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 1zum_1_B DATA FIRST_RESID 7 DATA SEQUENCE AVPAPNQQPE VFCNQIFINN EWHDAVSRKT FPTVNPSTGE VICQVAEGDK DATA SEQUENCE EDVDKAVKAA RAAFQLGSPW RRMDASHRGR LLNRLADLIE RDRTYLAALE DATA SEQUENCE TLDNGKPYVI SYLVDLDMVL KCLRYYAGWA DKYHGKTIPI DGDFFSYTRH DATA SEQUENCE EPVGVCGQII PWNFPLLMQA WKLGPALATG NVVVMKVAEQ TPLTALYVAN DATA SEQUENCE LIKEAGFPPG VVNIVPGFGP TAGAAIASHE DVDKVAFXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXVT LELGGKSPNI IMSDADMDWA VEQAHFALFF NQGQCCCAGS DATA SEQUENCE RTFVQEDIYD EFVERSVARA KSRVVGNPFD SKTEQGPQVD ETQFKKILGY DATA SEQUENCE INTGKQEGAK LLCGGGIAAD RGYFIQPTVF GDVQDGMTIA KEEIFGPVMQ DATA SEQUENCE ILKFKTIEEV VGRANNSXXG LAAAVFTKDL DKANYLSQAL QAGTVWVNCY DATA SEQUENCE DVFGAQSPFG GXXXXXXGRE LGEYGLQAYT KVKTVTVKVP QKNS 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.565 177.584 -0.032 0.000 1.274 7 A CA 0.000 52.047 52.037 0.016 0.000 0.836 7 A CB 0.000 19.018 19.000 0.031 0.000 0.831 8 V N 3.583 123.440 119.914 -0.096 0.000 2.409 8 V HA 0.512 4.685 4.120 0.089 0.000 0.291 8 V C -2.046 173.928 176.094 -0.200 0.000 1.020 8 V CA -1.481 60.638 62.300 -0.301 0.000 0.848 8 V CB 1.434 33.117 31.823 -0.233 0.000 0.990 8 V HN 0.822 nan 8.190 nan 0.000 0.430 9 P HA 0.242 nan 4.420 nan 0.000 0.267 9 P C -0.138 177.175 177.300 0.022 0.000 1.200 9 P CA -0.006 63.049 63.100 -0.075 0.000 0.772 9 P CB 0.469 32.147 31.700 -0.037 0.000 0.855 10 A N 4.788 127.607 122.820 -0.001 0.000 2.520 10 A HA 0.312 4.685 4.320 0.089 0.000 0.245 10 A C -1.709 175.792 177.584 -0.139 0.000 1.072 10 A CA -0.666 51.344 52.037 -0.044 0.000 0.761 10 A CB -0.972 17.996 19.000 -0.053 0.000 1.004 10 A HN 0.438 nan 8.150 nan 0.000 0.499 11 P HA 0.152 nan 4.420 nan 0.000 0.279 11 P C -0.884 176.153 177.300 -0.438 0.000 1.252 11 P CA -0.723 61.991 63.100 -0.643 0.000 0.811 11 P CB 0.801 31.701 31.700 -1.332 0.000 1.035 12 N N 1.619 120.105 118.700 -0.356 0.000 2.437 12 N HA 0.031 4.824 4.740 0.089 0.000 0.243 12 N C 0.788 175.958 175.510 -0.567 0.000 1.041 12 N CA 0.088 52.955 53.050 -0.306 0.000 0.940 12 N CB 0.443 38.853 38.487 -0.128 0.000 1.133 12 N HN 0.254 nan 8.380 nan 0.000 0.506 13 Q N 1.897 121.257 119.800 -0.733 0.000 2.500 13 Q HA -0.037 4.357 4.340 0.089 0.000 0.213 13 Q C -0.198 175.398 176.000 -0.674 0.000 0.974 13 Q CA 0.899 55.971 55.803 -1.218 0.000 0.918 13 Q CB 0.249 28.449 28.738 -0.896 0.000 0.980 13 Q HN 0.648 nan 8.270 nan 0.000 0.505 14 Q N 0.846 120.432 119.800 -0.357 0.000 3.484 14 Q HA 0.221 4.615 4.340 0.089 0.000 0.255 14 Q C -2.482 173.454 176.000 -0.107 0.000 0.909 14 Q CA -1.482 54.216 55.803 -0.175 0.000 0.774 14 Q CB 1.524 30.183 28.738 -0.132 0.000 1.431 14 Q HN 0.105 nan 8.270 nan 0.000 0.423 15 P HA -0.047 nan 4.420 nan 0.000 0.269 15 P C -0.224 177.116 177.300 0.067 0.000 1.209 15 P CA 0.111 63.239 63.100 0.045 0.000 0.776 15 P CB 1.019 32.722 31.700 0.005 0.000 0.876 16 E N 1.061 121.326 120.200 0.107 0.000 2.383 16 E HA 0.180 4.584 4.350 0.089 0.000 0.264 16 E C -0.293 176.303 176.600 -0.006 0.000 1.050 16 E CA -0.423 55.922 56.400 -0.093 0.000 0.896 16 E CB 0.692 30.176 29.700 -0.361 0.000 0.982 16 E HN 0.186 nan 8.360 nan 0.000 0.424 17 V N 4.078 123.908 119.914 -0.140 0.000 2.357 17 V HA 0.142 4.316 4.120 0.089 0.000 0.284 17 V C 0.264 176.279 176.094 -0.130 0.000 1.018 17 V CA -0.257 62.039 62.300 -0.006 0.000 0.841 17 V CB 0.444 32.251 31.823 -0.027 0.000 0.991 17 V HN 0.582 nan 8.190 nan 0.000 0.437 18 F N 1.853 121.834 119.950 0.051 0.000 2.656 18 F HA 0.225 4.806 4.527 0.090 0.000 0.291 18 F C 0.993 176.674 175.800 -0.198 0.000 1.122 18 F CA 0.017 58.000 58.000 -0.027 0.000 1.427 18 F CB 0.331 39.378 39.000 0.078 0.000 1.125 18 F HN 0.380 nan 8.300 nan 0.000 0.583 19 C N 1.846 121.138 119.300 -0.013 0.000 2.397 19 C HA 0.445 4.959 4.460 0.089 0.000 0.325 19 C C 0.228 175.063 174.990 -0.259 0.000 1.201 19 C CA -0.910 57.852 59.018 -0.428 0.000 1.377 19 C CB 0.620 28.088 27.740 -0.453 0.000 2.038 19 C HN 0.525 nan 8.230 nan 0.000 0.457 20 N N 1.222 119.741 118.700 -0.302 0.000 2.361 20 N HA 0.065 4.859 4.740 0.089 0.000 0.253 20 N C -0.533 174.944 175.510 -0.054 0.000 1.413 20 N CA -0.257 52.713 53.050 -0.134 0.000 0.821 20 N CB 0.065 38.468 38.487 -0.140 0.000 1.380 20 N HN 0.803 nan 8.380 nan 0.000 0.493 21 Q N -0.037 119.793 119.800 0.051 0.000 2.814 21 Q HA 0.574 4.968 4.340 0.089 0.000 0.283 21 Q C -0.496 175.803 176.000 0.499 0.000 1.071 21 Q CA -1.009 54.955 55.803 0.268 0.000 0.849 21 Q CB 2.007 30.950 28.738 0.341 0.000 1.437 21 Q HN 0.121 nan 8.270 nan 0.000 0.492 22 I N 1.090 121.911 120.570 0.418 0.000 2.474 22 I HA 0.140 4.363 4.170 0.089 0.000 0.287 22 I C -0.715 175.613 176.117 0.352 0.000 1.048 22 I CA -0.008 61.486 61.300 0.325 0.000 1.383 22 I CB 0.411 38.513 38.000 0.171 0.000 1.412 22 I HN 0.375 nan 8.210 nan 0.000 0.531 23 F N 7.968 127.902 119.950 -0.027 0.000 2.347 23 F HA 0.636 5.216 4.527 0.089 0.000 0.366 23 F C -0.674 174.960 175.800 -0.277 0.000 1.107 23 F CA -0.415 57.364 58.000 -0.368 0.000 1.058 23 F CB 0.431 39.074 39.000 -0.596 0.000 1.236 23 F HN 0.168 nan 8.300 nan 0.000 0.456 24 I N 5.561 125.764 120.570 -0.611 0.000 2.569 24 I HA 0.234 4.458 4.170 0.089 0.000 0.290 24 I C -0.424 175.367 176.117 -0.542 0.000 1.088 24 I CA -1.040 59.933 61.300 -0.545 0.000 1.047 24 I CB 1.839 39.489 38.000 -0.584 0.000 1.237 24 I HN 0.500 nan 8.210 nan 0.000 0.421 25 N N 4.817 123.242 118.700 -0.458 0.000 2.725 25 N HA -0.246 4.548 4.740 0.089 0.000 0.251 25 N C 0.010 175.253 175.510 -0.445 0.000 1.031 25 N CA 1.251 54.100 53.050 -0.335 0.000 0.720 25 N CB -1.066 37.317 38.487 -0.173 0.000 0.930 25 N HN 0.934 nan 8.380 nan 0.000 0.543 26 N N -1.567 116.642 118.700 -0.819 0.000 2.708 26 N HA -0.248 4.546 4.740 0.089 0.000 0.251 26 N C -0.787 174.303 175.510 -0.700 0.000 1.123 26 N CA 1.258 53.833 53.050 -0.793 0.000 0.739 26 N CB -0.364 37.982 38.487 -0.235 0.000 1.113 26 N HN 0.626 nan 8.380 nan 0.000 0.561 27 E N -0.993 118.724 120.200 -0.806 0.000 2.343 27 E HA 0.380 4.783 4.350 0.089 0.000 0.270 27 E C -1.050 175.281 176.600 -0.448 0.000 0.895 27 E CA -0.715 55.408 56.400 -0.461 0.000 0.767 27 E CB 1.188 30.750 29.700 -0.229 0.000 1.248 27 E HN 0.128 nan 8.360 nan 0.000 0.440 28 W N 1.851 123.160 121.300 0.016 0.000 2.338 28 W HA 0.305 5.018 4.660 0.090 0.000 0.307 28 W C 0.272 176.786 176.519 -0.008 0.000 1.167 28 W CA -0.276 57.138 57.345 0.115 0.000 1.208 28 W CB 0.794 30.319 29.460 0.108 0.000 1.228 28 W HN 0.273 nan 8.180 nan 0.000 0.499 29 H N 1.961 121.171 119.070 0.234 0.000 2.690 29 H HA 0.220 4.830 4.556 0.090 0.000 0.368 29 H C -0.639 174.773 175.328 0.140 0.000 1.150 29 H CA -1.040 55.087 56.048 0.130 0.000 1.174 29 H CB 2.044 31.835 29.762 0.050 0.000 1.684 29 H HN 0.236 nan 8.280 nan 0.000 0.538 30 D N 0.702 121.224 120.400 0.203 0.000 2.354 30 D HA 0.289 4.983 4.640 0.089 0.000 0.247 30 D C 0.359 176.737 176.300 0.131 0.000 1.138 30 D CA -0.428 53.653 54.000 0.136 0.000 0.958 30 D CB 1.225 42.076 40.800 0.084 0.000 1.144 30 D HN 0.605 nan 8.370 nan 0.000 0.458 31 A N 0.541 123.418 122.820 0.094 0.000 2.448 31 A HA 0.101 4.475 4.320 0.089 0.000 0.239 31 A C 1.493 179.116 177.584 0.065 0.000 1.080 31 A CA -0.398 51.682 52.037 0.073 0.000 0.779 31 A CB 0.293 19.326 19.000 0.055 0.000 1.026 31 A HN 0.402 nan 8.150 nan 0.000 0.499 32 V N 1.798 121.744 119.914 0.053 0.000 2.515 32 V HA -0.203 3.971 4.120 0.089 0.000 0.250 32 V C 2.698 178.816 176.094 0.041 0.000 1.058 32 V CA 2.608 64.937 62.300 0.048 0.000 1.064 32 V CB -0.744 31.102 31.823 0.038 0.000 0.675 32 V HN 1.116 nan 8.190 nan 0.000 0.461 33 S N -0.918 114.806 115.700 0.039 0.000 2.489 33 S HA -0.123 4.401 4.470 0.089 0.000 0.228 33 S C 1.326 175.949 174.600 0.039 0.000 0.995 33 S CA 0.307 58.529 58.200 0.037 0.000 0.934 33 S CB -0.066 63.156 63.200 0.037 0.000 0.771 33 S HN 0.506 nan 8.310 nan 0.000 0.522 34 R N -0.092 120.434 120.500 0.042 0.000 3.954 34 R HA -0.092 4.301 4.340 0.089 0.000 0.422 34 R C -0.546 175.778 176.300 0.040 0.000 1.091 34 R CA 1.137 57.262 56.100 0.041 0.000 1.168 34 R CB -2.416 27.905 30.300 0.034 0.000 1.752 34 R HN 0.589 nan 8.270 nan 0.000 0.547 35 K N 1.287 121.715 120.400 0.046 0.000 2.219 35 K HA 0.289 4.662 4.320 0.089 0.000 0.258 35 K C 0.847 177.482 176.600 0.059 0.000 1.008 35 K CA 0.805 57.126 56.287 0.057 0.000 0.928 35 K CB 0.625 33.166 32.500 0.069 0.000 0.983 35 K HN 0.291 nan 8.250 nan 0.000 0.484 36 T N -1.184 113.412 114.554 0.070 0.000 2.883 36 T HA 0.636 5.040 4.350 0.089 0.000 0.301 36 T C -0.873 173.907 174.700 0.133 0.000 1.158 36 T CA -1.048 61.075 62.100 0.038 0.000 1.007 36 T CB 0.746 69.592 68.868 -0.037 0.000 1.186 36 T HN 0.478 nan 8.240 nan 0.000 0.499 37 F N -0.340 119.624 119.950 0.023 0.000 2.577 37 F HA 0.896 5.477 4.527 0.089 0.000 0.318 37 F C -3.079 172.769 175.800 0.081 0.000 1.065 37 F CA -2.993 55.065 58.000 0.098 0.000 0.929 37 F CB 1.564 40.676 39.000 0.186 0.000 1.237 37 F HN 0.415 nan 8.300 nan 0.000 0.468 38 P HA 0.186 nan 4.420 nan 0.000 0.284 38 P C -0.965 176.433 177.300 0.163 0.000 1.253 38 P CA -0.177 62.962 63.100 0.066 0.000 0.800 38 P CB 1.946 33.701 31.700 0.091 0.000 0.961 39 T N 1.794 116.370 114.554 0.036 0.000 2.797 39 T HA 0.399 4.803 4.350 0.089 0.000 0.279 39 T C -0.517 174.213 174.700 0.050 0.000 0.991 39 T CA -0.507 61.654 62.100 0.103 0.000 0.979 39 T CB 0.352 69.261 68.868 0.069 0.000 0.943 39 T HN 0.069 nan 8.240 nan 0.000 0.444 40 V N 5.520 125.468 119.914 0.057 0.000 2.612 40 V HA 0.462 4.635 4.120 0.089 0.000 0.301 40 V C 0.450 176.541 176.094 -0.004 0.000 1.046 40 V CA -1.112 61.204 62.300 0.026 0.000 0.946 40 V CB 1.762 33.614 31.823 0.050 0.000 1.003 40 V HN 0.875 nan 8.190 nan 0.000 0.459 41 N N 5.641 124.320 118.700 -0.034 0.000 2.406 41 N HA 0.237 5.030 4.740 0.089 0.000 0.251 41 N C -1.408 174.018 175.510 -0.139 0.000 1.069 41 N CA -2.064 50.948 53.050 -0.062 0.000 0.947 41 N CB 1.694 40.156 38.487 -0.043 0.000 1.111 41 N HN 0.317 nan 8.380 nan 0.000 0.497 42 P HA -0.056 nan 4.420 nan 0.000 0.225 42 P C 0.600 177.562 177.300 -0.562 0.000 1.148 42 P CA 0.801 63.733 63.100 -0.281 0.000 0.779 42 P CB 0.423 32.035 31.700 -0.147 0.000 0.780 43 S N -0.691 114.788 115.700 -0.369 0.000 2.461 43 S HA -0.024 4.500 4.470 0.089 0.000 0.228 43 S C 1.751 176.265 174.600 -0.143 0.000 1.005 43 S CA 1.667 59.700 58.200 -0.278 0.000 0.942 43 S CB -0.524 62.668 63.200 -0.014 0.000 0.776 43 S HN 0.451 nan 8.310 nan 0.000 0.514 44 T N -3.510 110.920 114.554 -0.207 0.000 2.954 44 T HA 0.465 4.868 4.350 0.089 0.000 0.252 44 T C 1.489 176.044 174.700 -0.240 0.000 0.983 44 T CA 0.735 62.743 62.100 -0.154 0.000 0.941 44 T CB 0.369 69.192 68.868 -0.074 0.000 1.141 44 T HN 0.452 nan 8.240 nan 0.000 0.500 45 G N 1.598 110.193 108.800 -0.341 0.000 2.179 45 G HA2 -0.206 3.808 3.960 0.089 0.000 0.260 45 G HA3 -0.206 3.808 3.960 0.089 0.000 0.260 45 G C -0.155 174.682 174.900 -0.105 0.000 0.977 45 G CA 0.191 45.117 45.100 -0.291 0.000 0.641 45 G HN 0.612 nan 8.290 nan 0.000 0.533 46 E N -0.099 120.048 120.200 -0.089 0.000 2.283 46 E HA 0.525 4.929 4.350 0.089 0.000 0.267 46 E C 0.628 177.211 176.600 -0.027 0.000 1.045 46 E CA -0.739 55.634 56.400 -0.045 0.000 0.884 46 E CB 1.890 31.564 29.700 -0.042 0.000 1.106 46 E HN 0.125 nan 8.360 nan 0.000 0.408 47 V N 3.071 122.977 119.914 -0.014 0.000 2.637 47 V HA 0.004 4.178 4.120 0.089 0.000 0.296 47 V C 1.620 177.702 176.094 -0.020 0.000 1.046 47 V CA 0.400 62.696 62.300 -0.008 0.000 1.066 47 V CB 0.414 32.236 31.823 -0.003 0.000 0.968 47 V HN 0.613 nan 8.190 nan 0.000 0.483 48 I N 3.426 123.984 120.570 -0.020 0.000 2.429 48 I HA 0.085 4.309 4.170 0.089 0.000 0.247 48 I C 0.885 176.976 176.117 -0.043 0.000 1.099 48 I CA 1.186 62.470 61.300 -0.027 0.000 1.422 48 I CB 0.408 38.397 38.000 -0.019 0.000 1.112 48 I HN 0.883 nan 8.210 nan 0.000 0.430 49 C N -2.219 117.048 119.300 -0.055 0.000 3.216 49 C HA 0.450 4.964 4.460 0.089 0.000 0.346 49 C C -1.206 173.715 174.990 -0.115 0.000 1.384 49 C CA -1.180 57.791 59.018 -0.079 0.000 1.208 49 C CB 1.136 28.824 27.740 -0.087 0.000 1.483 49 C HN 0.092 nan 8.230 nan 0.000 0.453 50 Q N 0.514 120.236 119.800 -0.131 0.000 2.230 50 Q HA 0.808 5.202 4.340 0.089 0.000 0.248 50 Q C -0.550 175.280 176.000 -0.283 0.000 0.915 50 Q CA -0.376 55.317 55.803 -0.184 0.000 0.900 50 Q CB 1.713 30.382 28.738 -0.114 0.000 1.229 50 Q HN 0.787 nan 8.270 nan 0.000 0.439 51 V N 0.950 120.560 119.914 -0.507 0.000 2.789 51 V HA 0.619 4.793 4.120 0.089 0.000 0.311 51 V C -0.564 175.272 176.094 -0.429 0.000 1.073 51 V CA -1.396 60.568 62.300 -0.560 0.000 0.921 51 V CB 1.945 33.204 31.823 -0.940 0.000 1.009 51 V HN 0.884 nan 8.190 nan 0.000 0.426 52 A N 2.634 125.369 122.820 -0.141 0.000 2.566 52 A HA 0.172 4.546 4.320 0.089 0.000 0.245 52 A C 0.410 178.061 177.584 0.112 0.000 1.056 52 A CA 0.320 52.361 52.037 0.007 0.000 0.757 52 A CB -0.113 18.936 19.000 0.082 0.000 0.979 52 A HN 0.888 nan 8.150 nan 0.000 0.508 53 E N 3.055 123.334 120.200 0.131 0.000 1.936 53 E HA 0.342 4.746 4.350 0.089 0.000 0.267 53 E C 0.650 177.243 176.600 -0.011 0.000 1.076 53 E CA -0.267 56.192 56.400 0.099 0.000 0.870 53 E CB 0.188 29.889 29.700 0.001 0.000 1.093 53 E HN 0.801 nan 8.360 nan 0.000 0.411 54 G N 3.385 112.186 108.800 0.003 0.000 2.483 54 G HA2 0.061 4.075 3.960 0.089 0.000 0.248 54 G HA3 0.061 4.075 3.960 0.089 0.000 0.248 54 G C -0.302 174.572 174.900 -0.043 0.000 1.248 54 G CA -0.233 44.867 45.100 -0.001 0.000 0.838 54 G HN 0.557 nan 8.290 nan 0.000 0.566 55 D N -0.507 119.887 120.400 -0.011 0.000 2.837 55 D HA 0.209 4.903 4.640 0.089 0.000 0.294 55 D C 1.291 177.601 176.300 0.017 0.000 1.158 55 D CA -0.823 53.176 54.000 -0.001 0.000 1.073 55 D CB 1.435 42.240 40.800 0.008 0.000 1.419 55 D HN 0.219 nan 8.370 nan 0.000 0.584 56 K N 0.383 120.798 120.400 0.025 0.000 2.059 56 K HA -0.200 4.173 4.320 0.089 0.000 0.212 56 K C 1.416 178.040 176.600 0.040 0.000 1.050 56 K CA 1.656 57.964 56.287 0.036 0.000 0.927 56 K CB -0.059 32.458 32.500 0.028 0.000 0.714 56 K HN 0.396 nan 8.250 nan 0.000 0.447 57 E N 0.168 120.386 120.200 0.029 0.000 2.150 57 E HA -0.157 4.247 4.350 0.089 0.000 0.193 57 E C 1.725 178.336 176.600 0.018 0.000 0.985 57 E CA 1.086 57.502 56.400 0.027 0.000 0.814 57 E CB -0.001 29.713 29.700 0.023 0.000 0.752 57 E HN 0.416 nan 8.360 nan 0.000 0.466 58 D N 0.477 120.884 120.400 0.012 0.000 2.149 58 D HA -0.095 4.598 4.640 0.089 0.000 0.201 58 D C 2.125 178.412 176.300 -0.022 0.000 0.972 58 D CA 0.711 54.706 54.000 -0.009 0.000 0.835 58 D CB 0.064 40.867 40.800 0.004 0.000 0.966 58 D HN 0.034 nan 8.370 nan 0.000 0.476 59 V N 1.666 121.583 119.914 0.005 0.000 2.343 59 V HA -0.195 3.979 4.120 0.089 0.000 0.247 59 V C 2.208 178.299 176.094 -0.006 0.000 1.051 59 V CA 1.535 63.836 62.300 0.003 0.000 1.036 59 V CB -0.306 31.544 31.823 0.044 0.000 0.654 59 V HN 0.103 nan 8.190 nan 0.000 0.451 60 D N 0.004 120.439 120.400 0.058 0.000 2.123 60 D HA -0.183 4.510 4.640 0.089 0.000 0.196 60 D C 2.255 178.560 176.300 0.009 0.000 0.992 60 D CA 1.363 55.424 54.000 0.102 0.000 0.833 60 D CB 0.035 40.909 40.800 0.123 0.000 0.954 60 D HN 0.444 nan 8.370 nan 0.000 0.455 61 K N 0.449 120.833 120.400 -0.028 0.000 2.057 61 K HA -0.079 4.295 4.320 0.089 0.000 0.207 61 K C 2.171 178.700 176.600 -0.117 0.000 1.049 61 K CA 1.074 57.317 56.287 -0.073 0.000 0.931 61 K CB -0.048 32.385 32.500 -0.111 0.000 0.714 61 K HN 0.012 nan 8.250 nan 0.000 0.440 62 A N 1.030 123.774 122.820 -0.127 0.000 1.877 62 A HA -0.120 4.253 4.320 0.089 0.000 0.216 62 A C 2.382 179.880 177.584 -0.143 0.000 1.186 62 A CA 1.415 53.367 52.037 -0.141 0.000 0.620 62 A CB -0.694 18.238 19.000 -0.113 0.000 0.822 62 A HN 0.067 nan 8.150 nan 0.000 0.443 63 V N 0.335 120.140 119.914 -0.180 0.000 2.343 63 V HA -0.285 3.889 4.120 0.089 0.000 0.247 63 V C 2.433 178.434 176.094 -0.155 0.000 1.051 63 V CA 2.354 64.499 62.300 -0.258 0.000 1.036 63 V CB -0.709 30.740 31.823 -0.623 0.000 0.654 63 V HN 0.539 nan 8.190 nan 0.000 0.451 64 K N 0.305 120.647 120.400 -0.098 0.000 2.057 64 K HA -0.078 4.295 4.320 0.089 0.000 0.206 64 K C 2.338 178.915 176.600 -0.038 0.000 1.050 64 K CA 1.395 57.658 56.287 -0.039 0.000 0.935 64 K CB -0.404 32.088 32.500 -0.013 0.000 0.715 64 K HN 0.468 nan 8.250 nan 0.000 0.439 65 A N 1.672 124.451 122.820 -0.069 0.000 1.933 65 A HA -0.116 4.257 4.320 0.089 0.000 0.218 65 A C 2.377 179.930 177.584 -0.051 0.000 1.175 65 A CA 1.827 53.821 52.037 -0.072 0.000 0.628 65 A CB -0.601 18.324 19.000 -0.125 0.000 0.814 65 A HN 0.331 nan 8.150 nan 0.000 0.444 66 A N -0.143 122.640 122.820 -0.062 0.000 1.855 66 A HA -0.131 4.243 4.320 0.089 0.000 0.215 66 A C 2.176 179.786 177.584 0.043 0.000 1.191 66 A CA 2.092 54.106 52.037 -0.037 0.000 0.613 66 A CB -0.484 18.468 19.000 -0.080 0.000 0.829 66 A HN 0.442 nan 8.150 nan 0.000 0.442 67 R N 0.336 120.852 120.500 0.028 0.000 2.103 67 R HA -0.104 4.289 4.340 0.089 0.000 0.242 67 R C 2.116 178.502 176.300 0.142 0.000 1.142 67 R CA 2.141 58.298 56.100 0.094 0.000 0.960 67 R CB -0.990 29.341 30.300 0.052 0.000 0.858 67 R HN 0.418 nan 8.270 nan 0.000 0.439 68 A N 0.070 122.939 122.820 0.083 0.000 1.877 68 A HA -0.012 4.362 4.320 0.089 0.000 0.216 68 A C 2.370 180.016 177.584 0.103 0.000 1.186 68 A CA 1.796 53.878 52.037 0.076 0.000 0.620 68 A CB -1.098 17.924 19.000 0.036 0.000 0.822 68 A HN 0.482 nan 8.150 nan 0.000 0.443 69 A N -1.949 120.936 122.820 0.107 0.000 2.019 69 A HA -0.031 4.343 4.320 0.089 0.000 0.219 69 A C 1.835 179.576 177.584 0.260 0.000 1.164 69 A CA 1.447 53.567 52.037 0.138 0.000 0.644 69 A CB -0.579 18.460 19.000 0.066 0.000 0.805 69 A HN 0.611 nan 8.150 nan 0.000 0.449 70 F N 0.417 120.440 119.950 0.122 0.000 2.797 70 F HA 0.156 4.736 4.527 0.087 0.000 0.302 70 F C 0.722 176.593 175.800 0.118 0.000 1.130 70 F CA -0.125 57.972 58.000 0.163 0.000 1.387 70 F CB 0.129 39.209 39.000 0.133 0.000 1.107 70 F HN 0.120 nan 8.300 nan 0.000 0.577 71 Q N 1.886 121.735 119.800 0.082 0.000 2.330 71 Q HA 0.083 4.477 4.340 0.089 0.000 0.279 71 Q C 0.089 176.041 176.000 -0.079 0.000 1.024 71 Q CA 0.109 55.919 55.803 0.011 0.000 0.900 71 Q CB 0.733 29.499 28.738 0.046 0.000 1.221 71 Q HN 0.300 nan 8.270 nan 0.000 0.396 72 L N 1.163 122.330 121.223 -0.094 0.000 2.578 72 L HA -0.016 4.378 4.340 0.089 0.000 0.279 72 L C 1.435 178.273 176.870 -0.053 0.000 1.227 72 L CA 1.131 55.912 54.840 -0.099 0.000 0.900 72 L CB -0.193 41.828 42.059 -0.063 0.000 1.144 72 L HN 1.036 nan 8.230 nan 0.000 0.496 73 G N 1.586 110.353 108.800 -0.055 0.000 2.217 73 G HA2 -0.294 3.720 3.960 0.089 0.000 0.246 73 G HA3 -0.294 3.720 3.960 0.089 0.000 0.246 73 G C 0.357 175.251 174.900 -0.010 0.000 0.990 73 G CA 0.218 45.302 45.100 -0.027 0.000 0.627 73 G HN 0.805 nan 8.290 nan 0.000 0.522 74 S N 0.674 116.371 115.700 -0.004 0.000 2.600 74 S HA 0.553 5.077 4.470 0.089 0.000 0.265 74 S C -0.618 174.018 174.600 0.059 0.000 1.325 74 S CA -0.184 58.040 58.200 0.039 0.000 1.002 74 S CB 1.841 65.084 63.200 0.072 0.000 0.921 74 S HN 0.019 nan 8.310 nan 0.000 0.554 75 P HA -0.080 nan 4.420 nan 0.000 0.216 75 P C 1.246 178.659 177.300 0.189 0.000 1.150 75 P CA 1.077 64.244 63.100 0.112 0.000 0.837 75 P CB -0.096 31.677 31.700 0.122 0.000 0.786 76 W N 0.245 121.565 121.300 0.033 0.000 2.436 76 W HA -0.109 4.606 4.660 0.091 0.000 0.284 76 W C 1.575 178.110 176.519 0.026 0.000 1.225 76 W CA 0.592 57.975 57.345 0.063 0.000 1.271 76 W CB -0.047 29.478 29.460 0.108 0.000 1.114 76 W HN -0.155 nan 8.180 nan 0.000 0.559 77 R N 0.334 120.823 120.500 -0.017 0.000 2.093 77 R HA -0.023 4.371 4.340 0.089 0.000 0.224 77 R C 2.081 178.285 176.300 -0.160 0.000 1.101 77 R CA 0.911 56.899 56.100 -0.187 0.000 0.979 77 R CB -0.706 29.471 30.300 -0.203 0.000 0.877 77 R HN 0.286 nan 8.270 nan 0.000 0.441 78 R N -0.119 120.327 120.500 -0.090 0.000 2.200 78 R HA 0.153 4.546 4.340 0.089 0.000 0.208 78 R C 1.152 177.404 176.300 -0.081 0.000 1.033 78 R CA -0.160 55.895 56.100 -0.074 0.000 1.000 78 R CB -0.064 30.210 30.300 -0.042 0.000 0.906 78 R HN 0.143 nan 8.270 nan 0.000 0.462 79 M N 2.376 121.921 119.600 -0.091 0.000 2.248 79 M HA -0.061 4.473 4.480 0.089 0.000 0.343 79 M C -0.705 175.537 176.300 -0.097 0.000 1.243 79 M CA 0.521 55.772 55.300 -0.082 0.000 1.025 79 M CB 0.490 33.060 32.600 -0.050 0.000 1.759 79 M HN -0.070 nan 8.290 nan 0.000 0.452 80 D N 3.975 124.347 120.400 -0.046 0.000 2.443 80 D HA 0.090 4.784 4.640 0.089 0.000 0.239 80 D C 0.858 177.144 176.300 -0.022 0.000 1.136 80 D CA 0.523 54.509 54.000 -0.025 0.000 0.879 80 D CB 1.069 41.871 40.800 0.004 0.000 1.195 80 D HN 0.773 nan 8.370 nan 0.000 0.443 81 A N 2.357 125.159 122.820 -0.030 0.000 1.917 81 A HA -0.237 4.137 4.320 0.089 0.000 0.219 81 A C 2.122 179.707 177.584 0.002 0.000 1.182 81 A CA 2.325 54.346 52.037 -0.027 0.000 0.633 81 A CB -0.661 18.347 19.000 0.013 0.000 0.819 81 A HN 0.608 nan 8.150 nan 0.000 0.448 82 S N -1.114 114.600 115.700 0.023 0.000 2.400 82 S HA -0.263 4.261 4.470 0.089 0.000 0.232 82 S C 1.824 176.440 174.600 0.028 0.000 1.025 82 S CA 1.650 59.865 58.200 0.027 0.000 0.993 82 S CB -0.711 62.508 63.200 0.032 0.000 0.808 82 S HN 0.754 nan 8.310 nan 0.000 0.478 83 H N 1.739 120.787 119.070 -0.038 0.000 2.428 83 H HA 0.218 4.827 4.556 0.089 0.000 0.296 83 H C 2.281 177.588 175.328 -0.035 0.000 1.062 83 H CA 1.315 57.340 56.048 -0.039 0.000 1.350 83 H CB -0.041 29.693 29.762 -0.046 0.000 1.403 83 H HN 0.344 nan 8.280 nan 0.000 0.533 84 R N -0.748 119.715 120.500 -0.061 0.000 2.096 84 R HA -0.061 4.332 4.340 0.089 0.000 0.235 84 R C 2.486 178.795 176.300 0.015 0.000 1.127 84 R CA 1.028 57.116 56.100 -0.020 0.000 0.968 84 R CB -0.439 29.817 30.300 -0.074 0.000 0.861 84 R HN 0.397 nan 8.270 nan 0.000 0.440 85 G N 1.230 110.024 108.800 -0.010 0.000 2.402 85 G HA2 -0.225 3.789 3.960 0.089 0.000 0.216 85 G HA3 -0.225 3.789 3.960 0.089 0.000 0.216 85 G C 1.465 176.336 174.900 -0.049 0.000 1.162 85 G CA 0.149 45.253 45.100 0.007 0.000 0.777 85 G HN 0.113 nan 8.290 nan 0.000 0.539 86 R N 0.202 120.611 120.500 -0.152 0.000 2.096 86 R HA 0.084 4.477 4.340 0.089 0.000 0.235 86 R C 2.611 178.773 176.300 -0.230 0.000 1.127 86 R CA 0.536 56.518 56.100 -0.197 0.000 0.968 86 R CB -1.006 29.118 30.300 -0.293 0.000 0.861 86 R HN 0.400 nan 8.270 nan 0.000 0.440 87 L N 0.353 121.362 121.223 -0.356 0.000 2.056 87 L HA -0.136 4.257 4.340 0.089 0.000 0.207 87 L C 2.489 179.309 176.870 -0.083 0.000 1.078 87 L CA 1.025 55.598 54.840 -0.445 0.000 0.749 87 L CB -0.493 40.983 42.059 -0.971 0.000 0.901 87 L HN 0.112 nan 8.230 nan 0.000 0.433 88 L N -0.313 120.986 121.223 0.126 0.000 2.046 88 L HA -0.225 4.169 4.340 0.089 0.000 0.208 88 L C 2.403 179.370 176.870 0.161 0.000 1.077 88 L CA 1.087 56.092 54.840 0.276 0.000 0.747 88 L CB -0.578 41.633 42.059 0.253 0.000 0.896 88 L HN 0.352 nan 8.230 nan 0.000 0.432 89 N N -0.134 118.613 118.700 0.079 0.000 2.166 89 N HA -0.196 4.597 4.740 0.089 0.000 0.186 89 N C 1.958 177.499 175.510 0.053 0.000 1.019 89 N CA 0.978 54.062 53.050 0.056 0.000 0.856 89 N CB -0.188 38.311 38.487 0.020 0.000 0.993 89 N HN 0.157 nan 8.380 nan 0.000 0.426 90 R N 1.172 121.691 120.500 0.032 0.000 2.075 90 R HA 0.017 4.410 4.340 0.089 0.000 0.232 90 R C 2.046 178.397 176.300 0.085 0.000 1.126 90 R CA 0.737 56.858 56.100 0.036 0.000 0.963 90 R CB -0.966 29.329 30.300 -0.008 0.000 0.858 90 R HN 0.184 nan 8.270 nan 0.000 0.435 91 L N 0.285 121.597 121.223 0.149 0.000 2.046 91 L HA 0.013 4.407 4.340 0.089 0.000 0.208 91 L C 2.062 179.004 176.870 0.120 0.000 1.077 91 L CA 2.231 57.175 54.840 0.173 0.000 0.747 91 L CB -0.915 41.304 42.059 0.266 0.000 0.896 91 L HN 0.254 nan 8.230 nan 0.000 0.432 92 A N -0.772 122.116 122.820 0.114 0.000 1.902 92 A HA -0.215 4.159 4.320 0.089 0.000 0.217 92 A C 1.986 179.616 177.584 0.077 0.000 1.181 92 A CA 1.830 53.923 52.037 0.094 0.000 0.623 92 A CB -0.856 18.200 19.000 0.094 0.000 0.818 92 A HN 0.529 nan 8.150 nan 0.000 0.443 93 D N 0.117 120.560 120.400 0.071 0.000 2.149 93 D HA -0.122 4.571 4.640 0.089 0.000 0.198 93 D C 1.912 178.252 176.300 0.067 0.000 0.990 93 D CA 1.037 55.073 54.000 0.060 0.000 0.839 93 D CB -0.321 40.509 40.800 0.050 0.000 0.948 93 D HN 0.475 nan 8.370 nan 0.000 0.460 94 L N 0.204 121.471 121.223 0.074 0.000 2.056 94 L HA -0.070 4.324 4.340 0.089 0.000 0.207 94 L C 2.491 179.425 176.870 0.107 0.000 1.078 94 L CA 0.588 55.477 54.840 0.081 0.000 0.749 94 L CB -0.243 41.859 42.059 0.072 0.000 0.901 94 L HN 0.009 nan 8.230 nan 0.000 0.433 95 I N -0.123 120.511 120.570 0.106 0.000 2.226 95 I HA -0.289 3.934 4.170 0.089 0.000 0.245 95 I C 2.593 178.767 176.117 0.095 0.000 1.100 95 I CA 1.329 62.701 61.300 0.120 0.000 1.374 95 I CB -0.191 37.867 38.000 0.097 0.000 1.057 95 I HN 0.325 nan 8.210 nan 0.000 0.413 96 E N 1.154 121.396 120.200 0.070 0.000 2.110 96 E HA -0.267 4.137 4.350 0.089 0.000 0.193 96 E C 2.384 179.028 176.600 0.073 0.000 0.988 96 E CA 0.922 57.352 56.400 0.050 0.000 0.804 96 E CB -0.005 29.720 29.700 0.042 0.000 0.745 96 E HN 0.256 nan 8.360 nan 0.000 0.458 97 R N 0.355 120.905 120.500 0.084 0.000 2.091 97 R HA -0.142 4.252 4.340 0.089 0.000 0.238 97 R C 0.368 176.736 176.300 0.114 0.000 1.136 97 R CA 1.819 57.973 56.100 0.090 0.000 0.959 97 R CB 0.032 30.379 30.300 0.078 0.000 0.856 97 R HN 0.117 nan 8.270 nan 0.000 0.437 98 D N -0.282 120.203 120.400 0.141 0.000 2.491 98 D HA 0.032 4.726 4.640 0.089 0.000 0.228 98 D C 1.051 177.466 176.300 0.191 0.000 1.183 98 D CA -0.045 54.064 54.000 0.182 0.000 0.827 98 D CB 0.243 41.193 40.800 0.251 0.000 0.989 98 D HN 0.235 nan 8.370 nan 0.000 0.494 99 R N 0.361 120.948 120.500 0.144 0.000 2.080 99 R HA -0.141 4.253 4.340 0.089 0.000 0.236 99 R C 1.449 177.874 176.300 0.209 0.000 1.137 99 R CA 1.722 57.876 56.100 0.090 0.000 0.943 99 R CB -0.096 30.190 30.300 -0.023 0.000 0.846 99 R HN 0.004 nan 8.270 nan 0.000 0.431 100 T N 0.130 114.899 114.554 0.359 0.000 2.684 100 T HA -0.222 4.182 4.350 0.089 0.000 0.267 100 T C 1.421 176.340 174.700 0.365 0.000 1.036 100 T CA 1.671 64.058 62.100 0.478 0.000 1.148 100 T CB -0.576 68.516 68.868 0.374 0.000 0.863 100 T HN 0.417 nan 8.240 nan 0.000 0.436 101 Y N 1.771 122.158 120.300 0.145 0.000 2.114 101 Y HA -0.071 4.532 4.550 0.089 0.000 0.284 101 Y C 2.053 177.977 175.900 0.041 0.000 1.143 101 Y CA 1.090 59.221 58.100 0.052 0.000 1.135 101 Y CB -0.659 37.760 38.460 -0.068 0.000 0.980 101 Y HN 0.104 nan 8.280 nan 0.000 0.499 102 L N -0.109 121.034 121.223 -0.133 0.000 2.083 102 L HA -0.219 4.174 4.340 0.089 0.000 0.209 102 L C 2.760 179.584 176.870 -0.076 0.000 1.083 102 L CA 1.182 55.899 54.840 -0.205 0.000 0.752 102 L CB -0.870 41.189 42.059 0.000 0.000 0.899 102 L HN 0.401 nan 8.230 nan 0.000 0.433 103 A N -0.294 122.577 122.820 0.085 0.000 1.972 103 A HA -0.135 4.239 4.320 0.089 0.000 0.219 103 A C 2.477 180.252 177.584 0.318 0.000 1.169 103 A CA 1.613 53.748 52.037 0.162 0.000 0.635 103 A CB -0.545 18.564 19.000 0.181 0.000 0.810 103 A HN 0.415 nan 8.150 nan 0.000 0.446 104 A N -0.623 122.416 122.820 0.365 0.000 1.897 104 A HA 0.068 4.442 4.320 0.089 0.000 0.215 104 A C 2.077 179.763 177.584 0.170 0.000 1.181 104 A CA 1.527 53.793 52.037 0.382 0.000 0.620 104 A CB -0.555 18.527 19.000 0.137 0.000 0.821 104 A HN 0.593 nan 8.150 nan 0.000 0.443 105 L N 0.035 121.182 121.223 -0.127 0.000 2.083 105 L HA -0.120 4.274 4.340 0.089 0.000 0.209 105 L C 2.219 179.060 176.870 -0.049 0.000 1.083 105 L CA 2.638 57.379 54.840 -0.165 0.000 0.752 105 L CB -0.605 41.207 42.059 -0.411 0.000 0.899 105 L HN 0.520 nan 8.230 nan 0.000 0.433 106 E N -1.135 119.043 120.200 -0.036 0.000 2.077 106 E HA -0.199 4.205 4.350 0.089 0.000 0.193 106 E C 2.011 178.590 176.600 -0.035 0.000 0.989 106 E CA 2.015 58.402 56.400 -0.022 0.000 0.800 106 E CB -0.285 29.408 29.700 -0.012 0.000 0.746 106 E HN 0.481 nan 8.360 nan 0.000 0.452 107 T N 0.624 115.162 114.554 -0.026 0.000 2.821 107 T HA -0.121 4.283 4.350 0.089 0.000 0.267 107 T C 1.685 176.279 174.700 -0.177 0.000 1.046 107 T CA 1.088 63.086 62.100 -0.170 0.000 1.139 107 T CB -0.306 68.350 68.868 -0.354 0.000 0.871 107 T HN 0.114 nan 8.240 nan 0.000 0.454 108 L N 1.242 122.471 121.223 0.010 0.000 2.046 108 L HA -0.066 4.327 4.340 0.089 0.000 0.208 108 L C 2.004 178.874 176.870 -0.000 0.000 1.077 108 L CA 1.874 56.766 54.840 0.087 0.000 0.747 108 L CB -0.394 41.765 42.059 0.166 0.000 0.896 108 L HN 0.070 nan 8.230 nan 0.000 0.432 109 D N -1.651 118.742 120.400 -0.012 0.000 2.240 109 D HA -0.131 4.562 4.640 0.089 0.000 0.206 109 D C 1.891 178.166 176.300 -0.042 0.000 0.963 109 D CA 0.678 54.668 54.000 -0.016 0.000 0.863 109 D CB 0.042 40.846 40.800 0.006 0.000 0.973 109 D HN 0.404 nan 8.370 nan 0.000 0.501 110 N N -0.721 117.940 118.700 -0.065 0.000 2.432 110 N HA -0.014 4.780 4.740 0.089 0.000 0.174 110 N C 1.373 176.800 175.510 -0.138 0.000 1.037 110 N CA 1.520 54.518 53.050 -0.086 0.000 0.892 110 N CB 0.851 39.291 38.487 -0.080 0.000 1.049 110 N HN 0.238 nan 8.380 nan 0.000 0.442 111 G N 1.494 110.197 108.800 -0.161 0.000 2.232 111 G HA2 -0.274 3.739 3.960 0.089 0.000 0.226 111 G HA3 -0.274 3.739 3.960 0.089 0.000 0.226 111 G C -0.032 174.753 174.900 -0.190 0.000 0.996 111 G CA 0.443 45.424 45.100 -0.198 0.000 0.626 111 G HN 0.683 nan 8.290 nan 0.000 0.509 112 K N 1.064 121.356 120.400 -0.181 0.000 2.380 112 K HA 0.455 4.829 4.320 0.089 0.000 0.267 112 K C -2.666 173.850 176.600 -0.139 0.000 0.990 112 K CA -1.192 54.996 56.287 -0.166 0.000 0.946 112 K CB 0.376 32.758 32.500 -0.197 0.000 0.937 112 K HN 0.093 nan 8.250 nan 0.000 0.491 113 P HA -0.109 nan 4.420 nan 0.000 0.264 113 P C -0.319 176.977 177.300 -0.007 0.000 1.193 113 P CA -0.028 63.051 63.100 -0.035 0.000 0.763 113 P CB 0.141 31.860 31.700 0.032 0.000 0.810 114 Y N 4.588 124.807 120.300 -0.134 0.000 2.193 114 Y HA -0.259 4.345 4.550 0.090 0.000 0.285 114 Y C 1.847 177.802 175.900 0.091 0.000 1.166 114 Y CA 1.746 59.832 58.100 -0.023 0.000 1.181 114 Y CB -0.835 37.672 38.460 0.079 0.000 0.976 114 Y HN 0.079 nan 8.280 nan 0.000 0.520 115 V N 0.312 120.228 119.914 0.003 0.000 2.392 115 V HA -0.337 3.837 4.120 0.089 0.000 0.249 115 V C 2.301 178.396 176.094 0.000 0.000 1.059 115 V CA 1.817 64.095 62.300 -0.038 0.000 1.051 115 V CB -0.629 31.236 31.823 0.069 0.000 0.658 115 V HN 0.438 nan 8.190 nan 0.000 0.455 116 I N -0.408 120.191 120.570 0.047 0.000 2.333 116 I HA -0.105 4.119 4.170 0.089 0.000 0.246 116 I C 2.587 178.749 176.117 0.076 0.000 1.106 116 I CA 1.298 62.670 61.300 0.119 0.000 1.411 116 I CB -1.479 36.627 38.000 0.175 0.000 1.082 116 I HN 0.249 nan 8.210 nan 0.000 0.420 117 S N 0.269 115.969 115.700 0.001 0.000 2.374 117 S HA -0.252 4.271 4.470 0.089 0.000 0.227 117 S C 2.052 176.629 174.600 -0.037 0.000 1.037 117 S CA 1.600 59.792 58.200 -0.014 0.000 1.024 117 S CB -0.515 62.672 63.200 -0.022 0.000 0.861 117 S HN 0.470 nan 8.310 nan 0.000 0.456 118 Y N 1.411 121.549 120.300 -0.270 0.000 2.153 118 Y HA 0.074 4.678 4.550 0.091 0.000 0.289 118 Y C 1.929 177.770 175.900 -0.098 0.000 1.127 118 Y CA 1.297 59.249 58.100 -0.248 0.000 1.131 118 Y CB -0.153 38.014 38.460 -0.488 0.000 0.995 118 Y HN 0.112 nan 8.280 nan 0.000 0.505 119 L N -1.298 120.018 121.223 0.155 0.000 2.240 119 L HA -0.082 4.311 4.340 0.089 0.000 0.211 119 L C 1.662 178.572 176.870 0.067 0.000 1.106 119 L CA 0.388 55.303 54.840 0.125 0.000 0.793 119 L CB -0.179 41.972 42.059 0.155 0.000 0.927 119 L HN 0.170 nan 8.230 nan 0.000 0.446 120 V N -1.022 118.945 119.914 0.090 0.000 2.784 120 V HA -0.049 4.124 4.120 0.089 0.000 0.231 120 V C 1.675 177.825 176.094 0.094 0.000 1.128 120 V CA 0.922 63.297 62.300 0.125 0.000 1.178 120 V CB -0.286 31.688 31.823 0.251 0.000 0.943 120 V HN 0.183 nan 8.190 nan 0.000 0.500 121 D N 0.878 121.342 120.400 0.106 0.000 2.092 121 D HA -0.169 4.524 4.640 0.089 0.000 0.193 121 D C 2.093 178.397 176.300 0.007 0.000 0.994 121 D CA 1.263 55.304 54.000 0.069 0.000 0.828 121 D CB -0.254 40.596 40.800 0.083 0.000 0.963 121 D HN 0.091 nan 8.370 nan 0.000 0.450 122 L N 0.617 121.815 121.223 -0.041 0.000 2.083 122 L HA -0.153 4.240 4.340 0.089 0.000 0.209 122 L C 1.947 178.774 176.870 -0.072 0.000 1.083 122 L CA 1.603 56.394 54.840 -0.082 0.000 0.752 122 L CB -0.958 40.988 42.059 -0.189 0.000 0.899 122 L HN 0.088 nan 8.230 nan 0.000 0.433 123 D N -0.463 119.892 120.400 -0.075 0.000 2.117 123 D HA -0.211 4.483 4.640 0.089 0.000 0.197 123 D C 2.341 178.653 176.300 0.020 0.000 0.987 123 D CA 1.262 55.241 54.000 -0.036 0.000 0.829 123 D CB 0.126 40.916 40.800 -0.018 0.000 0.961 123 D HN 0.181 nan 8.370 nan 0.000 0.460 124 M N -0.638 118.985 119.600 0.039 0.000 2.254 124 M HA -0.083 4.450 4.480 0.089 0.000 0.265 124 M C 2.163 178.523 176.300 0.101 0.000 1.066 124 M CA 0.489 55.836 55.300 0.078 0.000 1.123 124 M CB 0.097 32.743 32.600 0.076 0.000 1.388 124 M HN -0.017 nan 8.290 nan 0.000 0.425 125 V N 1.076 121.028 119.914 0.063 0.000 2.295 125 V HA -0.263 3.910 4.120 0.089 0.000 0.246 125 V C 2.303 178.459 176.094 0.103 0.000 1.049 125 V CA 1.698 64.046 62.300 0.080 0.000 1.024 125 V CB -0.562 31.285 31.823 0.041 0.000 0.648 125 V HN 0.448 nan 8.190 nan 0.000 0.447 126 L N -0.564 120.701 121.223 0.071 0.000 2.042 126 L HA -0.233 4.161 4.340 0.089 0.000 0.210 126 L C 2.566 179.498 176.870 0.103 0.000 1.076 126 L CA 1.823 56.708 54.840 0.076 0.000 0.749 126 L CB -0.654 41.429 42.059 0.040 0.000 0.893 126 L HN 0.287 nan 8.230 nan 0.000 0.432 127 K N -0.931 119.530 120.400 0.102 0.000 2.097 127 K HA -0.178 4.195 4.320 0.089 0.000 0.205 127 K C 2.295 178.997 176.600 0.170 0.000 1.050 127 K CA 1.441 57.797 56.287 0.115 0.000 0.938 127 K CB -0.401 32.150 32.500 0.085 0.000 0.718 127 K HN 0.394 nan 8.250 nan 0.000 0.442 128 C N 1.180 120.604 119.300 0.207 0.000 2.462 128 C HA -0.030 4.484 4.460 0.089 0.000 0.278 128 C C 2.420 177.639 174.990 0.381 0.000 1.253 128 C CA 0.512 59.716 59.018 0.309 0.000 1.713 128 C CB -0.893 27.078 27.740 0.386 0.000 2.049 128 C HN 0.385 nan 8.230 nan 0.000 0.477 129 L N 0.412 121.804 121.223 0.281 0.000 2.017 129 L HA -0.118 4.276 4.340 0.089 0.000 0.208 129 L C 3.009 180.020 176.870 0.235 0.000 1.073 129 L CA 1.784 56.780 54.840 0.259 0.000 0.745 129 L CB -0.747 41.420 42.059 0.181 0.000 0.894 129 L HN 0.337 nan 8.230 nan 0.000 0.432 130 R N -1.255 119.355 120.500 0.183 0.000 2.115 130 R HA -0.198 4.196 4.340 0.089 0.000 0.230 130 R C 2.264 178.635 176.300 0.118 0.000 1.111 130 R CA 1.447 57.625 56.100 0.130 0.000 0.976 130 R CB -0.442 29.917 30.300 0.099 0.000 0.870 130 R HN 0.290 nan 8.270 nan 0.000 0.445 131 Y N 0.158 120.471 120.300 0.022 0.000 2.133 131 Y HA -0.256 4.344 4.550 0.084 0.000 0.287 131 Y C 1.681 177.528 175.900 -0.088 0.000 1.134 131 Y CA 1.430 59.480 58.100 -0.083 0.000 1.133 131 Y CB -0.465 37.906 38.460 -0.149 0.000 0.987 131 Y HN -0.019 nan 8.280 nan 0.000 0.502 132 Y N -0.163 120.230 120.300 0.155 0.000 2.333 132 Y HA -0.163 4.440 4.550 0.087 0.000 0.290 132 Y C 2.621 178.552 175.900 0.053 0.000 1.144 132 Y CA 0.953 59.118 58.100 0.109 0.000 1.228 132 Y CB -0.592 37.973 38.460 0.175 0.000 0.985 132 Y HN 0.284 nan 8.280 nan 0.000 0.542 133 A N 0.064 122.980 122.820 0.160 0.000 1.940 133 A HA -0.171 4.203 4.320 0.089 0.000 0.219 133 A C 2.510 180.094 177.584 -0.001 0.000 1.176 133 A CA 1.786 53.882 52.037 0.098 0.000 0.631 133 A CB -1.408 17.639 19.000 0.077 0.000 0.814 133 A HN 0.475 nan 8.150 nan 0.000 0.446 134 G N -2.364 106.359 108.800 -0.128 0.000 2.443 134 G HA2 -0.196 3.817 3.960 0.089 0.000 0.219 134 G HA3 -0.196 3.817 3.960 0.089 0.000 0.219 134 G C 1.309 176.018 174.900 -0.318 0.000 1.131 134 G CA 0.668 45.611 45.100 -0.262 0.000 0.775 134 G HN 0.679 nan 8.290 nan 0.000 0.547 135 W N 0.709 121.871 121.300 -0.229 0.000 2.678 135 W HA 0.303 4.989 4.660 0.044 0.000 0.256 135 W C 2.735 179.217 176.519 -0.063 0.000 1.280 135 W CA 0.207 57.447 57.345 -0.176 0.000 1.345 135 W CB 0.297 29.641 29.460 -0.194 0.000 1.118 135 W HN 0.250 nan 8.180 nan 0.000 0.629 136 A N 1.211 124.143 122.820 0.186 0.000 1.927 136 A HA -0.296 4.078 4.320 0.089 0.000 0.220 136 A C 1.353 179.010 177.584 0.122 0.000 1.185 136 A CA 2.445 54.567 52.037 0.142 0.000 0.639 136 A CB -0.852 18.201 19.000 0.089 0.000 0.820 136 A HN 0.363 nan 8.150 nan 0.000 0.451 137 D N -2.201 118.248 120.400 0.082 0.000 2.501 137 D HA 0.203 4.896 4.640 0.089 0.000 0.226 137 D C 0.504 176.834 176.300 0.049 0.000 1.198 137 D CA 0.003 54.044 54.000 0.069 0.000 0.830 137 D CB 0.031 40.855 40.800 0.040 0.000 1.014 137 D HN 0.481 nan 8.370 nan 0.000 0.496 138 K N -0.521 119.919 120.400 0.066 0.000 2.483 138 K HA 0.064 4.437 4.320 0.089 0.000 0.206 138 K C -0.497 176.085 176.600 -0.030 0.000 1.086 138 K CA -0.536 55.689 56.287 -0.103 0.000 1.052 138 K CB 0.728 33.124 32.500 -0.173 0.000 0.904 138 K HN -0.027 nan 8.250 nan 0.000 0.557 139 Y N 2.918 123.235 120.300 0.027 0.000 2.724 139 Y HA 0.154 4.752 4.550 0.080 0.000 0.332 139 Y C -0.430 175.533 175.900 0.104 0.000 1.276 139 Y CA -1.404 56.744 58.100 0.080 0.000 1.597 139 Y CB -0.987 37.532 38.460 0.098 0.000 1.584 139 Y HN 0.096 nan 8.280 nan 0.000 0.478 140 H N 0.998 120.130 119.070 0.105 0.000 2.690 140 H HA 0.403 4.992 4.556 0.055 0.000 0.365 140 H C 0.908 176.064 175.328 -0.285 0.000 1.142 140 H CA 0.168 56.188 56.048 -0.046 0.000 1.417 140 H CB 0.869 30.631 29.762 0.001 0.000 1.446 140 H HN 0.718 nan 8.280 nan 0.000 0.599 141 G N 0.785 109.459 108.800 -0.210 0.000 2.532 141 G HA2 0.462 4.476 3.960 0.089 0.000 0.291 141 G HA3 0.462 4.476 3.960 0.089 0.000 0.291 141 G C -0.776 174.021 174.900 -0.172 0.000 1.349 141 G CA -0.873 43.945 45.100 -0.470 0.000 1.038 141 G HN 0.545 nan 8.290 nan 0.000 0.518 142 K N -0.809 119.515 120.400 -0.126 0.000 2.395 142 K HA 0.562 4.935 4.320 0.089 0.000 0.247 142 K C -0.867 175.745 176.600 0.020 0.000 0.973 142 K CA -0.709 55.557 56.287 -0.035 0.000 0.828 142 K CB 2.132 34.617 32.500 -0.024 0.000 1.272 142 K HN 0.591 nan 8.250 nan 0.000 0.439 143 T N -0.912 113.675 114.554 0.055 0.000 2.758 143 T HA 0.571 4.975 4.350 0.089 0.000 0.285 143 T C -0.030 174.725 174.700 0.092 0.000 0.981 143 T CA -0.749 61.424 62.100 0.123 0.000 0.965 143 T CB 0.010 69.009 68.868 0.219 0.000 0.927 143 T HN 0.374 nan 8.240 nan 0.000 0.448 144 I N 5.209 125.823 120.570 0.073 0.000 2.354 144 I HA 0.338 4.561 4.170 0.089 0.000 0.292 144 I C -1.820 174.348 176.117 0.084 0.000 0.989 144 I CA -2.803 58.528 61.300 0.053 0.000 1.188 144 I CB 2.207 40.211 38.000 0.007 0.000 1.342 144 I HN 0.479 nan 8.210 nan 0.000 0.457 145 P HA 0.139 nan 4.420 nan 0.000 0.226 145 P C 0.016 177.362 177.300 0.076 0.000 1.783 145 P CA 0.074 63.225 63.100 0.085 0.000 0.980 145 P CB 0.106 31.844 31.700 0.064 0.000 1.967 146 I N 0.902 121.523 120.570 0.086 0.000 2.938 146 I HA 0.041 4.265 4.170 0.089 0.000 0.285 146 I C 0.224 176.410 176.117 0.115 0.000 1.182 146 I CA -0.040 61.303 61.300 0.072 0.000 1.388 146 I CB 0.610 38.638 38.000 0.046 0.000 1.390 146 I HN 0.010 nan 8.210 nan 0.000 0.600 147 D N 4.585 125.042 120.400 0.095 0.000 2.382 147 D HA 0.450 5.143 4.640 0.089 0.000 0.240 147 D C 0.326 176.775 176.300 0.248 0.000 1.146 147 D CA 1.242 55.316 54.000 0.123 0.000 0.897 147 D CB 0.895 41.744 40.800 0.083 0.000 1.197 147 D HN 0.964 nan 8.370 nan 0.000 0.432 148 G N 1.574 110.505 108.800 0.218 0.000 2.757 148 G HA2 -0.181 3.832 3.960 0.089 0.000 0.638 148 G HA3 -0.181 3.832 3.960 0.089 0.000 0.638 148 G C -0.859 174.092 174.900 0.086 0.000 1.344 148 G CA -0.782 44.467 45.100 0.248 0.000 0.855 148 G HN 0.497 nan 8.290 nan 0.000 0.537 149 D N 0.921 121.129 120.400 -0.320 0.000 2.551 149 D HA 0.487 5.180 4.640 0.089 0.000 0.223 149 D C -0.108 175.719 176.300 -0.789 0.000 1.144 149 D CA 0.979 54.724 54.000 -0.426 0.000 1.025 149 D CB -0.448 40.137 40.800 -0.359 0.000 1.085 149 D HN 0.288 nan 8.370 nan 0.000 0.506 150 F N 0.607 120.603 119.950 0.077 0.000 2.613 150 F HA 0.374 4.954 4.527 0.088 0.000 0.310 150 F C -0.449 175.468 175.800 0.194 0.000 1.085 150 F CA -1.448 56.615 58.000 0.105 0.000 0.945 150 F CB 1.767 40.801 39.000 0.057 0.000 1.298 150 F HN -0.109 nan 8.300 nan 0.000 0.455 151 F N 2.351 122.441 119.950 0.234 0.000 2.427 151 F HA 0.664 5.242 4.527 0.085 0.000 0.348 151 F C -0.617 175.315 175.800 0.220 0.000 1.125 151 F CA -1.063 57.047 58.000 0.185 0.000 0.989 151 F CB 1.177 40.268 39.000 0.152 0.000 1.165 151 F HN 0.269 nan 8.300 nan 0.000 0.442 152 S N 6.939 122.594 115.700 -0.074 0.000 2.502 152 S HA 0.788 5.311 4.470 0.089 0.000 0.304 152 S C -1.377 173.070 174.600 -0.255 0.000 1.097 152 S CA -0.286 57.773 58.200 -0.234 0.000 1.045 152 S CB 0.558 63.700 63.200 -0.097 0.000 1.019 152 S HN 0.692 nan 8.310 nan 0.000 0.481 153 Y N 0.281 120.316 120.300 -0.442 0.000 2.655 153 Y HA 0.805 5.405 4.550 0.084 0.000 0.336 153 Y C -0.504 175.262 175.900 -0.224 0.000 1.154 153 Y CA -1.043 56.858 58.100 -0.331 0.000 1.055 153 Y CB 0.934 39.136 38.460 -0.429 0.000 1.295 153 Y HN 0.549 nan 8.280 nan 0.000 0.465 154 T N -0.323 114.224 114.554 -0.013 0.000 2.907 154 T HA 0.785 5.188 4.350 0.089 0.000 0.292 154 T C -1.003 173.654 174.700 -0.072 0.000 1.043 154 T CA -1.119 60.916 62.100 -0.107 0.000 1.003 154 T CB 2.121 70.905 68.868 -0.139 0.000 1.084 154 T HN 0.845 nan 8.240 nan 0.000 0.483 155 R N 0.679 121.127 120.500 -0.087 0.000 2.628 155 R HA 0.357 4.751 4.340 0.089 0.000 0.288 155 R C -0.982 175.298 176.300 -0.033 0.000 0.980 155 R CA -0.793 55.269 56.100 -0.063 0.000 0.891 155 R CB 1.824 32.151 30.300 0.045 0.000 1.188 155 R HN 0.770 nan 8.270 nan 0.000 0.450 156 H N 1.545 120.619 119.070 0.008 0.000 2.690 156 H HA 0.165 4.763 4.556 0.069 0.000 0.289 156 H C -0.394 174.990 175.328 0.093 0.000 1.089 156 H CA -0.366 55.699 56.048 0.028 0.000 1.299 156 H CB 1.189 30.929 29.762 -0.037 0.000 1.405 156 H HN 0.312 nan 8.280 nan 0.000 0.463 157 E N 4.405 124.737 120.200 0.221 0.000 2.227 157 E HA 0.243 4.646 4.350 0.089 0.000 0.268 157 E C -2.446 174.287 176.600 0.222 0.000 0.990 157 E CA -2.345 54.168 56.400 0.188 0.000 0.856 157 E CB 1.284 31.077 29.700 0.155 0.000 1.159 157 E HN 0.386 nan 8.360 nan 0.000 0.401 158 P HA -0.041 nan 4.420 nan 0.000 0.272 158 P C 0.472 177.935 177.300 0.271 0.000 1.223 158 P CA -0.042 63.246 63.100 0.313 0.000 0.784 158 P CB 0.724 32.725 31.700 0.502 0.000 0.923 159 V N 1.277 121.281 119.914 0.149 0.000 2.453 159 V HA 0.057 4.231 4.120 0.089 0.000 0.247 159 V C 1.414 177.439 176.094 -0.115 0.000 1.048 159 V CA 2.575 64.902 62.300 0.046 0.000 1.049 159 V CB -1.262 30.572 31.823 0.019 0.000 0.672 159 V HN 1.034 nan 8.190 nan 0.000 0.457 160 G N -0.920 107.649 108.800 -0.385 0.000 2.254 160 G HA2 -0.129 3.884 3.960 0.089 0.000 0.193 160 G HA3 -0.129 3.884 3.960 0.089 0.000 0.193 160 G C -0.538 173.934 174.900 -0.713 0.000 1.233 160 G CA -0.234 44.184 45.100 -1.135 0.000 1.290 160 G HN 0.187 nan 8.290 nan 0.000 0.517 161 V N 1.292 120.931 119.914 -0.459 0.000 2.405 161 V HA 0.405 4.578 4.120 0.089 0.000 0.264 161 V C 0.374 176.392 176.094 -0.127 0.000 1.048 161 V CA -0.177 61.980 62.300 -0.239 0.000 0.966 161 V CB 0.283 32.000 31.823 -0.178 0.000 1.015 161 V HN 0.799 nan 8.190 nan 0.000 0.477 162 C N 4.882 124.144 119.300 -0.063 0.000 2.264 162 C HA 0.667 5.181 4.460 0.089 0.000 0.324 162 C C 1.078 176.077 174.990 0.015 0.000 1.267 162 C CA -0.962 58.068 59.018 0.021 0.000 1.618 162 C CB 0.227 28.058 27.740 0.151 0.000 2.278 162 C HN 0.996 nan 8.230 nan 0.000 0.499 163 G N 3.221 112.031 108.800 0.018 0.000 2.333 163 G HA2 0.504 4.518 3.960 0.089 0.000 0.290 163 G HA3 0.504 4.518 3.960 0.089 0.000 0.290 163 G C -0.700 174.235 174.900 0.057 0.000 1.150 163 G CA -0.136 44.978 45.100 0.023 0.000 0.895 163 G HN 0.820 nan 8.290 nan 0.000 0.444 164 Q N 1.912 121.744 119.800 0.052 0.000 2.309 164 Q HA 0.318 4.711 4.340 0.089 0.000 0.270 164 Q C -0.806 175.230 176.000 0.060 0.000 1.023 164 Q CA -0.839 55.003 55.803 0.065 0.000 0.758 164 Q CB 2.584 31.352 28.738 0.050 0.000 1.247 164 Q HN 0.357 nan 8.270 nan 0.000 0.455 165 I N 4.003 124.621 120.570 0.081 0.000 2.330 165 I HA 0.345 4.569 4.170 0.089 0.000 0.289 165 I C -0.303 175.794 176.117 -0.033 0.000 1.001 165 I CA -0.736 60.617 61.300 0.088 0.000 1.193 165 I CB 0.723 38.888 38.000 0.274 0.000 1.345 165 I HN 0.545 nan 8.210 nan 0.000 0.461 166 I N 8.562 129.110 120.570 -0.037 0.000 2.359 166 I HA 0.423 4.647 4.170 0.089 0.000 0.294 166 I C -1.856 174.183 176.117 -0.131 0.000 0.987 166 I CA -2.204 59.038 61.300 -0.095 0.000 1.225 166 I CB 1.134 39.106 38.000 -0.046 0.000 1.366 166 I HN 0.282 nan 8.210 nan 0.000 0.466 167 P HA 0.195 nan 4.420 nan 0.000 0.293 167 P C 0.461 177.606 177.300 -0.257 0.000 1.304 167 P CA -0.300 62.584 63.100 -0.360 0.000 0.767 167 P CB 0.899 32.234 31.700 -0.607 0.000 1.247 168 W N 0.494 121.709 121.300 -0.142 0.000 3.197 168 W HA 0.019 4.734 4.660 0.092 0.000 0.274 168 W C 0.881 177.266 176.519 -0.222 0.000 1.297 168 W CA 0.280 57.538 57.345 -0.145 0.000 1.662 168 W CB -1.524 27.863 29.460 -0.121 0.000 1.106 168 W HN 0.222 nan 8.180 nan 0.000 0.663 169 N N 2.273 120.680 118.700 -0.487 0.000 2.142 169 N HA -0.186 4.608 4.740 0.089 0.000 0.186 169 N C -0.122 174.955 175.510 -0.721 0.000 1.023 169 N CA 1.023 53.747 53.050 -0.544 0.000 0.852 169 N CB -1.195 36.819 38.487 -0.788 0.000 0.998 169 N HN 0.104 nan 8.380 nan 0.000 0.424 170 F N -0.587 119.207 119.950 -0.260 0.000 2.769 170 F HA 0.435 5.017 4.527 0.092 0.000 0.358 170 F C -1.874 173.789 175.800 -0.229 0.000 1.285 170 F CA -2.080 55.769 58.000 -0.251 0.000 1.199 170 F CB 2.205 40.986 39.000 -0.365 0.000 1.558 170 F HN -0.160 nan 8.300 nan 0.000 0.583 171 P HA -0.195 nan 4.420 nan 0.000 0.213 171 P C 1.906 179.187 177.300 -0.031 0.000 1.170 171 P CA 1.594 64.680 63.100 -0.022 0.000 0.902 171 P CB 0.475 32.181 31.700 0.010 0.000 0.789 172 L N -1.881 119.330 121.223 -0.020 0.000 2.027 172 L HA -0.139 4.255 4.340 0.089 0.000 0.206 172 L C 2.426 179.255 176.870 -0.069 0.000 1.074 172 L CA 0.914 55.741 54.840 -0.021 0.000 0.745 172 L CB -0.924 41.135 42.059 0.001 0.000 0.898 172 L HN -0.014 nan 8.230 nan 0.000 0.433 173 L N -0.616 120.532 121.223 -0.125 0.000 2.017 173 L HA -0.217 4.177 4.340 0.089 0.000 0.208 173 L C 2.489 179.072 176.870 -0.478 0.000 1.073 173 L CA 1.849 56.509 54.840 -0.301 0.000 0.745 173 L CB -0.440 41.350 42.059 -0.447 0.000 0.894 173 L HN 0.168 nan 8.230 nan 0.000 0.432 174 M N -0.909 118.435 119.600 -0.427 0.000 2.159 174 M HA -0.231 4.303 4.480 0.089 0.000 0.263 174 M C 2.258 178.487 176.300 -0.119 0.000 1.063 174 M CA 1.664 56.751 55.300 -0.354 0.000 1.110 174 M CB -1.231 31.210 32.600 -0.264 0.000 1.374 174 M HN 0.530 nan 8.290 nan 0.000 0.411 175 Q N 0.088 119.835 119.800 -0.088 0.000 2.050 175 Q HA -0.143 4.251 4.340 0.089 0.000 0.202 175 Q C 2.039 178.035 176.000 -0.007 0.000 0.980 175 Q CA 2.102 57.881 55.803 -0.039 0.000 0.840 175 Q CB -0.054 28.663 28.738 -0.035 0.000 0.898 175 Q HN 0.471 nan 8.270 nan 0.000 0.424 176 A N -0.044 122.786 122.820 0.016 0.000 1.933 176 A HA -0.185 4.189 4.320 0.089 0.000 0.218 176 A C 1.573 179.279 177.584 0.204 0.000 1.175 176 A CA 1.283 53.377 52.037 0.095 0.000 0.628 176 A CB -1.126 17.952 19.000 0.129 0.000 0.814 176 A HN 0.654 nan 8.150 nan 0.000 0.444 177 W N 0.378 121.654 121.300 -0.040 0.000 2.374 177 W HA -0.038 4.681 4.660 0.099 0.000 0.288 177 W C 2.085 178.539 176.519 -0.108 0.000 1.218 177 W CA 1.318 58.638 57.345 -0.042 0.000 1.245 177 W CB -0.128 29.305 29.460 -0.046 0.000 1.126 177 W HN 0.224 nan 8.180 nan 0.000 0.545 178 K N -0.367 120.105 120.400 0.120 0.000 2.099 178 K HA 0.082 4.456 4.320 0.089 0.000 0.203 178 K C 2.066 178.565 176.600 -0.169 0.000 1.047 178 K CA 0.709 56.994 56.287 -0.002 0.000 0.963 178 K CB -0.972 31.544 32.500 0.026 0.000 0.759 178 K HN 0.208 nan 8.250 nan 0.000 0.451 179 L N 0.367 121.514 121.223 -0.127 0.000 2.056 179 L HA -0.088 4.306 4.340 0.089 0.000 0.207 179 L C 2.478 179.226 176.870 -0.203 0.000 1.078 179 L CA 1.396 56.131 54.840 -0.175 0.000 0.749 179 L CB -1.059 40.916 42.059 -0.141 0.000 0.901 179 L HN 0.264 nan 8.230 nan 0.000 0.433 180 G N 1.203 109.899 108.800 -0.174 0.000 2.545 180 G HA2 -0.236 3.778 3.960 0.089 0.000 0.217 180 G HA3 -0.236 3.778 3.960 0.089 0.000 0.217 180 G C -0.507 174.077 174.900 -0.527 0.000 1.218 180 G CA 1.088 46.070 45.100 -0.197 0.000 0.787 180 G HN 0.320 nan 8.290 nan 0.000 0.571 181 P HA -0.001 nan 4.420 nan 0.000 0.216 181 P C 2.095 179.005 177.300 -0.649 0.000 1.153 181 P CA 1.977 64.540 63.100 -0.895 0.000 0.844 181 P CB -0.179 31.021 31.700 -0.834 0.000 0.787 182 A N 0.501 122.778 122.820 -0.905 0.000 1.883 182 A HA -0.146 4.228 4.320 0.089 0.000 0.217 182 A C 2.466 179.952 177.584 -0.163 0.000 1.186 182 A CA 1.627 53.217 52.037 -0.746 0.000 0.624 182 A CB -1.611 16.991 19.000 -0.663 0.000 0.822 182 A HN 0.131 nan 8.150 nan 0.000 0.444 183 L N -1.128 120.065 121.223 -0.050 0.000 2.131 183 L HA -0.073 4.321 4.340 0.089 0.000 0.206 183 L C 3.048 180.107 176.870 0.315 0.000 1.087 183 L CA 0.805 55.815 54.840 0.284 0.000 0.767 183 L CB -0.609 41.607 42.059 0.260 0.000 0.917 183 L HN 0.416 nan 8.230 nan 0.000 0.441 184 A N 0.383 123.294 122.820 0.151 0.000 1.978 184 A HA -0.206 4.168 4.320 0.089 0.000 0.220 184 A C 2.232 179.886 177.584 0.116 0.000 1.170 184 A CA 2.258 54.391 52.037 0.161 0.000 0.636 184 A CB -0.850 18.269 19.000 0.199 0.000 0.810 184 A HN 0.523 nan 8.150 nan 0.000 0.448 185 T N -4.729 109.876 114.554 0.084 0.000 3.086 185 T HA 0.428 4.832 4.350 0.089 0.000 0.250 185 T C 1.243 176.026 174.700 0.138 0.000 1.074 185 T CA 0.968 63.131 62.100 0.105 0.000 0.988 185 T CB 0.153 69.075 68.868 0.090 0.000 0.988 185 T HN 1.694 nan 8.240 nan 0.000 0.530 186 G N 1.527 110.422 108.800 0.158 0.000 2.132 186 G HA2 -0.237 3.777 3.960 0.089 0.000 0.234 186 G HA3 -0.237 3.777 3.960 0.089 0.000 0.234 186 G C -0.026 175.206 174.900 0.552 0.000 0.989 186 G CA -0.225 44.955 45.100 0.134 0.000 0.676 186 G HN 0.596 nan 8.290 nan 0.000 0.522 187 N N -0.539 118.463 118.700 0.503 0.000 2.379 187 N HA 0.586 5.379 4.740 0.089 0.000 0.260 187 N C 0.485 176.260 175.510 0.442 0.000 1.254 187 N CA 0.483 53.779 53.050 0.411 0.000 0.958 187 N CB 1.794 40.389 38.487 0.179 0.000 1.208 187 N HN 0.675 nan 8.380 nan 0.000 0.532 188 V N -2.113 117.902 119.914 0.169 0.000 2.815 188 V HA 0.734 4.907 4.120 0.089 0.000 0.314 188 V C -0.170 175.893 176.094 -0.052 0.000 1.064 188 V CA -0.730 61.588 62.300 0.031 0.000 0.952 188 V CB 1.690 33.546 31.823 0.055 0.000 1.020 188 V HN 0.252 nan 8.190 nan 0.000 0.439 189 V N 2.430 122.287 119.914 -0.094 0.000 2.735 189 V HA 0.607 4.780 4.120 0.089 0.000 0.310 189 V C -0.579 175.468 176.094 -0.079 0.000 1.061 189 V CA -0.543 61.708 62.300 -0.082 0.000 0.913 189 V CB 2.182 33.943 31.823 -0.103 0.000 1.005 189 V HN 0.795 nan 8.190 nan 0.000 0.428 190 V N 5.257 125.135 119.914 -0.060 0.000 2.325 190 V HA 0.457 4.630 4.120 0.089 0.000 0.280 190 V C -0.204 175.877 176.094 -0.022 0.000 1.016 190 V CA -0.226 62.042 62.300 -0.053 0.000 0.818 190 V CB 1.387 33.164 31.823 -0.076 0.000 1.019 190 V HN 0.893 nan 8.190 nan 0.000 0.434 191 M N 5.124 124.717 119.600 -0.012 0.000 2.300 191 M HA 0.583 5.117 4.480 0.089 0.000 0.348 191 M C -0.654 175.664 176.300 0.030 0.000 1.151 191 M CA -0.466 54.838 55.300 0.007 0.000 1.046 191 M CB 1.326 33.920 32.600 -0.010 0.000 1.647 191 M HN 0.377 nan 8.290 nan 0.000 0.451 192 K N 4.818 125.245 120.400 0.044 0.000 2.307 192 K HA 0.496 4.870 4.320 0.089 0.000 0.263 192 K C -1.441 175.200 176.600 0.068 0.000 0.973 192 K CA -0.424 55.901 56.287 0.063 0.000 0.846 192 K CB 1.271 33.815 32.500 0.074 0.000 1.100 192 K HN 0.666 nan 8.250 nan 0.000 0.438 193 V N 0.572 120.537 119.914 0.085 0.000 2.834 193 V HA 0.744 4.918 4.120 0.089 0.000 0.313 193 V C 0.315 176.481 176.094 0.121 0.000 1.060 193 V CA -1.247 61.108 62.300 0.091 0.000 0.989 193 V CB 1.286 33.170 31.823 0.103 0.000 1.041 193 V HN 0.750 nan 8.190 nan 0.000 0.459 194 A N 2.139 125.037 122.820 0.130 0.000 2.462 194 A HA 0.295 4.669 4.320 0.089 0.000 0.243 194 A C 1.221 178.922 177.584 0.196 0.000 1.076 194 A CA 0.350 52.493 52.037 0.177 0.000 0.773 194 A CB -0.104 19.046 19.000 0.250 0.000 1.010 194 A HN 1.171 nan 8.150 nan 0.000 0.493 195 E N 1.516 121.811 120.200 0.158 0.000 2.265 195 E HA -0.275 4.128 4.350 0.089 0.000 0.196 195 E C 1.070 177.828 176.600 0.262 0.000 0.996 195 E CA 1.610 58.102 56.400 0.153 0.000 0.832 195 E CB -0.198 29.480 29.700 -0.037 0.000 0.756 195 E HN 0.806 nan 8.360 nan 0.000 0.491 196 Q N 0.693 120.580 119.800 0.145 0.000 2.245 196 Q HA -0.004 4.389 4.340 0.089 0.000 0.201 196 Q C 0.674 176.734 176.000 0.100 0.000 0.955 196 Q CA 1.666 57.505 55.803 0.059 0.000 0.870 196 Q CB 0.624 29.276 28.738 -0.143 0.000 0.945 196 Q HN 0.453 nan 8.270 nan 0.000 0.461 197 T N -3.764 110.882 114.554 0.154 0.000 3.734 197 T HA 0.279 4.683 4.350 0.089 0.000 0.238 197 T C -2.450 172.330 174.700 0.134 0.000 1.205 197 T CA -1.225 60.948 62.100 0.123 0.000 1.606 197 T CB 1.007 69.944 68.868 0.115 0.000 0.832 197 T HN -0.048 nan 8.240 nan 0.000 0.655 198 P HA 0.179 nan 4.420 nan 0.000 0.234 198 P C 1.645 179.019 177.300 0.123 0.000 1.175 198 P CA -0.028 63.172 63.100 0.166 0.000 0.801 198 P CB 0.322 32.169 31.700 0.244 0.000 0.891 199 L N 0.578 121.857 121.223 0.094 0.000 1.989 199 L HA -0.163 4.230 4.340 0.089 0.000 0.211 199 L C 2.835 179.780 176.870 0.124 0.000 1.071 199 L CA 2.732 57.626 54.840 0.091 0.000 0.749 199 L CB -2.244 39.850 42.059 0.058 0.000 0.890 199 L HN 0.100 nan 8.230 nan 0.000 0.431 200 T N -1.996 112.612 114.554 0.091 0.000 2.759 200 T HA -0.161 4.243 4.350 0.089 0.000 0.269 200 T C 1.948 176.730 174.700 0.137 0.000 1.042 200 T CA 1.070 63.233 62.100 0.104 0.000 1.140 200 T CB -0.480 68.415 68.868 0.045 0.000 0.864 200 T HN 0.346 nan 8.240 nan 0.000 0.455 201 A N 1.574 124.453 122.820 0.098 0.000 1.930 201 A HA 0.219 4.592 4.320 0.089 0.000 0.217 201 A C 2.445 180.074 177.584 0.076 0.000 1.175 201 A CA 1.119 53.196 52.037 0.067 0.000 0.627 201 A CB -0.807 18.222 19.000 0.048 0.000 0.815 201 A HN 0.549 nan 8.150 nan 0.000 0.443 202 L N -2.317 118.993 121.223 0.145 0.000 2.093 202 L HA -0.164 4.230 4.340 0.089 0.000 0.208 202 L C 2.564 179.578 176.870 0.239 0.000 1.085 202 L CA 1.596 56.576 54.840 0.233 0.000 0.755 202 L CB -0.651 41.560 42.059 0.254 0.000 0.904 202 L HN 0.560 nan 8.230 nan 0.000 0.435 203 Y N 0.321 120.693 120.300 0.121 0.000 2.242 203 Y HA -0.195 4.409 4.550 0.089 0.000 0.291 203 Y C 2.391 178.333 175.900 0.069 0.000 1.137 203 Y CA 1.308 59.485 58.100 0.128 0.000 1.181 203 Y CB -0.099 38.480 38.460 0.199 0.000 0.989 203 Y HN -0.170 nan 8.280 nan 0.000 0.527 204 V N 0.257 120.228 119.914 0.095 0.000 2.490 204 V HA -0.321 3.853 4.120 0.089 0.000 0.250 204 V C 2.593 178.558 176.094 -0.215 0.000 1.061 204 V CA 1.554 63.839 62.300 -0.026 0.000 1.064 204 V CB -1.422 30.407 31.823 0.010 0.000 0.670 204 V HN 0.572 nan 8.190 nan 0.000 0.461 205 A N 0.116 122.737 122.820 -0.331 0.000 1.902 205 A HA -0.284 4.089 4.320 0.089 0.000 0.217 205 A C 2.218 179.367 177.584 -0.725 0.000 1.181 205 A CA 2.062 53.601 52.037 -0.830 0.000 0.623 205 A CB -0.802 17.324 19.000 -1.456 0.000 0.818 205 A HN 0.613 nan 8.150 nan 0.000 0.443 206 N N 0.040 118.547 118.700 -0.321 0.000 2.149 206 N HA -0.119 4.675 4.740 0.089 0.000 0.188 206 N C 1.699 177.105 175.510 -0.172 0.000 1.019 206 N CA 1.438 54.428 53.050 -0.101 0.000 0.857 206 N CB -0.160 38.234 38.487 -0.155 0.000 0.997 206 N HN 0.531 nan 8.380 nan 0.000 0.426 207 L N 0.590 121.661 121.223 -0.254 0.000 2.217 207 L HA -0.063 4.331 4.340 0.089 0.000 0.211 207 L C 2.308 179.166 176.870 -0.021 0.000 1.107 207 L CA 0.465 55.230 54.840 -0.124 0.000 0.783 207 L CB -0.261 41.749 42.059 -0.081 0.000 0.919 207 L HN 0.178 nan 8.230 nan 0.000 0.442 208 I N 0.225 120.747 120.570 -0.079 0.000 2.252 208 I HA -0.309 3.915 4.170 0.089 0.000 0.245 208 I C 2.752 178.973 176.117 0.174 0.000 1.102 208 I CA 1.351 62.650 61.300 -0.002 0.000 1.385 208 I CB -0.210 37.639 38.000 -0.252 0.000 1.064 208 I HN 0.260 nan 8.210 nan 0.000 0.414 209 K N 1.223 121.701 120.400 0.130 0.000 2.026 209 K HA -0.269 4.105 4.320 0.089 0.000 0.208 209 K C 2.100 178.776 176.600 0.127 0.000 1.048 209 K CA 1.863 58.259 56.287 0.182 0.000 0.929 209 K CB -0.161 32.470 32.500 0.219 0.000 0.713 209 K HN 0.240 nan 8.250 nan 0.000 0.439 210 E N -0.121 120.128 120.200 0.082 0.000 2.118 210 E HA -0.197 4.206 4.350 0.089 0.000 0.195 210 E C 1.683 178.326 176.600 0.073 0.000 0.992 210 E CA 1.042 57.477 56.400 0.058 0.000 0.804 210 E CB -0.129 29.582 29.700 0.018 0.000 0.741 210 E HN 0.471 nan 8.360 nan 0.000 0.458 211 A N -0.034 122.854 122.820 0.114 0.000 2.015 211 A HA 0.036 4.410 4.320 0.089 0.000 0.219 211 A C 1.917 179.522 177.584 0.034 0.000 1.163 211 A CA 1.532 53.633 52.037 0.106 0.000 0.646 211 A CB -0.431 18.707 19.000 0.230 0.000 0.806 211 A HN 0.544 nan 8.150 nan 0.000 0.448 212 G N -3.086 105.761 108.800 0.079 0.000 2.175 212 G HA2 -0.146 3.868 3.960 0.089 0.000 0.182 212 G HA3 -0.146 3.868 3.960 0.089 0.000 0.182 212 G C -0.025 174.884 174.900 0.015 0.000 1.003 212 G CA -0.233 44.885 45.100 0.030 0.000 0.666 212 G HN 0.263 nan 8.290 nan 0.000 0.506 213 F N 1.701 121.668 119.950 0.028 0.000 2.529 213 F HA 0.415 4.995 4.527 0.087 0.000 0.365 213 F C -1.144 174.634 175.800 -0.038 0.000 1.102 213 F CA -1.319 56.663 58.000 -0.029 0.000 1.271 213 F CB 0.474 39.389 39.000 -0.142 0.000 1.120 213 F HN -0.099 nan 8.300 nan 0.000 0.579 214 P HA 0.056 nan 4.420 nan 0.000 0.268 214 P C -2.539 174.762 177.300 0.002 0.000 1.208 214 P CA -0.818 62.330 63.100 0.081 0.000 0.777 214 P CB 0.082 31.866 31.700 0.140 0.000 0.875 215 P HA 0.071 nan 4.420 nan 0.000 0.268 215 P C 0.934 178.174 177.300 -0.100 0.000 1.204 215 P CA 1.161 64.210 63.100 -0.085 0.000 0.768 215 P CB 0.148 31.802 31.700 -0.077 0.000 0.842 216 G N 1.314 110.022 108.800 -0.154 0.000 2.217 216 G HA2 -0.299 3.715 3.960 0.089 0.000 0.246 216 G HA3 -0.299 3.715 3.960 0.089 0.000 0.246 216 G C 0.983 175.791 174.900 -0.153 0.000 0.990 216 G CA 0.242 45.260 45.100 -0.137 0.000 0.627 216 G HN 0.392 nan 8.290 nan 0.000 0.522 217 V N -0.127 119.650 119.914 -0.228 0.000 2.358 217 V HA 0.097 4.271 4.120 0.089 0.000 0.246 217 V C 1.435 177.337 176.094 -0.320 0.000 1.047 217 V CA 1.964 64.014 62.300 -0.417 0.000 1.035 217 V CB 0.079 31.419 31.823 -0.806 0.000 0.658 217 V HN 0.394 nan 8.190 nan 0.000 0.452 218 V N 1.601 121.375 119.914 -0.234 0.000 2.483 218 V HA 0.475 4.648 4.120 0.089 0.000 0.297 218 V C -0.817 175.283 176.094 0.010 0.000 1.027 218 V CA -0.747 61.459 62.300 -0.157 0.000 0.855 218 V CB 1.758 33.434 31.823 -0.245 0.000 0.995 218 V HN 0.440 nan 8.190 nan 0.000 0.424 219 N N 5.282 123.979 118.700 -0.005 0.000 2.296 219 N HA 0.644 5.438 4.740 0.089 0.000 0.294 219 N C -1.289 174.257 175.510 0.060 0.000 1.033 219 N CA -0.438 52.638 53.050 0.043 0.000 0.839 219 N CB 3.104 41.544 38.487 -0.078 0.000 1.395 219 N HN 0.478 nan 8.380 nan 0.000 0.479 220 I N 1.566 122.219 120.570 0.138 0.000 2.436 220 I HA 0.325 4.548 4.170 0.089 0.000 0.289 220 I C -0.466 175.718 176.117 0.112 0.000 1.010 220 I CA -0.958 60.400 61.300 0.096 0.000 1.098 220 I CB 2.159 40.206 38.000 0.078 0.000 1.266 220 I HN 0.067 nan 8.210 nan 0.000 0.434 221 V N 8.029 127.991 119.914 0.081 0.000 2.284 221 V HA 0.306 4.480 4.120 0.089 0.000 0.274 221 V C -2.084 174.071 176.094 0.102 0.000 1.023 221 V CA -1.527 60.822 62.300 0.082 0.000 0.808 221 V CB 1.111 32.957 31.823 0.037 0.000 1.035 221 V HN 0.563 nan 8.190 nan 0.000 0.445 222 P HA 0.599 nan 4.420 nan 0.000 0.274 222 P C 0.237 177.623 177.300 0.143 0.000 1.237 222 P CA 0.461 63.684 63.100 0.204 0.000 0.793 222 P CB 2.122 34.001 31.700 0.297 0.000 0.977 223 G N 0.147 108.949 108.800 0.003 0.000 2.368 223 G HA2 0.266 4.279 3.960 0.089 0.000 0.269 223 G HA3 0.266 4.279 3.960 0.089 0.000 0.269 223 G C -1.664 172.964 174.900 -0.454 0.000 1.291 223 G CA -0.810 44.042 45.100 -0.414 0.000 0.903 223 G HN 0.340 nan 8.290 nan 0.000 0.483 224 F N 0.544 120.371 119.950 -0.204 0.000 2.483 224 F HA 0.553 5.133 4.527 0.089 0.000 0.329 224 F C 1.718 177.480 175.800 -0.064 0.000 1.064 224 F CA -0.394 57.505 58.000 -0.168 0.000 0.986 224 F CB 2.014 40.916 39.000 -0.162 0.000 1.218 224 F HN 0.685 nan 8.300 nan 0.000 0.484 225 G N 0.729 109.635 108.800 0.176 0.000 2.414 225 G HA2 -0.122 3.891 3.960 0.089 0.000 0.215 225 G HA3 -0.122 3.891 3.960 0.089 0.000 0.215 225 G C -1.009 173.933 174.900 0.070 0.000 1.188 225 G CA 0.629 45.793 45.100 0.107 0.000 0.783 225 G HN 0.438 nan 8.290 nan 0.000 0.537 226 P HA -0.042 nan 4.420 nan 0.000 0.221 226 P C 1.820 179.149 177.300 0.049 0.000 1.145 226 P CA 2.074 65.195 63.100 0.034 0.000 0.795 226 P CB 0.022 31.736 31.700 0.022 0.000 0.775 227 T N -4.155 110.447 114.554 0.082 0.000 3.480 227 T HA 0.311 4.714 4.350 0.089 0.000 0.229 227 T C 1.950 176.677 174.700 0.044 0.000 0.944 227 T CA 0.546 62.684 62.100 0.064 0.000 1.388 227 T CB -1.112 67.804 68.868 0.080 0.000 1.180 227 T HN -0.103 nan 8.240 nan 0.000 0.414 228 A N 1.774 124.615 122.820 0.035 0.000 1.877 228 A HA 0.222 4.596 4.320 0.089 0.000 0.216 228 A C 2.635 180.246 177.584 0.045 0.000 1.186 228 A CA 2.090 54.144 52.037 0.028 0.000 0.620 228 A CB -1.776 17.229 19.000 0.007 0.000 0.822 228 A HN 0.717 nan 8.150 nan 0.000 0.443 229 G N -0.594 108.240 108.800 0.057 0.000 2.421 229 G HA2 -0.009 4.005 3.960 0.089 0.000 0.216 229 G HA3 -0.009 4.005 3.960 0.089 0.000 0.216 229 G C 1.747 176.670 174.900 0.039 0.000 1.171 229 G CA 1.520 46.659 45.100 0.066 0.000 0.775 229 G HN 0.849 nan 8.290 nan 0.000 0.543 230 A N 0.965 123.798 122.820 0.022 0.000 1.969 230 A HA 0.336 4.710 4.320 0.089 0.000 0.218 230 A C 2.764 180.360 177.584 0.020 0.000 1.169 230 A CA 2.055 54.094 52.037 0.003 0.000 0.635 230 A CB -0.602 18.395 19.000 -0.003 0.000 0.810 230 A HN 0.746 nan 8.150 nan 0.000 0.445 231 A N -0.036 122.806 122.820 0.036 0.000 1.930 231 A HA -0.035 4.338 4.320 0.089 0.000 0.217 231 A C 2.098 179.736 177.584 0.090 0.000 1.175 231 A CA 1.398 53.469 52.037 0.056 0.000 0.627 231 A CB -0.517 18.519 19.000 0.060 0.000 0.815 231 A HN 0.487 nan 8.150 nan 0.000 0.443 232 I N -0.306 120.307 120.570 0.070 0.000 2.202 232 I HA -0.267 3.956 4.170 0.089 0.000 0.242 232 I C 2.970 179.130 176.117 0.071 0.000 1.091 232 I CA 1.073 62.413 61.300 0.067 0.000 1.368 232 I CB -0.335 37.692 38.000 0.046 0.000 1.058 232 I HN 0.357 nan 8.210 nan 0.000 0.410 233 A N 0.504 123.353 122.820 0.048 0.000 1.972 233 A HA -0.205 4.168 4.320 0.089 0.000 0.219 233 A C 2.376 179.977 177.584 0.029 0.000 1.169 233 A CA 2.210 54.264 52.037 0.029 0.000 0.635 233 A CB -0.618 18.379 19.000 -0.005 0.000 0.810 233 A HN 0.546 nan 8.150 nan 0.000 0.446 234 S N -1.836 113.884 115.700 0.035 0.000 2.517 234 S HA 0.054 4.578 4.470 0.089 0.000 0.214 234 S C 0.777 175.393 174.600 0.027 0.000 0.991 234 S CA -0.302 57.908 58.200 0.017 0.000 0.906 234 S CB -0.510 62.687 63.200 -0.006 0.000 0.789 234 S HN 0.586 nan 8.310 nan 0.000 0.513 235 H N 2.313 121.377 119.070 -0.009 0.000 3.070 235 H HA 0.151 4.761 4.556 0.090 0.000 0.313 235 H C 1.122 176.444 175.328 -0.009 0.000 0.997 235 H CA 0.723 56.765 56.048 -0.008 0.000 1.438 235 H CB 0.976 30.733 29.762 -0.009 0.000 1.455 235 H HN 0.295 nan 8.280 nan 0.000 0.575 236 E N 2.898 123.076 120.200 -0.036 0.000 2.268 236 E HA -0.140 4.264 4.350 0.089 0.000 0.195 236 E C 0.935 177.627 176.600 0.154 0.000 0.995 236 E CA 1.113 57.535 56.400 0.037 0.000 0.836 236 E CB 0.131 29.802 29.700 -0.049 0.000 0.763 236 E HN 0.634 nan 8.360 nan 0.000 0.491 237 D N -1.185 119.455 120.400 0.400 0.000 2.340 237 D HA 0.053 4.747 4.640 0.089 0.000 0.217 237 D C -0.771 175.567 176.300 0.064 0.000 1.081 237 D CA -0.014 54.113 54.000 0.212 0.000 0.842 237 D CB 0.520 41.446 40.800 0.209 0.000 0.934 237 D HN -0.097 nan 8.370 nan 0.000 0.511 238 V N 1.543 121.502 119.914 0.075 0.000 2.432 238 V HA 0.107 4.280 4.120 0.089 0.000 0.275 238 V C 0.950 177.038 176.094 -0.010 0.000 1.043 238 V CA -0.348 61.941 62.300 -0.018 0.000 0.925 238 V CB 1.706 33.528 31.823 -0.003 0.000 0.985 238 V HN 0.063 nan 8.190 nan 0.000 0.466 239 D N 3.035 123.405 120.400 -0.049 0.000 2.213 239 D HA 0.039 4.732 4.640 0.089 0.000 0.205 239 D C 0.753 177.029 176.300 -0.038 0.000 0.961 239 D CA 0.957 54.929 54.000 -0.046 0.000 0.853 239 D CB 0.672 41.420 40.800 -0.086 0.000 0.967 239 D HN 0.502 nan 8.370 nan 0.000 0.496 240 K N 0.506 120.884 120.400 -0.037 0.000 2.543 240 K HA 0.370 4.744 4.320 0.089 0.000 0.255 240 K C -2.027 174.565 176.600 -0.012 0.000 0.934 240 K CA -0.562 55.702 56.287 -0.039 0.000 0.810 240 K CB 3.034 35.489 32.500 -0.075 0.000 1.315 240 K HN -0.190 nan 8.250 nan 0.000 0.433 241 V N 2.808 122.720 119.914 -0.005 0.000 2.487 241 V HA 0.832 5.006 4.120 0.089 0.000 0.298 241 V C -1.414 174.706 176.094 0.043 0.000 1.028 241 V CA -0.298 62.021 62.300 0.031 0.000 0.860 241 V CB 1.420 33.267 31.823 0.039 0.000 0.991 241 V HN 0.876 nan 8.190 nan 0.000 0.427 242 A N 6.854 129.720 122.820 0.076 0.000 2.310 242 A HA 0.789 5.163 4.320 0.089 0.000 0.304 242 A C -1.091 176.581 177.584 0.147 0.000 1.231 242 A CA -0.442 51.649 52.037 0.090 0.000 0.799 242 A CB 0.763 19.811 19.000 0.080 0.000 1.162 242 A HN 1.063 nan 8.150 nan 0.000 0.486 266 T N 1.901 116.461 114.554 0.009 0.000 2.991 266 T HA 0.806 5.210 4.350 0.089 0.000 0.303 266 T C -1.152 173.597 174.700 0.081 0.000 1.015 266 T CA -0.602 61.509 62.100 0.017 0.000 1.007 266 T CB 1.477 70.333 68.868 -0.020 0.000 1.034 266 T HN 0.521 nan 8.240 nan 0.000 0.446 267 L N 2.957 124.235 121.223 0.092 0.000 2.298 267 L HA 0.541 4.935 4.340 0.089 0.000 0.284 267 L C 0.148 177.090 176.870 0.120 0.000 1.013 267 L CA -0.815 54.132 54.840 0.178 0.000 0.824 267 L CB 1.589 43.751 42.059 0.173 0.000 1.221 267 L HN 0.846 nan 8.230 nan 0.000 0.418 268 E N 5.768 126.027 120.200 0.098 0.000 2.035 268 E HA 0.557 4.961 4.350 0.089 0.000 0.271 268 E C -1.419 175.212 176.600 0.052 0.000 0.953 268 E CA -0.416 56.017 56.400 0.054 0.000 0.777 268 E CB 0.742 30.476 29.700 0.056 0.000 1.104 268 E HN 0.498 nan 8.360 nan 0.000 0.408 269 L N 3.073 124.348 121.223 0.087 0.000 2.319 269 L HA 0.849 5.242 4.340 0.089 0.000 0.267 269 L C 0.448 177.402 176.870 0.141 0.000 1.011 269 L CA -1.209 53.703 54.840 0.120 0.000 0.818 269 L CB 2.189 44.334 42.059 0.144 0.000 1.316 269 L HN 0.652 nan 8.230 nan 0.000 0.432 270 G N -0.708 108.224 108.800 0.220 0.000 2.619 270 G HA2 0.772 4.785 3.960 0.089 0.000 0.296 270 G HA3 0.772 4.785 3.960 0.089 0.000 0.296 270 G C -1.127 173.916 174.900 0.237 0.000 1.334 270 G CA -0.644 44.608 45.100 0.253 0.000 0.934 270 G HN 0.891 nan 8.290 nan 0.000 0.476 271 G N -0.214 108.662 108.800 0.127 0.000 2.318 271 G HA2 0.497 4.511 3.960 0.089 0.000 0.306 271 G HA3 0.497 4.511 3.960 0.089 0.000 0.306 271 G C -0.278 174.627 174.900 0.009 0.000 1.696 271 G CA -0.343 44.756 45.100 -0.002 0.000 0.905 271 G HN 1.162 nan 8.290 nan 0.000 0.700 272 K N -0.223 120.156 120.400 -0.035 0.000 3.071 272 K HA -0.151 4.222 4.320 0.089 0.000 0.265 272 K C 0.800 177.454 176.600 0.091 0.000 1.060 272 K CA 1.021 57.318 56.287 0.017 0.000 0.767 272 K CB -1.713 30.801 32.500 0.022 0.000 1.241 272 K HN 0.888 nan 8.250 nan 0.000 0.486 273 S N 2.070 117.853 115.700 0.138 0.000 2.525 273 S HA 0.132 4.656 4.470 0.089 0.000 0.285 273 S C -1.984 172.769 174.600 0.255 0.000 1.283 273 S CA -0.622 57.710 58.200 0.220 0.000 1.072 273 S CB 0.593 64.001 63.200 0.347 0.000 0.867 273 S HN 0.176 nan 8.310 nan 0.000 0.492 274 P HA 0.180 nan 4.420 nan 0.000 0.286 274 P C -1.077 176.451 177.300 0.380 0.000 1.269 274 P CA -0.591 62.719 63.100 0.350 0.000 0.787 274 P CB 0.473 32.367 31.700 0.324 0.000 0.920 275 N N 3.888 122.814 118.700 0.377 0.000 2.511 275 N HA 0.327 5.121 4.740 0.089 0.000 0.249 275 N C -0.746 174.975 175.510 0.352 0.000 0.971 275 N CA -0.653 52.633 53.050 0.394 0.000 0.938 275 N CB 0.504 39.128 38.487 0.229 0.000 1.131 275 N HN 0.308 nan 8.380 nan 0.000 0.505 276 I N 4.749 125.534 120.570 0.359 0.000 2.304 276 I HA 0.293 4.516 4.170 0.089 0.000 0.291 276 I C -0.211 176.123 176.117 0.362 0.000 1.018 276 I CA -0.737 60.742 61.300 0.299 0.000 1.260 276 I CB 1.126 39.188 38.000 0.104 0.000 1.390 276 I HN 0.368 nan 8.210 nan 0.000 0.475 277 I N 6.888 127.651 120.570 0.322 0.000 2.328 277 I HA 0.335 4.559 4.170 0.089 0.000 0.287 277 I C 0.156 176.455 176.117 0.303 0.000 1.012 277 I CA -0.605 60.842 61.300 0.244 0.000 1.195 277 I CB 0.896 38.839 38.000 -0.095 0.000 1.350 277 I HN 0.473 nan 8.210 nan 0.000 0.464 278 M N 3.780 123.570 119.600 0.317 0.000 2.228 278 M HA 0.142 4.675 4.480 0.089 0.000 0.326 278 M C 1.717 178.107 176.300 0.150 0.000 1.122 278 M CA -0.028 55.432 55.300 0.268 0.000 1.161 278 M CB 0.812 33.559 32.600 0.245 0.000 1.437 278 M HN 0.701 nan 8.290 nan 0.000 0.465 279 S N 0.641 116.386 115.700 0.076 0.000 2.419 279 S HA -0.171 4.352 4.470 0.089 0.000 0.235 279 S C 0.845 175.497 174.600 0.087 0.000 1.019 279 S CA 1.525 59.756 58.200 0.050 0.000 0.982 279 S CB -0.511 62.695 63.200 0.010 0.000 0.789 279 S HN 0.745 nan 8.310 nan 0.000 0.490 280 D N 1.845 122.308 120.400 0.104 0.000 2.328 280 D HA 0.373 5.066 4.640 0.089 0.000 0.226 280 D C 0.658 177.045 176.300 0.145 0.000 1.066 280 D CA 0.292 54.356 54.000 0.107 0.000 0.861 280 D CB -0.442 40.412 40.800 0.090 0.000 0.912 280 D HN 0.569 nan 8.370 nan 0.000 0.521 281 A N 0.521 123.455 122.820 0.189 0.000 2.386 281 A HA 0.138 4.512 4.320 0.089 0.000 0.246 281 A C 0.368 178.098 177.584 0.243 0.000 1.089 281 A CA -0.305 51.887 52.037 0.259 0.000 0.790 281 A CB 0.164 19.372 19.000 0.348 0.000 1.042 281 A HN 0.202 nan 8.150 nan 0.000 0.497 282 D N 1.592 122.168 120.400 0.293 0.000 2.338 282 D HA 0.108 4.802 4.640 0.089 0.000 0.255 282 D C 1.038 177.510 176.300 0.288 0.000 1.237 282 D CA -0.241 53.915 54.000 0.261 0.000 0.883 282 D CB 0.614 41.583 40.800 0.282 0.000 1.087 282 D HN 0.462 nan 8.370 nan 0.000 0.485 283 M N 4.366 124.092 119.600 0.209 0.000 2.082 283 M HA -0.212 4.322 4.480 0.089 0.000 0.258 283 M C 1.088 177.476 176.300 0.147 0.000 1.071 283 M CA 1.768 57.178 55.300 0.183 0.000 1.103 283 M CB -0.343 32.335 32.600 0.129 0.000 1.307 283 M HN 0.320 nan 8.290 nan 0.000 0.409 284 D N -0.879 119.604 120.400 0.140 0.000 2.104 284 D HA -0.249 4.444 4.640 0.089 0.000 0.194 284 D C 1.843 178.256 176.300 0.188 0.000 0.994 284 D CA 1.549 55.620 54.000 0.118 0.000 0.830 284 D CB -0.764 40.111 40.800 0.126 0.000 0.959 284 D HN 0.669 nan 8.370 nan 0.000 0.452 285 W N 1.567 122.909 121.300 0.070 0.000 2.379 285 W HA -0.145 4.567 4.660 0.088 0.000 0.307 285 W C 2.143 178.718 176.519 0.093 0.000 1.200 285 W CA 1.498 58.908 57.345 0.108 0.000 1.297 285 W CB -0.042 29.520 29.460 0.171 0.000 1.140 285 W HN -0.023 nan 8.180 nan 0.000 0.507 286 A N 0.284 123.173 122.820 0.115 0.000 1.933 286 A HA -0.158 4.215 4.320 0.089 0.000 0.218 286 A C 2.031 179.515 177.584 -0.167 0.000 1.175 286 A CA 1.990 53.913 52.037 -0.190 0.000 0.628 286 A CB -1.095 17.975 19.000 0.116 0.000 0.814 286 A HN 0.153 nan 8.150 nan 0.000 0.444 287 V N -0.130 119.712 119.914 -0.119 0.000 2.270 287 V HA -0.226 3.948 4.120 0.089 0.000 0.245 287 V C 2.628 178.588 176.094 -0.223 0.000 1.043 287 V CA 2.430 64.527 62.300 -0.338 0.000 1.014 287 V CB -0.628 30.957 31.823 -0.397 0.000 0.645 287 V HN 0.691 nan 8.190 nan 0.000 0.447 288 E N -0.185 119.903 120.200 -0.188 0.000 2.077 288 E HA -0.203 4.200 4.350 0.089 0.000 0.193 288 E C 2.274 178.780 176.600 -0.156 0.000 0.989 288 E CA 1.283 57.595 56.400 -0.147 0.000 0.800 288 E CB -0.215 29.403 29.700 -0.137 0.000 0.746 288 E HN 0.485 nan 8.360 nan 0.000 0.452 289 Q N -0.459 119.107 119.800 -0.391 0.000 2.119 289 Q HA 0.005 4.399 4.340 0.089 0.000 0.201 289 Q C 2.086 177.966 176.000 -0.201 0.000 0.972 289 Q CA 1.355 56.935 55.803 -0.371 0.000 0.847 289 Q CB -0.338 28.018 28.738 -0.636 0.000 0.903 289 Q HN 0.380 nan 8.270 nan 0.000 0.433 290 A N -0.068 122.608 122.820 -0.239 0.000 1.968 290 A HA -0.199 4.175 4.320 0.089 0.000 0.217 290 A C 1.895 179.471 177.584 -0.014 0.000 1.169 290 A CA 1.707 53.668 52.037 -0.127 0.000 0.638 290 A CB -0.654 18.413 19.000 0.112 0.000 0.812 290 A HN 0.444 nan 8.150 nan 0.000 0.446 291 H N -1.402 117.670 119.070 0.002 0.000 2.321 291 H HA -0.138 4.471 4.556 0.089 0.000 0.300 291 H C 1.707 177.186 175.328 0.251 0.000 1.087 291 H CA 2.181 58.343 56.048 0.190 0.000 1.319 291 H CB -0.432 29.392 29.762 0.103 0.000 1.379 291 H HN 0.461 nan 8.280 nan 0.000 0.501 292 F N 0.822 120.807 119.950 0.059 0.000 2.069 292 F HA -0.212 4.368 4.527 0.088 0.000 0.298 292 F C 2.577 178.344 175.800 -0.056 0.000 1.113 292 F CA 1.718 59.729 58.000 0.019 0.000 1.214 292 F CB -0.757 38.212 39.000 -0.050 0.000 0.978 292 F HN 0.300 nan 8.300 nan 0.000 0.474 293 A N 0.293 122.910 122.820 -0.339 0.000 1.927 293 A HA -0.244 4.130 4.320 0.089 0.000 0.220 293 A C 2.136 179.390 177.584 -0.550 0.000 1.185 293 A CA 2.238 53.809 52.037 -0.775 0.000 0.639 293 A CB -1.152 17.090 19.000 -1.263 0.000 0.820 293 A HN 0.611 nan 8.150 nan 0.000 0.451 294 L N -2.830 118.141 121.223 -0.420 0.000 2.200 294 L HA 0.233 4.627 4.340 0.089 0.000 0.200 294 L C 2.072 178.680 176.870 -0.437 0.000 1.072 294 L CA 1.048 55.625 54.840 -0.440 0.000 0.787 294 L CB -0.111 41.594 42.059 -0.590 0.000 0.957 294 L HN 0.306 nan 8.230 nan 0.000 0.459 295 F N -0.872 118.920 119.950 -0.262 0.000 2.558 295 F HA -0.009 4.572 4.527 0.089 0.000 0.298 295 F C 1.024 176.755 175.800 -0.114 0.000 1.119 295 F CA 0.010 57.879 58.000 -0.218 0.000 1.451 295 F CB -0.432 38.334 39.000 -0.389 0.000 1.091 295 F HN -0.061 nan 8.300 nan 0.000 0.563 296 F N 2.220 122.062 119.950 -0.179 0.000 2.629 296 F HA -0.085 4.496 4.527 0.090 0.000 0.377 296 F C 1.213 176.994 175.800 -0.032 0.000 1.101 296 F CA -0.018 57.876 58.000 -0.177 0.000 1.301 296 F CB 0.113 38.784 39.000 -0.549 0.000 1.062 296 F HN 0.113 nan 8.300 nan 0.000 0.583 297 N N 3.405 121.645 118.700 -0.767 0.000 2.740 297 N HA -0.300 4.494 4.740 0.089 0.000 0.248 297 N C -0.030 175.303 175.510 -0.295 0.000 1.062 297 N CA 1.391 54.019 53.050 -0.703 0.000 0.704 297 N CB -1.058 36.844 38.487 -0.975 0.000 0.968 297 N HN 0.782 nan 8.380 nan 0.000 0.547 298 Q N -2.337 117.390 119.800 -0.122 0.000 2.480 298 Q HA -0.173 4.221 4.340 0.089 0.000 0.265 298 Q C 1.180 177.191 176.000 0.019 0.000 1.072 298 Q CA 2.202 58.002 55.803 -0.005 0.000 1.018 298 Q CB -1.848 26.875 28.738 -0.024 0.000 1.433 298 Q HN 1.178 nan 8.270 nan 0.000 0.513 299 G N -1.067 107.728 108.800 -0.010 0.000 2.189 299 G HA2 -0.392 3.622 3.960 0.089 0.000 0.267 299 G HA3 -0.392 3.622 3.960 0.089 0.000 0.267 299 G C 0.096 175.055 174.900 0.098 0.000 0.975 299 G CA 0.422 45.513 45.100 -0.015 0.000 0.644 299 G HN 0.457 nan 8.290 nan 0.000 0.537 300 Q N 0.023 119.871 119.800 0.079 0.000 3.181 300 Q HA 0.483 4.876 4.340 0.089 0.000 0.293 300 Q C 0.075 176.114 176.000 0.065 0.000 1.406 300 Q CA 0.063 55.949 55.803 0.138 0.000 1.026 300 Q CB 0.601 29.408 28.738 0.115 0.000 1.630 300 Q HN 0.456 nan 8.270 nan 0.000 0.553 301 C N -0.034 119.460 119.300 0.324 0.000 2.609 301 C HA 0.331 4.844 4.460 0.089 0.000 0.313 301 C C 1.934 177.240 174.990 0.527 0.000 1.175 301 C CA -0.735 58.537 59.018 0.424 0.000 1.434 301 C CB 0.442 28.477 27.740 0.492 0.000 2.005 301 C HN 0.966 nan 8.230 nan 0.000 0.471 302 C N 1.815 121.390 119.300 0.458 0.000 2.409 302 C HA -0.003 4.510 4.460 0.089 0.000 0.284 302 C C 1.629 176.911 174.990 0.486 0.000 1.354 302 C CA 1.202 60.535 59.018 0.525 0.000 1.787 302 C CB -2.613 25.341 27.740 0.356 0.000 1.900 302 C HN 1.036 nan 8.230 nan 0.000 0.520 303 C N 0.597 120.212 119.300 0.525 0.000 2.638 303 C HA 0.771 5.285 4.460 0.089 0.000 0.282 303 C C 1.147 176.461 174.990 0.539 0.000 1.473 303 C CA -0.803 58.545 59.018 0.550 0.000 1.781 303 C CB -2.279 25.919 27.740 0.763 0.000 2.780 303 C HN 0.732 nan 8.230 nan 0.000 0.531 304 A N 1.014 124.052 122.820 0.364 0.000 2.540 304 A HA 0.467 4.840 4.320 0.089 0.000 0.239 304 A C 1.151 178.830 177.584 0.159 0.000 1.061 304 A CA 0.837 53.001 52.037 0.211 0.000 0.758 304 A CB -0.055 18.982 19.000 0.062 0.000 0.991 304 A HN 1.223 nan 8.150 nan 0.000 0.502 305 G N 1.752 110.545 108.800 -0.012 0.000 3.102 305 G HA2 0.315 4.328 3.960 0.089 0.000 0.264 305 G HA3 0.315 4.328 3.960 0.089 0.000 0.264 305 G C 0.904 175.750 174.900 -0.090 0.000 0.788 305 G CA 0.379 45.449 45.100 -0.051 0.000 2.029 305 G HN 1.123 nan 8.290 nan 0.000 0.608 306 S N 0.336 116.011 115.700 -0.042 0.000 2.607 306 S HA 0.142 4.665 4.470 0.089 0.000 0.224 306 S C 0.968 175.534 174.600 -0.057 0.000 0.969 306 S CA -0.157 57.995 58.200 -0.080 0.000 0.927 306 S CB 0.360 63.501 63.200 -0.098 0.000 0.772 306 S HN 0.424 nan 8.310 nan 0.000 0.533 307 R N 1.598 122.076 120.500 -0.037 0.000 2.472 307 R HA 0.299 4.693 4.340 0.089 0.000 0.294 307 R C -1.250 174.972 176.300 -0.130 0.000 1.243 307 R CA -0.113 55.901 56.100 -0.144 0.000 1.023 307 R CB 1.402 31.631 30.300 -0.118 0.000 1.157 307 R HN 0.111 nan 8.270 nan 0.000 0.530 308 T N 4.017 118.481 114.554 -0.149 0.000 2.794 308 T HA 0.267 4.671 4.350 0.089 0.000 0.304 308 T C -0.167 174.477 174.700 -0.093 0.000 0.973 308 T CA -0.113 61.954 62.100 -0.054 0.000 0.972 308 T CB -0.110 68.756 68.868 -0.003 0.000 0.952 308 T HN 0.200 nan 8.240 nan 0.000 0.509 309 F N 2.737 122.733 119.950 0.077 0.000 2.444 309 F HA 0.402 4.983 4.527 0.090 0.000 0.360 309 F C 0.375 176.351 175.800 0.293 0.000 1.106 309 F CA -0.584 57.531 58.000 0.191 0.000 1.170 309 F CB 0.776 39.808 39.000 0.054 0.000 1.113 309 F HN 0.185 nan 8.300 nan 0.000 0.521 310 V N 4.133 124.304 119.914 0.429 0.000 2.487 310 V HA 0.241 4.414 4.120 0.089 0.000 0.298 310 V C -0.123 175.885 176.094 -0.144 0.000 1.028 310 V CA -1.124 61.233 62.300 0.095 0.000 0.860 310 V CB 1.581 33.281 31.823 -0.205 0.000 0.991 310 V HN 0.636 nan 8.190 nan 0.000 0.427 311 Q N 2.473 121.934 119.800 -0.564 0.000 2.330 311 Q HA 0.028 4.421 4.340 0.089 0.000 0.279 311 Q C 1.457 177.239 176.000 -0.363 0.000 1.024 311 Q CA 0.337 55.542 55.803 -0.997 0.000 0.900 311 Q CB 0.825 29.150 28.738 -0.689 0.000 1.221 311 Q HN 0.924 nan 8.270 nan 0.000 0.396 312 E N 2.602 122.610 120.200 -0.319 0.000 2.114 312 E HA -0.333 4.071 4.350 0.089 0.000 0.199 312 E C 0.376 176.961 176.600 -0.025 0.000 1.008 312 E CA 1.767 58.096 56.400 -0.119 0.000 0.810 312 E CB -0.087 29.536 29.700 -0.128 0.000 0.739 312 E HN 0.649 nan 8.360 nan 0.000 0.456 313 D N 0.920 121.291 120.400 -0.049 0.000 2.263 313 D HA -0.105 4.588 4.640 0.089 0.000 0.208 313 D C 1.970 178.293 176.300 0.039 0.000 0.971 313 D CA 1.430 55.429 54.000 -0.001 0.000 0.867 313 D CB -0.023 40.771 40.800 -0.010 0.000 0.929 313 D HN 0.641 nan 8.370 nan 0.000 0.492 314 I N -3.923 116.676 120.570 0.048 0.000 4.240 314 I HA 0.162 4.385 4.170 0.089 0.000 0.331 314 I C 1.839 178.040 176.117 0.140 0.000 1.381 314 I CA -0.565 60.790 61.300 0.091 0.000 1.136 314 I CB -0.076 37.977 38.000 0.090 0.000 1.137 314 I HN -0.258 nan 8.210 nan 0.000 0.411 315 Y N 2.938 123.247 120.300 0.015 0.000 2.069 315 Y HA -0.327 4.276 4.550 0.089 0.000 0.278 315 Y C 2.033 177.999 175.900 0.110 0.000 1.175 315 Y CA 2.399 60.526 58.100 0.045 0.000 1.134 315 Y CB -0.161 38.298 38.460 -0.002 0.000 0.965 315 Y HN 0.208 nan 8.280 nan 0.000 0.498 316 D N 0.004 120.538 120.400 0.223 0.000 2.092 316 D HA -0.219 4.474 4.640 0.089 0.000 0.193 316 D C 2.125 178.444 176.300 0.031 0.000 0.994 316 D CA 1.808 55.882 54.000 0.123 0.000 0.828 316 D CB -0.507 40.379 40.800 0.144 0.000 0.963 316 D HN 0.618 nan 8.370 nan 0.000 0.450 317 E N -0.633 119.602 120.200 0.060 0.000 2.072 317 E HA -0.168 4.236 4.350 0.089 0.000 0.191 317 E C 2.070 178.684 176.600 0.023 0.000 0.985 317 E CA 0.427 56.849 56.400 0.037 0.000 0.801 317 E CB -0.197 29.536 29.700 0.055 0.000 0.750 317 E HN 0.236 nan 8.360 nan 0.000 0.452 318 F N 0.799 120.696 119.950 -0.089 0.000 2.102 318 F HA -0.220 4.360 4.527 0.089 0.000 0.298 318 F C 2.091 177.798 175.800 -0.155 0.000 1.105 318 F CA 1.343 59.278 58.000 -0.108 0.000 1.239 318 F CB -0.214 38.721 39.000 -0.108 0.000 0.991 318 F HN -0.126 nan 8.300 nan 0.000 0.474 319 V N 0.541 120.441 119.914 -0.022 0.000 2.287 319 V HA -0.340 3.834 4.120 0.089 0.000 0.248 319 V C 2.373 178.392 176.094 -0.126 0.000 1.053 319 V CA 2.357 64.580 62.300 -0.128 0.000 1.027 319 V CB -0.809 30.833 31.823 -0.302 0.000 0.646 319 V HN 0.461 nan 8.190 nan 0.000 0.447 320 E N 0.065 120.204 120.200 -0.102 0.000 2.077 320 E HA -0.257 4.147 4.350 0.089 0.000 0.193 320 E C 2.426 178.952 176.600 -0.122 0.000 0.989 320 E CA 1.447 57.797 56.400 -0.083 0.000 0.800 320 E CB -0.041 29.628 29.700 -0.050 0.000 0.746 320 E HN 0.524 nan 8.360 nan 0.000 0.452 321 R N -0.190 120.204 120.500 -0.176 0.000 2.115 321 R HA 0.006 4.400 4.340 0.089 0.000 0.226 321 R C 2.580 178.719 176.300 -0.269 0.000 1.100 321 R CA 1.276 57.247 56.100 -0.216 0.000 0.980 321 R CB -0.011 30.143 30.300 -0.243 0.000 0.875 321 R HN 0.043 nan 8.270 nan 0.000 0.445 322 S N 0.125 115.621 115.700 -0.340 0.000 2.383 322 S HA -0.079 4.444 4.470 0.089 0.000 0.227 322 S C 2.021 176.554 174.600 -0.112 0.000 1.026 322 S CA 0.996 59.038 58.200 -0.264 0.000 0.981 322 S CB -0.023 63.020 63.200 -0.262 0.000 0.818 322 S HN 0.059 nan 8.310 nan 0.000 0.472 323 V N 1.944 121.799 119.914 -0.098 0.000 2.358 323 V HA -0.160 4.013 4.120 0.089 0.000 0.246 323 V C 2.621 178.663 176.094 -0.087 0.000 1.047 323 V CA 1.669 63.932 62.300 -0.061 0.000 1.035 323 V CB -1.102 30.690 31.823 -0.051 0.000 0.658 323 V HN 0.533 nan 8.190 nan 0.000 0.452 324 A N 0.235 122.988 122.820 -0.111 0.000 1.930 324 A HA -0.228 4.146 4.320 0.089 0.000 0.217 324 A C 2.290 179.779 177.584 -0.158 0.000 1.175 324 A CA 2.000 53.968 52.037 -0.116 0.000 0.627 324 A CB -0.474 18.460 19.000 -0.109 0.000 0.815 324 A HN 0.456 nan 8.150 nan 0.000 0.443 325 R N 0.216 120.586 120.500 -0.215 0.000 2.092 325 R HA 0.067 4.461 4.340 0.089 0.000 0.231 325 R C 2.085 178.155 176.300 -0.382 0.000 1.119 325 R CA 1.793 57.683 56.100 -0.351 0.000 0.970 325 R CB -0.847 29.165 30.300 -0.480 0.000 0.864 325 R HN 0.358 nan 8.270 nan 0.000 0.440 326 A N 0.669 123.359 122.820 -0.217 0.000 1.930 326 A HA -0.117 4.257 4.320 0.089 0.000 0.217 326 A C 1.951 179.438 177.584 -0.162 0.000 1.175 326 A CA 1.553 53.489 52.037 -0.168 0.000 0.627 326 A CB -0.369 18.610 19.000 -0.037 0.000 0.815 326 A HN 0.367 nan 8.150 nan 0.000 0.443 327 K N 0.318 120.645 120.400 -0.123 0.000 2.148 327 K HA -0.093 4.281 4.320 0.089 0.000 0.204 327 K C 2.088 178.626 176.600 -0.102 0.000 1.050 327 K CA 1.467 57.696 56.287 -0.097 0.000 0.942 327 K CB -0.121 32.333 32.500 -0.077 0.000 0.724 327 K HN 0.652 nan 8.250 nan 0.000 0.446 328 S N 0.521 116.144 115.700 -0.129 0.000 2.558 328 S HA -0.005 4.519 4.470 0.089 0.000 0.217 328 S C 0.803 175.337 174.600 -0.110 0.000 0.975 328 S CA -0.307 57.825 58.200 -0.113 0.000 0.912 328 S CB -0.045 63.084 63.200 -0.119 0.000 0.776 328 S HN 0.128 nan 8.310 nan 0.000 0.526 329 R N 1.880 122.300 120.500 -0.133 0.000 2.458 329 R HA 0.206 4.599 4.340 0.089 0.000 0.303 329 R C -0.995 175.268 176.300 -0.063 0.000 1.013 329 R CA -0.087 55.955 56.100 -0.097 0.000 1.026 329 R CB 0.205 30.420 30.300 -0.142 0.000 0.948 329 R HN 0.178 nan 8.270 nan 0.000 0.417 330 V N 6.396 126.291 119.914 -0.033 0.000 2.455 330 V HA 0.116 4.290 4.120 0.089 0.000 0.273 330 V C 0.112 176.200 176.094 -0.010 0.000 1.045 330 V CA -0.287 61.997 62.300 -0.026 0.000 0.976 330 V CB 1.249 33.062 31.823 -0.017 0.000 0.993 330 V HN 0.467 nan 8.190 nan 0.000 0.475 331 V N 4.847 124.745 119.914 -0.026 0.000 2.435 331 V HA 1.006 5.180 4.120 0.089 0.000 0.290 331 V C 0.640 176.663 176.094 -0.118 0.000 1.030 331 V CA 0.494 62.790 62.300 -0.007 0.000 0.881 331 V CB 1.056 32.893 31.823 0.022 0.000 0.983 331 V HN 1.134 nan 8.190 nan 0.000 0.445 332 G N 3.300 112.027 108.800 -0.122 0.000 2.356 332 G HA2 0.139 4.153 3.960 0.089 0.000 0.281 332 G HA3 0.139 4.153 3.960 0.089 0.000 0.281 332 G C -1.033 173.822 174.900 -0.075 0.000 1.246 332 G CA -0.829 44.089 45.100 -0.303 0.000 0.889 332 G HN 0.628 nan 8.290 nan 0.000 0.486 333 N N 2.017 120.682 118.700 -0.058 0.000 2.414 333 N HA 0.153 4.947 4.740 0.089 0.000 0.268 333 N C -0.611 174.950 175.510 0.084 0.000 1.286 333 N CA -1.130 51.973 53.050 0.088 0.000 0.896 333 N CB 1.400 39.930 38.487 0.073 0.000 1.093 333 N HN 0.153 nan 8.380 nan 0.000 0.480 334 P HA -0.130 nan 4.420 nan 0.000 0.225 334 P C 0.848 178.071 177.300 -0.128 0.000 1.148 334 P CA 1.196 64.244 63.100 -0.088 0.000 0.779 334 P CB -0.058 31.510 31.700 -0.220 0.000 0.780 335 F N -0.031 119.958 119.950 0.065 0.000 2.710 335 F HA 0.043 4.624 4.527 0.090 0.000 0.298 335 F C 0.927 176.743 175.800 0.028 0.000 1.137 335 F CA 0.001 58.017 58.000 0.027 0.000 1.444 335 F CB -0.356 38.607 39.000 -0.061 0.000 1.111 335 F HN -0.188 nan 8.300 nan 0.000 0.580 336 D N -0.171 120.334 120.400 0.176 0.000 2.351 336 D HA 0.050 4.744 4.640 0.089 0.000 0.251 336 D C 1.140 177.503 176.300 0.106 0.000 1.137 336 D CA 0.149 54.214 54.000 0.108 0.000 0.879 336 D CB 1.542 42.378 40.800 0.060 0.000 1.181 336 D HN -0.083 nan 8.370 nan 0.000 0.448 337 S N 2.103 117.861 115.700 0.097 0.000 2.419 337 S HA -0.210 4.314 4.470 0.089 0.000 0.235 337 S C 1.637 176.278 174.600 0.069 0.000 1.019 337 S CA 1.076 59.333 58.200 0.094 0.000 0.982 337 S CB -0.047 63.198 63.200 0.074 0.000 0.789 337 S HN 0.595 nan 8.310 nan 0.000 0.490 338 K N 1.000 121.429 120.400 0.049 0.000 2.365 338 K HA 0.083 4.456 4.320 0.089 0.000 0.197 338 K C 0.057 176.677 176.600 0.033 0.000 1.042 338 K CA 0.529 56.836 56.287 0.033 0.000 0.987 338 K CB -0.333 32.176 32.500 0.015 0.000 0.779 338 K HN -0.007 nan 8.250 nan 0.000 0.484 339 T N 2.501 117.080 114.554 0.042 0.000 2.853 339 T HA 0.033 4.437 4.350 0.089 0.000 0.298 339 T C 0.405 175.140 174.700 0.059 0.000 0.978 339 T CA 0.086 62.211 62.100 0.041 0.000 1.152 339 T CB 1.275 70.171 68.868 0.047 0.000 0.914 339 T HN 0.285 nan 8.240 nan 0.000 0.539 340 E N 1.716 121.950 120.200 0.057 0.000 2.340 340 E HA 0.064 4.467 4.350 0.089 0.000 0.198 340 E C 0.758 177.410 176.600 0.086 0.000 0.961 340 E CA 0.150 56.599 56.400 0.082 0.000 0.905 340 E CB 0.595 30.341 29.700 0.078 0.000 0.884 340 E HN 0.549 nan 8.360 nan 0.000 0.491 341 Q N 0.289 120.135 119.800 0.076 0.000 2.292 341 Q HA 0.430 4.824 4.340 0.089 0.000 0.270 341 Q C -0.541 175.543 176.000 0.139 0.000 1.024 341 Q CA -0.619 55.238 55.803 0.090 0.000 0.768 341 Q CB 1.773 30.568 28.738 0.095 0.000 1.250 341 Q HN 0.132 nan 8.270 nan 0.000 0.447 342 G N 3.128 111.985 108.800 0.095 0.000 2.543 342 G HA2 0.586 4.599 3.960 0.089 0.000 0.267 342 G HA3 0.586 4.599 3.960 0.089 0.000 0.267 342 G C -2.518 172.400 174.900 0.030 0.000 1.406 342 G CA -0.941 44.235 45.100 0.126 0.000 1.048 342 G HN 0.568 nan 8.290 nan 0.000 0.548 343 P HA 0.233 nan 4.420 nan 0.000 0.281 343 P C -0.881 176.257 177.300 -0.269 0.000 1.281 343 P CA -0.469 62.232 63.100 -0.665 0.000 0.811 343 P CB 1.098 32.052 31.700 -1.243 0.000 1.154 344 Q N -0.091 119.620 119.800 -0.148 0.000 2.417 344 Q HA 0.061 4.455 4.340 0.089 0.000 0.241 344 Q C 1.355 177.254 176.000 -0.169 0.000 1.008 344 Q CA -0.332 55.418 55.803 -0.088 0.000 0.901 344 Q CB 0.433 29.184 28.738 0.022 0.000 1.259 344 Q HN 0.205 nan 8.270 nan 0.000 0.489 345 V N 0.795 120.524 119.914 -0.308 0.000 2.392 345 V HA -0.232 3.942 4.120 0.089 0.000 0.249 345 V C 0.347 176.220 176.094 -0.370 0.000 1.059 345 V CA 2.731 64.771 62.300 -0.433 0.000 1.051 345 V CB -0.120 31.161 31.823 -0.904 0.000 0.658 345 V HN 0.994 nan 8.190 nan 0.000 0.455 346 D N -3.474 116.649 120.400 -0.462 0.000 2.692 346 D HA 0.116 4.810 4.640 0.089 0.000 0.303 346 D C 0.589 176.282 176.300 -1.012 0.000 1.278 346 D CA -0.070 53.581 54.000 -0.582 0.000 0.852 346 D CB 0.707 41.234 40.800 -0.455 0.000 1.375 346 D HN -0.006 nan 8.370 nan 0.000 0.453 347 E N -0.659 118.809 120.200 -1.220 0.000 2.110 347 E HA -0.144 4.260 4.350 0.089 0.000 0.193 347 E C 1.102 177.486 176.600 -0.359 0.000 0.988 347 E CA 1.640 57.467 56.400 -0.954 0.000 0.804 347 E CB -0.026 29.343 29.700 -0.552 0.000 0.745 347 E HN 0.525 nan 8.360 nan 0.000 0.458 348 T N 1.047 115.419 114.554 -0.303 0.000 2.746 348 T HA -0.155 4.249 4.350 0.089 0.000 0.267 348 T C 1.769 176.388 174.700 -0.133 0.000 1.039 348 T CA 1.091 63.087 62.100 -0.173 0.000 1.142 348 T CB -0.108 68.664 68.868 -0.160 0.000 0.866 348 T HN 0.152 nan 8.240 nan 0.000 0.444 349 Q N 0.007 119.693 119.800 -0.190 0.000 2.119 349 Q HA 0.022 4.415 4.340 0.089 0.000 0.201 349 Q C 2.065 178.048 176.000 -0.029 0.000 0.972 349 Q CA 0.954 56.689 55.803 -0.113 0.000 0.847 349 Q CB -0.644 27.973 28.738 -0.201 0.000 0.903 349 Q HN 0.535 nan 8.270 nan 0.000 0.433 350 F N 2.266 122.072 119.950 -0.240 0.000 2.065 350 F HA -0.249 4.331 4.527 0.089 0.000 0.298 350 F C 1.949 177.704 175.800 -0.075 0.000 1.112 350 F CA 1.545 59.456 58.000 -0.148 0.000 1.212 350 F CB -0.010 38.859 39.000 -0.219 0.000 0.975 350 F HN -0.066 nan 8.300 nan 0.000 0.476 351 K N 0.593 120.962 120.400 -0.052 0.000 2.057 351 K HA -0.179 4.195 4.320 0.089 0.000 0.207 351 K C 2.181 178.727 176.600 -0.090 0.000 1.049 351 K CA 1.340 57.556 56.287 -0.118 0.000 0.931 351 K CB -0.652 31.828 32.500 -0.034 0.000 0.714 351 K HN 0.313 nan 8.250 nan 0.000 0.440 352 K N 0.749 121.120 120.400 -0.049 0.000 2.063 352 K HA -0.049 4.325 4.320 0.089 0.000 0.208 352 K C 2.187 178.785 176.600 -0.004 0.000 1.048 352 K CA 1.056 57.336 56.287 -0.012 0.000 0.928 352 K CB -0.075 32.425 32.500 0.002 0.000 0.713 352 K HN 0.036 nan 8.250 nan 0.000 0.442 353 I N 0.838 121.383 120.570 -0.041 0.000 2.315 353 I HA -0.274 3.950 4.170 0.089 0.000 0.248 353 I C 2.030 178.161 176.117 0.024 0.000 1.117 353 I CA 0.931 62.211 61.300 -0.033 0.000 1.404 353 I CB -0.150 37.825 38.000 -0.042 0.000 1.071 353 I HN 0.156 nan 8.210 nan 0.000 0.419 354 L N 0.403 121.573 121.223 -0.088 0.000 2.083 354 L HA -0.126 4.268 4.340 0.089 0.000 0.209 354 L C 2.672 179.548 176.870 0.010 0.000 1.083 354 L CA 1.546 56.333 54.840 -0.087 0.000 0.752 354 L CB -1.086 40.828 42.059 -0.242 0.000 0.899 354 L HN 0.312 nan 8.230 nan 0.000 0.433 355 G N -1.037 107.774 108.800 0.018 0.000 2.408 355 G HA2 -0.336 3.678 3.960 0.089 0.000 0.217 355 G HA3 -0.336 3.678 3.960 0.089 0.000 0.217 355 G C 1.521 176.484 174.900 0.104 0.000 1.150 355 G CA 0.692 45.818 45.100 0.044 0.000 0.776 355 G HN 0.425 nan 8.290 nan 0.000 0.542 356 Y N 0.949 121.242 120.300 -0.012 0.000 2.242 356 Y HA 0.002 4.605 4.550 0.090 0.000 0.291 356 Y C 2.487 178.402 175.900 0.025 0.000 1.137 356 Y CA 1.165 59.262 58.100 -0.006 0.000 1.181 356 Y CB -0.058 38.401 38.460 -0.001 0.000 0.989 356 Y HN 0.163 nan 8.280 nan 0.000 0.527 357 I N 0.542 121.295 120.570 0.306 0.000 2.286 357 I HA -0.316 3.907 4.170 0.089 0.000 0.248 357 I C 2.180 178.406 176.117 0.181 0.000 1.115 357 I CA 1.834 63.322 61.300 0.314 0.000 1.392 357 I CB -0.461 37.701 38.000 0.269 0.000 1.065 357 I HN 0.340 nan 8.210 nan 0.000 0.418 358 N N 0.067 118.820 118.700 0.088 0.000 2.120 358 N HA -0.170 4.624 4.740 0.089 0.000 0.188 358 N C 1.687 177.183 175.510 -0.023 0.000 1.024 358 N CA 1.805 54.880 53.050 0.041 0.000 0.852 358 N CB 0.082 38.582 38.487 0.022 0.000 1.003 358 N HN 0.149 nan 8.380 nan 0.000 0.424 359 T N -1.211 113.294 114.554 -0.081 0.000 2.788 359 T HA -0.042 4.361 4.350 0.089 0.000 0.268 359 T C 1.750 176.288 174.700 -0.270 0.000 1.044 359 T CA 1.177 63.185 62.100 -0.154 0.000 1.139 359 T CB -0.771 67.995 68.868 -0.171 0.000 0.867 359 T HN 0.455 nan 8.240 nan 0.000 0.454 360 G N 1.735 110.284 108.800 -0.418 0.000 2.418 360 G HA2 -0.202 3.812 3.960 0.089 0.000 0.217 360 G HA3 -0.202 3.812 3.960 0.089 0.000 0.217 360 G C 1.609 176.234 174.900 -0.458 0.000 1.158 360 G CA 0.719 45.355 45.100 -0.773 0.000 0.771 360 G HN 0.436 nan 8.290 nan 0.000 0.545 361 K N 0.026 120.378 120.400 -0.080 0.000 2.057 361 K HA -0.020 4.354 4.320 0.089 0.000 0.206 361 K C 2.738 179.329 176.600 -0.015 0.000 1.050 361 K CA 1.088 57.418 56.287 0.071 0.000 0.935 361 K CB -0.103 32.480 32.500 0.139 0.000 0.715 361 K HN 0.159 nan 8.250 nan 0.000 0.439 362 Q N 1.017 120.788 119.800 -0.048 0.000 2.124 362 Q HA -0.167 4.227 4.340 0.089 0.000 0.202 362 Q C 1.439 177.398 176.000 -0.068 0.000 0.977 362 Q CA 1.381 57.155 55.803 -0.048 0.000 0.850 362 Q CB -0.066 28.643 28.738 -0.049 0.000 0.901 362 Q HN 0.488 nan 8.270 nan 0.000 0.429 363 E N -0.573 119.558 120.200 -0.115 0.000 2.502 363 E HA 0.079 4.483 4.350 0.089 0.000 0.194 363 E C 0.670 177.210 176.600 -0.100 0.000 1.062 363 E CA 0.361 56.690 56.400 -0.118 0.000 0.867 363 E CB 0.203 29.805 29.700 -0.163 0.000 0.888 363 E HN 0.529 nan 8.360 nan 0.000 0.510 364 G N 1.001 109.753 108.800 -0.080 0.000 2.176 364 G HA2 -0.267 3.747 3.960 0.089 0.000 0.232 364 G HA3 -0.267 3.747 3.960 0.089 0.000 0.232 364 G C 0.348 175.228 174.900 -0.034 0.000 0.986 364 G CA -0.090 44.984 45.100 -0.043 0.000 0.643 364 G HN 0.440 nan 8.290 nan 0.000 0.522 365 A N 0.155 122.920 122.820 -0.091 0.000 2.407 365 A HA 0.605 4.979 4.320 0.089 0.000 0.248 365 A C 0.632 178.324 177.584 0.180 0.000 1.082 365 A CA 0.678 52.691 52.037 -0.039 0.000 0.785 365 A CB 0.418 19.210 19.000 -0.346 0.000 1.020 365 A HN 0.651 nan 8.150 nan 0.000 0.489 366 K N 2.258 122.795 120.400 0.229 0.000 2.316 366 K HA 0.312 4.685 4.320 0.089 0.000 0.289 366 K C -0.788 175.974 176.600 0.270 0.000 1.070 366 K CA -0.462 55.955 56.287 0.216 0.000 0.928 366 K CB 0.238 32.826 32.500 0.147 0.000 1.039 366 K HN 0.565 nan 8.250 nan 0.000 0.480 367 L N 6.557 127.882 121.223 0.169 0.000 2.385 367 L HA 0.126 4.519 4.340 0.089 0.000 0.281 367 L C 0.208 177.025 176.870 -0.087 0.000 1.106 367 L CA 0.426 55.197 54.840 -0.114 0.000 0.856 367 L CB 0.498 42.482 42.059 -0.125 0.000 1.186 367 L HN 0.841 nan 8.230 nan 0.000 0.453 368 L N 4.721 125.872 121.223 -0.120 0.000 2.354 368 L HA 0.190 4.584 4.340 0.089 0.000 0.212 368 L C 0.488 177.316 176.870 -0.070 0.000 1.091 368 L CA 0.338 55.144 54.840 -0.057 0.000 0.828 368 L CB -0.041 42.006 42.059 -0.020 0.000 0.973 368 L HN 0.846 nan 8.230 nan 0.000 0.461 369 C N -3.495 115.738 119.300 -0.111 0.000 3.275 369 C HA 0.726 5.239 4.460 0.089 0.000 0.340 369 C C 0.668 175.598 174.990 -0.099 0.000 1.366 369 C CA -0.651 58.319 59.018 -0.081 0.000 1.227 369 C CB 0.802 28.511 27.740 -0.051 0.000 1.512 369 C HN 0.620 nan 8.230 nan 0.000 0.461 370 G N 0.736 109.499 108.800 -0.061 0.000 2.566 370 G HA2 0.349 4.362 3.960 0.089 0.000 0.280 370 G HA3 0.349 4.362 3.960 0.089 0.000 0.280 370 G C 1.340 176.200 174.900 -0.065 0.000 1.225 370 G CA 2.401 47.475 45.100 -0.042 0.000 0.966 370 G HN 3.334 nan 8.290 nan 0.000 0.560 371 G N -2.286 106.481 108.800 -0.056 0.000 2.195 371 G HA2 0.423 4.437 3.960 0.089 0.000 0.224 371 G HA3 0.423 4.437 3.960 0.089 0.000 0.224 371 G C 1.445 176.343 174.900 -0.003 0.000 0.990 371 G CA 1.013 46.082 45.100 -0.052 0.000 0.639 371 G HN 2.569 nan 8.290 nan 0.000 0.514 372 G N -0.983 107.823 108.800 0.010 0.000 3.022 372 G HA2 0.674 4.687 3.960 0.089 0.000 0.284 372 G HA3 0.674 4.687 3.960 0.089 0.000 0.284 372 G C -0.355 174.574 174.900 0.050 0.000 1.375 372 G CA -0.799 44.312 45.100 0.018 0.000 0.902 372 G HN 0.574 nan 8.290 nan 0.000 0.538 373 I N 1.107 121.720 120.570 0.071 0.000 2.634 373 I HA 0.251 4.475 4.170 0.089 0.000 0.284 373 I C 1.427 177.642 176.117 0.163 0.000 1.124 373 I CA -0.005 61.401 61.300 0.176 0.000 1.417 373 I CB 1.766 39.905 38.000 0.231 0.000 1.396 373 I HN 0.558 nan 8.210 nan 0.000 0.571 374 A N 5.069 128.018 122.820 0.215 0.000 2.252 374 A HA 0.669 5.043 4.320 0.089 0.000 0.213 374 A C 0.673 178.292 177.584 0.057 0.000 1.188 374 A CA 0.581 52.692 52.037 0.123 0.000 0.863 374 A CB 0.157 19.237 19.000 0.133 0.000 0.893 374 A HN 0.795 nan 8.150 nan 0.000 0.495 375 A N -1.142 121.752 122.820 0.122 0.000 2.608 375 A HA 0.531 4.905 4.320 0.089 0.000 0.292 375 A C -0.644 177.002 177.584 0.104 0.000 1.066 375 A CA -0.232 51.829 52.037 0.040 0.000 0.676 375 A CB 0.275 19.206 19.000 -0.113 0.000 1.277 375 A HN -0.045 nan 8.150 nan 0.000 0.413 376 D N -0.086 120.344 120.400 0.049 0.000 2.323 376 D HA 0.025 4.719 4.640 0.089 0.000 0.209 376 D C 0.591 176.908 176.300 0.029 0.000 0.973 376 D CA 0.955 54.987 54.000 0.053 0.000 0.874 376 D CB 0.402 41.219 40.800 0.029 0.000 0.930 376 D HN 0.471 nan 8.370 nan 0.000 0.521 377 R N 0.031 120.544 120.500 0.022 0.000 2.562 377 R HA 0.466 4.860 4.340 0.089 0.000 0.298 377 R C -0.056 176.254 176.300 0.017 0.000 0.961 377 R CA -0.014 56.074 56.100 -0.019 0.000 0.881 377 R CB 1.528 31.818 30.300 -0.015 0.000 1.159 377 R HN 0.061 nan 8.270 nan 0.000 0.450 378 G N 2.292 110.926 108.800 -0.276 0.000 2.746 378 G HA2 -0.273 3.741 3.960 0.089 0.000 0.685 378 G HA3 -0.273 3.741 3.960 0.089 0.000 0.685 378 G C -0.948 173.442 174.900 -0.850 0.000 1.350 378 G CA -0.473 44.255 45.100 -0.620 0.000 0.837 378 G HN 0.675 nan 8.290 nan 0.000 0.564 379 Y N -0.117 119.710 120.300 -0.788 0.000 2.880 379 Y HA 0.496 5.100 4.550 0.089 0.000 0.386 379 Y C 0.702 176.293 175.900 -0.515 0.000 1.172 379 Y CA -0.751 56.745 58.100 -1.008 0.000 1.770 379 Y CB -0.076 37.923 38.460 -0.767 0.000 1.809 379 Y HN 0.323 nan 8.280 nan 0.000 0.472 380 F N 1.605 121.544 119.950 -0.018 0.000 2.411 380 F HA 0.441 5.022 4.527 0.090 0.000 0.350 380 F C 0.198 176.188 175.800 0.318 0.000 1.114 380 F CA -0.728 57.352 58.000 0.135 0.000 1.135 380 F CB 0.654 39.677 39.000 0.038 0.000 1.120 380 F HN 0.056 nan 8.300 nan 0.000 0.495 381 I N 2.924 123.745 120.570 0.418 0.000 2.474 381 I HA 0.238 4.461 4.170 0.089 0.000 0.294 381 I C -0.385 175.855 176.117 0.205 0.000 1.005 381 I CA -0.984 60.490 61.300 0.290 0.000 1.113 381 I CB 1.798 39.925 38.000 0.212 0.000 1.289 381 I HN 0.532 nan 8.210 nan 0.000 0.436 382 Q N 6.091 125.978 119.800 0.144 0.000 2.337 382 Q HA 0.161 4.555 4.340 0.089 0.000 0.270 382 Q C -2.300 173.764 176.000 0.107 0.000 1.002 382 Q CA -1.533 54.326 55.803 0.094 0.000 0.888 382 Q CB 0.053 28.822 28.738 0.051 0.000 1.222 382 Q HN 0.261 nan 8.270 nan 0.000 0.400 383 P HA -0.028 nan 4.420 nan 0.000 0.262 383 P C -1.091 176.307 177.300 0.164 0.000 1.199 383 P CA 0.499 63.685 63.100 0.143 0.000 0.763 383 P CB 0.658 32.240 31.700 -0.197 0.000 0.790 384 T N 2.829 117.544 114.554 0.268 0.000 2.856 384 T HA 0.506 4.909 4.350 0.089 0.000 0.283 384 T C -0.465 174.294 174.700 0.098 0.000 1.008 384 T CA -0.451 61.696 62.100 0.079 0.000 0.997 384 T CB 1.120 69.977 68.868 -0.019 0.000 0.992 384 T HN -0.056 nan 8.240 nan 0.000 0.454 385 V N 3.277 123.163 119.914 -0.047 0.000 2.531 385 V HA 0.548 4.721 4.120 0.089 0.000 0.301 385 V C -1.108 174.889 176.094 -0.161 0.000 1.034 385 V CA -0.907 61.391 62.300 -0.003 0.000 0.865 385 V CB 1.477 33.344 31.823 0.074 0.000 0.995 385 V HN 0.844 nan 8.190 nan 0.000 0.424 386 F N 2.203 122.188 119.950 0.058 0.000 2.458 386 F HA 0.771 5.351 4.527 0.089 0.000 0.336 386 F C 0.889 176.719 175.800 0.050 0.000 1.114 386 F CA -0.291 57.732 58.000 0.038 0.000 0.987 386 F CB 2.142 41.145 39.000 0.006 0.000 1.130 386 F HN 0.622 nan 8.300 nan 0.000 0.458 387 G N 0.791 109.756 108.800 0.275 0.000 2.509 387 G HA2 0.369 4.382 3.960 0.089 0.000 0.328 387 G HA3 0.369 4.382 3.960 0.089 0.000 0.328 387 G C -0.631 174.409 174.900 0.233 0.000 1.194 387 G CA -0.663 44.585 45.100 0.247 0.000 0.967 387 G HN 0.687 nan 8.290 nan 0.000 0.488 388 D N -1.149 119.410 120.400 0.265 0.000 2.751 388 D HA -0.164 4.529 4.640 0.089 0.000 0.233 388 D C 0.724 177.057 176.300 0.055 0.000 1.149 388 D CA 0.687 54.760 54.000 0.121 0.000 0.682 388 D CB -1.394 39.455 40.800 0.082 0.000 1.068 388 D HN 0.221 nan 8.370 nan 0.000 0.429 389 V N 0.531 120.475 119.914 0.050 0.000 2.811 389 V HA 0.046 4.220 4.120 0.089 0.000 0.302 389 V C 0.955 177.027 176.094 -0.038 0.000 1.063 389 V CA 0.164 62.449 62.300 -0.026 0.000 1.088 389 V CB 1.590 33.381 31.823 -0.052 0.000 0.982 389 V HN 0.056 nan 8.190 nan 0.000 0.485 390 Q N 1.701 121.469 119.800 -0.053 0.000 2.348 390 Q HA 0.317 4.710 4.340 0.089 0.000 0.271 390 Q C 0.159 176.141 176.000 -0.029 0.000 1.067 390 Q CA -0.790 54.996 55.803 -0.028 0.000 0.839 390 Q CB 1.865 30.586 28.738 -0.028 0.000 1.354 390 Q HN 0.673 nan 8.270 nan 0.000 0.447 391 D N 1.208 121.615 120.400 0.012 0.000 2.182 391 D HA -0.112 4.581 4.640 0.089 0.000 0.201 391 D C 1.592 177.892 176.300 -0.000 0.000 0.986 391 D CA 1.491 55.507 54.000 0.027 0.000 0.847 391 D CB -0.083 40.759 40.800 0.070 0.000 0.942 391 D HN 0.834 nan 8.370 nan 0.000 0.467 392 G N -0.021 108.772 108.800 -0.013 0.000 2.484 392 G HA2 -0.071 3.943 3.960 0.089 0.000 0.218 392 G HA3 -0.071 3.943 3.960 0.089 0.000 0.218 392 G C 0.784 175.655 174.900 -0.048 0.000 1.130 392 G CA -0.116 44.970 45.100 -0.024 0.000 0.784 392 G HN 0.181 nan 8.290 nan 0.000 0.543 393 M N 0.785 120.341 119.600 -0.073 0.000 2.252 393 M HA 0.106 4.639 4.480 0.089 0.000 0.333 393 M C 1.853 178.077 176.300 -0.125 0.000 1.111 393 M CA -0.028 55.200 55.300 -0.120 0.000 1.140 393 M CB 0.781 33.278 32.600 -0.172 0.000 1.538 393 M HN -0.081 nan 8.290 nan 0.000 0.448 394 T N 2.564 117.027 114.554 -0.152 0.000 2.720 394 T HA -0.124 4.280 4.350 0.089 0.000 0.268 394 T C 1.502 176.106 174.700 -0.160 0.000 1.037 394 T CA 1.713 63.734 62.100 -0.132 0.000 1.144 394 T CB -0.448 68.335 68.868 -0.142 0.000 0.864 394 T HN 0.762 nan 8.240 nan 0.000 0.444 395 I N -0.606 119.758 120.570 -0.344 0.000 3.176 395 I HA 0.197 4.420 4.170 0.089 0.000 0.275 395 I C 2.094 178.153 176.117 -0.097 0.000 1.298 395 I CA 0.798 61.855 61.300 -0.405 0.000 1.445 395 I CB -0.332 37.194 38.000 -0.791 0.000 1.075 395 I HN 0.074 nan 8.210 nan 0.000 0.482 396 A N 0.893 123.653 122.820 -0.099 0.000 2.348 396 A HA 0.245 4.619 4.320 0.089 0.000 0.224 396 A C 2.046 179.624 177.584 -0.010 0.000 1.227 396 A CA -0.037 51.968 52.037 -0.055 0.000 0.885 396 A CB -0.009 18.947 19.000 -0.073 0.000 0.933 396 A HN 0.422 nan 8.150 nan 0.000 0.506 397 K N -0.593 119.807 120.400 -0.000 0.000 2.424 397 K HA 0.150 4.524 4.320 0.089 0.000 0.198 397 K C 0.359 176.978 176.600 0.030 0.000 1.190 397 K CA -0.011 56.285 56.287 0.016 0.000 0.935 397 K CB 0.772 33.275 32.500 0.006 0.000 1.087 397 K HN 0.426 nan 8.250 nan 0.000 0.524 398 E N 2.398 122.637 120.200 0.064 0.000 2.197 398 E HA 0.047 4.451 4.350 0.089 0.000 0.281 398 E C -1.210 175.414 176.600 0.041 0.000 0.995 398 E CA -0.220 56.226 56.400 0.077 0.000 0.808 398 E CB 1.256 31.037 29.700 0.135 0.000 1.093 398 E HN -0.097 nan 8.360 nan 0.000 0.394 399 E N 3.999 124.138 120.200 -0.102 0.000 2.152 399 E HA 0.110 4.514 4.350 0.089 0.000 0.285 399 E C 0.169 176.511 176.600 -0.430 0.000 1.043 399 E CA -0.173 56.016 56.400 -0.351 0.000 0.839 399 E CB 0.516 29.883 29.700 -0.554 0.000 1.069 399 E HN 0.601 nan 8.360 nan 0.000 0.399 400 I N 1.778 122.022 120.570 -0.544 0.000 3.956 400 I HA 0.333 4.556 4.170 0.089 0.000 0.333 400 I C -0.097 175.933 176.117 -0.146 0.000 1.302 400 I CA -0.314 60.729 61.300 -0.428 0.000 1.122 400 I CB -0.566 36.924 38.000 -0.849 0.000 1.013 400 I HN 0.451 nan 8.210 nan 0.000 0.405 401 F N 1.697 121.568 119.950 -0.131 0.000 2.969 401 F HA -0.077 4.503 4.527 0.089 0.000 0.273 401 F C 0.859 176.628 175.800 -0.052 0.000 0.986 401 F CA 0.513 58.487 58.000 -0.043 0.000 0.926 401 F CB -1.673 37.362 39.000 0.059 0.000 0.887 401 F HN 0.461 nan 8.300 nan 0.000 0.816 402 G N -0.198 108.584 108.800 -0.031 0.000 2.725 402 G HA2 0.695 4.709 3.960 0.089 0.000 0.288 402 G HA3 0.695 4.709 3.960 0.089 0.000 0.288 402 G C -2.871 171.998 174.900 -0.052 0.000 1.399 402 G CA -1.252 43.837 45.100 -0.019 0.000 0.859 402 G HN -0.148 nan 8.290 nan 0.000 0.479 403 P HA 0.216 nan 4.420 nan 0.000 0.232 403 P C -0.589 176.750 177.300 0.066 0.000 1.738 403 P CA 0.003 63.167 63.100 0.107 0.000 0.948 403 P CB 0.093 31.985 31.700 0.320 0.000 1.943 404 V N 2.637 122.486 119.914 -0.107 0.000 2.447 404 V HA 0.337 4.510 4.120 0.089 0.000 0.292 404 V C 0.244 176.292 176.094 -0.076 0.000 1.021 404 V CA -0.680 61.638 62.300 0.029 0.000 0.850 404 V CB 2.039 34.014 31.823 0.254 0.000 1.005 404 V HN 0.271 nan 8.190 nan 0.000 0.426 405 M N 4.109 123.650 119.600 -0.099 0.000 2.264 405 M HA 0.593 5.127 4.480 0.089 0.000 0.352 405 M C -0.835 175.518 176.300 0.088 0.000 1.173 405 M CA -0.300 54.936 55.300 -0.106 0.000 1.075 405 M CB 1.428 33.948 32.600 -0.134 0.000 1.621 405 M HN 0.632 nan 8.290 nan 0.000 0.457 406 Q N 5.065 124.894 119.800 0.049 0.000 2.333 406 Q HA 0.565 4.959 4.340 0.089 0.000 0.265 406 Q C -1.265 174.743 176.000 0.013 0.000 0.989 406 Q CA 0.026 55.870 55.803 0.068 0.000 0.842 406 Q CB 1.827 30.566 28.738 0.001 0.000 1.262 406 Q HN 0.715 nan 8.270 nan 0.000 0.451 407 I N 4.237 124.850 120.570 0.071 0.000 2.355 407 I HA 0.340 4.563 4.170 0.089 0.000 0.288 407 I C -0.910 175.277 176.117 0.116 0.000 0.999 407 I CA -0.780 60.566 61.300 0.077 0.000 1.163 407 I CB 0.732 38.802 38.000 0.118 0.000 1.316 407 I HN 0.331 nan 8.210 nan 0.000 0.454 408 L N 6.672 127.893 121.223 -0.003 0.000 2.334 408 L HA 0.522 4.916 4.340 0.089 0.000 0.272 408 L C -0.028 176.973 176.870 0.217 0.000 1.020 408 L CA -0.450 54.394 54.840 0.005 0.000 0.812 408 L CB 1.297 43.155 42.059 -0.335 0.000 1.264 408 L HN 0.443 nan 8.230 nan 0.000 0.439 409 K N 1.873 122.369 120.400 0.160 0.000 2.182 409 K HA 0.677 5.050 4.320 0.089 0.000 0.262 409 K C -1.418 175.337 176.600 0.259 0.000 0.957 409 K CA -0.509 55.843 56.287 0.110 0.000 0.842 409 K CB 1.258 33.555 32.500 -0.338 0.000 1.099 409 K HN 0.513 nan 8.250 nan 0.000 0.438 410 F N 1.052 121.071 119.950 0.115 0.000 2.629 410 F HA 0.477 5.058 4.527 0.090 0.000 0.316 410 F C 0.269 176.102 175.800 0.055 0.000 1.081 410 F CA -0.937 57.124 58.000 0.102 0.000 0.954 410 F CB 1.613 40.698 39.000 0.142 0.000 1.337 410 F HN 0.488 nan 8.300 nan 0.000 0.474 411 K N -0.056 120.457 120.400 0.188 0.000 2.266 411 K HA 0.201 4.575 4.320 0.089 0.000 0.209 411 K C 0.244 176.932 176.600 0.148 0.000 1.065 411 K CA 1.030 57.341 56.287 0.040 0.000 0.946 411 K CB 0.274 32.803 32.500 0.049 0.000 1.069 411 K HN 0.906 nan 8.250 nan 0.000 0.472 412 T N -2.096 112.627 114.554 0.281 0.000 2.940 412 T HA 0.260 4.664 4.350 0.089 0.000 0.288 412 T C 1.123 175.989 174.700 0.277 0.000 1.033 412 T CA -0.844 61.393 62.100 0.229 0.000 1.033 412 T CB 1.510 70.442 68.868 0.107 0.000 1.079 412 T HN 0.189 nan 8.240 nan 0.000 0.496 413 I N 0.447 121.122 120.570 0.175 0.000 2.315 413 I HA -0.089 4.135 4.170 0.089 0.000 0.248 413 I C 2.098 178.261 176.117 0.077 0.000 1.117 413 I CA 1.514 62.880 61.300 0.110 0.000 1.404 413 I CB -0.023 38.003 38.000 0.042 0.000 1.071 413 I HN 0.771 nan 8.210 nan 0.000 0.419 414 E N 0.613 120.853 120.200 0.067 0.000 2.106 414 E HA -0.271 4.133 4.350 0.089 0.000 0.192 414 E C 1.967 178.581 176.600 0.024 0.000 0.984 414 E CA 1.326 57.777 56.400 0.085 0.000 0.806 414 E CB -0.220 29.516 29.700 0.060 0.000 0.750 414 E HN 0.557 nan 8.360 nan 0.000 0.458 415 E N 0.525 120.737 120.200 0.019 0.000 2.047 415 E HA -0.164 4.239 4.350 0.089 0.000 0.191 415 E C 2.105 178.623 176.600 -0.136 0.000 0.987 415 E CA 1.103 57.498 56.400 -0.008 0.000 0.799 415 E CB -0.049 29.693 29.700 0.071 0.000 0.752 415 E HN 0.170 nan 8.360 nan 0.000 0.449 416 V N 0.552 120.297 119.914 -0.281 0.000 2.407 416 V HA -0.199 3.975 4.120 0.089 0.000 0.248 416 V C 2.360 178.138 176.094 -0.527 0.000 1.055 416 V CA 1.414 63.311 62.300 -0.671 0.000 1.049 416 V CB -0.019 31.005 31.823 -1.332 0.000 0.662 416 V HN 0.228 nan 8.190 nan 0.000 0.455 417 V N 0.654 120.396 119.914 -0.286 0.000 2.287 417 V HA -0.199 3.975 4.120 0.089 0.000 0.248 417 V C 2.655 178.632 176.094 -0.195 0.000 1.053 417 V CA 2.346 64.519 62.300 -0.210 0.000 1.027 417 V CB -1.376 30.384 31.823 -0.105 0.000 0.646 417 V HN 0.642 nan 8.190 nan 0.000 0.447 418 G N -0.747 107.967 108.800 -0.145 0.000 2.418 418 G HA2 -0.243 3.770 3.960 0.089 0.000 0.217 418 G HA3 -0.243 3.770 3.960 0.089 0.000 0.217 418 G C 1.751 176.581 174.900 -0.116 0.000 1.158 418 G CA 0.745 45.782 45.100 -0.104 0.000 0.771 418 G HN 0.425 nan 8.290 nan 0.000 0.545 419 R N 0.357 120.755 120.500 -0.169 0.000 2.081 419 R HA 0.052 4.446 4.340 0.089 0.000 0.235 419 R C 3.022 179.228 176.300 -0.158 0.000 1.131 419 R CA 1.141 57.163 56.100 -0.131 0.000 0.960 419 R CB -0.322 29.893 30.300 -0.142 0.000 0.856 419 R HN 0.354 nan 8.270 nan 0.000 0.436 420 A N 1.254 123.843 122.820 -0.386 0.000 1.930 420 A HA -0.136 4.238 4.320 0.089 0.000 0.217 420 A C 1.631 179.161 177.584 -0.091 0.000 1.175 420 A CA 1.376 53.256 52.037 -0.261 0.000 0.627 420 A CB -0.291 18.485 19.000 -0.373 0.000 0.815 420 A HN 0.228 nan 8.150 nan 0.000 0.443 421 N N 0.346 118.980 118.700 -0.110 0.000 2.409 421 N HA -0.064 4.730 4.740 0.089 0.000 0.179 421 N C 0.430 175.917 175.510 -0.038 0.000 1.032 421 N CA 0.354 53.361 53.050 -0.071 0.000 0.898 421 N CB -0.448 37.986 38.487 -0.087 0.000 0.971 421 N HN 0.388 nan 8.380 nan 0.000 0.441 422 N N 1.251 119.935 118.700 -0.026 0.000 2.605 422 N HA 0.022 4.816 4.740 0.089 0.000 0.282 422 N C -0.975 174.546 175.510 0.018 0.000 1.206 422 N CA 0.227 53.275 53.050 -0.003 0.000 1.074 422 N CB -0.214 38.276 38.487 0.005 0.000 1.434 422 N HN -0.021 nan 8.380 nan 0.000 0.506 427 L N 0.577 121.761 121.223 -0.065 0.000 2.095 427 L HA 0.735 5.129 4.340 0.089 0.000 0.204 427 L C 1.133 177.898 176.870 -0.176 0.000 1.080 427 L CA 2.274 57.031 54.840 -0.138 0.000 0.759 427 L CB -0.033 42.026 42.059 0.000 0.000 0.914 427 L HN 0.625 nan 8.230 nan 0.000 0.439 428 A N -2.213 120.577 122.820 -0.051 0.000 2.599 428 A HA 0.882 5.255 4.320 0.089 0.000 0.290 428 A C -1.460 176.120 177.584 -0.007 0.000 1.101 428 A CA -0.095 51.869 52.037 -0.121 0.000 0.674 428 A CB 0.791 19.788 19.000 -0.006 0.000 1.277 428 A HN 0.492 nan 8.150 nan 0.000 0.419 429 A N -1.061 121.726 122.820 -0.055 0.000 2.586 429 A HA 1.021 5.394 4.320 0.089 0.000 0.291 429 A C -0.668 177.018 177.584 0.170 0.000 1.062 429 A CA 0.112 52.220 52.037 0.118 0.000 0.666 429 A CB 0.577 19.595 19.000 0.031 0.000 1.281 429 A HN 2.700 nan 8.150 nan 0.000 0.421 430 A N -0.346 122.680 122.820 0.342 0.000 2.587 430 A HA 0.829 5.203 4.320 0.089 0.000 0.293 430 A C -1.439 176.355 177.584 0.350 0.000 1.087 430 A CA -0.479 51.802 52.037 0.407 0.000 0.692 430 A CB 1.554 21.009 19.000 0.759 0.000 1.291 430 A HN 1.841 nan 8.150 nan 0.000 0.407 431 V N 0.531 120.591 119.914 0.242 0.000 2.686 431 V HA 0.590 4.764 4.120 0.089 0.000 0.306 431 V C -1.578 174.575 176.094 0.099 0.000 1.065 431 V CA -0.304 62.128 62.300 0.221 0.000 0.894 431 V CB 1.569 33.460 31.823 0.112 0.000 1.004 431 V HN 0.714 nan 8.190 nan 0.000 0.424 432 F N 2.406 122.480 119.950 0.208 0.000 2.403 432 F HA 0.775 5.357 4.527 0.091 0.000 0.355 432 F C 0.303 176.221 175.800 0.196 0.000 1.119 432 F CA -0.198 57.936 58.000 0.223 0.000 1.007 432 F CB 2.084 41.224 39.000 0.233 0.000 1.194 432 F HN 0.551 nan 8.300 nan 0.000 0.443 433 T N 2.078 116.774 114.554 0.237 0.000 2.830 433 T HA 0.279 4.683 4.350 0.089 0.000 0.322 433 T C 0.022 174.806 174.700 0.139 0.000 1.501 433 T CA -0.666 61.548 62.100 0.191 0.000 1.036 433 T CB 1.544 70.505 68.868 0.155 0.000 1.379 433 T HN 0.646 nan 8.240 nan 0.000 0.493 434 K N 0.839 121.312 120.400 0.121 0.000 2.358 434 K HA 0.186 4.560 4.320 0.089 0.000 0.197 434 K C -0.327 176.312 176.600 0.064 0.000 1.025 434 K CA -0.048 56.291 56.287 0.087 0.000 1.104 434 K CB 0.302 32.851 32.500 0.082 0.000 0.855 434 K HN 0.488 nan 8.250 nan 0.000 0.531 435 D N 0.864 121.305 120.400 0.069 0.000 2.280 435 D HA 0.033 4.727 4.640 0.089 0.000 0.243 435 D C 0.859 177.188 176.300 0.050 0.000 1.129 435 D CA -0.296 53.736 54.000 0.054 0.000 0.848 435 D CB 1.140 41.972 40.800 0.054 0.000 1.107 435 D HN -0.161 nan 8.370 nan 0.000 0.471 436 L N 4.149 125.395 121.223 0.038 0.000 1.989 436 L HA -0.155 4.239 4.340 0.089 0.000 0.211 436 L C 1.252 178.149 176.870 0.044 0.000 1.071 436 L CA 2.013 56.874 54.840 0.035 0.000 0.749 436 L CB -0.404 41.670 42.059 0.027 0.000 0.890 436 L HN 0.512 nan 8.230 nan 0.000 0.431 437 D N -0.387 120.038 120.400 0.041 0.000 2.117 437 D HA -0.179 4.515 4.640 0.089 0.000 0.197 437 D C 2.210 178.557 176.300 0.079 0.000 0.987 437 D CA 1.400 55.430 54.000 0.050 0.000 0.829 437 D CB -0.092 40.722 40.800 0.023 0.000 0.961 437 D HN 0.392 nan 8.370 nan 0.000 0.460 438 K N 0.542 120.982 120.400 0.066 0.000 2.026 438 K HA -0.060 4.314 4.320 0.089 0.000 0.208 438 K C 2.144 178.827 176.600 0.138 0.000 1.048 438 K CA 1.213 57.560 56.287 0.099 0.000 0.929 438 K CB -0.125 32.426 32.500 0.085 0.000 0.713 438 K HN 0.034 nan 8.250 nan 0.000 0.439 439 A N 1.976 124.853 122.820 0.095 0.000 1.883 439 A HA -0.204 4.170 4.320 0.089 0.000 0.217 439 A C 1.839 179.461 177.584 0.062 0.000 1.186 439 A CA 1.760 53.840 52.037 0.071 0.000 0.624 439 A CB -0.489 18.539 19.000 0.046 0.000 0.822 439 A HN 0.231 nan 8.150 nan 0.000 0.444 440 N N -1.679 117.062 118.700 0.069 0.000 2.216 440 N HA -0.127 4.666 4.740 0.089 0.000 0.183 440 N C 1.569 177.122 175.510 0.072 0.000 1.017 440 N CA 1.546 54.627 53.050 0.053 0.000 0.861 440 N CB -0.565 37.951 38.487 0.048 0.000 0.986 440 N HN 0.694 nan 8.380 nan 0.000 0.428 441 Y N 1.459 121.753 120.300 -0.011 0.000 2.145 441 Y HA -0.055 4.549 4.550 0.090 0.000 0.286 441 Y C 2.130 178.013 175.900 -0.029 0.000 1.145 441 Y CA 1.348 59.438 58.100 -0.017 0.000 1.148 441 Y CB -0.338 38.117 38.460 -0.009 0.000 0.981 441 Y HN -0.056 nan 8.280 nan 0.000 0.507 442 L N -0.224 121.044 121.223 0.075 0.000 2.072 442 L HA -0.182 4.212 4.340 0.089 0.000 0.205 442 L C 2.782 179.589 176.870 -0.104 0.000 1.079 442 L CA 1.465 56.279 54.840 -0.043 0.000 0.752 442 L CB -0.766 41.328 42.059 0.058 0.000 0.906 442 L HN 0.374 nan 8.230 nan 0.000 0.436 443 S N -0.895 114.767 115.700 -0.064 0.000 2.419 443 S HA -0.284 4.240 4.470 0.089 0.000 0.233 443 S C 1.888 176.415 174.600 -0.122 0.000 1.016 443 S CA 1.399 59.547 58.200 -0.087 0.000 0.974 443 S CB -0.305 62.857 63.200 -0.064 0.000 0.786 443 S HN 0.535 nan 8.310 nan 0.000 0.492 444 Q N 1.100 120.816 119.800 -0.139 0.000 2.089 444 Q HA 0.170 4.564 4.340 0.089 0.000 0.195 444 Q C 2.268 178.144 176.000 -0.206 0.000 0.963 444 Q CA 0.972 56.681 55.803 -0.157 0.000 0.834 444 Q CB -0.533 28.119 28.738 -0.143 0.000 0.906 444 Q HN 0.660 nan 8.270 nan 0.000 0.452 445 A N 0.865 123.500 122.820 -0.307 0.000 1.969 445 A HA 0.038 4.412 4.320 0.089 0.000 0.218 445 A C 0.968 178.418 177.584 -0.224 0.000 1.169 445 A CA 0.314 52.154 52.037 -0.328 0.000 0.635 445 A CB -0.480 18.191 19.000 -0.549 0.000 0.810 445 A HN 0.398 nan 8.150 nan 0.000 0.445 446 L N 1.073 122.181 121.223 -0.193 0.000 2.477 446 L HA 0.032 4.426 4.340 0.089 0.000 0.272 446 L C 0.058 176.845 176.870 -0.139 0.000 1.157 446 L CA -0.125 54.624 54.840 -0.151 0.000 0.889 446 L CB 0.474 42.458 42.059 -0.126 0.000 1.158 446 L HN 0.417 nan 8.230 nan 0.000 0.473 447 Q N 3.919 123.646 119.800 -0.122 0.000 2.844 447 Q HA 0.461 4.855 4.340 0.089 0.000 0.235 447 Q C -0.275 175.657 176.000 -0.113 0.000 1.336 447 Q CA -0.269 55.465 55.803 -0.114 0.000 1.026 447 Q CB 0.647 29.328 28.738 -0.095 0.000 1.513 447 Q HN 0.690 nan 8.270 nan 0.000 0.577 448 A N -0.164 122.572 122.820 -0.141 0.000 2.498 448 A HA 0.701 5.074 4.320 0.089 0.000 0.298 448 A C 0.907 178.360 177.584 -0.219 0.000 1.075 448 A CA -0.445 51.493 52.037 -0.164 0.000 0.714 448 A CB 1.268 20.171 19.000 -0.162 0.000 1.299 448 A HN 0.543 nan 8.150 nan 0.000 0.407 449 G N -0.161 108.481 108.800 -0.264 0.000 2.422 449 G HA2 0.285 4.299 3.960 0.089 0.000 0.218 449 G HA3 0.285 4.299 3.960 0.089 0.000 0.218 449 G C 0.482 175.164 174.900 -0.363 0.000 1.140 449 G CA 1.601 46.509 45.100 -0.320 0.000 0.775 449 G HN 0.795 nan 8.290 nan 0.000 0.545 450 T N -0.178 114.117 114.554 -0.431 0.000 2.879 450 T HA 0.514 4.918 4.350 0.089 0.000 0.290 450 T C -1.135 173.155 174.700 -0.683 0.000 0.993 450 T CA -0.384 61.368 62.100 -0.581 0.000 0.975 450 T CB 2.679 71.111 68.868 -0.727 0.000 0.981 450 T HN -0.099 nan 8.240 nan 0.000 0.439 451 V N 3.910 123.474 119.914 -0.583 0.000 2.444 451 V HA 0.464 4.638 4.120 0.089 0.000 0.294 451 V C -0.728 175.118 176.094 -0.413 0.000 1.022 451 V CA -1.000 61.044 62.300 -0.426 0.000 0.850 451 V CB 1.398 33.086 31.823 -0.225 0.000 0.992 451 V HN 0.764 nan 8.190 nan 0.000 0.426 452 W N 3.512 124.727 121.300 -0.141 0.000 2.438 452 W HA 0.642 5.356 4.660 0.091 0.000 0.324 452 W C -0.580 175.854 176.519 -0.142 0.000 1.119 452 W CA -0.724 56.529 57.345 -0.155 0.000 1.221 452 W CB 1.902 31.236 29.460 -0.210 0.000 1.253 452 W HN 0.257 nan 8.180 nan 0.000 0.555 453 V N 4.755 124.711 119.914 0.070 0.000 2.350 453 V HA 0.129 4.303 4.120 0.089 0.000 0.285 453 V C 0.169 176.146 176.094 -0.195 0.000 1.014 453 V CA -0.884 61.371 62.300 -0.076 0.000 0.831 453 V CB 1.012 32.816 31.823 -0.030 0.000 1.000 453 V HN 0.675 nan 8.190 nan 0.000 0.433 454 N N 2.148 120.471 118.700 -0.629 0.000 2.741 454 N HA -0.173 4.621 4.740 0.089 0.000 0.250 454 N C -0.255 175.169 175.510 -0.144 0.000 1.115 454 N CA 1.282 53.920 53.050 -0.685 0.000 0.724 454 N CB -1.123 37.334 38.487 -0.050 0.000 1.090 454 N HN 1.044 nan 8.380 nan 0.000 0.558 455 C N -4.103 115.055 119.300 -0.237 0.000 3.272 455 C HA 0.824 5.338 4.460 0.089 0.000 0.363 455 C C -1.106 173.982 174.990 0.162 0.000 1.514 455 C CA -1.279 57.842 59.018 0.172 0.000 1.185 455 C CB 1.862 29.674 27.740 0.120 0.000 1.716 455 C HN 0.277 nan 8.230 nan 0.000 0.440 456 Y N -0.119 120.014 120.300 -0.277 0.000 2.565 456 Y HA 0.440 5.045 4.550 0.092 0.000 0.330 456 Y C -0.459 174.809 175.900 -1.053 0.000 1.150 456 Y CA 0.390 58.067 58.100 -0.705 0.000 1.055 456 Y CB 1.264 39.664 38.460 -0.099 0.000 1.337 456 Y HN 1.021 nan 8.280 nan 0.000 0.457 457 D N 1.921 121.048 120.400 -2.122 0.000 2.751 457 D HA -0.136 4.557 4.640 0.089 0.000 0.233 457 D C -0.917 174.948 176.300 -0.724 0.000 1.149 457 D CA 1.015 54.369 54.000 -1.075 0.000 0.682 457 D CB -1.029 39.700 40.800 -0.118 0.000 1.068 457 D HN 0.154 nan 8.370 nan 0.000 0.429 458 V N 1.371 120.691 119.914 -0.991 0.000 2.320 458 V HA 0.340 4.513 4.120 0.089 0.000 0.265 458 V C 0.468 176.507 176.094 -0.092 0.000 1.048 458 V CA -0.250 61.879 62.300 -0.284 0.000 0.865 458 V CB 0.020 31.757 31.823 -0.142 0.000 1.043 458 V HN -0.017 nan 8.190 nan 0.000 0.474 459 F N 2.214 122.242 119.950 0.130 0.000 2.507 459 F HA 0.858 5.437 4.527 0.087 0.000 0.327 459 F C 0.798 176.626 175.800 0.047 0.000 1.068 459 F CA -0.567 57.505 58.000 0.120 0.000 0.965 459 F CB 2.187 41.245 39.000 0.097 0.000 1.192 459 F HN 0.498 nan 8.300 nan 0.000 0.476 460 G N -0.251 108.660 108.800 0.184 0.000 2.638 460 G HA2 0.515 4.528 3.960 0.089 0.000 0.302 460 G HA3 0.515 4.528 3.960 0.089 0.000 0.302 460 G C 0.015 174.848 174.900 -0.111 0.000 1.365 460 G CA -0.381 44.735 45.100 0.026 0.000 0.987 460 G HN 0.873 nan 8.290 nan 0.000 0.495 461 A N 1.008 123.689 122.820 -0.230 0.000 2.076 461 A HA -0.074 4.299 4.320 0.089 0.000 0.220 461 A C 2.145 179.201 177.584 -0.881 0.000 1.160 461 A CA 2.016 53.780 52.037 -0.454 0.000 0.653 461 A CB -0.134 18.612 19.000 -0.424 0.000 0.801 461 A HN 0.637 nan 8.150 nan 0.000 0.455 462 Q N -0.435 118.892 119.800 -0.787 0.000 2.424 462 Q HA 0.146 4.540 4.340 0.089 0.000 0.204 462 Q C 0.087 176.016 176.000 -0.118 0.000 0.933 462 Q CA 0.518 55.980 55.803 -0.568 0.000 0.929 462 Q CB -0.448 28.105 28.738 -0.309 0.000 1.037 462 Q HN 0.370 nan 8.270 nan 0.000 0.511 463 S N 3.428 119.077 115.700 -0.086 0.000 2.457 463 S HA 0.466 4.989 4.470 0.089 0.000 0.289 463 S C -2.415 172.196 174.600 0.018 0.000 1.163 463 S CA -1.145 57.060 58.200 0.009 0.000 1.078 463 S CB 1.402 64.616 63.200 0.023 0.000 0.987 463 S HN 0.100 nan 8.310 nan 0.000 0.482 464 P HA 0.279 nan 4.420 nan 0.000 0.269 464 P C -0.982 176.341 177.300 0.038 0.000 1.215 464 P CA -0.156 62.930 63.100 -0.023 0.000 0.780 464 P CB 0.297 31.835 31.700 -0.271 0.000 0.898 465 F N 1.334 121.203 119.950 -0.135 0.000 2.588 465 F HA 0.679 5.258 4.527 0.087 0.000 0.318 465 F C -0.367 175.401 175.800 -0.052 0.000 1.155 465 F CA 0.160 58.120 58.000 -0.066 0.000 0.967 465 F CB 1.715 40.733 39.000 0.030 0.000 1.236 465 F HN 0.541 nan 8.300 nan 0.000 0.455 466 G N 2.397 110.752 108.800 -0.742 0.000 2.387 466 G HA2 0.486 4.500 3.960 0.089 0.000 0.294 466 G HA3 0.486 4.500 3.960 0.089 0.000 0.294 466 G C -1.226 173.393 174.900 -0.468 0.000 1.509 466 G CA -0.165 44.636 45.100 -0.500 0.000 0.806 466 G HN 1.009 nan 8.290 nan 0.000 0.546 475 R N 0.082 120.554 120.500 -0.046 0.000 2.673 475 R HA 0.569 4.962 4.340 0.089 0.000 0.281 475 R C -0.975 175.333 176.300 0.013 0.000 0.991 475 R CA -0.638 55.438 56.100 -0.041 0.000 0.896 475 R CB 2.178 32.440 30.300 -0.064 0.000 1.201 475 R HN 0.724 nan 8.270 nan 0.000 0.457 476 E N 2.086 122.299 120.200 0.023 0.000 2.244 476 E HA 0.619 5.023 4.350 0.089 0.000 0.266 476 E C -0.330 176.235 176.600 -0.059 0.000 0.914 476 E CA -0.872 55.533 56.400 0.008 0.000 0.794 476 E CB 1.898 31.607 29.700 0.016 0.000 1.210 476 E HN 0.345 nan 8.360 nan 0.000 0.414 477 L N 0.106 121.298 121.223 -0.052 0.000 0.586 477 L HA -0.261 4.133 4.340 0.089 0.000 0.356 477 L C 0.648 177.608 176.870 0.149 0.000 0.969 477 L CA 0.743 55.581 54.840 -0.004 0.000 1.223 477 L CB -1.352 40.520 42.059 -0.312 0.000 0.020 477 L HN 1.001 nan 8.230 nan 0.000 0.091 478 G N 0.131 109.000 108.800 0.114 0.000 2.749 478 G HA2 -0.299 3.715 3.960 0.089 0.000 0.242 478 G HA3 -0.299 3.715 3.960 0.089 0.000 0.242 478 G C 0.425 175.426 174.900 0.169 0.000 1.364 478 G CA 0.903 46.139 45.100 0.226 0.000 0.888 478 G HN 1.145 nan 8.290 nan 0.000 0.566 479 E N -0.992 119.206 120.200 -0.003 0.000 2.153 479 E HA -0.115 4.288 4.350 0.089 0.000 0.194 479 E C 2.170 178.479 176.600 -0.485 0.000 0.988 479 E CA 1.716 57.759 56.400 -0.596 0.000 0.811 479 E CB -0.153 29.223 29.700 -0.539 0.000 0.746 479 E HN 0.632 nan 8.360 nan 0.000 0.466 480 Y N -0.201 120.018 120.300 -0.135 0.000 2.256 480 Y HA -0.114 4.511 4.550 0.125 0.000 0.288 480 Y C 2.447 178.286 175.900 -0.102 0.000 1.155 480 Y CA 1.066 59.107 58.100 -0.098 0.000 1.203 480 Y CB -0.649 37.779 38.460 -0.052 0.000 0.980 480 Y HN 0.156 nan 8.280 nan 0.000 0.530 481 G N -0.199 108.657 108.800 0.093 0.000 2.509 481 G HA2 -0.154 3.860 3.960 0.089 0.000 0.218 481 G HA3 -0.154 3.860 3.960 0.089 0.000 0.218 481 G C 1.495 176.406 174.900 0.018 0.000 1.124 481 G CA 0.693 45.843 45.100 0.083 0.000 0.776 481 G HN 0.387 nan 8.290 nan 0.000 0.547 482 L N -0.444 120.656 121.223 -0.204 0.000 2.179 482 L HA -0.023 4.371 4.340 0.089 0.000 0.208 482 L C 3.017 179.723 176.870 -0.274 0.000 1.096 482 L CA 0.607 55.203 54.840 -0.406 0.000 0.779 482 L CB -0.432 40.940 42.059 -1.144 0.000 0.922 482 L HN 0.242 nan 8.230 nan 0.000 0.443 483 Q N 0.476 120.166 119.800 -0.183 0.000 2.112 483 Q HA -0.220 4.174 4.340 0.089 0.000 0.206 483 Q C 2.394 178.348 176.000 -0.075 0.000 0.987 483 Q CA 1.775 57.543 55.803 -0.059 0.000 0.858 483 Q CB -0.354 28.373 28.738 -0.017 0.000 0.905 483 Q HN 0.569 nan 8.270 nan 0.000 0.420 484 A N -0.169 122.573 122.820 -0.131 0.000 2.119 484 A HA -0.111 4.263 4.320 0.089 0.000 0.217 484 A C 0.925 178.260 177.584 -0.415 0.000 1.153 484 A CA 0.797 52.667 52.037 -0.279 0.000 0.692 484 A CB -0.286 18.481 19.000 -0.388 0.000 0.799 484 A HN 0.412 nan 8.150 nan 0.000 0.458 485 Y N -0.408 119.851 120.300 -0.068 0.000 2.571 485 Y HA 0.263 4.865 4.550 0.085 0.000 0.275 485 Y C 0.371 176.270 175.900 -0.002 0.000 1.179 485 Y CA 0.057 58.130 58.100 -0.046 0.000 1.242 485 Y CB 0.519 38.935 38.460 -0.073 0.000 1.126 485 Y HN 0.071 nan 8.280 nan 0.000 0.524 486 T N 0.268 114.874 114.554 0.086 0.000 2.909 486 T HA 0.408 4.811 4.350 0.089 0.000 0.299 486 T C -0.772 173.972 174.700 0.074 0.000 1.073 486 T CA -0.967 61.203 62.100 0.117 0.000 0.999 486 T CB 1.933 70.897 68.868 0.160 0.000 1.098 486 T HN -0.077 nan 8.240 nan 0.000 0.477 487 K N 1.426 121.891 120.400 0.108 0.000 2.207 487 K HA 0.730 5.103 4.320 0.089 0.000 0.255 487 K C -1.084 175.593 176.600 0.127 0.000 0.941 487 K CA -0.816 55.524 56.287 0.088 0.000 0.825 487 K CB 2.130 34.684 32.500 0.090 0.000 1.119 487 K HN 0.238 nan 8.250 nan 0.000 0.430 488 V N 3.142 123.120 119.914 0.106 0.000 2.394 488 V HA 0.262 4.435 4.120 0.089 0.000 0.282 488 V C -0.257 175.867 176.094 0.050 0.000 1.031 488 V CA -0.642 61.739 62.300 0.135 0.000 0.881 488 V CB 1.216 33.115 31.823 0.127 0.000 0.982 488 V HN 0.643 nan 8.190 nan 0.000 0.451 489 K N 3.312 123.725 120.400 0.022 0.000 2.274 489 K HA 0.556 4.930 4.320 0.089 0.000 0.262 489 K C -0.682 175.850 176.600 -0.114 0.000 0.961 489 K CA -0.336 55.929 56.287 -0.036 0.000 0.833 489 K CB 1.535 34.021 32.500 -0.024 0.000 1.102 489 K HN 0.685 nan 8.250 nan 0.000 0.436 490 T N 2.934 117.397 114.554 -0.151 0.000 2.795 490 T HA 0.317 4.721 4.350 0.089 0.000 0.282 490 T C -0.717 173.774 174.700 -0.349 0.000 0.980 490 T CA -0.580 61.371 62.100 -0.247 0.000 1.012 490 T CB 1.351 70.108 68.868 -0.186 0.000 0.936 490 T HN 0.306 nan 8.240 nan 0.000 0.457 491 V N 3.709 123.244 119.914 -0.632 0.000 2.409 491 V HA 0.478 4.651 4.120 0.089 0.000 0.291 491 V C 0.043 175.753 176.094 -0.640 0.000 1.020 491 V CA -0.695 61.194 62.300 -0.685 0.000 0.848 491 V CB 1.914 33.117 31.823 -1.033 0.000 0.990 491 V HN 0.974 nan 8.190 nan 0.000 0.430 492 T N 4.651 119.009 114.554 -0.327 0.000 2.809 492 T HA 0.538 4.941 4.350 0.089 0.000 0.296 492 T C -0.398 174.289 174.700 -0.022 0.000 1.015 492 T CA -0.320 61.666 62.100 -0.190 0.000 0.954 492 T CB 1.341 70.092 68.868 -0.196 0.000 0.950 492 T HN 0.330 nan 8.240 nan 0.000 0.450 493 V N 4.139 124.115 119.914 0.104 0.000 2.435 493 V HA 0.450 4.623 4.120 0.089 0.000 0.290 493 V C 0.447 176.744 176.094 0.338 0.000 1.030 493 V CA -1.100 61.333 62.300 0.221 0.000 0.881 493 V CB 1.734 33.723 31.823 0.276 0.000 0.983 493 V HN 0.704 nan 8.190 nan 0.000 0.445 494 K N 4.111 124.684 120.400 0.288 0.000 2.322 494 K HA 0.517 4.890 4.320 0.089 0.000 0.283 494 K C -0.643 175.983 176.600 0.044 0.000 1.042 494 K CA -0.155 56.218 56.287 0.143 0.000 0.958 494 K CB 1.226 33.790 32.500 0.107 0.000 0.984 494 K HN 0.671 nan 8.250 nan 0.000 0.473 495 V N 1.738 121.614 119.914 -0.063 0.000 3.040 495 V HA 0.404 4.577 4.120 0.089 0.000 0.312 495 V C -2.151 173.887 176.094 -0.094 0.000 1.115 495 V CA -1.984 60.297 62.300 -0.032 0.000 0.998 495 V CB 1.184 33.018 31.823 0.018 0.000 1.042 495 V HN 0.662 nan 8.190 nan 0.000 0.433 496 P HA -0.155 nan 4.420 nan 0.000 0.212 496 P C -0.173 177.078 177.300 -0.083 0.000 0.886 496 P CA 1.498 64.559 63.100 -0.066 0.000 1.017 496 P CB 0.064 31.735 31.700 -0.048 0.000 0.686 497 Q N -0.808 118.951 119.800 -0.069 0.000 2.303 497 Q HA 0.218 4.612 4.340 0.089 0.000 0.267 497 Q C -0.737 175.230 176.000 -0.056 0.000 1.011 497 Q CA -0.744 55.019 55.803 -0.066 0.000 0.740 497 Q CB 0.895 29.604 28.738 -0.049 0.000 1.250 497 Q HN -0.119 nan 8.270 nan 0.000 0.458 498 K N 3.628 123.994 120.400 -0.056 0.000 2.350 498 K HA 0.203 4.577 4.320 0.089 0.000 0.279 498 K C -0.942 175.646 176.600 -0.020 0.000 1.027 498 K CA 0.136 56.405 56.287 -0.030 0.000 0.969 498 K CB 0.572 33.067 32.500 -0.008 0.000 0.954 498 K HN 0.690 nan 8.250 nan 0.000 0.474 499 N N 1.249 119.939 118.700 -0.017 0.000 2.262 499 N HA 0.113 4.907 4.740 0.089 0.000 0.295 499 N C -0.829 174.677 175.510 -0.006 0.000 1.161 499 N CA -0.511 52.531 53.050 -0.013 0.000 0.767 499 N CB 2.029 40.502 38.487 -0.022 0.000 1.499 499 N HN 0.748 nan 8.380 nan 0.000 0.476 500 S N 0.000 115.699 115.700 -0.002 0.000 2.498 500 S HA 0.000 4.524 4.470 0.089 0.000 0.327 500 S CA 0.000 58.202 58.200 0.003 0.000 1.107 500 S CB 0.000 63.203 63.200 0.005 0.000 0.593 500 S HN 0.000 nan 8.310 nan 0.000 0.517