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_B DATA FIRST_RESID 14 DATA SEQUENCE RFLEGFNTRD ALCKKISXXX XXXGDPFFVA DLGDIVRKHE TWKKCLPRVT DATA SEQUENCE PFYAVKCNDD WRVLGTLAAL GTGFDCASNT EIQRVRGIGV PPEKIIYANP DATA SEQUENCE CKQISHIRYA RDSGVDVMTF DCVDELEKVA KTHPKAKMVL RISTDXXXXX DATA SEQUENCE XXLSVKFGAK 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 0.000 176.406 176.300 0.177 0.000 0.893 14 R CA 0.000 56.148 56.100 0.079 0.000 0.921 14 R CB 0.000 30.461 30.300 0.269 0.000 0.687 15 F N 2.863 122.932 119.950 0.198 0.000 2.408 15 F HA 0.446 4.982 4.527 0.015 0.000 0.344 15 F C 0.071 175.956 175.800 0.143 0.000 1.112 15 F CA -0.631 57.483 58.000 0.189 0.000 1.096 15 F CB 0.966 40.034 39.000 0.113 0.000 1.129 15 F HN 0.235 nan 8.300 nan 0.000 0.486 16 L N -0.426 120.956 121.223 0.265 0.000 2.230 16 L HA 0.878 5.227 4.340 0.015 0.000 0.255 16 L C -0.502 176.451 176.870 0.138 0.000 1.039 16 L CA -1.088 53.850 54.840 0.164 0.000 0.846 16 L CB 0.757 42.871 42.059 0.091 0.000 1.419 16 L HN 0.279 nan 8.230 nan 0.000 0.435 17 E N -0.472 119.781 120.200 0.089 0.000 2.568 17 E HA 0.827 5.186 4.350 0.015 0.000 0.242 17 E C -0.736 175.909 176.600 0.076 0.000 0.945 17 E CA 0.029 56.481 56.400 0.086 0.000 0.918 17 E CB 1.186 30.922 29.700 0.060 0.000 1.386 17 E HN 1.171 nan 8.360 nan 0.000 0.426 18 G N 0.425 109.273 108.800 0.080 0.000 3.190 18 G HA2 -0.177 3.792 3.960 0.015 0.000 0.686 18 G HA3 -0.177 3.792 3.960 0.015 0.000 0.686 18 G C -0.080 174.958 174.900 0.229 0.000 1.033 18 G CA -0.162 45.000 45.100 0.102 0.000 0.797 18 G HN 0.616 nan 8.290 nan 0.000 0.567 19 F N 0.780 120.738 119.950 0.014 0.000 2.798 19 F HA 0.523 5.059 4.527 0.015 0.000 0.291 19 F C 0.145 175.952 175.800 0.012 0.000 1.174 19 F CA -1.024 56.987 58.000 0.018 0.000 1.392 19 F CB 0.359 39.370 39.000 0.019 0.000 0.966 19 F HN 0.273 nan 8.300 nan 0.000 0.509 20 N N 1.119 119.949 118.700 0.217 0.000 2.371 20 N HA 0.048 4.797 4.740 0.015 0.000 0.291 20 N C 0.744 176.275 175.510 0.035 0.000 1.053 20 N CA -0.066 53.010 53.050 0.043 0.000 0.870 20 N CB 2.119 40.656 38.487 0.083 0.000 1.503 20 N HN 0.115 nan 8.380 nan 0.000 0.485 21 T N 1.368 115.917 114.554 -0.009 0.000 2.737 21 T HA -0.180 4.179 4.350 0.015 0.000 0.269 21 T C 1.731 176.427 174.700 -0.007 0.000 1.040 21 T CA 1.781 63.874 62.100 -0.011 0.000 1.142 21 T CB 0.198 69.047 68.868 -0.032 0.000 0.861 21 T HN 0.472 nan 8.240 nan 0.000 0.456 22 R N 0.012 120.507 120.500 -0.008 0.000 2.115 22 R HA -0.007 4.342 4.340 0.015 0.000 0.226 22 R C 1.959 178.255 176.300 -0.007 0.000 1.100 22 R CA 1.572 57.663 56.100 -0.014 0.000 0.980 22 R CB -0.139 30.152 30.300 -0.015 0.000 0.875 22 R HN 0.370 nan 8.270 nan 0.000 0.445 23 D N 0.012 120.422 120.400 0.016 0.000 2.149 23 D HA -0.058 4.590 4.640 0.015 0.000 0.201 23 D C 1.648 177.950 176.300 0.004 0.000 0.972 23 D CA 1.413 55.424 54.000 0.018 0.000 0.835 23 D CB -0.249 40.581 40.800 0.051 0.000 0.966 23 D HN 0.321 nan 8.370 nan 0.000 0.476 24 A N 0.642 123.471 122.820 0.015 0.000 1.933 24 A HA -0.105 4.224 4.320 0.015 0.000 0.218 24 A C 2.208 179.772 177.584 -0.033 0.000 1.175 24 A CA 0.865 52.902 52.037 0.000 0.000 0.628 24 A CB -0.771 18.242 19.000 0.022 0.000 0.814 24 A HN 0.275 nan 8.150 nan 0.000 0.444 25 L N -0.741 120.471 121.223 -0.018 0.000 2.056 25 L HA -0.193 4.156 4.340 0.015 0.000 0.207 25 L C 2.554 179.386 176.870 -0.064 0.000 1.078 25 L CA 1.787 56.623 54.840 -0.007 0.000 0.749 25 L CB -0.324 41.717 42.059 -0.030 0.000 0.901 25 L HN 0.495 nan 8.230 nan 0.000 0.433 26 C N -0.284 118.975 119.300 -0.068 0.000 2.436 26 C HA -0.182 4.286 4.460 0.015 0.000 0.277 26 C C 2.737 177.674 174.990 -0.088 0.000 1.241 26 C CA 1.155 60.124 59.018 -0.081 0.000 1.721 26 C CB -0.814 26.896 27.740 -0.048 0.000 2.043 26 C HN 0.522 nan 8.230 nan 0.000 0.472 27 K N 1.045 121.403 120.400 -0.069 0.000 2.074 27 K HA -0.241 4.088 4.320 0.015 0.000 0.209 27 K C 2.279 178.806 176.600 -0.121 0.000 1.048 27 K CA 1.525 57.769 56.287 -0.072 0.000 0.926 27 K CB -0.187 32.282 32.500 -0.051 0.000 0.713 27 K HN 0.235 nan 8.250 nan 0.000 0.444 28 K N 1.425 121.720 120.400 -0.175 0.000 2.002 28 K HA -0.075 4.254 4.320 0.015 0.000 0.209 28 K C 0.519 176.928 176.600 -0.318 0.000 1.048 28 K CA 0.951 57.049 56.287 -0.315 0.000 0.930 28 K CB -0.487 31.714 32.500 -0.499 0.000 0.714 28 K HN 0.240 nan 8.250 nan 0.000 0.438 29 I N 2.417 122.817 120.570 -0.283 0.000 2.907 29 I HA -0.168 4.011 4.170 0.015 0.000 0.285 29 I C 0.038 176.089 176.117 -0.111 0.000 1.189 29 I CA 0.531 61.657 61.300 -0.290 0.000 1.376 29 I CB -0.045 37.718 38.000 -0.394 0.000 1.420 29 I HN 0.115 nan 8.210 nan 0.000 0.544 38 D N 2.687 123.251 120.400 0.274 0.000 2.382 38 D HA 0.329 4.978 4.640 0.015 0.000 0.245 38 D C -1.821 174.768 176.300 0.481 0.000 1.120 38 D CA -0.767 53.402 54.000 0.282 0.000 0.890 38 D CB 1.905 42.854 40.800 0.249 0.000 1.201 38 D HN 0.134 nan 8.370 nan 0.000 0.433 39 P HA 0.170 nan 4.420 nan 0.000 0.269 39 P C -0.739 176.798 177.300 0.396 0.000 1.215 39 P CA -0.196 63.114 63.100 0.349 0.000 0.780 39 P CB 0.398 32.182 31.700 0.140 0.000 0.898 40 F N -1.039 118.962 119.950 0.086 0.000 2.693 40 F HA 0.658 5.193 4.527 0.014 0.000 0.309 40 F C -1.801 173.967 175.800 -0.054 0.000 1.129 40 F CA -1.423 56.622 58.000 0.075 0.000 0.948 40 F CB 0.775 39.860 39.000 0.142 0.000 1.315 40 F HN 0.052 nan 8.300 nan 0.000 0.447 41 F N 1.338 121.428 119.950 0.233 0.000 2.458 41 F HA 0.736 5.272 4.527 0.013 0.000 0.330 41 F C -0.397 175.458 175.800 0.091 0.000 1.082 41 F CA -1.186 56.855 58.000 0.070 0.000 0.995 41 F CB 2.206 41.278 39.000 0.120 0.000 1.170 41 F HN 0.364 nan 8.300 nan 0.000 0.478 42 V N 2.733 122.745 119.914 0.164 0.000 2.407 42 V HA 0.661 4.790 4.120 0.015 0.000 0.291 42 V C -0.535 175.426 176.094 -0.222 0.000 1.018 42 V CA -0.767 61.537 62.300 0.006 0.000 0.842 42 V CB 1.334 33.176 31.823 0.033 0.000 0.996 42 V HN 0.826 nan 8.190 nan 0.000 0.426 43 A N 3.200 125.722 122.820 -0.497 0.000 2.287 43 A HA 0.617 4.946 4.320 0.015 0.000 0.317 43 A C -0.407 176.953 177.584 -0.374 0.000 1.220 43 A CA -0.462 51.082 52.037 -0.823 0.000 0.835 43 A CB 0.753 18.796 19.000 -1.595 0.000 1.180 43 A HN 0.736 nan 8.150 nan 0.000 0.500 44 D N 3.382 123.633 120.400 -0.248 0.000 2.453 44 D HA 0.238 4.887 4.640 0.015 0.000 0.223 44 D C 0.981 177.242 176.300 -0.066 0.000 1.183 44 D CA -0.181 53.755 54.000 -0.107 0.000 0.933 44 D CB 0.239 40.995 40.800 -0.074 0.000 1.038 44 D HN 0.484 nan 8.370 nan 0.000 0.513 45 L N 2.512 123.718 121.223 -0.030 0.000 2.265 45 L HA -0.042 4.307 4.340 0.015 0.000 0.215 45 L C 2.326 179.195 176.870 -0.001 0.000 1.117 45 L CA 1.062 55.900 54.840 -0.004 0.000 0.782 45 L CB -0.173 41.899 42.059 0.022 0.000 0.914 45 L HN 0.441 nan 8.230 nan 0.000 0.441 46 G N -0.389 108.409 108.800 -0.004 0.000 2.443 46 G HA2 -0.287 3.682 3.960 0.015 0.000 0.219 46 G HA3 -0.287 3.682 3.960 0.015 0.000 0.219 46 G C 1.190 176.082 174.900 -0.013 0.000 1.131 46 G CA 0.809 45.904 45.100 -0.008 0.000 0.775 46 G HN 0.363 nan 8.290 nan 0.000 0.547 47 D N 0.316 120.704 120.400 -0.021 0.000 2.183 47 D HA -0.022 4.626 4.640 0.015 0.000 0.203 47 D C 2.424 178.723 176.300 -0.002 0.000 0.969 47 D CA 0.378 54.364 54.000 -0.023 0.000 0.842 47 D CB -0.130 40.653 40.800 -0.029 0.000 0.957 47 D HN 0.370 nan 8.370 nan 0.000 0.484 48 I N -0.396 120.185 120.570 0.019 0.000 2.202 48 I HA -0.222 3.957 4.170 0.015 0.000 0.242 48 I C 2.327 178.512 176.117 0.115 0.000 1.091 48 I CA 0.472 61.811 61.300 0.065 0.000 1.368 48 I CB -0.243 37.766 38.000 0.016 0.000 1.058 48 I HN -0.030 nan 8.210 nan 0.000 0.410 49 V N 1.072 121.028 119.914 0.069 0.000 2.282 49 V HA -0.321 3.808 4.120 0.015 0.000 0.249 49 V C 2.595 178.769 176.094 0.134 0.000 1.057 49 V CA 1.997 64.356 62.300 0.100 0.000 1.032 49 V CB -0.831 31.024 31.823 0.053 0.000 0.645 49 V HN 0.387 nan 8.190 nan 0.000 0.447 50 R N -0.199 120.345 120.500 0.073 0.000 2.081 50 R HA -0.132 4.217 4.340 0.015 0.000 0.235 50 R C 2.442 178.786 176.300 0.075 0.000 1.131 50 R CA 1.120 57.255 56.100 0.058 0.000 0.960 50 R CB -0.326 29.980 30.300 0.010 0.000 0.856 50 R HN 0.400 nan 8.270 nan 0.000 0.436 51 K N -0.134 120.293 120.400 0.045 0.000 2.097 51 K HA -0.181 4.148 4.320 0.015 0.000 0.206 51 K C 1.929 178.661 176.600 0.220 0.000 1.049 51 K CA 1.420 57.692 56.287 -0.026 0.000 0.933 51 K CB -0.414 31.911 32.500 -0.292 0.000 0.717 51 K HN 0.288 nan 8.250 nan 0.000 0.442 52 H N 1.655 120.862 119.070 0.229 0.000 2.357 52 H HA -0.038 4.526 4.556 0.015 0.000 0.301 52 H C 1.629 177.108 175.328 0.252 0.000 1.082 52 H CA 1.832 58.078 56.048 0.329 0.000 1.342 52 H CB 0.194 30.126 29.762 0.283 0.000 1.389 52 H HN 0.307 nan 8.280 nan 0.000 0.511 53 E N -0.993 119.296 120.200 0.148 0.000 2.085 53 E HA -0.148 4.211 4.350 0.015 0.000 0.194 53 E C 2.000 178.644 176.600 0.073 0.000 0.994 53 E CA 1.659 58.097 56.400 0.064 0.000 0.801 53 E CB -0.067 29.678 29.700 0.076 0.000 0.743 53 E HN 0.442 nan 8.360 nan 0.000 0.453 54 T N 0.781 115.416 114.554 0.136 0.000 2.867 54 T HA -0.156 4.203 4.350 0.015 0.000 0.268 54 T C 1.180 176.024 174.700 0.240 0.000 1.057 54 T CA 0.731 62.942 62.100 0.185 0.000 1.136 54 T CB -0.206 68.804 68.868 0.237 0.000 0.874 54 T HN 0.392 nan 8.240 nan 0.000 0.466 55 W N 2.498 123.820 121.300 0.037 0.000 2.354 55 W HA -0.070 4.599 4.660 0.015 0.000 0.315 55 W C 1.790 178.253 176.519 -0.094 0.000 1.206 55 W CA 1.092 58.402 57.345 -0.059 0.000 1.290 55 W CB -0.312 29.005 29.460 -0.238 0.000 1.152 55 W HN 0.217 nan 8.180 nan 0.000 0.489 56 K N 0.271 120.716 120.400 0.075 0.000 2.152 56 K HA -0.235 4.094 4.320 0.015 0.000 0.206 56 K C 2.157 178.718 176.600 -0.065 0.000 1.048 56 K CA 1.795 58.078 56.287 -0.007 0.000 0.933 56 K CB -0.378 32.082 32.500 -0.066 0.000 0.721 56 K HN 0.087 nan 8.250 nan 0.000 0.447 57 K N 0.564 120.933 120.400 -0.051 0.000 2.116 57 K HA -0.088 4.241 4.320 0.015 0.000 0.203 57 K C 1.705 178.228 176.600 -0.128 0.000 1.052 57 K CA 1.299 57.549 56.287 -0.062 0.000 0.952 57 K CB 0.093 32.581 32.500 -0.020 0.000 0.729 57 K HN 0.150 nan 8.250 nan 0.000 0.446 58 C N 0.364 119.547 119.300 -0.195 0.000 2.590 58 C HA 0.282 4.751 4.460 0.015 0.000 0.272 58 C C 1.091 175.797 174.990 -0.474 0.000 1.338 58 C CA -0.273 58.537 59.018 -0.346 0.000 1.746 58 C CB -0.187 27.248 27.740 -0.508 0.000 2.020 58 C HN 0.370 nan 8.230 nan 0.000 0.531 59 L N 1.490 122.382 121.223 -0.552 0.000 2.783 59 L HA 0.201 4.550 4.340 0.015 0.000 0.265 59 L C -1.415 175.263 176.870 -0.320 0.000 1.398 59 L CA -0.800 53.695 54.840 -0.575 0.000 0.802 59 L CB 0.768 42.181 42.059 -1.077 0.000 1.126 59 L HN 0.047 nan 8.230 nan 0.000 0.529 60 P HA -0.176 nan 4.420 nan 0.000 0.219 60 P C 1.079 178.372 177.300 -0.011 0.000 1.146 60 P CA 1.213 64.275 63.100 -0.064 0.000 0.808 60 P CB 0.207 31.872 31.700 -0.057 0.000 0.779 61 R N -0.552 119.929 120.500 -0.031 0.000 2.297 61 R HA 0.163 4.512 4.340 0.015 0.000 0.197 61 R C 0.250 176.584 176.300 0.058 0.000 0.943 61 R CA 0.122 56.230 56.100 0.014 0.000 1.038 61 R CB 0.195 30.494 30.300 -0.002 0.000 0.957 61 R HN 0.102 nan 8.270 nan 0.000 0.484 62 V N 1.459 121.425 119.914 0.087 0.000 2.384 62 V HA 0.160 4.288 4.120 0.015 0.000 0.287 62 V C 0.107 176.440 176.094 0.397 0.000 1.020 62 V CA -0.543 61.886 62.300 0.215 0.000 0.850 62 V CB 1.758 33.700 31.823 0.200 0.000 0.987 62 V HN 0.005 nan 8.190 nan 0.000 0.436 63 T N 8.551 123.288 114.554 0.306 0.000 2.749 63 T HA 0.299 4.658 4.350 0.015 0.000 0.295 63 T C -2.392 172.449 174.700 0.235 0.000 0.936 63 T CA -0.792 61.464 62.100 0.259 0.000 1.060 63 T CB 1.143 70.163 68.868 0.254 0.000 0.904 63 T HN 0.501 nan 8.240 nan 0.000 0.500 64 P HA 0.327 nan 4.420 nan 0.000 0.287 64 P C -1.080 176.055 177.300 -0.274 0.000 1.281 64 P CA -0.534 62.409 63.100 -0.260 0.000 0.781 64 P CB 0.468 31.712 31.700 -0.760 0.000 0.903 65 F N 3.348 123.176 119.950 -0.202 0.000 2.311 65 F HA 0.217 4.752 4.527 0.014 0.000 0.371 65 F C 0.686 176.374 175.800 -0.187 0.000 1.083 65 F CA -0.937 56.940 58.000 -0.206 0.000 1.113 65 F CB 0.257 39.198 39.000 -0.098 0.000 1.349 65 F HN 0.282 nan 8.300 nan 0.000 0.470 66 Y N 3.158 123.225 120.300 -0.387 0.000 2.805 66 Y HA 0.272 4.831 4.550 0.015 0.000 0.331 66 Y C 0.330 176.215 175.900 -0.024 0.000 1.241 66 Y CA -0.933 57.009 58.100 -0.263 0.000 1.546 66 Y CB 0.398 38.574 38.460 -0.473 0.000 1.248 66 Y HN 0.619 nan 8.280 nan 0.000 0.559 67 A N 7.067 129.489 122.820 -0.664 0.000 2.544 67 A HA 0.304 4.633 4.320 0.015 0.000 0.301 67 A C 0.989 178.038 177.584 -0.892 0.000 1.368 67 A CA -0.160 51.559 52.037 -0.530 0.000 1.045 67 A CB -0.589 18.252 19.000 -0.265 0.000 1.129 67 A HN 0.899 nan 8.150 nan 0.000 0.540 68 V N 3.687 123.291 119.914 -0.516 0.000 2.453 68 V HA -0.364 3.764 4.120 0.015 0.000 0.252 68 V C 2.648 178.596 176.094 -0.243 0.000 1.068 68 V CA 2.599 64.730 62.300 -0.282 0.000 1.070 68 V CB -0.812 30.972 31.823 -0.065 0.000 0.664 68 V HN 1.061 nan 8.190 nan 0.000 0.461 69 K N -0.188 120.090 120.400 -0.204 0.000 2.211 69 K HA -0.239 4.090 4.320 0.015 0.000 0.204 69 K C 2.231 178.739 176.600 -0.153 0.000 1.047 69 K CA 1.838 58.053 56.287 -0.120 0.000 0.935 69 K CB -1.143 31.338 32.500 -0.032 0.000 0.728 69 K HN 0.480 nan 8.250 nan 0.000 0.452 70 C N 1.155 120.269 119.300 -0.309 0.000 2.425 70 C HA -0.027 4.442 4.460 0.015 0.000 0.277 70 C C 0.484 175.178 174.990 -0.494 0.000 1.280 70 C CA 1.087 59.705 59.018 -0.666 0.000 1.744 70 C CB -1.330 26.028 27.740 -0.638 0.000 1.989 70 C HN 0.766 nan 8.230 nan 0.000 0.491 71 N N -0.828 117.726 118.700 -0.244 0.000 3.063 71 N HA 0.105 4.853 4.740 0.015 0.000 0.242 71 N C -1.084 174.389 175.510 -0.060 0.000 1.146 71 N CA 0.147 53.074 53.050 -0.206 0.000 0.974 71 N CB 0.640 38.953 38.487 -0.290 0.000 1.584 71 N HN 0.342 nan 8.380 nan 0.000 0.636 72 D N 1.658 121.970 120.400 -0.148 0.000 2.388 72 D HA 0.005 4.654 4.640 0.015 0.000 0.221 72 D C -0.073 176.074 176.300 -0.256 0.000 1.133 72 D CA -0.172 53.724 54.000 -0.173 0.000 0.831 72 D CB 0.040 40.691 40.800 -0.249 0.000 0.962 72 D HN 0.481 nan 8.370 nan 0.000 0.502 73 D N 0.270 120.583 120.400 -0.146 0.000 2.525 73 D HA -0.189 4.460 4.640 0.015 0.000 0.235 73 D C 0.526 176.798 176.300 -0.046 0.000 1.137 73 D CA -0.100 53.868 54.000 -0.053 0.000 0.868 73 D CB 0.540 41.434 40.800 0.156 0.000 1.180 73 D HN 0.138 nan 8.370 nan 0.000 0.465 74 W N 3.553 124.856 121.300 0.006 0.000 2.350 74 W HA -0.141 4.528 4.660 0.016 0.000 0.289 74 W C 2.056 178.524 176.519 -0.086 0.000 1.215 74 W CA 0.409 57.725 57.345 -0.048 0.000 1.236 74 W CB -0.249 29.181 29.460 -0.049 0.000 1.130 74 W HN 0.507 nan 8.180 nan 0.000 0.541 75 R N -0.503 120.053 120.500 0.094 0.000 2.119 75 R HA -0.066 4.282 4.340 0.015 0.000 0.222 75 R C 2.189 178.476 176.300 -0.022 0.000 1.088 75 R CA 0.873 56.919 56.100 -0.089 0.000 0.984 75 R CB -1.210 28.740 30.300 -0.582 0.000 0.884 75 R HN -0.044 nan 8.270 nan 0.000 0.447 76 V N 0.717 120.656 119.914 0.041 0.000 2.358 76 V HA -0.195 3.934 4.120 0.015 0.000 0.246 76 V C 2.119 178.166 176.094 -0.078 0.000 1.047 76 V CA 1.590 63.887 62.300 -0.005 0.000 1.035 76 V CB -0.380 31.467 31.823 0.039 0.000 0.658 76 V HN 0.232 nan 8.190 nan 0.000 0.452 77 L N 0.115 121.324 121.223 -0.023 0.000 2.072 77 L HA -0.024 4.325 4.340 0.015 0.000 0.205 77 L C 2.642 179.518 176.870 0.009 0.000 1.079 77 L CA 1.630 56.463 54.840 -0.012 0.000 0.752 77 L CB -1.159 40.833 42.059 -0.112 0.000 0.906 77 L HN 0.464 nan 8.230 nan 0.000 0.436 78 G N -0.736 108.076 108.800 0.018 0.000 2.432 78 G HA2 -0.207 3.761 3.960 0.015 0.000 0.219 78 G HA3 -0.207 3.761 3.960 0.015 0.000 0.219 78 G C 1.588 176.471 174.900 -0.028 0.000 1.135 78 G CA 1.207 46.308 45.100 0.000 0.000 0.767 78 G HN 0.256 nan 8.290 nan 0.000 0.550 79 T N 1.281 115.804 114.554 -0.052 0.000 2.701 79 T HA -0.006 4.353 4.350 0.015 0.000 0.263 79 T C 2.441 177.054 174.700 -0.146 0.000 1.040 79 T CA 0.838 62.885 62.100 -0.088 0.000 1.147 79 T CB -0.220 68.596 68.868 -0.086 0.000 0.865 79 T HN 0.144 nan 8.240 nan 0.000 0.426 80 L N 0.870 121.975 121.223 -0.197 0.000 2.083 80 L HA -0.070 4.278 4.340 0.015 0.000 0.209 80 L C 2.979 179.717 176.870 -0.219 0.000 1.083 80 L CA 1.094 55.717 54.840 -0.362 0.000 0.752 80 L CB -0.636 41.101 42.059 -0.536 0.000 0.899 80 L HN 0.233 nan 8.230 nan 0.000 0.433 81 A N 0.064 122.930 122.820 0.078 0.000 1.902 81 A HA -0.157 4.171 4.320 0.015 0.000 0.217 81 A C 2.498 180.068 177.584 -0.023 0.000 1.181 81 A CA 1.734 53.852 52.037 0.134 0.000 0.623 81 A CB -0.710 18.383 19.000 0.154 0.000 0.818 81 A HN 0.386 nan 8.150 nan 0.000 0.443 82 A N -0.724 122.063 122.820 -0.055 0.000 2.066 82 A HA 0.142 4.471 4.320 0.015 0.000 0.218 82 A C 1.953 179.485 177.584 -0.088 0.000 1.157 82 A CA 1.081 53.080 52.037 -0.063 0.000 0.670 82 A CB -0.452 18.500 19.000 -0.079 0.000 0.804 82 A HN 0.456 nan 8.150 nan 0.000 0.453 83 L N -1.339 119.783 121.223 -0.168 0.000 2.552 83 L HA 0.138 4.487 4.340 0.015 0.000 0.227 83 L C 1.637 178.371 176.870 -0.226 0.000 1.146 83 L CA 0.633 55.340 54.840 -0.222 0.000 0.858 83 L CB -0.131 41.654 42.059 -0.456 0.000 0.969 83 L HN 0.576 nan 8.230 nan 0.000 0.451 84 G N 0.400 109.076 108.800 -0.206 0.000 2.132 84 G HA2 -0.268 3.700 3.960 0.015 0.000 0.234 84 G HA3 -0.268 3.700 3.960 0.015 0.000 0.234 84 G C 0.405 175.137 174.900 -0.280 0.000 0.989 84 G CA 0.312 45.315 45.100 -0.162 0.000 0.676 84 G HN 0.382 nan 8.290 nan 0.000 0.522 85 T N -1.459 112.804 114.554 -0.485 0.000 2.788 85 T HA 0.696 5.054 4.350 0.015 0.000 0.280 85 T C 1.163 175.359 174.700 -0.841 0.000 0.984 85 T CA 0.508 62.209 62.100 -0.665 0.000 0.972 85 T CB 1.957 70.291 68.868 -0.890 0.000 1.039 85 T HN 1.394 nan 8.240 nan 0.000 0.530 86 G N -0.635 107.489 108.800 -1.125 0.000 2.568 86 G HA2 0.639 4.608 3.960 0.015 0.000 0.293 86 G HA3 0.639 4.608 3.960 0.015 0.000 0.293 86 G C -1.435 172.760 174.900 -1.175 0.000 1.347 86 G CA -1.100 43.231 45.100 -1.281 0.000 1.039 86 G HN 0.631 nan 8.290 nan 0.000 0.523 87 F N -0.716 119.191 119.950 -0.071 0.000 2.561 87 F HA 0.314 4.850 4.527 0.014 0.000 0.313 87 F C -0.799 175.126 175.800 0.209 0.000 1.126 87 F CA -0.871 57.178 58.000 0.082 0.000 0.918 87 F CB 2.622 41.643 39.000 0.036 0.000 1.199 87 F HN 0.372 nan 8.300 nan 0.000 0.444 88 D N 2.958 123.508 120.400 0.249 0.000 2.359 88 D HA 0.410 5.058 4.640 0.015 0.000 0.230 88 D C -1.071 175.274 176.300 0.075 0.000 1.118 88 D CA -0.005 54.084 54.000 0.147 0.000 0.844 88 D CB 0.717 41.551 40.800 0.057 0.000 1.059 88 D HN 0.437 nan 8.370 nan 0.000 0.493 89 C N 3.131 122.475 119.300 0.073 0.000 2.391 89 C HA 0.821 5.290 4.460 0.015 0.000 0.339 89 C C 1.287 176.275 174.990 -0.003 0.000 1.205 89 C CA -0.518 58.493 59.018 -0.012 0.000 1.937 89 C CB 0.906 28.602 27.740 -0.074 0.000 2.341 89 C HN 0.807 nan 8.230 nan 0.000 0.516 90 A N 1.487 124.292 122.820 -0.025 0.000 2.431 90 A HA 0.556 4.884 4.320 0.015 0.000 0.239 90 A C 0.549 178.200 177.584 0.111 0.000 1.230 90 A CA 0.403 52.492 52.037 0.087 0.000 0.928 90 A CB -0.058 18.970 19.000 0.045 0.000 1.006 90 A HN 1.136 nan 8.150 nan 0.000 0.520 91 S N -1.227 114.414 115.700 -0.098 0.000 2.611 91 S HA 0.260 4.739 4.470 0.015 0.000 0.268 91 S C 0.393 174.826 174.600 -0.278 0.000 1.156 91 S CA -0.081 58.105 58.200 -0.022 0.000 0.817 91 S CB 0.357 63.587 63.200 0.050 0.000 1.122 91 S HN 0.228 nan 8.310 nan 0.000 0.466 92 N N 0.992 119.439 118.700 -0.421 0.000 2.223 92 N HA -0.108 4.640 4.740 0.015 0.000 0.185 92 N C 1.214 176.414 175.510 -0.518 0.000 1.016 92 N CA 2.202 54.890 53.050 -0.603 0.000 0.863 92 N CB -1.513 36.342 38.487 -1.053 0.000 0.983 92 N HN 0.637 nan 8.380 nan 0.000 0.429 93 T N 1.203 115.526 114.554 -0.385 0.000 2.777 93 T HA -0.059 4.299 4.350 0.015 0.000 0.266 93 T C 1.561 176.143 174.700 -0.196 0.000 1.040 93 T CA 1.308 63.248 62.100 -0.266 0.000 1.141 93 T CB -0.116 68.637 68.868 -0.190 0.000 0.868 93 T HN 0.426 nan 8.240 nan 0.000 0.444 94 E N 0.546 120.636 120.200 -0.182 0.000 2.106 94 E HA -0.019 4.340 4.350 0.015 0.000 0.192 94 E C 2.195 178.716 176.600 -0.130 0.000 0.984 94 E CA 0.763 57.069 56.400 -0.157 0.000 0.806 94 E CB -0.235 29.382 29.700 -0.138 0.000 0.750 94 E HN 0.470 nan 8.360 nan 0.000 0.458 95 I N 1.351 121.845 120.570 -0.127 0.000 2.179 95 I HA -0.320 3.858 4.170 0.015 0.000 0.242 95 I C 2.856 178.991 176.117 0.031 0.000 1.088 95 I CA 1.292 62.567 61.300 -0.041 0.000 1.357 95 I CB -0.251 37.757 38.000 0.015 0.000 1.051 95 I HN 0.136 nan 8.210 nan 0.000 0.409 96 Q N 1.089 120.922 119.800 0.055 0.000 2.124 96 Q HA -0.261 4.088 4.340 0.015 0.000 0.202 96 Q C 2.355 178.381 176.000 0.043 0.000 0.977 96 Q CA 1.540 57.398 55.803 0.091 0.000 0.850 96 Q CB -0.024 28.721 28.738 0.013 0.000 0.901 96 Q HN 0.361 nan 8.270 nan 0.000 0.429 97 R N -0.571 119.920 120.500 -0.015 0.000 2.066 97 R HA -0.103 4.245 4.340 0.015 0.000 0.232 97 R C 2.216 178.515 176.300 -0.002 0.000 1.131 97 R CA 1.462 57.567 56.100 0.009 0.000 0.955 97 R CB -0.110 30.095 30.300 -0.157 0.000 0.851 97 R HN 0.182 nan 8.270 nan 0.000 0.432 98 V N 1.357 121.199 119.914 -0.120 0.000 2.295 98 V HA -0.238 3.891 4.120 0.015 0.000 0.246 98 V C 2.402 178.424 176.094 -0.120 0.000 1.049 98 V CA 1.660 63.819 62.300 -0.235 0.000 1.024 98 V CB -0.484 31.160 31.823 -0.298 0.000 0.648 98 V HN 0.329 nan 8.190 nan 0.000 0.447 99 R N 0.545 121.020 120.500 -0.041 0.000 2.152 99 R HA -0.062 4.287 4.340 0.015 0.000 0.232 99 R C 2.373 178.672 176.300 -0.000 0.000 1.117 99 R CA 1.256 57.349 56.100 -0.012 0.000 0.981 99 R CB -1.279 29.027 30.300 0.010 0.000 0.870 99 R HN 0.582 nan 8.270 nan 0.000 0.451 100 G N 1.791 110.608 108.800 0.029 0.000 2.448 100 G HA2 -0.176 3.793 3.960 0.015 0.000 0.219 100 G HA3 -0.176 3.793 3.960 0.015 0.000 0.219 100 G C 1.389 176.291 174.900 0.003 0.000 1.127 100 G CA 0.577 45.703 45.100 0.042 0.000 0.766 100 G HN 0.489 nan 8.290 nan 0.000 0.552 101 I N -2.828 117.746 120.570 0.006 0.000 3.855 101 I HA 0.518 4.696 4.170 0.015 0.000 0.327 101 I C 1.338 177.430 176.117 -0.042 0.000 1.359 101 I CA 0.227 61.507 61.300 -0.033 0.000 1.142 101 I CB -0.058 37.938 38.000 -0.006 0.000 1.041 101 I HN 0.136 nan 8.210 nan 0.000 0.403 102 G N 1.333 110.113 108.800 -0.033 0.000 2.143 102 G HA2 -0.218 3.751 3.960 0.015 0.000 0.249 102 G HA3 -0.218 3.751 3.960 0.015 0.000 0.249 102 G C 0.114 175.008 174.900 -0.010 0.000 0.981 102 G CA 0.087 45.174 45.100 -0.022 0.000 0.665 102 G HN 0.310 nan 8.290 nan 0.000 0.528 103 V N 3.346 123.249 119.914 -0.019 0.000 2.508 103 V HA 0.375 4.504 4.120 0.015 0.000 0.281 103 V C -0.817 175.296 176.094 0.032 0.000 1.041 103 V CA -1.014 61.295 62.300 0.016 0.000 1.016 103 V CB 1.276 33.099 31.823 0.001 0.000 0.984 103 V HN 0.302 nan 8.190 nan 0.000 0.478 104 P HA 0.139 nan 4.420 nan 0.000 0.269 104 P C -2.118 175.226 177.300 0.074 0.000 1.209 104 P CA -1.456 61.674 63.100 0.050 0.000 0.776 104 P CB 0.529 32.259 31.700 0.050 0.000 0.876 105 P HA -0.165 nan 4.420 nan 0.000 0.221 105 P C 0.851 178.225 177.300 0.125 0.000 1.145 105 P CA 1.528 64.678 63.100 0.083 0.000 0.795 105 P CB 0.061 31.793 31.700 0.054 0.000 0.775 106 E N 0.410 120.682 120.200 0.120 0.000 2.338 106 E HA -0.096 4.263 4.350 0.015 0.000 0.197 106 E C 1.443 178.176 176.600 0.222 0.000 1.007 106 E CA 0.887 57.377 56.400 0.149 0.000 0.849 106 E CB -0.515 29.257 29.700 0.120 0.000 0.774 106 E HN 0.354 nan 8.360 nan 0.000 0.506 107 K N 0.435 120.957 120.400 0.203 0.000 2.500 107 K HA 0.252 4.581 4.320 0.015 0.000 0.206 107 K C -0.335 176.477 176.600 0.354 0.000 1.034 107 K CA 0.027 56.439 56.287 0.209 0.000 1.179 107 K CB 0.383 32.928 32.500 0.076 0.000 0.884 107 K HN 0.106 nan 8.250 nan 0.000 0.493 108 I N 1.444 122.244 120.570 0.384 0.000 2.498 108 I HA 0.363 4.542 4.170 0.015 0.000 0.290 108 I C -0.563 175.722 176.117 0.279 0.000 1.032 108 I CA -0.880 60.634 61.300 0.357 0.000 1.073 108 I CB 1.969 40.097 38.000 0.213 0.000 1.251 108 I HN -0.119 nan 8.210 nan 0.000 0.426 109 I N 5.682 126.395 120.570 0.238 0.000 2.433 109 I HA 0.205 4.384 4.170 0.015 0.000 0.292 109 I C -0.965 175.247 176.117 0.157 0.000 1.001 109 I CA -0.839 60.505 61.300 0.073 0.000 1.119 109 I CB 1.922 39.823 38.000 -0.166 0.000 1.289 109 I HN 0.473 nan 8.210 nan 0.000 0.438 110 Y N 6.541 126.850 120.300 0.015 0.000 2.714 110 Y HA 0.442 4.999 4.550 0.013 0.000 0.333 110 Y C 0.584 176.468 175.900 -0.026 0.000 1.220 110 Y CA -1.708 56.406 58.100 0.023 0.000 1.513 110 Y CB 0.450 38.948 38.460 0.062 0.000 1.435 110 Y HN 0.590 nan 8.280 nan 0.000 0.489 111 A N 4.669 127.595 122.820 0.177 0.000 3.019 111 A HA 0.126 4.455 4.320 0.015 0.000 0.262 111 A C 0.354 177.888 177.584 -0.083 0.000 1.509 111 A CA -0.400 51.631 52.037 -0.010 0.000 1.159 111 A CB -1.027 17.930 19.000 -0.071 0.000 1.042 111 A HN 0.785 nan 8.150 nan 0.000 0.641 112 N N 0.493 119.160 118.700 -0.055 0.000 2.446 112 N HA 0.365 5.114 4.740 0.015 0.000 0.265 112 N C -2.229 173.139 175.510 -0.236 0.000 0.975 112 N CA -1.978 50.982 53.050 -0.149 0.000 0.928 112 N CB 1.855 40.384 38.487 0.070 0.000 1.160 112 N HN -0.085 nan 8.380 nan 0.000 0.495 113 P HA 0.022 nan 4.420 nan 0.000 0.221 113 P C -0.445 176.845 177.300 -0.017 0.000 1.150 113 P CA 0.645 63.644 63.100 -0.169 0.000 0.800 113 P CB 0.276 31.844 31.700 -0.220 0.000 0.787 114 C N 0.969 120.289 119.300 0.032 0.000 2.647 114 C HA 0.358 4.827 4.460 0.015 0.000 0.273 114 C C 0.201 175.210 174.990 0.031 0.000 1.088 114 C CA -0.913 58.158 59.018 0.087 0.000 1.529 114 C CB -0.621 27.244 27.740 0.209 0.000 1.810 114 C HN 0.114 nan 8.230 nan 0.000 0.422 115 K N 1.401 121.781 120.400 -0.033 0.000 2.138 115 K HA 0.412 4.740 4.320 0.015 0.000 0.263 115 K C -0.052 176.530 176.600 -0.031 0.000 0.965 115 K CA -0.315 55.949 56.287 -0.038 0.000 0.868 115 K CB 1.385 33.793 32.500 -0.153 0.000 1.083 115 K HN 0.636 nan 8.250 nan 0.000 0.443 116 Q N 2.617 122.363 119.800 -0.090 0.000 2.337 116 Q HA 0.012 4.361 4.340 0.015 0.000 0.270 116 Q C 0.674 176.669 176.000 -0.007 0.000 1.002 116 Q CA 0.094 55.816 55.803 -0.135 0.000 0.888 116 Q CB 0.594 29.079 28.738 -0.421 0.000 1.222 116 Q HN 0.659 nan 8.270 nan 0.000 0.400 117 I N 2.290 122.872 120.570 0.020 0.000 2.151 117 I HA -0.390 3.789 4.170 0.015 0.000 0.243 117 I C 2.277 178.468 176.117 0.122 0.000 1.080 117 I CA 1.784 63.122 61.300 0.064 0.000 1.339 117 I CB -0.402 37.624 38.000 0.043 0.000 1.039 117 I HN 0.795 nan 8.210 nan 0.000 0.409 118 S N -0.325 115.459 115.700 0.141 0.000 2.419 118 S HA -0.227 4.252 4.470 0.015 0.000 0.233 118 S C 1.861 176.658 174.600 0.327 0.000 1.016 118 S CA 1.163 59.485 58.200 0.203 0.000 0.974 118 S CB -0.609 62.708 63.200 0.195 0.000 0.786 118 S HN 0.460 nan 8.310 nan 0.000 0.492 119 H N 1.517 120.673 119.070 0.144 0.000 2.395 119 H HA 0.284 4.849 4.556 0.015 0.000 0.299 119 H C 1.982 177.509 175.328 0.333 0.000 1.070 119 H CA 1.040 57.220 56.048 0.219 0.000 1.356 119 H CB -0.516 29.391 29.762 0.240 0.000 1.401 119 H HN 0.398 nan 8.280 nan 0.000 0.524 120 I N 0.085 120.886 120.570 0.386 0.000 2.226 120 I HA -0.263 3.916 4.170 0.015 0.000 0.245 120 I C 2.630 178.870 176.117 0.206 0.000 1.100 120 I CA 1.173 62.653 61.300 0.300 0.000 1.374 120 I CB -0.210 37.886 38.000 0.159 0.000 1.057 120 I HN 0.143 nan 8.210 nan 0.000 0.413 121 R N 0.031 120.629 120.500 0.164 0.000 2.096 121 R HA -0.237 4.112 4.340 0.015 0.000 0.235 121 R C 2.481 178.820 176.300 0.065 0.000 1.127 121 R CA 1.561 57.707 56.100 0.077 0.000 0.968 121 R CB -0.328 30.022 30.300 0.084 0.000 0.861 121 R HN 0.334 nan 8.270 nan 0.000 0.440 122 Y N 0.389 120.708 120.300 0.033 0.000 2.200 122 Y HA -0.118 4.442 4.550 0.017 0.000 0.290 122 Y C 2.030 177.918 175.900 -0.021 0.000 1.137 122 Y CA 1.401 59.493 58.100 -0.013 0.000 1.163 122 Y CB -0.311 38.118 38.460 -0.050 0.000 0.988 122 Y HN 0.149 nan 8.280 nan 0.000 0.518 123 A N 0.918 123.793 122.820 0.092 0.000 1.858 123 A HA -0.206 4.123 4.320 0.015 0.000 0.216 123 A C 2.412 179.929 177.584 -0.112 0.000 1.190 123 A CA 1.798 53.865 52.037 0.051 0.000 0.617 123 A CB -0.914 18.302 19.000 0.359 0.000 0.827 123 A HN 0.527 nan 8.150 nan 0.000 0.443 124 R N -0.226 120.112 120.500 -0.271 0.000 2.096 124 R HA -0.214 4.135 4.340 0.015 0.000 0.240 124 R C 1.214 177.331 176.300 -0.306 0.000 1.139 124 R CA 2.165 57.903 56.100 -0.605 0.000 0.952 124 R CB -0.551 29.268 30.300 -0.801 0.000 0.854 124 R HN 0.438 nan 8.270 nan 0.000 0.436 125 D N -0.222 120.020 120.400 -0.263 0.000 2.264 125 D HA -0.056 4.592 4.640 0.015 0.000 0.208 125 D C 1.406 177.547 176.300 -0.266 0.000 0.966 125 D CA 1.003 54.864 54.000 -0.231 0.000 0.864 125 D CB 0.062 40.734 40.800 -0.213 0.000 0.933 125 D HN 0.181 nan 8.370 nan 0.000 0.499 126 S N -1.166 114.332 115.700 -0.337 0.000 2.575 126 S HA 0.287 4.766 4.470 0.015 0.000 0.215 126 S C 1.585 176.106 174.600 -0.131 0.000 0.966 126 S CA 0.477 58.502 58.200 -0.291 0.000 0.911 126 S CB 0.885 63.836 63.200 -0.415 0.000 0.780 126 S HN 0.423 nan 8.310 nan 0.000 0.514 127 G N 1.016 109.763 108.800 -0.088 0.000 2.157 127 G HA2 -0.227 3.742 3.960 0.015 0.000 0.239 127 G HA3 -0.227 3.742 3.960 0.015 0.000 0.239 127 G C 0.069 175.002 174.900 0.056 0.000 0.982 127 G CA -0.082 45.013 45.100 -0.008 0.000 0.650 127 G HN 0.385 nan 8.290 nan 0.000 0.527 128 V N 1.549 121.506 119.914 0.070 0.000 2.408 128 V HA 0.377 4.506 4.120 0.015 0.000 0.267 128 V C 0.607 176.864 176.094 0.272 0.000 1.047 128 V CA 0.433 62.822 62.300 0.148 0.000 0.937 128 V CB 1.462 33.370 31.823 0.141 0.000 0.999 128 V HN 0.279 nan 8.190 nan 0.000 0.472 129 D N 2.778 123.300 120.400 0.204 0.000 2.454 129 D HA 0.112 4.761 4.640 0.015 0.000 0.214 129 D C 0.326 176.637 176.300 0.020 0.000 1.088 129 D CA 0.404 54.492 54.000 0.146 0.000 0.855 129 D CB 1.112 41.973 40.800 0.102 0.000 1.025 129 D HN 0.364 nan 8.370 nan 0.000 0.502 130 V N 2.414 122.361 119.914 0.055 0.000 2.432 130 V HA 0.415 4.544 4.120 0.015 0.000 0.275 130 V C 0.236 176.347 176.094 0.028 0.000 1.043 130 V CA 0.021 62.321 62.300 0.000 0.000 0.925 130 V CB 1.268 33.072 31.823 -0.032 0.000 0.985 130 V HN -0.038 nan 8.190 nan 0.000 0.466 131 M N 3.521 123.109 119.600 -0.020 0.000 2.618 131 M HA 0.535 5.024 4.480 0.015 0.000 0.281 131 M C -0.241 176.038 176.300 -0.035 0.000 1.267 131 M CA -0.572 54.706 55.300 -0.037 0.000 0.845 131 M CB 2.859 35.392 32.600 -0.113 0.000 1.732 131 M HN 0.673 nan 8.290 nan 0.000 0.461 132 T N -0.932 113.585 114.554 -0.061 0.000 2.948 132 T HA 0.916 5.275 4.350 0.015 0.000 0.285 132 T C -0.742 174.000 174.700 0.071 0.000 1.019 132 T CA -0.586 61.494 62.100 -0.034 0.000 1.013 132 T CB 1.593 70.381 68.868 -0.133 0.000 1.117 132 T HN 0.679 nan 8.240 nan 0.000 0.533 133 F N -0.795 119.077 119.950 -0.129 0.000 2.719 133 F HA 0.636 5.171 4.527 0.013 0.000 0.309 133 F C -1.158 174.609 175.800 -0.055 0.000 1.138 133 F CA -0.979 56.962 58.000 -0.098 0.000 0.943 133 F CB 1.263 40.202 39.000 -0.103 0.000 1.304 133 F HN 0.621 nan 8.300 nan 0.000 0.445 134 D N -0.055 120.309 120.400 -0.061 0.000 2.563 134 D HA 0.279 4.927 4.640 0.015 0.000 0.256 134 D C -0.325 176.001 176.300 0.043 0.000 1.400 134 D CA 0.240 54.152 54.000 -0.147 0.000 0.800 134 D CB 0.121 40.900 40.800 -0.034 0.000 1.145 134 D HN 1.032 nan 8.370 nan 0.000 0.501 135 C N -2.188 117.243 119.300 0.218 0.000 3.321 135 C HA 0.642 5.111 4.460 0.015 0.000 0.329 135 C C 1.547 176.675 174.990 0.230 0.000 1.394 135 C CA -0.628 58.510 59.018 0.201 0.000 1.291 135 C CB 1.002 28.827 27.740 0.142 0.000 1.606 135 C HN -0.090 nan 8.230 nan 0.000 0.463 136 V N 1.718 121.719 119.914 0.145 0.000 2.427 136 V HA -0.129 4.000 4.120 0.015 0.000 0.248 136 V C 2.260 178.373 176.094 0.032 0.000 1.051 136 V CA 2.575 64.909 62.300 0.057 0.000 1.048 136 V CB -0.669 31.175 31.823 0.036 0.000 0.666 136 V HN 0.941 nan 8.190 nan 0.000 0.456 137 D N 0.258 120.695 120.400 0.061 0.000 2.133 137 D HA -0.264 4.384 4.640 0.015 0.000 0.195 137 D C 2.070 178.383 176.300 0.022 0.000 0.997 137 D CA 1.694 55.719 54.000 0.041 0.000 0.840 137 D CB -0.039 40.793 40.800 0.053 0.000 0.947 137 D HN 0.483 nan 8.370 nan 0.000 0.452 138 E N 0.934 121.161 120.200 0.044 0.000 2.110 138 E HA -0.086 4.273 4.350 0.015 0.000 0.193 138 E C 2.338 178.899 176.600 -0.064 0.000 0.988 138 E CA 0.435 56.847 56.400 0.020 0.000 0.804 138 E CB -0.268 29.487 29.700 0.091 0.000 0.745 138 E HN 0.265 nan 8.360 nan 0.000 0.458 139 L N 0.351 121.497 121.223 -0.127 0.000 2.141 139 L HA -0.148 4.200 4.340 0.015 0.000 0.209 139 L C 2.250 179.037 176.870 -0.137 0.000 1.094 139 L CA 1.345 56.041 54.840 -0.241 0.000 0.763 139 L CB -0.436 41.425 42.059 -0.330 0.000 0.908 139 L HN 0.217 nan 8.230 nan 0.000 0.437 140 E N 0.188 120.341 120.200 -0.078 0.000 2.110 140 E HA -0.230 4.129 4.350 0.015 0.000 0.193 140 E C 2.148 178.726 176.600 -0.036 0.000 0.988 140 E CA 1.043 57.415 56.400 -0.047 0.000 0.804 140 E CB 0.018 29.706 29.700 -0.020 0.000 0.745 140 E HN 0.433 nan 8.360 nan 0.000 0.458 141 K N 0.471 120.852 120.400 -0.033 0.000 2.025 141 K HA -0.088 4.241 4.320 0.015 0.000 0.207 141 K C 2.220 178.810 176.600 -0.017 0.000 1.049 141 K CA 0.975 57.253 56.287 -0.016 0.000 0.933 141 K CB -0.028 32.467 32.500 -0.009 0.000 0.714 141 K HN -0.029 nan 8.250 nan 0.000 0.438 142 V N 1.517 121.401 119.914 -0.049 0.000 2.343 142 V HA -0.274 3.854 4.120 0.015 0.000 0.247 142 V C 2.353 178.429 176.094 -0.030 0.000 1.051 142 V CA 2.006 64.278 62.300 -0.046 0.000 1.036 142 V CB -0.743 31.000 31.823 -0.132 0.000 0.654 142 V HN 0.356 nan 8.190 nan 0.000 0.451 143 A N 0.044 122.832 122.820 -0.054 0.000 1.892 143 A HA -0.279 4.050 4.320 0.015 0.000 0.218 143 A C 2.204 179.784 177.584 -0.007 0.000 1.188 143 A CA 2.333 54.348 52.037 -0.038 0.000 0.631 143 A CB -0.459 18.513 19.000 -0.047 0.000 0.822 143 A HN 0.490 nan 8.150 nan 0.000 0.447 144 K N -0.906 119.493 120.400 -0.001 0.000 2.296 144 K HA 0.054 4.383 4.320 0.015 0.000 0.200 144 K C 1.631 178.246 176.600 0.025 0.000 1.048 144 K CA 1.645 57.938 56.287 0.011 0.000 0.966 144 K CB -0.083 32.422 32.500 0.009 0.000 0.754 144 K HN 0.549 nan 8.250 nan 0.000 0.466 145 T N -2.070 112.509 114.554 0.041 0.000 3.026 145 T HA 0.072 4.431 4.350 0.015 0.000 0.245 145 T C 0.126 174.887 174.700 0.102 0.000 1.004 145 T CA 0.152 62.287 62.100 0.059 0.000 1.069 145 T CB 0.111 69.017 68.868 0.064 0.000 1.005 145 T HN 0.248 nan 8.240 nan 0.000 0.472 146 H N 1.834 120.902 119.070 -0.005 0.000 2.597 146 H HA 0.221 4.786 4.556 0.014 0.000 0.225 146 H C -1.927 173.390 175.328 -0.019 0.000 1.422 146 H CA -2.043 54.004 56.048 -0.002 0.000 1.335 146 H CB 1.339 31.105 29.762 0.007 0.000 1.783 146 H HN -0.008 nan 8.280 nan 0.000 0.513 147 P HA -0.242 nan 4.420 nan 0.000 0.217 147 P C 0.767 178.061 177.300 -0.010 0.000 1.151 147 P CA 1.314 64.429 63.100 0.026 0.000 0.849 147 P CB 0.321 32.039 31.700 0.030 0.000 0.787 148 K N -0.665 119.753 120.400 0.030 0.000 2.417 148 K HA 0.278 4.607 4.320 0.015 0.000 0.196 148 K C 0.887 177.406 176.600 -0.134 0.000 1.023 148 K CA -0.244 56.034 56.287 -0.015 0.000 1.122 148 K CB 0.152 32.679 32.500 0.045 0.000 0.850 148 K HN 0.085 nan 8.250 nan 0.000 0.521 149 A N 2.062 124.654 122.820 -0.380 0.000 2.498 149 A HA 0.010 4.339 4.320 0.015 0.000 0.239 149 A C -0.163 177.271 177.584 -0.250 0.000 1.068 149 A CA 0.224 51.921 52.037 -0.567 0.000 0.766 149 A CB 0.119 18.607 19.000 -0.854 0.000 1.003 149 A HN 0.163 nan 8.150 nan 0.000 0.497 150 K N 2.836 123.140 120.400 -0.160 0.000 2.284 150 K HA 0.275 4.604 4.320 0.015 0.000 0.287 150 K C -0.617 175.927 176.600 -0.093 0.000 1.081 150 K CA -0.077 56.162 56.287 -0.080 0.000 0.910 150 K CB 0.574 33.065 32.500 -0.014 0.000 1.088 150 K HN 0.600 nan 8.250 nan 0.000 0.478 151 M N 2.960 122.505 119.600 -0.092 0.000 2.209 151 M HA 0.255 4.744 4.480 0.015 0.000 0.355 151 M C -0.246 176.105 176.300 0.085 0.000 1.171 151 M CA -0.867 54.425 55.300 -0.014 0.000 1.069 151 M CB 1.274 33.788 32.600 -0.144 0.000 1.622 151 M HN 0.171 nan 8.290 nan 0.000 0.459 152 V N 4.779 124.758 119.914 0.108 0.000 2.384 152 V HA 0.320 4.449 4.120 0.015 0.000 0.287 152 V C -0.379 175.634 176.094 -0.134 0.000 1.020 152 V CA -0.934 61.359 62.300 -0.012 0.000 0.850 152 V CB 1.783 33.552 31.823 -0.089 0.000 0.987 152 V HN 0.712 nan 8.190 nan 0.000 0.436 153 L N 6.370 127.416 121.223 -0.295 0.000 2.315 153 L HA 0.449 4.798 4.340 0.015 0.000 0.283 153 L C 0.303 176.925 176.870 -0.414 0.000 1.089 153 L CA 0.200 54.579 54.840 -0.769 0.000 0.833 153 L CB 0.534 42.244 42.059 -0.581 0.000 1.170 153 L HN 0.711 nan 8.230 nan 0.000 0.442 154 R N 6.670 126.912 120.500 -0.430 0.000 2.221 154 R HA 0.548 4.896 4.340 0.015 0.000 0.327 154 R C -0.495 175.739 176.300 -0.110 0.000 1.033 154 R CA -0.529 55.457 56.100 -0.190 0.000 0.887 154 R CB 0.429 30.628 30.300 -0.169 0.000 1.057 154 R HN 0.846 nan 8.270 nan 0.000 0.455 155 I N 0.537 121.111 120.570 0.007 0.000 2.676 155 I HA 0.450 4.629 4.170 0.015 0.000 0.309 155 I C 0.038 176.196 176.117 0.068 0.000 0.990 155 I CA -0.871 60.450 61.300 0.035 0.000 1.168 155 I CB 1.950 39.989 38.000 0.066 0.000 1.343 155 I HN 0.505 nan 8.210 nan 0.000 0.482 156 S N 1.626 117.351 115.700 0.041 0.000 2.592 156 S HA 0.327 4.805 4.470 0.015 0.000 0.271 156 S C 0.621 175.213 174.600 -0.013 0.000 1.326 156 S CA 0.087 58.305 58.200 0.031 0.000 1.024 156 S CB 0.505 63.716 63.200 0.019 0.000 0.921 156 S HN 0.841 nan 8.310 nan 0.000 0.527 157 T N 0.650 115.186 114.554 -0.030 0.000 3.331 157 T HA 0.316 4.675 4.350 0.015 0.000 0.282 157 T C 0.030 174.679 174.700 -0.086 0.000 1.010 157 T CA -0.405 61.635 62.100 -0.099 0.000 0.928 157 T CB -0.733 68.051 68.868 -0.140 0.000 1.154 157 T HN 0.733 nan 8.240 nan 0.000 0.516 167 S N -0.846 114.868 115.700 0.024 0.000 2.436 167 S HA 0.020 4.499 4.470 0.015 0.000 0.228 167 S C 1.623 176.219 174.600 -0.007 0.000 1.014 167 S CA 1.318 59.531 58.200 0.021 0.000 0.950 167 S CB 0.127 63.325 63.200 -0.002 0.000 0.784 167 S HN 0.249 nan 8.310 nan 0.000 0.504 168 V N 1.780 121.672 119.914 -0.036 0.000 2.548 168 V HA -0.080 4.049 4.120 0.015 0.000 0.249 168 V C 2.323 178.351 176.094 -0.110 0.000 1.055 168 V CA 1.492 63.757 62.300 -0.058 0.000 1.065 168 V CB -0.388 31.400 31.823 -0.059 0.000 0.681 168 V HN 0.388 nan 8.190 nan 0.000 0.462 169 K N -0.772 119.518 120.400 -0.184 0.000 2.044 169 K HA 0.019 4.348 4.320 0.015 0.000 0.204 169 K C 0.258 176.545 176.600 -0.521 0.000 1.049 169 K CA 0.955 56.978 56.287 -0.439 0.000 0.945 169 K CB 0.139 32.238 32.500 -0.669 0.000 0.724 169 K HN 0.398 nan 8.250 nan 0.000 0.440 170 F N -0.783 119.170 119.950 0.006 0.000 2.593 170 F HA 0.489 5.025 4.527 0.014 0.000 0.320 170 F C -0.105 175.694 175.800 -0.001 0.000 1.060 170 F CA -0.543 57.458 58.000 0.001 0.000 0.940 170 F CB 2.587 41.587 39.000 0.000 0.000 1.268 170 F HN 0.189 nan 8.300 nan 0.000 0.475 171 G N 1.235 110.157 108.800 0.204 0.000 3.445 171 G HA2 0.347 4.316 3.960 0.015 0.000 0.686 171 G HA3 0.347 4.316 3.960 0.015 0.000 0.686 171 G C -0.959 173.971 174.900 0.050 0.000 1.113 171 G CA -0.818 44.336 45.100 0.091 0.000 0.974 171 G HN 1.064 nan 8.290 nan 0.000 0.492 172 A N 3.085 125.912 122.820 0.010 0.000 2.425 172 A HA 0.661 4.989 4.320 0.015 0.000 0.249 172 A C 0.920 178.522 177.584 0.030 0.000 1.084 172 A CA 0.093 52.142 52.037 0.020 0.000 0.781 172 A CB 0.408 19.404 19.000 -0.006 0.000 1.019 172 A HN 0.801 nan 8.150 nan 0.000 0.490 173 K N 1.424 121.848 120.400 0.040 0.000 2.295 173 K HA 0.180 4.509 4.320 0.015 0.000 0.270 173 K C 1.506 178.140 176.600 0.057 0.000 1.011 173 K CA 0.203 56.512 56.287 0.036 0.000 0.953 173 K CB 1.040 33.557 32.500 0.029 0.000 0.956 173 K HN 0.621 nan 8.250 nan 0.000 0.477 174 V N 0.285 120.232 119.914 0.055 0.000 2.324 174 V HA -0.263 3.866 4.120 0.015 0.000 0.250 174 V C 1.715 177.894 176.094 0.141 0.000 1.060 174 V CA 1.727 64.093 62.300 0.109 0.000 1.042 174 V CB -0.693 31.178 31.823 0.080 0.000 0.650 174 V HN 0.872 nan 8.190 nan 0.000 0.450 175 E N 0.115 120.368 120.200 0.089 0.000 2.515 175 E HA -0.159 4.200 4.350 0.015 0.000 0.201 175 E C 0.750 177.418 176.600 0.113 0.000 1.071 175 E CA 1.178 57.637 56.400 0.098 0.000 0.880 175 E CB -0.337 29.392 29.700 0.048 0.000 0.828 175 E HN 0.688 nan 8.360 nan 0.000 0.540 176 D N -0.444 120.030 120.400 0.124 0.000 2.449 176 D HA 0.101 4.750 4.640 0.015 0.000 0.210 176 D C 1.278 177.693 176.300 0.191 0.000 1.094 176 D CA -0.095 54.000 54.000 0.158 0.000 0.846 176 D CB -0.214 40.668 40.800 0.136 0.000 1.003 176 D HN 0.148 nan 8.370 nan 0.000 0.504 177 C N 0.718 120.109 119.300 0.151 0.000 2.422 177 C HA -0.063 4.406 4.460 0.015 0.000 0.279 177 C C 2.608 177.671 174.990 0.121 0.000 1.305 177 C CA 0.560 59.650 59.018 0.120 0.000 1.757 177 C CB -0.609 27.192 27.740 0.102 0.000 1.962 177 C HN 0.342 nan 8.230 nan 0.000 0.499 178 R N 0.038 120.627 120.500 0.148 0.000 2.073 178 R HA -0.165 4.184 4.340 0.015 0.000 0.234 178 R C 2.160 178.556 176.300 0.160 0.000 1.134 178 R CA 1.884 58.063 56.100 0.133 0.000 0.952 178 R CB -0.599 29.784 30.300 0.138 0.000 0.850 178 R HN 0.478 nan 8.270 nan 0.000 0.433 179 F N 1.267 121.260 119.950 0.071 0.000 2.126 179 F HA -0.151 4.384 4.527 0.014 0.000 0.299 179 F C 1.847 177.694 175.800 0.079 0.000 1.096 179 F CA 1.473 59.513 58.000 0.067 0.000 1.255 179 F CB -0.273 38.761 39.000 0.057 0.000 0.997 179 F HN 0.013 nan 8.300 nan 0.000 0.479 180 I N -0.097 120.444 120.570 -0.047 0.000 2.226 180 I HA -0.337 3.842 4.170 0.015 0.000 0.245 180 I C 2.396 178.464 176.117 -0.082 0.000 1.100 180 I CA 1.310 62.549 61.300 -0.102 0.000 1.374 180 I CB -0.524 37.537 38.000 0.101 0.000 1.057 180 I HN 0.192 nan 8.210 nan 0.000 0.413 181 L N 0.124 121.348 121.223 0.002 0.000 2.093 181 L HA -0.191 4.158 4.340 0.015 0.000 0.208 181 L C 2.466 179.407 176.870 0.117 0.000 1.085 181 L CA 1.319 56.197 54.840 0.063 0.000 0.755 181 L CB -0.544 41.589 42.059 0.124 0.000 0.904 181 L HN 0.262 nan 8.230 nan 0.000 0.435 182 E N -0.386 119.818 120.200 0.007 0.000 2.058 182 E HA -0.246 4.112 4.350 0.015 0.000 0.194 182 E C 2.275 178.820 176.600 -0.092 0.000 0.997 182 E CA 1.032 57.419 56.400 -0.022 0.000 0.801 182 E CB -0.022 29.659 29.700 -0.031 0.000 0.746 182 E HN 0.421 nan 8.360 nan 0.000 0.450 183 Q N -0.064 119.574 119.800 -0.269 0.000 2.181 183 Q HA -0.144 4.205 4.340 0.015 0.000 0.205 183 Q C 2.152 178.078 176.000 -0.123 0.000 0.980 183 Q CA 1.338 56.989 55.803 -0.254 0.000 0.862 183 Q CB -0.303 28.181 28.738 -0.423 0.000 0.905 183 Q HN 0.267 nan 8.270 nan 0.000 0.429 184 A N 1.267 124.041 122.820 -0.077 0.000 1.930 184 A HA -0.197 4.131 4.320 0.015 0.000 0.217 184 A C 2.144 179.794 177.584 0.110 0.000 1.175 184 A CA 1.699 53.710 52.037 -0.044 0.000 0.627 184 A CB -0.403 18.528 19.000 -0.116 0.000 0.815 184 A HN 0.306 nan 8.150 nan 0.000 0.443 185 K N 0.032 120.558 120.400 0.211 0.000 2.057 185 K HA -0.183 4.146 4.320 0.015 0.000 0.207 185 K C 2.154 178.757 176.600 0.007 0.000 1.049 185 K CA 1.793 58.139 56.287 0.099 0.000 0.931 185 K CB -0.202 32.284 32.500 -0.024 0.000 0.714 185 K HN 0.417 nan 8.250 nan 0.000 0.440 186 K N 0.637 121.029 120.400 -0.013 0.000 2.147 186 K HA -0.097 4.231 4.320 0.015 0.000 0.205 186 K C 1.690 178.273 176.600 -0.027 0.000 1.049 186 K CA 1.103 57.374 56.287 -0.026 0.000 0.936 186 K CB 0.025 32.505 32.500 -0.033 0.000 0.722 186 K HN 0.216 nan 8.250 nan 0.000 0.446 187 L N 0.659 121.861 121.223 -0.034 0.000 2.591 187 L HA 0.032 4.380 4.340 0.015 0.000 0.228 187 L C 0.264 177.115 176.870 -0.032 0.000 1.133 187 L CA -0.071 54.742 54.840 -0.044 0.000 0.880 187 L CB -0.395 41.618 42.059 -0.078 0.000 1.033 187 L HN 0.332 nan 8.230 nan 0.000 0.450 188 N N 0.538 119.232 118.700 -0.009 0.000 2.754 188 N HA -0.192 4.557 4.740 0.015 0.000 0.248 188 N C -0.365 175.151 175.510 0.011 0.000 1.093 188 N CA 0.294 53.346 53.050 0.003 0.000 0.699 188 N CB -0.727 37.753 38.487 -0.011 0.000 1.016 188 N HN 0.060 nan 8.380 nan 0.000 0.552 189 I N 0.457 121.037 120.570 0.016 0.000 2.441 189 I HA 0.097 4.275 4.170 0.015 0.000 0.287 189 I C 0.825 176.969 176.117 0.045 0.000 1.049 189 I CA -0.196 61.077 61.300 -0.046 0.000 1.381 189 I CB 0.947 38.826 38.000 -0.203 0.000 1.409 189 I HN 0.175 nan 8.210 nan 0.000 0.523 190 D N 6.873 127.270 120.400 -0.005 0.000 2.551 190 D HA 0.091 4.740 4.640 0.015 0.000 0.223 190 D C -0.281 175.999 176.300 -0.034 0.000 1.144 190 D CA -0.144 53.885 54.000 0.049 0.000 1.025 190 D CB 0.045 40.859 40.800 0.023 0.000 1.085 190 D HN 0.126 nan 8.370 nan 0.000 0.506 191 V N 2.975 122.803 119.914 -0.143 0.000 2.521 191 V HA 0.141 4.270 4.120 0.015 0.000 0.286 191 V C 1.668 177.670 176.094 -0.153 0.000 1.034 191 V CA 0.576 62.696 62.300 -0.299 0.000 1.045 191 V CB 1.060 32.397 31.823 -0.809 0.000 0.974 191 V HN 0.655 nan 8.190 nan 0.000 0.480 192 T N 0.415 114.895 114.554 -0.124 0.000 3.111 192 T HA 0.564 4.922 4.350 0.015 0.000 0.284 192 T C 0.415 174.962 174.700 -0.254 0.000 0.983 192 T CA 0.316 62.327 62.100 -0.149 0.000 0.900 192 T CB 0.450 69.227 68.868 -0.151 0.000 1.132 192 T HN 1.100 nan 8.240 nan 0.000 0.531 193 G N 0.201 108.895 108.800 -0.177 0.000 2.430 193 G HA2 0.530 4.499 3.960 0.015 0.000 0.300 193 G HA3 0.530 4.499 3.960 0.015 0.000 0.300 193 G C -2.239 172.654 174.900 -0.012 0.000 1.330 193 G CA -0.424 44.634 45.100 -0.071 0.000 0.813 193 G HN 0.321 nan 8.290 nan 0.000 0.487 194 V N 0.393 120.377 119.914 0.116 0.000 2.925 194 V HA 0.866 4.995 4.120 0.015 0.000 0.311 194 V C 0.025 176.140 176.094 0.034 0.000 1.104 194 V CA -0.081 62.278 62.300 0.098 0.000 0.954 194 V CB 1.785 33.776 31.823 0.280 0.000 1.022 194 V HN 1.568 nan 8.190 nan 0.000 0.427 195 S N 3.015 118.707 115.700 -0.014 0.000 2.651 195 S HA 0.992 5.471 4.470 0.015 0.000 0.279 195 S C -1.136 173.470 174.600 0.010 0.000 1.148 195 S CA -0.681 57.453 58.200 -0.111 0.000 0.837 195 S CB 2.597 65.698 63.200 -0.165 0.000 1.138 195 S HN 1.410 nan 8.310 nan 0.000 0.478 196 F N -1.855 118.092 119.950 -0.005 0.000 2.773 196 F HA 0.679 5.214 4.527 0.014 0.000 0.314 196 F C -1.246 174.590 175.800 0.060 0.000 1.160 196 F CA -0.866 57.133 58.000 -0.001 0.000 0.920 196 F CB 1.127 40.107 39.000 -0.032 0.000 1.323 196 F HN 0.965 nan 8.300 nan 0.000 0.457 197 H N 1.785 120.966 119.070 0.185 0.000 3.018 197 H HA 0.456 5.021 4.556 0.015 0.000 0.334 197 H C -0.139 175.222 175.328 0.055 0.000 0.983 197 H CA -0.464 55.622 56.048 0.063 0.000 1.363 197 H CB 2.612 32.378 29.762 0.007 0.000 1.668 197 H HN 0.844 nan 8.280 nan 0.000 0.513 198 V N 2.607 122.275 119.914 -0.409 0.000 2.788 198 V HA 0.355 4.484 4.120 0.015 0.000 0.251 198 V C 0.977 176.758 176.094 -0.520 0.000 1.068 198 V CA 1.205 63.213 62.300 -0.488 0.000 1.090 198 V CB -0.578 30.775 31.823 -0.783 0.000 0.710 198 V HN 1.022 nan 8.190 nan 0.000 0.467 199 G N -0.184 108.083 108.800 -0.888 0.000 2.655 199 G HA2 -0.122 3.847 3.960 0.015 0.000 0.680 199 G HA3 -0.122 3.847 3.960 0.015 0.000 0.680 199 G C 0.070 174.836 174.900 -0.224 0.000 1.302 199 G CA -0.099 44.697 45.100 -0.507 0.000 0.872 199 G HN 0.599 nan 8.290 nan 0.000 0.540 200 S N -0.149 115.526 115.700 -0.041 0.000 2.540 200 S HA 0.312 4.791 4.470 0.015 0.000 0.218 200 S C 1.785 176.404 174.600 0.032 0.000 0.977 200 S CA 1.023 59.247 58.200 0.040 0.000 0.918 200 S CB 0.658 63.929 63.200 0.119 0.000 0.806 200 S HN 1.646 nan 8.310 nan 0.000 0.496 201 G N 1.418 110.212 108.800 -0.010 0.000 3.424 201 G HA2 0.253 4.222 3.960 0.015 0.000 0.263 201 G HA3 0.253 4.222 3.960 0.015 0.000 0.263 201 G C -0.091 174.796 174.900 -0.022 0.000 1.310 201 G CA -0.195 44.896 45.100 -0.016 0.000 1.089 201 G HN 0.304 nan 8.290 nan 0.000 0.534 202 S N -0.325 115.373 115.700 -0.004 0.000 2.541 202 S HA 0.450 4.929 4.470 0.015 0.000 0.283 202 S C 1.050 175.670 174.600 0.034 0.000 1.196 202 S CA -0.333 57.869 58.200 0.004 0.000 1.062 202 S CB 1.597 64.804 63.200 0.013 0.000 1.009 202 S HN 0.393 nan 8.310 nan 0.000 0.502 203 T N -1.360 113.208 114.554 0.024 0.000 3.228 203 T HA 0.352 4.711 4.350 0.015 0.000 0.278 203 T C -0.662 174.059 174.700 0.034 0.000 1.014 203 T CA -0.416 61.703 62.100 0.031 0.000 0.904 203 T CB -0.163 68.716 68.868 0.017 0.000 1.110 203 T HN 0.476 nan 8.240 nan 0.000 0.541 204 D N -0.034 120.393 120.400 0.044 0.000 2.871 204 D HA 0.478 5.127 4.640 0.015 0.000 0.209 204 D C 0.590 176.940 176.300 0.083 0.000 1.292 204 D CA -0.287 53.741 54.000 0.046 0.000 0.869 204 D CB 1.511 42.324 40.800 0.022 0.000 1.663 204 D HN 0.025 nan 8.370 nan 0.000 0.557 205 A N 2.317 125.197 122.820 0.100 0.000 2.172 205 A HA -0.037 4.292 4.320 0.015 0.000 0.216 205 A C 1.929 179.619 177.584 0.175 0.000 1.154 205 A CA 1.584 53.725 52.037 0.173 0.000 0.701 205 A CB -0.473 18.576 19.000 0.081 0.000 0.789 205 A HN 0.642 nan 8.150 nan 0.000 0.465 206 S N -0.733 115.019 115.700 0.086 0.000 2.440 206 S HA -0.177 4.302 4.470 0.015 0.000 0.238 206 S C 1.713 176.329 174.600 0.025 0.000 1.010 206 S CA 1.966 60.197 58.200 0.051 0.000 0.972 206 S CB -1.104 62.107 63.200 0.018 0.000 0.774 206 S HN 0.470 nan 8.310 nan 0.000 0.501 207 T N 1.485 116.042 114.554 0.005 0.000 2.788 207 T HA 0.036 4.395 4.350 0.015 0.000 0.268 207 T C 1.163 175.753 174.700 -0.184 0.000 1.044 207 T CA 1.494 63.523 62.100 -0.120 0.000 1.139 207 T CB -0.537 68.219 68.868 -0.188 0.000 0.867 207 T HN 0.490 nan 8.240 nan 0.000 0.454 208 F N 1.528 121.429 119.950 -0.080 0.000 2.134 208 F HA -0.009 4.527 4.527 0.015 0.000 0.299 208 F C 2.591 178.336 175.800 -0.092 0.000 1.097 208 F CA 0.924 58.892 58.000 -0.053 0.000 1.264 208 F CB -0.642 38.387 39.000 0.048 0.000 1.001 208 F HN 0.122 nan 8.300 nan 0.000 0.479 209 A N -0.564 122.333 122.820 0.128 0.000 1.877 209 A HA -0.273 4.056 4.320 0.015 0.000 0.216 209 A C 2.054 179.616 177.584 -0.038 0.000 1.186 209 A CA 1.843 53.922 52.037 0.070 0.000 0.620 209 A CB -0.861 18.184 19.000 0.075 0.000 0.822 209 A HN 0.375 nan 8.150 nan 0.000 0.443 210 Q N -0.061 119.682 119.800 -0.094 0.000 2.167 210 Q HA 0.009 4.358 4.340 0.015 0.000 0.202 210 Q C 1.924 177.766 176.000 -0.263 0.000 0.970 210 Q CA 2.040 57.752 55.803 -0.152 0.000 0.855 210 Q CB -0.575 28.080 28.738 -0.138 0.000 0.911 210 Q HN 0.545 nan 8.270 nan 0.000 0.438 211 A N -0.025 122.539 122.820 -0.426 0.000 1.929 211 A HA -0.053 4.276 4.320 0.015 0.000 0.216 211 A C 2.099 179.295 177.584 -0.647 0.000 1.176 211 A CA 1.214 52.772 52.037 -0.798 0.000 0.628 211 A CB -0.553 17.459 19.000 -1.646 0.000 0.816 211 A HN 0.458 nan 8.150 nan 0.000 0.444 212 I N -0.684 119.676 120.570 -0.349 0.000 2.394 212 I HA -0.178 4.001 4.170 0.015 0.000 0.251 212 I C 2.797 178.870 176.117 -0.073 0.000 1.136 212 I CA 1.312 62.610 61.300 -0.004 0.000 1.425 212 I CB -0.081 38.013 38.000 0.157 0.000 1.079 212 I HN 0.418 nan 8.210 nan 0.000 0.425 213 S N 0.703 116.219 115.700 -0.306 0.000 2.355 213 S HA -0.201 4.278 4.470 0.015 0.000 0.222 213 S C 1.692 176.171 174.600 -0.202 0.000 1.031 213 S CA 1.690 59.551 58.200 -0.565 0.000 0.993 213 S CB -0.198 62.749 63.200 -0.421 0.000 0.859 213 S HN 0.351 nan 8.310 nan 0.000 0.453 214 D N 0.998 121.320 120.400 -0.130 0.000 2.144 214 D HA -0.018 4.631 4.640 0.015 0.000 0.199 214 D C 2.209 178.588 176.300 0.132 0.000 0.984 214 D CA 1.109 55.102 54.000 -0.012 0.000 0.834 214 D CB -0.573 40.184 40.800 -0.071 0.000 0.955 214 D HN 0.356 nan 8.370 nan 0.000 0.465 215 S N 0.079 115.861 115.700 0.136 0.000 2.382 215 S HA -0.168 4.311 4.470 0.015 0.000 0.228 215 S C 1.878 176.736 174.600 0.429 0.000 1.027 215 S CA 0.907 59.299 58.200 0.320 0.000 0.991 215 S CB 0.032 63.470 63.200 0.397 0.000 0.823 215 S HN 0.106 nan 8.310 nan 0.000 0.469 216 R N 1.090 121.768 120.500 0.297 0.000 2.081 216 R HA -0.008 4.341 4.340 0.015 0.000 0.235 216 R C 1.818 178.216 176.300 0.165 0.000 1.131 216 R CA 1.366 57.494 56.100 0.046 0.000 0.960 216 R CB -0.971 29.244 30.300 -0.142 0.000 0.856 216 R HN 0.407 nan 8.270 nan 0.000 0.436 217 F N -0.168 119.814 119.950 0.054 0.000 2.126 217 F HA -0.150 4.385 4.527 0.014 0.000 0.299 217 F C 1.803 177.667 175.800 0.107 0.000 1.096 217 F CA 1.587 59.625 58.000 0.063 0.000 1.255 217 F CB -0.281 38.737 39.000 0.030 0.000 0.997 217 F HN -0.117 nan 8.300 nan 0.000 0.479 218 V N -0.441 119.576 119.914 0.172 0.000 2.453 218 V HA -0.244 3.885 4.120 0.015 0.000 0.247 218 V C 2.153 178.299 176.094 0.087 0.000 1.048 218 V CA 1.684 64.027 62.300 0.071 0.000 1.049 218 V CB -0.921 30.996 31.823 0.156 0.000 0.672 218 V HN 0.380 nan 8.190 nan 0.000 0.457 219 F N 1.477 121.460 119.950 0.055 0.000 2.095 219 F HA -0.221 4.315 4.527 0.014 0.000 0.298 219 F C 2.273 178.078 175.800 0.010 0.000 1.104 219 F CA 2.102 60.152 58.000 0.084 0.000 1.232 219 F CB -0.194 38.921 39.000 0.192 0.000 0.987 219 F HN 0.226 nan 8.300 nan 0.000 0.475 220 D N -0.208 120.289 120.400 0.163 0.000 2.144 220 D HA -0.206 4.443 4.640 0.015 0.000 0.199 220 D C 2.426 178.685 176.300 -0.068 0.000 0.984 220 D CA 1.330 55.350 54.000 0.034 0.000 0.834 220 D CB -0.403 40.385 40.800 -0.020 0.000 0.955 220 D HN 0.338 nan 8.370 nan 0.000 0.465 221 M N 0.379 119.879 119.600 -0.166 0.000 2.149 221 M HA -0.098 4.390 4.480 0.015 0.000 0.261 221 M C 2.229 178.517 176.300 -0.020 0.000 1.064 221 M CA 1.628 56.836 55.300 -0.153 0.000 1.102 221 M CB -0.380 32.088 32.600 -0.221 0.000 1.369 221 M HN 0.042 nan 8.290 nan 0.000 0.408 222 G N -0.737 108.059 108.800 -0.007 0.000 2.404 222 G HA2 -0.181 3.788 3.960 0.015 0.000 0.215 222 G HA3 -0.181 3.788 3.960 0.015 0.000 0.215 222 G C 1.390 176.372 174.900 0.136 0.000 1.174 222 G CA 1.383 46.553 45.100 0.116 0.000 0.780 222 G HN 0.363 nan 8.290 nan 0.000 0.537 223 T N 0.379 114.935 114.554 0.003 0.000 2.788 223 T HA -0.097 4.262 4.350 0.015 0.000 0.268 223 T C 2.092 176.792 174.700 -0.000 0.000 1.044 223 T CA 1.456 63.560 62.100 0.005 0.000 1.139 223 T CB -0.160 68.716 68.868 0.012 0.000 0.867 223 T HN 0.524 nan 8.240 nan 0.000 0.454 224 E N 0.572 120.768 120.200 -0.006 0.000 2.085 224 E HA -0.125 4.234 4.350 0.015 0.000 0.194 224 E C 1.501 178.079 176.600 -0.037 0.000 0.994 224 E CA 0.854 57.242 56.400 -0.021 0.000 0.801 224 E CB -0.048 29.634 29.700 -0.030 0.000 0.743 224 E HN 0.294 nan 8.360 nan 0.000 0.453 225 L N -0.061 121.146 121.223 -0.027 0.000 2.627 225 L HA 0.088 4.437 4.340 0.015 0.000 0.233 225 L C 1.484 178.170 176.870 -0.306 0.000 1.144 225 L CA 1.303 56.078 54.840 -0.109 0.000 0.892 225 L CB -0.343 41.710 42.059 -0.010 0.000 1.039 225 L HN 0.512 nan 8.230 nan 0.000 0.442 226 G N -0.655 108.013 108.800 -0.220 0.000 2.176 226 G HA2 -0.282 3.687 3.960 0.015 0.000 0.232 226 G HA3 -0.282 3.687 3.960 0.015 0.000 0.232 226 G C 0.211 174.934 174.900 -0.295 0.000 0.986 226 G CA -0.414 44.525 45.100 -0.268 0.000 0.643 226 G HN 0.263 nan 8.290 nan 0.000 0.522 227 F N 0.621 120.538 119.950 -0.055 0.000 2.382 227 F HA 0.475 5.011 4.527 0.015 0.000 0.331 227 F C 0.986 176.752 175.800 -0.056 0.000 1.121 227 F CA -0.404 57.561 58.000 -0.058 0.000 1.183 227 F CB 0.785 39.738 39.000 -0.078 0.000 1.207 227 F HN 0.047 nan 8.300 nan 0.000 0.555 228 N N 3.303 122.125 118.700 0.203 0.000 3.034 228 N HA 0.097 4.846 4.740 0.015 0.000 0.265 228 N C -1.051 174.560 175.510 0.169 0.000 1.166 228 N CA -0.312 52.825 53.050 0.145 0.000 1.081 228 N CB -0.037 38.531 38.487 0.134 0.000 1.378 228 N HN 0.318 nan 8.380 nan 0.000 0.520 229 M N 3.489 123.080 119.600 -0.014 0.000 2.220 229 M HA 0.092 4.581 4.480 0.015 0.000 0.343 229 M C 0.565 176.890 176.300 0.043 0.000 1.470 229 M CA 0.120 55.233 55.300 -0.312 0.000 1.161 229 M CB -0.114 31.827 32.600 -1.099 0.000 1.737 229 M HN 0.529 nan 8.290 nan 0.000 0.464 230 H N 2.246 121.383 119.070 0.112 0.000 3.367 230 H HA 0.475 5.040 4.556 0.015 0.000 0.257 230 H C -0.496 175.025 175.328 0.321 0.000 1.201 230 H CA -0.139 56.092 56.048 0.305 0.000 1.102 230 H CB 0.598 30.461 29.762 0.169 0.000 1.656 230 H HN 0.528 nan 8.280 nan 0.000 0.662 231 I N 2.069 122.691 120.570 0.085 0.000 2.498 231 I HA 0.256 4.435 4.170 0.015 0.000 0.290 231 I C -1.270 174.942 176.117 0.159 0.000 1.032 231 I CA -1.234 60.088 61.300 0.036 0.000 1.073 231 I CB 2.963 40.859 38.000 -0.174 0.000 1.251 231 I HN -0.033 nan 8.210 nan 0.000 0.426 232 L N 6.425 127.639 121.223 -0.015 0.000 2.343 232 L HA 0.540 4.889 4.340 0.015 0.000 0.278 232 L C -1.020 175.748 176.870 -0.172 0.000 0.996 232 L CA 0.027 54.767 54.840 -0.167 0.000 0.831 232 L CB 1.390 43.087 42.059 -0.603 0.000 1.232 232 L HN 0.443 nan 8.230 nan 0.000 0.413 233 D N 5.092 125.381 120.400 -0.186 0.000 2.414 233 D HA 0.232 4.880 4.640 0.015 0.000 0.232 233 D C 0.809 176.858 176.300 -0.418 0.000 1.070 233 D CA -0.334 53.533 54.000 -0.222 0.000 0.839 233 D CB 1.141 41.814 40.800 -0.211 0.000 1.079 233 D HN 0.691 nan 8.370 nan 0.000 0.521 234 I N 1.203 121.577 120.570 -0.325 0.000 3.810 234 I HA 0.375 4.554 4.170 0.015 0.000 0.322 234 I C 1.037 176.977 176.117 -0.295 0.000 1.288 234 I CA -0.194 60.759 61.300 -0.577 0.000 1.143 234 I CB -0.311 37.709 38.000 0.034 0.000 1.012 234 I HN 0.445 nan 8.210 nan 0.000 0.423 235 G N 1.250 109.981 108.800 -0.116 0.000 2.552 235 G HA2 -0.125 3.844 3.960 0.015 0.000 0.265 235 G HA3 -0.125 3.844 3.960 0.015 0.000 0.265 235 G C 0.051 175.221 174.900 0.451 0.000 1.234 235 G CA -0.239 44.943 45.100 0.136 0.000 0.944 235 G HN 0.859 nan 8.290 nan 0.000 0.568 236 G N -3.339 105.819 108.800 0.597 0.000 3.262 236 G HA2 0.761 4.730 3.960 0.015 0.000 0.229 236 G HA3 0.761 4.730 3.960 0.015 0.000 0.229 236 G C 1.150 176.144 174.900 0.157 0.000 1.280 236 G CA 1.041 46.463 45.100 0.537 0.000 0.951 236 G HN 2.574 nan 8.290 nan 0.000 0.589 237 G N -2.011 106.922 108.800 0.220 0.000 2.184 237 G HA2 -0.155 3.814 3.960 0.015 0.000 0.206 237 G HA3 -0.155 3.814 3.960 0.015 0.000 0.206 237 G C 0.136 175.064 174.900 0.047 0.000 0.995 237 G CA -0.019 45.111 45.100 0.050 0.000 0.651 237 G HN 0.620 nan 8.290 nan 0.000 0.511 238 F N 3.010 123.205 119.950 0.408 0.000 2.443 238 F HA 0.446 4.982 4.527 0.015 0.000 0.353 238 F C -0.886 175.126 175.800 0.353 0.000 1.101 238 F CA -1.993 56.240 58.000 0.389 0.000 1.226 238 F CB 0.379 39.623 39.000 0.407 0.000 1.140 238 F HN -0.102 nan 8.300 nan 0.000 0.557 239 P HA 0.037 nan 4.420 nan 0.000 0.266 239 P C 0.313 177.756 177.300 0.239 0.000 1.195 239 P CA 0.086 63.370 63.100 0.307 0.000 0.768 239 P CB 0.920 32.775 31.700 0.259 0.000 0.838 240 G N 1.333 110.213 108.800 0.134 0.000 3.159 240 G HA2 0.109 4.077 3.960 0.015 0.000 0.232 240 G HA3 0.109 4.077 3.960 0.015 0.000 0.232 240 G C 0.143 175.014 174.900 -0.047 0.000 1.116 240 G CA 0.025 45.112 45.100 -0.022 0.000 0.767 240 G HN 0.659 nan 8.290 nan 0.000 0.547 241 T N -2.283 112.285 114.554 0.024 0.000 2.864 241 T HA 0.398 4.757 4.350 0.015 0.000 0.299 241 T C 0.486 175.211 174.700 0.042 0.000 1.011 241 T CA -0.816 61.299 62.100 0.025 0.000 0.975 241 T CB 1.501 70.402 68.868 0.056 0.000 0.962 241 T HN 0.105 nan 8.240 nan 0.000 0.448 242 R N 2.205 122.718 120.500 0.022 0.000 2.753 242 R HA 0.058 4.407 4.340 0.015 0.000 0.213 242 R C -0.294 176.039 176.300 0.056 0.000 1.591 242 R CA 0.490 56.619 56.100 0.048 0.000 1.410 242 R CB -0.510 29.809 30.300 0.031 0.000 0.985 242 R HN 0.686 nan 8.270 nan 0.000 0.496 243 D N 0.061 120.498 120.400 0.062 0.000 2.504 243 D HA 0.087 4.736 4.640 0.015 0.000 0.276 243 D C 0.460 176.802 176.300 0.070 0.000 1.073 243 D CA -0.010 54.026 54.000 0.061 0.000 0.905 243 D CB -0.043 40.791 40.800 0.057 0.000 1.350 243 D HN 0.224 nan 8.370 nan 0.000 0.496 244 A N 1.821 124.691 122.820 0.082 0.000 2.644 244 A HA 0.043 4.371 4.320 0.015 0.000 0.230 244 A C -1.315 176.319 177.584 0.082 0.000 1.080 244 A CA -0.253 51.837 52.037 0.089 0.000 0.773 244 A CB -0.057 19.009 19.000 0.111 0.000 1.007 244 A HN 0.011 nan 8.150 nan 0.000 0.512 245 P HA -0.091 nan 4.420 nan 0.000 0.211 245 P C 0.480 177.821 177.300 0.069 0.000 1.179 245 P CA 0.630 63.768 63.100 0.063 0.000 0.910 245 P CB 0.005 31.738 31.700 0.055 0.000 0.785 246 L N -0.056 121.216 121.223 0.080 0.000 2.342 246 L HA 0.194 4.543 4.340 0.015 0.000 0.285 246 L C 0.264 177.205 176.870 0.118 0.000 1.095 246 L CA -0.416 54.477 54.840 0.087 0.000 0.843 246 L CB -0.768 41.347 42.059 0.093 0.000 1.201 246 L HN -0.270 nan 8.230 nan 0.000 0.445 247 K N 2.993 123.456 120.400 0.105 0.000 2.258 247 K HA 0.050 4.379 4.320 0.015 0.000 0.264 247 K C 0.721 177.435 176.600 0.190 0.000 1.007 247 K CA 0.119 56.491 56.287 0.142 0.000 0.941 247 K CB 0.383 32.941 32.500 0.097 0.000 0.966 247 K HN 0.474 nan 8.250 nan 0.000 0.480 248 F N 2.063 122.069 119.950 0.095 0.000 2.134 248 F HA -0.160 4.376 4.527 0.015 0.000 0.299 248 F C 1.323 177.123 175.800 -0.001 0.000 1.097 248 F CA 1.734 59.795 58.000 0.102 0.000 1.264 248 F CB -0.018 39.096 39.000 0.190 0.000 1.001 248 F HN 0.702 nan 8.300 nan 0.000 0.479 249 E N 0.387 120.525 120.200 -0.104 0.000 2.118 249 E HA -0.251 4.108 4.350 0.015 0.000 0.195 249 E C 2.164 178.622 176.600 -0.237 0.000 0.992 249 E CA 1.630 57.873 56.400 -0.262 0.000 0.804 249 E CB -0.471 29.175 29.700 -0.090 0.000 0.741 249 E HN 0.678 nan 8.360 nan 0.000 0.458 250 E N 0.172 120.299 120.200 -0.121 0.000 2.150 250 E HA -0.146 4.213 4.350 0.015 0.000 0.193 250 E C 1.872 178.393 176.600 -0.131 0.000 0.985 250 E CA 0.754 57.098 56.400 -0.095 0.000 0.814 250 E CB -0.029 29.653 29.700 -0.030 0.000 0.752 250 E HN 0.274 nan 8.360 nan 0.000 0.466 251 I N 0.899 121.374 120.570 -0.159 0.000 2.286 251 I HA -0.179 4.000 4.170 0.015 0.000 0.245 251 I C 2.578 178.489 176.117 -0.342 0.000 1.104 251 I CA 0.870 62.044 61.300 -0.211 0.000 1.397 251 I CB -0.285 37.621 38.000 -0.156 0.000 1.072 251 I HN 0.156 nan 8.210 nan 0.000 0.417 252 A N 1.007 123.519 122.820 -0.514 0.000 1.933 252 A HA -0.128 4.201 4.320 0.015 0.000 0.218 252 A C 2.417 179.789 177.584 -0.354 0.000 1.175 252 A CA 1.919 53.605 52.037 -0.586 0.000 0.628 252 A CB -1.383 17.081 19.000 -0.892 0.000 0.814 252 A HN 0.463 nan 8.150 nan 0.000 0.444 253 G N -0.580 108.056 108.800 -0.274 0.000 2.421 253 G HA2 -0.106 3.863 3.960 0.015 0.000 0.216 253 G HA3 -0.106 3.863 3.960 0.015 0.000 0.216 253 G C 1.493 176.322 174.900 -0.119 0.000 1.171 253 G CA 1.220 46.216 45.100 -0.173 0.000 0.775 253 G HN 0.322 nan 8.290 nan 0.000 0.543 254 V N 1.032 120.884 119.914 -0.105 0.000 2.407 254 V HA -0.114 4.014 4.120 0.015 0.000 0.248 254 V C 2.737 178.817 176.094 -0.023 0.000 1.055 254 V CA 1.288 63.562 62.300 -0.043 0.000 1.049 254 V CB -0.310 31.505 31.823 -0.014 0.000 0.662 254 V HN 0.379 nan 8.190 nan 0.000 0.455 255 I N 0.235 120.755 120.570 -0.083 0.000 2.202 255 I HA -0.226 3.953 4.170 0.015 0.000 0.242 255 I C 2.265 178.368 176.117 -0.023 0.000 1.091 255 I CA 1.777 63.055 61.300 -0.037 0.000 1.368 255 I CB -0.493 37.425 38.000 -0.136 0.000 1.058 255 I HN 0.404 nan 8.210 nan 0.000 0.410 256 N N 0.834 119.481 118.700 -0.087 0.000 2.149 256 N HA -0.188 4.561 4.740 0.015 0.000 0.188 256 N C 1.512 177.011 175.510 -0.017 0.000 1.019 256 N CA 1.110 54.120 53.050 -0.068 0.000 0.857 256 N CB -0.085 38.333 38.487 -0.115 0.000 0.997 256 N HN 0.318 nan 8.380 nan 0.000 0.426 257 N N 1.000 119.692 118.700 -0.014 0.000 2.188 257 N HA -0.053 4.696 4.740 0.015 0.000 0.184 257 N C 1.587 177.127 175.510 0.050 0.000 1.018 257 N CA 0.887 53.940 53.050 0.006 0.000 0.858 257 N CB -0.389 38.097 38.487 -0.002 0.000 0.989 257 N HN 0.212 nan 8.380 nan 0.000 0.426 258 A N 0.417 123.294 122.820 0.096 0.000 1.969 258 A HA -0.022 4.307 4.320 0.015 0.000 0.218 258 A C 2.082 179.821 177.584 0.258 0.000 1.169 258 A CA 0.789 52.950 52.037 0.206 0.000 0.635 258 A CB -0.418 18.709 19.000 0.212 0.000 0.810 258 A HN 0.109 nan 8.150 nan 0.000 0.445 259 L N -0.304 121.022 121.223 0.173 0.000 2.027 259 L HA -0.091 4.257 4.340 0.015 0.000 0.206 259 L C 2.360 179.325 176.870 0.158 0.000 1.074 259 L CA 2.282 57.235 54.840 0.188 0.000 0.745 259 L CB -0.954 41.158 42.059 0.088 0.000 0.898 259 L HN 0.523 nan 8.230 nan 0.000 0.433 260 E N -0.161 120.084 120.200 0.076 0.000 2.085 260 E HA -0.271 4.088 4.350 0.015 0.000 0.194 260 E C 2.285 178.887 176.600 0.003 0.000 0.994 260 E CA 1.638 58.058 56.400 0.033 0.000 0.801 260 E CB -0.090 29.612 29.700 0.003 0.000 0.743 260 E HN 0.363 nan 8.360 nan 0.000 0.453 261 K N -1.379 119.003 120.400 -0.030 0.000 2.062 261 K HA -0.136 4.193 4.320 0.015 0.000 0.205 261 K C 1.416 177.846 176.600 -0.284 0.000 1.051 261 K CA 1.610 57.785 56.287 -0.187 0.000 0.941 261 K CB -0.098 32.225 32.500 -0.296 0.000 0.719 261 K HN 0.293 nan 8.250 nan 0.000 0.440 262 H N -2.368 116.733 119.070 0.052 0.000 2.639 262 H HA 0.186 4.751 4.556 0.015 0.000 0.267 262 H C -0.402 174.778 175.328 -0.247 0.000 0.958 262 H CA 0.220 56.239 56.048 -0.047 0.000 1.221 262 H CB 0.618 30.406 29.762 0.043 0.000 1.446 262 H HN 0.003 nan 8.280 nan 0.000 0.512 263 F N 2.169 122.149 119.950 0.051 0.000 2.593 263 F HA 0.275 4.811 4.527 0.015 0.000 0.336 263 F C -2.408 173.383 175.800 -0.015 0.000 1.491 263 F CA -2.669 55.315 58.000 -0.026 0.000 1.114 263 F CB 0.827 39.782 39.000 -0.074 0.000 1.468 263 F HN -0.091 nan 8.300 nan 0.000 0.579 264 P HA 0.042 nan 4.420 nan 0.000 0.267 264 P C -2.504 174.844 177.300 0.081 0.000 1.201 264 P CA -0.852 62.286 63.100 0.064 0.000 0.775 264 P CB 0.097 31.810 31.700 0.023 0.000 0.854 265 P HA 0.096 nan 4.420 nan 0.000 0.265 265 P C -0.372 176.969 177.300 0.069 0.000 1.187 265 P CA 0.925 64.065 63.100 0.067 0.000 0.766 265 P CB 0.322 32.050 31.700 0.048 0.000 0.820 266 D N 1.985 122.435 120.400 0.083 0.000 2.878 266 D HA 0.064 4.713 4.640 0.015 0.000 0.211 266 D C 0.802 177.158 176.300 0.093 0.000 1.271 266 D CA -0.447 53.605 54.000 0.086 0.000 0.845 266 D CB 1.434 42.297 40.800 0.104 0.000 1.679 266 D HN 0.108 nan 8.370 nan 0.000 0.536 267 L N 2.531 123.800 121.223 0.077 0.000 2.349 267 L HA -0.104 4.245 4.340 0.015 0.000 0.220 267 L C 1.868 178.790 176.870 0.088 0.000 1.130 267 L CA 1.042 55.927 54.840 0.074 0.000 0.791 267 L CB -0.099 41.993 42.059 0.055 0.000 0.918 267 L HN 0.236 nan 8.230 nan 0.000 0.444 268 K N -0.438 120.027 120.400 0.108 0.000 2.367 268 K HA 0.132 4.461 4.320 0.015 0.000 0.194 268 K C 0.034 176.763 176.600 0.216 0.000 1.027 268 K CA -0.124 56.240 56.287 0.128 0.000 1.075 268 K CB 0.484 33.055 32.500 0.119 0.000 0.845 268 K HN 0.030 nan 8.250 nan 0.000 0.529 269 L N 1.001 122.349 121.223 0.207 0.000 2.307 269 L HA 0.326 4.675 4.340 0.015 0.000 0.284 269 L C -1.028 175.948 176.870 0.178 0.000 1.023 269 L CA 0.215 55.198 54.840 0.239 0.000 0.810 269 L CB 1.919 44.111 42.059 0.221 0.000 1.231 269 L HN -0.170 nan 8.230 nan 0.000 0.423 270 T N 6.231 120.888 114.554 0.173 0.000 2.841 270 T HA 0.579 4.938 4.350 0.015 0.000 0.285 270 T C -0.513 174.227 174.700 0.067 0.000 0.991 270 T CA -0.327 61.850 62.100 0.128 0.000 0.966 270 T CB 1.040 70.001 68.868 0.154 0.000 0.962 270 T HN 0.333 nan 8.240 nan 0.000 0.438 271 I N 4.540 125.141 120.570 0.051 0.000 2.359 271 I HA 0.600 4.779 4.170 0.015 0.000 0.294 271 I C 0.439 176.602 176.117 0.077 0.000 0.987 271 I CA -0.822 60.480 61.300 0.002 0.000 1.225 271 I CB 1.046 39.034 38.000 -0.020 0.000 1.366 271 I HN 0.449 nan 8.210 nan 0.000 0.466 272 V N 2.640 122.586 119.914 0.054 0.000 3.141 272 V HA 1.070 5.198 4.120 0.015 0.000 0.312 272 V C -0.560 175.614 176.094 0.134 0.000 1.157 272 V CA -0.680 61.704 62.300 0.139 0.000 1.041 272 V CB 1.894 33.736 31.823 0.032 0.000 1.071 272 V HN 0.935 nan 8.190 nan 0.000 0.441 273 A N 0.765 123.722 122.820 0.228 0.000 2.593 273 A HA 0.893 5.222 4.320 0.015 0.000 0.290 273 A C -0.724 176.987 177.584 0.212 0.000 1.126 273 A CA -0.610 51.582 52.037 0.258 0.000 0.695 273 A CB 1.824 21.108 19.000 0.473 0.000 1.290 273 A HN 0.952 nan 8.150 nan 0.000 0.414 274 E N 1.361 121.703 120.200 0.236 0.000 3.896 274 E HA 0.226 4.585 4.350 0.015 0.000 0.217 274 E C -2.636 174.104 176.600 0.233 0.000 1.150 274 E CA -1.568 54.929 56.400 0.162 0.000 1.338 274 E CB 0.870 30.609 29.700 0.065 0.000 1.242 274 E HN 0.483 nan 8.360 nan 0.000 0.435 275 P HA 0.009 nan 4.420 nan 0.000 0.271 275 P C 0.178 177.675 177.300 0.328 0.000 1.216 275 P CA 0.347 63.687 63.100 0.400 0.000 0.771 275 P CB 2.095 33.888 31.700 0.155 0.000 0.864 276 G N 4.272 113.270 108.800 0.329 0.000 2.621 276 G HA2 -0.038 3.930 3.960 0.015 0.000 0.209 276 G HA3 -0.038 3.930 3.960 0.015 0.000 0.209 276 G C 1.380 176.451 174.900 0.285 0.000 1.379 276 G CA -0.080 45.113 45.100 0.155 0.000 0.766 276 G HN 0.524 nan 8.290 nan 0.000 0.599 277 R N -0.597 120.060 120.500 0.262 0.000 2.120 277 R HA -0.090 4.259 4.340 0.015 0.000 0.234 277 R C 2.210 178.640 176.300 0.217 0.000 1.123 277 R CA 1.677 57.897 56.100 0.201 0.000 0.975 277 R CB -1.097 29.367 30.300 0.274 0.000 0.866 277 R HN 0.392 nan 8.270 nan 0.000 0.446 278 Y N 1.115 121.531 120.300 0.193 0.000 2.139 278 Y HA -0.331 4.227 4.550 0.014 0.000 0.282 278 Y C 1.496 177.359 175.900 -0.061 0.000 1.179 278 Y CA 1.853 59.978 58.100 0.042 0.000 1.161 278 Y CB -0.384 38.068 38.460 -0.013 0.000 0.970 278 Y HN 0.064 nan 8.280 nan 0.000 0.511 279 Y N -1.286 119.066 120.300 0.087 0.000 2.420 279 Y HA -0.040 4.519 4.550 0.014 0.000 0.292 279 Y C 2.202 178.037 175.900 -0.108 0.000 1.119 279 Y CA 1.291 59.355 58.100 -0.060 0.000 1.229 279 Y CB 0.298 38.756 38.460 -0.003 0.000 1.026 279 Y HN 0.166 nan 8.280 nan 0.000 0.554 280 V N -5.247 114.732 119.914 0.109 0.000 3.485 280 V HA 0.446 4.575 4.120 0.015 0.000 0.280 280 V C 1.872 177.992 176.094 0.043 0.000 1.495 280 V CA 0.395 62.738 62.300 0.072 0.000 1.018 280 V CB -0.340 31.501 31.823 0.030 0.000 0.818 280 V HN 0.082 nan 8.190 nan 0.000 0.436 281 A N 2.650 125.476 122.820 0.009 0.000 1.884 281 A HA -0.241 4.088 4.320 0.015 0.000 0.219 281 A C 2.416 180.033 177.584 0.055 0.000 1.197 281 A CA 3.187 55.236 52.037 0.019 0.000 0.637 281 A CB -1.093 17.930 19.000 0.038 0.000 0.827 281 A HN 1.192 nan 8.150 nan 0.000 0.450 282 S N -0.987 114.732 115.700 0.033 0.000 2.558 282 S HA 0.431 4.910 4.470 0.015 0.000 0.217 282 S C 1.672 176.317 174.600 0.074 0.000 0.975 282 S CA 0.804 59.031 58.200 0.045 0.000 0.912 282 S CB -0.100 63.097 63.200 -0.005 0.000 0.776 282 S HN 0.878 nan 8.310 nan 0.000 0.526 283 A N 0.513 123.407 122.820 0.124 0.000 2.067 283 A HA 0.386 4.715 4.320 0.015 0.000 0.217 283 A C 0.243 177.893 177.584 0.111 0.000 1.156 283 A CA 0.268 52.376 52.037 0.118 0.000 0.683 283 A CB -0.382 18.702 19.000 0.140 0.000 0.808 283 A HN 0.496 nan 8.150 nan 0.000 0.455 284 F N 0.092 120.036 119.950 -0.009 0.000 2.427 284 F HA 0.470 5.007 4.527 0.016 0.000 0.346 284 F C 0.257 176.133 175.800 0.126 0.000 1.120 284 F CA -0.328 57.693 58.000 0.036 0.000 1.033 284 F CB 1.849 40.809 39.000 -0.067 0.000 1.126 284 F HN -0.248 nan 8.300 nan 0.000 0.462 285 T N 5.123 119.829 114.554 0.253 0.000 2.807 285 T HA 0.506 4.864 4.350 0.015 0.000 0.279 285 T C -1.130 173.647 174.700 0.127 0.000 0.993 285 T CA -0.474 61.724 62.100 0.163 0.000 0.970 285 T CB 1.274 70.167 68.868 0.040 0.000 0.950 285 T HN 0.364 nan 8.240 nan 0.000 0.441 286 L N 3.528 124.770 121.223 0.033 0.000 2.309 286 L HA 0.831 5.179 4.340 0.015 0.000 0.282 286 L C -0.464 176.278 176.870 -0.214 0.000 1.036 286 L CA -0.539 54.113 54.840 -0.314 0.000 0.806 286 L CB 0.834 42.603 42.059 -0.484 0.000 1.220 286 L HN 0.709 nan 8.230 nan 0.000 0.429 287 A N 5.799 128.337 122.820 -0.470 0.000 2.273 287 A HA 0.695 5.023 4.320 0.015 0.000 0.315 287 A C -0.780 176.790 177.584 -0.023 0.000 1.256 287 A CA -0.293 51.522 52.037 -0.371 0.000 0.851 287 A CB 0.782 19.124 19.000 -1.097 0.000 1.172 287 A HN 0.990 nan 8.150 nan 0.000 0.508 288 V N 0.752 120.821 119.914 0.259 0.000 2.881 288 V HA 0.695 4.823 4.120 0.015 0.000 0.316 288 V C -0.320 175.889 176.094 0.192 0.000 1.070 288 V CA -1.114 61.338 62.300 0.253 0.000 0.976 288 V CB 1.768 33.721 31.823 0.217 0.000 1.038 288 V HN 0.800 nan 8.190 nan 0.000 0.446 289 N N 1.272 119.886 118.700 -0.144 0.000 2.430 289 N HA 0.536 5.285 4.740 0.015 0.000 0.292 289 N C -0.806 174.549 175.510 -0.258 0.000 1.051 289 N CA -0.530 52.189 53.050 -0.552 0.000 0.917 289 N CB 1.883 39.842 38.487 -0.880 0.000 1.164 289 N HN 0.725 nan 8.380 nan 0.000 0.484 290 V N 5.698 125.465 119.914 -0.245 0.000 2.397 290 V HA 0.070 4.198 4.120 0.015 0.000 0.262 290 V C 1.471 177.518 176.094 -0.078 0.000 1.047 290 V CA 0.031 62.278 62.300 -0.088 0.000 1.003 290 V CB -0.318 31.448 31.823 -0.095 0.000 1.037 290 V HN 0.686 nan 8.190 nan 0.000 0.480 291 I N 2.298 122.860 120.570 -0.013 0.000 3.427 291 I HA 0.611 4.790 4.170 0.015 0.000 0.288 291 I C 0.802 176.930 176.117 0.019 0.000 1.249 291 I CA 0.442 61.727 61.300 -0.024 0.000 1.421 291 I CB 0.251 38.230 38.000 -0.035 0.000 1.086 291 I HN 0.532 nan 8.210 nan 0.000 0.448 292 A N 1.208 124.094 122.820 0.110 0.000 2.606 292 A HA 0.753 5.082 4.320 0.015 0.000 0.293 292 A C -1.240 176.509 177.584 0.275 0.000 1.082 292 A CA -0.672 51.423 52.037 0.097 0.000 0.685 292 A CB 1.792 20.731 19.000 -0.101 0.000 1.284 292 A HN 0.184 nan 8.150 nan 0.000 0.408 293 K N 1.072 121.590 120.400 0.197 0.000 2.542 293 K HA 0.526 4.855 4.320 0.015 0.000 0.259 293 K C -1.755 174.923 176.600 0.129 0.000 0.932 293 K CA -0.440 55.978 56.287 0.218 0.000 0.820 293 K CB 1.757 34.391 32.500 0.223 0.000 1.345 293 K HN 0.725 nan 8.250 nan 0.000 0.432 294 K N 2.176 122.637 120.400 0.103 0.000 2.371 294 K HA 0.498 4.827 4.320 0.015 0.000 0.251 294 K C -1.071 175.516 176.600 -0.022 0.000 0.934 294 K CA -1.018 55.292 56.287 0.038 0.000 0.798 294 K CB 2.455 34.980 32.500 0.041 0.000 1.204 294 K HN 0.268 nan 8.250 nan 0.000 0.427 295 V N 1.407 121.266 119.914 -0.092 0.000 2.555 295 V HA 0.501 4.629 4.120 0.015 0.000 0.302 295 V C 0.180 176.106 176.094 -0.281 0.000 1.038 295 V CA -0.683 61.427 62.300 -0.316 0.000 0.887 295 V CB 1.499 33.160 31.823 -0.271 0.000 0.991 295 V HN 1.048 nan 8.190 nan 0.000 0.434 313 S N 1.521 117.050 115.700 -0.285 0.000 2.632 313 S HA 0.949 5.428 4.470 0.015 0.000 0.289 313 S C -0.755 173.516 174.600 -0.548 0.000 1.115 313 S CA -0.597 57.454 58.200 -0.249 0.000 0.889 313 S CB 1.333 64.471 63.200 -0.105 0.000 1.116 313 S HN 0.288 nan 8.310 nan 0.000 0.486 314 F N -0.149 119.675 119.950 -0.211 0.000 2.611 314 F HA 0.683 5.218 4.527 0.014 0.000 0.324 314 F C -0.048 175.507 175.800 -0.408 0.000 1.061 314 F CA -1.045 56.726 58.000 -0.382 0.000 0.954 314 F CB 2.178 40.806 39.000 -0.621 0.000 1.301 314 F HN 0.396 nan 8.300 nan 0.000 0.482 315 M N 2.068 121.512 119.600 -0.260 0.000 2.142 315 M HA 0.408 4.897 4.480 0.015 0.000 0.299 315 M C -1.799 174.315 176.300 -0.311 0.000 0.960 315 M CA -0.401 54.799 55.300 -0.166 0.000 0.920 315 M CB 1.718 34.291 32.600 -0.044 0.000 1.541 315 M HN 0.472 nan 8.290 nan 0.000 0.429 316 Y N 1.599 121.956 120.300 0.095 0.000 2.387 316 Y HA 0.547 5.105 4.550 0.014 0.000 0.336 316 Y C -0.936 174.947 175.900 -0.027 0.000 1.067 316 Y CA -0.718 57.432 58.100 0.083 0.000 1.114 316 Y CB 1.362 39.857 38.460 0.057 0.000 1.208 316 Y HN 0.430 nan 8.280 nan 0.000 0.458 317 Y N 1.876 122.333 120.300 0.261 0.000 2.352 317 Y HA 0.573 5.131 4.550 0.014 0.000 0.339 317 Y C -0.005 175.954 175.900 0.097 0.000 0.992 317 Y CA -1.269 56.937 58.100 0.177 0.000 1.100 317 Y CB 1.449 39.953 38.460 0.073 0.000 1.192 317 Y HN 0.395 nan 8.280 nan 0.000 0.458 318 V N -0.428 119.581 119.914 0.160 0.000 3.113 318 V HA 0.575 4.703 4.120 0.015 0.000 0.316 318 V C -0.208 175.883 176.094 -0.005 0.000 1.125 318 V CA -1.236 61.100 62.300 0.061 0.000 1.026 318 V CB 2.160 34.022 31.823 0.064 0.000 1.080 318 V HN 0.770 nan 8.190 nan 0.000 0.444 319 N N 0.161 118.834 118.700 -0.046 0.000 2.466 319 N HA 0.327 5.076 4.740 0.015 0.000 0.251 319 N C -0.628 174.834 175.510 -0.080 0.000 1.164 319 N CA -0.093 52.880 53.050 -0.128 0.000 0.888 319 N CB -0.191 38.229 38.487 -0.111 0.000 1.177 319 N HN 0.819 nan 8.380 nan 0.000 0.498 320 D N -1.590 118.810 120.400 0.001 0.000 2.736 320 D HA 0.699 5.348 4.640 0.015 0.000 0.223 320 D C -0.631 175.775 176.300 0.177 0.000 1.231 320 D CA -0.356 53.714 54.000 0.116 0.000 0.818 320 D CB 2.192 43.095 40.800 0.171 0.000 1.587 320 D HN 0.232 nan 8.370 nan 0.000 0.463 321 G N -0.470 108.503 108.800 0.289 0.000 2.650 321 G HA2 0.331 4.300 3.960 0.015 0.000 0.310 321 G HA3 0.331 4.300 3.960 0.015 0.000 0.310 321 G C 0.825 175.922 174.900 0.328 0.000 1.270 321 G CA 0.016 45.262 45.100 0.244 0.000 0.810 321 G HN 0.665 nan 8.290 nan 0.000 0.493 322 V N -2.050 117.987 119.914 0.204 0.000 2.828 322 V HA -0.067 4.062 4.120 0.015 0.000 0.260 322 V C 1.784 177.897 176.094 0.032 0.000 1.101 322 V CA 1.829 64.186 62.300 0.094 0.000 1.123 322 V CB -1.095 30.689 31.823 -0.065 0.000 0.704 322 V HN 0.546 nan 8.190 nan 0.000 0.493 323 Y N 1.397 121.818 120.300 0.202 0.000 2.482 323 Y HA 0.559 5.114 4.550 0.009 0.000 0.270 323 Y C 2.005 178.035 175.900 0.216 0.000 1.152 323 Y CA 0.425 58.652 58.100 0.213 0.000 1.292 323 Y CB 0.188 38.833 38.460 0.309 0.000 1.070 323 Y HN 0.426 nan 8.280 nan 0.000 0.528 324 G N -1.345 107.656 108.800 0.336 0.000 3.310 324 G HA2 0.077 4.046 3.960 0.015 0.000 0.176 324 G HA3 0.077 4.046 3.960 0.015 0.000 0.176 324 G C 1.171 176.164 174.900 0.154 0.000 1.307 324 G CA 0.182 45.432 45.100 0.249 0.000 0.935 324 G HN 0.028 nan 8.290 nan 0.000 0.628 325 S N 0.252 115.994 115.700 0.070 0.000 2.420 325 S HA -0.100 4.379 4.470 0.015 0.000 0.237 325 S C 1.552 175.994 174.600 -0.263 0.000 1.023 325 S CA 1.330 59.465 58.200 -0.108 0.000 0.991 325 S CB -0.354 62.688 63.200 -0.262 0.000 0.792 325 S HN 0.342 nan 8.310 nan 0.000 0.488 326 F N 2.457 122.401 119.950 -0.010 0.000 2.693 326 F HA 0.165 4.699 4.527 0.013 0.000 0.303 326 F C 1.613 177.402 175.800 -0.017 0.000 1.143 326 F CA -0.364 57.605 58.000 -0.052 0.000 1.389 326 F CB -1.007 37.911 39.000 -0.137 0.000 1.060 326 F HN 0.272 nan 8.300 nan 0.000 0.535 327 N N 0.186 118.971 118.700 0.142 0.000 2.364 327 N HA -0.231 4.518 4.740 0.015 0.000 0.183 327 N C 1.830 177.445 175.510 0.175 0.000 1.022 327 N CA 1.346 54.491 53.050 0.160 0.000 0.883 327 N CB -0.975 37.656 38.487 0.240 0.000 0.965 327 N HN 0.403 nan 8.380 nan 0.000 0.438 328 C N -0.681 118.692 119.300 0.122 0.000 2.410 328 C HA 0.061 4.530 4.460 0.015 0.000 0.281 328 C C 2.332 177.359 174.990 0.061 0.000 1.318 328 C CA -0.111 58.968 59.018 0.101 0.000 1.776 328 C CB -1.606 26.182 27.740 0.081 0.000 1.942 328 C HN 0.519 nan 8.230 nan 0.000 0.508 329 I N 0.588 121.197 120.570 0.065 0.000 2.252 329 I HA -0.126 4.053 4.170 0.015 0.000 0.245 329 I C 2.477 178.554 176.117 -0.067 0.000 1.102 329 I CA 1.231 62.546 61.300 0.024 0.000 1.385 329 I CB -0.323 37.696 38.000 0.032 0.000 1.064 329 I HN 0.255 nan 8.210 nan 0.000 0.414 330 L N -0.776 120.371 121.223 -0.128 0.000 2.127 330 L HA -0.089 4.260 4.340 0.015 0.000 0.203 330 L C 2.259 178.911 176.870 -0.364 0.000 1.080 330 L CA 1.854 56.528 54.840 -0.277 0.000 0.768 330 L CB -1.602 40.200 42.059 -0.429 0.000 0.924 330 L HN 0.229 nan 8.230 nan 0.000 0.444 331 Y N -0.875 119.294 120.300 -0.218 0.000 2.476 331 Y HA -0.024 4.531 4.550 0.009 0.000 0.283 331 Y C 1.800 177.474 175.900 -0.376 0.000 1.109 331 Y CA 0.616 58.560 58.100 -0.261 0.000 1.246 331 Y CB 0.270 38.636 38.460 -0.157 0.000 1.068 331 Y HN 0.131 nan 8.280 nan 0.000 0.552 332 D N -1.699 118.612 120.400 -0.148 0.000 2.440 332 D HA 0.044 4.693 4.640 0.015 0.000 0.216 332 D C -0.112 176.145 176.300 -0.071 0.000 1.150 332 D CA 0.203 54.119 54.000 -0.140 0.000 0.832 332 D CB -0.153 40.643 40.800 -0.006 0.000 0.992 332 D HN 0.190 nan 8.370 nan 0.000 0.502 333 H N -1.490 117.599 119.070 0.031 0.000 2.861 333 H HA -0.194 4.371 4.556 0.015 0.000 0.289 333 H C 0.350 175.703 175.328 0.042 0.000 1.176 333 H CA 0.799 56.861 56.048 0.023 0.000 1.146 333 H CB -2.240 27.532 29.762 0.015 0.000 1.330 333 H HN 0.307 nan 8.280 nan 0.000 0.379 334 A N 0.916 123.802 122.820 0.110 0.000 2.425 334 A HA 0.502 4.831 4.320 0.015 0.000 0.242 334 A C 1.010 178.658 177.584 0.106 0.000 1.077 334 A CA 0.175 52.282 52.037 0.117 0.000 0.781 334 A CB 0.731 19.799 19.000 0.114 0.000 1.020 334 A HN 0.577 nan 8.150 nan 0.000 0.494 335 V N 0.920 120.899 119.914 0.109 0.000 2.531 335 V HA 0.752 4.881 4.120 0.015 0.000 0.301 335 V C -0.141 176.022 176.094 0.114 0.000 1.034 335 V CA -0.500 61.855 62.300 0.093 0.000 0.865 335 V CB 0.571 32.444 31.823 0.082 0.000 0.995 335 V HN 1.342 nan 8.190 nan 0.000 0.424 336 V N 2.584 122.571 119.914 0.122 0.000 2.994 336 V HA 0.805 4.934 4.120 0.015 0.000 0.318 336 V C -0.212 175.935 176.094 0.088 0.000 1.085 336 V CA -1.083 61.338 62.300 0.202 0.000 0.998 336 V CB 1.967 34.011 31.823 0.368 0.000 1.063 336 V HN 1.002 nan 8.190 nan 0.000 0.447 337 R N 2.103 122.643 120.500 0.067 0.000 2.502 337 R HA 0.512 4.861 4.340 0.015 0.000 0.298 337 R C -2.956 173.071 176.300 -0.455 0.000 1.018 337 R CA -1.566 54.350 56.100 -0.305 0.000 0.899 337 R CB 2.469 32.663 30.300 -0.177 0.000 1.181 337 R HN 0.654 nan 8.270 nan 0.000 0.444 338 P HA 0.154 nan 4.420 nan 0.000 0.280 338 P C -1.016 175.983 177.300 -0.501 0.000 1.244 338 P CA -0.449 62.092 63.100 -0.931 0.000 0.784 338 P CB 1.070 32.426 31.700 -0.573 0.000 0.913 339 L N 6.387 127.321 121.223 -0.481 0.000 2.343 339 L HA 0.476 4.825 4.340 0.015 0.000 0.278 339 L C -2.328 174.439 176.870 -0.171 0.000 0.996 339 L CA -2.231 52.482 54.840 -0.212 0.000 0.831 339 L CB 1.358 43.321 42.059 -0.160 0.000 1.232 339 L HN 0.204 nan 8.230 nan 0.000 0.413 340 P HA 0.055 nan 4.420 nan 0.000 0.268 340 P C 0.075 177.349 177.300 -0.044 0.000 1.204 340 P CA -0.175 62.880 63.100 -0.074 0.000 0.768 340 P CB 0.685 32.354 31.700 -0.051 0.000 0.842 341 Q N 3.999 123.793 119.800 -0.010 0.000 2.245 341 Q HA -0.057 4.291 4.340 0.015 0.000 0.201 341 Q C 0.551 176.554 176.000 0.005 0.000 0.955 341 Q CA 1.130 56.932 55.803 -0.003 0.000 0.870 341 Q CB -0.167 28.589 28.738 0.031 0.000 0.945 341 Q HN 0.226 nan 8.270 nan 0.000 0.461 342 R N 2.579 123.090 120.500 0.018 0.000 2.570 342 R HA -0.014 4.335 4.340 0.015 0.000 0.277 342 R C -0.186 176.117 176.300 0.005 0.000 1.039 342 R CA 0.181 56.291 56.100 0.017 0.000 1.065 342 R CB 0.351 30.658 30.300 0.012 0.000 0.964 342 R HN 0.394 nan 8.270 nan 0.000 0.428 343 E N 5.412 125.616 120.200 0.007 0.000 2.376 343 E HA 0.095 4.454 4.350 0.015 0.000 0.266 343 E C -2.341 174.262 176.600 0.005 0.000 1.009 343 E CA -1.955 54.447 56.400 0.004 0.000 0.902 343 E CB 0.235 29.938 29.700 0.005 0.000 0.972 343 E HN 0.257 nan 8.360 nan 0.000 0.439 344 P HA 0.090 nan 4.420 nan 0.000 0.268 344 P C -0.667 176.637 177.300 0.007 0.000 1.208 344 P CA -0.086 63.017 63.100 0.006 0.000 0.777 344 P CB 0.343 32.045 31.700 0.004 0.000 0.875 345 I N 4.964 125.540 120.570 0.009 0.000 2.362 345 I HA 0.266 4.444 4.170 0.015 0.000 0.289 345 I C -1.441 174.680 176.117 0.008 0.000 0.994 345 I CA -2.295 59.011 61.300 0.010 0.000 1.158 345 I CB 1.024 39.033 38.000 0.015 0.000 1.315 345 I HN 0.358 nan 8.210 nan 0.000 0.451 346 P HA -0.289 nan 4.420 nan 0.000 0.230 346 P C -0.120 177.180 177.300 -0.000 0.000 0.781 346 P CA 1.861 64.963 63.100 0.003 0.000 1.067 346 P CB -0.026 31.677 31.700 0.004 0.000 0.733 347 N N -0.686 118.015 118.700 0.001 0.000 2.538 347 N HA 0.116 4.865 4.740 0.015 0.000 0.291 347 N C -0.366 175.142 175.510 -0.004 0.000 1.323 347 N CA -0.019 53.028 53.050 -0.005 0.000 0.934 347 N CB -0.312 38.172 38.487 -0.005 0.000 1.255 347 N HN 0.419 nan 8.380 nan 0.000 0.509 348 E N 0.881 121.082 120.200 0.001 0.000 2.467 348 E HA -0.023 4.336 4.350 0.015 0.000 0.264 348 E C 0.287 176.874 176.600 -0.021 0.000 1.020 348 E CA 0.328 56.733 56.400 0.009 0.000 0.945 348 E CB 0.983 30.695 29.700 0.020 0.000 0.942 348 E HN -0.020 nan 8.360 nan 0.000 0.449 349 K N 2.060 122.439 120.400 -0.035 0.000 2.185 349 K HA 0.260 4.589 4.320 0.015 0.000 0.271 349 K C -0.928 175.518 176.600 -0.258 0.000 1.013 349 K CA -0.516 55.662 56.287 -0.182 0.000 0.943 349 K CB 0.659 33.015 32.500 -0.240 0.000 0.998 349 K HN 0.224 nan 8.250 nan 0.000 0.468 350 L N 3.855 124.889 121.223 -0.314 0.000 2.346 350 L HA 0.449 4.798 4.340 0.015 0.000 0.274 350 L C -1.124 175.631 176.870 -0.191 0.000 1.007 350 L CA -0.534 54.242 54.840 -0.108 0.000 0.818 350 L CB 1.181 43.292 42.059 0.087 0.000 1.284 350 L HN 0.488 nan 8.230 nan 0.000 0.424 351 Y N 2.120 122.523 120.300 0.173 0.000 2.545 351 Y HA 0.570 5.129 4.550 0.015 0.000 0.348 351 Y C -2.269 173.444 175.900 -0.312 0.000 1.002 351 Y CA -2.859 55.286 58.100 0.074 0.000 1.039 351 Y CB 1.191 39.826 38.460 0.291 0.000 1.271 351 Y HN 0.418 nan 8.280 nan 0.000 0.467 352 P HA 0.136 nan 4.420 nan 0.000 0.271 352 P C -0.774 176.449 177.300 -0.129 0.000 1.233 352 P CA 0.244 62.977 63.100 -0.612 0.000 0.764 352 P CB 1.019 32.497 31.700 -0.370 0.000 0.825 353 S N 1.690 117.354 115.700 -0.060 0.000 2.599 353 S HA 0.647 5.126 4.470 0.015 0.000 0.287 353 S C -0.365 174.277 174.600 0.072 0.000 1.105 353 S CA -0.608 57.648 58.200 0.093 0.000 0.899 353 S CB 1.682 65.055 63.200 0.289 0.000 1.100 353 S HN 0.572 nan 8.310 nan 0.000 0.482 354 S N 0.139 115.876 115.700 0.061 0.000 2.536 354 S HA 0.835 5.314 4.470 0.015 0.000 0.298 354 S C -1.037 173.534 174.600 -0.048 0.000 1.083 354 S CA -0.711 57.459 58.200 -0.051 0.000 0.995 354 S CB 1.278 64.472 63.200 -0.011 0.000 1.058 354 S HN 0.455 nan 8.310 nan 0.000 0.488 355 V N 2.094 121.854 119.914 -0.256 0.000 2.540 355 V HA 0.571 4.700 4.120 0.015 0.000 0.302 355 V C -1.298 174.523 176.094 -0.455 0.000 1.035 355 V CA -0.548 61.663 62.300 -0.148 0.000 0.873 355 V CB 1.009 32.812 31.823 -0.033 0.000 0.992 355 V HN 0.981 nan 8.190 nan 0.000 0.428 356 W N 1.818 122.956 121.300 -0.269 0.000 2.781 356 W HA 0.768 5.436 4.660 0.013 0.000 0.345 356 W C 0.668 177.101 176.519 -0.144 0.000 1.085 356 W CA -0.547 56.645 57.345 -0.255 0.000 1.198 356 W CB 1.489 30.691 29.460 -0.429 0.000 1.423 356 W HN 0.776 nan 8.180 nan 0.000 0.532 357 G N 1.143 110.038 108.800 0.158 0.000 2.588 357 G HA2 0.320 4.289 3.960 0.015 0.000 0.281 357 G HA3 0.320 4.289 3.960 0.015 0.000 0.281 357 G C -2.032 172.975 174.900 0.179 0.000 1.236 357 G CA -0.936 44.231 45.100 0.112 0.000 0.969 357 G HN 0.229 nan 8.290 nan 0.000 0.504 358 P HA 0.046 nan 4.420 nan 0.000 0.223 358 P C 1.137 178.496 177.300 0.099 0.000 1.151 358 P CA 0.847 63.844 63.100 -0.172 0.000 0.787 358 P CB 0.189 31.258 31.700 -1.051 0.000 0.788 359 T N -0.812 113.885 114.554 0.239 0.000 2.868 359 T HA 0.043 4.402 4.350 0.015 0.000 0.292 359 T C 1.595 176.431 174.700 0.228 0.000 1.028 359 T CA -0.240 62.049 62.100 0.315 0.000 1.059 359 T CB 0.306 69.388 68.868 0.356 0.000 0.991 359 T HN 0.186 nan 8.240 nan 0.000 0.531 360 C N 1.228 120.602 119.300 0.124 0.000 2.419 360 C HA 0.032 4.501 4.460 0.015 0.000 0.283 360 C C 1.088 176.177 174.990 0.165 0.000 1.373 360 C CA -0.417 58.656 59.018 0.092 0.000 1.781 360 C CB -0.882 26.864 27.740 0.010 0.000 1.886 360 C HN 0.746 nan 8.230 nan 0.000 0.520 361 D N 1.354 121.918 120.400 0.273 0.000 2.401 361 D HA 0.216 4.865 4.640 0.015 0.000 0.254 361 D C 1.408 177.885 176.300 0.296 0.000 1.192 361 D CA 1.027 55.219 54.000 0.320 0.000 0.885 361 D CB 1.326 42.423 40.800 0.495 0.000 1.147 361 D HN 0.447 nan 8.370 nan 0.000 0.478 362 G N 3.355 112.294 108.800 0.231 0.000 2.509 362 G HA2 -0.167 3.801 3.960 0.015 0.000 0.218 362 G HA3 -0.167 3.801 3.960 0.015 0.000 0.218 362 G C 1.261 176.370 174.900 0.348 0.000 1.124 362 G CA 0.081 45.330 45.100 0.247 0.000 0.776 362 G HN 0.458 nan 8.290 nan 0.000 0.547 363 L N 0.463 121.846 121.223 0.266 0.000 2.567 363 L HA 0.233 4.582 4.340 0.015 0.000 0.225 363 L C 0.699 177.674 176.870 0.175 0.000 1.119 363 L CA -0.024 54.929 54.840 0.187 0.000 0.871 363 L CB 0.245 42.367 42.059 0.105 0.000 1.036 363 L HN 0.046 nan 8.230 nan 0.000 0.459 364 D N 1.045 121.623 120.400 0.297 0.000 2.545 364 D HA 0.031 4.680 4.640 0.015 0.000 0.227 364 D C -0.072 176.362 176.300 0.223 0.000 1.150 364 D CA 0.215 54.382 54.000 0.278 0.000 1.046 364 D CB -0.032 41.025 40.800 0.428 0.000 1.098 364 D HN 0.245 nan 8.370 nan 0.000 0.502 365 Q N 2.607 122.382 119.800 -0.042 0.000 2.337 365 Q HA 0.377 4.725 4.340 0.015 0.000 0.270 365 Q C 0.288 176.042 176.000 -0.409 0.000 1.043 365 Q CA -0.691 54.851 55.803 -0.436 0.000 0.794 365 Q CB 1.625 29.850 28.738 -0.856 0.000 1.281 365 Q HN 0.316 nan 8.270 nan 0.000 0.446 366 I N 2.001 122.268 120.570 -0.505 0.000 2.810 366 I HA 0.120 4.299 4.170 0.015 0.000 0.262 366 I C -0.086 175.807 176.117 -0.373 0.000 1.131 366 I CA 0.352 61.342 61.300 -0.517 0.000 1.453 366 I CB 1.053 38.578 38.000 -0.793 0.000 1.161 366 I HN 0.305 nan 8.210 nan 0.000 0.444 367 V N 0.989 120.679 119.914 -0.373 0.000 2.638 367 V HA 0.169 4.298 4.120 0.015 0.000 0.306 367 V C -0.061 175.860 176.094 -0.288 0.000 1.052 367 V CA -0.564 61.596 62.300 -0.234 0.000 0.885 367 V CB 1.882 33.627 31.823 -0.130 0.000 0.999 367 V HN 0.118 nan 8.190 nan 0.000 0.424 368 E N 2.369 122.459 120.200 -0.184 0.000 2.060 368 E HA 0.121 4.480 4.350 0.015 0.000 0.189 368 E C 1.009 177.567 176.600 -0.070 0.000 0.974 368 E CA 0.439 56.737 56.400 -0.170 0.000 0.808 368 E CB 0.355 29.993 29.700 -0.104 0.000 0.768 368 E HN 0.516 nan 8.360 nan 0.000 0.453 369 R N -0.122 120.386 120.500 0.014 0.000 3.130 369 R HA 0.220 4.568 4.340 0.015 0.000 0.261 369 R C -2.052 174.328 176.300 0.133 0.000 1.683 369 R CA -0.357 55.767 56.100 0.040 0.000 1.095 369 R CB 0.169 30.489 30.300 0.034 0.000 1.421 369 R HN 0.114 nan 8.270 nan 0.000 0.454 370 Y N 2.422 122.705 120.300 -0.029 0.000 2.499 370 Y HA 0.410 4.970 4.550 0.015 0.000 0.347 370 Y C -1.344 174.547 175.900 -0.015 0.000 0.987 370 Y CA -0.932 57.194 58.100 0.045 0.000 1.044 370 Y CB 1.353 39.842 38.460 0.048 0.000 1.245 370 Y HN 0.386 nan 8.280 nan 0.000 0.461 371 Y N 5.879 125.979 120.300 -0.334 0.000 2.436 371 Y HA 0.451 5.010 4.550 0.015 0.000 0.343 371 Y C -0.546 175.327 175.900 -0.046 0.000 1.008 371 Y CA 0.290 58.300 58.100 -0.150 0.000 1.241 371 Y CB 0.255 38.582 38.460 -0.221 0.000 1.153 371 Y HN 0.384 nan 8.280 nan 0.000 0.521 372 L N 6.419 127.741 121.223 0.166 0.000 2.350 372 L HA 0.588 4.937 4.340 0.015 0.000 0.260 372 L C -2.389 174.600 176.870 0.198 0.000 1.015 372 L CA -2.394 52.551 54.840 0.174 0.000 0.821 372 L CB 2.875 45.037 42.059 0.172 0.000 1.370 372 L HN 0.352 nan 8.230 nan 0.000 0.416 373 P HA 0.051 nan 4.420 nan 0.000 0.276 373 P C -1.007 176.355 177.300 0.103 0.000 1.261 373 P CA -0.450 62.739 63.100 0.148 0.000 0.800 373 P CB 0.701 32.439 31.700 0.063 0.000 1.066 374 E N 1.172 121.435 120.200 0.105 0.000 2.415 374 E HA 0.077 4.435 4.350 0.015 0.000 0.260 374 E C -0.292 176.182 176.600 -0.210 0.000 1.016 374 E CA -0.121 56.119 56.400 -0.267 0.000 0.924 374 E CB 0.129 29.644 29.700 -0.308 0.000 0.961 374 E HN 0.207 nan 8.360 nan 0.000 0.459 375 M N 2.926 122.359 119.600 -0.278 0.000 2.444 375 M HA 0.290 4.779 4.480 0.015 0.000 0.319 375 M C -0.210 176.016 176.300 -0.123 0.000 1.183 375 M CA -0.672 54.445 55.300 -0.306 0.000 1.032 375 M CB 1.487 33.617 32.600 -0.784 0.000 1.569 375 M HN 0.453 nan 8.290 nan 0.000 0.468 376 Q N 0.910 120.652 119.800 -0.097 0.000 2.306 376 Q HA 0.520 4.869 4.340 0.015 0.000 0.265 376 Q C -0.770 175.209 176.000 -0.035 0.000 1.022 376 Q CA -0.826 54.959 55.803 -0.031 0.000 0.853 376 Q CB 2.135 30.858 28.738 -0.026 0.000 1.327 376 Q HN 0.489 nan 8.270 nan 0.000 0.449 377 V N 1.301 121.216 119.914 0.001 0.000 2.788 377 V HA 0.219 4.348 4.120 0.015 0.000 0.307 377 V C 1.416 177.465 176.094 -0.075 0.000 1.069 377 V CA 2.174 64.462 62.300 -0.020 0.000 1.173 377 V CB 0.518 32.340 31.823 -0.001 0.000 0.925 377 V HN 1.076 nan 8.190 nan 0.000 0.492 378 G N 3.377 112.087 108.800 -0.150 0.000 2.213 378 G HA2 -0.182 3.787 3.960 0.015 0.000 0.236 378 G HA3 -0.182 3.787 3.960 0.015 0.000 0.236 378 G C 0.134 174.862 174.900 -0.287 0.000 0.991 378 G CA 0.198 45.173 45.100 -0.209 0.000 0.629 378 G HN 0.653 nan 8.290 nan 0.000 0.517 379 E N -0.905 119.166 120.200 -0.215 0.000 2.312 379 E HA 0.513 4.872 4.350 0.015 0.000 0.259 379 E C -0.434 176.023 176.600 -0.239 0.000 1.122 379 E CA -0.594 55.728 56.400 -0.130 0.000 0.922 379 E CB 0.641 30.300 29.700 -0.069 0.000 1.109 379 E HN 0.330 nan 8.360 nan 0.000 0.442 380 W N 0.786 122.054 121.300 -0.054 0.000 2.627 380 W HA 0.469 5.138 4.660 0.014 0.000 0.339 380 W C -0.662 175.795 176.519 -0.103 0.000 1.058 380 W CA -0.475 56.836 57.345 -0.057 0.000 1.223 380 W CB 0.780 30.217 29.460 -0.037 0.000 1.389 380 W HN 0.163 nan 8.180 nan 0.000 0.541 381 L N 3.301 124.615 121.223 0.153 0.000 2.346 381 L HA 0.578 4.926 4.340 0.015 0.000 0.276 381 L C -0.411 176.439 176.870 -0.032 0.000 1.006 381 L CA -0.972 53.850 54.840 -0.031 0.000 0.817 381 L CB 1.206 43.217 42.059 -0.080 0.000 1.272 381 L HN 0.242 nan 8.230 nan 0.000 0.421 382 L N 2.471 123.563 121.223 -0.218 0.000 2.334 382 L HA 0.573 4.922 4.340 0.015 0.000 0.272 382 L C -1.289 175.351 176.870 -0.382 0.000 1.020 382 L CA -0.516 54.225 54.840 -0.165 0.000 0.812 382 L CB 1.806 43.789 42.059 -0.127 0.000 1.264 382 L HN 0.370 nan 8.230 nan 0.000 0.439 383 F N 0.196 120.141 119.950 -0.008 0.000 2.579 383 F HA 0.362 4.899 4.527 0.017 0.000 0.325 383 F C 0.197 176.012 175.800 0.025 0.000 1.162 383 F CA -0.620 57.401 58.000 0.035 0.000 0.946 383 F CB 1.677 40.752 39.000 0.125 0.000 1.211 383 F HN 0.421 nan 8.300 nan 0.000 0.447 384 E N 1.427 121.719 120.200 0.153 0.000 2.312 384 E HA 0.243 4.601 4.350 0.015 0.000 0.259 384 E C -0.725 175.961 176.600 0.143 0.000 1.122 384 E CA -0.636 55.835 56.400 0.119 0.000 0.922 384 E CB 0.508 30.246 29.700 0.063 0.000 1.109 384 E HN 0.482 nan 8.360 nan 0.000 0.442 385 D N 0.885 121.360 120.400 0.125 0.000 2.699 385 D HA -0.178 4.471 4.640 0.015 0.000 0.239 385 D C -0.204 176.170 176.300 0.124 0.000 1.136 385 D CA 0.723 54.792 54.000 0.115 0.000 0.668 385 D CB -0.440 40.417 40.800 0.096 0.000 1.060 385 D HN 0.349 nan 8.370 nan 0.000 0.429 386 M N -0.805 118.893 119.600 0.162 0.000 2.673 386 M HA 0.236 4.724 4.480 0.015 0.000 0.334 386 M C 1.801 178.127 176.300 0.043 0.000 1.211 386 M CA 0.131 55.511 55.300 0.134 0.000 0.962 386 M CB 0.595 33.323 32.600 0.213 0.000 1.343 386 M HN 0.129 nan 8.290 nan 0.000 0.511 387 G N 0.270 109.053 108.800 -0.028 0.000 2.744 387 G HA2 0.328 4.297 3.960 0.015 0.000 0.211 387 G HA3 0.328 4.297 3.960 0.015 0.000 0.211 387 G C 0.485 175.119 174.900 -0.443 0.000 1.146 387 G CA 0.168 45.039 45.100 -0.383 0.000 0.787 387 G HN 0.487 nan 8.290 nan 0.000 0.534 388 A N -0.533 122.149 122.820 -0.231 0.000 2.304 388 A HA 0.635 4.964 4.320 0.015 0.000 0.323 388 A C -0.129 177.337 177.584 -0.196 0.000 1.195 388 A CA -0.793 51.061 52.037 -0.304 0.000 0.826 388 A CB 0.146 19.055 19.000 -0.152 0.000 1.184 388 A HN 0.684 nan 8.150 nan 0.000 0.496 389 Y N 1.148 121.383 120.300 -0.108 0.000 3.305 389 Y HA -0.336 4.222 4.550 0.014 0.000 0.212 389 Y C 1.576 177.414 175.900 -0.104 0.000 1.248 389 Y CA 1.060 59.102 58.100 -0.097 0.000 1.359 389 Y CB -2.248 36.184 38.460 -0.047 0.000 1.407 389 Y HN 0.944 nan 8.280 nan 0.000 0.572 390 T N -5.088 109.406 114.554 -0.099 0.000 3.478 390 T HA 0.060 4.419 4.350 0.015 0.000 0.223 390 T C 1.649 176.288 174.700 -0.101 0.000 0.958 390 T CA 0.557 62.601 62.100 -0.093 0.000 1.324 390 T CB -0.848 67.946 68.868 -0.122 0.000 1.262 390 T HN 0.429 nan 8.240 nan 0.000 0.379 391 V N 2.452 122.239 119.914 -0.211 0.000 2.568 391 V HA -0.073 4.056 4.120 0.015 0.000 0.253 391 V C 2.600 178.625 176.094 -0.115 0.000 1.072 391 V CA 1.669 63.876 62.300 -0.156 0.000 1.084 391 V CB -1.681 29.968 31.823 -0.290 0.000 0.676 391 V HN 0.607 nan 8.190 nan 0.000 0.469 392 V N -0.980 118.848 119.914 -0.144 0.000 3.041 392 V HA 0.341 4.470 4.120 0.015 0.000 0.260 392 V C 2.070 178.115 176.094 -0.081 0.000 1.105 392 V CA 1.479 63.711 62.300 -0.113 0.000 1.125 392 V CB -1.001 30.747 31.823 -0.125 0.000 0.730 392 V HN 0.555 nan 8.190 nan 0.000 0.479 393 G N 1.209 109.970 108.800 -0.065 0.000 3.502 393 G HA2 0.251 4.220 3.960 0.015 0.000 0.267 393 G HA3 0.251 4.220 3.960 0.015 0.000 0.267 393 G C 0.567 175.467 174.900 0.001 0.000 1.090 393 G CA 0.543 45.589 45.100 -0.089 0.000 0.795 393 G HN 0.659 nan 8.290 nan 0.000 0.535 394 T N -0.675 113.900 114.554 0.036 0.000 2.897 394 T HA 0.571 4.929 4.350 0.015 0.000 0.294 394 T C 0.358 175.134 174.700 0.127 0.000 1.004 394 T CA 0.025 62.188 62.100 0.106 0.000 1.106 394 T CB 1.769 70.705 68.868 0.113 0.000 0.949 394 T HN 0.374 nan 8.240 nan 0.000 0.520 395 S N 1.004 116.824 115.700 0.201 0.000 2.634 395 S HA 0.569 5.047 4.470 0.015 0.000 0.296 395 S C 0.394 175.147 174.600 0.255 0.000 1.104 395 S CA -0.452 57.879 58.200 0.217 0.000 0.920 395 S CB 1.627 64.989 63.200 0.270 0.000 1.111 395 S HN 1.099 nan 8.310 nan 0.000 0.493 396 S N 0.787 116.617 115.700 0.216 0.000 2.552 396 S HA 0.297 4.776 4.470 0.015 0.000 0.246 396 S C -0.126 174.585 174.600 0.186 0.000 1.019 396 S CA -0.633 57.682 58.200 0.190 0.000 1.045 396 S CB -0.952 62.319 63.200 0.119 0.000 0.784 396 S HN 0.632 nan 8.310 nan 0.000 0.453 397 F N 3.295 123.280 119.950 0.058 0.000 2.629 397 F HA 0.159 4.695 4.527 0.016 0.000 0.369 397 F C 0.907 176.632 175.800 -0.124 0.000 1.125 397 F CA 0.347 58.298 58.000 -0.081 0.000 1.330 397 F CB -0.331 38.503 39.000 -0.277 0.000 1.071 397 F HN 0.356 nan 8.300 nan 0.000 0.595 398 N N 2.367 120.571 118.700 -0.827 0.000 2.900 398 N HA -0.200 4.549 4.740 0.015 0.000 0.240 398 N C 0.782 175.842 175.510 -0.749 0.000 0.953 398 N CA 1.681 54.225 53.050 -0.843 0.000 0.950 398 N CB -1.538 36.473 38.487 -0.793 0.000 1.102 398 N HN 1.343 nan 8.380 nan 0.000 0.593 399 G N -2.053 106.487 108.800 -0.433 0.000 2.159 399 G HA2 -0.335 3.633 3.960 0.015 0.000 0.256 399 G HA3 -0.335 3.633 3.960 0.015 0.000 0.256 399 G C 0.160 174.900 174.900 -0.266 0.000 0.977 399 G CA 0.208 45.117 45.100 -0.319 0.000 0.652 399 G HN 0.429 nan 8.290 nan 0.000 0.531 400 F N 1.266 121.218 119.950 0.003 0.000 2.429 400 F HA 0.454 4.990 4.527 0.015 0.000 0.348 400 F C 1.028 176.876 175.800 0.079 0.000 1.109 400 F CA -0.505 57.523 58.000 0.046 0.000 1.232 400 F CB 0.772 39.810 39.000 0.063 0.000 1.157 400 F HN -0.017 nan 8.300 nan 0.000 0.564 401 Q N 1.845 121.818 119.800 0.288 0.000 2.230 401 Q HA 0.236 4.585 4.340 0.015 0.000 0.253 401 Q C -0.164 175.963 176.000 0.211 0.000 0.919 401 Q CA -0.621 55.305 55.803 0.206 0.000 0.908 401 Q CB 1.678 30.515 28.738 0.165 0.000 1.245 401 Q HN 0.737 nan 8.270 nan 0.000 0.437 402 S N 1.702 117.517 115.700 0.191 0.000 2.579 402 S HA 0.339 4.818 4.470 0.015 0.000 0.275 402 S C -2.225 172.501 174.600 0.210 0.000 1.345 402 S CA -0.998 57.321 58.200 0.197 0.000 1.031 402 S CB -0.146 63.163 63.200 0.182 0.000 0.892 402 S HN 0.288 nan 8.310 nan 0.000 0.529 403 P HA 0.182 nan 4.420 nan 0.000 0.266 403 P C -0.255 177.246 177.300 0.335 0.000 1.195 403 P CA -0.049 63.204 63.100 0.255 0.000 0.768 403 P CB 0.156 31.919 31.700 0.106 0.000 0.838 404 T N 3.281 118.023 114.554 0.314 0.000 2.918 404 T HA 0.284 4.643 4.350 0.015 0.000 0.302 404 T C 0.601 175.456 174.700 0.257 0.000 1.045 404 T CA 0.061 62.294 62.100 0.221 0.000 1.114 404 T CB 0.038 69.003 68.868 0.162 0.000 0.965 404 T HN 0.188 nan 8.240 nan 0.000 0.540 405 I N 2.725 123.311 120.570 0.027 0.000 2.336 405 I HA 0.362 4.540 4.170 0.015 0.000 0.292 405 I C -0.730 175.024 176.117 -0.606 0.000 0.991 405 I CA -0.688 60.538 61.300 -0.124 0.000 1.227 405 I CB 0.765 38.644 38.000 -0.202 0.000 1.366 405 I HN 0.552 nan 8.210 nan 0.000 0.466 406 Y N 5.156 125.175 120.300 -0.469 0.000 2.528 406 Y HA 0.569 5.127 4.550 0.015 0.000 0.335 406 Y C -0.745 174.638 175.900 -0.861 0.000 1.093 406 Y CA -0.631 57.149 58.100 -0.533 0.000 1.134 406 Y CB 1.477 39.819 38.460 -0.198 0.000 1.253 406 Y HN 0.303 nan 8.280 nan 0.000 0.478 407 Y N 0.427 120.561 120.300 -0.277 0.000 2.462 407 Y HA 0.634 5.192 4.550 0.014 0.000 0.346 407 Y C -0.518 175.252 175.900 -0.216 0.000 0.976 407 Y CA -1.499 56.343 58.100 -0.431 0.000 1.044 407 Y CB 1.686 39.554 38.460 -0.988 0.000 1.230 407 Y HN 0.357 nan 8.280 nan 0.000 0.455 408 V N 0.748 120.680 119.914 0.030 0.000 2.680 408 V HA 0.930 5.058 4.120 0.015 0.000 0.309 408 V C -1.265 174.892 176.094 0.105 0.000 1.052 408 V CA -0.841 61.517 62.300 0.096 0.000 0.908 408 V CB 1.437 33.296 31.823 0.060 0.000 1.001 408 V HN 0.666 nan 8.190 nan 0.000 0.431 409 V N 3.407 123.413 119.914 0.154 0.000 3.049 409 V HA 1.015 5.143 4.120 0.015 0.000 0.309 409 V C -0.360 175.794 176.094 0.100 0.000 1.148 409 V CA 0.698 63.073 62.300 0.125 0.000 0.990 409 V CB 2.519 34.456 31.823 0.191 0.000 1.039 409 V HN 2.007 nan 8.190 nan 0.000 0.430 410 S N 2.484 118.221 115.700 0.061 0.000 2.615 410 S HA 0.694 5.172 4.470 0.015 0.000 0.268 410 S C 0.369 174.987 174.600 0.031 0.000 1.146 410 S CA 0.200 58.433 58.200 0.055 0.000 0.818 410 S CB 1.004 64.231 63.200 0.044 0.000 1.111 410 S HN 2.654 nan 8.310 nan 0.000 0.465 411 G N -0.030 108.790 108.800 0.034 0.000 2.148 411 G HA2 -0.173 3.796 3.960 0.015 0.000 0.254 411 G HA3 -0.173 3.796 3.960 0.015 0.000 0.254 411 G C -0.348 174.563 174.900 0.017 0.000 0.981 411 G CA 0.613 45.730 45.100 0.027 0.000 0.670 411 G HN 1.051 nan 8.290 nan 0.000 0.528 412 L N -0.231 120.995 121.223 0.005 0.000 2.388 412 L HA 0.546 4.895 4.340 0.015 0.000 0.264 412 L C -2.060 174.784 176.870 -0.044 0.000 0.998 412 L CA -2.416 52.406 54.840 -0.029 0.000 0.817 412 L CB 2.088 44.118 42.059 -0.048 0.000 1.338 412 L HN -0.128 nan 8.230 nan 0.000 0.414 413 P HA 0.079 nan 4.420 nan 0.000 0.269 413 P C -0.234 177.000 177.300 -0.110 0.000 1.215 413 P CA -0.304 62.756 63.100 -0.067 0.000 0.780 413 P CB 0.661 32.313 31.700 -0.081 0.000 0.898 414 D N 0.094 120.488 120.400 -0.010 0.000 2.123 414 D HA -0.199 4.449 4.640 0.015 0.000 0.196 414 D C 1.747 178.024 176.300 -0.038 0.000 0.992 414 D CA 1.463 55.454 54.000 -0.015 0.000 0.833 414 D CB -0.573 40.243 40.800 0.027 0.000 0.954 414 D HN 0.623 nan 8.370 nan 0.000 0.455 415 H N 0.056 119.103 119.070 -0.038 0.000 2.421 415 H HA -0.016 4.549 4.556 0.015 0.000 0.298 415 H C 2.028 177.323 175.328 -0.055 0.000 1.087 415 H CA 0.906 56.927 56.048 -0.046 0.000 1.330 415 H CB -0.708 29.032 29.762 -0.036 0.000 1.388 415 H HN 0.041 nan 8.280 nan 0.000 0.526 416 V N 1.311 120.842 119.914 -0.640 0.000 2.379 416 V HA -0.179 3.950 4.120 0.015 0.000 0.245 416 V C 3.075 179.036 176.094 -0.222 0.000 1.044 416 V CA 1.188 63.242 62.300 -0.409 0.000 1.036 416 V CB -0.440 31.138 31.823 -0.408 0.000 0.664 416 V HN 0.238 nan 8.190 nan 0.000 0.453 417 V N 0.074 119.870 119.914 -0.197 0.000 2.295 417 V HA -0.259 3.870 4.120 0.015 0.000 0.246 417 V C 2.579 178.530 176.094 -0.239 0.000 1.049 417 V CA 1.988 64.179 62.300 -0.181 0.000 1.024 417 V CB -0.822 30.915 31.823 -0.143 0.000 0.648 417 V HN 0.469 nan 8.190 nan 0.000 0.447 418 R N -0.436 119.953 120.500 -0.184 0.000 2.159 418 R HA -0.162 4.186 4.340 0.015 0.000 0.237 418 R C 2.286 178.485 176.300 -0.169 0.000 1.131 418 R CA 1.128 57.124 56.100 -0.174 0.000 0.982 418 R CB -0.228 30.012 30.300 -0.099 0.000 0.868 418 R HN 0.517 nan 8.270 nan 0.000 0.453 419 E N 0.785 120.898 120.200 -0.145 0.000 2.112 419 E HA -0.060 4.298 4.350 0.015 0.000 0.190 419 E C 2.072 178.586 176.600 -0.144 0.000 0.979 419 E CA 0.691 57.016 56.400 -0.124 0.000 0.814 419 E CB 0.075 29.719 29.700 -0.093 0.000 0.762 419 E HN 0.316 nan 8.360 nan 0.000 0.460 420 L N 0.440 121.569 121.223 -0.157 0.000 2.141 420 L HA -0.141 4.208 4.340 0.015 0.000 0.209 420 L C 2.286 179.061 176.870 -0.157 0.000 1.094 420 L CA 1.085 55.862 54.840 -0.104 0.000 0.763 420 L CB -0.237 41.808 42.059 -0.023 0.000 0.908 420 L HN -0.041 nan 8.230 nan 0.000 0.437 421 K N -0.098 120.046 120.400 -0.427 0.000 2.365 421 K HA 0.006 4.335 4.320 0.015 0.000 0.197 421 K C 1.299 177.777 176.600 -0.203 0.000 1.042 421 K CA 0.339 56.314 56.287 -0.520 0.000 0.987 421 K CB 0.089 32.168 32.500 -0.702 0.000 0.779 421 K HN 0.368 nan 8.250 nan 0.000 0.484 422 S N 0.000 115.599 115.700 -0.168 0.000 2.498 422 S HA 0.000 4.479 4.470 0.015 0.000 0.327 422 S CA 0.000 58.123 58.200 -0.129 0.000 1.107 422 S CB 0.000 63.122 63.200 -0.130 0.000 0.593 422 S HN 0.000 nan 8.310 nan 0.000 0.517