.275 3.832 3.960 0.245 0.000 0.242 84 G C 0.422 175.151 174.900 -0.284 0.000 0.989 84 G CA 0.442 45.435 45.100 -0.178 0.000 0.682 84 G HN 0.272 nan 8.290 nan 0.000 0.522 85 T N -0.349 113.913 114.554 -0.487 0.000 2.788 85 T HA 0.591 5.088 4.350 0.245 0.000 0.287 85 T C 1.294 175.482 174.700 -0.852 0.000 1.007 85 T CA 0.960 62.656 62.100 -0.674 0.000 1.005 85 T CB 0.692 69.003 68.868 -0.927 0.000 1.012 85 T HN 1.106 nan 8.240 nan 0.000 0.530 86 G N 0.209 108.326 108.800 -1.139 0.000 2.613 86 G HA2 0.658 4.765 3.960 0.245 0.000 0.303 86 G HA3 0.658 4.765 3.960 0.245 0.000 0.303 86 G C -1.560 172.586 174.900 -1.255 0.000 1.312 86 G CA -0.646 43.641 45.100 -1.354 0.000 1.036 86 G HN 0.570 nan 8.290 nan 0.000 0.513 87 F N -0.766 119.059 119.950 -0.210 0.000 2.561 87 F HA 0.330 5.002 4.527 0.242 0.000 0.313 87 F C -0.745 175.158 175.800 0.172 0.000 1.126 87 F CA -0.911 57.093 58.000 0.008 0.000 0.918 87 F CB 2.619 41.595 39.000 -0.041 0.000 1.199 87 F HN 0.372 nan 8.300 nan 0.000 0.444 88 D N 2.675 123.216 120.400 0.234 0.000 2.359 88 D HA 0.417 5.204 4.640 0.245 0.000 0.230 88 D C -1.081 175.263 176.300 0.074 0.000 1.118 88 D CA 0.004 54.092 54.000 0.146 0.000 0.844 88 D CB 0.734 41.571 40.800 0.062 0.000 1.059 88 D HN 0.454 nan 8.370 nan 0.000 0.493 89 C N 3.119 122.463 119.300 0.074 0.000 2.391 89 C HA 0.825 5.432 4.460 0.245 0.000 0.339 89 C C 1.308 176.303 174.990 0.009 0.000 1.205 89 C CA -0.463 58.550 59.018 -0.008 0.000 1.937 89 C CB 0.935 28.628 27.740 -0.079 0.000 2.341 89 C HN 0.818 nan 8.230 nan 0.000 0.516 90 A N 1.386 124.198 122.820 -0.013 0.000 2.382 90 A HA 0.526 4.993 4.320 0.245 0.000 0.228 90 A C 0.602 178.261 177.584 0.125 0.000 1.217 90 A CA 0.452 52.546 52.037 0.095 0.000 0.923 90 A CB -0.012 19.022 19.000 0.058 0.000 0.979 90 A HN 1.091 nan 8.150 nan 0.000 0.515 91 S N -1.159 114.500 115.700 -0.068 0.000 2.643 91 S HA 0.293 4.910 4.470 0.245 0.000 0.270 91 S C 0.412 174.846 174.600 -0.276 0.000 1.166 91 S CA -0.086 58.101 58.200 -0.021 0.000 0.815 91 S CB 0.510 63.739 63.200 0.048 0.000 1.139 91 S HN 0.220 nan 8.310 nan 0.000 0.472 92 N N 1.064 119.505 118.700 -0.431 0.000 2.223 92 N HA -0.112 4.776 4.740 0.245 0.000 0.185 92 N C 1.259 176.467 175.510 -0.503 0.000 1.016 92 N CA 2.214 54.908 53.050 -0.593 0.000 0.863 92 N CB -1.628 36.221 38.487 -1.063 0.000 0.983 92 N HN 0.637 nan 8.380 nan 0.000 0.429 93 T N 1.320 115.647 114.554 -0.378 0.000 2.708 93 T HA -0.101 4.396 4.350 0.245 0.000 0.266 93 T C 1.567 176.174 174.700 -0.155 0.000 1.037 93 T CA 1.566 63.525 62.100 -0.236 0.000 1.146 93 T CB -0.197 68.581 68.868 -0.150 0.000 0.865 93 T HN 0.437 nan 8.240 nan 0.000 0.435 94 E N 0.405 120.520 120.200 -0.142 0.000 2.150 94 E HA -0.016 4.482 4.350 0.245 0.000 0.193 94 E C 2.203 178.727 176.600 -0.127 0.000 0.985 94 E CA 0.721 57.050 56.400 -0.120 0.000 0.814 94 E CB -0.229 29.409 29.700 -0.103 0.000 0.752 94 E HN 0.483 nan 8.360 nan 0.000 0.466 95 I N 1.200 121.694 120.570 -0.126 0.000 2.252 95 I HA -0.301 4.016 4.170 0.245 0.000 0.245 95 I C 2.816 178.932 176.117 -0.002 0.000 1.102 95 I CA 1.160 62.424 61.300 -0.060 0.000 1.385 95 I CB -0.236 37.764 38.000 -0.001 0.000 1.064 95 I HN 0.135 nan 8.210 nan 0.000 0.414 96 Q N 1.075 120.901 119.800 0.043 0.000 2.096 96 Q HA -0.277 4.210 4.340 0.245 0.000 0.204 96 Q C 2.386 178.380 176.000 -0.010 0.000 0.982 96 Q CA 1.721 57.565 55.803 0.069 0.000 0.850 96 Q CB -0.039 28.701 28.738 0.005 0.000 0.901 96 Q HN 0.350 nan 8.270 nan 0.000 0.422 97 R N -0.638 119.825 120.500 -0.062 0.000 2.066 97 R HA -0.104 4.383 4.340 0.245 0.000 0.232 97 R C 2.169 178.310 176.300 -0.265 0.000 1.131 97 R CA 1.438 57.477 56.100 -0.101 0.000 0.955 97 R CB -0.070 30.169 30.300 -0.101 0.000 0.851 97 R HN 0.184 nan 8.270 nan 0.000 0.432 98 V N 1.279 121.010 119.914 -0.304 0.000 2.427 98 V HA -0.192 4.075 4.120 0.245 0.000 0.248 98 V C 2.418 178.317 176.094 -0.324 0.000 1.051 98 V CA 1.506 63.528 62.300 -0.463 0.000 1.048 98 V CB -0.466 31.066 31.823 -0.486 0.000 0.666 98 V HN 0.305 nan 8.190 nan 0.000 0.456 99 R N 0.599 120.992 120.500 -0.179 0.000 2.115 99 R HA -0.041 4.446 4.340 0.245 0.000 0.230 99 R C 2.436 178.673 176.300 -0.105 0.000 1.111 99 R CA 1.314 57.347 56.100 -0.112 0.000 0.976 99 R CB -1.359 28.908 30.300 -0.055 0.000 0.870 99 R HN 0.555 nan 8.270 nan 0.000 0.445 100 G N 2.058 110.800 108.800 -0.097 0.000 2.442 100 G HA2 -0.211 3.896 3.960 0.245 0.000 0.219 100 G HA3 -0.211 3.896 3.960 0.245 0.000 0.219 100 G C 1.410 176.256 174.900 -0.088 0.000 1.141 100 G CA 0.835 45.917 45.100 -0.031 0.000 0.763 100 G HN 0.499 nan 8.290 nan 0.000 0.554 101 I N -2.298 118.093 120.570 -0.299 0.000 3.680 101 I HA 0.472 4.789 4.170 0.245 0.000 0.306 101 I C 1.397 177.392 176.117 -0.205 0.000 1.260 101 I CA 0.410 61.495 61.300 -0.358 0.000 1.201 101 I CB -0.220 37.379 38.000 -0.668 0.000 1.009 101 I HN 0.202 nan 8.210 nan 0.000 0.467 102 G N 1.146 109.862 108.800 -0.140 0.000 2.132 102 G HA2 -0.205 3.903 3.960 0.245 0.000 0.234 102 G HA3 -0.205 3.903 3.960 0.245 0.000 0.234 102 G C 0.070 174.918 174.900 -0.088 0.000 0.989 102 G CA 0.034 45.080 45.100 -0.089 0.000 0.676 102 G HN 0.301 nan 8.290 nan 0.000 0.522 103 V N 3.086 122.925 119.914 -0.125 0.000 2.530 103 V HA 0.435 4.702 4.120 0.245 0.000 0.282 103 V C -0.897 175.175 176.094 -0.037 0.000 1.048 103 V CA -1.113 61.142 62.300 -0.075 0.000 0.997 103 V CB 1.409 33.170 31.823 -0.104 0.000 0.987 103 V HN 0.289 nan 8.190 nan 0.000 0.477 104 P HA 0.175 nan 4.420 nan 0.000 0.271 104 P C -2.136 175.185 177.300 0.035 0.000 1.218 104 P CA -1.593 61.513 63.100 0.010 0.000 0.780 104 P CB 0.630 32.341 31.700 0.018 0.000 0.901 105 P HA -0.181 nan 4.420 nan 0.000 0.218 105 P C 0.864 178.225 177.300 0.101 0.000 1.146 105 P CA 1.635 64.768 63.100 0.055 0.000 0.813 105 P CB 0.061 31.781 31.700 0.034 0.000 0.778 106 E N 0.424 120.684 120.200 0.100 0.000 2.268 106 E HA -0.090 4.407 4.350 0.245 0.000 0.195 106 E C 1.528 178.252 176.600 0.207 0.000 0.995 106 E CA 0.894 57.375 56.400 0.135 0.000 0.836 106 E CB -0.552 29.212 29.700 0.107 0.000 0.763 106 E HN 0.364 nan 8.360 nan 0.000 0.491 107 K N 0.393 120.894 120.400 0.169 0.000 2.469 107 K HA 0.223 4.691 4.320 0.245 0.000 0.201 107 K C -0.222 176.554 176.600 0.294 0.000 1.028 107 K CA 0.079 56.458 56.287 0.153 0.000 1.170 107 K CB 0.300 32.805 32.500 0.007 0.000 0.874 107 K HN 0.130 nan 8.250 nan 0.000 0.507 108 I N 1.381 122.159 120.570 0.348 0.000 2.465 108 I HA 0.350 4.668 4.170 0.245 0.000 0.291 108 I C -0.497 175.797 176.117 0.294 0.000 1.014 108 I CA -0.893 60.608 61.300 0.335 0.000 1.093 108 I CB 1.913 40.022 38.000 0.181 0.000 1.267 108 I HN -0.124 nan 8.210 nan 0.000 0.431 109 I N 5.798 126.527 120.570 0.265 0.000 2.418 109 I HA 0.183 4.500 4.170 0.245 0.000 0.287 109 I C -0.976 175.246 176.117 0.174 0.000 1.008 109 I CA -0.820 60.543 61.300 0.106 0.000 1.104 109 I CB 1.758 39.682 38.000 -0.125 0.000 1.264 109 I HN 0.466 nan 8.210 nan 0.000 0.438 110 Y N 6.750 127.070 120.300 0.032 0.000 2.568 110 Y HA 0.382 5.079 4.550 0.245 0.000 0.338 110 Y C 0.742 176.636 175.900 -0.010 0.000 1.245 110 Y CA -1.529 56.593 58.100 0.036 0.000 1.667 110 Y CB 0.452 38.956 38.460 0.072 0.000 1.568 110 Y HN 0.606 nan 8.280 nan 0.000 0.471 111 A N 4.706 127.649 122.820 0.204 0.000 2.648 111 A HA 0.084 4.552 4.320 0.245 0.000 0.269 111 A C 0.505 178.049 177.584 -0.067 0.000 1.392 111 A CA -0.357 51.688 52.037 0.013 0.000 1.019 111 A CB -1.027 17.945 19.000 -0.046 0.000 1.009 111 A HN 0.792 nan 8.150 nan 0.000 0.565 112 N N 0.446 119.126 118.700 -0.033 0.000 2.469 112 N HA 0.331 5.219 4.740 0.245 0.000 0.253 112 N C -2.176 173.196 175.510 -0.231 0.000 0.970 112 N CA -1.963 51.004 53.050 -0.138 0.000 0.940 112 N CB 1.669 40.205 38.487 0.081 0.000 1.128 112 N HN -0.105 nan 8.380 nan 0.000 0.503 113 P HA -0.032 nan 4.420 nan 0.000 0.219 113 P C -0.464 176.831 177.300 -0.007 0.000 1.146 113 P CA 0.763 63.767 63.100 -0.160 0.000 0.808 113 P CB 0.239 31.812 31.700 -0.211 0.000 0.779 114 C N 0.640 119.961 119.300 0.035 0.000 2.653 114 C HA 0.340 4.947 4.460 0.245 0.000 0.291 114 C C 0.192 175.199 174.990 0.029 0.000 1.064 114 C CA -1.019 58.048 59.018 0.082 0.000 1.469 114 C CB -0.350 27.505 27.740 0.192 0.000 1.861 114 C HN 0.106 nan 8.230 nan 0.000 0.434 115 K N 1.546 121.925 120.400 -0.035 0.000 2.143 115 K HA 0.392 4.859 4.320 0.245 0.000 0.272 115 K C 0.046 176.628 176.600 -0.030 0.000 1.001 115 K CA -0.231 56.033 56.287 -0.038 0.000 0.915 115 K CB 1.303 33.711 32.500 -0.153 0.000 1.047 115 K HN 0.684 nan 8.250 nan 0.000 0.458 116 Q N 2.940 122.684 119.800 -0.093 0.000 2.337 116 Q HA 0.023 4.510 4.340 0.245 0.000 0.270 116 Q C 0.696 176.693 176.000 -0.005 0.000 1.002 116 Q CA 0.051 55.771 55.803 -0.139 0.000 0.888 116 Q CB 0.656 29.138 28.738 -0.428 0.000 1.222 116 Q HN 0.676 nan 8.270 nan 0.000 0.400 117 I N 2.296 122.879 120.570 0.021 0.000 2.151 117 I HA -0.376 3.942 4.170 0.245 0.000 0.243 117 I C 2.252 178.444 176.117 0.125 0.000 1.080 117 I CA 1.865 63.205 61.300 0.066 0.000 1.339 117 I CB -0.418 37.609 38.000 0.045 0.000 1.039 117 I HN 0.853 nan 8.210 nan 0.000 0.409 118 S N -0.355 115.433 115.700 0.146 0.000 2.419 118 S HA -0.235 4.382 4.470 0.245 0.000 0.233 118 S C 1.815 176.604 174.600 0.316 0.000 1.016 118 S CA 1.193 59.513 58.200 0.200 0.000 0.974 118 S CB -0.605 62.709 63.200 0.189 0.000 0.786 118 S HN 0.469 nan 8.310 nan 0.000 0.492 119 H N 1.387 120.541 119.070 0.140 0.000 2.395 119 H HA 0.299 5.002 4.556 0.245 0.000 0.299 119 H C 1.987 177.515 175.328 0.334 0.000 1.070 119 H CA 1.075 57.250 56.048 0.212 0.000 1.356 119 H CB -0.472 29.432 29.762 0.237 0.000 1.401 119 H HN 0.385 nan 8.280 nan 0.000 0.524 120 I N 0.099 120.909 120.570 0.400 0.000 2.226 120 I HA -0.267 4.051 4.170 0.245 0.000 0.245 120 I C 2.661 178.895 176.117 0.196 0.000 1.100 120 I CA 1.163 62.653 61.300 0.317 0.000 1.374 120 I CB -0.208 37.892 38.000 0.168 0.000 1.057 120 I HN 0.144 nan 8.210 nan 0.000 0.413 121 R N 0.106 120.696 120.500 0.149 0.000 2.091 121 R HA -0.264 4.224 4.340 0.245 0.000 0.238 121 R C 2.520 178.846 176.300 0.043 0.000 1.136 121 R CA 1.891 58.026 56.100 0.058 0.000 0.959 121 R CB -0.463 29.884 30.300 0.078 0.000 0.856 121 R HN 0.320 nan 8.270 nan 0.000 0.437 122 Y N 0.522 120.831 120.300 0.015 0.000 2.145 122 Y HA -0.209 4.489 4.550 0.246 0.000 0.286 122 Y C 2.135 178.010 175.900 -0.041 0.000 1.145 122 Y CA 1.691 59.774 58.100 -0.029 0.000 1.148 122 Y CB -0.537 37.885 38.460 -0.064 0.000 0.981 122 Y HN 0.188 nan 8.280 nan 0.000 0.507 123 A N 0.834 123.708 122.820 0.091 0.000 1.892 123 A HA -0.270 4.197 4.320 0.245 0.000 0.218 123 A C 2.412 179.923 177.584 -0.122 0.000 1.188 123 A CA 2.053 54.110 52.037 0.034 0.000 0.631 123 A CB -0.992 18.203 19.000 0.324 0.000 0.822 123 A HN 0.567 nan 8.150 nan 0.000 0.447 124 R N -0.270 120.061 120.500 -0.281 0.000 2.097 124 R HA -0.214 4.273 4.340 0.245 0.000 0.236 124 R C 1.247 177.372 176.300 -0.291 0.000 1.135 124 R CA 2.170 57.924 56.100 -0.575 0.000 0.934 124 R CB -0.573 29.269 30.300 -0.763 0.000 0.846 124 R HN 0.451 nan 8.270 nan 0.000 0.431 125 D N -0.224 120.015 120.400 -0.268 0.000 2.351 125 D HA -0.058 4.729 4.640 0.245 0.000 0.216 125 D C 1.117 177.249 176.300 -0.280 0.000 0.968 125 D CA 0.906 54.764 54.000 -0.237 0.000 0.899 125 D CB 0.119 40.784 40.800 -0.226 0.000 0.907 125 D HN 0.182 nan 8.370 nan 0.000 0.514 126 S N -1.160 114.339 115.700 -0.335 0.000 2.540 126 S HA 0.319 4.936 4.470 0.245 0.000 0.218 126 S C 1.553 176.071 174.600 -0.137 0.000 0.977 126 S CA 0.315 58.338 58.200 -0.296 0.000 0.918 126 S CB 1.021 63.975 63.200 -0.410 0.000 0.806 126 S HN 0.393 nan 8.310 nan 0.000 0.496 127 G N 1.286 110.031 108.800 -0.091 0.000 2.143 127 G HA2 -0.241 3.866 3.960 0.245 0.000 0.249 127 G HA3 -0.241 3.866 3.960 0.245 0.000 0.249 127 G C 0.062 174.991 174.900 0.049 0.000 0.981 127 G CA 0.046 45.139 45.100 -0.011 0.000 0.665 127 G HN 0.418 nan 8.290 nan 0.000 0.528 128 V N 1.252 121.204 119.914 0.063 0.000 2.408 128 V HA 0.389 4.656 4.120 0.245 0.000 0.267 128 V C 0.618 176.876 176.094 0.273 0.000 1.047 128 V CA 0.233 62.619 62.300 0.142 0.000 0.937 128 V CB 1.507 33.408 31.823 0.130 0.000 0.999 128 V HN 0.252 nan 8.190 nan 0.000 0.472 129 D N 2.572 123.095 120.400 0.206 0.000 2.454 129 D HA 0.097 4.884 4.640 0.245 0.000 0.219 129 D C 0.445 176.766 176.300 0.035 0.000 1.081 129 D CA 0.453 54.539 54.000 0.144 0.000 0.867 129 D CB 1.075 41.924 40.800 0.082 0.000 1.054 129 D HN 0.369 nan 8.370 nan 0.000 0.500 130 V N 2.730 122.687 119.914 0.072 0.000 2.408 130 V HA 0.310 4.577 4.120 0.245 0.000 0.267 130 V C 0.278 176.402 176.094 0.051 0.000 1.047 130 V CA 0.188 62.502 62.300 0.022 0.000 0.937 130 V CB 0.827 32.645 31.823 -0.008 0.000 0.999 130 V HN -0.026 nan 8.190 nan 0.000 0.472 131 M N 3.904 123.506 119.600 0.004 0.000 2.619 131 M HA 0.532 5.159 4.480 0.245 0.000 0.297 131 M C -0.040 176.252 176.300 -0.014 0.000 1.229 131 M CA -0.547 54.741 55.300 -0.019 0.000 0.860 131 M CB 2.833 35.378 32.600 -0.092 0.000 1.741 131 M HN 0.665 nan 8.290 nan 0.000 0.462 132 T N -0.880 113.646 114.554 -0.045 0.000 2.936 132 T HA 0.897 5.394 4.350 0.245 0.000 0.282 132 T C -0.693 174.065 174.700 0.097 0.000 1.003 132 T CA -0.566 61.525 62.100 -0.015 0.000 1.005 132 T CB 1.440 70.236 68.868 -0.119 0.000 1.097 132 T HN 0.664 nan 8.240 nan 0.000 0.532 133 F N -0.847 119.031 119.950 -0.120 0.000 2.719 133 F HA 0.621 5.295 4.527 0.245 0.000 0.309 133 F C -1.156 174.616 175.800 -0.048 0.000 1.138 133 F CA -0.986 56.960 58.000 -0.089 0.000 0.943 133 F CB 1.199 40.143 39.000 -0.093 0.000 1.304 133 F HN 0.615 nan 8.300 nan 0.000 0.445 134 D N -0.148 120.261 120.400 0.014 0.000 2.530 134 D HA 0.275 5.062 4.640 0.245 0.000 0.253 134 D C -0.268 176.077 176.300 0.074 0.000 1.338 134 D CA 0.275 54.218 54.000 -0.096 0.000 0.806 134 D CB 0.113 40.908 40.800 -0.008 0.000 1.160 134 D HN 1.014 nan 8.370 nan 0.000 0.514 135 C N -2.169 117.277 119.300 0.244 0.000 3.321 135 C HA 0.654 5.261 4.460 0.245 0.000 0.329 135 C C 1.580 176.707 174.990 0.229 0.000 1.394 135 C CA -0.642 58.502 59.018 0.210 0.000 1.291 135 C CB 1.036 28.861 27.740 0.142 0.000 1.606 135 C HN -0.089 nan 8.230 nan 0.000 0.463 136 V N 1.553 121.557 119.914 0.151 0.000 2.427 136 V HA -0.143 4.124 4.120 0.245 0.000 0.248 136 V C 2.100 178.212 176.094 0.031 0.000 1.051 136 V CA 2.835 65.174 62.300 0.065 0.000 1.048 136 V CB -0.962 30.895 31.823 0.056 0.000 0.666 136 V HN 0.985 nan 8.190 nan 0.000 0.456 137 D N 0.191 120.626 120.400 0.058 0.000 2.149 137 D HA -0.242 4.545 4.640 0.245 0.000 0.198 137 D C 2.090 178.400 176.300 0.016 0.000 0.990 137 D CA 1.350 55.371 54.000 0.036 0.000 0.839 137 D CB -0.200 40.629 40.800 0.048 0.000 0.948 137 D HN 0.448 nan 8.370 nan 0.000 0.460 138 E N 0.407 120.628 120.200 0.035 0.000 2.153 138 E HA -0.093 4.404 4.350 0.245 0.000 0.194 138 E C 1.854 178.409 176.600 -0.075 0.000 0.988 138 E CA 0.646 57.052 56.400 0.011 0.000 0.811 138 E CB -0.147 29.600 29.700 0.079 0.000 0.746 138 E HN 0.310 nan 8.360 nan 0.000 0.466 139 L N 0.308 121.448 121.223 -0.139 0.000 2.093 139 L HA -0.124 4.364 4.340 0.245 0.000 0.208 139 L C 2.229 179.016 176.870 -0.138 0.000 1.085 139 L CA 1.331 56.023 54.840 -0.247 0.000 0.755 139 L CB -0.473 41.380 42.059 -0.342 0.000 0.904 139 L HN 0.216 nan 8.230 nan 0.000 0.435 140 E N 0.220 120.372 120.200 -0.080 0.000 2.153 140 E HA -0.236 4.261 4.350 0.245 0.000 0.194 140 E C 2.120 178.699 176.600 -0.035 0.000 0.988 140 E CA 1.024 57.396 56.400 -0.047 0.000 0.811 140 E CB 0.016 29.704 29.700 -0.021 0.000 0.746 140 E HN 0.415 nan 8.360 nan 0.000 0.466 141 K N 0.492 120.873 120.400 -0.032 0.000 2.031 141 K HA -0.084 4.383 4.320 0.245 0.000 0.205 141 K C 2.221 178.812 176.600 -0.014 0.000 1.049 141 K CA 0.880 57.159 56.287 -0.015 0.000 0.939 141 K CB 0.028 32.523 32.500 -0.009 0.000 0.717 141 K HN -0.038 nan 8.250 nan 0.000 0.438 142 V N 1.460 121.347 119.914 -0.046 0.000 2.287 142 V HA -0.279 3.988 4.120 0.245 0.000 0.248 142 V C 2.338 178.418 176.094 -0.022 0.000 1.053 142 V CA 2.090 64.366 62.300 -0.039 0.000 1.027 142 V CB -0.762 30.986 31.823 -0.125 0.000 0.646 142 V HN 0.371 nan 8.190 nan 0.000 0.447 143 A N -0.489 122.301 122.820 -0.051 0.000 1.978 143 A HA -0.217 4.251 4.320 0.245 0.000 0.220 143 A C 2.210 179.792 177.584 -0.004 0.000 1.170 143 A CA 1.727 53.744 52.037 -0.033 0.000 0.636 143 A CB -0.326 18.647 19.000 -0.044 0.000 0.810 143 A HN 0.453 nan 8.150 nan 0.000 0.448 144 K N -1.176 119.225 120.400 0.002 0.000 2.314 144 K HA 0.063 4.530 4.320 0.245 0.000 0.198 144 K C 1.237 177.854 176.600 0.028 0.000 1.045 144 K CA 1.423 57.718 56.287 0.013 0.000 0.988 144 K CB -0.080 32.426 32.500 0.010 0.000 0.783 144 K HN 0.516 nan 8.250 nan 0.000 0.484 145 T N -1.605 112.976 114.554 0.045 0.000 2.987 145 T HA 0.059 4.557 4.350 0.245 0.000 0.248 145 T C 0.325 175.090 174.700 0.108 0.000 0.997 145 T CA 0.062 62.199 62.100 0.062 0.000 1.013 145 T CB 0.345 69.251 68.868 0.064 0.000 1.077 145 T HN 0.289 nan 8.240 nan 0.000 0.483 146 H N 1.548 120.618 119.070 -0.001 0.000 2.695 146 H HA 0.203 4.906 4.556 0.245 0.000 0.222 146 H C -1.963 173.356 175.328 -0.015 0.000 1.412 146 H CA -1.861 54.187 56.048 0.001 0.000 1.347 146 H CB 1.393 31.162 29.762 0.010 0.000 1.858 146 H HN -0.013 nan 8.280 nan 0.000 0.519 147 P HA -0.219 nan 4.420 nan 0.000 0.217 147 P C 0.632 177.920 177.300 -0.020 0.000 1.148 147 P CA 1.294 64.405 63.100 0.018 0.000 0.834 147 P CB 0.297 32.013 31.700 0.026 0.000 0.783 148 K N -0.818 119.582 120.400 -0.001 0.000 2.410 148 K HA 0.329 4.796 4.320 0.245 0.000 0.200 148 K C 0.868 177.379 176.600 -0.149 0.000 1.023 148 K CA -0.378 55.886 56.287 -0.038 0.000 1.149 148 K CB 0.298 32.811 32.500 0.022 0.000 0.859 148 K HN 0.073 nan 8.250 nan 0.000 0.514 149 A N 1.925 124.511 122.820 -0.390 0.000 2.483 149 A HA 0.029 4.496 4.320 0.245 0.000 0.238 149 A C -0.274 177.168 177.584 -0.237 0.000 1.070 149 A CA 0.207 51.910 52.037 -0.557 0.000 0.770 149 A CB 0.165 18.650 19.000 -0.858 0.000 1.008 149 A HN 0.189 nan 8.150 nan 0.000 0.497 150 K N 2.468 122.779 120.400 -0.148 0.000 2.263 150 K HA 0.287 4.754 4.320 0.245 0.000 0.282 150 K C -0.721 175.837 176.600 -0.071 0.000 1.089 150 K CA -0.195 56.053 56.287 -0.065 0.000 0.907 150 K CB 0.674 33.172 32.500 -0.005 0.000 1.148 150 K HN 0.581 nan 8.250 nan 0.000 0.470 151 M N 2.995 122.554 119.600 -0.068 0.000 2.188 151 M HA 0.227 4.854 4.480 0.245 0.000 0.357 151 M C -0.218 176.160 176.300 0.131 0.000 1.204 151 M CA -0.778 54.530 55.300 0.012 0.000 1.095 151 M CB 1.085 33.597 32.600 -0.147 0.000 1.604 151 M HN 0.179 nan 8.290 nan 0.000 0.464 152 V N 4.937 124.946 119.914 0.158 0.000 2.384 152 V HA 0.317 4.584 4.120 0.245 0.000 0.287 152 V C -0.347 175.647 176.094 -0.167 0.000 1.020 152 V CA -0.967 61.341 62.300 0.014 0.000 0.850 152 V CB 1.783 33.563 31.823 -0.071 0.000 0.987 152 V HN 0.689 nan 8.190 nan 0.000 0.436 153 L N 6.255 127.267 121.223 -0.351 0.000 2.315 153 L HA 0.423 4.910 4.340 0.245 0.000 0.283 153 L C 0.319 176.932 176.870 -0.427 0.000 1.089 153 L CA 0.213 54.564 54.840 -0.815 0.000 0.833 153 L CB 0.417 42.129 42.059 -0.578 0.000 1.170 153 L HN 0.697 nan 8.230 nan 0.000 0.442 154 R N 6.369 126.607 120.500 -0.438 0.000 2.221 154 R HA 0.528 5.015 4.340 0.245 0.000 0.327 154 R C -0.413 175.821 176.300 -0.111 0.000 1.033 154 R CA -0.530 55.455 56.100 -0.191 0.000 0.887 154 R CB 0.421 30.624 30.300 -0.162 0.000 1.057 154 R HN 0.828 nan 8.270 nan 0.000 0.455 155 I N 0.673 121.239 120.570 -0.007 0.000 2.664 155 I HA 0.426 4.743 4.170 0.245 0.000 0.308 155 I C 0.160 176.303 176.117 0.044 0.000 0.984 155 I CA -0.810 60.499 61.300 0.015 0.000 1.213 155 I CB 1.897 39.919 38.000 0.037 0.000 1.379 155 I HN 0.494 nan 8.210 nan 0.000 0.501 156 S N 2.678 118.389 115.700 0.017 0.000 2.576 156 S HA 0.401 5.019 4.470 0.245 0.000 0.276 156 S C 0.091 174.675 174.600 -0.026 0.000 1.339 156 S CA -0.133 58.074 58.200 0.012 0.000 1.039 156 S CB 0.466 63.664 63.200 -0.004 0.000 0.902 156 S HN 0.804 nan 8.310 nan 0.000 0.516 169 K N 0.242 120.532 120.400 -0.183 0.000 2.076 169 K HA 0.202 4.669 4.320 0.245 0.000 0.204 169 K C 0.183 176.439 176.600 -0.574 0.000 1.051 169 K CA 1.417 57.438 56.287 -0.444 0.000 0.949 169 K CB 0.106 32.218 32.500 -0.646 0.000 0.726 169 K HN 0.475 nan 8.250 nan 0.000 0.443 170 F N -0.890 119.059 119.950 -0.001 0.000 2.613 170 F HA 0.480 5.153 4.527 0.244 0.000 0.314 170 F C -0.184 175.611 175.800 -0.008 0.000 1.075 170 F CA -0.509 57.487 58.000 -0.006 0.000 0.945 170 F CB 2.648 41.645 39.000 -0.006 0.000 1.310 170 F HN 0.125 nan 8.300 nan 0.000 0.467 171 G N 1.199 110.119 108.800 0.201 0.000 3.355 171 G HA2 0.376 4.484 3.960 0.245 0.000 0.686 171 G HA3 0.376 4.484 3.960 0.245 0.000 0.686 171 G C -1.193 173.730 174.900 0.039 0.000 1.097 171 G CA -0.770 44.381 45.100 0.084 0.000 0.881 171 G HN 1.059 nan 8.290 nan 0.000 0.550 172 A N 2.812 125.632 122.820 -0.001 0.000 2.340 172 A HA 0.749 5.216 4.320 0.245 0.000 0.268 172 A C 0.788 178.372 177.584 0.001 0.000 1.100 172 A CA -0.108 51.930 52.037 0.002 0.000 0.803 172 A CB 0.564 19.551 19.000 -0.021 0.000 1.043 172 A HN 0.797 nan 8.150 nan 0.000 0.488 173 K N 1.317 121.720 120.400 0.005 0.000 2.237 173 K HA 0.243 4.710 4.320 0.245 0.000 0.270 173 K C 1.023 177.620 176.600 -0.005 0.000 1.015 173 K CA -0.508 55.774 56.287 -0.009 0.000 0.949 173 K CB 1.214 33.706 32.500 -0.014 0.000 0.976 173 K HN 0.416 nan 8.250 nan 0.000 0.472 174 V N 2.599 122.499 119.914 -0.022 0.000 2.324 174 V HA -0.272 3.996 4.120 0.245 0.000 0.250 174 V C 1.586 177.677 176.094 -0.005 0.000 1.060 174 V CA 1.881 64.171 62.300 -0.015 0.000 1.042 174 V CB -0.556 31.228 31.823 -0.064 0.000 0.650 174 V HN 0.733 nan 8.190 nan 0.000 0.450 175 E N 0.251 120.436 120.200 -0.025 0.000 2.209 175 E HA -0.195 4.302 4.350 0.245 0.000 0.196 175 E C 1.646 178.263 176.600 0.029 0.000 0.993 175 E CA 1.377 57.771 56.400 -0.011 0.000 0.819 175 E CB -0.298 29.385 29.700 -0.028 0.000 0.745 175 E HN 0.628 nan 8.360 nan 0.000 0.477 176 D N -1.266 119.160 120.400 0.043 0.000 2.350 176 D HA 0.036 4.824 4.640 0.245 0.000 0.213 176 D C 1.154 177.536 176.300 0.137 0.000 1.031 176 D CA 0.121 54.176 54.000 0.092 0.000 0.861 176 D CB -0.185 40.666 40.800 0.086 0.000 0.926 176 D HN 0.201 nan 8.370 nan 0.000 0.520 177 C N 0.723 120.080 119.300 0.094 0.000 2.422 177 C HA -0.073 4.534 4.460 0.245 0.000 0.279 177 C C 2.653 177.713 174.990 0.117 0.000 1.305 177 C CA 0.366 59.439 59.018 0.091 0.000 1.757 177 C CB -0.662 27.117 27.740 0.065 0.000 1.962 177 C HN 0.362 nan 8.230 nan 0.000 0.499 178 R N 0.201 120.783 120.500 0.135 0.000 2.080 178 R HA -0.183 4.305 4.340 0.245 0.000 0.236 178 R C 2.153 178.552 176.300 0.165 0.000 1.137 178 R CA 1.993 58.180 56.100 0.144 0.000 0.943 178 R CB -0.675 29.709 30.300 0.140 0.000 0.846 178 R HN 0.464 nan 8.270 nan 0.000 0.431 179 F N 1.212 121.199 119.950 0.062 0.000 2.126 179 F HA -0.154 4.520 4.527 0.245 0.000 0.299 179 F C 1.849 177.694 175.800 0.074 0.000 1.096 179 F CA 1.560 59.596 58.000 0.060 0.000 1.255 179 F CB -0.200 38.826 39.000 0.045 0.000 0.997 179 F HN 0.027 nan 8.300 nan 0.000 0.479 180 I N -0.162 120.436 120.570 0.046 0.000 2.226 180 I HA -0.327 3.990 4.170 0.245 0.000 0.245 180 I C 2.380 178.471 176.117 -0.044 0.000 1.100 180 I CA 1.254 62.541 61.300 -0.023 0.000 1.374 180 I CB -0.538 37.543 38.000 0.134 0.000 1.057 180 I HN 0.178 nan 8.210 nan 0.000 0.413 181 L N 0.216 121.449 121.223 0.018 0.000 2.093 181 L HA -0.197 4.290 4.340 0.245 0.000 0.208 181 L C 2.460 179.409 176.870 0.131 0.000 1.085 181 L CA 1.378 56.245 54.840 0.044 0.000 0.755 181 L CB -0.509 41.612 42.059 0.103 0.000 0.904 181 L HN 0.267 nan 8.230 nan 0.000 0.435 182 E N -0.564 119.653 120.200 0.027 0.000 2.072 182 E HA -0.221 4.276 4.350 0.245 0.000 0.191 182 E C 2.273 178.821 176.600 -0.087 0.000 0.985 182 E CA 0.826 57.224 56.400 -0.004 0.000 0.801 182 E CB 0.025 29.704 29.700 -0.035 0.000 0.750 182 E HN 0.442 nan 8.360 nan 0.000 0.452 183 Q N 0.044 119.689 119.800 -0.258 0.000 2.119 183 Q HA -0.082 4.405 4.340 0.245 0.000 0.201 183 Q C 2.218 178.151 176.000 -0.111 0.000 0.972 183 Q CA 1.201 56.852 55.803 -0.252 0.000 0.847 183 Q CB -0.242 28.249 28.738 -0.412 0.000 0.903 183 Q HN 0.246 nan 8.270 nan 0.000 0.433 184 A N 1.287 124.067 122.820 -0.068 0.000 1.933 184 A HA -0.210 4.258 4.320 0.245 0.000 0.218 184 A C 2.145 179.806 177.584 0.129 0.000 1.175 184 A CA 1.896 53.907 52.037 -0.044 0.000 0.628 184 A CB -0.300 18.610 19.000 -0.150 0.000 0.814 184 A HN 0.147 nan 8.150 nan 0.000 0.444 185 K N 0.424 120.979 120.400 0.259 0.000 2.057 185 K HA -0.070 4.397 4.320 0.245 0.000 0.207 185 K C 1.795 178.412 176.600 0.028 0.000 1.049 185 K CA 1.850 58.228 56.287 0.152 0.000 0.931 185 K CB -0.321 32.193 32.500 0.024 0.000 0.714 185 K HN 0.492 nan 8.250 nan 0.000 0.440 186 K N -0.127 120.274 120.400 0.000 0.000 2.147 186 K HA -0.031 4.436 4.320 0.245 0.000 0.205 186 K C 1.553 178.139 176.600 -0.022 0.000 1.049 186 K CA 1.172 57.446 56.287 -0.022 0.000 0.936 186 K CB -0.059 32.420 32.500 -0.036 0.000 0.722 186 K HN 0.133 nan 8.250 nan 0.000 0.446 187 L N 0.623 121.830 121.223 -0.027 0.000 2.612 187 L HA 0.056 4.544 4.340 0.245 0.000 0.230 187 L C 0.138 176.993 176.870 -0.025 0.000 1.140 187 L CA -0.246 54.571 54.840 -0.038 0.000 0.896 187 L CB -0.464 41.552 42.059 -0.071 0.000 1.065 187 L HN 0.271 nan 8.230 nan 0.000 0.447 188 N N 0.810 119.509 118.700 -0.001 0.000 2.740 188 N HA -0.200 4.688 4.740 0.245 0.000 0.248 188 N C -0.436 175.084 175.510 0.018 0.000 1.062 188 N CA 0.334 53.390 53.050 0.009 0.000 0.704 188 N CB -0.719 37.764 38.487 -0.008 0.000 0.968 188 N HN 0.066 nan 8.380 nan 0.000 0.547 189 I N 0.363 120.953 120.570 0.034 0.000 2.428 189 I HA 0.130 4.448 4.170 0.245 0.000 0.289 189 I C 0.746 176.913 176.117 0.084 0.000 1.019 189 I CA -0.335 60.953 61.300 -0.020 0.000 1.351 189 I CB 1.104 39.004 38.000 -0.166 0.000 1.412 189 I HN 0.169 nan 8.210 nan 0.000 0.513 190 D N 6.614 127.028 120.400 0.024 0.000 2.508 190 D HA 0.115 4.903 4.640 0.245 0.000 0.224 190 D C -0.410 175.901 176.300 0.017 0.000 1.171 190 D CA -0.167 53.883 54.000 0.084 0.000 1.006 190 D CB 0.170 40.996 40.800 0.043 0.000 1.073 190 D HN 0.112 nan 8.370 nan 0.000 0.513 191 V N 3.460 123.351 119.914 -0.038 0.000 2.470 191 V HA 0.143 4.410 4.120 0.245 0.000 0.276 191 V C 1.662 177.708 176.094 -0.080 0.000 1.040 191 V CA 0.404 62.582 62.300 -0.202 0.000 1.008 191 V CB 0.984 32.387 31.823 -0.700 0.000 0.990 191 V HN 0.664 nan 8.190 nan 0.000 0.477 192 T N 0.618 115.123 114.554 -0.082 0.000 3.040 192 T HA 0.564 5.061 4.350 0.245 0.000 0.266 192 T C 0.519 175.063 174.700 -0.260 0.000 1.005 192 T CA 0.329 62.340 62.100 -0.149 0.000 0.906 192 T CB 0.521 69.275 68.868 -0.189 0.000 1.082 192 T HN 1.063 nan 8.240 nan 0.000 0.531 193 G N 0.169 108.876 108.800 -0.155 0.000 2.340 193 G HA2 0.507 4.614 3.960 0.245 0.000 0.299 193 G HA3 0.507 4.614 3.960 0.245 0.000 0.299 193 G C -2.203 172.704 174.900 0.012 0.000 1.291 193 G CA -0.393 44.676 45.100 -0.051 0.000 0.841 193 G HN 0.296 nan 8.290 nan 0.000 0.500 194 V N 0.339 120.331 119.914 0.130 0.000 2.876 194 V HA 0.888 5.155 4.120 0.245 0.000 0.312 194 V C 0.087 176.192 176.094 0.018 0.000 1.085 194 V CA -0.036 62.320 62.300 0.093 0.000 0.945 194 V CB 1.795 33.776 31.823 0.263 0.000 1.017 194 V HN 1.612 nan 8.190 nan 0.000 0.428 195 S N 2.645 118.333 115.700 -0.020 0.000 2.651 195 S HA 0.976 5.593 4.470 0.245 0.000 0.279 195 S C -1.142 173.477 174.600 0.031 0.000 1.148 195 S CA -0.681 57.455 58.200 -0.106 0.000 0.837 195 S CB 2.516 65.619 63.200 -0.162 0.000 1.138 195 S HN 1.320 nan 8.310 nan 0.000 0.478 196 F N -1.782 118.159 119.950 -0.016 0.000 2.741 196 F HA 0.712 5.386 4.527 0.245 0.000 0.313 196 F C -1.134 174.698 175.800 0.052 0.000 1.153 196 F CA -0.869 57.126 58.000 -0.009 0.000 0.931 196 F CB 1.220 40.194 39.000 -0.042 0.000 1.335 196 F HN 0.966 nan 8.300 nan 0.000 0.460 197 H N 1.611 120.811 119.070 0.217 0.000 3.181 197 H HA 0.408 5.110 4.556 0.243 0.000 0.331 197 H C -0.254 175.102 175.328 0.048 0.000 0.988 197 H CA -0.355 55.736 56.048 0.072 0.000 1.449 197 H CB 2.522 32.287 29.762 0.005 0.000 1.749 197 H HN 0.855 nan 8.280 nan 0.000 0.501 198 V N 2.619 122.280 119.914 -0.422 0.000 2.871 198 V HA 0.345 4.612 4.120 0.245 0.000 0.256 198 V C 0.993 176.771 176.094 -0.527 0.000 1.082 198 V CA 1.209 63.211 62.300 -0.497 0.000 1.105 198 V CB -0.647 30.698 31.823 -0.797 0.000 0.713 198 V HN 1.018 nan 8.190 nan 0.000 0.473 199 G N -0.136 108.122 108.800 -0.904 0.000 2.756 199 G HA2 -0.165 3.942 3.960 0.245 0.000 0.678 199 G HA3 -0.165 3.942 3.960 0.245 0.000 0.678 199 G C 0.180 174.949 174.900 -0.218 0.000 1.349 199 G CA -0.063 44.734 45.100 -0.505 0.000 0.847 199 G HN 0.524 nan 8.290 nan 0.000 0.548 200 S N -0.092 115.590 115.700 -0.030 0.000 2.527 200 S HA 0.223 4.841 4.470 0.245 0.000 0.222 200 S C 1.879 176.498 174.600 0.031 0.000 0.985 200 S CA 1.149 59.377 58.200 0.047 0.000 0.921 200 S CB 0.175 63.449 63.200 0.123 0.000 0.772 200 S HN 1.674 nan 8.310 nan 0.000 0.529 201 G N 1.637 110.430 108.800 -0.013 0.000 3.401 201 G HA2 0.328 4.435 3.960 0.245 0.000 0.251 201 G HA3 0.328 4.435 3.960 0.245 0.000 0.251 201 G C -0.379 174.506 174.900 -0.025 0.000 0.960 201 G CA -0.183 44.905 45.100 -0.020 0.000 1.900 201 G HN 0.253 nan 8.290 nan 0.000 0.645 202 S N -0.422 115.281 115.700 0.005 0.000 2.473 202 S HA 0.432 5.049 4.470 0.245 0.000 0.307 202 S C 1.198 175.823 174.600 0.042 0.000 1.094 202 S CA -0.509 57.699 58.200 0.012 0.000 1.070 202 S CB 1.768 64.988 63.200 0.032 0.000 1.019 202 S HN 0.485 nan 8.310 nan 0.000 0.480 203 T N -1.707 112.864 114.554 0.028 0.000 3.022 203 T HA 0.202 4.700 4.350 0.245 0.000 0.250 203 T C -0.071 174.654 174.700 0.041 0.000 1.060 203 T CA -0.031 62.090 62.100 0.035 0.000 1.013 203 T CB 0.045 68.925 68.868 0.020 0.000 0.982 203 T HN 0.472 nan 8.240 nan 0.000 0.508 204 D N 0.160 120.585 120.400 0.043 0.000 2.879 204 D HA 0.625 5.412 4.640 0.245 0.000 0.236 204 D C 0.485 176.836 176.300 0.086 0.000 1.171 204 D CA -0.630 53.400 54.000 0.049 0.000 0.868 204 D CB 2.068 42.884 40.800 0.026 0.000 1.598 204 D HN 0.011 nan 8.370 nan 0.000 0.497 205 A N 2.206 125.091 122.820 0.109 0.000 2.206 205 A HA -0.012 4.455 4.320 0.245 0.000 0.211 205 A C 1.840 179.532 177.584 0.180 0.000 1.158 205 A CA 1.196 53.346 52.037 0.189 0.000 0.761 205 A CB -0.443 18.624 19.000 0.112 0.000 0.801 205 A HN 0.563 nan 8.150 nan 0.000 0.473 206 S N -0.520 115.235 115.700 0.091 0.000 2.419 206 S HA -0.170 4.447 4.470 0.245 0.000 0.235 206 S C 1.711 176.329 174.600 0.030 0.000 1.019 206 S CA 1.893 60.127 58.200 0.058 0.000 0.982 206 S CB -1.131 62.084 63.200 0.025 0.000 0.789 206 S HN 0.469 nan 8.310 nan 0.000 0.490 207 T N 1.586 116.141 114.554 0.003 0.000 2.759 207 T HA -0.015 4.482 4.350 0.245 0.000 0.269 207 T C 1.178 175.759 174.700 -0.198 0.000 1.042 207 T CA 1.563 63.588 62.100 -0.125 0.000 1.140 207 T CB -0.558 68.194 68.868 -0.193 0.000 0.864 207 T HN 0.485 nan 8.240 nan 0.000 0.455 208 F N 1.402 121.306 119.950 -0.077 0.000 2.186 208 F HA 0.096 4.769 4.527 0.243 0.000 0.299 208 F C 2.604 178.347 175.800 -0.094 0.000 1.090 208 F CA 0.729 58.696 58.000 -0.055 0.000 1.307 208 F CB -0.651 38.381 39.000 0.054 0.000 1.019 208 F HN 0.117 nan 8.300 nan 0.000 0.489 209 A N -0.437 122.464 122.820 0.134 0.000 1.877 209 A HA -0.271 4.196 4.320 0.245 0.000 0.216 209 A C 2.073 179.634 177.584 -0.038 0.000 1.186 209 A CA 1.847 53.930 52.037 0.076 0.000 0.620 209 A CB -0.905 18.147 19.000 0.087 0.000 0.822 209 A HN 0.355 nan 8.150 nan 0.000 0.443 210 Q N 0.101 119.851 119.800 -0.084 0.000 2.096 210 Q HA -0.090 4.398 4.340 0.245 0.000 0.204 210 Q C 1.990 177.839 176.000 -0.252 0.000 0.982 210 Q CA 2.461 58.181 55.803 -0.137 0.000 0.850 210 Q CB -0.689 27.971 28.738 -0.130 0.000 0.901 210 Q HN 0.552 nan 8.270 nan 0.000 0.422 211 A N -0.210 122.349 122.820 -0.435 0.000 1.969 211 A HA -0.079 4.388 4.320 0.245 0.000 0.218 211 A C 2.147 179.314 177.584 -0.696 0.000 1.169 211 A CA 1.317 52.868 52.037 -0.810 0.000 0.635 211 A CB -0.590 17.418 19.000 -1.653 0.000 0.810 211 A HN 0.474 nan 8.150 nan 0.000 0.445 212 I N -1.050 119.290 120.570 -0.383 0.000 2.286 212 I HA -0.179 4.138 4.170 0.245 0.000 0.245 212 I C 2.828 178.894 176.117 -0.084 0.000 1.104 212 I CA 1.327 62.608 61.300 -0.031 0.000 1.397 212 I CB -0.182 37.903 38.000 0.141 0.000 1.072 212 I HN 0.397 nan 8.210 nan 0.000 0.417 213 S N 0.732 116.224 115.700 -0.347 0.000 2.348 213 S HA -0.236 4.381 4.470 0.245 0.000 0.221 213 S C 1.742 176.311 174.600 -0.051 0.000 1.033 213 S CA 1.959 59.818 58.200 -0.568 0.000 1.010 213 S CB -0.297 62.686 63.200 -0.363 0.000 0.891 213 S HN 0.363 nan 8.310 nan 0.000 0.442 214 D N 0.924 121.322 120.400 -0.004 0.000 2.149 214 D HA -0.037 4.750 4.640 0.245 0.000 0.198 214 D C 2.200 178.612 176.300 0.187 0.000 0.990 214 D CA 1.209 55.271 54.000 0.103 0.000 0.839 214 D CB -0.598 40.169 40.800 -0.055 0.000 0.948 214 D HN 0.392 nan 8.370 nan 0.000 0.460 215 S N 0.163 115.957 115.700 0.157 0.000 2.402 215 S HA -0.146 4.471 4.470 0.245 0.000 0.229 215 S C 1.859 176.702 174.600 0.405 0.000 1.021 215 S CA 0.711 59.092 58.200 0.302 0.000 0.974 215 S CB 0.078 63.486 63.200 0.347 0.000 0.800 215 S HN 0.096 nan 8.310 nan 0.000 0.484 216 R N 1.174 121.832 120.500 0.263 0.000 2.075 216 R HA 0.046 4.533 4.340 0.245 0.000 0.232 216 R C 1.636 177.954 176.300 0.031 0.000 1.126 216 R CA 1.418 57.504 56.100 -0.024 0.000 0.963 216 R CB -0.939 29.194 30.300 -0.278 0.000 0.858 216 R HN 0.391 nan 8.270 nan 0.000 0.435 217 F N -0.662 119.329 119.950 0.068 0.000 2.126 217 F HA -0.201 4.473 4.527 0.245 0.000 0.299 217 F C 2.257 178.124 175.800 0.112 0.000 1.096 217 F CA 1.520 59.562 58.000 0.070 0.000 1.255 217 F CB -0.334 38.688 39.000 0.037 0.000 0.997 217 F HN -0.138 nan 8.300 nan 0.000 0.479 218 V N -1.337 118.773 119.914 0.326 0.000 2.591 218 V HA -0.245 4.022 4.120 0.245 0.000 0.249 218 V C 2.021 178.270 176.094 0.259 0.000 1.053 218 V CA 1.169 63.618 62.300 0.247 0.000 1.068 218 V CB -0.737 31.203 31.823 0.194 0.000 0.689 218 V HN 0.203 nan 8.190 nan 0.000 0.462 219 F N 1.583 121.621 119.950 0.146 0.000 2.095 219 F HA -0.197 4.477 4.527 0.245 0.000 0.298 219 F C 2.213 178.070 175.800 0.095 0.000 1.104 219 F CA 2.037 60.123 58.000 0.144 0.000 1.232 219 F CB -0.286 38.836 39.000 0.203 0.000 0.987 219 F HN 0.231 nan 8.300 nan 0.000 0.475 220 D N -0.413 120.128 120.400 0.235 0.000 2.144 220 D HA -0.195 4.592 4.640 0.245 0.000 0.199 220 D C 2.406 178.768 176.300 0.103 0.000 0.984 220 D CA 1.382 55.453 54.000 0.119 0.000 0.834 220 D CB -0.408 40.417 40.800 0.041 0.000 0.955 220 D HN 0.304 nan 8.370 nan 0.000 0.465 221 M N 0.176 119.855 119.600 0.131 0.000 2.159 221 M HA -0.055 4.572 4.480 0.245 0.000 0.263 221 M C 2.264 178.649 176.300 0.142 0.000 1.063 221 M CA 1.563 56.942 55.300 0.131 0.000 1.110 221 M CB -0.384 32.303 32.600 0.145 0.000 1.374 221 M HN 0.039 nan 8.290 nan 0.000 0.411 222 G N -0.344 108.529 108.800 0.123 0.000 2.402 222 G HA2 -0.161 3.947 3.960 0.245 0.000 0.216 222 G HA3 -0.161 3.947 3.960 0.245 0.000 0.216 222 G C 1.454 176.475 174.900 0.201 0.000 1.162 222 G CA 1.310 46.521 45.100 0.184 0.000 0.777 222 G HN 0.358 nan 8.290 nan 0.000 0.539 223 T N 0.440 115.034 114.554 0.066 0.000 2.746 223 T HA -0.089 4.408 4.350 0.245 0.000 0.267 223 T C 2.090 176.817 174.700 0.045 0.000 1.039 223 T CA 1.400 63.525 62.100 0.041 0.000 1.142 223 T CB -0.183 68.700 68.868 0.025 0.000 0.866 223 T HN 0.490 nan 8.240 nan 0.000 0.444 224 E N 0.573 120.807 120.200 0.058 0.000 2.118 224 E HA -0.137 4.361 4.350 0.245 0.000 0.195 224 E C 1.597 178.212 176.600 0.025 0.000 0.992 224 E CA 0.842 57.267 56.400 0.042 0.000 0.804 224 E CB -0.043 29.692 29.700 0.057 0.000 0.741 224 E HN 0.278 nan 8.360 nan 0.000 0.458 225 L N -0.163 121.093 121.223 0.056 0.000 2.610 225 L HA 0.067 4.554 4.340 0.245 0.000 0.232 225 L C 1.558 178.301 176.870 -0.211 0.000 1.149 225 L CA 1.414 56.242 54.840 -0.020 0.000 0.872 225 L CB -0.510 41.620 42.059 0.118 0.000 0.992 225 L HN 0.478 nan 8.230 nan 0.000 0.447 226 G N -0.723 107.995 108.800 -0.135 0.000 2.141 226 G HA2 -0.282 3.825 3.960 0.245 0.000 0.231 226 G HA3 -0.282 3.825 3.960 0.245 0.000 0.231 226 G C 0.157 174.915 174.900 -0.238 0.000 0.984 226 G CA -0.382 44.603 45.100 -0.192 0.000 0.660 226 G HN 0.241 nan 8.290 nan 0.000 0.525 227 F N 0.351 120.283 119.950 -0.031 0.000 2.380 227 F HA 0.492 5.166 4.527 0.246 0.000 0.325 227 F C 0.975 176.751 175.800 -0.040 0.000 1.136 227 F CA -0.538 57.441 58.000 -0.035 0.000 1.171 227 F CB 0.789 39.762 39.000 -0.044 0.000 1.230 227 F HN 0.038 nan 8.300 nan 0.000 0.554 228 N N 3.046 121.866 118.700 0.200 0.000 2.807 228 N HA 0.096 4.983 4.740 0.245 0.000 0.259 228 N C -1.083 174.524 175.510 0.162 0.000 1.149 228 N CA -0.253 52.887 53.050 0.150 0.000 1.042 228 N CB -0.059 38.519 38.487 0.151 0.000 1.367 228 N HN 0.314 nan 8.380 nan 0.000 0.516 229 M N 3.824 123.399 119.600 -0.041 0.000 2.264 229 M HA 0.092 4.720 4.480 0.245 0.000 0.340 229 M C 0.543 176.749 176.300 -0.156 0.000 1.420 229 M CA 0.049 55.116 55.300 -0.388 0.000 1.254 229 M CB -0.218 31.745 32.600 -1.062 0.000 1.575 229 M HN 0.517 nan 8.290 nan 0.000 0.452 230 H N 2.184 121.275 119.070 0.036 0.000 3.230 230 H HA 0.479 5.182 4.556 0.245 0.000 0.259 230 H C -0.544 174.968 175.328 0.307 0.000 1.195 230 H CA -0.156 56.048 56.048 0.260 0.000 1.112 230 H CB 0.573 30.421 29.762 0.144 0.000 1.638 230 H HN 0.516 nan 8.280 nan 0.000 0.624 231 I N 2.028 122.632 120.570 0.057 0.000 2.466 231 I HA 0.249 4.566 4.170 0.245 0.000 0.289 231 I C -1.312 174.879 176.117 0.124 0.000 1.026 231 I CA -1.189 60.124 61.300 0.021 0.000 1.078 231 I CB 2.919 40.815 38.000 -0.174 0.000 1.249 231 I HN -0.038 nan 8.210 nan 0.000 0.429 232 L N 6.331 127.527 121.223 -0.046 0.000 2.325 232 L HA 0.553 5.040 4.340 0.245 0.000 0.281 232 L C -1.035 175.711 176.870 -0.207 0.000 1.004 232 L CA 0.049 54.763 54.840 -0.210 0.000 0.823 232 L CB 1.404 43.083 42.059 -0.634 0.000 1.236 232 L HN 0.453 nan 8.230 nan 0.000 0.415 233 D N 5.150 125.416 120.400 -0.223 0.000 2.441 233 D HA 0.222 5.009 4.640 0.245 0.000 0.231 233 D C 0.910 176.920 176.300 -0.483 0.000 1.073 233 D CA -0.333 53.513 54.000 -0.256 0.000 0.850 233 D CB 1.005 41.671 40.800 -0.224 0.000 1.062 233 D HN 0.679 nan 8.370 nan 0.000 0.524 234 I N 1.082 121.390 120.570 -0.437 0.000 3.735 234 I HA 0.335 4.653 4.170 0.245 0.000 0.310 234 I C 1.072 176.893 176.117 -0.493 0.000 1.270 234 I CA -0.136 60.661 61.300 -0.838 0.000 1.207 234 I CB -0.427 37.511 38.000 -0.103 0.000 1.013 234 I HN 0.429 nan 8.210 nan 0.000 0.452 235 G N 1.269 109.948 108.800 -0.202 0.000 2.552 235 G HA2 -0.152 3.955 3.960 0.245 0.000 0.265 235 G HA3 -0.152 3.955 3.960 0.245 0.000 0.265 235 G C 0.076 175.189 174.900 0.356 0.000 1.234 235 G CA -0.207 44.942 45.100 0.081 0.000 0.944 235 G HN 0.844 nan 8.290 nan 0.000 0.568 236 G N -3.281 105.801 108.800 0.470 0.000 3.257 236 G HA2 0.745 4.852 3.960 0.245 0.000 0.205 236 G HA3 0.745 4.852 3.960 0.245 0.000 0.205 236 G C 1.202 176.092 174.900 -0.017 0.000 1.234 236 G CA 1.085 46.415 45.100 0.383 0.000 0.918 236 G HN 2.572 nan 8.290 nan 0.000 0.602 237 G N -1.977 106.896 108.800 0.122 0.000 2.184 237 G HA2 -0.164 3.943 3.960 0.245 0.000 0.206 237 G HA3 -0.164 3.943 3.960 0.245 0.000 0.206 237 G C 0.187 175.135 174.900 0.080 0.000 0.995 237 G CA 0.019 45.127 45.100 0.013 0.000 0.651 237 G HN 0.630 nan 8.290 nan 0.000 0.511 238 F N 3.105 123.309 119.950 0.424 0.000 2.484 238 F HA 0.439 5.111 4.527 0.242 0.000 0.360 238 F C -0.830 175.195 175.800 0.375 0.000 1.101 238 F CA -1.819 56.432 58.000 0.419 0.000 1.251 238 F CB 0.316 39.587 39.000 0.451 0.000 1.132 238 F HN -0.092 nan 8.300 nan 0.000 0.570 239 P HA 0.058 nan 4.420 nan 0.000 0.268 239 P C 0.283 177.732 177.300 0.249 0.000 1.205 239 P CA 0.006 63.303 63.100 0.328 0.000 0.771 239 P CB 0.990 32.855 31.700 0.276 0.000 0.858 240 G N 1.090 109.970 108.800 0.134 0.000 3.159 240 G HA2 0.102 4.210 3.960 0.245 0.000 0.232 240 G HA3 0.102 4.210 3.960 0.245 0.000 0.232 240 G C 0.088 174.958 174.900 -0.050 0.000 1.116 240 G CA -0.002 45.080 45.100 -0.031 0.000 0.767 240 G HN 0.642 nan 8.290 nan 0.000 0.547 241 T N -2.039 112.531 114.554 0.027 0.000 2.864 241 T HA 0.395 4.892 4.350 0.245 0.000 0.310 241 T C 0.622 175.351 174.700 0.048 0.000 1.040 241 T CA -0.786 61.332 62.100 0.030 0.000 0.977 241 T CB 1.547 70.452 68.868 0.062 0.000 0.976 241 T HN 0.107 nan 8.240 nan 0.000 0.459 242 R N 2.066 122.581 120.500 0.026 0.000 2.437 242 R HA -0.033 4.454 4.340 0.245 0.000 0.210 242 R C 0.996 177.333 176.300 0.062 0.000 1.240 242 R CA 0.892 57.022 56.100 0.050 0.000 1.210 242 R CB -0.300 30.019 30.300 0.031 0.000 0.843 242 R HN 0.794 nan 8.270 nan 0.000 0.485 243 D N -0.734 119.706 120.400 0.067 0.000 2.457 243 D HA 0.026 4.813 4.640 0.245 0.000 0.254 243 D C 0.659 177.005 176.300 0.077 0.000 1.097 243 D CA -0.064 53.976 54.000 0.067 0.000 0.870 243 D CB -0.287 40.551 40.800 0.063 0.000 1.253 243 D HN 0.050 nan 8.370 nan 0.000 0.500 244 A N 2.103 124.977 122.820 0.089 0.000 2.644 244 A HA 0.114 4.581 4.320 0.245 0.000 0.230 244 A C -1.362 176.276 177.584 0.091 0.000 1.080 244 A CA -0.084 52.011 52.037 0.097 0.000 0.773 244 A CB -0.123 18.948 19.000 0.119 0.000 1.007 244 A HN 0.076 nan 8.150 nan 0.000 0.512 245 P HA -0.080 nan 4.420 nan 0.000 0.211 245 P C 0.483 177.831 177.300 0.080 0.000 1.179 245 P CA 0.566 63.710 63.100 0.072 0.000 0.910 245 P CB 0.006 31.745 31.700 0.064 0.000 0.785 246 L N 0.172 121.452 121.223 0.093 0.000 2.363 246 L HA 0.190 4.677 4.340 0.245 0.000 0.286 246 L C 0.172 177.123 176.870 0.135 0.000 1.106 246 L CA -0.496 54.406 54.840 0.103 0.000 0.859 246 L CB -1.055 41.071 42.059 0.112 0.000 1.223 246 L HN -0.272 nan 8.230 nan 0.000 0.446 247 K N 3.041 123.512 120.400 0.118 0.000 2.382 247 K HA 0.007 4.474 4.320 0.245 0.000 0.275 247 K C 0.783 177.497 176.600 0.189 0.000 1.009 247 K CA 0.185 56.562 56.287 0.151 0.000 0.970 247 K CB 0.313 32.875 32.500 0.104 0.000 0.934 247 K HN 0.472 nan 8.250 nan 0.000 0.479 248 F N 2.516 122.530 119.950 0.108 0.000 2.120 248 F HA -0.229 4.448 4.527 0.251 0.000 0.300 248 F C 1.290 177.093 175.800 0.005 0.000 1.095 248 F CA 1.851 59.917 58.000 0.111 0.000 1.249 248 F CB 0.078 39.195 39.000 0.195 0.000 0.995 248 F HN 0.713 nan 8.300 nan 0.000 0.480 249 E N 0.276 120.407 120.200 -0.114 0.000 2.077 249 E HA -0.224 4.273 4.350 0.245 0.000 0.193 249 E C 2.183 178.641 176.600 -0.237 0.000 0.989 249 E CA 1.495 57.734 56.400 -0.267 0.000 0.800 249 E CB -0.470 29.176 29.700 -0.089 0.000 0.746 249 E HN 0.663 nan 8.360 nan 0.000 0.452 250 E N 0.416 120.547 120.200 -0.115 0.000 2.077 250 E HA -0.187 4.311 4.350 0.245 0.000 0.193 250 E C 1.949 178.474 176.600 -0.124 0.000 0.989 250 E CA 1.022 57.370 56.400 -0.086 0.000 0.800 250 E CB -0.097 29.591 29.700 -0.020 0.000 0.746 250 E HN 0.257 nan 8.360 nan 0.000 0.452 251 I N 0.964 121.449 120.570 -0.143 0.000 2.179 251 I HA -0.243 4.074 4.170 0.245 0.000 0.242 251 I C 2.628 178.538 176.117 -0.345 0.000 1.088 251 I CA 0.964 62.147 61.300 -0.195 0.000 1.357 251 I CB -0.401 37.522 38.000 -0.129 0.000 1.051 251 I HN 0.198 nan 8.210 nan 0.000 0.409 252 A N 1.019 123.525 122.820 -0.523 0.000 1.940 252 A HA -0.157 4.310 4.320 0.245 0.000 0.219 252 A C 2.425 179.791 177.584 -0.362 0.000 1.176 252 A CA 2.018 53.695 52.037 -0.600 0.000 0.631 252 A CB -1.424 17.042 19.000 -0.889 0.000 0.814 252 A HN 0.476 nan 8.150 nan 0.000 0.446 253 G N -0.705 107.931 108.800 -0.274 0.000 2.421 253 G HA2 -0.106 4.001 3.960 0.245 0.000 0.216 253 G HA3 -0.106 4.001 3.960 0.245 0.000 0.216 253 G C 1.511 176.339 174.900 -0.120 0.000 1.171 253 G CA 1.195 46.191 45.100 -0.173 0.000 0.775 253 G HN 0.321 nan 8.290 nan 0.000 0.543 254 V N 1.029 120.880 119.914 -0.104 0.000 2.407 254 V HA -0.116 4.151 4.120 0.245 0.000 0.248 254 V C 2.764 178.842 176.094 -0.027 0.000 1.055 254 V CA 1.344 63.619 62.300 -0.042 0.000 1.049 254 V CB -0.293 31.526 31.823 -0.006 0.000 0.662 254 V HN 0.386 nan 8.190 nan 0.000 0.455 255 I N 0.213 120.727 120.570 -0.093 0.000 2.252 255 I HA -0.245 4.072 4.170 0.245 0.000 0.245 255 I C 2.221 178.316 176.117 -0.037 0.000 1.102 255 I CA 1.865 63.133 61.300 -0.054 0.000 1.385 255 I CB -0.505 37.395 38.000 -0.167 0.000 1.064 255 I HN 0.414 nan 8.210 nan 0.000 0.414 256 N N 0.752 119.391 118.700 -0.100 0.000 2.166 256 N HA -0.175 4.712 4.740 0.245 0.000 0.186 256 N C 1.542 177.034 175.510 -0.029 0.000 1.019 256 N CA 1.076 54.077 53.050 -0.080 0.000 0.856 256 N CB -0.049 38.362 38.487 -0.125 0.000 0.993 256 N HN 0.302 nan 8.380 nan 0.000 0.426 257 N N 0.980 119.667 118.700 -0.023 0.000 2.142 257 N HA -0.049 4.838 4.740 0.245 0.000 0.186 257 N C 1.627 177.159 175.510 0.037 0.000 1.023 257 N CA 0.992 54.039 53.050 -0.004 0.000 0.852 257 N CB -0.478 38.004 38.487 -0.008 0.000 0.998 257 N HN 0.202 nan 8.380 nan 0.000 0.424 258 A N 0.640 123.512 122.820 0.087 0.000 1.933 258 A HA -0.062 4.406 4.320 0.245 0.000 0.218 258 A C 2.116 179.851 177.584 0.252 0.000 1.175 258 A CA 0.919 53.078 52.037 0.202 0.000 0.628 258 A CB -0.595 18.536 19.000 0.217 0.000 0.814 258 A HN 0.147 nan 8.150 nan 0.000 0.444 259 L N -0.051 121.273 121.223 0.168 0.000 2.046 259 L HA -0.132 4.355 4.340 0.245 0.000 0.208 259 L C 2.369 179.327 176.870 0.148 0.000 1.077 259 L CA 2.349 57.300 54.840 0.185 0.000 0.747 259 L CB -0.813 41.294 42.059 0.080 0.000 0.896 259 L HN 0.663 nan 8.230 nan 0.000 0.432 260 E N -0.593 119.645 120.200 0.062 0.000 2.077 260 E HA -0.281 4.216 4.350 0.245 0.000 0.193 260 E C 2.271 178.856 176.600 -0.026 0.000 0.989 260 E CA 1.333 57.743 56.400 0.016 0.000 0.800 260 E CB -0.034 29.660 29.700 -0.011 0.000 0.746 260 E HN 0.402 nan 8.360 nan 0.000 0.452 261 K N -0.840 119.519 120.400 -0.067 0.000 2.057 261 K HA -0.168 4.299 4.320 0.245 0.000 0.206 261 K C 1.530 177.912 176.600 -0.363 0.000 1.050 261 K CA 1.803 57.947 56.287 -0.238 0.000 0.935 261 K CB -0.039 32.249 32.500 -0.352 0.000 0.715 261 K HN 0.279 nan 8.250 nan 0.000 0.439 262 H N -2.463 116.598 119.070 -0.016 0.000 2.639 262 H HA 0.171 4.875 4.556 0.245 0.000 0.267 262 H C -0.312 174.765 175.328 -0.418 0.000 0.958 262 H CA 0.287 56.236 56.048 -0.165 0.000 1.221 262 H CB 0.582 30.310 29.762 -0.057 0.000 1.446 262 H HN 0.007 nan 8.280 nan 0.000 0.512 263 F N 2.048 122.006 119.950 0.013 0.000 2.564 263 F HA 0.275 4.950 4.527 0.247 0.000 0.329 263 F C -2.388 173.391 175.800 -0.035 0.000 1.458 263 F CA -2.652 55.316 58.000 -0.053 0.000 1.117 263 F CB 0.800 39.740 39.000 -0.099 0.000 1.383 263 F HN -0.107 nan 8.300 nan 0.000 0.571 264 P HA -0.018 nan 4.420 nan 0.000 0.264 264 P C -2.418 174.920 177.300 0.063 0.000 1.179 264 P CA -0.686 62.437 63.100 0.038 0.000 0.763 264 P CB 0.005 31.703 31.700 -0.004 0.000 0.806 265 P HA 0.014 nan 4.420 nan 0.000 0.263 265 P C -0.290 177.045 177.300 0.059 0.000 1.168 265 P CA 1.070 64.202 63.100 0.053 0.000 0.759 265 P CB 0.309 32.028 31.700 0.033 0.000 0.782 266 D N 2.004 122.448 120.400 0.074 0.000 2.795 266 D HA 0.039 4.827 4.640 0.245 0.000 0.206 266 D C 0.888 177.240 176.300 0.086 0.000 1.278 266 D CA -0.433 53.614 54.000 0.078 0.000 0.839 266 D CB 1.250 42.109 40.800 0.098 0.000 1.700 266 D HN 0.104 nan 8.370 nan 0.000 0.549 267 L N 2.567 123.831 121.223 0.069 0.000 2.261 267 L HA -0.137 4.350 4.340 0.245 0.000 0.216 267 L C 2.102 179.021 176.870 0.080 0.000 1.114 267 L CA 1.026 55.906 54.840 0.066 0.000 0.777 267 L CB -0.139 41.949 42.059 0.048 0.000 0.910 267 L HN 0.265 nan 8.230 nan 0.000 0.440 268 K N -0.271 120.186 120.400 0.095 0.000 2.365 268 K HA 0.029 4.496 4.320 0.245 0.000 0.197 268 K C 0.380 177.096 176.600 0.194 0.000 1.042 268 K CA 0.072 56.425 56.287 0.110 0.000 0.987 268 K CB 0.235 32.796 32.500 0.102 0.000 0.779 268 K HN 0.052 nan 8.250 nan 0.000 0.484 269 L N 1.492 122.836 121.223 0.201 0.000 2.275 269 L HA 0.199 4.686 4.340 0.245 0.000 0.288 269 L C -0.844 176.134 176.870 0.180 0.000 1.046 269 L CA 0.381 55.368 54.840 0.245 0.000 0.805 269 L CB 1.576 43.776 42.059 0.235 0.000 1.193 269 L HN -0.174 nan 8.230 nan 0.000 0.426 270 T N 6.558 121.223 114.554 0.185 0.000 2.792 270 T HA 0.563 5.060 4.350 0.245 0.000 0.280 270 T C -0.314 174.425 174.700 0.064 0.000 0.990 270 T CA -0.314 61.864 62.100 0.131 0.000 0.960 270 T CB 0.833 69.793 68.868 0.155 0.000 0.939 270 T HN 0.318 nan 8.240 nan 0.000 0.439 271 I N 4.908 125.504 120.570 0.044 0.000 2.336 271 I HA 0.522 4.839 4.170 0.245 0.000 0.292 271 I C 0.438 176.588 176.117 0.055 0.000 0.991 271 I CA -0.853 60.441 61.300 -0.010 0.000 1.227 271 I CB 0.980 38.961 38.000 -0.032 0.000 1.366 271 I HN 0.404 nan 8.210 nan 0.000 0.466 272 V N 2.919 122.846 119.914 0.022 0.000 3.126 272 V HA 1.070 5.337 4.120 0.245 0.000 0.314 272 V C -0.368 175.798 176.094 0.120 0.000 1.138 272 V CA -0.666 61.693 62.300 0.099 0.000 1.034 272 V CB 1.882 33.652 31.823 -0.087 0.000 1.075 272 V HN 0.892 nan 8.190 nan 0.000 0.442 273 A N 0.855 123.824 122.820 0.249 0.000 2.569 273 A HA 0.891 5.359 4.320 0.245 0.000 0.290 273 A C -0.634 177.107 177.584 0.261 0.000 1.136 273 A CA -0.652 51.571 52.037 0.309 0.000 0.710 273 A CB 1.836 21.191 19.000 0.592 0.000 1.303 273 A HN 0.938 nan 8.150 nan 0.000 0.413 274 E N 1.308 121.677 120.200 0.283 0.000 3.896 274 E HA 0.223 4.720 4.350 0.245 0.000 0.217 274 E C -2.647 174.114 176.600 0.267 0.000 1.150 274 E CA -1.570 54.947 56.400 0.195 0.000 1.338 274 E CB 0.932 30.686 29.700 0.091 0.000 1.242 274 E HN 0.491 nan 8.360 nan 0.000 0.435 275 P HA 0.010 nan 4.420 nan 0.000 0.268 275 P C 0.169 177.679 177.300 0.351 0.000 1.205 275 P CA 0.365 63.734 63.100 0.447 0.000 0.771 275 P CB 2.095 33.930 31.700 0.225 0.000 0.858 276 G N 3.937 112.955 108.800 0.363 0.000 2.472 276 G HA2 -0.025 4.082 3.960 0.245 0.000 0.199 276 G HA3 -0.025 4.082 3.960 0.245 0.000 0.199 276 G C 1.318 176.406 174.900 0.313 0.000 1.547 276 G CA -0.131 45.090 45.100 0.202 0.000 0.701 276 G HN 0.517 nan 8.290 nan 0.000 0.623 277 R N -0.539 120.108 120.500 0.246 0.000 2.159 277 R HA -0.091 4.396 4.340 0.245 0.000 0.237 277 R C 2.160 178.579 176.300 0.198 0.000 1.131 277 R CA 1.653 57.858 56.100 0.175 0.000 0.982 277 R CB -1.026 29.413 30.300 0.233 0.000 0.868 277 R HN 0.404 nan 8.270 nan 0.000 0.453 278 Y N 1.099 121.509 120.300 0.183 0.000 2.139 278 Y HA -0.323 4.379 4.550 0.253 0.000 0.282 278 Y C 1.411 177.242 175.900 -0.114 0.000 1.179 278 Y CA 1.836 59.949 58.100 0.022 0.000 1.161 278 Y CB -0.341 38.103 38.460 -0.027 0.000 0.970 278 Y HN 0.052 nan 8.280 nan 0.000 0.511 279 Y N -1.393 118.939 120.300 0.053 0.000 2.475 279 Y HA 0.001 4.696 4.550 0.241 0.000 0.289 279 Y C 2.100 177.916 175.900 -0.140 0.000 1.121 279 Y CA 1.097 59.136 58.100 -0.103 0.000 1.257 279 Y CB 0.416 38.830 38.460 -0.078 0.000 1.026 279 Y HN 0.158 nan 8.280 nan 0.000 0.555 280 V N -5.371 114.587 119.914 0.072 0.000 3.485 280 V HA 0.450 4.717 4.120 0.245 0.000 0.280 280 V C 1.819 177.923 176.094 0.017 0.000 1.495 280 V CA 0.435 62.760 62.300 0.041 0.000 1.018 280 V CB -0.309 31.512 31.823 -0.004 0.000 0.818 280 V HN 0.059 nan 8.190 nan 0.000 0.436 281 A N 2.590 125.404 122.820 -0.010 0.000 1.873 281 A HA -0.204 4.263 4.320 0.245 0.000 0.218 281 A C 2.361 179.973 177.584 0.047 0.000 1.193 281 A CA 2.981 55.021 52.037 0.005 0.000 0.629 281 A CB -1.026 17.990 19.000 0.027 0.000 0.826 281 A HN 1.188 nan 8.150 nan 0.000 0.447 282 S N -0.955 114.760 115.700 0.026 0.000 2.593 282 S HA 0.459 5.076 4.470 0.245 0.000 0.217 282 S C 1.576 176.222 174.600 0.077 0.000 0.966 282 S CA 0.722 58.949 58.200 0.044 0.000 0.914 282 S CB -0.005 63.192 63.200 -0.005 0.000 0.776 282 S HN 0.821 nan 8.310 nan 0.000 0.523 283 A N 0.573 123.474 122.820 0.134 0.000 2.067 283 A HA 0.409 4.876 4.320 0.245 0.000 0.217 283 A C 0.258 177.935 177.584 0.154 0.000 1.156 283 A CA 0.273 52.399 52.037 0.148 0.000 0.683 283 A CB -0.319 18.800 19.000 0.199 0.000 0.808 283 A HN 0.491 nan 8.150 nan 0.000 0.455 284 F N -0.046 119.902 119.950 -0.004 0.000 2.443 284 F HA 0.509 5.138 4.527 0.170 0.000 0.335 284 F C 0.243 176.118 175.800 0.125 0.000 1.104 284 F CA -0.410 57.611 58.000 0.034 0.000 1.013 284 F CB 1.914 40.867 39.000 -0.079 0.000 1.136 284 F HN -0.251 nan 8.300 nan 0.000 0.470 285 T N 4.766 119.490 114.554 0.282 0.000 2.824 285 T HA 0.477 4.974 4.350 0.245 0.000 0.282 285 T C -1.220 173.602 174.700 0.203 0.000 0.993 285 T CA -0.484 61.739 62.100 0.204 0.000 0.967 285 T CB 1.374 70.287 68.868 0.074 0.000 0.960 285 T HN 0.360 nan 8.240 nan 0.000 0.441 286 L N 3.639 124.928 121.223 0.110 0.000 2.289 286 L HA 0.811 5.298 4.340 0.245 0.000 0.285 286 L C -0.393 176.369 176.870 -0.180 0.000 1.049 286 L CA -0.523 54.174 54.840 -0.238 0.000 0.804 286 L CB 0.544 42.405 42.059 -0.330 0.000 1.195 286 L HN 0.733 nan 8.230 nan 0.000 0.428 287 A N 5.971 128.522 122.820 -0.448 0.000 2.291 287 A HA 0.702 5.169 4.320 0.245 0.000 0.311 287 A C -0.817 176.718 177.584 -0.081 0.000 1.224 287 A CA -0.278 51.533 52.037 -0.378 0.000 0.821 287 A CB 0.880 19.247 19.000 -1.054 0.000 1.172 287 A HN 1.011 nan 8.150 nan 0.000 0.494 288 V N 0.798 120.848 119.914 0.226 0.000 2.815 288 V HA 0.668 4.935 4.120 0.245 0.000 0.314 288 V C -0.347 175.870 176.094 0.205 0.000 1.064 288 V CA -1.101 61.348 62.300 0.248 0.000 0.952 288 V CB 1.725 33.683 31.823 0.225 0.000 1.020 288 V HN 0.821 nan 8.190 nan 0.000 0.439 289 N N 1.470 120.113 118.700 -0.095 0.000 2.456 289 N HA 0.535 5.423 4.740 0.245 0.000 0.288 289 N C -0.726 174.652 175.510 -0.221 0.000 1.059 289 N CA -0.564 52.198 53.050 -0.480 0.000 0.946 289 N CB 1.812 39.795 38.487 -0.841 0.000 1.150 289 N HN 0.737 nan 8.380 nan 0.000 0.479 290 V N 5.705 125.496 119.914 -0.206 0.000 2.397 290 V HA 0.054 4.321 4.120 0.245 0.000 0.262 290 V C 1.366 177.431 176.094 -0.048 0.000 1.047 290 V CA 0.120 62.395 62.300 -0.043 0.000 1.003 290 V CB -0.258 31.557 31.823 -0.015 0.000 1.037 290 V HN 0.676 nan 8.190 nan 0.000 0.480 291 I N 2.255 122.830 120.570 0.007 0.000 3.860 291 I HA 0.692 5.009 4.170 0.245 0.000 0.319 291 I C 0.683 176.804 176.117 0.006 0.000 1.279 291 I CA 0.242 61.530 61.300 -0.019 0.000 1.220 291 I CB 0.330 38.306 38.000 -0.039 0.000 1.027 291 I HN 0.532 nan 8.210 nan 0.000 0.428 292 A N 1.276 124.146 122.820 0.083 0.000 2.605 292 A HA 0.706 5.173 4.320 0.245 0.000 0.294 292 A C -1.358 176.329 177.584 0.171 0.000 1.062 292 A CA -0.686 51.364 52.037 0.022 0.000 0.682 292 A CB 1.652 20.527 19.000 -0.209 0.000 1.278 292 A HN 0.178 nan 8.150 nan 0.000 0.410 293 K N 1.130 121.578 120.400 0.079 0.000 2.523 293 K HA 0.597 5.065 4.320 0.245 0.000 0.257 293 K C -1.671 174.941 176.600 0.019 0.000 0.932 293 K CA -0.470 55.870 56.287 0.087 0.000 0.812 293 K CB 1.837 34.390 32.500 0.089 0.000 1.326 293 K HN 0.729 nan 8.250 nan 0.000 0.433 294 K N 2.023 122.427 120.400 0.006 0.000 2.422 294 K HA 0.480 4.947 4.320 0.245 0.000 0.251 294 K C -1.130 175.411 176.600 -0.099 0.000 0.933 294 K CA -0.991 55.273 56.287 -0.038 0.000 0.798 294 K CB 2.447 34.931 32.500 -0.025 0.000 1.238 294 K HN 0.272 nan 8.250 nan 0.000 0.428 295 V N 1.221 121.039 119.914 -0.160 0.000 2.628 295 V HA 0.523 4.790 4.120 0.245 0.000 0.306 295 V C 0.191 176.109 176.094 -0.293 0.000 1.045 295 V CA -0.702 61.377 62.300 -0.368 0.000 0.905 295 V CB 1.545 33.148 31.823 -0.367 0.000 0.997 295 V HN 1.046 nan 8.190 nan 0.000 0.436 313 S N 0.641 116.188 115.700 -0.255 0.000 2.677 313 S HA 0.946 5.563 4.470 0.245 0.000 0.304 313 S C -0.522 173.790 174.600 -0.479 0.000 1.108 313 S CA -0.585 57.505 58.200 -0.183 0.000 0.944 313 S CB 1.381 64.547 63.200 -0.057 0.000 1.127 313 S HN 0.246 nan 8.310 nan 0.000 0.511 314 F N -0.149 119.728 119.950 -0.123 0.000 2.593 314 F HA 0.645 5.320 4.527 0.247 0.000 0.320 314 F C -0.039 175.588 175.800 -0.288 0.000 1.060 314 F CA -0.992 56.834 58.000 -0.291 0.000 0.940 314 F CB 2.200 40.916 39.000 -0.473 0.000 1.268 314 F HN 0.364 nan 8.300 nan 0.000 0.475 315 M N 2.644 122.132 119.600 -0.187 0.000 2.142 315 M HA 0.411 5.038 4.480 0.245 0.000 0.299 315 M C -1.781 174.413 176.300 -0.176 0.000 0.960 315 M CA -0.469 54.800 55.300 -0.053 0.000 0.920 315 M CB 1.589 34.191 32.600 0.004 0.000 1.541 315 M HN 0.470 nan 8.290 nan 0.000 0.429 316 Y N 1.599 122.023 120.300 0.208 0.000 2.387 316 Y HA 0.558 5.258 4.550 0.250 0.000 0.336 316 Y C -0.926 175.039 175.900 0.107 0.000 1.067 316 Y CA -0.671 57.548 58.100 0.199 0.000 1.114 316 Y CB 1.292 39.827 38.460 0.125 0.000 1.208 316 Y HN 0.414 nan 8.280 nan 0.000 0.458 317 Y N 1.681 122.131 120.300 0.251 0.000 2.364 317 Y HA 0.570 5.268 4.550 0.246 0.000 0.340 317 Y C -0.024 175.935 175.900 0.098 0.000 0.975 317 Y CA -1.405 56.799 58.100 0.172 0.000 1.089 317 Y CB 1.412 39.912 38.460 0.067 0.000 1.192 317 Y HN 0.416 nan 8.280 nan 0.000 0.454 318 V N -0.217 119.794 119.914 0.160 0.000 3.103 318 V HA 0.560 4.827 4.120 0.245 0.000 0.318 318 V C 0.017 176.108 176.094 -0.005 0.000 1.114 318 V CA -1.172 61.169 62.300 0.067 0.000 1.020 318 V CB 2.092 33.958 31.823 0.071 0.000 1.085 318 V HN 0.778 nan 8.190 nan 0.000 0.446 319 N N 0.160 118.835 118.700 -0.042 0.000 2.389 319 N HA 0.271 5.158 4.740 0.245 0.000 0.237 319 N C -0.533 174.933 175.510 -0.074 0.000 1.148 319 N CA -0.066 52.908 53.050 -0.126 0.000 0.854 319 N CB -0.237 38.181 38.487 -0.115 0.000 1.115 319 N HN 0.834 nan 8.380 nan 0.000 0.492 320 D N -1.588 118.820 120.400 0.013 0.000 2.736 320 D HA 0.679 5.467 4.640 0.245 0.000 0.223 320 D C -0.664 175.751 176.300 0.193 0.000 1.231 320 D CA -0.371 53.703 54.000 0.124 0.000 0.818 320 D CB 2.226 43.125 40.800 0.165 0.000 1.587 320 D HN 0.216 nan 8.370 nan 0.000 0.463 321 G N -0.394 108.582 108.800 0.293 0.000 2.731 321 G HA2 0.330 4.437 3.960 0.245 0.000 0.309 321 G HA3 0.330 4.437 3.960 0.245 0.000 0.309 321 G C 0.867 175.960 174.900 0.321 0.000 1.273 321 G CA 0.035 45.282 45.100 0.244 0.000 0.798 321 G HN 0.650 nan 8.290 nan 0.000 0.509 322 V N -1.976 118.048 119.914 0.183 0.000 2.828 322 V HA -0.086 4.182 4.120 0.245 0.000 0.260 322 V C 1.823 177.923 176.094 0.011 0.000 1.101 322 V CA 1.861 64.203 62.300 0.071 0.000 1.123 322 V CB -1.128 30.637 31.823 -0.096 0.000 0.704 322 V HN 0.547 nan 8.190 nan 0.000 0.493 323 Y N 1.461 121.885 120.300 0.207 0.000 2.500 323 Y HA 0.532 5.228 4.550 0.243 0.000 0.270 323 Y C 2.094 178.129 175.900 0.224 0.000 1.134 323 Y CA 0.480 58.714 58.100 0.222 0.000 1.293 323 Y CB 0.037 38.692 38.460 0.324 0.000 1.063 323 Y HN 0.420 nan 8.280 nan 0.000 0.534 324 G N -1.298 107.709 108.800 0.345 0.000 3.392 324 G HA2 0.057 4.164 3.960 0.245 0.000 0.188 324 G HA3 0.057 4.164 3.960 0.245 0.000 0.188 324 G C 1.245 176.245 174.900 0.168 0.000 1.485 324 G CA 0.203 45.459 45.100 0.259 0.000 0.943 324 G HN 0.044 nan 8.290 nan 0.000 0.627 325 S N 0.244 115.993 115.700 0.081 0.000 2.419 325 S HA -0.069 4.548 4.470 0.245 0.000 0.235 325 S C 1.523 175.980 174.600 -0.238 0.000 1.019 325 S CA 1.201 59.346 58.200 -0.091 0.000 0.982 325 S CB -0.339 62.703 63.200 -0.263 0.000 0.789 325 S HN 0.340 nan 8.310 nan 0.000 0.490 326 F N 2.434 122.382 119.950 -0.003 0.000 2.693 326 F HA 0.174 4.897 4.527 0.327 0.000 0.303 326 F C 1.581 177.368 175.800 -0.020 0.000 1.143 326 F CA -0.430 57.538 58.000 -0.053 0.000 1.389 326 F CB -1.041 37.869 39.000 -0.149 0.000 1.060 326 F HN 0.259 nan 8.300 nan 0.000 0.535 327 N N 0.307 119.096 118.700 0.149 0.000 2.364 327 N HA -0.235 4.652 4.740 0.245 0.000 0.183 327 N C 1.850 177.465 175.510 0.175 0.000 1.022 327 N CA 1.390 54.535 53.050 0.158 0.000 0.883 327 N CB -0.975 37.664 38.487 0.253 0.000 0.965 327 N HN 0.405 nan 8.380 nan 0.000 0.438 328 C N -0.693 118.690 119.300 0.137 0.000 2.410 328 C HA 0.064 4.671 4.460 0.245 0.000 0.281 328 C C 2.329 177.359 174.990 0.066 0.000 1.318 328 C CA -0.089 59.000 59.018 0.118 0.000 1.776 328 C CB -1.645 26.154 27.740 0.098 0.000 1.942 328 C HN 0.527 nan 8.230 nan 0.000 0.508 329 I N 0.600 121.205 120.570 0.057 0.000 2.315 329 I HA -0.126 4.191 4.170 0.245 0.000 0.248 329 I C 2.468 178.530 176.117 -0.092 0.000 1.117 329 I CA 1.182 62.487 61.300 0.008 0.000 1.404 329 I CB -0.269 37.734 38.000 0.005 0.000 1.071 329 I HN 0.283 nan 8.210 nan 0.000 0.419 330 L N -1.021 120.106 121.223 -0.159 0.000 2.221 330 L HA -0.057 4.431 4.340 0.245 0.000 0.202 330 L C 2.298 178.921 176.870 -0.411 0.000 1.074 330 L CA 1.777 56.424 54.840 -0.321 0.000 0.795 330 L CB -1.587 40.189 42.059 -0.471 0.000 0.960 330 L HN 0.230 nan 8.230 nan 0.000 0.458 331 Y N -0.287 119.880 120.300 -0.221 0.000 2.397 331 Y HA -0.079 4.615 4.550 0.239 0.000 0.292 331 Y C 1.901 177.594 175.900 -0.346 0.000 1.115 331 Y CA 0.805 58.755 58.100 -0.250 0.000 1.208 331 Y CB 0.293 38.668 38.460 -0.141 0.000 1.046 331 Y HN 0.139 nan 8.280 nan 0.000 0.552 332 D N -1.669 118.669 120.400 -0.104 0.000 2.395 332 D HA 0.029 4.816 4.640 0.245 0.000 0.213 332 D C -0.201 176.102 176.300 0.006 0.000 1.110 332 D CA 0.196 54.156 54.000 -0.067 0.000 0.835 332 D CB -0.186 40.645 40.800 0.053 0.000 0.965 332 D HN 0.221 nan 8.370 nan 0.000 0.505 333 H N -1.401 117.692 119.070 0.038 0.000 2.820 333 H HA -0.188 4.515 4.556 0.245 0.000 0.295 333 H C 0.276 175.633 175.328 0.047 0.000 1.187 333 H CA 0.786 56.850 56.048 0.028 0.000 1.144 333 H CB -2.184 27.591 29.762 0.021 0.000 1.354 333 H HN 0.289 nan 8.280 nan 0.000 0.395 334 A N 0.844 123.733 122.820 0.115 0.000 2.332 334 A HA 0.567 5.034 4.320 0.245 0.000 0.258 334 A C 0.937 178.583 177.584 0.103 0.000 1.087 334 A CA 0.093 52.203 52.037 0.120 0.000 0.802 334 A CB 0.925 19.997 19.000 0.121 0.000 1.042 334 A HN 0.499 nan 8.150 nan 0.000 0.489 335 V N 0.385 120.364 119.914 0.107 0.000 2.588 335 V HA 0.768 5.035 4.120 0.245 0.000 0.304 335 V C -0.132 176.031 176.094 0.114 0.000 1.042 335 V CA -0.573 61.782 62.300 0.091 0.000 0.877 335 V CB 0.533 32.407 31.823 0.085 0.000 0.996 335 V HN 1.336 nan 8.190 nan 0.000 0.425 336 V N 2.055 122.039 119.914 0.117 0.000 3.019 336 V HA 0.782 5.049 4.120 0.245 0.000 0.317 336 V C -0.326 175.831 176.094 0.104 0.000 1.094 336 V CA -1.054 61.366 62.300 0.200 0.000 1.000 336 V CB 2.158 34.188 31.823 0.344 0.000 1.060 336 V HN 0.990 nan 8.190 nan 0.000 0.443 337 R N 2.324 122.880 120.500 0.093 0.000 2.473 337 R HA 0.484 4.971 4.340 0.245 0.000 0.303 337 R C -2.956 173.088 176.300 -0.427 0.000 1.002 337 R CA -1.642 54.286 56.100 -0.286 0.000 0.884 337 R CB 2.468 32.669 30.300 -0.165 0.000 1.173 337 R HN 0.644 nan 8.270 nan 0.000 0.464 338 P HA 0.154 nan 4.420 nan 0.000 0.276 338 P C -0.941 176.058 177.300 -0.501 0.000 1.230 338 P CA -0.436 62.104 63.100 -0.934 0.000 0.776 338 P CB 1.040 32.429 31.700 -0.519 0.000 0.888 339 L N 6.142 127.073 121.223 -0.486 0.000 2.376 339 L HA 0.464 4.951 4.340 0.245 0.000 0.275 339 L C -2.353 174.413 176.870 -0.173 0.000 0.987 339 L CA -2.166 52.546 54.840 -0.213 0.000 0.828 339 L CB 1.472 43.434 42.059 -0.161 0.000 1.249 339 L HN 0.210 nan 8.230 nan 0.000 0.409 340 P HA 0.073 nan 4.420 nan 0.000 0.267 340 P C -0.021 177.256 177.300 -0.038 0.000 1.209 340 P CA -0.268 62.790 63.100 -0.071 0.000 0.763 340 P CB 0.621 32.292 31.700 -0.048 0.000 0.816 341 Q N 3.383 123.180 119.800 -0.005 0.000 2.435 341 Q HA -0.053 4.434 4.340 0.245 0.000 0.207 341 Q C 0.595 176.606 176.000 0.019 0.000 0.956 341 Q CA 0.957 56.764 55.803 0.006 0.000 0.917 341 Q CB -0.110 28.646 28.738 0.029 0.000 0.997 341 Q HN 0.228 nan 8.270 nan 0.000 0.497 342 R N 1.746 122.263 120.500 0.028 0.000 2.489 342 R HA 0.047 4.534 4.340 0.245 0.000 0.287 342 R C -0.407 175.902 176.300 0.015 0.000 1.053 342 R CA -0.177 55.941 56.100 0.029 0.000 1.036 342 R CB 0.490 30.804 30.300 0.023 0.000 0.966 342 R HN 0.277 nan 8.270 nan 0.000 0.432 343 E N 4.716 124.926 120.200 0.017 0.000 2.366 343 E HA 0.051 4.548 4.350 0.245 0.000 0.266 343 E C -2.020 174.587 176.600 0.012 0.000 1.015 343 E CA -1.429 54.978 56.400 0.013 0.000 0.906 343 E CB 0.659 30.367 29.700 0.013 0.000 0.979 343 E HN 0.404 nan 8.360 nan 0.000 0.443 344 P HA 0.031 nan 4.420 nan 0.000 0.269 344 P C -0.508 176.799 177.300 0.011 0.000 1.211 344 P CA 0.055 63.161 63.100 0.009 0.000 0.781 344 P CB 0.466 32.171 31.700 0.008 0.000 0.877 345 I N 2.644 123.221 120.570 0.011 0.000 2.569 345 I HA 0.316 4.633 4.170 0.245 0.000 0.296 345 I C -1.547 174.576 176.117 0.009 0.000 1.028 345 I CA -2.430 58.877 61.300 0.012 0.000 1.082 345 I CB 1.228 39.238 38.000 0.017 0.000 1.264 345 I HN 0.325 nan 8.210 nan 0.000 0.429 346 P HA -0.237 nan 4.420 nan 0.000 0.229 346 P C -0.146 177.153 177.300 -0.000 0.000 0.791 346 P CA 1.682 64.784 63.100 0.004 0.000 1.091 346 P CB -0.086 31.617 31.700 0.005 0.000 0.715 347 N N -0.690 118.010 118.700 -0.000 0.000 3.131 347 N HA 0.104 4.991 4.740 0.245 0.000 0.312 347 N C -0.537 174.970 175.510 -0.006 0.000 1.433 347 N CA -0.233 52.813 53.050 -0.007 0.000 1.141 347 N CB -0.025 38.457 38.487 -0.008 0.000 1.431 347 N HN 0.303 nan 8.380 nan 0.000 0.523 348 E N 1.074 121.274 120.200 -0.001 0.000 2.436 348 E HA -0.001 4.496 4.350 0.245 0.000 0.262 348 E C -0.050 176.534 176.600 -0.026 0.000 1.063 348 E CA 0.149 56.554 56.400 0.008 0.000 0.944 348 E CB 0.841 30.552 29.700 0.018 0.000 0.950 348 E HN 0.192 nan 8.360 nan 0.000 0.444 349 K N 1.918 122.297 120.400 -0.035 0.000 2.218 349 K HA 0.255 4.722 4.320 0.245 0.000 0.276 349 K C -0.983 175.421 176.600 -0.326 0.000 1.022 349 K CA -0.497 55.669 56.287 -0.202 0.000 0.946 349 K CB 0.638 33.009 32.500 -0.214 0.000 1.000 349 K HN 0.216 nan 8.250 nan 0.000 0.468 350 L N 4.102 125.082 121.223 -0.405 0.000 2.346 350 L HA 0.448 4.935 4.340 0.245 0.000 0.274 350 L C -1.151 175.545 176.870 -0.291 0.000 1.007 350 L CA -0.524 54.203 54.840 -0.189 0.000 0.818 350 L CB 1.164 43.243 42.059 0.033 0.000 1.284 350 L HN 0.490 nan 8.230 nan 0.000 0.424 351 Y N 2.374 122.795 120.300 0.202 0.000 2.545 351 Y HA 0.575 5.271 4.550 0.243 0.000 0.348 351 Y C -2.287 173.491 175.900 -0.203 0.000 1.002 351 Y CA -2.799 55.380 58.100 0.131 0.000 1.039 351 Y CB 1.238 39.889 38.460 0.317 0.000 1.271 351 Y HN 0.425 nan 8.280 nan 0.000 0.467 352 P HA 0.154 nan 4.420 nan 0.000 0.271 352 P C -0.791 176.463 177.300 -0.078 0.000 1.220 352 P CA 0.209 62.951 63.100 -0.597 0.000 0.768 352 P CB 1.174 32.628 31.700 -0.409 0.000 0.848 353 S N 1.416 117.115 115.700 -0.000 0.000 2.588 353 S HA 0.592 5.209 4.470 0.245 0.000 0.275 353 S C -0.512 174.191 174.600 0.171 0.000 1.130 353 S CA -0.624 57.693 58.200 0.196 0.000 0.855 353 S CB 1.664 65.126 63.200 0.436 0.000 1.116 353 S HN 0.594 nan 8.310 nan 0.000 0.472 354 S N 0.215 116.030 115.700 0.192 0.000 2.568 354 S HA 0.866 5.483 4.470 0.245 0.000 0.302 354 S C -0.936 173.718 174.600 0.091 0.000 1.082 354 S CA -0.728 57.515 58.200 0.071 0.000 1.009 354 S CB 1.304 64.566 63.200 0.103 0.000 1.069 354 S HN 0.483 nan 8.310 nan 0.000 0.500 355 V N 1.739 121.544 119.914 -0.182 0.000 2.540 355 V HA 0.578 4.845 4.120 0.245 0.000 0.302 355 V C -1.306 174.497 176.094 -0.486 0.000 1.035 355 V CA -0.573 61.657 62.300 -0.116 0.000 0.873 355 V CB 1.058 32.857 31.823 -0.041 0.000 0.992 355 V HN 0.987 nan 8.190 nan 0.000 0.428 356 W N 1.576 122.704 121.300 -0.286 0.000 2.799 356 W HA 0.772 5.582 4.660 0.250 0.000 0.349 356 W C 0.616 177.017 176.519 -0.197 0.000 1.100 356 W CA -0.607 56.551 57.345 -0.311 0.000 1.174 356 W CB 1.509 30.619 29.460 -0.585 0.000 1.427 356 W HN 0.781 nan 8.180 nan 0.000 0.547 357 G N 1.441 110.305 108.800 0.107 0.000 2.562 357 G HA2 0.371 4.478 3.960 0.245 0.000 0.275 357 G HA3 0.371 4.478 3.960 0.245 0.000 0.275 357 G C -1.697 173.299 174.900 0.159 0.000 1.196 357 G CA -1.098 44.056 45.100 0.091 0.000 0.908 357 G HN 0.333 nan 8.290 nan 0.000 0.524 358 P HA 0.036 nan 4.420 nan 0.000 0.245 358 P C 0.751 178.101 177.300 0.083 0.000 1.212 358 P CA 0.493 63.514 63.100 -0.132 0.000 0.774 358 P CB 0.339 31.585 31.700 -0.756 0.000 0.999 359 T N 0.231 114.932 114.554 0.245 0.000 2.874 359 T HA 0.163 4.660 4.350 0.245 0.000 0.281 359 T C 1.549 176.385 174.700 0.225 0.000 0.994 359 T CA -0.406 61.876 62.100 0.303 0.000 1.015 359 T CB 0.569 69.633 68.868 0.327 0.000 1.028 359 T HN 0.154 nan 8.240 nan 0.000 0.523 360 C N 0.890 120.263 119.300 0.121 0.000 2.437 360 C HA 0.113 4.721 4.460 0.245 0.000 0.283 360 C C 0.991 176.088 174.990 0.178 0.000 1.424 360 C CA -0.535 58.545 59.018 0.103 0.000 1.782 360 C CB -0.976 26.774 27.740 0.016 0.000 1.833 360 C HN 0.735 nan 8.230 nan 0.000 0.532 361 D N 1.340 121.910 120.400 0.284 0.000 2.371 361 D HA 0.261 5.048 4.640 0.245 0.000 0.256 361 D C 1.394 177.876 176.300 0.303 0.000 1.193 361 D CA 0.860 55.061 54.000 0.334 0.000 0.881 361 D CB 1.369 42.484 40.800 0.526 0.000 1.143 361 D HN 0.406 nan 8.370 nan 0.000 0.473 362 G N 3.190 112.136 108.800 0.243 0.000 2.559 362 G HA2 -0.153 3.954 3.960 0.245 0.000 0.216 362 G HA3 -0.153 3.954 3.960 0.245 0.000 0.216 362 G C 1.212 176.302 174.900 0.316 0.000 1.126 362 G CA 0.105 45.365 45.100 0.267 0.000 0.778 362 G HN 0.463 nan 8.290 nan 0.000 0.543 363 L N 0.260 121.625 121.223 0.237 0.000 2.585 363 L HA 0.250 4.737 4.340 0.245 0.000 0.226 363 L C 0.737 177.679 176.870 0.119 0.000 1.113 363 L CA -0.021 54.904 54.840 0.143 0.000 0.876 363 L CB 0.404 42.510 42.059 0.077 0.000 1.072 363 L HN 0.020 nan 8.230 nan 0.000 0.468 364 D N 1.180 121.725 120.400 0.243 0.000 2.545 364 D HA 0.009 4.796 4.640 0.245 0.000 0.227 364 D C -0.074 176.301 176.300 0.124 0.000 1.150 364 D CA 0.249 54.384 54.000 0.225 0.000 1.046 364 D CB -0.053 40.987 40.800 0.399 0.000 1.098 364 D HN 0.263 nan 8.370 nan 0.000 0.502 365 Q N 2.514 122.238 119.800 -0.127 0.000 2.356 365 Q HA 0.393 4.880 4.340 0.245 0.000 0.270 365 Q C 0.219 175.947 176.000 -0.454 0.000 1.058 365 Q CA -0.712 54.793 55.803 -0.497 0.000 0.802 365 Q CB 1.623 29.853 28.738 -0.847 0.000 1.303 365 Q HN 0.300 nan 8.270 nan 0.000 0.444 366 I N 1.896 122.133 120.570 -0.555 0.000 2.729 366 I HA 0.141 4.458 4.170 0.245 0.000 0.256 366 I C -0.075 175.802 176.117 -0.400 0.000 1.115 366 I CA 0.272 61.237 61.300 -0.558 0.000 1.446 366 I CB 1.016 38.519 38.000 -0.829 0.000 1.176 366 I HN 0.314 nan 8.210 nan 0.000 0.446 367 V N 0.992 120.677 119.914 -0.382 0.000 2.588 367 V HA 0.239 4.506 4.120 0.245 0.000 0.304 367 V C 0.654 176.593 176.094 -0.258 0.000 1.042 367 V CA -0.543 61.621 62.300 -0.227 0.000 0.877 367 V CB 2.416 34.171 31.823 -0.115 0.000 0.996 367 V HN 0.096 nan 8.190 nan 0.000 0.425 368 E N 2.844 122.952 120.200 -0.154 0.000 2.030 368 E HA 0.079 4.576 4.350 0.245 0.000 0.189 368 E C 0.853 177.434 176.600 -0.031 0.000 0.974 368 E CA 0.713 57.035 56.400 -0.131 0.000 0.807 368 E CB 0.409 30.063 29.700 -0.076 0.000 0.771 368 E HN 0.585 nan 8.360 nan 0.000 0.451 369 R N -0.079 120.446 120.500 0.041 0.000 2.713 369 R HA 0.145 4.632 4.340 0.245 0.000 0.282 369 R C -2.036 174.345 176.300 0.135 0.000 1.472 369 R CA -0.307 55.826 56.100 0.055 0.000 1.060 369 R CB 0.170 30.493 30.300 0.039 0.000 1.237 369 R HN -0.054 nan 8.270 nan 0.000 0.484 370 Y N 3.136 123.421 120.300 -0.026 0.000 2.425 370 Y HA 0.383 5.092 4.550 0.265 0.000 0.344 370 Y C -1.373 174.520 175.900 -0.012 0.000 0.969 370 Y CA -0.971 57.153 58.100 0.040 0.000 1.052 370 Y CB 1.317 39.809 38.460 0.053 0.000 1.215 370 Y HN 0.434 nan 8.280 nan 0.000 0.451 371 Y N 6.214 126.292 120.300 -0.370 0.000 2.480 371 Y HA 0.426 5.121 4.550 0.243 0.000 0.341 371 Y C -0.398 175.455 175.900 -0.078 0.000 1.031 371 Y CA 0.334 58.334 58.100 -0.167 0.000 1.295 371 Y CB 0.193 38.523 38.460 -0.218 0.000 1.162 371 Y HN 0.404 nan 8.280 nan 0.000 0.523 372 L N 6.164 127.481 121.223 0.157 0.000 2.327 372 L HA 0.617 5.104 4.340 0.245 0.000 0.258 372 L C -2.479 174.484 176.870 0.156 0.000 1.024 372 L CA -2.429 52.496 54.840 0.142 0.000 0.825 372 L CB 2.939 45.059 42.059 0.103 0.000 1.386 372 L HN 0.335 nan 8.230 nan 0.000 0.417 373 P HA 0.100 nan 4.420 nan 0.000 0.284 373 P C -1.069 176.265 177.300 0.057 0.000 1.258 373 P CA -0.497 62.668 63.100 0.109 0.000 0.824 373 P CB 1.027 32.753 31.700 0.043 0.000 1.038 374 E N 2.473 122.723 120.200 0.083 0.000 2.585 374 E HA 0.001 4.498 4.350 0.245 0.000 0.252 374 E C -0.296 176.198 176.600 -0.178 0.000 0.981 374 E CA 0.134 56.369 56.400 -0.274 0.000 0.943 374 E CB 0.143 29.634 29.700 -0.348 0.000 0.923 374 E HN 0.229 nan 8.360 nan 0.000 0.486 375 M N 3.024 122.514 119.600 -0.182 0.000 2.528 375 M HA 0.305 4.932 4.480 0.245 0.000 0.318 375 M C -0.251 176.056 176.300 0.011 0.000 1.195 375 M CA -0.697 54.510 55.300 -0.154 0.000 1.000 375 M CB 1.574 33.874 32.600 -0.500 0.000 1.615 375 M HN 0.462 nan 8.290 nan 0.000 0.469 376 Q N 0.875 120.671 119.800 -0.007 0.000 2.348 376 Q HA 0.532 5.020 4.340 0.245 0.000 0.271 376 Q C -0.813 175.197 176.000 0.016 0.000 1.067 376 Q CA -0.843 54.974 55.803 0.024 0.000 0.839 376 Q CB 2.072 30.814 28.738 0.007 0.000 1.354 376 Q HN 0.493 nan 8.270 nan 0.000 0.447 377 V N 1.338 121.269 119.914 0.028 0.000 2.694 377 V HA 0.226 4.493 4.120 0.245 0.000 0.306 377 V C 1.440 177.498 176.094 -0.060 0.000 1.054 377 V CA 2.055 64.352 62.300 -0.004 0.000 1.161 377 V CB 0.342 32.164 31.823 -0.000 0.000 0.916 377 V HN 1.070 nan 8.190 nan 0.000 0.490 378 G N 3.341 112.057 108.800 -0.139 0.000 2.234 378 G HA2 -0.187 3.921 3.960 0.245 0.000 0.235 378 G HA3 -0.187 3.921 3.960 0.245 0.000 0.235 378 G C 0.106 174.828 174.900 -0.297 0.000 0.997 378 G CA 0.156 45.130 45.100 -0.211 0.000 0.623 378 G HN 0.659 nan 8.290 nan 0.000 0.514 379 E N -0.681 119.400 120.200 -0.198 0.000 2.349 379 E HA 0.465 4.962 4.350 0.245 0.000 0.262 379 E C -0.436 176.040 176.600 -0.207 0.000 1.088 379 E CA -0.570 55.763 56.400 -0.112 0.000 0.899 379 E CB 0.616 30.295 29.700 -0.035 0.000 1.044 379 E HN 0.347 nan 8.360 nan 0.000 0.420 380 W N 1.482 122.768 121.300 -0.023 0.000 2.551 380 W HA 0.433 5.228 4.660 0.226 0.000 0.330 380 W C -0.515 175.955 176.519 -0.082 0.000 1.063 380 W CA -0.469 56.855 57.345 -0.034 0.000 1.222 380 W CB 0.668 30.117 29.460 -0.018 0.000 1.349 380 W HN 0.176 nan 8.180 nan 0.000 0.536 381 L N 3.684 125.007 121.223 0.166 0.000 2.322 381 L HA 0.554 5.042 4.340 0.245 0.000 0.281 381 L C -0.369 176.482 176.870 -0.033 0.000 1.014 381 L CA -0.919 53.910 54.840 -0.019 0.000 0.815 381 L CB 1.035 43.061 42.059 -0.056 0.000 1.247 381 L HN 0.247 nan 8.230 nan 0.000 0.421 382 L N 2.735 123.828 121.223 -0.216 0.000 2.331 382 L HA 0.553 5.040 4.340 0.245 0.000 0.275 382 L C -1.214 175.418 176.870 -0.397 0.000 1.022 382 L CA -0.479 54.258 54.840 -0.170 0.000 0.812 382 L CB 1.677 43.664 42.059 -0.120 0.000 1.257 382 L HN 0.365 nan 8.230 nan 0.000 0.435 383 F N 0.355 120.313 119.950 0.012 0.000 2.539 383 F HA 0.374 4.955 4.527 0.090 0.000 0.328 383 F C 0.263 176.091 175.800 0.047 0.000 1.148 383 F CA -0.611 57.421 58.000 0.053 0.000 0.940 383 F CB 1.674 40.757 39.000 0.138 0.000 1.194 383 F HN 0.435 nan 8.300 nan 0.000 0.438 384 E N 1.503 121.801 120.200 0.163 0.000 2.280 384 E HA 0.237 4.734 4.350 0.245 0.000 0.261 384 E C -0.792 175.901 176.600 0.156 0.000 1.088 384 E CA -0.690 55.790 56.400 0.133 0.000 0.915 384 E CB 0.548 30.292 29.700 0.075 0.000 1.141 384 E HN 0.469 nan 8.360 nan 0.000 0.433 385 D N 1.024 121.506 120.400 0.136 0.000 2.705 385 D HA -0.171 4.617 4.640 0.245 0.000 0.240 385 D C -0.362 176.016 176.300 0.129 0.000 1.137 385 D CA 0.750 54.823 54.000 0.120 0.000 0.677 385 D CB -0.390 40.472 40.800 0.103 0.000 1.049 385 D HN 0.354 nan 8.370 nan 0.000 0.427 386 M N -0.648 119.049 119.600 0.163 0.000 2.876 386 M HA 0.250 4.877 4.480 0.245 0.000 0.367 386 M C 1.681 177.993 176.300 0.020 0.000 1.242 386 M CA 0.053 55.433 55.300 0.133 0.000 0.889 386 M CB 0.770 33.512 32.600 0.236 0.000 1.353 386 M HN 0.136 nan 8.290 nan 0.000 0.511 387 G N 0.186 108.947 108.800 -0.065 0.000 2.719 387 G HA2 0.342 4.449 3.960 0.245 0.000 0.211 387 G HA3 0.342 4.449 3.960 0.245 0.000 0.211 387 G C 0.492 175.128 174.900 -0.439 0.000 1.140 387 G CA 0.140 44.987 45.100 -0.422 0.000 0.790 387 G HN 0.493 nan 8.290 nan 0.000 0.529 388 A N -0.288 122.397 122.820 -0.226 0.000 2.274 388 A HA 0.620 5.087 4.320 0.245 0.000 0.309 388 A C -0.212 177.271 177.584 -0.167 0.000 1.226 388 A CA -0.729 51.136 52.037 -0.286 0.000 0.853 388 A CB -0.173 18.750 19.000 -0.128 0.000 1.146 388 A HN 0.707 nan 8.150 nan 0.000 0.518 389 Y N 1.330 121.582 120.300 -0.080 0.000 3.168 389 Y HA -0.327 4.369 4.550 0.244 0.000 0.207 389 Y C 1.543 177.399 175.900 -0.073 0.000 1.280 389 Y CA 1.008 59.068 58.100 -0.067 0.000 1.235 389 Y CB -2.179 36.269 38.460 -0.020 0.000 1.370 389 Y HN 0.959 nan 8.280 nan 0.000 0.537 390 T N -5.426 109.091 114.554 -0.063 0.000 3.330 390 T HA 0.062 4.560 4.350 0.245 0.000 0.240 390 T C 1.559 176.226 174.700 -0.055 0.000 0.988 390 T CA 0.516 62.582 62.100 -0.057 0.000 1.253 390 T CB -0.748 68.062 68.868 -0.096 0.000 1.163 390 T HN 0.415 nan 8.240 nan 0.000 0.382 391 V N 2.454 122.268 119.914 -0.166 0.000 2.759 391 V HA -0.012 4.255 4.120 0.245 0.000 0.256 391 V C 2.631 178.690 176.094 -0.058 0.000 1.080 391 V CA 1.366 63.601 62.300 -0.108 0.000 1.101 391 V CB -1.548 30.123 31.823 -0.253 0.000 0.698 391 V HN 0.577 nan 8.190 nan 0.000 0.477 392 V N -0.698 119.168 119.914 -0.080 0.000 2.719 392 V HA 0.292 4.559 4.120 0.245 0.000 0.252 392 V C 2.240 178.319 176.094 -0.026 0.000 1.065 392 V CA 1.643 63.916 62.300 -0.045 0.000 1.086 392 V CB -1.196 30.597 31.823 -0.049 0.000 0.700 392 V HN 0.518 nan 8.190 nan 0.000 0.467 393 G N 1.499 110.286 108.800 -0.022 0.000 3.371 393 G HA2 0.208 4.315 3.960 0.245 0.000 0.248 393 G HA3 0.208 4.315 3.960 0.245 0.000 0.248 393 G C 0.645 175.563 174.900 0.029 0.000 1.161 393 G CA 0.556 45.622 45.100 -0.056 0.000 0.796 393 G HN 0.696 nan 8.290 nan 0.000 0.539 394 T N -0.707 113.886 114.554 0.066 0.000 2.907 394 T HA 0.522 5.019 4.350 0.245 0.000 0.298 394 T C 0.375 175.162 174.700 0.146 0.000 1.017 394 T CA 0.060 62.236 62.100 0.128 0.000 1.118 394 T CB 1.693 70.642 68.868 0.135 0.000 0.948 394 T HN 0.368 nan 8.240 nan 0.000 0.531 395 S N 0.964 116.793 115.700 0.215 0.000 2.634 395 S HA 0.560 5.177 4.470 0.245 0.000 0.296 395 S C 0.340 175.095 174.600 0.258 0.000 1.104 395 S CA -0.469 57.866 58.200 0.225 0.000 0.920 395 S CB 1.670 65.034 63.200 0.272 0.000 1.111 395 S HN 1.130 nan 8.310 nan 0.000 0.493 396 S N 1.168 116.996 115.700 0.213 0.000 2.582 396 S HA 0.302 4.920 4.470 0.245 0.000 0.249 396 S C -0.184 174.522 174.600 0.177 0.000 1.072 396 S CA -0.638 57.672 58.200 0.185 0.000 1.115 396 S CB -0.985 62.284 63.200 0.114 0.000 0.790 396 S HN 0.630 nan 8.310 nan 0.000 0.459 397 F N 3.151 123.126 119.950 0.042 0.000 2.607 397 F HA 0.211 4.882 4.527 0.241 0.000 0.374 397 F C 0.908 176.605 175.800 -0.172 0.000 1.104 397 F CA 0.139 58.072 58.000 -0.112 0.000 1.296 397 F CB -0.374 38.418 39.000 -0.347 0.000 1.085 397 F HN 0.396 nan 8.300 nan 0.000 0.584 398 N N 2.488 120.697 118.700 -0.818 0.000 2.863 398 N HA -0.196 4.691 4.740 0.245 0.000 0.245 398 N C 0.799 175.816 175.510 -0.822 0.000 1.001 398 N CA 1.638 54.152 53.050 -0.892 0.000 0.901 398 N CB -1.493 36.458 38.487 -0.893 0.000 1.124 398 N HN 1.301 nan 8.380 nan 0.000 0.582 399 G N -2.076 106.433 108.800 -0.484 0.000 2.179 399 G HA2 -0.339 3.768 3.960 0.245 0.000 0.260 399 G HA3 -0.339 3.768 3.960 0.245 0.000 0.260 399 G C 0.201 174.928 174.900 -0.287 0.000 0.977 399 G CA 0.193 45.079 45.100 -0.356 0.000 0.641 399 G HN 0.424 nan 8.290 nan 0.000 0.533 400 F N 1.631 121.582 119.950 0.002 0.000 2.484 400 F HA 0.417 5.094 4.527 0.251 0.000 0.360 400 F C 1.094 176.939 175.800 0.074 0.000 1.101 400 F CA -0.441 57.585 58.000 0.043 0.000 1.251 400 F CB 0.678 39.714 39.000 0.060 0.000 1.132 400 F HN -0.009 nan 8.300 nan 0.000 0.570 401 Q N 1.928 121.891 119.800 0.271 0.000 2.230 401 Q HA 0.224 4.711 4.340 0.245 0.000 0.248 401 Q C -0.117 176.003 176.000 0.200 0.000 0.915 401 Q CA -0.564 55.354 55.803 0.191 0.000 0.900 401 Q CB 1.662 30.488 28.738 0.147 0.000 1.229 401 Q HN 0.741 nan 8.270 nan 0.000 0.439 402 S N 1.557 117.364 115.700 0.179 0.000 2.579 402 S HA 0.359 4.976 4.470 0.245 0.000 0.275 402 S C -2.237 172.476 174.600 0.189 0.000 1.345 402 S CA -1.057 57.255 58.200 0.187 0.000 1.031 402 S CB -0.097 63.211 63.200 0.180 0.000 0.892 402 S HN 0.287 nan 8.310 nan 0.000 0.529 403 P HA 0.174 nan 4.420 nan 0.000 0.266 403 P C -0.159 177.308 177.300 0.278 0.000 1.195 403 P CA 0.013 63.235 63.100 0.203 0.000 0.768 403 P CB 0.173 31.883 31.700 0.016 0.000 0.838 404 T N 2.844 117.542 114.554 0.240 0.000 2.868 404 T HA 0.364 4.861 4.350 0.245 0.000 0.292 404 T C 0.532 175.300 174.700 0.115 0.000 1.028 404 T CA -0.056 62.108 62.100 0.107 0.000 1.059 404 T CB 0.150 69.010 68.868 -0.012 0.000 0.991 404 T HN 0.183 nan 8.240 nan 0.000 0.531 405 I N 2.115 122.608 120.570 -0.128 0.000 2.378 405 I HA 0.395 4.712 4.170 0.245 0.000 0.291 405 I C -0.938 174.744 176.117 -0.725 0.000 0.992 405 I CA -0.764 60.394 61.300 -0.237 0.000 1.154 405 I CB 0.963 38.829 38.000 -0.222 0.000 1.315 405 I HN 0.563 nan 8.210 nan 0.000 0.448 406 Y N 4.894 124.923 120.300 -0.453 0.000 2.509 406 Y HA 0.576 5.265 4.550 0.232 0.000 0.341 406 Y C -0.734 174.718 175.900 -0.746 0.000 1.038 406 Y CA -0.618 57.192 58.100 -0.484 0.000 1.089 406 Y CB 1.718 40.067 38.460 -0.186 0.000 1.241 406 Y HN 0.314 nan 8.280 nan 0.000 0.468 407 Y N 0.387 120.612 120.300 -0.125 0.000 2.485 407 Y HA 0.721 5.428 4.550 0.261 0.000 0.345 407 Y C -0.470 175.456 175.900 0.043 0.000 0.998 407 Y CA -1.141 56.849 58.100 -0.183 0.000 1.059 407 Y CB 1.801 39.960 38.460 -0.502 0.000 1.234 407 Y HN 0.396 nan 8.280 nan 0.000 0.461 408 V N 1.930 121.981 119.914 0.228 0.000 3.181 408 V HA 0.818 5.085 4.120 0.245 0.000 0.308 408 V C -1.713 174.482 176.094 0.170 0.000 1.214 408 V CA -0.863 61.560 62.300 0.204 0.000 1.053 408 V CB 2.612 34.486 31.823 0.086 0.000 1.069 408 V HN 0.605 nan 8.190 nan 0.000 0.441 409 V N 3.525 123.500 119.914 0.102 0.000 2.614 409 V HA 0.680 4.947 4.120 0.245 0.000 0.281 409 V C -0.405 175.671 176.094 -0.029 0.000 1.031 409 V CA 0.466 62.794 62.300 0.047 0.000 0.899 409 V CB 1.613 33.481 31.823 0.074 0.000 1.037 409 V HN 1.268 nan 8.190 nan 0.000 0.456 410 S N 4.205 119.850 115.700 -0.092 0.000 2.713 410 S HA 0.803 5.420 4.470 0.245 0.000 0.283 410 S C 1.259 175.760 174.600 -0.165 0.000 1.161 410 S CA 0.149 58.224 58.200 -0.208 0.000 0.999 410 S CB 1.447 64.453 63.200 -0.323 0.000 1.039 410 S HN 2.583 nan 8.310 nan 0.000 0.548 411 G N -0.637 108.031 108.800 -0.220 0.000 2.200 411 G HA2 -0.200 3.907 3.960 0.245 0.000 0.267 411 G HA3 -0.200 3.907 3.960 0.245 0.000 0.267 411 G C -0.382 174.492 174.900 -0.042 0.000 0.993 411 G CA 0.738 45.772 45.100 -0.111 0.000 0.701 411 G HN 0.679 nan 8.290 nan 0.000 0.524 412 L N 0.117 121.323 121.223 -0.029 0.000 2.346 412 L HA 0.653 5.140 4.340 0.245 0.000 0.276 412 L C -1.378 175.517 176.870 0.041 0.000 1.006 412 L CA -2.159 52.686 54.840 0.007 0.000 0.817 412 L CB 1.503 43.566 42.059 0.007 0.000 1.272 412 L HN -0.124 nan 8.230 nan 0.000 0.421 413 P HA 0.065 nan 4.420 nan 0.000 0.285 413 P C -0.698 176.648 177.300 0.075 0.000 1.282 413 P CA -0.295 62.849 63.100 0.073 0.000 0.778 413 P CB 0.393 32.147 31.700 0.089 0.000 1.222 414 D N -0.317 120.109 120.400 0.043 0.000 2.848 414 D HA -0.043 4.744 4.640 0.245 0.000 0.232 414 D C 0.886 177.177 176.300 -0.015 0.000 1.107 414 D CA 0.599 54.605 54.000 0.009 0.000 1.020 414 D CB -0.875 39.915 40.800 -0.017 0.000 1.148 414 D HN 0.326 nan 8.370 nan 0.000 0.453 415 H N -0.259 118.796 119.070 -0.025 0.000 2.592 415 H HA 0.074 4.777 4.556 0.245 0.000 0.265 415 H C 1.741 177.042 175.328 -0.045 0.000 0.955 415 H CA 0.185 56.216 56.048 -0.028 0.000 1.175 415 H CB 0.720 30.472 29.762 -0.016 0.000 1.433 415 H HN 0.086 nan 8.280 nan 0.000 0.537 416 V N 0.444 120.392 119.914 0.055 0.000 2.392 416 V HA -0.223 4.044 4.120 0.245 0.000 0.249 416 V C 2.617 178.655 176.094 -0.093 0.000 1.059 416 V CA 1.226 63.515 62.300 -0.019 0.000 1.051 416 V CB -0.573 31.232 31.823 -0.031 0.000 0.658 416 V HN 0.179 nan 8.190 nan 0.000 0.455 417 V N 0.006 119.868 119.914 -0.088 0.000 2.261 417 V HA -0.308 3.959 4.120 0.245 0.000 0.246 417 V C 2.561 178.588 176.094 -0.113 0.000 1.047 417 V CA 2.545 64.775 62.300 -0.117 0.000 1.015 417 V CB -0.786 30.977 31.823 -0.100 0.000 0.642 417 V HN 0.504 nan 8.190 nan 0.000 0.446 418 R N 0.568 121.013 120.500 -0.091 0.000 2.080 418 R HA -0.249 4.238 4.340 0.245 0.000 0.236 418 R C 2.460 178.738 176.300 -0.037 0.000 1.137 418 R CA 2.306 58.368 56.100 -0.063 0.000 0.943 418 R CB -0.341 29.932 30.300 -0.046 0.000 0.846 418 R HN 0.830 nan 8.270 nan 0.000 0.431 419 E N 0.377 120.566 120.200 -0.019 0.000 2.150 419 E HA -0.183 4.315 4.350 0.245 0.000 0.193 419 E C 1.965 178.530 176.600 -0.059 0.000 0.985 419 E CA 1.109 57.502 56.400 -0.012 0.000 0.814 419 E CB -0.285 29.428 29.700 0.020 0.000 0.752 419 E HN 0.420 nan 8.360 nan 0.000 0.466 420 L N 0.419 121.501 121.223 -0.236 0.000 2.395 420 L HA 0.074 4.561 4.340 0.245 0.000 0.218 420 L C 2.546 179.280 176.870 -0.228 0.000 1.130 420 L CA 0.767 55.285 54.840 -0.536 0.000 0.826 420 L CB -0.315 41.197 42.059 -0.912 0.000 0.941 420 L HN 0.090 nan 8.230 nan 0.000 0.451 421 K N 0.906 121.230 120.400 -0.126 0.000 2.393 421 K HA 0.019 4.486 4.320 0.245 0.000 0.193 421 K C 1.266 177.860 176.600 -0.011 0.000 1.026 421 K CA 0.037 56.286 56.287 -0.062 0.000 1.064 421 K CB 0.359 32.820 32.500 -0.065 0.000 0.833 421 K HN 0.312 nan 8.250 nan 0.000 0.521 422 S N 0.000 115.705 115.700 0.008 0.000 2.498 422 S HA 0.000 4.617 4.470 0.245 0.000 0.327 422 S CA 0.000 58.221 58.200 0.035 0.000 1.107 422 S CB 0.000 63.227 63.200 0.045 0.000 0.593 422 S HN 0.000 nan 8.310 nan 0.000 0.517