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_A 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 DVDKVAFTGS TEIGRVIQVA DATA SEQUENCE XXXXXXXRVT 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 DVFGAQXXXX XXXXXXXXXX XXEYGLQAYT 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 0.000 177.592 177.584 0.014 0.000 1.274 7 A CA 0.000 52.059 52.037 0.037 0.000 0.836 7 A CB 0.000 19.026 19.000 0.043 0.000 0.831 8 V N 4.128 124.017 119.914 -0.042 0.000 2.540 8 V HA 0.795 4.964 4.120 0.083 0.000 0.302 8 V C -2.406 173.590 176.094 -0.163 0.000 1.035 8 V CA -1.861 60.309 62.300 -0.216 0.000 0.873 8 V CB 1.628 33.325 31.823 -0.211 0.000 0.992 8 V HN 0.819 nan 8.190 nan 0.000 0.428 9 P HA 0.305 nan 4.420 nan 0.000 0.267 9 P C -0.535 176.762 177.300 -0.006 0.000 1.200 9 P CA 0.021 63.070 63.100 -0.087 0.000 0.772 9 P CB 0.487 32.146 31.700 -0.067 0.000 0.855 10 A N 4.459 127.267 122.820 -0.020 0.000 2.524 10 A HA 0.312 4.682 4.320 0.083 0.000 0.250 10 A C -1.729 175.771 177.584 -0.139 0.000 1.078 10 A CA -0.737 51.261 52.037 -0.065 0.000 0.761 10 A CB -0.954 18.013 19.000 -0.054 0.000 1.012 10 A HN 0.426 nan 8.150 nan 0.000 0.500 11 P HA 0.134 nan 4.420 nan 0.000 0.282 11 P C -0.860 176.249 177.300 -0.318 0.000 1.249 11 P CA -0.668 62.122 63.100 -0.516 0.000 0.806 11 P CB 0.828 31.827 31.700 -1.167 0.000 0.984 12 N N 2.168 120.735 118.700 -0.222 0.000 2.469 12 N HA 0.022 4.812 4.740 0.083 0.000 0.239 12 N C 0.917 176.177 175.510 -0.417 0.000 1.053 12 N CA 0.064 52.986 53.050 -0.214 0.000 0.937 12 N CB 0.383 38.829 38.487 -0.068 0.000 1.163 12 N HN 0.259 nan 8.380 nan 0.000 0.509 13 Q N 1.820 121.223 119.800 -0.662 0.000 2.439 13 Q HA -0.103 4.287 4.340 0.083 0.000 0.211 13 Q C -0.211 175.330 176.000 -0.766 0.000 0.978 13 Q CA 1.013 56.060 55.803 -1.260 0.000 0.897 13 Q CB 0.174 28.331 28.738 -0.969 0.000 0.956 13 Q HN 0.670 nan 8.270 nan 0.000 0.483 14 Q N 0.834 120.400 119.800 -0.390 0.000 3.230 14 Q HA 0.238 4.628 4.340 0.083 0.000 0.303 14 Q C -2.456 173.465 176.000 -0.132 0.000 0.884 14 Q CA -1.432 54.240 55.803 -0.219 0.000 0.859 14 Q CB 1.351 29.982 28.738 -0.179 0.000 1.432 14 Q HN 0.111 nan 8.270 nan 0.000 0.403 15 P HA -0.072 nan 4.420 nan 0.000 0.268 15 P C -0.356 176.933 177.300 -0.017 0.000 1.205 15 P CA 0.111 63.215 63.100 0.006 0.000 0.771 15 P CB 1.048 32.721 31.700 -0.045 0.000 0.858 16 E N 1.810 121.999 120.200 -0.018 0.000 2.373 16 E HA 0.201 4.601 4.350 0.083 0.000 0.267 16 E C -0.812 175.571 176.600 -0.362 0.000 1.032 16 E CA -0.640 55.591 56.400 -0.281 0.000 0.889 16 E CB 0.713 30.114 29.700 -0.499 0.000 0.984 16 E HN 0.156 nan 8.360 nan 0.000 0.425 17 V N 6.089 125.768 119.914 -0.391 0.000 2.383 17 V HA 0.123 4.293 4.120 0.083 0.000 0.275 17 V C 0.019 175.874 176.094 -0.399 0.000 1.036 17 V CA -0.084 62.063 62.300 -0.254 0.000 0.889 17 V CB 0.804 32.535 31.823 -0.153 0.000 0.985 17 V HN 0.715 nan 8.190 nan 0.000 0.459 18 F N 1.844 121.799 119.950 0.010 0.000 2.678 18 F HA 0.247 4.824 4.527 0.083 0.000 0.291 18 F C 0.956 176.641 175.800 -0.191 0.000 1.123 18 F CA -0.029 57.943 58.000 -0.046 0.000 1.395 18 F CB 0.380 39.401 39.000 0.036 0.000 1.121 18 F HN 0.379 nan 8.300 nan 0.000 0.592 19 C N 1.838 121.108 119.300 -0.049 0.000 2.396 19 C HA 0.457 4.967 4.460 0.083 0.000 0.321 19 C C 0.217 175.002 174.990 -0.342 0.000 1.233 19 C CA -0.868 57.866 59.018 -0.473 0.000 1.440 19 C CB 0.726 28.120 27.740 -0.577 0.000 2.110 19 C HN 0.536 nan 8.230 nan 0.000 0.473 20 N N 1.075 119.540 118.700 -0.392 0.000 2.361 20 N HA 0.060 4.849 4.740 0.083 0.000 0.253 20 N C -0.520 174.923 175.510 -0.111 0.000 1.413 20 N CA -0.274 52.655 53.050 -0.203 0.000 0.821 20 N CB 0.004 38.380 38.487 -0.186 0.000 1.380 20 N HN 0.811 nan 8.380 nan 0.000 0.493 21 Q N -0.075 119.704 119.800 -0.035 0.000 2.962 21 Q HA 0.585 4.974 4.340 0.083 0.000 0.282 21 Q C -0.462 175.841 176.000 0.505 0.000 1.058 21 Q CA -0.999 54.944 55.803 0.233 0.000 0.854 21 Q CB 1.841 30.755 28.738 0.293 0.000 1.441 21 Q HN 0.115 nan 8.270 nan 0.000 0.497 22 I N 1.348 122.199 120.570 0.468 0.000 2.371 22 I HA 0.168 4.388 4.170 0.083 0.000 0.290 22 I C -0.792 175.582 176.117 0.428 0.000 1.028 22 I CA -0.198 61.336 61.300 0.390 0.000 1.345 22 I CB 0.415 38.552 38.000 0.227 0.000 1.407 22 I HN 0.369 nan 8.210 nan 0.000 0.501 23 F N 8.517 128.497 119.950 0.051 0.000 2.334 23 F HA 0.595 5.171 4.527 0.082 0.000 0.367 23 F C -0.468 175.214 175.800 -0.197 0.000 1.115 23 F CA -0.420 57.372 58.000 -0.346 0.000 1.116 23 F CB 0.307 38.949 39.000 -0.597 0.000 1.230 23 F HN 0.190 nan 8.300 nan 0.000 0.484 24 I N 5.617 125.884 120.570 -0.506 0.000 2.571 24 I HA 0.195 4.415 4.170 0.083 0.000 0.289 24 I C -0.415 175.426 176.117 -0.459 0.000 1.115 24 I CA -1.049 59.983 61.300 -0.447 0.000 1.045 24 I CB 1.820 39.575 38.000 -0.408 0.000 1.238 24 I HN 0.468 nan 8.210 nan 0.000 0.424 25 N N 4.826 123.256 118.700 -0.449 0.000 2.725 25 N HA -0.239 4.550 4.740 0.083 0.000 0.251 25 N C 0.056 175.300 175.510 -0.443 0.000 1.031 25 N CA 1.239 54.088 53.050 -0.335 0.000 0.720 25 N CB -1.022 37.364 38.487 -0.169 0.000 0.930 25 N HN 0.939 nan 8.380 nan 0.000 0.543 26 N N -1.538 116.658 118.700 -0.840 0.000 2.708 26 N HA -0.250 4.539 4.740 0.083 0.000 0.251 26 N C -0.889 174.255 175.510 -0.610 0.000 1.123 26 N CA 1.304 53.894 53.050 -0.767 0.000 0.739 26 N CB -0.372 37.982 38.487 -0.221 0.000 1.113 26 N HN 0.632 nan 8.380 nan 0.000 0.561 27 E N -0.953 118.805 120.200 -0.736 0.000 2.369 27 E HA 0.403 4.802 4.350 0.083 0.000 0.270 27 E C -1.018 175.253 176.600 -0.548 0.000 0.909 27 E CA -0.717 55.395 56.400 -0.481 0.000 0.775 27 E CB 1.126 30.634 29.700 -0.319 0.000 1.270 27 E HN 0.131 nan 8.360 nan 0.000 0.445 28 W N 1.661 122.895 121.300 -0.109 0.000 2.390 28 W HA 0.319 5.029 4.660 0.083 0.000 0.312 28 W C 0.229 176.625 176.519 -0.205 0.000 1.123 28 W CA -0.304 57.042 57.345 0.000 0.000 1.202 28 W CB 0.871 30.372 29.460 0.068 0.000 1.251 28 W HN 0.279 nan 8.180 nan 0.000 0.511 29 H N 1.788 121.021 119.070 0.271 0.000 2.690 29 H HA 0.226 4.832 4.556 0.083 0.000 0.368 29 H C -0.688 174.737 175.328 0.161 0.000 1.150 29 H CA -0.955 55.186 56.048 0.154 0.000 1.174 29 H CB 2.030 31.835 29.762 0.072 0.000 1.684 29 H HN 0.240 nan 8.280 nan 0.000 0.538 30 D N 0.675 121.210 120.400 0.225 0.000 2.354 30 D HA 0.298 4.988 4.640 0.083 0.000 0.247 30 D C 0.344 176.733 176.300 0.149 0.000 1.138 30 D CA -0.393 53.700 54.000 0.154 0.000 0.958 30 D CB 1.365 42.228 40.800 0.104 0.000 1.144 30 D HN 0.610 nan 8.370 nan 0.000 0.458 31 A N 0.743 123.633 122.820 0.117 0.000 2.466 31 A HA 0.100 4.469 4.320 0.083 0.000 0.238 31 A C 1.569 179.203 177.584 0.084 0.000 1.074 31 A CA -0.424 51.673 52.037 0.099 0.000 0.774 31 A CB 0.322 19.379 19.000 0.095 0.000 1.015 31 A HN 0.417 nan 8.150 nan 0.000 0.498 32 V N 1.983 121.938 119.914 0.068 0.000 2.392 32 V HA -0.250 3.920 4.120 0.083 0.000 0.249 32 V C 2.718 178.846 176.094 0.056 0.000 1.059 32 V CA 2.806 65.140 62.300 0.057 0.000 1.051 32 V CB -0.824 31.024 31.823 0.043 0.000 0.658 32 V HN 1.125 nan 8.190 nan 0.000 0.455 33 S N -1.050 114.686 115.700 0.060 0.000 2.522 33 S HA -0.112 4.408 4.470 0.083 0.000 0.227 33 S C 1.301 175.937 174.600 0.060 0.000 0.986 33 S CA 0.335 58.571 58.200 0.059 0.000 0.929 33 S CB -0.050 63.190 63.200 0.067 0.000 0.769 33 S HN 0.524 nan 8.310 nan 0.000 0.529 34 R N -0.154 120.384 120.500 0.065 0.000 3.922 34 R HA -0.109 4.280 4.340 0.083 0.000 0.447 34 R C -0.478 175.860 176.300 0.063 0.000 1.035 34 R CA 1.325 57.462 56.100 0.061 0.000 1.289 34 R CB -2.446 27.884 30.300 0.050 0.000 1.906 34 R HN 0.594 nan 8.270 nan 0.000 0.540 35 K N 0.837 121.283 120.400 0.076 0.000 2.276 35 K HA 0.316 4.686 4.320 0.083 0.000 0.259 35 K C 0.667 177.326 176.600 0.098 0.000 1.001 35 K CA 0.581 56.924 56.287 0.092 0.000 0.927 35 K CB 0.741 33.309 32.500 0.115 0.000 0.969 35 K HN 0.093 nan 8.250 nan 0.000 0.490 36 T N 1.346 115.963 114.554 0.106 0.000 2.894 36 T HA 0.586 4.986 4.350 0.083 0.000 0.309 36 T C -1.698 173.090 174.700 0.148 0.000 1.208 36 T CA -0.895 61.249 62.100 0.073 0.000 1.016 36 T CB 0.567 69.427 68.868 -0.013 0.000 1.192 36 T HN 0.441 nan 8.240 nan 0.000 0.491 37 F N 2.740 122.686 119.950 -0.006 0.000 2.561 37 F HA 0.940 5.517 4.527 0.083 0.000 0.321 37 F C -2.913 172.898 175.800 0.017 0.000 1.065 37 F CA -2.776 55.242 58.000 0.029 0.000 0.934 37 F CB 1.442 40.440 39.000 -0.004 0.000 1.215 37 F HN 0.273 nan 8.300 nan 0.000 0.471 38 P HA 0.209 nan 4.420 nan 0.000 0.286 38 P C -1.090 176.266 177.300 0.094 0.000 1.261 38 P CA -0.243 62.868 63.100 0.019 0.000 0.821 38 P CB 2.042 33.784 31.700 0.071 0.000 1.013 39 T N 1.482 116.025 114.554 -0.019 0.000 2.797 39 T HA 0.411 4.811 4.350 0.083 0.000 0.279 39 T C -0.587 174.128 174.700 0.025 0.000 0.991 39 T CA -0.524 61.605 62.100 0.048 0.000 0.979 39 T CB 0.416 69.287 68.868 0.005 0.000 0.943 39 T HN 0.073 nan 8.240 nan 0.000 0.444 40 V N 5.499 125.440 119.914 0.046 0.000 2.612 40 V HA 0.453 4.622 4.120 0.083 0.000 0.301 40 V C 0.457 176.554 176.094 0.004 0.000 1.046 40 V CA -1.110 61.208 62.300 0.029 0.000 0.946 40 V CB 1.692 33.557 31.823 0.070 0.000 1.003 40 V HN 0.884 nan 8.190 nan 0.000 0.459 41 N N 6.111 124.798 118.700 -0.020 0.000 2.415 41 N HA 0.227 5.017 4.740 0.083 0.000 0.246 41 N C -1.336 174.118 175.510 -0.094 0.000 1.078 41 N CA -2.112 50.914 53.050 -0.039 0.000 0.942 41 N CB 1.561 40.033 38.487 -0.026 0.000 1.140 41 N HN 0.327 nan 8.380 nan 0.000 0.501 42 P HA -0.064 nan 4.420 nan 0.000 0.228 42 P C 0.585 177.627 177.300 -0.430 0.000 1.151 42 P CA 0.791 63.777 63.100 -0.191 0.000 0.770 42 P CB 0.439 32.090 31.700 -0.083 0.000 0.786 43 S N -0.671 114.883 115.700 -0.244 0.000 2.446 43 S HA -0.028 4.492 4.470 0.083 0.000 0.225 43 S C 1.810 176.403 174.600 -0.011 0.000 1.016 43 S CA 1.694 59.838 58.200 -0.094 0.000 0.943 43 S CB -0.485 62.770 63.200 0.092 0.000 0.786 43 S HN 0.450 nan 8.310 nan 0.000 0.508 44 T N -3.294 111.184 114.554 -0.125 0.000 2.958 44 T HA 0.458 4.858 4.350 0.083 0.000 0.256 44 T C 1.477 176.051 174.700 -0.210 0.000 0.983 44 T CA 0.812 62.842 62.100 -0.116 0.000 0.924 44 T CB 0.428 69.260 68.868 -0.060 0.000 1.136 44 T HN 0.464 nan 8.240 nan 0.000 0.506 45 G N 1.450 110.064 108.800 -0.311 0.000 2.179 45 G HA2 -0.226 3.783 3.960 0.083 0.000 0.260 45 G HA3 -0.226 3.783 3.960 0.083 0.000 0.260 45 G C -0.211 174.630 174.900 -0.099 0.000 0.977 45 G CA 0.233 45.161 45.100 -0.287 0.000 0.641 45 G HN 0.677 nan 8.290 nan 0.000 0.533 46 E N -0.276 119.874 120.200 -0.082 0.000 2.283 46 E HA 0.495 4.895 4.350 0.083 0.000 0.271 46 E C 0.399 176.982 176.600 -0.027 0.000 1.031 46 E CA -0.795 55.579 56.400 -0.043 0.000 0.868 46 E CB 1.964 31.637 29.700 -0.045 0.000 1.094 46 E HN 0.083 nan 8.360 nan 0.000 0.401 47 V N 3.796 123.699 119.914 -0.017 0.000 2.572 47 V HA -0.026 4.144 4.120 0.083 0.000 0.291 47 V C 1.288 177.363 176.094 -0.032 0.000 1.039 47 V CA 0.491 62.782 62.300 -0.015 0.000 1.055 47 V CB 0.531 32.348 31.823 -0.010 0.000 0.969 47 V HN 0.678 nan 8.190 nan 0.000 0.482 48 I N 3.517 124.065 120.570 -0.037 0.000 2.296 48 I HA 0.059 4.279 4.170 0.083 0.000 0.242 48 I C 0.947 177.021 176.117 -0.070 0.000 1.087 48 I CA 1.250 62.519 61.300 -0.052 0.000 1.393 48 I CB 0.249 38.219 38.000 -0.048 0.000 1.093 48 I HN 0.881 nan 8.210 nan 0.000 0.421 49 C N -2.057 117.193 119.300 -0.082 0.000 3.216 49 C HA 0.414 4.923 4.460 0.083 0.000 0.346 49 C C -1.262 173.647 174.990 -0.134 0.000 1.384 49 C CA -1.174 57.782 59.018 -0.103 0.000 1.208 49 C CB 1.338 29.006 27.740 -0.120 0.000 1.483 49 C HN 0.145 nan 8.230 nan 0.000 0.453 50 Q N 0.595 120.309 119.800 -0.145 0.000 2.230 50 Q HA 0.745 5.134 4.340 0.083 0.000 0.248 50 Q C -0.692 175.139 176.000 -0.281 0.000 0.915 50 Q CA -0.192 55.497 55.803 -0.190 0.000 0.900 50 Q CB 1.900 30.568 28.738 -0.116 0.000 1.229 50 Q HN 0.750 nan 8.270 nan 0.000 0.439 51 V N 0.992 120.615 119.914 -0.485 0.000 2.638 51 V HA 0.493 4.663 4.120 0.083 0.000 0.306 51 V C -0.311 175.528 176.094 -0.424 0.000 1.052 51 V CA -1.273 60.696 62.300 -0.552 0.000 0.885 51 V CB 1.798 33.073 31.823 -0.912 0.000 0.999 51 V HN 0.894 nan 8.190 nan 0.000 0.424 52 A N 3.022 125.758 122.820 -0.141 0.000 2.567 52 A HA 0.154 4.524 4.320 0.083 0.000 0.240 52 A C 0.435 178.098 177.584 0.131 0.000 1.053 52 A CA 0.348 52.396 52.037 0.018 0.000 0.755 52 A CB -0.027 19.026 19.000 0.089 0.000 0.978 52 A HN 0.886 nan 8.150 nan 0.000 0.507 53 E N 2.906 123.217 120.200 0.185 0.000 1.993 53 E HA 0.347 4.747 4.350 0.083 0.000 0.271 53 E C 0.537 177.199 176.600 0.102 0.000 1.008 53 E CA -0.252 56.275 56.400 0.212 0.000 0.814 53 E CB 0.320 30.133 29.700 0.188 0.000 1.098 53 E HN 0.792 nan 8.360 nan 0.000 0.407 54 G N 3.594 112.447 108.800 0.087 0.000 2.442 54 G HA2 0.077 4.086 3.960 0.083 0.000 0.249 54 G HA3 0.077 4.086 3.960 0.083 0.000 0.249 54 G C -0.285 174.643 174.900 0.046 0.000 1.263 54 G CA -0.236 44.905 45.100 0.069 0.000 0.846 54 G HN 0.573 nan 8.290 nan 0.000 0.555 55 D N -0.135 120.299 120.400 0.056 0.000 2.904 55 D HA 0.195 4.885 4.640 0.083 0.000 0.290 55 D C 1.344 177.676 176.300 0.054 0.000 1.180 55 D CA -0.782 53.254 54.000 0.060 0.000 1.065 55 D CB 1.579 42.420 40.800 0.069 0.000 1.386 55 D HN 0.279 nan 8.370 nan 0.000 0.599 56 K N 0.326 120.757 120.400 0.050 0.000 2.074 56 K HA -0.180 4.190 4.320 0.083 0.000 0.209 56 K C 1.515 178.143 176.600 0.046 0.000 1.048 56 K CA 1.787 58.102 56.287 0.046 0.000 0.926 56 K CB 0.057 32.575 32.500 0.029 0.000 0.713 56 K HN 0.312 nan 8.250 nan 0.000 0.444 57 E N 0.200 120.422 120.200 0.037 0.000 2.150 57 E HA -0.157 4.242 4.350 0.083 0.000 0.193 57 E C 1.615 178.229 176.600 0.025 0.000 0.985 57 E CA 1.065 57.483 56.400 0.031 0.000 0.814 57 E CB 0.002 29.718 29.700 0.027 0.000 0.752 57 E HN 0.440 nan 8.360 nan 0.000 0.466 58 D N 0.748 121.164 120.400 0.027 0.000 2.123 58 D HA -0.096 4.594 4.640 0.083 0.000 0.200 58 D C 2.183 178.485 176.300 0.004 0.000 0.976 58 D CA 0.737 54.742 54.000 0.009 0.000 0.831 58 D CB -0.036 40.783 40.800 0.031 0.000 0.974 58 D HN 0.024 nan 8.370 nan 0.000 0.469 59 V N 1.547 121.481 119.914 0.033 0.000 2.295 59 V HA -0.262 3.908 4.120 0.083 0.000 0.246 59 V C 2.223 178.348 176.094 0.051 0.000 1.049 59 V CA 2.039 64.364 62.300 0.042 0.000 1.024 59 V CB -0.510 31.360 31.823 0.078 0.000 0.648 59 V HN 0.113 nan 8.190 nan 0.000 0.447 60 D N -0.222 120.238 120.400 0.101 0.000 2.149 60 D HA -0.223 4.467 4.640 0.083 0.000 0.198 60 D C 2.166 178.492 176.300 0.044 0.000 0.990 60 D CA 1.518 55.606 54.000 0.148 0.000 0.839 60 D CB -0.062 40.810 40.800 0.120 0.000 0.948 60 D HN 0.396 nan 8.370 nan 0.000 0.460 61 K N -0.156 120.237 120.400 -0.011 0.000 2.057 61 K HA -0.019 4.350 4.320 0.083 0.000 0.206 61 K C 2.198 178.737 176.600 -0.103 0.000 1.050 61 K CA 1.046 57.291 56.287 -0.069 0.000 0.935 61 K CB -0.125 32.302 32.500 -0.121 0.000 0.715 61 K HN 0.154 nan 8.250 nan 0.000 0.439 62 A N 0.927 123.687 122.820 -0.100 0.000 1.877 62 A HA -0.122 4.248 4.320 0.083 0.000 0.216 62 A C 2.347 179.860 177.584 -0.118 0.000 1.186 62 A CA 1.416 53.385 52.037 -0.114 0.000 0.620 62 A CB -0.674 18.277 19.000 -0.081 0.000 0.822 62 A HN 0.071 nan 8.150 nan 0.000 0.443 63 V N 0.548 120.376 119.914 -0.142 0.000 2.490 63 V HA -0.222 3.947 4.120 0.083 0.000 0.250 63 V C 2.467 178.472 176.094 -0.148 0.000 1.061 63 V CA 2.032 64.197 62.300 -0.226 0.000 1.064 63 V CB -0.589 30.903 31.823 -0.552 0.000 0.670 63 V HN 0.444 nan 8.190 nan 0.000 0.461 64 K N 0.573 120.921 120.400 -0.087 0.000 2.057 64 K HA -0.070 4.300 4.320 0.083 0.000 0.207 64 K C 2.331 178.906 176.600 -0.043 0.000 1.049 64 K CA 1.570 57.833 56.287 -0.040 0.000 0.931 64 K CB -0.719 31.769 32.500 -0.019 0.000 0.714 64 K HN 0.469 nan 8.250 nan 0.000 0.440 65 A N 1.714 124.492 122.820 -0.070 0.000 1.877 65 A HA -0.095 4.274 4.320 0.083 0.000 0.216 65 A C 2.470 180.022 177.584 -0.054 0.000 1.186 65 A CA 2.127 54.119 52.037 -0.075 0.000 0.620 65 A CB -0.664 18.261 19.000 -0.124 0.000 0.822 65 A HN 0.311 nan 8.150 nan 0.000 0.443 66 A N -0.185 122.595 122.820 -0.067 0.000 1.877 66 A HA -0.173 4.197 4.320 0.083 0.000 0.216 66 A C 2.190 179.790 177.584 0.027 0.000 1.186 66 A CA 2.239 54.251 52.037 -0.043 0.000 0.620 66 A CB -0.479 18.472 19.000 -0.082 0.000 0.822 66 A HN 0.463 nan 8.150 nan 0.000 0.443 67 R N 0.261 120.768 120.500 0.011 0.000 2.105 67 R HA -0.046 4.344 4.340 0.083 0.000 0.239 67 R C 2.077 178.452 176.300 0.124 0.000 1.135 67 R CA 2.000 58.145 56.100 0.075 0.000 0.967 67 R CB -0.902 29.417 30.300 0.032 0.000 0.861 67 R HN 0.404 nan 8.270 nan 0.000 0.442 68 A N 0.081 122.943 122.820 0.070 0.000 1.898 68 A HA 0.039 4.409 4.320 0.083 0.000 0.216 68 A C 2.316 179.955 177.584 0.092 0.000 1.181 68 A CA 1.565 53.641 52.037 0.066 0.000 0.620 68 A CB -0.953 18.064 19.000 0.028 0.000 0.819 68 A HN 0.462 nan 8.150 nan 0.000 0.442 69 A N -2.133 120.745 122.820 0.097 0.000 2.121 69 A HA 0.069 4.438 4.320 0.083 0.000 0.218 69 A C 1.706 179.440 177.584 0.249 0.000 1.154 69 A CA 1.205 53.318 52.037 0.126 0.000 0.679 69 A CB -0.538 18.493 19.000 0.052 0.000 0.795 69 A HN 0.598 nan 8.150 nan 0.000 0.458 70 F N 0.185 120.199 119.950 0.106 0.000 2.727 70 F HA 0.212 4.787 4.527 0.080 0.000 0.302 70 F C 0.706 176.570 175.800 0.107 0.000 1.097 70 F CA -0.265 57.824 58.000 0.150 0.000 1.330 70 F CB 0.174 39.248 39.000 0.124 0.000 1.084 70 F HN 0.083 nan 8.300 nan 0.000 0.578 71 Q N 1.544 121.396 119.800 0.086 0.000 2.361 71 Q HA 0.049 4.439 4.340 0.083 0.000 0.276 71 Q C -0.261 175.691 176.000 -0.080 0.000 1.022 71 Q CA -0.166 55.645 55.803 0.014 0.000 0.898 71 Q CB 0.924 29.687 28.738 0.042 0.000 1.246 71 Q HN 0.259 nan 8.270 nan 0.000 0.410 72 L N 1.386 122.556 121.223 -0.088 0.000 2.540 72 L HA 0.165 4.555 4.340 0.083 0.000 0.276 72 L C 1.214 178.052 176.870 -0.054 0.000 1.212 72 L CA 2.098 56.880 54.840 -0.098 0.000 0.893 72 L CB 0.088 42.109 42.059 -0.063 0.000 1.138 72 L HN 0.913 nan 8.230 nan 0.000 0.491 73 G N 1.930 110.696 108.800 -0.056 0.000 2.194 73 G HA2 -0.277 3.733 3.960 0.083 0.000 0.236 73 G HA3 -0.277 3.733 3.960 0.083 0.000 0.236 73 G C 0.349 175.243 174.900 -0.010 0.000 0.987 73 G CA 0.310 45.393 45.100 -0.028 0.000 0.635 73 G HN 1.102 nan 8.290 nan 0.000 0.520 74 S N 0.617 116.315 115.700 -0.003 0.000 2.600 74 S HA 0.550 5.070 4.470 0.083 0.000 0.265 74 S C -0.592 174.046 174.600 0.063 0.000 1.325 74 S CA -0.150 58.074 58.200 0.040 0.000 1.002 74 S CB 1.854 65.097 63.200 0.072 0.000 0.921 74 S HN 0.011 nan 8.310 nan 0.000 0.554 75 P HA -0.087 nan 4.420 nan 0.000 0.215 75 P C 1.282 178.700 177.300 0.197 0.000 1.153 75 P CA 1.139 64.310 63.100 0.117 0.000 0.853 75 P CB -0.113 31.663 31.700 0.126 0.000 0.788 76 W N 0.204 121.520 121.300 0.027 0.000 2.388 76 W HA -0.146 4.565 4.660 0.085 0.000 0.294 76 W C 1.679 178.207 176.519 0.015 0.000 1.212 76 W CA 0.702 58.077 57.345 0.050 0.000 1.271 76 W CB -0.071 29.447 29.460 0.096 0.000 1.126 76 W HN -0.151 nan 8.180 nan 0.000 0.535 77 R N 0.310 120.825 120.500 0.025 0.000 2.119 77 R HA -0.035 4.355 4.340 0.083 0.000 0.222 77 R C 2.059 178.270 176.300 -0.149 0.000 1.088 77 R CA 0.952 56.953 56.100 -0.165 0.000 0.984 77 R CB -0.658 29.523 30.300 -0.200 0.000 0.884 77 R HN 0.307 nan 8.270 nan 0.000 0.447 78 R N -0.212 120.240 120.500 -0.080 0.000 2.240 78 R HA 0.161 4.551 4.340 0.083 0.000 0.203 78 R C 1.085 177.337 176.300 -0.080 0.000 1.011 78 R CA -0.188 55.870 56.100 -0.070 0.000 1.007 78 R CB -0.018 30.258 30.300 -0.039 0.000 0.911 78 R HN 0.108 nan 8.270 nan 0.000 0.468 79 M N 2.229 121.776 119.600 -0.088 0.000 2.251 79 M HA -0.061 4.469 4.480 0.083 0.000 0.343 79 M C -0.689 175.547 176.300 -0.106 0.000 1.245 79 M CA 0.469 55.720 55.300 -0.082 0.000 1.061 79 M CB 0.519 33.083 32.600 -0.060 0.000 1.723 79 M HN -0.061 nan 8.290 nan 0.000 0.449 80 D N 3.915 124.280 120.400 -0.059 0.000 2.443 80 D HA 0.093 4.782 4.640 0.083 0.000 0.239 80 D C 0.820 177.097 176.300 -0.038 0.000 1.136 80 D CA 0.508 54.484 54.000 -0.040 0.000 0.879 80 D CB 1.069 41.860 40.800 -0.014 0.000 1.195 80 D HN 0.773 nan 8.370 nan 0.000 0.443 81 A N 2.290 125.082 122.820 -0.047 0.000 1.908 81 A HA -0.228 4.142 4.320 0.083 0.000 0.218 81 A C 2.118 179.697 177.584 -0.007 0.000 1.181 81 A CA 2.277 54.287 52.037 -0.045 0.000 0.627 81 A CB -0.673 18.320 19.000 -0.011 0.000 0.818 81 A HN 0.605 nan 8.150 nan 0.000 0.445 82 S N -1.175 114.536 115.700 0.018 0.000 2.419 82 S HA -0.258 4.261 4.470 0.083 0.000 0.233 82 S C 1.828 176.458 174.600 0.049 0.000 1.016 82 S CA 1.667 59.886 58.200 0.031 0.000 0.974 82 S CB -0.688 62.533 63.200 0.034 0.000 0.786 82 S HN 0.737 nan 8.310 nan 0.000 0.492 83 H N 1.594 120.637 119.070 -0.046 0.000 2.428 83 H HA 0.246 4.851 4.556 0.082 0.000 0.296 83 H C 2.311 177.609 175.328 -0.049 0.000 1.062 83 H CA 1.320 57.339 56.048 -0.047 0.000 1.350 83 H CB -0.066 29.664 29.762 -0.053 0.000 1.403 83 H HN 0.333 nan 8.280 nan 0.000 0.533 84 R N -0.699 119.765 120.500 -0.060 0.000 2.096 84 R HA -0.082 4.308 4.340 0.083 0.000 0.235 84 R C 2.473 178.772 176.300 -0.002 0.000 1.127 84 R CA 1.065 57.134 56.100 -0.052 0.000 0.968 84 R CB -0.492 29.736 30.300 -0.121 0.000 0.861 84 R HN 0.420 nan 8.270 nan 0.000 0.440 85 G N 1.182 109.978 108.800 -0.007 0.000 2.418 85 G HA2 -0.238 3.771 3.960 0.083 0.000 0.217 85 G HA3 -0.238 3.771 3.960 0.083 0.000 0.217 85 G C 1.442 176.325 174.900 -0.029 0.000 1.158 85 G CA 0.223 45.333 45.100 0.017 0.000 0.771 85 G HN 0.134 nan 8.290 nan 0.000 0.545 86 R N 0.212 120.644 120.500 -0.114 0.000 2.081 86 R HA 0.073 4.463 4.340 0.083 0.000 0.235 86 R C 2.637 178.817 176.300 -0.201 0.000 1.131 86 R CA 0.566 56.571 56.100 -0.158 0.000 0.960 86 R CB -1.098 29.064 30.300 -0.230 0.000 0.856 86 R HN 0.392 nan 8.270 nan 0.000 0.436 87 L N 0.476 121.495 121.223 -0.341 0.000 2.046 87 L HA -0.159 4.231 4.340 0.083 0.000 0.208 87 L C 2.502 179.342 176.870 -0.050 0.000 1.077 87 L CA 1.107 55.694 54.840 -0.422 0.000 0.747 87 L CB -0.456 41.041 42.059 -0.936 0.000 0.896 87 L HN 0.131 nan 8.230 nan 0.000 0.432 88 L N -0.451 120.854 121.223 0.136 0.000 2.093 88 L HA -0.193 4.197 4.340 0.083 0.000 0.208 88 L C 2.346 179.320 176.870 0.173 0.000 1.085 88 L CA 0.925 55.938 54.840 0.289 0.000 0.755 88 L CB -0.484 41.734 42.059 0.265 0.000 0.904 88 L HN 0.340 nan 8.230 nan 0.000 0.435 89 N N -0.155 118.599 118.700 0.091 0.000 2.244 89 N HA -0.179 4.610 4.740 0.083 0.000 0.183 89 N C 1.948 177.496 175.510 0.063 0.000 1.016 89 N CA 0.833 53.924 53.050 0.067 0.000 0.866 89 N CB -0.132 38.375 38.487 0.033 0.000 0.980 89 N HN 0.152 nan 8.380 nan 0.000 0.430 90 R N 1.283 121.811 120.500 0.047 0.000 2.075 90 R HA 0.014 4.403 4.340 0.083 0.000 0.232 90 R C 1.997 178.354 176.300 0.094 0.000 1.126 90 R CA 0.747 56.877 56.100 0.049 0.000 0.963 90 R CB -0.980 29.326 30.300 0.009 0.000 0.858 90 R HN 0.165 nan 8.270 nan 0.000 0.435 91 L N 0.335 121.653 121.223 0.158 0.000 2.046 91 L HA 0.049 4.439 4.340 0.083 0.000 0.208 91 L C 2.070 179.008 176.870 0.113 0.000 1.077 91 L CA 2.265 57.207 54.840 0.169 0.000 0.747 91 L CB -1.062 41.142 42.059 0.242 0.000 0.896 91 L HN 0.251 nan 8.230 nan 0.000 0.432 92 A N -0.869 122.018 122.820 0.112 0.000 1.933 92 A HA -0.210 4.160 4.320 0.083 0.000 0.218 92 A C 1.985 179.616 177.584 0.077 0.000 1.175 92 A CA 1.805 53.898 52.037 0.093 0.000 0.628 92 A CB -0.826 18.232 19.000 0.096 0.000 0.814 92 A HN 0.527 nan 8.150 nan 0.000 0.444 93 D N 0.072 120.515 120.400 0.072 0.000 2.117 93 D HA -0.110 4.579 4.640 0.083 0.000 0.197 93 D C 1.919 178.260 176.300 0.068 0.000 0.987 93 D CA 1.007 55.044 54.000 0.062 0.000 0.829 93 D CB -0.304 40.528 40.800 0.053 0.000 0.961 93 D HN 0.467 nan 8.370 nan 0.000 0.460 94 L N 0.249 121.515 121.223 0.072 0.000 2.056 94 L HA -0.080 4.310 4.340 0.083 0.000 0.207 94 L C 2.499 179.430 176.870 0.101 0.000 1.078 94 L CA 0.587 55.472 54.840 0.075 0.000 0.749 94 L CB -0.238 41.857 42.059 0.060 0.000 0.901 94 L HN 0.016 nan 8.230 nan 0.000 0.433 95 I N -0.075 120.554 120.570 0.099 0.000 2.226 95 I HA -0.310 3.910 4.170 0.083 0.000 0.245 95 I C 2.613 178.795 176.117 0.107 0.000 1.100 95 I CA 1.456 62.827 61.300 0.119 0.000 1.374 95 I CB -0.219 37.836 38.000 0.092 0.000 1.057 95 I HN 0.348 nan 8.210 nan 0.000 0.413 96 E N 1.187 121.433 120.200 0.077 0.000 2.110 96 E HA -0.274 4.126 4.350 0.083 0.000 0.193 96 E C 2.379 179.032 176.600 0.089 0.000 0.988 96 E CA 0.962 57.397 56.400 0.059 0.000 0.804 96 E CB -0.022 29.706 29.700 0.047 0.000 0.745 96 E HN 0.276 nan 8.360 nan 0.000 0.458 97 R N 0.307 120.866 120.500 0.098 0.000 2.081 97 R HA -0.129 4.261 4.340 0.083 0.000 0.235 97 R C 0.313 176.697 176.300 0.140 0.000 1.131 97 R CA 1.780 57.942 56.100 0.105 0.000 0.960 97 R CB 0.068 30.421 30.300 0.088 0.000 0.856 97 R HN 0.116 nan 8.270 nan 0.000 0.436 98 D N -0.164 120.343 120.400 0.177 0.000 2.587 98 D HA 0.043 4.732 4.640 0.083 0.000 0.233 98 D C 0.946 177.402 176.300 0.260 0.000 1.213 98 D CA -0.070 54.077 54.000 0.245 0.000 0.827 98 D CB 0.299 41.308 40.800 0.349 0.000 1.006 98 D HN 0.225 nan 8.370 nan 0.000 0.490 99 R N 0.364 120.982 120.500 0.196 0.000 2.080 99 R HA -0.135 4.255 4.340 0.083 0.000 0.236 99 R C 1.448 177.913 176.300 0.276 0.000 1.137 99 R CA 1.653 57.840 56.100 0.145 0.000 0.943 99 R CB -0.108 30.201 30.300 0.015 0.000 0.846 99 R HN 0.000 nan 8.270 nan 0.000 0.431 100 T N 0.280 115.085 114.554 0.418 0.000 2.684 100 T HA -0.238 4.161 4.350 0.083 0.000 0.267 100 T C 1.423 176.355 174.700 0.387 0.000 1.036 100 T CA 1.776 64.170 62.100 0.489 0.000 1.148 100 T CB -0.584 68.505 68.868 0.367 0.000 0.863 100 T HN 0.412 nan 8.240 nan 0.000 0.436 101 Y N 1.759 122.170 120.300 0.185 0.000 2.097 101 Y HA -0.103 4.496 4.550 0.083 0.000 0.282 101 Y C 2.088 178.039 175.900 0.086 0.000 1.152 101 Y CA 1.158 59.316 58.100 0.097 0.000 1.136 101 Y CB -0.680 37.778 38.460 -0.004 0.000 0.975 101 Y HN 0.113 nan 8.280 nan 0.000 0.498 102 L N -0.131 121.064 121.223 -0.046 0.000 2.042 102 L HA -0.245 4.144 4.340 0.083 0.000 0.210 102 L C 2.779 179.621 176.870 -0.046 0.000 1.076 102 L CA 1.246 56.015 54.840 -0.119 0.000 0.749 102 L CB -0.964 41.150 42.059 0.092 0.000 0.893 102 L HN 0.404 nan 8.230 nan 0.000 0.432 103 A N -0.238 122.636 122.820 0.089 0.000 1.933 103 A HA -0.156 4.214 4.320 0.083 0.000 0.218 103 A C 2.481 180.201 177.584 0.227 0.000 1.175 103 A CA 1.710 53.818 52.037 0.119 0.000 0.628 103 A CB -0.575 18.511 19.000 0.144 0.000 0.814 103 A HN 0.425 nan 8.150 nan 0.000 0.444 104 A N -0.733 122.284 122.820 0.328 0.000 1.897 104 A HA 0.077 4.447 4.320 0.083 0.000 0.215 104 A C 2.072 179.746 177.584 0.150 0.000 1.181 104 A CA 1.516 53.782 52.037 0.383 0.000 0.620 104 A CB -0.543 18.619 19.000 0.271 0.000 0.821 104 A HN 0.578 nan 8.150 nan 0.000 0.443 105 L N 0.014 121.162 121.223 -0.124 0.000 2.083 105 L HA -0.115 4.275 4.340 0.083 0.000 0.209 105 L C 2.205 179.031 176.870 -0.073 0.000 1.083 105 L CA 2.589 57.317 54.840 -0.187 0.000 0.752 105 L CB -0.596 41.195 42.059 -0.447 0.000 0.899 105 L HN 0.521 nan 8.230 nan 0.000 0.433 106 E N -1.148 119.019 120.200 -0.054 0.000 2.051 106 E HA -0.193 4.207 4.350 0.083 0.000 0.192 106 E C 2.039 178.606 176.600 -0.054 0.000 0.991 106 E CA 2.013 58.390 56.400 -0.039 0.000 0.799 106 E CB -0.310 29.374 29.700 -0.026 0.000 0.748 106 E HN 0.464 nan 8.360 nan 0.000 0.449 107 T N 0.764 115.278 114.554 -0.067 0.000 2.708 107 T HA -0.155 4.245 4.350 0.083 0.000 0.266 107 T C 1.730 176.341 174.700 -0.148 0.000 1.037 107 T CA 1.228 63.213 62.100 -0.191 0.000 1.146 107 T CB -0.393 68.207 68.868 -0.446 0.000 0.865 107 T HN 0.121 nan 8.240 nan 0.000 0.435 108 L N 1.220 122.452 121.223 0.015 0.000 2.012 108 L HA -0.116 4.274 4.340 0.083 0.000 0.210 108 L C 2.031 178.910 176.870 0.016 0.000 1.073 108 L CA 1.939 56.848 54.840 0.114 0.000 0.748 108 L CB -0.442 41.712 42.059 0.159 0.000 0.891 108 L HN 0.095 nan 8.230 nan 0.000 0.431 109 D N -1.724 118.669 120.400 -0.013 0.000 2.213 109 D HA -0.128 4.562 4.640 0.083 0.000 0.205 109 D C 1.905 178.181 176.300 -0.041 0.000 0.961 109 D CA 0.715 54.702 54.000 -0.022 0.000 0.853 109 D CB 0.054 40.846 40.800 -0.013 0.000 0.967 109 D HN 0.433 nan 8.370 nan 0.000 0.496 110 N N -0.852 117.811 118.700 -0.062 0.000 2.436 110 N HA -0.017 4.773 4.740 0.083 0.000 0.178 110 N C 1.329 176.760 175.510 -0.130 0.000 1.026 110 N CA 1.478 54.477 53.050 -0.085 0.000 0.880 110 N CB 0.906 39.344 38.487 -0.082 0.000 1.061 110 N HN 0.229 nan 8.380 nan 0.000 0.434 111 G N 1.502 110.216 108.800 -0.143 0.000 2.218 111 G HA2 -0.249 3.760 3.960 0.083 0.000 0.216 111 G HA3 -0.249 3.760 3.960 0.083 0.000 0.216 111 G C -0.097 174.699 174.900 -0.174 0.000 0.994 111 G CA 0.345 45.341 45.100 -0.174 0.000 0.637 111 G HN 0.657 nan 8.290 nan 0.000 0.505 112 K N 1.046 121.343 120.400 -0.171 0.000 2.380 112 K HA 0.464 4.834 4.320 0.083 0.000 0.267 112 K C -2.686 173.833 176.600 -0.135 0.000 0.990 112 K CA -1.242 54.951 56.287 -0.156 0.000 0.946 112 K CB 0.424 32.816 32.500 -0.180 0.000 0.937 112 K HN 0.077 nan 8.250 nan 0.000 0.491 113 P HA -0.116 nan 4.420 nan 0.000 0.264 113 P C -0.309 176.968 177.300 -0.037 0.000 1.193 113 P CA -0.002 63.074 63.100 -0.040 0.000 0.763 113 P CB 0.128 31.849 31.700 0.034 0.000 0.810 114 Y N 4.785 124.968 120.300 -0.194 0.000 2.193 114 Y HA -0.270 4.330 4.550 0.084 0.000 0.285 114 Y C 1.800 177.721 175.900 0.035 0.000 1.166 114 Y CA 1.758 59.782 58.100 -0.126 0.000 1.181 114 Y CB -0.786 37.593 38.460 -0.135 0.000 0.976 114 Y HN 0.084 nan 8.280 nan 0.000 0.520 115 V N 0.471 120.376 119.914 -0.015 0.000 2.332 115 V HA -0.339 3.831 4.120 0.083 0.000 0.248 115 V C 2.331 178.418 176.094 -0.012 0.000 1.055 115 V CA 1.847 64.126 62.300 -0.035 0.000 1.038 115 V CB -0.635 31.237 31.823 0.081 0.000 0.651 115 V HN 0.456 nan 8.190 nan 0.000 0.450 116 I N -0.223 120.369 120.570 0.037 0.000 2.286 116 I HA -0.118 4.102 4.170 0.083 0.000 0.245 116 I C 2.576 178.736 176.117 0.072 0.000 1.104 116 I CA 1.348 62.718 61.300 0.117 0.000 1.397 116 I CB -1.457 36.653 38.000 0.183 0.000 1.072 116 I HN 0.268 nan 8.210 nan 0.000 0.417 117 S N 0.284 115.973 115.700 -0.018 0.000 2.370 117 S HA -0.240 4.280 4.470 0.083 0.000 0.226 117 S C 2.037 176.606 174.600 -0.052 0.000 1.033 117 S CA 1.485 59.665 58.200 -0.034 0.000 1.011 117 S CB -0.512 62.646 63.200 -0.070 0.000 0.852 117 S HN 0.467 nan 8.310 nan 0.000 0.457 118 Y N 1.515 121.642 120.300 -0.290 0.000 2.176 118 Y HA 0.090 4.691 4.550 0.084 0.000 0.291 118 Y C 1.865 177.707 175.900 -0.098 0.000 1.122 118 Y CA 1.274 59.224 58.100 -0.250 0.000 1.128 118 Y CB -0.135 38.042 38.460 -0.472 0.000 1.005 118 Y HN 0.106 nan 8.280 nan 0.000 0.509 119 L N -1.266 120.029 121.223 0.119 0.000 2.341 119 L HA -0.048 4.341 4.340 0.083 0.000 0.214 119 L C 1.499 178.403 176.870 0.056 0.000 1.115 119 L CA 0.207 55.105 54.840 0.096 0.000 0.820 119 L CB -0.096 42.050 42.059 0.144 0.000 0.944 119 L HN 0.167 nan 8.230 nan 0.000 0.452 120 V N -1.132 118.832 119.914 0.083 0.000 3.050 120 V HA -0.028 4.142 4.120 0.083 0.000 0.223 120 V C 1.588 177.742 176.094 0.101 0.000 1.162 120 V CA 0.741 63.116 62.300 0.125 0.000 1.247 120 V CB -0.217 31.756 31.823 0.250 0.000 1.125 120 V HN 0.142 nan 8.190 nan 0.000 0.508 121 D N 0.862 121.337 120.400 0.125 0.000 2.127 121 D HA -0.197 4.493 4.640 0.083 0.000 0.190 121 D C 2.105 178.411 176.300 0.009 0.000 1.000 121 D CA 1.482 55.534 54.000 0.086 0.000 0.839 121 D CB -0.215 40.648 40.800 0.105 0.000 0.955 121 D HN 0.094 nan 8.370 nan 0.000 0.446 122 L N 0.534 121.735 121.223 -0.037 0.000 2.046 122 L HA -0.170 4.220 4.340 0.083 0.000 0.208 122 L C 2.045 178.874 176.870 -0.068 0.000 1.077 122 L CA 1.681 56.475 54.840 -0.077 0.000 0.747 122 L CB -1.039 40.912 42.059 -0.179 0.000 0.896 122 L HN 0.103 nan 8.230 nan 0.000 0.432 123 D N -0.453 119.902 120.400 -0.076 0.000 2.104 123 D HA -0.231 4.459 4.640 0.083 0.000 0.194 123 D C 2.331 178.641 176.300 0.016 0.000 0.994 123 D CA 1.408 55.384 54.000 -0.040 0.000 0.830 123 D CB 0.093 40.879 40.800 -0.024 0.000 0.959 123 D HN 0.192 nan 8.370 nan 0.000 0.452 124 M N -0.662 118.959 119.600 0.034 0.000 2.319 124 M HA -0.071 4.459 4.480 0.083 0.000 0.265 124 M C 2.100 178.446 176.300 0.075 0.000 1.068 124 M CA 0.390 55.732 55.300 0.071 0.000 1.118 124 M CB 0.196 32.843 32.600 0.079 0.000 1.395 124 M HN -0.006 nan 8.290 nan 0.000 0.435 125 V N 0.968 120.901 119.914 0.031 0.000 2.307 125 V HA -0.250 3.920 4.120 0.083 0.000 0.245 125 V C 2.281 178.425 176.094 0.084 0.000 1.045 125 V CA 1.607 63.931 62.300 0.041 0.000 1.024 125 V CB -0.515 31.315 31.823 0.012 0.000 0.651 125 V HN 0.444 nan 8.190 nan 0.000 0.449 126 L N -0.539 120.720 121.223 0.061 0.000 1.994 126 L HA -0.213 4.177 4.340 0.083 0.000 0.208 126 L C 2.585 179.515 176.870 0.100 0.000 1.071 126 L CA 1.839 56.720 54.840 0.070 0.000 0.745 126 L CB -0.655 41.425 42.059 0.035 0.000 0.892 126 L HN 0.262 nan 8.230 nan 0.000 0.431 127 K N -0.832 119.626 120.400 0.097 0.000 2.147 127 K HA -0.199 4.171 4.320 0.083 0.000 0.205 127 K C 2.281 178.984 176.600 0.171 0.000 1.049 127 K CA 1.491 57.846 56.287 0.114 0.000 0.936 127 K CB -0.410 32.143 32.500 0.088 0.000 0.722 127 K HN 0.425 nan 8.250 nan 0.000 0.446 128 C N 1.074 120.503 119.300 0.215 0.000 2.453 128 C HA -0.020 4.490 4.460 0.083 0.000 0.277 128 C C 2.397 177.628 174.990 0.401 0.000 1.262 128 C CA 0.447 59.666 59.018 0.334 0.000 1.718 128 C CB -0.883 27.120 27.740 0.437 0.000 2.031 128 C HN 0.392 nan 8.230 nan 0.000 0.480 129 L N 0.397 121.799 121.223 0.299 0.000 2.046 129 L HA -0.102 4.287 4.340 0.083 0.000 0.208 129 L C 3.027 180.043 176.870 0.243 0.000 1.077 129 L CA 1.690 56.696 54.840 0.277 0.000 0.747 129 L CB -0.718 41.453 42.059 0.187 0.000 0.896 129 L HN 0.355 nan 8.230 nan 0.000 0.432 130 R N -1.305 119.307 120.500 0.187 0.000 2.115 130 R HA -0.180 4.210 4.340 0.083 0.000 0.226 130 R C 2.259 178.629 176.300 0.117 0.000 1.100 130 R CA 1.296 57.475 56.100 0.131 0.000 0.980 130 R CB -0.367 29.993 30.300 0.099 0.000 0.875 130 R HN 0.277 nan 8.270 nan 0.000 0.445 131 Y N 0.144 120.448 120.300 0.007 0.000 2.133 131 Y HA -0.245 4.352 4.550 0.078 0.000 0.287 131 Y C 1.660 177.495 175.900 -0.109 0.000 1.134 131 Y CA 1.433 59.465 58.100 -0.112 0.000 1.133 131 Y CB -0.420 37.923 38.460 -0.195 0.000 0.987 131 Y HN -0.015 nan 8.280 nan 0.000 0.502 132 Y N -0.251 120.159 120.300 0.184 0.000 2.293 132 Y HA -0.172 4.426 4.550 0.080 0.000 0.291 132 Y C 2.634 178.585 175.900 0.085 0.000 1.137 132 Y CA 0.885 59.073 58.100 0.147 0.000 1.202 132 Y CB -0.568 38.010 38.460 0.197 0.000 0.990 132 Y HN 0.277 nan 8.280 nan 0.000 0.537 133 A N 0.161 123.097 122.820 0.193 0.000 1.908 133 A HA -0.187 4.183 4.320 0.083 0.000 0.218 133 A C 2.504 180.111 177.584 0.039 0.000 1.181 133 A CA 1.846 53.958 52.037 0.125 0.000 0.627 133 A CB -1.468 17.589 19.000 0.095 0.000 0.818 133 A HN 0.477 nan 8.150 nan 0.000 0.445 134 G N -2.499 106.256 108.800 -0.075 0.000 2.471 134 G HA2 -0.206 3.803 3.960 0.083 0.000 0.219 134 G HA3 -0.206 3.803 3.960 0.083 0.000 0.219 134 G C 1.346 176.124 174.900 -0.202 0.000 1.125 134 G CA 0.673 45.659 45.100 -0.191 0.000 0.775 134 G HN 0.693 nan 8.290 nan 0.000 0.548 135 W N 0.531 121.718 121.300 -0.188 0.000 2.658 135 W HA 0.280 4.963 4.660 0.039 0.000 0.263 135 W C 2.758 179.245 176.519 -0.054 0.000 1.274 135 W CA 0.165 57.421 57.345 -0.148 0.000 1.343 135 W CB 0.314 29.680 29.460 -0.156 0.000 1.106 135 W HN 0.252 nan 8.180 nan 0.000 0.615 136 A N 1.239 124.189 122.820 0.217 0.000 1.915 136 A HA -0.314 4.056 4.320 0.083 0.000 0.220 136 A C 1.322 178.970 177.584 0.106 0.000 1.198 136 A CA 2.519 54.638 52.037 0.138 0.000 0.647 136 A CB -0.918 18.134 19.000 0.086 0.000 0.825 136 A HN 0.379 nan 8.150 nan 0.000 0.456 137 D N -2.339 118.111 120.400 0.084 0.000 2.559 137 D HA 0.219 4.909 4.640 0.083 0.000 0.234 137 D C 0.515 176.840 176.300 0.041 0.000 1.226 137 D CA -0.031 54.004 54.000 0.057 0.000 0.830 137 D CB 0.065 40.887 40.800 0.037 0.000 1.028 137 D HN 0.489 nan 8.370 nan 0.000 0.492 138 K N -0.654 119.789 120.400 0.071 0.000 2.477 138 K HA 0.055 4.425 4.320 0.083 0.000 0.208 138 K C -0.559 175.959 176.600 -0.137 0.000 1.117 138 K CA -0.515 55.739 56.287 -0.056 0.000 1.039 138 K CB 0.865 33.382 32.500 0.028 0.000 0.937 138 K HN -0.008 nan 8.250 nan 0.000 0.570 139 Y N 2.799 123.019 120.300 -0.134 0.000 2.650 139 Y HA 0.171 4.764 4.550 0.071 0.000 0.343 139 Y C -0.471 175.313 175.900 -0.194 0.000 1.078 139 Y CA -1.229 56.786 58.100 -0.142 0.000 1.356 139 Y CB -0.573 37.847 38.460 -0.067 0.000 1.204 139 Y HN 0.073 nan 8.280 nan 0.000 0.508 140 H N 1.928 120.908 119.070 -0.150 0.000 2.551 140 H HA 0.523 5.107 4.556 0.047 0.000 0.358 140 H C 0.789 175.725 175.328 -0.653 0.000 1.151 140 H CA -0.071 55.807 56.048 -0.283 0.000 1.374 140 H CB 0.999 30.679 29.762 -0.136 0.000 1.473 140 H HN 0.761 nan 8.280 nan 0.000 0.574 141 G N 0.565 109.086 108.800 -0.465 0.000 2.510 141 G HA2 0.466 4.476 3.960 0.083 0.000 0.280 141 G HA3 0.466 4.476 3.960 0.083 0.000 0.280 141 G C -0.774 173.985 174.900 -0.236 0.000 1.386 141 G CA -0.848 43.868 45.100 -0.640 0.000 1.047 141 G HN 0.552 nan 8.290 nan 0.000 0.527 142 K N -0.924 119.411 120.400 -0.109 0.000 2.443 142 K HA 0.563 4.933 4.320 0.083 0.000 0.251 142 K C -0.936 175.694 176.600 0.049 0.000 0.972 142 K CA -0.729 55.545 56.287 -0.022 0.000 0.833 142 K CB 2.179 34.678 32.500 -0.003 0.000 1.317 142 K HN 0.612 nan 8.250 nan 0.000 0.441 143 T N -1.068 113.531 114.554 0.075 0.000 2.779 143 T HA 0.606 5.005 4.350 0.083 0.000 0.280 143 T C -0.096 174.673 174.700 0.115 0.000 0.987 143 T CA -0.751 61.444 62.100 0.157 0.000 0.966 143 T CB 0.181 69.196 68.868 0.246 0.000 0.933 143 T HN 0.390 nan 8.240 nan 0.000 0.442 144 I N 5.000 125.635 120.570 0.109 0.000 2.378 144 I HA 0.350 4.570 4.170 0.083 0.000 0.291 144 I C -1.885 174.291 176.117 0.097 0.000 0.992 144 I CA -2.770 58.574 61.300 0.074 0.000 1.154 144 I CB 2.423 40.442 38.000 0.031 0.000 1.315 144 I HN 0.506 nan 8.210 nan 0.000 0.448 145 P HA 0.188 nan 4.420 nan 0.000 0.230 145 P C -0.020 177.324 177.300 0.075 0.000 1.791 145 P CA 0.070 63.221 63.100 0.085 0.000 1.020 145 P CB 0.184 31.922 31.700 0.062 0.000 1.977 146 I N 1.218 121.840 120.570 0.086 0.000 2.938 146 I HA 0.050 4.270 4.170 0.083 0.000 0.285 146 I C 0.352 176.532 176.117 0.105 0.000 1.182 146 I CA -0.087 61.254 61.300 0.069 0.000 1.388 146 I CB 0.711 38.740 38.000 0.049 0.000 1.390 146 I HN 0.058 nan 8.210 nan 0.000 0.600 147 D N 4.256 124.707 120.400 0.086 0.000 2.382 147 D HA 0.432 5.122 4.640 0.083 0.000 0.240 147 D C 0.352 176.783 176.300 0.218 0.000 1.146 147 D CA 1.031 55.097 54.000 0.111 0.000 0.897 147 D CB 0.919 41.764 40.800 0.075 0.000 1.197 147 D HN 0.912 nan 8.370 nan 0.000 0.432 148 G N 1.480 110.399 108.800 0.198 0.000 2.796 148 G HA2 -0.196 3.814 3.960 0.083 0.000 0.571 148 G HA3 -0.196 3.814 3.960 0.083 0.000 0.571 148 G C -0.747 174.240 174.900 0.144 0.000 1.370 148 G CA -0.728 44.518 45.100 0.244 0.000 0.856 148 G HN 0.494 nan 8.290 nan 0.000 0.538 149 D N 0.934 121.232 120.400 -0.171 0.000 2.608 149 D HA 0.494 5.183 4.640 0.083 0.000 0.224 149 D C -0.144 175.746 176.300 -0.684 0.000 1.123 149 D CA 0.880 54.673 54.000 -0.344 0.000 1.030 149 D CB -0.513 40.085 40.800 -0.337 0.000 1.093 149 D HN 0.285 nan 8.370 nan 0.000 0.497 150 F N 0.507 120.502 119.950 0.074 0.000 2.588 150 F HA 0.360 4.936 4.527 0.082 0.000 0.310 150 F C -0.355 175.558 175.800 0.188 0.000 1.082 150 F CA -1.430 56.632 58.000 0.102 0.000 0.929 150 F CB 1.645 40.678 39.000 0.055 0.000 1.254 150 F HN -0.134 nan 8.300 nan 0.000 0.455 151 F N 2.518 122.601 119.950 0.222 0.000 2.361 151 F HA 0.655 5.229 4.527 0.078 0.000 0.364 151 F C -0.483 175.443 175.800 0.210 0.000 1.117 151 F CA -1.079 57.029 58.000 0.180 0.000 1.071 151 F CB 0.976 40.069 39.000 0.156 0.000 1.188 151 F HN 0.274 nan 8.300 nan 0.000 0.464 152 S N 6.943 122.641 115.700 -0.003 0.000 2.500 152 S HA 0.803 5.323 4.470 0.083 0.000 0.301 152 S C -1.411 173.065 174.600 -0.208 0.000 1.092 152 S CA -0.288 57.787 58.200 -0.208 0.000 1.030 152 S CB 0.680 63.832 63.200 -0.080 0.000 1.031 152 S HN 0.697 nan 8.310 nan 0.000 0.483 153 Y N 0.115 120.168 120.300 -0.413 0.000 2.638 153 Y HA 0.785 5.382 4.550 0.077 0.000 0.335 153 Y C -0.596 175.195 175.900 -0.181 0.000 1.155 153 Y CA -1.017 56.910 58.100 -0.289 0.000 1.046 153 Y CB 0.906 39.133 38.460 -0.388 0.000 1.303 153 Y HN 0.567 nan 8.280 nan 0.000 0.460 154 T N -0.325 114.288 114.554 0.098 0.000 2.887 154 T HA 0.793 5.193 4.350 0.083 0.000 0.288 154 T C -0.956 173.802 174.700 0.098 0.000 1.021 154 T CA -1.052 61.071 62.100 0.038 0.000 1.000 154 T CB 2.036 70.929 68.868 0.042 0.000 1.034 154 T HN 0.832 nan 8.240 nan 0.000 0.467 155 R N 0.598 121.158 120.500 0.101 0.000 2.599 155 R HA 0.399 4.789 4.340 0.083 0.000 0.295 155 R C -0.615 175.802 176.300 0.195 0.000 0.963 155 R CA -0.727 55.432 56.100 0.098 0.000 0.883 155 R CB 1.395 31.768 30.300 0.121 0.000 1.171 155 R HN 0.749 nan 8.270 nan 0.000 0.450 156 H N 1.906 120.982 119.070 0.010 0.000 2.818 156 H HA 0.136 4.732 4.556 0.067 0.000 0.269 156 H C -0.404 174.978 175.328 0.089 0.000 1.277 156 H CA -0.447 55.620 56.048 0.032 0.000 1.290 156 H CB 0.877 30.619 29.762 -0.032 0.000 1.479 156 H HN 0.361 nan 8.280 nan 0.000 0.507 157 E N 3.838 124.156 120.200 0.197 0.000 2.318 157 E HA 0.174 4.573 4.350 0.083 0.000 0.265 157 E C -2.342 174.381 176.600 0.204 0.000 1.069 157 E CA -2.136 54.367 56.400 0.171 0.000 0.893 157 E CB 0.802 30.586 29.700 0.141 0.000 1.076 157 E HN 0.382 nan 8.360 nan 0.000 0.414 158 P HA -0.030 nan 4.420 nan 0.000 0.274 158 P C 0.496 177.947 177.300 0.251 0.000 1.231 158 P CA -0.130 63.149 63.100 0.299 0.000 0.790 158 P CB 0.699 32.687 31.700 0.480 0.000 0.951 159 V N 0.939 120.925 119.914 0.119 0.000 2.427 159 V HA 0.016 4.186 4.120 0.083 0.000 0.248 159 V C 1.481 177.482 176.094 -0.154 0.000 1.051 159 V CA 2.651 64.956 62.300 0.007 0.000 1.048 159 V CB -1.431 30.373 31.823 -0.032 0.000 0.666 159 V HN 1.047 nan 8.190 nan 0.000 0.456 160 G N -1.023 107.518 108.800 -0.432 0.000 2.254 160 G HA2 -0.133 3.877 3.960 0.083 0.000 0.193 160 G HA3 -0.133 3.877 3.960 0.083 0.000 0.193 160 G C -0.530 173.930 174.900 -0.733 0.000 1.233 160 G CA -0.250 44.138 45.100 -1.186 0.000 1.290 160 G HN 0.209 nan 8.290 nan 0.000 0.517 161 V N 1.304 120.933 119.914 -0.475 0.000 2.405 161 V HA 0.409 4.578 4.120 0.083 0.000 0.264 161 V C 0.335 176.341 176.094 -0.147 0.000 1.048 161 V CA -0.156 61.992 62.300 -0.253 0.000 0.966 161 V CB 0.256 31.959 31.823 -0.200 0.000 1.015 161 V HN 0.801 nan 8.190 nan 0.000 0.477 162 C N 4.845 124.098 119.300 -0.078 0.000 2.264 162 C HA 0.669 5.179 4.460 0.083 0.000 0.324 162 C C 1.065 176.054 174.990 -0.001 0.000 1.267 162 C CA -0.992 58.022 59.018 -0.008 0.000 1.618 162 C CB 0.268 28.079 27.740 0.118 0.000 2.278 162 C HN 0.987 nan 8.230 nan 0.000 0.499 163 G N 3.166 111.964 108.800 -0.004 0.000 2.333 163 G HA2 0.501 4.511 3.960 0.083 0.000 0.290 163 G HA3 0.501 4.511 3.960 0.083 0.000 0.290 163 G C -0.706 174.219 174.900 0.040 0.000 1.150 163 G CA -0.109 44.997 45.100 0.010 0.000 0.895 163 G HN 0.815 nan 8.290 nan 0.000 0.444 164 Q N 1.686 121.512 119.800 0.043 0.000 2.325 164 Q HA 0.428 4.817 4.340 0.083 0.000 0.270 164 Q C -0.725 175.301 176.000 0.044 0.000 1.020 164 Q CA -0.448 55.386 55.803 0.051 0.000 0.785 164 Q CB 2.725 31.493 28.738 0.049 0.000 1.259 164 Q HN 0.538 nan 8.270 nan 0.000 0.452 165 I N 4.862 125.462 120.570 0.051 0.000 2.354 165 I HA 0.403 4.623 4.170 0.083 0.000 0.286 165 I C -0.135 175.920 176.117 -0.103 0.000 1.007 165 I CA -0.718 60.608 61.300 0.043 0.000 1.167 165 I CB 0.729 38.860 38.000 0.217 0.000 1.320 165 I HN 0.523 nan 8.210 nan 0.000 0.458 166 I N 5.625 126.139 120.570 -0.093 0.000 2.562 166 I HA 0.715 4.934 4.170 0.083 0.000 0.301 166 I C -2.508 173.491 176.117 -0.195 0.000 1.003 166 I CA -2.256 58.948 61.300 -0.161 0.000 1.127 166 I CB 1.860 39.805 38.000 -0.091 0.000 1.304 166 I HN 0.228 nan 8.210 nan 0.000 0.446 167 P HA 0.063 nan 4.420 nan 0.000 0.277 167 P C -0.013 177.102 177.300 -0.309 0.000 1.276 167 P CA -0.132 62.700 63.100 -0.446 0.000 0.788 167 P CB 0.466 31.773 31.700 -0.654 0.000 1.114 168 W N 0.554 121.771 121.300 -0.139 0.000 3.211 168 W HA 0.025 4.736 4.660 0.085 0.000 0.292 168 W C 0.970 177.362 176.519 -0.212 0.000 1.268 168 W CA 0.220 57.483 57.345 -0.137 0.000 1.702 168 W CB -1.552 27.841 29.460 -0.113 0.000 1.092 168 W HN 0.230 nan 8.180 nan 0.000 0.643 169 N N 2.300 120.744 118.700 -0.427 0.000 2.120 169 N HA -0.195 4.595 4.740 0.083 0.000 0.188 169 N C -0.087 175.000 175.510 -0.706 0.000 1.024 169 N CA 1.040 53.821 53.050 -0.449 0.000 0.852 169 N CB -1.194 36.892 38.487 -0.667 0.000 1.003 169 N HN 0.105 nan 8.380 nan 0.000 0.424 170 F N -0.488 119.351 119.950 -0.184 0.000 2.769 170 F HA 0.436 5.015 4.527 0.085 0.000 0.358 170 F C -1.820 173.871 175.800 -0.181 0.000 1.285 170 F CA -2.134 55.757 58.000 -0.183 0.000 1.199 170 F CB 2.151 40.988 39.000 -0.272 0.000 1.558 170 F HN -0.166 nan 8.300 nan 0.000 0.583 171 P HA -0.230 nan 4.420 nan 0.000 0.213 171 P C 1.911 179.200 177.300 -0.019 0.000 1.176 171 P CA 1.762 64.858 63.100 -0.007 0.000 0.919 171 P CB 0.400 32.106 31.700 0.011 0.000 0.791 172 L N -2.077 119.139 121.223 -0.011 0.000 2.027 172 L HA -0.152 4.238 4.340 0.083 0.000 0.206 172 L C 2.471 179.293 176.870 -0.080 0.000 1.074 172 L CA 0.950 55.777 54.840 -0.021 0.000 0.745 172 L CB -0.954 41.106 42.059 0.001 0.000 0.898 172 L HN -0.018 nan 8.230 nan 0.000 0.433 173 L N -0.727 120.412 121.223 -0.140 0.000 2.046 173 L HA -0.206 4.184 4.340 0.083 0.000 0.208 173 L C 2.497 179.059 176.870 -0.512 0.000 1.077 173 L CA 1.773 56.391 54.840 -0.370 0.000 0.747 173 L CB -0.395 41.342 42.059 -0.536 0.000 0.896 173 L HN 0.167 nan 8.230 nan 0.000 0.432 174 M N -0.914 118.469 119.600 -0.361 0.000 2.159 174 M HA -0.245 4.284 4.480 0.083 0.000 0.263 174 M C 2.268 178.527 176.300 -0.069 0.000 1.063 174 M CA 1.638 56.808 55.300 -0.217 0.000 1.110 174 M CB -1.219 31.301 32.600 -0.134 0.000 1.374 174 M HN 0.522 nan 8.290 nan 0.000 0.411 175 Q N -0.126 119.631 119.800 -0.072 0.000 2.084 175 Q HA -0.128 4.262 4.340 0.083 0.000 0.202 175 Q C 2.025 178.018 176.000 -0.013 0.000 0.978 175 Q CA 1.916 57.698 55.803 -0.035 0.000 0.844 175 Q CB 0.012 28.730 28.738 -0.034 0.000 0.898 175 Q HN 0.485 nan 8.270 nan 0.000 0.426 176 A N 0.012 122.827 122.820 -0.008 0.000 1.898 176 A HA -0.172 4.198 4.320 0.083 0.000 0.216 176 A C 1.555 179.250 177.584 0.186 0.000 1.181 176 A CA 1.146 53.224 52.037 0.067 0.000 0.620 176 A CB -1.101 17.945 19.000 0.078 0.000 0.819 176 A HN 0.623 nan 8.150 nan 0.000 0.442 177 W N 0.447 121.731 121.300 -0.026 0.000 2.364 177 W HA -0.051 4.663 4.660 0.090 0.000 0.281 177 W C 2.010 178.453 176.519 -0.128 0.000 1.219 177 W CA 1.303 58.622 57.345 -0.044 0.000 1.220 177 W CB -0.187 29.239 29.460 -0.057 0.000 1.127 177 W HN 0.271 nan 8.180 nan 0.000 0.556 178 K N -0.614 119.845 120.400 0.097 0.000 2.141 178 K HA 0.117 4.487 4.320 0.083 0.000 0.202 178 K C 2.062 178.562 176.600 -0.166 0.000 1.045 178 K CA 0.466 56.741 56.287 -0.019 0.000 0.971 178 K CB -0.830 31.687 32.500 0.028 0.000 0.795 178 K HN 0.178 nan 8.250 nan 0.000 0.459 179 L N 0.556 121.709 121.223 -0.117 0.000 2.093 179 L HA -0.094 4.296 4.340 0.083 0.000 0.208 179 L C 2.420 179.178 176.870 -0.187 0.000 1.085 179 L CA 1.367 56.116 54.840 -0.152 0.000 0.755 179 L CB -1.017 40.969 42.059 -0.121 0.000 0.904 179 L HN 0.268 nan 8.230 nan 0.000 0.435 180 G N 1.334 110.020 108.800 -0.189 0.000 2.587 180 G HA2 -0.232 3.778 3.960 0.083 0.000 0.217 180 G HA3 -0.232 3.778 3.960 0.083 0.000 0.217 180 G C -0.514 174.037 174.900 -0.583 0.000 1.240 180 G CA 1.029 45.982 45.100 -0.244 0.000 0.794 180 G HN 0.309 nan 8.290 nan 0.000 0.580 181 P HA -0.013 nan 4.420 nan 0.000 0.217 181 P C 2.036 178.891 177.300 -0.742 0.000 1.151 181 P CA 2.009 64.549 63.100 -0.934 0.000 0.828 181 P CB -0.154 31.000 31.700 -0.910 0.000 0.788 182 A N 0.397 122.647 122.820 -0.949 0.000 1.877 182 A HA -0.121 4.249 4.320 0.083 0.000 0.216 182 A C 2.457 179.957 177.584 -0.141 0.000 1.186 182 A CA 1.440 53.042 52.037 -0.726 0.000 0.620 182 A CB -1.558 17.108 19.000 -0.557 0.000 0.822 182 A HN 0.122 nan 8.150 nan 0.000 0.443 183 L N -1.042 120.163 121.223 -0.030 0.000 2.131 183 L HA -0.083 4.307 4.340 0.083 0.000 0.206 183 L C 3.056 180.109 176.870 0.305 0.000 1.087 183 L CA 0.812 55.837 54.840 0.308 0.000 0.767 183 L CB -0.588 41.659 42.059 0.314 0.000 0.917 183 L HN 0.423 nan 8.230 nan 0.000 0.441 184 A N 0.375 123.273 122.820 0.130 0.000 1.978 184 A HA -0.206 4.164 4.320 0.083 0.000 0.220 184 A C 2.237 179.869 177.584 0.080 0.000 1.170 184 A CA 2.251 54.366 52.037 0.129 0.000 0.636 184 A CB -0.861 18.232 19.000 0.155 0.000 0.810 184 A HN 0.514 nan 8.150 nan 0.000 0.448 185 T N -4.481 110.102 114.554 0.049 0.000 3.144 185 T HA 0.419 4.819 4.350 0.083 0.000 0.249 185 T C 1.260 176.028 174.700 0.114 0.000 1.089 185 T CA 0.973 63.118 62.100 0.075 0.000 0.989 185 T CB 0.059 68.966 68.868 0.065 0.000 0.992 185 T HN 1.702 nan 8.240 nan 0.000 0.540 186 G N 1.529 110.404 108.800 0.126 0.000 2.143 186 G HA2 -0.245 3.765 3.960 0.083 0.000 0.249 186 G HA3 -0.245 3.765 3.960 0.083 0.000 0.249 186 G C 0.009 175.233 174.900 0.540 0.000 0.981 186 G CA -0.212 44.945 45.100 0.095 0.000 0.665 186 G HN 0.587 nan 8.290 nan 0.000 0.528 187 N N -0.458 118.542 118.700 0.500 0.000 2.379 187 N HA 0.565 5.355 4.740 0.083 0.000 0.260 187 N C 0.599 176.386 175.510 0.461 0.000 1.254 187 N CA 0.572 53.865 53.050 0.406 0.000 0.958 187 N CB 1.717 40.328 38.487 0.207 0.000 1.208 187 N HN 0.739 nan 8.380 nan 0.000 0.532 188 V N -2.176 117.847 119.914 0.181 0.000 2.919 188 V HA 0.744 4.914 4.120 0.083 0.000 0.316 188 V C -0.128 175.947 176.094 -0.032 0.000 1.077 188 V CA -0.744 61.582 62.300 0.044 0.000 0.977 188 V CB 1.711 33.563 31.823 0.049 0.000 1.039 188 V HN 0.245 nan 8.190 nan 0.000 0.441 189 V N 2.301 122.172 119.914 -0.072 0.000 2.735 189 V HA 0.604 4.774 4.120 0.083 0.000 0.310 189 V C -0.567 175.491 176.094 -0.060 0.000 1.061 189 V CA -0.533 61.732 62.300 -0.058 0.000 0.913 189 V CB 2.160 33.944 31.823 -0.065 0.000 1.005 189 V HN 0.794 nan 8.190 nan 0.000 0.428 190 V N 5.245 125.133 119.914 -0.043 0.000 2.325 190 V HA 0.455 4.625 4.120 0.083 0.000 0.280 190 V C -0.205 175.885 176.094 -0.007 0.000 1.016 190 V CA -0.211 62.068 62.300 -0.035 0.000 0.818 190 V CB 1.353 33.143 31.823 -0.056 0.000 1.019 190 V HN 0.889 nan 8.190 nan 0.000 0.434 191 M N 4.873 124.477 119.600 0.006 0.000 2.336 191 M HA 0.582 5.112 4.480 0.083 0.000 0.342 191 M C -0.664 175.660 176.300 0.040 0.000 1.128 191 M CA -0.528 54.783 55.300 0.019 0.000 1.016 191 M CB 1.395 33.998 32.600 0.005 0.000 1.665 191 M HN 0.369 nan 8.290 nan 0.000 0.445 192 K N 5.029 125.456 120.400 0.046 0.000 2.394 192 K HA 0.426 4.796 4.320 0.083 0.000 0.260 192 K C -1.328 175.305 176.600 0.055 0.000 0.967 192 K CA -0.397 55.926 56.287 0.060 0.000 0.855 192 K CB 1.078 33.621 32.500 0.071 0.000 1.101 192 K HN 0.675 nan 8.250 nan 0.000 0.433 193 V N 0.809 120.764 119.914 0.068 0.000 2.863 193 V HA 0.699 4.869 4.120 0.083 0.000 0.307 193 V C 0.394 176.541 176.094 0.087 0.000 1.061 193 V CA -1.122 61.219 62.300 0.069 0.000 1.024 193 V CB 1.200 33.073 31.823 0.083 0.000 1.049 193 V HN 0.724 nan 8.190 nan 0.000 0.471 194 A N 2.764 125.642 122.820 0.097 0.000 2.477 194 A HA 0.290 4.660 4.320 0.083 0.000 0.246 194 A C 1.329 179.013 177.584 0.166 0.000 1.078 194 A CA 0.274 52.400 52.037 0.148 0.000 0.770 194 A CB 0.001 19.136 19.000 0.225 0.000 1.011 194 A HN 1.122 nan 8.150 nan 0.000 0.494 195 E N 2.245 122.515 120.200 0.116 0.000 2.160 195 E HA -0.294 4.106 4.350 0.083 0.000 0.195 195 E C 1.045 177.797 176.600 0.254 0.000 0.991 195 E CA 1.818 58.274 56.400 0.093 0.000 0.810 195 E CB -0.270 29.325 29.700 -0.175 0.000 0.742 195 E HN 0.843 nan 8.360 nan 0.000 0.466 196 Q N 0.675 120.570 119.800 0.158 0.000 2.311 196 Q HA -0.002 4.388 4.340 0.083 0.000 0.203 196 Q C 0.693 176.748 176.000 0.091 0.000 0.954 196 Q CA 1.632 57.478 55.803 0.071 0.000 0.885 196 Q CB 0.434 29.093 28.738 -0.132 0.000 0.963 196 Q HN 0.473 nan 8.270 nan 0.000 0.471 197 T N -3.799 110.841 114.554 0.144 0.000 3.734 197 T HA 0.275 4.674 4.350 0.083 0.000 0.238 197 T C -2.471 172.294 174.700 0.109 0.000 1.205 197 T CA -1.204 60.961 62.100 0.108 0.000 1.606 197 T CB 1.040 69.976 68.868 0.113 0.000 0.832 197 T HN -0.052 nan 8.240 nan 0.000 0.655 198 P HA 0.212 nan 4.420 nan 0.000 0.234 198 P C 1.654 179.004 177.300 0.082 0.000 1.175 198 P CA -0.107 63.065 63.100 0.119 0.000 0.801 198 P CB 0.349 32.152 31.700 0.170 0.000 0.891 199 L N 0.585 121.838 121.223 0.051 0.000 1.990 199 L HA -0.176 4.214 4.340 0.083 0.000 0.213 199 L C 2.824 179.748 176.870 0.090 0.000 1.072 199 L CA 2.799 57.666 54.840 0.044 0.000 0.755 199 L CB -2.168 39.894 42.059 0.004 0.000 0.889 199 L HN 0.112 nan 8.230 nan 0.000 0.432 200 T N -2.009 112.588 114.554 0.071 0.000 2.708 200 T HA -0.153 4.246 4.350 0.083 0.000 0.266 200 T C 1.980 176.762 174.700 0.136 0.000 1.037 200 T CA 1.025 63.185 62.100 0.101 0.000 1.146 200 T CB -0.551 68.347 68.868 0.049 0.000 0.865 200 T HN 0.336 nan 8.240 nan 0.000 0.435 201 A N 1.559 124.433 122.820 0.089 0.000 1.972 201 A HA 0.151 4.521 4.320 0.083 0.000 0.219 201 A C 2.429 180.057 177.584 0.073 0.000 1.169 201 A CA 1.291 53.365 52.037 0.062 0.000 0.635 201 A CB -0.897 18.130 19.000 0.045 0.000 0.810 201 A HN 0.562 nan 8.150 nan 0.000 0.446 202 L N -2.480 118.825 121.223 0.136 0.000 2.156 202 L HA -0.127 4.263 4.340 0.083 0.000 0.208 202 L C 2.520 179.530 176.870 0.233 0.000 1.095 202 L CA 1.315 56.288 54.840 0.222 0.000 0.770 202 L CB -0.536 41.643 42.059 0.200 0.000 0.914 202 L HN 0.554 nan 8.230 nan 0.000 0.439 203 Y N 0.174 120.538 120.300 0.107 0.000 2.200 203 Y HA -0.176 4.424 4.550 0.083 0.000 0.290 203 Y C 2.372 178.321 175.900 0.082 0.000 1.137 203 Y CA 1.247 59.429 58.100 0.137 0.000 1.163 203 Y CB -0.179 38.417 38.460 0.227 0.000 0.988 203 Y HN -0.173 nan 8.280 nan 0.000 0.518 204 V N 0.467 120.398 119.914 0.028 0.000 2.469 204 V HA -0.344 3.826 4.120 0.083 0.000 0.251 204 V C 2.642 178.582 176.094 -0.258 0.000 1.064 204 V CA 1.656 63.899 62.300 -0.094 0.000 1.066 204 V CB -1.523 30.284 31.823 -0.027 0.000 0.667 204 V HN 0.571 nan 8.190 nan 0.000 0.461 205 A N 0.238 122.855 122.820 -0.339 0.000 1.940 205 A HA -0.298 4.071 4.320 0.083 0.000 0.219 205 A C 2.082 179.195 177.584 -0.784 0.000 1.176 205 A CA 2.349 53.886 52.037 -0.833 0.000 0.631 205 A CB -0.766 17.470 19.000 -1.273 0.000 0.814 205 A HN 0.576 nan 8.150 nan 0.000 0.446 206 N N -0.026 118.463 118.700 -0.352 0.000 2.120 206 N HA -0.063 4.727 4.740 0.083 0.000 0.188 206 N C 1.544 176.935 175.510 -0.199 0.000 1.024 206 N CA 1.363 54.326 53.050 -0.145 0.000 0.852 206 N CB -0.367 38.032 38.487 -0.146 0.000 1.003 206 N HN 0.506 nan 8.380 nan 0.000 0.424 207 L N -0.135 120.913 121.223 -0.292 0.000 2.141 207 L HA -0.050 4.339 4.340 0.083 0.000 0.209 207 L C 2.027 178.863 176.870 -0.056 0.000 1.094 207 L CA 0.618 55.359 54.840 -0.166 0.000 0.763 207 L CB -0.292 41.677 42.059 -0.150 0.000 0.908 207 L HN 0.199 nan 8.230 nan 0.000 0.437 208 I N 0.119 120.617 120.570 -0.121 0.000 2.315 208 I HA -0.302 3.917 4.170 0.083 0.000 0.248 208 I C 2.735 178.934 176.117 0.137 0.000 1.117 208 I CA 1.297 62.556 61.300 -0.068 0.000 1.404 208 I CB -0.197 37.608 38.000 -0.325 0.000 1.071 208 I HN 0.256 nan 8.210 nan 0.000 0.419 209 K N 1.110 121.568 120.400 0.096 0.000 2.057 209 K HA -0.245 4.124 4.320 0.083 0.000 0.206 209 K C 2.081 178.750 176.600 0.116 0.000 1.050 209 K CA 1.619 58.004 56.287 0.162 0.000 0.935 209 K CB -0.084 32.534 32.500 0.197 0.000 0.715 209 K HN 0.257 nan 8.250 nan 0.000 0.439 210 E N -0.050 120.192 120.200 0.070 0.000 2.106 210 E HA -0.164 4.236 4.350 0.083 0.000 0.192 210 E C 1.722 178.367 176.600 0.075 0.000 0.984 210 E CA 0.914 57.346 56.400 0.052 0.000 0.806 210 E CB -0.102 29.605 29.700 0.012 0.000 0.750 210 E HN 0.450 nan 8.360 nan 0.000 0.458 211 A N 0.066 122.959 122.820 0.120 0.000 2.019 211 A HA -0.016 4.354 4.320 0.083 0.000 0.219 211 A C 1.905 179.531 177.584 0.070 0.000 1.164 211 A CA 1.647 53.764 52.037 0.134 0.000 0.644 211 A CB -0.509 18.662 19.000 0.285 0.000 0.805 211 A HN 0.537 nan 8.150 nan 0.000 0.449 212 G N -3.182 105.686 108.800 0.113 0.000 2.175 212 G HA2 -0.153 3.857 3.960 0.083 0.000 0.182 212 G HA3 -0.153 3.857 3.960 0.083 0.000 0.182 212 G C -0.017 174.901 174.900 0.030 0.000 1.003 212 G CA -0.208 44.920 45.100 0.048 0.000 0.666 212 G HN 0.279 nan 8.290 nan 0.000 0.506 213 F N 1.917 121.877 119.950 0.016 0.000 2.572 213 F HA 0.399 4.975 4.527 0.081 0.000 0.370 213 F C -1.122 174.648 175.800 -0.050 0.000 1.103 213 F CA -1.279 56.697 58.000 -0.040 0.000 1.286 213 F CB 0.286 39.198 39.000 -0.146 0.000 1.105 213 F HN -0.091 nan 8.300 nan 0.000 0.583 214 P HA 0.048 nan 4.420 nan 0.000 0.268 214 P C -2.542 174.751 177.300 -0.013 0.000 1.208 214 P CA -0.830 62.305 63.100 0.059 0.000 0.777 214 P CB 0.046 31.813 31.700 0.111 0.000 0.875 215 P HA 0.064 nan 4.420 nan 0.000 0.264 215 P C 0.937 178.170 177.300 -0.112 0.000 1.193 215 P CA 1.326 64.370 63.100 -0.094 0.000 0.763 215 P CB 0.072 31.725 31.700 -0.079 0.000 0.810 216 G N 1.557 110.255 108.800 -0.170 0.000 2.195 216 G HA2 -0.292 3.718 3.960 0.083 0.000 0.246 216 G HA3 -0.292 3.718 3.960 0.083 0.000 0.246 216 G C 1.003 175.805 174.900 -0.163 0.000 0.984 216 G CA 0.196 45.204 45.100 -0.153 0.000 0.633 216 G HN 0.405 nan 8.290 nan 0.000 0.525 217 V N -0.265 119.508 119.914 -0.234 0.000 2.427 217 V HA 0.112 4.282 4.120 0.083 0.000 0.248 217 V C 1.386 177.301 176.094 -0.299 0.000 1.051 217 V CA 1.999 64.053 62.300 -0.410 0.000 1.048 217 V CB 0.257 31.607 31.823 -0.788 0.000 0.666 217 V HN 0.378 nan 8.190 nan 0.000 0.456 218 V N 1.396 121.184 119.914 -0.209 0.000 2.577 218 V HA 0.488 4.658 4.120 0.083 0.000 0.303 218 V C -0.861 175.241 176.094 0.013 0.000 1.042 218 V CA -0.806 61.418 62.300 -0.128 0.000 0.872 218 V CB 1.898 33.602 31.823 -0.200 0.000 0.998 218 V HN 0.418 nan 8.190 nan 0.000 0.423 219 N N 5.197 123.901 118.700 0.007 0.000 2.258 219 N HA 0.647 5.437 4.740 0.083 0.000 0.299 219 N C -1.313 174.250 175.510 0.088 0.000 1.047 219 N CA -0.432 52.644 53.050 0.042 0.000 0.814 219 N CB 3.081 41.525 38.487 -0.072 0.000 1.413 219 N HN 0.484 nan 8.380 nan 0.000 0.478 220 I N 1.520 122.196 120.570 0.176 0.000 2.436 220 I HA 0.327 4.547 4.170 0.083 0.000 0.289 220 I C -0.481 175.726 176.117 0.149 0.000 1.010 220 I CA -0.976 60.405 61.300 0.135 0.000 1.098 220 I CB 2.174 40.249 38.000 0.125 0.000 1.266 220 I HN 0.050 nan 8.210 nan 0.000 0.434 221 V N 7.989 127.968 119.914 0.108 0.000 2.284 221 V HA 0.302 4.471 4.120 0.083 0.000 0.274 221 V C -2.072 174.091 176.094 0.114 0.000 1.023 221 V CA -1.528 60.836 62.300 0.108 0.000 0.808 221 V CB 1.162 33.024 31.823 0.066 0.000 1.035 221 V HN 0.567 nan 8.190 nan 0.000 0.445 222 P HA 0.603 nan 4.420 nan 0.000 0.274 222 P C 0.193 177.571 177.300 0.131 0.000 1.237 222 P CA 0.432 63.640 63.100 0.181 0.000 0.793 222 P CB 2.199 34.048 31.700 0.249 0.000 0.977 223 G N 0.367 109.144 108.800 -0.038 0.000 2.368 223 G HA2 0.271 4.281 3.960 0.083 0.000 0.269 223 G HA3 0.271 4.281 3.960 0.083 0.000 0.269 223 G C -1.690 172.838 174.900 -0.620 0.000 1.291 223 G CA -0.832 44.023 45.100 -0.408 0.000 0.903 223 G HN 0.305 nan 8.290 nan 0.000 0.483 224 F N 0.830 120.667 119.950 -0.188 0.000 2.403 224 F HA 0.531 5.107 4.527 0.083 0.000 0.326 224 F C 1.803 177.575 175.800 -0.046 0.000 1.081 224 F CA 0.185 58.093 58.000 -0.154 0.000 1.041 224 F CB 1.816 40.727 39.000 -0.148 0.000 1.234 224 F HN 0.673 nan 8.300 nan 0.000 0.503 225 G N 1.008 109.932 108.800 0.207 0.000 2.484 225 G HA2 -0.156 3.854 3.960 0.083 0.000 0.215 225 G HA3 -0.156 3.854 3.960 0.083 0.000 0.215 225 G C -1.034 173.926 174.900 0.099 0.000 1.219 225 G CA 0.659 45.847 45.100 0.147 0.000 0.791 225 G HN 0.462 nan 8.290 nan 0.000 0.550 226 P HA 0.023 nan 4.420 nan 0.000 0.231 226 P C 1.577 178.907 177.300 0.050 0.000 1.158 226 P CA 1.788 64.908 63.100 0.034 0.000 0.763 226 P CB 0.117 31.819 31.700 0.003 0.000 0.805 227 T N -4.002 110.608 114.554 0.094 0.000 3.535 227 T HA 0.259 4.659 4.350 0.083 0.000 0.223 227 T C 1.919 176.665 174.700 0.076 0.000 0.933 227 T CA 0.563 62.719 62.100 0.094 0.000 1.445 227 T CB -1.073 67.886 68.868 0.152 0.000 1.286 227 T HN -0.131 nan 8.240 nan 0.000 0.436 228 A N 1.779 124.645 122.820 0.077 0.000 1.877 228 A HA 0.254 4.623 4.320 0.083 0.000 0.216 228 A C 2.630 180.255 177.584 0.067 0.000 1.186 228 A CA 1.970 54.044 52.037 0.061 0.000 0.620 228 A CB -1.775 17.250 19.000 0.043 0.000 0.822 228 A HN 0.691 nan 8.150 nan 0.000 0.443 229 G N -0.395 108.452 108.800 0.079 0.000 2.459 229 G HA2 -0.058 3.952 3.960 0.083 0.000 0.217 229 G HA3 -0.058 3.952 3.960 0.083 0.000 0.217 229 G C 1.770 176.706 174.900 0.060 0.000 1.183 229 G CA 1.695 46.849 45.100 0.090 0.000 0.776 229 G HN 0.866 nan 8.290 nan 0.000 0.552 230 A N 0.958 123.801 122.820 0.039 0.000 1.972 230 A HA 0.315 4.685 4.320 0.083 0.000 0.219 230 A C 2.789 180.389 177.584 0.028 0.000 1.169 230 A CA 2.113 54.158 52.037 0.014 0.000 0.635 230 A CB -0.661 18.340 19.000 0.001 0.000 0.810 230 A HN 0.817 nan 8.150 nan 0.000 0.446 231 A N 0.061 122.908 122.820 0.044 0.000 1.902 231 A HA -0.085 4.285 4.320 0.083 0.000 0.217 231 A C 2.102 179.740 177.584 0.090 0.000 1.181 231 A CA 1.521 53.592 52.037 0.056 0.000 0.623 231 A CB -0.552 18.486 19.000 0.063 0.000 0.818 231 A HN 0.505 nan 8.150 nan 0.000 0.443 232 I N -0.371 120.246 120.570 0.080 0.000 2.202 232 I HA -0.246 3.974 4.170 0.083 0.000 0.242 232 I C 2.939 179.100 176.117 0.074 0.000 1.091 232 I CA 1.053 62.400 61.300 0.079 0.000 1.368 232 I CB -0.347 37.687 38.000 0.057 0.000 1.058 232 I HN 0.344 nan 8.210 nan 0.000 0.410 233 A N 0.479 123.330 122.820 0.051 0.000 2.019 233 A HA -0.189 4.181 4.320 0.083 0.000 0.219 233 A C 2.377 179.977 177.584 0.028 0.000 1.164 233 A CA 2.104 54.158 52.037 0.029 0.000 0.644 233 A CB -0.574 18.426 19.000 0.000 0.000 0.805 233 A HN 0.542 nan 8.150 nan 0.000 0.449 234 S N -1.861 113.860 115.700 0.036 0.000 2.517 234 S HA 0.059 4.579 4.470 0.083 0.000 0.214 234 S C 0.778 175.400 174.600 0.036 0.000 0.991 234 S CA -0.286 57.926 58.200 0.019 0.000 0.906 234 S CB -0.506 62.690 63.200 -0.006 0.000 0.789 234 S HN 0.577 nan 8.310 nan 0.000 0.513 235 H N 3.351 122.415 119.070 -0.010 0.000 3.070 235 H HA 0.059 4.665 4.556 0.083 0.000 0.313 235 H C 1.243 176.563 175.328 -0.013 0.000 0.997 235 H CA 1.278 57.320 56.048 -0.010 0.000 1.438 235 H CB 0.828 30.584 29.762 -0.009 0.000 1.455 235 H HN 0.678 nan 8.280 nan 0.000 0.575 236 E N 2.117 122.389 120.200 0.120 0.000 2.418 236 E HA -0.142 4.258 4.350 0.083 0.000 0.197 236 E C 0.532 177.250 176.600 0.197 0.000 1.026 236 E CA 1.127 57.598 56.400 0.119 0.000 0.862 236 E CB 0.238 29.948 29.700 0.018 0.000 0.799 236 E HN 0.445 nan 8.360 nan 0.000 0.518 237 D N 0.299 120.947 120.400 0.414 0.000 2.368 237 D HA 0.076 4.766 4.640 0.083 0.000 0.218 237 D C -0.798 175.480 176.300 -0.036 0.000 1.112 237 D CA -0.106 53.970 54.000 0.126 0.000 0.834 237 D CB 0.738 41.598 40.800 0.100 0.000 0.953 237 D HN -0.030 nan 8.370 nan 0.000 0.505 238 V N 1.602 121.508 119.914 -0.014 0.000 2.383 238 V HA 0.144 4.314 4.120 0.083 0.000 0.275 238 V C 0.857 176.925 176.094 -0.044 0.000 1.036 238 V CA -0.431 61.827 62.300 -0.070 0.000 0.889 238 V CB 1.736 33.531 31.823 -0.046 0.000 0.985 238 V HN 0.078 nan 8.190 nan 0.000 0.459 239 D N 3.200 123.553 120.400 -0.079 0.000 2.249 239 D HA 0.037 4.727 4.640 0.083 0.000 0.205 239 D C 0.718 176.977 176.300 -0.069 0.000 0.962 239 D CA 0.856 54.813 54.000 -0.072 0.000 0.860 239 D CB 0.814 41.551 40.800 -0.106 0.000 0.955 239 D HN 0.488 nan 8.370 nan 0.000 0.505 240 K N 0.458 120.814 120.400 -0.073 0.000 2.523 240 K HA 0.405 4.774 4.320 0.083 0.000 0.257 240 K C -2.081 174.488 176.600 -0.052 0.000 0.932 240 K CA -0.600 55.639 56.287 -0.080 0.000 0.812 240 K CB 3.166 35.587 32.500 -0.130 0.000 1.326 240 K HN -0.191 nan 8.250 nan 0.000 0.433 241 V N 2.675 122.565 119.914 -0.040 0.000 2.577 241 V HA 0.810 4.980 4.120 0.083 0.000 0.303 241 V C -1.565 174.536 176.094 0.011 0.000 1.042 241 V CA -0.294 62.006 62.300 -0.000 0.000 0.872 241 V CB 1.492 33.326 31.823 0.018 0.000 0.998 241 V HN 0.894 nan 8.190 nan 0.000 0.423 242 A N 6.699 129.542 122.820 0.039 0.000 2.304 242 A HA 0.823 5.193 4.320 0.083 0.000 0.314 242 A C -1.255 176.401 177.584 0.121 0.000 1.187 242 A CA -0.447 51.622 52.037 0.054 0.000 0.810 242 A CB 0.931 19.945 19.000 0.024 0.000 1.183 242 A HN 1.125 nan 8.150 nan 0.000 0.487 243 F N 2.476 122.418 119.950 -0.014 0.000 2.469 243 F HA 0.711 5.288 4.527 0.083 0.000 0.332 243 F C -0.218 175.574 175.800 -0.013 0.000 1.103 243 F CA -0.009 57.984 58.000 -0.011 0.000 0.979 243 F CB 2.179 41.172 39.000 -0.012 0.000 1.137 243 F HN 0.415 nan 8.300 nan 0.000 0.463 244 T N 4.438 118.470 114.554 -0.871 0.000 2.890 244 T HA 0.760 5.160 4.350 0.083 0.000 0.295 244 T C -0.190 173.902 174.700 -1.012 0.000 0.993 244 T CA -0.427 61.291 62.100 -0.636 0.000 0.979 244 T CB 1.010 69.689 68.868 -0.316 0.000 0.967 244 T HN 1.112 nan 8.240 nan 0.000 0.441 245 G N 1.874 110.247 108.800 -0.712 0.000 2.399 245 G HA2 0.473 4.482 3.960 0.083 0.000 0.256 245 G HA3 0.473 4.482 3.960 0.083 0.000 0.256 245 G C -0.723 174.144 174.900 -0.055 0.000 1.236 245 G CA -0.363 44.433 45.100 -0.506 0.000 0.914 245 G HN 0.941 nan 8.290 nan 0.000 0.482 246 S N -0.443 115.299 115.700 0.070 0.000 2.576 246 S HA 0.413 4.933 4.470 0.083 0.000 0.276 246 S C 1.331 176.094 174.600 0.271 0.000 1.339 246 S CA 0.939 59.254 58.200 0.192 0.000 1.039 246 S CB 1.326 64.640 63.200 0.190 0.000 0.902 246 S HN 0.832 nan 8.310 nan 0.000 0.516 247 T N 1.907 116.588 114.554 0.212 0.000 2.803 247 T HA -0.101 4.299 4.350 0.083 0.000 0.269 247 T C 1.622 176.375 174.700 0.087 0.000 1.052 247 T CA 1.528 63.715 62.100 0.144 0.000 1.136 247 T CB -0.352 68.583 68.868 0.111 0.000 0.864 247 T HN 0.652 nan 8.240 nan 0.000 0.467 248 E N 1.067 121.327 120.200 0.101 0.000 2.051 248 E HA -0.065 4.335 4.350 0.083 0.000 0.192 248 E C 2.206 178.812 176.600 0.011 0.000 0.991 248 E CA 0.908 57.343 56.400 0.058 0.000 0.799 248 E CB -0.281 29.467 29.700 0.079 0.000 0.748 248 E HN 0.417 nan 8.360 nan 0.000 0.449 249 I N 0.356 120.948 120.570 0.037 0.000 2.716 249 I HA -0.015 4.205 4.170 0.083 0.000 0.259 249 I C 2.323 178.170 176.117 -0.450 0.000 1.172 249 I CA 0.855 62.108 61.300 -0.078 0.000 1.478 249 I CB -1.580 36.490 38.000 0.116 0.000 1.104 249 I HN 0.037 nan 8.210 nan 0.000 0.439 250 G N 1.183 109.690 108.800 -0.488 0.000 2.440 250 G HA2 -0.319 3.691 3.960 0.083 0.000 0.218 250 G HA3 -0.319 3.691 3.960 0.083 0.000 0.218 250 G C 1.877 176.547 174.900 -0.384 0.000 1.154 250 G CA 0.921 45.582 45.100 -0.731 0.000 0.767 250 G HN 0.248 nan 8.290 nan 0.000 0.552 251 R N 0.095 120.478 120.500 -0.195 0.000 2.091 251 R HA -0.044 4.346 4.340 0.083 0.000 0.238 251 R C 2.629 178.844 176.300 -0.142 0.000 1.136 251 R CA 1.603 57.629 56.100 -0.124 0.000 0.959 251 R CB -0.721 29.539 30.300 -0.067 0.000 0.856 251 R HN 0.231 nan 8.270 nan 0.000 0.437 252 V N 0.771 120.587 119.914 -0.164 0.000 2.343 252 V HA -0.246 3.924 4.120 0.083 0.000 0.247 252 V C 2.248 178.246 176.094 -0.161 0.000 1.051 252 V CA 1.583 63.802 62.300 -0.136 0.000 1.036 252 V CB -0.514 31.239 31.823 -0.116 0.000 0.654 252 V HN 0.271 nan 8.190 nan 0.000 0.451 253 I N 0.088 120.496 120.570 -0.270 0.000 2.202 253 I HA -0.234 3.986 4.170 0.083 0.000 0.242 253 I C 2.560 178.580 176.117 -0.161 0.000 1.091 253 I CA 1.749 62.903 61.300 -0.244 0.000 1.368 253 I CB -1.340 36.402 38.000 -0.429 0.000 1.058 253 I HN 0.396 nan 8.210 nan 0.000 0.410 254 Q N 1.023 120.720 119.800 -0.171 0.000 2.135 254 Q HA -0.148 4.241 4.340 0.083 0.000 0.204 254 Q C 2.174 178.129 176.000 -0.074 0.000 0.981 254 Q CA 1.860 57.602 55.803 -0.101 0.000 0.856 254 Q CB -0.156 28.528 28.738 -0.090 0.000 0.902 254 Q HN 0.349 nan 8.270 nan 0.000 0.425 255 V N 0.457 120.323 119.914 -0.079 0.000 2.407 255 V HA 0.011 4.180 4.120 0.083 0.000 0.245 255 V C 1.373 177.437 176.094 -0.049 0.000 1.041 255 V CA 0.788 63.054 62.300 -0.057 0.000 1.040 255 V CB -1.092 30.698 31.823 -0.055 0.000 0.671 255 V HN 0.488 nan 8.190 nan 0.000 0.455 265 V N 2.725 122.609 119.914 -0.050 0.000 2.680 265 V HA 0.686 4.856 4.120 0.083 0.000 0.309 265 V C -0.261 175.813 176.094 -0.034 0.000 1.052 265 V CA -0.586 61.693 62.300 -0.035 0.000 0.908 265 V CB 2.090 33.899 31.823 -0.025 0.000 1.001 265 V HN 0.871 nan 8.190 nan 0.000 0.431 266 T N 2.307 116.852 114.554 -0.015 0.000 2.971 266 T HA 0.732 5.132 4.350 0.083 0.000 0.304 266 T C -1.159 173.575 174.700 0.057 0.000 1.038 266 T CA -0.597 61.501 62.100 -0.004 0.000 1.007 266 T CB 1.187 70.031 68.868 -0.041 0.000 1.055 266 T HN 0.380 nan 8.240 nan 0.000 0.451 267 L N 2.708 123.973 121.223 0.069 0.000 2.298 267 L HA 0.519 4.909 4.340 0.083 0.000 0.284 267 L C -0.131 176.806 176.870 0.112 0.000 1.013 267 L CA -0.767 54.165 54.840 0.153 0.000 0.824 267 L CB 1.620 43.754 42.059 0.124 0.000 1.221 267 L HN 0.748 nan 8.230 nan 0.000 0.418 268 E N 5.318 125.583 120.200 0.109 0.000 2.063 268 E HA 0.509 4.909 4.350 0.083 0.000 0.265 268 E C -0.991 175.641 176.600 0.053 0.000 0.919 268 E CA -0.215 56.210 56.400 0.043 0.000 0.756 268 E CB 1.220 30.917 29.700 -0.005 0.000 1.120 268 E HN 0.426 nan 8.360 nan 0.000 0.414 269 L N 1.397 122.670 121.223 0.083 0.000 2.322 269 L HA 0.834 5.224 4.340 0.083 0.000 0.269 269 L C 0.540 177.482 176.870 0.119 0.000 1.012 269 L CA -1.116 53.792 54.840 0.114 0.000 0.815 269 L CB 1.832 43.972 42.059 0.136 0.000 1.295 269 L HN 0.489 nan 8.230 nan 0.000 0.438 270 G N -0.813 108.099 108.800 0.187 0.000 2.672 270 G HA2 0.783 4.792 3.960 0.083 0.000 0.292 270 G HA3 0.783 4.792 3.960 0.083 0.000 0.292 270 G C -1.144 173.881 174.900 0.208 0.000 1.375 270 G CA -0.555 44.669 45.100 0.207 0.000 0.890 270 G HN 0.912 nan 8.290 nan 0.000 0.476 271 G N -0.515 108.359 108.800 0.123 0.000 2.378 271 G HA2 0.497 4.507 3.960 0.083 0.000 0.302 271 G HA3 0.497 4.507 3.960 0.083 0.000 0.302 271 G C -0.269 174.641 174.900 0.017 0.000 1.669 271 G CA -0.185 44.916 45.100 0.002 0.000 0.920 271 G HN 1.265 nan 8.290 nan 0.000 0.697 272 K N -0.356 120.031 120.400 -0.021 0.000 3.077 272 K HA -0.153 4.217 4.320 0.083 0.000 0.264 272 K C 0.763 177.426 176.600 0.105 0.000 1.008 272 K CA 1.067 57.373 56.287 0.032 0.000 0.740 272 K CB -1.627 30.894 32.500 0.034 0.000 1.273 272 K HN 0.926 nan 8.250 nan 0.000 0.477 273 S N 1.698 117.485 115.700 0.145 0.000 2.516 273 S HA 0.207 4.727 4.470 0.083 0.000 0.282 273 S C -2.239 172.517 174.600 0.260 0.000 1.286 273 S CA -0.868 57.461 58.200 0.215 0.000 1.066 273 S CB 0.813 64.202 63.200 0.314 0.000 0.884 273 S HN 0.082 nan 8.310 nan 0.000 0.491 274 P HA 0.235 nan 4.420 nan 0.000 0.281 274 P C -0.696 176.812 177.300 0.347 0.000 1.252 274 P CA -0.392 62.900 63.100 0.320 0.000 0.778 274 P CB 0.321 32.114 31.700 0.155 0.000 0.895 275 N N 3.438 122.356 118.700 0.365 0.000 2.564 275 N HA 0.327 5.116 4.740 0.083 0.000 0.248 275 N C -0.847 174.859 175.510 0.327 0.000 0.986 275 N CA -0.502 52.760 53.050 0.353 0.000 0.921 275 N CB 0.308 38.901 38.487 0.175 0.000 1.136 275 N HN 0.272 nan 8.380 nan 0.000 0.509 276 I N 4.612 125.368 120.570 0.310 0.000 2.312 276 I HA 0.248 4.468 4.170 0.083 0.000 0.291 276 I C -0.122 176.191 176.117 0.327 0.000 1.031 276 I CA -0.576 60.876 61.300 0.253 0.000 1.293 276 I CB 0.840 38.874 38.000 0.057 0.000 1.403 276 I HN 0.361 nan 8.210 nan 0.000 0.484 277 I N 7.057 127.800 120.570 0.287 0.000 2.328 277 I HA 0.322 4.542 4.170 0.083 0.000 0.287 277 I C 0.211 176.478 176.117 0.250 0.000 1.012 277 I CA -0.512 60.897 61.300 0.181 0.000 1.195 277 I CB 0.933 38.803 38.000 -0.218 0.000 1.350 277 I HN 0.484 nan 8.210 nan 0.000 0.464 278 M N 3.708 123.473 119.600 0.275 0.000 2.247 278 M HA 0.147 4.677 4.480 0.083 0.000 0.326 278 M C 1.729 178.103 176.300 0.123 0.000 1.134 278 M CA -0.013 55.426 55.300 0.232 0.000 1.136 278 M CB 0.883 33.616 32.600 0.222 0.000 1.454 278 M HN 0.690 nan 8.290 nan 0.000 0.467 279 S N 0.607 116.346 115.700 0.065 0.000 2.400 279 S HA -0.177 4.343 4.470 0.083 0.000 0.232 279 S C 0.827 175.473 174.600 0.077 0.000 1.025 279 S CA 1.576 59.802 58.200 0.042 0.000 0.993 279 S CB -0.555 62.651 63.200 0.011 0.000 0.808 279 S HN 0.748 nan 8.310 nan 0.000 0.478 280 D N 1.900 122.357 120.400 0.094 0.000 2.328 280 D HA 0.397 5.086 4.640 0.083 0.000 0.226 280 D C 0.568 176.949 176.300 0.134 0.000 1.066 280 D CA 0.240 54.300 54.000 0.100 0.000 0.861 280 D CB -0.395 40.455 40.800 0.085 0.000 0.912 280 D HN 0.579 nan 8.370 nan 0.000 0.521 281 A N 0.460 123.383 122.820 0.170 0.000 2.386 281 A HA 0.176 4.546 4.320 0.083 0.000 0.248 281 A C 0.338 178.060 177.584 0.230 0.000 1.082 281 A CA -0.420 51.760 52.037 0.238 0.000 0.789 281 A CB 0.232 19.409 19.000 0.296 0.000 1.025 281 A HN 0.199 nan 8.150 nan 0.000 0.490 282 D N 2.073 122.642 120.400 0.283 0.000 2.346 282 D HA 0.069 4.759 4.640 0.083 0.000 0.260 282 D C 1.046 177.514 176.300 0.279 0.000 1.252 282 D CA -0.205 53.949 54.000 0.257 0.000 0.895 282 D CB 0.545 41.519 40.800 0.290 0.000 1.097 282 D HN 0.460 nan 8.370 nan 0.000 0.489 283 M N 4.330 124.053 119.600 0.206 0.000 2.065 283 M HA -0.194 4.335 4.480 0.083 0.000 0.259 283 M C 1.202 177.598 176.300 0.161 0.000 1.069 283 M CA 1.705 57.119 55.300 0.190 0.000 1.110 283 M CB -0.334 32.349 32.600 0.138 0.000 1.328 283 M HN 0.369 nan 8.290 nan 0.000 0.405 284 D N -1.140 119.349 120.400 0.150 0.000 2.104 284 D HA -0.265 4.424 4.640 0.083 0.000 0.194 284 D C 1.934 178.357 176.300 0.204 0.000 0.994 284 D CA 1.621 55.699 54.000 0.130 0.000 0.830 284 D CB -0.689 40.186 40.800 0.125 0.000 0.959 284 D HN 0.661 nan 8.370 nan 0.000 0.452 285 W N 1.747 123.086 121.300 0.066 0.000 2.355 285 W HA -0.157 4.552 4.660 0.082 0.000 0.309 285 W C 2.320 178.886 176.519 0.078 0.000 1.206 285 W CA 1.401 58.804 57.345 0.097 0.000 1.284 285 W CB 0.006 29.562 29.460 0.160 0.000 1.145 285 W HN -0.061 nan 8.180 nan 0.000 0.502 286 A N 0.329 123.203 122.820 0.090 0.000 1.940 286 A HA -0.185 4.184 4.320 0.083 0.000 0.219 286 A C 1.998 179.499 177.584 -0.139 0.000 1.176 286 A CA 2.171 54.079 52.037 -0.214 0.000 0.631 286 A CB -1.128 17.913 19.000 0.068 0.000 0.814 286 A HN 0.177 nan 8.150 nan 0.000 0.446 287 V N -0.193 119.688 119.914 -0.055 0.000 2.270 287 V HA -0.226 3.944 4.120 0.083 0.000 0.245 287 V C 2.599 178.579 176.094 -0.191 0.000 1.043 287 V CA 2.391 64.532 62.300 -0.266 0.000 1.014 287 V CB -0.704 30.912 31.823 -0.346 0.000 0.645 287 V HN 0.688 nan 8.190 nan 0.000 0.447 288 E N -0.177 119.925 120.200 -0.163 0.000 2.110 288 E HA -0.208 4.192 4.350 0.083 0.000 0.193 288 E C 2.280 178.793 176.600 -0.145 0.000 0.988 288 E CA 1.279 57.599 56.400 -0.134 0.000 0.804 288 E CB -0.192 29.446 29.700 -0.103 0.000 0.745 288 E HN 0.482 nan 8.360 nan 0.000 0.458 289 Q N -0.362 119.208 119.800 -0.385 0.000 2.083 289 Q HA 0.000 4.390 4.340 0.083 0.000 0.198 289 Q C 2.166 178.044 176.000 -0.204 0.000 0.969 289 Q CA 1.428 57.002 55.803 -0.381 0.000 0.838 289 Q CB -0.541 27.783 28.738 -0.690 0.000 0.900 289 Q HN 0.381 nan 8.270 nan 0.000 0.436 290 A N 0.098 122.763 122.820 -0.258 0.000 1.933 290 A HA -0.237 4.133 4.320 0.083 0.000 0.218 290 A C 1.931 179.503 177.584 -0.021 0.000 1.175 290 A CA 1.937 53.886 52.037 -0.146 0.000 0.628 290 A CB -0.776 18.278 19.000 0.090 0.000 0.814 290 A HN 0.514 nan 8.150 nan 0.000 0.444 291 H N -1.753 117.318 119.070 0.002 0.000 2.321 291 H HA -0.140 4.465 4.556 0.083 0.000 0.300 291 H C 1.746 177.234 175.328 0.266 0.000 1.087 291 H CA 2.152 58.318 56.048 0.196 0.000 1.319 291 H CB -0.375 29.451 29.762 0.107 0.000 1.379 291 H HN 0.472 nan 8.280 nan 0.000 0.501 292 F N 0.845 120.885 119.950 0.150 0.000 2.102 292 F HA -0.171 4.406 4.527 0.082 0.000 0.298 292 F C 2.534 178.342 175.800 0.013 0.000 1.105 292 F CA 1.484 59.550 58.000 0.111 0.000 1.239 292 F CB -0.687 38.320 39.000 0.011 0.000 0.991 292 F HN 0.304 nan 8.300 nan 0.000 0.474 293 A N 0.426 123.076 122.820 -0.283 0.000 1.917 293 A HA -0.236 4.133 4.320 0.083 0.000 0.219 293 A C 2.168 179.478 177.584 -0.456 0.000 1.182 293 A CA 2.221 53.860 52.037 -0.663 0.000 0.633 293 A CB -1.129 17.177 19.000 -1.158 0.000 0.819 293 A HN 0.613 nan 8.150 nan 0.000 0.448 294 L N -2.860 118.140 121.223 -0.372 0.000 2.200 294 L HA 0.221 4.611 4.340 0.083 0.000 0.200 294 L C 2.125 178.734 176.870 -0.436 0.000 1.072 294 L CA 0.937 55.526 54.840 -0.418 0.000 0.787 294 L CB -0.082 41.628 42.059 -0.583 0.000 0.957 294 L HN 0.315 nan 8.230 nan 0.000 0.459 295 F N -0.771 119.039 119.950 -0.233 0.000 2.456 295 F HA -0.031 4.546 4.527 0.083 0.000 0.298 295 F C 1.048 176.803 175.800 -0.076 0.000 1.104 295 F CA 0.098 57.985 58.000 -0.188 0.000 1.435 295 F CB -0.438 38.342 39.000 -0.366 0.000 1.078 295 F HN -0.066 nan 8.300 nan 0.000 0.546 296 F N 2.327 122.202 119.950 -0.124 0.000 2.623 296 F HA -0.111 4.466 4.527 0.083 0.000 0.386 296 F C 1.187 176.996 175.800 0.014 0.000 1.068 296 F CA 0.037 57.961 58.000 -0.125 0.000 1.265 296 F CB 0.055 38.715 39.000 -0.567 0.000 1.026 296 F HN 0.135 nan 8.300 nan 0.000 0.568 297 N N 3.462 121.667 118.700 -0.826 0.000 2.740 297 N HA -0.302 4.488 4.740 0.083 0.000 0.248 297 N C -0.070 175.268 175.510 -0.287 0.000 1.062 297 N CA 1.376 54.004 53.050 -0.705 0.000 0.704 297 N CB -0.992 36.920 38.487 -0.958 0.000 0.968 297 N HN 0.783 nan 8.380 nan 0.000 0.547 298 Q N -2.206 117.522 119.800 -0.121 0.000 2.480 298 Q HA -0.173 4.217 4.340 0.083 0.000 0.265 298 Q C 1.183 177.193 176.000 0.017 0.000 1.072 298 Q CA 2.135 57.933 55.803 -0.009 0.000 1.018 298 Q CB -1.861 26.854 28.738 -0.039 0.000 1.433 298 Q HN 1.153 nan 8.270 nan 0.000 0.513 299 G N -0.966 107.830 108.800 -0.007 0.000 2.168 299 G HA2 -0.397 3.613 3.960 0.083 0.000 0.263 299 G HA3 -0.397 3.613 3.960 0.083 0.000 0.263 299 G C 0.124 175.092 174.900 0.114 0.000 0.977 299 G CA 0.503 45.601 45.100 -0.003 0.000 0.659 299 G HN 0.477 nan 8.290 nan 0.000 0.533 300 Q N -0.008 119.845 119.800 0.088 0.000 3.207 300 Q HA 0.459 4.849 4.340 0.083 0.000 0.335 300 Q C -0.126 175.920 176.000 0.076 0.000 1.374 300 Q CA -0.112 55.776 55.803 0.142 0.000 1.023 300 Q CB 0.271 29.095 28.738 0.143 0.000 1.576 300 Q HN 0.434 nan 8.270 nan 0.000 0.515 301 C N -0.731 118.751 119.300 0.303 0.000 2.498 301 C HA 0.230 4.740 4.460 0.083 0.000 0.316 301 C C 1.732 177.008 174.990 0.477 0.000 1.209 301 C CA -0.947 58.318 59.018 0.411 0.000 1.518 301 C CB 1.042 29.077 27.740 0.492 0.000 2.147 301 C HN 0.783 nan 8.230 nan 0.000 0.483 302 C N 0.932 120.457 119.300 0.374 0.000 2.403 302 C HA -0.138 4.372 4.460 0.083 0.000 0.279 302 C C 1.964 177.195 174.990 0.403 0.000 1.269 302 C CA 1.184 60.442 59.018 0.400 0.000 1.774 302 C CB -1.512 26.355 27.740 0.212 0.000 1.993 302 C HN 0.994 nan 8.230 nan 0.000 0.496 303 C N 0.268 119.822 119.300 0.423 0.000 2.548 303 C HA 0.726 5.236 4.460 0.083 0.000 0.297 303 C C 1.001 176.280 174.990 0.481 0.000 1.422 303 C CA -1.311 57.964 59.018 0.428 0.000 1.785 303 C CB -2.267 25.774 27.740 0.502 0.000 2.593 303 C HN 0.508 nan 8.230 nan 0.000 0.545 304 A N 0.999 124.039 122.820 0.367 0.000 2.546 304 A HA 0.460 4.830 4.320 0.083 0.000 0.243 304 A C 1.165 178.864 177.584 0.191 0.000 1.063 304 A CA 0.815 53.000 52.037 0.246 0.000 0.757 304 A CB -0.050 19.026 19.000 0.126 0.000 0.991 304 A HN 1.168 nan 8.150 nan 0.000 0.503 305 G N 1.800 110.626 108.800 0.045 0.000 3.102 305 G HA2 0.307 4.317 3.960 0.083 0.000 0.264 305 G HA3 0.307 4.317 3.960 0.083 0.000 0.264 305 G C 0.934 175.797 174.900 -0.063 0.000 0.788 305 G CA 0.387 45.471 45.100 -0.027 0.000 2.029 305 G HN 1.172 nan 8.290 nan 0.000 0.608 306 S N 0.316 116.008 115.700 -0.013 0.000 2.607 306 S HA 0.137 4.656 4.470 0.083 0.000 0.224 306 S C 0.968 175.559 174.600 -0.015 0.000 0.969 306 S CA -0.123 58.048 58.200 -0.049 0.000 0.927 306 S CB 0.318 63.474 63.200 -0.073 0.000 0.772 306 S HN 0.419 nan 8.310 nan 0.000 0.533 307 R N 1.471 121.987 120.500 0.027 0.000 2.545 307 R HA 0.272 4.662 4.340 0.083 0.000 0.289 307 R C -1.312 175.003 176.300 0.025 0.000 1.327 307 R CA -0.099 55.990 56.100 -0.018 0.000 1.040 307 R CB 1.456 31.820 30.300 0.107 0.000 1.176 307 R HN 0.136 nan 8.270 nan 0.000 0.518 308 T N 3.919 118.438 114.554 -0.058 0.000 2.811 308 T HA 0.294 4.694 4.350 0.083 0.000 0.309 308 T C -0.197 174.493 174.700 -0.016 0.000 1.005 308 T CA -0.142 61.974 62.100 0.027 0.000 0.955 308 T CB -0.094 68.805 68.868 0.051 0.000 0.970 308 T HN 0.155 nan 8.240 nan 0.000 0.496 309 F N 2.588 122.598 119.950 0.099 0.000 2.420 309 F HA 0.451 5.028 4.527 0.083 0.000 0.352 309 F C 0.358 176.362 175.800 0.340 0.000 1.108 309 F CA -0.756 57.383 58.000 0.231 0.000 1.162 309 F CB 0.860 39.903 39.000 0.072 0.000 1.118 309 F HN 0.185 nan 8.300 nan 0.000 0.510 310 V N 3.580 123.765 119.914 0.453 0.000 2.540 310 V HA 0.281 4.451 4.120 0.083 0.000 0.302 310 V C -0.191 175.729 176.094 -0.290 0.000 1.035 310 V CA -1.201 61.140 62.300 0.069 0.000 0.873 310 V CB 1.543 33.246 31.823 -0.201 0.000 0.992 310 V HN 0.656 nan 8.190 nan 0.000 0.428 311 Q N 2.358 121.731 119.800 -0.713 0.000 2.337 311 Q HA 0.042 4.432 4.340 0.083 0.000 0.270 311 Q C 1.449 177.215 176.000 -0.391 0.000 1.002 311 Q CA 0.330 55.503 55.803 -1.050 0.000 0.888 311 Q CB 0.878 29.220 28.738 -0.660 0.000 1.222 311 Q HN 0.946 nan 8.270 nan 0.000 0.400 312 E N 2.796 122.798 120.200 -0.332 0.000 2.136 312 E HA -0.345 4.055 4.350 0.083 0.000 0.202 312 E C 0.328 176.908 176.600 -0.033 0.000 1.019 312 E CA 1.908 58.229 56.400 -0.131 0.000 0.819 312 E CB -0.114 29.505 29.700 -0.135 0.000 0.739 312 E HN 0.652 nan 8.360 nan 0.000 0.458 313 D N 0.888 121.257 120.400 -0.053 0.000 2.309 313 D HA -0.109 4.581 4.640 0.083 0.000 0.212 313 D C 1.959 178.278 176.300 0.032 0.000 0.968 313 D CA 1.503 55.500 54.000 -0.006 0.000 0.882 313 D CB -0.044 40.748 40.800 -0.013 0.000 0.918 313 D HN 0.655 nan 8.370 nan 0.000 0.503 314 I N -4.052 116.542 120.570 0.040 0.000 4.240 314 I HA 0.165 4.385 4.170 0.083 0.000 0.331 314 I C 1.773 177.971 176.117 0.135 0.000 1.381 314 I CA -0.610 60.739 61.300 0.081 0.000 1.136 314 I CB -0.031 38.014 38.000 0.074 0.000 1.137 314 I HN -0.273 nan 8.210 nan 0.000 0.411 315 Y N 2.923 123.226 120.300 0.005 0.000 2.053 315 Y HA -0.312 4.288 4.550 0.083 0.000 0.277 315 Y C 2.147 178.112 175.900 0.108 0.000 1.159 315 Y CA 2.425 60.550 58.100 0.042 0.000 1.125 315 Y CB -0.122 38.334 38.460 -0.008 0.000 0.969 315 Y HN 0.225 nan 8.280 nan 0.000 0.492 316 D N 0.042 120.588 120.400 0.244 0.000 2.106 316 D HA -0.251 4.439 4.640 0.083 0.000 0.191 316 D C 2.082 178.403 176.300 0.035 0.000 0.997 316 D CA 1.884 55.964 54.000 0.133 0.000 0.834 316 D CB -0.521 40.365 40.800 0.143 0.000 0.956 316 D HN 0.620 nan 8.370 nan 0.000 0.448 317 E N -0.363 119.874 120.200 0.061 0.000 2.051 317 E HA -0.186 4.213 4.350 0.083 0.000 0.192 317 E C 2.140 178.751 176.600 0.019 0.000 0.991 317 E CA 0.565 56.988 56.400 0.039 0.000 0.799 317 E CB -0.221 29.515 29.700 0.060 0.000 0.748 317 E HN 0.185 nan 8.360 nan 0.000 0.449 318 F N 0.799 120.695 119.950 -0.090 0.000 2.095 318 F HA -0.231 4.346 4.527 0.083 0.000 0.298 318 F C 2.104 177.808 175.800 -0.161 0.000 1.104 318 F CA 1.498 59.429 58.000 -0.115 0.000 1.232 318 F CB -0.298 38.629 39.000 -0.121 0.000 0.987 318 F HN -0.106 nan 8.300 nan 0.000 0.475 319 V N 0.542 120.399 119.914 -0.095 0.000 2.343 319 V HA -0.301 3.869 4.120 0.083 0.000 0.247 319 V C 2.468 178.466 176.094 -0.159 0.000 1.051 319 V CA 2.255 64.443 62.300 -0.187 0.000 1.036 319 V CB -0.782 30.847 31.823 -0.323 0.000 0.654 319 V HN 0.427 nan 8.190 nan 0.000 0.451 320 E N 0.608 120.736 120.200 -0.120 0.000 2.038 320 E HA -0.266 4.133 4.350 0.083 0.000 0.195 320 E C 2.462 178.984 176.600 -0.129 0.000 1.000 320 E CA 1.723 58.068 56.400 -0.092 0.000 0.803 320 E CB -0.070 29.596 29.700 -0.056 0.000 0.750 320 E HN 0.548 nan 8.360 nan 0.000 0.448 321 R N -0.004 120.389 120.500 -0.178 0.000 2.096 321 R HA -0.050 4.340 4.340 0.083 0.000 0.235 321 R C 2.685 178.828 176.300 -0.261 0.000 1.127 321 R CA 1.458 57.431 56.100 -0.213 0.000 0.968 321 R CB -0.132 30.021 30.300 -0.245 0.000 0.861 321 R HN 0.062 nan 8.270 nan 0.000 0.440 322 S N 0.158 115.652 115.700 -0.344 0.000 2.368 322 S HA -0.085 4.435 4.470 0.083 0.000 0.224 322 S C 2.085 176.619 174.600 -0.110 0.000 1.029 322 S CA 1.147 59.185 58.200 -0.269 0.000 0.988 322 S CB -0.090 62.924 63.200 -0.310 0.000 0.838 322 S HN 0.061 nan 8.310 nan 0.000 0.462 323 V N 2.145 121.997 119.914 -0.103 0.000 2.343 323 V HA -0.181 3.989 4.120 0.083 0.000 0.247 323 V C 2.667 178.714 176.094 -0.079 0.000 1.051 323 V CA 1.647 63.908 62.300 -0.065 0.000 1.036 323 V CB -1.246 30.541 31.823 -0.060 0.000 0.654 323 V HN 0.532 nan 8.190 nan 0.000 0.451 324 A N 0.441 123.201 122.820 -0.099 0.000 1.877 324 A HA -0.269 4.101 4.320 0.083 0.000 0.216 324 A C 2.317 179.824 177.584 -0.128 0.000 1.186 324 A CA 2.233 54.209 52.037 -0.101 0.000 0.620 324 A CB -0.541 18.399 19.000 -0.100 0.000 0.822 324 A HN 0.463 nan 8.150 nan 0.000 0.443 325 R N 0.141 120.542 120.500 -0.165 0.000 2.081 325 R HA -0.025 4.365 4.340 0.083 0.000 0.235 325 R C 2.128 178.278 176.300 -0.251 0.000 1.131 325 R CA 1.941 57.885 56.100 -0.260 0.000 0.960 325 R CB -0.828 29.268 30.300 -0.341 0.000 0.856 325 R HN 0.396 nan 8.270 nan 0.000 0.436 326 A N 0.544 123.292 122.820 -0.120 0.000 1.898 326 A HA -0.134 4.236 4.320 0.083 0.000 0.216 326 A C 1.978 179.477 177.584 -0.141 0.000 1.181 326 A CA 1.645 53.598 52.037 -0.138 0.000 0.620 326 A CB -0.384 18.572 19.000 -0.073 0.000 0.819 326 A HN 0.380 nan 8.150 nan 0.000 0.442 327 K N 0.352 120.690 120.400 -0.103 0.000 2.148 327 K HA -0.096 4.274 4.320 0.083 0.000 0.204 327 K C 2.139 178.689 176.600 -0.084 0.000 1.050 327 K CA 1.488 57.725 56.287 -0.082 0.000 0.942 327 K CB -0.137 32.322 32.500 -0.067 0.000 0.724 327 K HN 0.657 nan 8.250 nan 0.000 0.446 328 S N 0.672 116.309 115.700 -0.105 0.000 2.527 328 S HA -0.040 4.480 4.470 0.083 0.000 0.222 328 S C 0.884 175.428 174.600 -0.094 0.000 0.985 328 S CA -0.204 57.938 58.200 -0.096 0.000 0.921 328 S CB -0.115 63.020 63.200 -0.108 0.000 0.772 328 S HN 0.148 nan 8.310 nan 0.000 0.529 329 R N 2.089 122.523 120.500 -0.110 0.000 2.446 329 R HA 0.191 4.581 4.340 0.083 0.000 0.325 329 R C -0.968 175.309 176.300 -0.039 0.000 0.997 329 R CA -0.142 55.912 56.100 -0.077 0.000 1.010 329 R CB 0.082 30.316 30.300 -0.110 0.000 0.946 329 R HN 0.166 nan 8.270 nan 0.000 0.422 330 V N 6.475 126.382 119.914 -0.013 0.000 2.421 330 V HA 0.053 4.223 4.120 0.083 0.000 0.271 330 V C 0.222 176.333 176.094 0.028 0.000 1.031 330 V CA -0.106 62.195 62.300 0.001 0.000 1.032 330 V CB 1.007 32.834 31.823 0.006 0.000 1.009 330 V HN 0.462 nan 8.190 nan 0.000 0.477 331 V N 5.188 125.117 119.914 0.025 0.000 2.435 331 V HA 0.981 5.151 4.120 0.083 0.000 0.290 331 V C 0.682 176.777 176.094 0.001 0.000 1.030 331 V CA 0.614 62.956 62.300 0.071 0.000 0.881 331 V CB 1.066 32.950 31.823 0.102 0.000 0.983 331 V HN 1.118 nan 8.190 nan 0.000 0.445 332 G N 3.674 112.499 108.800 0.042 0.000 2.356 332 G HA2 0.162 4.172 3.960 0.083 0.000 0.281 332 G HA3 0.162 4.172 3.960 0.083 0.000 0.281 332 G C -0.962 173.977 174.900 0.065 0.000 1.246 332 G CA -0.862 44.171 45.100 -0.111 0.000 0.889 332 G HN 0.655 nan 8.290 nan 0.000 0.486 333 N N 2.028 120.735 118.700 0.012 0.000 2.414 333 N HA 0.184 4.974 4.740 0.083 0.000 0.268 333 N C -0.363 175.225 175.510 0.130 0.000 1.286 333 N CA -0.816 52.307 53.050 0.121 0.000 0.896 333 N CB 1.294 39.836 38.487 0.092 0.000 1.093 333 N HN 0.148 nan 8.380 nan 0.000 0.480 334 P HA -0.189 nan 4.420 nan 0.000 0.217 334 P C 0.776 178.011 177.300 -0.108 0.000 1.148 334 P CA 1.440 64.509 63.100 -0.051 0.000 0.828 334 P CB -0.080 31.500 31.700 -0.198 0.000 0.783 335 F N -0.257 119.733 119.950 0.067 0.000 2.748 335 F HA 0.044 4.621 4.527 0.083 0.000 0.299 335 F C 1.348 177.158 175.800 0.018 0.000 1.154 335 F CA 0.248 58.261 58.000 0.023 0.000 1.446 335 F CB -0.304 38.661 39.000 -0.057 0.000 1.112 335 F HN -0.099 nan 8.300 nan 0.000 0.584 336 D N 0.161 120.662 120.400 0.167 0.000 2.277 336 D HA 0.002 4.692 4.640 0.083 0.000 0.249 336 D C 1.273 177.633 176.300 0.101 0.000 1.134 336 D CA 0.254 54.318 54.000 0.107 0.000 0.863 336 D CB 1.483 42.324 40.800 0.069 0.000 1.143 336 D HN 0.140 nan 8.370 nan 0.000 0.458 337 S N 3.723 119.479 115.700 0.094 0.000 2.440 337 S HA -0.186 4.334 4.470 0.083 0.000 0.238 337 S C 1.380 176.022 174.600 0.071 0.000 1.010 337 S CA 0.901 59.157 58.200 0.093 0.000 0.972 337 S CB -0.035 63.212 63.200 0.078 0.000 0.774 337 S HN 0.516 nan 8.310 nan 0.000 0.501 338 K N 0.877 121.310 120.400 0.054 0.000 2.305 338 K HA 0.086 4.456 4.320 0.083 0.000 0.199 338 K C 0.185 176.812 176.600 0.045 0.000 1.047 338 K CA 0.550 56.862 56.287 0.040 0.000 0.976 338 K CB -0.238 32.276 32.500 0.023 0.000 0.765 338 K HN 0.311 nan 8.250 nan 0.000 0.474 339 T N 2.172 116.759 114.554 0.056 0.000 2.867 339 T HA 0.007 4.406 4.350 0.083 0.000 0.297 339 T C 0.815 175.561 174.700 0.076 0.000 0.989 339 T CA 0.397 62.535 62.100 0.063 0.000 1.159 339 T CB 0.906 69.818 68.868 0.073 0.000 0.928 339 T HN 0.199 nan 8.240 nan 0.000 0.538 340 E N 1.663 121.911 120.200 0.079 0.000 2.340 340 E HA 0.051 4.451 4.350 0.083 0.000 0.198 340 E C 0.772 177.439 176.600 0.111 0.000 0.961 340 E CA 0.136 56.598 56.400 0.104 0.000 0.905 340 E CB 0.615 30.375 29.700 0.100 0.000 0.884 340 E HN 0.583 nan 8.360 nan 0.000 0.491 341 Q N 0.431 120.292 119.800 0.102 0.000 2.304 341 Q HA 0.436 4.826 4.340 0.083 0.000 0.270 341 Q C -0.577 175.505 176.000 0.138 0.000 1.035 341 Q CA -0.594 55.272 55.803 0.105 0.000 0.781 341 Q CB 1.816 30.624 28.738 0.116 0.000 1.261 341 Q HN 0.117 nan 8.270 nan 0.000 0.444 342 G N 3.129 111.973 108.800 0.073 0.000 2.543 342 G HA2 0.595 4.605 3.960 0.083 0.000 0.267 342 G HA3 0.595 4.605 3.960 0.083 0.000 0.267 342 G C -2.510 172.321 174.900 -0.115 0.000 1.406 342 G CA -0.992 44.144 45.100 0.060 0.000 1.048 342 G HN 0.576 nan 8.290 nan 0.000 0.548 343 P HA 0.225 nan 4.420 nan 0.000 0.282 343 P C -0.850 176.257 177.300 -0.321 0.000 1.287 343 P CA -0.424 62.194 63.100 -0.802 0.000 0.792 343 P CB 0.969 31.852 31.700 -1.362 0.000 1.163 344 Q N -0.372 119.316 119.800 -0.186 0.000 2.317 344 Q HA 0.088 4.478 4.340 0.083 0.000 0.229 344 Q C 1.333 177.217 176.000 -0.193 0.000 0.984 344 Q CA -0.481 55.252 55.803 -0.116 0.000 0.911 344 Q CB 0.443 29.179 28.738 -0.004 0.000 1.217 344 Q HN 0.180 nan 8.270 nan 0.000 0.501 345 V N 0.655 120.364 119.914 -0.342 0.000 2.392 345 V HA -0.231 3.939 4.120 0.083 0.000 0.249 345 V C 0.332 176.189 176.094 -0.395 0.000 1.059 345 V CA 2.739 64.756 62.300 -0.472 0.000 1.051 345 V CB -0.098 31.112 31.823 -1.021 0.000 0.658 345 V HN 0.981 nan 8.190 nan 0.000 0.455 346 D N -3.525 116.577 120.400 -0.497 0.000 2.692 346 D HA 0.117 4.807 4.640 0.083 0.000 0.303 346 D C 0.646 176.302 176.300 -1.073 0.000 1.278 346 D CA -0.058 53.565 54.000 -0.628 0.000 0.852 346 D CB 0.698 41.229 40.800 -0.448 0.000 1.375 346 D HN -0.004 nan 8.370 nan 0.000 0.453 347 E N -0.634 118.848 120.200 -1.197 0.000 2.077 347 E HA -0.154 4.246 4.350 0.083 0.000 0.193 347 E C 1.195 177.619 176.600 -0.295 0.000 0.989 347 E CA 1.790 57.675 56.400 -0.858 0.000 0.800 347 E CB -0.072 29.379 29.700 -0.415 0.000 0.746 347 E HN 0.519 nan 8.360 nan 0.000 0.452 348 T N 1.076 115.482 114.554 -0.246 0.000 2.720 348 T HA -0.164 4.236 4.350 0.083 0.000 0.268 348 T C 1.792 176.436 174.700 -0.094 0.000 1.037 348 T CA 1.149 63.173 62.100 -0.126 0.000 1.144 348 T CB -0.122 68.681 68.868 -0.108 0.000 0.864 348 T HN 0.154 nan 8.240 nan 0.000 0.444 349 Q N -0.137 119.575 119.800 -0.147 0.000 2.123 349 Q HA 0.034 4.424 4.340 0.083 0.000 0.199 349 Q C 2.066 178.060 176.000 -0.010 0.000 0.966 349 Q CA 0.844 56.600 55.803 -0.078 0.000 0.845 349 Q CB -0.573 28.069 28.738 -0.160 0.000 0.907 349 Q HN 0.524 nan 8.270 nan 0.000 0.439 350 F N 2.155 121.974 119.950 -0.219 0.000 2.065 350 F HA -0.245 4.332 4.527 0.083 0.000 0.298 350 F C 1.958 177.729 175.800 -0.050 0.000 1.112 350 F CA 1.724 59.645 58.000 -0.131 0.000 1.212 350 F CB -0.044 38.830 39.000 -0.208 0.000 0.975 350 F HN -0.033 nan 8.300 nan 0.000 0.476 351 K N -0.168 120.185 120.400 -0.078 0.000 2.155 351 K HA -0.153 4.216 4.320 0.083 0.000 0.203 351 K C 2.175 178.726 176.600 -0.082 0.000 1.052 351 K CA 1.149 57.352 56.287 -0.140 0.000 0.948 351 K CB -0.212 32.265 32.500 -0.038 0.000 0.728 351 K HN 0.222 nan 8.250 nan 0.000 0.448 352 K N 1.288 121.666 120.400 -0.036 0.000 2.097 352 K HA -0.079 4.290 4.320 0.083 0.000 0.206 352 K C 1.958 178.569 176.600 0.019 0.000 1.049 352 K CA 1.048 57.336 56.287 0.002 0.000 0.933 352 K CB 0.028 32.537 32.500 0.016 0.000 0.717 352 K HN 0.053 nan 8.250 nan 0.000 0.442 353 I N 0.843 121.407 120.570 -0.011 0.000 2.252 353 I HA -0.276 3.944 4.170 0.083 0.000 0.245 353 I C 2.064 178.221 176.117 0.067 0.000 1.102 353 I CA 0.928 62.239 61.300 0.018 0.000 1.385 353 I CB -0.179 37.823 38.000 0.003 0.000 1.064 353 I HN 0.151 nan 8.210 nan 0.000 0.414 354 L N 0.509 121.698 121.223 -0.056 0.000 2.017 354 L HA -0.156 4.234 4.340 0.083 0.000 0.208 354 L C 2.698 179.577 176.870 0.016 0.000 1.073 354 L CA 1.701 56.503 54.840 -0.063 0.000 0.745 354 L CB -1.189 40.745 42.059 -0.209 0.000 0.894 354 L HN 0.323 nan 8.230 nan 0.000 0.432 355 G N -1.207 107.604 108.800 0.018 0.000 2.422 355 G HA2 -0.343 3.667 3.960 0.083 0.000 0.218 355 G HA3 -0.343 3.667 3.960 0.083 0.000 0.218 355 G C 1.492 176.439 174.900 0.079 0.000 1.146 355 G CA 0.753 45.874 45.100 0.036 0.000 0.769 355 G HN 0.388 nan 8.290 nan 0.000 0.547 356 Y N 1.211 121.499 120.300 -0.020 0.000 2.200 356 Y HA -0.024 4.576 4.550 0.083 0.000 0.290 356 Y C 2.546 178.443 175.900 -0.005 0.000 1.137 356 Y CA 1.302 59.388 58.100 -0.023 0.000 1.163 356 Y CB -0.093 38.358 38.460 -0.015 0.000 0.988 356 Y HN 0.178 nan 8.280 nan 0.000 0.518 357 I N 0.532 121.220 120.570 0.198 0.000 2.226 357 I HA -0.351 3.869 4.170 0.083 0.000 0.245 357 I C 1.824 178.014 176.117 0.121 0.000 1.100 357 I CA 1.897 63.338 61.300 0.235 0.000 1.374 357 I CB -0.606 37.557 38.000 0.271 0.000 1.057 357 I HN 0.357 nan 8.210 nan 0.000 0.413 358 N N 0.196 118.925 118.700 0.049 0.000 2.084 358 N HA -0.163 4.627 4.740 0.083 0.000 0.190 358 N C 1.693 177.170 175.510 -0.055 0.000 1.030 358 N CA 1.884 54.942 53.050 0.014 0.000 0.849 358 N CB -0.203 38.286 38.487 0.003 0.000 1.012 358 N HN 0.265 nan 8.380 nan 0.000 0.423 359 T N -0.181 114.301 114.554 -0.120 0.000 2.759 359 T HA -0.114 4.286 4.350 0.083 0.000 0.269 359 T C 2.004 176.530 174.700 -0.290 0.000 1.042 359 T CA 1.296 63.286 62.100 -0.183 0.000 1.140 359 T CB -0.741 68.007 68.868 -0.201 0.000 0.864 359 T HN 0.451 nan 8.240 nan 0.000 0.455 360 G N 1.722 110.243 108.800 -0.466 0.000 2.418 360 G HA2 -0.212 3.797 3.960 0.083 0.000 0.217 360 G HA3 -0.212 3.797 3.960 0.083 0.000 0.217 360 G C 1.600 176.268 174.900 -0.387 0.000 1.158 360 G CA 0.776 45.426 45.100 -0.750 0.000 0.771 360 G HN 0.448 nan 8.290 nan 0.000 0.545 361 K N 0.075 120.422 120.400 -0.089 0.000 2.025 361 K HA -0.043 4.326 4.320 0.083 0.000 0.207 361 K C 2.720 179.311 176.600 -0.015 0.000 1.049 361 K CA 1.184 57.507 56.287 0.060 0.000 0.933 361 K CB -0.151 32.415 32.500 0.110 0.000 0.714 361 K HN 0.181 nan 8.250 nan 0.000 0.438 362 Q N 1.001 120.771 119.800 -0.050 0.000 2.170 362 Q HA -0.182 4.208 4.340 0.083 0.000 0.203 362 Q C 1.519 177.481 176.000 -0.063 0.000 0.976 362 Q CA 1.415 57.189 55.803 -0.049 0.000 0.858 362 Q CB -0.061 28.644 28.738 -0.055 0.000 0.907 362 Q HN 0.502 nan 8.270 nan 0.000 0.433 363 E N -0.751 119.386 120.200 -0.104 0.000 2.502 363 E HA 0.071 4.471 4.350 0.083 0.000 0.194 363 E C 0.771 177.323 176.600 -0.080 0.000 1.062 363 E CA 0.371 56.709 56.400 -0.103 0.000 0.867 363 E CB 0.269 29.878 29.700 -0.152 0.000 0.888 363 E HN 0.519 nan 8.360 nan 0.000 0.510 364 G N 1.011 109.776 108.800 -0.059 0.000 2.163 364 G HA2 -0.257 3.753 3.960 0.083 0.000 0.213 364 G HA3 -0.257 3.753 3.960 0.083 0.000 0.213 364 G C 0.313 175.207 174.900 -0.011 0.000 0.991 364 G CA -0.114 44.971 45.100 -0.026 0.000 0.653 364 G HN 0.432 nan 8.290 nan 0.000 0.518 365 A N 0.212 123.007 122.820 -0.041 0.000 2.425 365 A HA 0.604 4.974 4.320 0.083 0.000 0.249 365 A C 0.655 178.354 177.584 0.191 0.000 1.084 365 A CA 0.605 52.651 52.037 0.014 0.000 0.781 365 A CB 0.399 19.274 19.000 -0.209 0.000 1.019 365 A HN 0.592 nan 8.150 nan 0.000 0.490 366 K N 2.766 123.291 120.400 0.208 0.000 2.262 366 K HA 0.235 4.605 4.320 0.083 0.000 0.288 366 K C -0.649 176.072 176.600 0.202 0.000 1.090 366 K CA -0.440 55.956 56.287 0.183 0.000 0.918 366 K CB -0.029 32.549 32.500 0.129 0.000 1.139 366 K HN 0.576 nan 8.250 nan 0.000 0.462 367 L N 6.437 127.742 121.223 0.136 0.000 2.530 367 L HA 0.051 4.440 4.340 0.083 0.000 0.273 367 L C 0.350 177.152 176.870 -0.112 0.000 1.141 367 L CA 0.582 55.338 54.840 -0.141 0.000 0.905 367 L CB 0.330 42.305 42.059 -0.139 0.000 1.202 367 L HN 0.796 nan 8.230 nan 0.000 0.473 368 L N 4.797 125.936 121.223 -0.140 0.000 2.375 368 L HA 0.159 4.549 4.340 0.083 0.000 0.215 368 L C 0.617 177.436 176.870 -0.085 0.000 1.108 368 L CA 0.360 55.155 54.840 -0.074 0.000 0.830 368 L CB -0.128 41.908 42.059 -0.038 0.000 0.959 368 L HN 0.854 nan 8.230 nan 0.000 0.457 369 C N -3.663 115.560 119.300 -0.129 0.000 3.231 369 C HA 0.701 5.211 4.460 0.083 0.000 0.343 369 C C 0.768 175.691 174.990 -0.111 0.000 1.349 369 C CA -0.652 58.310 59.018 -0.094 0.000 1.209 369 C CB 0.782 28.485 27.740 -0.062 0.000 1.475 369 C HN 0.605 nan 8.230 nan 0.000 0.460 370 G N 0.821 109.581 108.800 -0.066 0.000 2.596 370 G HA2 0.322 4.331 3.960 0.083 0.000 0.295 370 G HA3 0.322 4.331 3.960 0.083 0.000 0.295 370 G C 1.439 176.300 174.900 -0.064 0.000 1.240 370 G CA 2.562 47.636 45.100 -0.043 0.000 0.985 370 G HN 3.362 nan 8.290 nan 0.000 0.555 371 G N -2.247 106.524 108.800 -0.049 0.000 2.179 371 G HA2 0.418 4.427 3.960 0.083 0.000 0.220 371 G HA3 0.418 4.427 3.960 0.083 0.000 0.220 371 G C 1.412 176.317 174.900 0.009 0.000 0.990 371 G CA 1.000 46.076 45.100 -0.041 0.000 0.646 371 G HN 2.557 nan 8.290 nan 0.000 0.517 372 G N -1.003 107.809 108.800 0.020 0.000 2.921 372 G HA2 0.669 4.679 3.960 0.083 0.000 0.291 372 G HA3 0.669 4.679 3.960 0.083 0.000 0.291 372 G C -0.328 174.608 174.900 0.060 0.000 1.370 372 G CA -0.794 44.322 45.100 0.027 0.000 0.847 372 G HN 0.607 nan 8.290 nan 0.000 0.532 373 I N 1.302 121.918 120.570 0.077 0.000 2.648 373 I HA 0.227 4.446 4.170 0.083 0.000 0.284 373 I C 1.466 177.680 176.117 0.161 0.000 1.153 373 I CA -0.039 61.365 61.300 0.173 0.000 1.426 373 I CB 1.694 39.828 38.000 0.223 0.000 1.381 373 I HN 0.555 nan 8.210 nan 0.000 0.571 374 A N 5.266 128.214 122.820 0.214 0.000 2.195 374 A HA 0.627 4.997 4.320 0.083 0.000 0.210 374 A C 0.766 178.386 177.584 0.060 0.000 1.165 374 A CA 0.660 52.779 52.037 0.136 0.000 0.806 374 A CB 0.081 19.181 19.000 0.167 0.000 0.847 374 A HN 0.823 nan 8.150 nan 0.000 0.482 375 A N -0.406 122.477 122.820 0.106 0.000 2.605 375 A HA 0.494 4.864 4.320 0.083 0.000 0.294 375 A C -0.165 177.463 177.584 0.073 0.000 1.062 375 A CA 0.104 52.139 52.037 -0.003 0.000 0.682 375 A CB 0.349 19.205 19.000 -0.240 0.000 1.278 375 A HN 0.152 nan 8.150 nan 0.000 0.410 376 D N 0.212 120.624 120.400 0.020 0.000 2.347 376 D HA -0.017 4.673 4.640 0.083 0.000 0.215 376 D C 0.650 176.960 176.300 0.016 0.000 0.976 376 D CA 0.516 54.538 54.000 0.037 0.000 0.884 376 D CB 0.554 41.363 40.800 0.014 0.000 0.915 376 D HN 0.471 nan 8.370 nan 0.000 0.526 377 R N 0.228 120.723 120.500 -0.009 0.000 2.599 377 R HA 0.464 4.854 4.340 0.083 0.000 0.295 377 R C 0.022 176.334 176.300 0.021 0.000 0.963 377 R CA 0.230 56.308 56.100 -0.037 0.000 0.883 377 R CB 1.729 32.000 30.300 -0.048 0.000 1.171 377 R HN 0.107 nan 8.270 nan 0.000 0.450 378 G N 2.195 110.876 108.800 -0.198 0.000 2.757 378 G HA2 -0.279 3.730 3.960 0.083 0.000 0.638 378 G HA3 -0.279 3.730 3.960 0.083 0.000 0.638 378 G C -0.943 173.530 174.900 -0.710 0.000 1.344 378 G CA -0.366 44.474 45.100 -0.433 0.000 0.855 378 G HN 0.660 nan 8.290 nan 0.000 0.537 379 Y N -0.133 119.776 120.300 -0.651 0.000 2.813 379 Y HA 0.519 5.118 4.550 0.083 0.000 0.378 379 Y C 0.602 176.225 175.900 -0.460 0.000 1.023 379 Y CA -0.834 56.676 58.100 -0.982 0.000 1.567 379 Y CB 0.014 38.001 38.460 -0.789 0.000 1.492 379 Y HN 0.321 nan 8.280 nan 0.000 0.533 380 F N 1.602 121.559 119.950 0.012 0.000 2.410 380 F HA 0.458 5.035 4.527 0.083 0.000 0.348 380 F C 0.220 176.205 175.800 0.308 0.000 1.106 380 F CA -0.884 57.204 58.000 0.146 0.000 1.163 380 F CB 0.610 39.643 39.000 0.055 0.000 1.129 380 F HN 0.020 nan 8.300 nan 0.000 0.516 381 I N 2.494 123.299 120.570 0.393 0.000 2.545 381 I HA 0.259 4.478 4.170 0.083 0.000 0.292 381 I C -0.631 175.614 176.117 0.213 0.000 1.040 381 I CA -1.077 60.396 61.300 0.289 0.000 1.068 381 I CB 2.058 40.194 38.000 0.226 0.000 1.251 381 I HN 0.529 nan 8.210 nan 0.000 0.424 382 Q N 5.837 125.730 119.800 0.156 0.000 2.364 382 Q HA 0.195 4.585 4.340 0.083 0.000 0.267 382 Q C -2.342 173.728 176.000 0.116 0.000 0.999 382 Q CA -1.514 54.354 55.803 0.108 0.000 0.886 382 Q CB 0.024 28.799 28.738 0.062 0.000 1.243 382 Q HN 0.260 nan 8.270 nan 0.000 0.415 383 P HA -0.050 nan 4.420 nan 0.000 0.261 383 P C -1.093 176.298 177.300 0.152 0.000 1.203 383 P CA 0.543 63.725 63.100 0.137 0.000 0.767 383 P CB 0.514 32.103 31.700 -0.185 0.000 0.785 384 T N 2.968 117.669 114.554 0.244 0.000 2.859 384 T HA 0.499 4.899 4.350 0.083 0.000 0.281 384 T C -0.259 174.489 174.700 0.080 0.000 1.005 384 T CA -0.451 61.687 62.100 0.065 0.000 1.025 384 T CB 1.055 69.923 68.868 0.001 0.000 0.977 384 T HN -0.053 nan 8.240 nan 0.000 0.458 385 V N 3.377 123.236 119.914 -0.091 0.000 2.577 385 V HA 0.516 4.686 4.120 0.083 0.000 0.303 385 V C -1.134 174.844 176.094 -0.192 0.000 1.042 385 V CA -0.917 61.365 62.300 -0.030 0.000 0.872 385 V CB 1.399 33.248 31.823 0.043 0.000 0.998 385 V HN 0.838 nan 8.190 nan 0.000 0.423 386 F N 2.332 122.311 119.950 0.049 0.000 2.444 386 F HA 0.770 5.347 4.527 0.083 0.000 0.342 386 F C 0.919 176.745 175.800 0.043 0.000 1.121 386 F CA -0.290 57.728 58.000 0.030 0.000 0.997 386 F CB 2.106 41.107 39.000 0.001 0.000 1.130 386 F HN 0.608 nan 8.300 nan 0.000 0.454 387 G N 0.756 109.703 108.800 0.245 0.000 2.491 387 G HA2 0.324 4.333 3.960 0.083 0.000 0.327 387 G HA3 0.324 4.333 3.960 0.083 0.000 0.327 387 G C -0.531 174.504 174.900 0.224 0.000 1.189 387 G CA -0.665 44.571 45.100 0.226 0.000 0.956 387 G HN 0.734 nan 8.290 nan 0.000 0.491 388 D N -0.991 119.577 120.400 0.279 0.000 2.686 388 D HA -0.163 4.527 4.640 0.083 0.000 0.235 388 D C 0.581 176.918 176.300 0.061 0.000 1.160 388 D CA 0.606 54.684 54.000 0.130 0.000 0.645 388 D CB -1.037 39.810 40.800 0.078 0.000 1.039 388 D HN 0.156 nan 8.370 nan 0.000 0.423 389 V N 0.740 120.686 119.914 0.053 0.000 2.775 389 V HA 0.060 4.230 4.120 0.083 0.000 0.299 389 V C 0.822 176.891 176.094 -0.040 0.000 1.062 389 V CA 0.069 62.358 62.300 -0.019 0.000 1.063 389 V CB 1.752 33.546 31.823 -0.048 0.000 0.994 389 V HN 0.081 nan 8.190 nan 0.000 0.483 390 Q N 1.632 121.402 119.800 -0.050 0.000 2.306 390 Q HA 0.345 4.735 4.340 0.083 0.000 0.265 390 Q C 0.366 176.350 176.000 -0.026 0.000 1.022 390 Q CA -0.771 55.014 55.803 -0.029 0.000 0.853 390 Q CB 1.515 30.238 28.738 -0.025 0.000 1.327 390 Q HN 0.661 nan 8.270 nan 0.000 0.449 391 D N 1.355 121.763 120.400 0.012 0.000 2.190 391 D HA -0.136 4.554 4.640 0.083 0.000 0.200 391 D C 1.531 177.837 176.300 0.009 0.000 0.992 391 D CA 1.742 55.763 54.000 0.034 0.000 0.854 391 D CB -0.043 40.801 40.800 0.074 0.000 0.936 391 D HN 0.830 nan 8.370 nan 0.000 0.462 392 G N -0.113 108.684 108.800 -0.004 0.000 2.484 392 G HA2 -0.076 3.933 3.960 0.083 0.000 0.218 392 G HA3 -0.076 3.933 3.960 0.083 0.000 0.218 392 G C 0.816 175.694 174.900 -0.037 0.000 1.130 392 G CA -0.112 44.979 45.100 -0.015 0.000 0.784 392 G HN 0.179 nan 8.290 nan 0.000 0.543 393 M N 0.693 120.257 119.600 -0.059 0.000 2.252 393 M HA 0.086 4.616 4.480 0.083 0.000 0.333 393 M C 1.829 178.067 176.300 -0.102 0.000 1.111 393 M CA 0.021 55.261 55.300 -0.101 0.000 1.140 393 M CB 0.818 33.331 32.600 -0.145 0.000 1.538 393 M HN -0.067 nan 8.290 nan 0.000 0.448 394 T N 2.400 116.876 114.554 -0.129 0.000 2.788 394 T HA -0.087 4.313 4.350 0.083 0.000 0.268 394 T C 1.471 176.104 174.700 -0.112 0.000 1.044 394 T CA 1.441 63.478 62.100 -0.105 0.000 1.139 394 T CB -0.394 68.404 68.868 -0.117 0.000 0.867 394 T HN 0.753 nan 8.240 nan 0.000 0.454 395 I N -0.821 119.584 120.570 -0.274 0.000 3.334 395 I HA 0.277 4.496 4.170 0.083 0.000 0.282 395 I C 1.916 178.004 176.117 -0.049 0.000 1.313 395 I CA 0.533 61.654 61.300 -0.299 0.000 1.396 395 I CB -0.274 37.282 38.000 -0.740 0.000 1.054 395 I HN 0.060 nan 8.210 nan 0.000 0.495 396 A N 0.780 123.563 122.820 -0.063 0.000 2.390 396 A HA 0.300 4.670 4.320 0.083 0.000 0.232 396 A C 1.932 179.522 177.584 0.010 0.000 1.233 396 A CA -0.161 51.859 52.037 -0.029 0.000 0.907 396 A CB 0.064 19.031 19.000 -0.054 0.000 0.967 396 A HN 0.399 nan 8.150 nan 0.000 0.512 397 K N -0.615 119.794 120.400 0.015 0.000 2.474 397 K HA 0.160 4.530 4.320 0.083 0.000 0.202 397 K C 0.287 176.902 176.600 0.025 0.000 1.248 397 K CA 0.041 56.341 56.287 0.022 0.000 0.946 397 K CB 0.932 33.439 32.500 0.012 0.000 1.102 397 K HN 0.435 nan 8.250 nan 0.000 0.541 398 E N 2.148 122.380 120.200 0.053 0.000 2.175 398 E HA 0.072 4.472 4.350 0.083 0.000 0.278 398 E C -1.276 175.309 176.600 -0.024 0.000 0.969 398 E CA -0.341 56.084 56.400 0.043 0.000 0.796 398 E CB 1.346 31.104 29.700 0.097 0.000 1.104 398 E HN -0.110 nan 8.360 nan 0.000 0.395 399 E N 3.792 123.889 120.200 -0.171 0.000 2.167 399 E HA 0.140 4.539 4.350 0.083 0.000 0.284 399 E C 0.026 176.296 176.600 -0.551 0.000 1.016 399 E CA -0.228 55.916 56.400 -0.428 0.000 0.817 399 E CB 0.739 30.080 29.700 -0.598 0.000 1.080 399 E HN 0.595 nan 8.360 nan 0.000 0.397 400 I N 1.624 121.800 120.570 -0.656 0.000 4.082 400 I HA 0.375 4.595 4.170 0.083 0.000 0.337 400 I C -0.172 175.829 176.117 -0.194 0.000 1.352 400 I CA -0.418 60.587 61.300 -0.491 0.000 1.097 400 I CB -0.650 36.865 38.000 -0.808 0.000 1.048 400 I HN 0.466 nan 8.210 nan 0.000 0.393 401 F N 1.692 121.565 119.950 -0.129 0.000 2.891 401 F HA -0.011 4.565 4.527 0.082 0.000 0.272 401 F C 0.807 176.584 175.800 -0.039 0.000 1.004 401 F CA 0.495 58.474 58.000 -0.035 0.000 0.938 401 F CB -1.665 37.377 39.000 0.071 0.000 0.939 401 F HN 0.491 nan 8.300 nan 0.000 0.833 402 G N -0.005 108.793 108.800 -0.003 0.000 2.708 402 G HA2 0.688 4.698 3.960 0.083 0.000 0.289 402 G HA3 0.688 4.698 3.960 0.083 0.000 0.289 402 G C -2.887 171.992 174.900 -0.035 0.000 1.416 402 G CA -1.225 43.877 45.100 0.004 0.000 0.829 402 G HN -0.143 nan 8.290 nan 0.000 0.480 403 P HA 0.197 nan 4.420 nan 0.000 0.238 403 P C -0.490 176.853 177.300 0.073 0.000 1.714 403 P CA 0.010 63.163 63.100 0.088 0.000 0.908 403 P CB 0.067 31.954 31.700 0.311 0.000 1.893 404 V N 2.250 122.127 119.914 -0.063 0.000 2.376 404 V HA 0.344 4.514 4.120 0.083 0.000 0.287 404 V C 0.323 176.400 176.094 -0.029 0.000 1.015 404 V CA -0.705 61.643 62.300 0.081 0.000 0.834 404 V CB 1.858 33.875 31.823 0.325 0.000 1.001 404 V HN 0.236 nan 8.190 nan 0.000 0.428 405 M N 4.218 123.790 119.600 -0.046 0.000 2.233 405 M HA 0.568 5.098 4.480 0.083 0.000 0.355 405 M C -0.695 175.673 176.300 0.112 0.000 1.191 405 M CA -0.184 55.075 55.300 -0.067 0.000 1.101 405 M CB 1.313 33.863 32.600 -0.084 0.000 1.592 405 M HN 0.627 nan 8.290 nan 0.000 0.461 406 Q N 5.011 124.849 119.800 0.064 0.000 2.333 406 Q HA 0.581 4.971 4.340 0.083 0.000 0.268 406 Q C -1.361 174.652 176.000 0.021 0.000 1.007 406 Q CA 0.001 55.849 55.803 0.075 0.000 0.810 406 Q CB 1.874 30.621 28.738 0.016 0.000 1.264 406 Q HN 0.701 nan 8.270 nan 0.000 0.452 407 I N 3.984 124.595 120.570 0.069 0.000 2.362 407 I HA 0.384 4.604 4.170 0.083 0.000 0.289 407 I C -0.971 175.207 176.117 0.102 0.000 0.994 407 I CA -0.898 60.448 61.300 0.076 0.000 1.158 407 I CB 0.854 38.923 38.000 0.115 0.000 1.315 407 I HN 0.319 nan 8.210 nan 0.000 0.451 408 L N 6.571 127.780 121.223 -0.022 0.000 2.334 408 L HA 0.522 4.911 4.340 0.083 0.000 0.273 408 L C -0.051 176.931 176.870 0.187 0.000 1.013 408 L CA -0.440 54.376 54.840 -0.040 0.000 0.816 408 L CB 1.421 43.203 42.059 -0.461 0.000 1.278 408 L HN 0.458 nan 8.230 nan 0.000 0.431 409 K N 1.975 122.450 120.400 0.124 0.000 2.138 409 K HA 0.718 5.087 4.320 0.083 0.000 0.263 409 K C -1.398 175.334 176.600 0.220 0.000 0.965 409 K CA -0.488 55.835 56.287 0.059 0.000 0.868 409 K CB 1.253 33.504 32.500 -0.415 0.000 1.083 409 K HN 0.523 nan 8.250 nan 0.000 0.443 410 F N 0.792 120.798 119.950 0.094 0.000 2.662 410 F HA 0.449 5.026 4.527 0.084 0.000 0.312 410 F C 0.154 175.990 175.800 0.059 0.000 1.113 410 F CA -0.968 57.094 58.000 0.103 0.000 0.951 410 F CB 1.538 40.647 39.000 0.182 0.000 1.344 410 F HN 0.502 nan 8.300 nan 0.000 0.462 411 K N 0.141 120.650 120.400 0.182 0.000 2.266 411 K HA 0.250 4.619 4.320 0.083 0.000 0.209 411 K C 0.268 176.953 176.600 0.142 0.000 1.065 411 K CA 1.043 57.355 56.287 0.042 0.000 0.946 411 K CB 0.171 32.696 32.500 0.042 0.000 1.069 411 K HN 0.902 nan 8.250 nan 0.000 0.472 412 T N -1.849 112.855 114.554 0.251 0.000 2.952 412 T HA 0.268 4.668 4.350 0.083 0.000 0.286 412 T C 1.162 176.022 174.700 0.265 0.000 1.024 412 T CA -0.826 61.396 62.100 0.204 0.000 1.029 412 T CB 1.409 70.335 68.868 0.097 0.000 1.094 412 T HN 0.203 nan 8.240 nan 0.000 0.515 413 I N 0.321 120.983 120.570 0.152 0.000 2.439 413 I HA -0.082 4.138 4.170 0.083 0.000 0.251 413 I C 2.081 178.236 176.117 0.063 0.000 1.139 413 I CA 1.368 62.723 61.300 0.092 0.000 1.438 413 I CB -0.034 37.967 38.000 0.001 0.000 1.085 413 I HN 0.732 nan 8.210 nan 0.000 0.427 414 E N 0.661 120.888 120.200 0.045 0.000 2.110 414 E HA -0.275 4.125 4.350 0.083 0.000 0.193 414 E C 1.940 178.565 176.600 0.041 0.000 0.988 414 E CA 1.293 57.739 56.400 0.078 0.000 0.804 414 E CB -0.251 29.478 29.700 0.048 0.000 0.745 414 E HN 0.521 nan 8.360 nan 0.000 0.458 415 E N 0.502 120.725 120.200 0.038 0.000 2.031 415 E HA -0.176 4.224 4.350 0.083 0.000 0.193 415 E C 2.106 178.658 176.600 -0.080 0.000 0.994 415 E CA 1.228 57.642 56.400 0.023 0.000 0.800 415 E CB -0.086 29.673 29.700 0.099 0.000 0.752 415 E HN 0.171 nan 8.360 nan 0.000 0.447 416 V N 0.562 120.349 119.914 -0.211 0.000 2.490 416 V HA -0.197 3.973 4.120 0.083 0.000 0.250 416 V C 2.322 178.141 176.094 -0.458 0.000 1.061 416 V CA 1.377 63.341 62.300 -0.560 0.000 1.064 416 V CB -0.015 31.065 31.823 -1.239 0.000 0.670 416 V HN 0.214 nan 8.190 nan 0.000 0.461 417 V N 0.673 120.444 119.914 -0.239 0.000 2.261 417 V HA -0.182 3.988 4.120 0.083 0.000 0.246 417 V C 2.694 178.687 176.094 -0.169 0.000 1.047 417 V CA 2.308 64.502 62.300 -0.176 0.000 1.015 417 V CB -1.482 30.307 31.823 -0.056 0.000 0.642 417 V HN 0.625 nan 8.190 nan 0.000 0.446 418 G N -0.350 108.382 108.800 -0.114 0.000 2.440 418 G HA2 -0.251 3.759 3.960 0.083 0.000 0.218 418 G HA3 -0.251 3.759 3.960 0.083 0.000 0.218 418 G C 1.736 176.577 174.900 -0.098 0.000 1.154 418 G CA 0.815 45.865 45.100 -0.082 0.000 0.767 418 G HN 0.462 nan 8.290 nan 0.000 0.552 419 R N 0.430 120.847 120.500 -0.138 0.000 2.092 419 R HA 0.124 4.513 4.340 0.083 0.000 0.231 419 R C 2.992 179.182 176.300 -0.182 0.000 1.119 419 R CA 1.004 57.041 56.100 -0.104 0.000 0.970 419 R CB -0.300 29.979 30.300 -0.035 0.000 0.864 419 R HN 0.351 nan 8.270 nan 0.000 0.440 420 A N 1.560 124.130 122.820 -0.416 0.000 1.898 420 A HA -0.131 4.239 4.320 0.083 0.000 0.216 420 A C 1.666 179.165 177.584 -0.142 0.000 1.181 420 A CA 1.302 53.115 52.037 -0.373 0.000 0.620 420 A CB -0.302 18.416 19.000 -0.470 0.000 0.819 420 A HN 0.209 nan 8.150 nan 0.000 0.442 421 N N 0.556 119.177 118.700 -0.131 0.000 2.396 421 N HA -0.077 4.713 4.740 0.083 0.000 0.180 421 N C 0.493 175.977 175.510 -0.043 0.000 1.028 421 N CA 0.363 53.366 53.050 -0.079 0.000 0.893 421 N CB -0.490 37.946 38.487 -0.086 0.000 0.967 421 N HN 0.370 nan 8.380 nan 0.000 0.440 422 N N 1.426 120.106 118.700 -0.033 0.000 2.892 422 N HA 0.002 4.792 4.740 0.083 0.000 0.300 422 N C -0.910 174.609 175.510 0.015 0.000 1.211 422 N CA 0.307 53.354 53.050 -0.005 0.000 1.158 422 N CB -0.180 38.311 38.487 0.006 0.000 1.455 422 N HN 0.009 nan 8.380 nan 0.000 0.524 427 L N 0.627 121.854 121.223 0.006 0.000 2.072 427 L HA 0.716 5.106 4.340 0.083 0.000 0.205 427 L C 1.144 177.984 176.870 -0.050 0.000 1.079 427 L CA 2.402 57.243 54.840 0.001 0.000 0.752 427 L CB -0.016 42.085 42.059 0.069 0.000 0.906 427 L HN 0.571 nan 8.230 nan 0.000 0.436 428 A N -2.139 120.667 122.820 -0.022 0.000 2.602 428 A HA 0.891 5.261 4.320 0.083 0.000 0.290 428 A C -1.443 176.134 177.584 -0.011 0.000 1.114 428 A CA -0.112 51.851 52.037 -0.123 0.000 0.683 428 A CB 0.912 19.854 19.000 -0.096 0.000 1.281 428 A HN 0.516 nan 8.150 nan 0.000 0.416 429 A N -1.081 121.709 122.820 -0.051 0.000 2.597 429 A HA 0.980 5.350 4.320 0.083 0.000 0.292 429 A C -0.691 177.012 177.584 0.198 0.000 1.057 429 A CA 0.142 52.250 52.037 0.118 0.000 0.674 429 A CB 0.557 19.568 19.000 0.018 0.000 1.278 429 A HN 2.679 nan 8.150 nan 0.000 0.416 430 A N -0.146 122.895 122.820 0.368 0.000 2.556 430 A HA 0.851 5.221 4.320 0.083 0.000 0.294 430 A C -1.404 176.385 177.584 0.342 0.000 1.091 430 A CA -0.527 51.772 52.037 0.437 0.000 0.704 430 A CB 1.636 21.143 19.000 0.845 0.000 1.300 430 A HN 1.841 nan 8.150 nan 0.000 0.406 431 V N 0.682 120.727 119.914 0.218 0.000 2.686 431 V HA 0.584 4.754 4.120 0.083 0.000 0.306 431 V C -1.631 174.495 176.094 0.052 0.000 1.065 431 V CA -0.293 62.125 62.300 0.197 0.000 0.894 431 V CB 1.589 33.473 31.823 0.102 0.000 1.004 431 V HN 0.716 nan 8.190 nan 0.000 0.424 432 F N 2.483 122.542 119.950 0.183 0.000 2.460 432 F HA 0.788 5.365 4.527 0.085 0.000 0.341 432 F C 0.267 176.173 175.800 0.176 0.000 1.130 432 F CA -0.266 57.853 58.000 0.197 0.000 0.962 432 F CB 2.138 41.254 39.000 0.193 0.000 1.171 432 F HN 0.545 nan 8.300 nan 0.000 0.436 433 T N 1.842 116.545 114.554 0.247 0.000 2.827 433 T HA 0.289 4.689 4.350 0.083 0.000 0.328 433 T C -0.065 174.723 174.700 0.145 0.000 1.598 433 T CA -0.700 61.515 62.100 0.192 0.000 1.043 433 T CB 1.503 70.464 68.868 0.155 0.000 1.447 433 T HN 0.650 nan 8.240 nan 0.000 0.491 434 K N 0.799 121.273 120.400 0.124 0.000 2.367 434 K HA 0.188 4.557 4.320 0.083 0.000 0.194 434 K C -0.244 176.397 176.600 0.069 0.000 1.027 434 K CA -0.098 56.244 56.287 0.092 0.000 1.075 434 K CB 0.268 32.819 32.500 0.085 0.000 0.845 434 K HN 0.496 nan 8.250 nan 0.000 0.529 435 D N 1.004 121.447 120.400 0.073 0.000 2.277 435 D HA 0.022 4.712 4.640 0.083 0.000 0.249 435 D C 0.834 177.168 176.300 0.056 0.000 1.134 435 D CA -0.263 53.772 54.000 0.058 0.000 0.863 435 D CB 1.107 41.941 40.800 0.057 0.000 1.143 435 D HN -0.161 nan 8.370 nan 0.000 0.458 436 L N 4.136 125.386 121.223 0.045 0.000 1.989 436 L HA -0.147 4.243 4.340 0.083 0.000 0.211 436 L C 1.293 178.194 176.870 0.052 0.000 1.071 436 L CA 1.966 56.831 54.840 0.042 0.000 0.749 436 L CB -0.457 41.622 42.059 0.033 0.000 0.890 436 L HN 0.495 nan 8.230 nan 0.000 0.431 437 D N -0.348 120.082 120.400 0.050 0.000 2.144 437 D HA -0.179 4.511 4.640 0.083 0.000 0.199 437 D C 2.200 178.556 176.300 0.094 0.000 0.984 437 D CA 1.313 55.351 54.000 0.063 0.000 0.834 437 D CB -0.071 40.753 40.800 0.040 0.000 0.955 437 D HN 0.429 nan 8.370 nan 0.000 0.465 438 K N 0.419 120.866 120.400 0.078 0.000 2.057 438 K HA -0.004 4.366 4.320 0.083 0.000 0.206 438 K C 2.121 178.805 176.600 0.140 0.000 1.050 438 K CA 1.017 57.367 56.287 0.105 0.000 0.935 438 K CB -0.034 32.516 32.500 0.085 0.000 0.715 438 K HN 0.023 nan 8.250 nan 0.000 0.439 439 A N 2.021 124.900 122.820 0.099 0.000 1.902 439 A HA -0.179 4.191 4.320 0.083 0.000 0.217 439 A C 1.844 179.467 177.584 0.065 0.000 1.181 439 A CA 1.579 53.661 52.037 0.075 0.000 0.623 439 A CB -0.417 18.614 19.000 0.052 0.000 0.818 439 A HN 0.215 nan 8.150 nan 0.000 0.443 440 N N -1.586 117.157 118.700 0.071 0.000 2.216 440 N HA -0.130 4.659 4.740 0.083 0.000 0.183 440 N C 1.596 177.140 175.510 0.057 0.000 1.017 440 N CA 1.533 54.613 53.050 0.050 0.000 0.861 440 N CB -0.579 37.937 38.487 0.049 0.000 0.986 440 N HN 0.660 nan 8.380 nan 0.000 0.428 441 Y N 1.665 121.962 120.300 -0.005 0.000 2.128 441 Y HA -0.115 4.486 4.550 0.084 0.000 0.284 441 Y C 2.190 178.076 175.900 -0.022 0.000 1.154 441 Y CA 1.496 59.590 58.100 -0.010 0.000 1.149 441 Y CB -0.413 38.045 38.460 -0.002 0.000 0.976 441 Y HN -0.041 nan 8.280 nan 0.000 0.505 442 L N -0.302 120.964 121.223 0.072 0.000 2.072 442 L HA -0.188 4.202 4.340 0.083 0.000 0.205 442 L C 2.765 179.577 176.870 -0.096 0.000 1.079 442 L CA 1.432 56.255 54.840 -0.028 0.000 0.752 442 L CB -0.776 41.327 42.059 0.073 0.000 0.906 442 L HN 0.373 nan 8.230 nan 0.000 0.436 443 S N -0.730 114.934 115.700 -0.060 0.000 2.399 443 S HA -0.256 4.263 4.470 0.083 0.000 0.231 443 S C 1.847 176.377 174.600 -0.117 0.000 1.022 443 S CA 1.156 59.308 58.200 -0.080 0.000 0.983 443 S CB -0.345 62.822 63.200 -0.055 0.000 0.803 443 S HN 0.487 nan 8.310 nan 0.000 0.480 444 Q N 1.046 120.762 119.800 -0.139 0.000 2.096 444 Q HA 0.256 4.646 4.340 0.083 0.000 0.197 444 Q C 2.601 178.479 176.000 -0.202 0.000 0.964 444 Q CA 1.203 56.912 55.803 -0.157 0.000 0.838 444 Q CB -0.429 28.216 28.738 -0.154 0.000 0.906 444 Q HN 0.735 nan 8.270 nan 0.000 0.444 445 A N 0.730 123.372 122.820 -0.297 0.000 1.929 445 A HA 0.009 4.379 4.320 0.083 0.000 0.216 445 A C 0.936 178.397 177.584 -0.205 0.000 1.176 445 A CA 0.291 52.144 52.037 -0.308 0.000 0.628 445 A CB -0.412 18.283 19.000 -0.508 0.000 0.816 445 A HN 0.229 nan 8.150 nan 0.000 0.444 446 L N 1.150 122.267 121.223 -0.177 0.000 2.462 446 L HA 0.026 4.416 4.340 0.083 0.000 0.272 446 L C 0.061 176.855 176.870 -0.126 0.000 1.166 446 L CA -0.048 54.709 54.840 -0.140 0.000 0.880 446 L CB 0.386 42.374 42.059 -0.118 0.000 1.142 446 L HN 0.423 nan 8.230 nan 0.000 0.473 447 Q N 3.984 123.718 119.800 -0.110 0.000 2.681 447 Q HA 0.517 4.907 4.340 0.083 0.000 0.222 447 Q C -0.371 175.575 176.000 -0.091 0.000 1.258 447 Q CA -0.290 55.455 55.803 -0.097 0.000 1.014 447 Q CB 0.897 29.586 28.738 -0.081 0.000 1.384 447 Q HN 0.708 nan 8.270 nan 0.000 0.570 448 A N -0.031 122.722 122.820 -0.112 0.000 2.539 448 A HA 0.695 5.064 4.320 0.083 0.000 0.296 448 A C 0.875 178.363 177.584 -0.159 0.000 1.073 448 A CA -0.405 51.559 52.037 -0.120 0.000 0.700 448 A CB 1.202 20.127 19.000 -0.126 0.000 1.296 448 A HN 0.558 nan 8.150 nan 0.000 0.405 449 G N -0.143 108.561 108.800 -0.160 0.000 2.432 449 G HA2 0.273 4.282 3.960 0.083 0.000 0.219 449 G HA3 0.273 4.282 3.960 0.083 0.000 0.219 449 G C 0.484 175.225 174.900 -0.264 0.000 1.135 449 G CA 1.692 46.679 45.100 -0.188 0.000 0.767 449 G HN 0.852 nan 8.290 nan 0.000 0.550 450 T N -0.274 114.066 114.554 -0.357 0.000 2.928 450 T HA 0.510 4.910 4.350 0.083 0.000 0.296 450 T C -1.139 173.142 174.700 -0.698 0.000 1.000 450 T CA -0.422 61.333 62.100 -0.574 0.000 0.989 450 T CB 2.709 71.113 68.868 -0.772 0.000 1.005 450 T HN -0.080 nan 8.240 nan 0.000 0.442 451 V N 3.700 123.260 119.914 -0.589 0.000 2.407 451 V HA 0.462 4.632 4.120 0.083 0.000 0.291 451 V C -0.701 175.173 176.094 -0.367 0.000 1.018 451 V CA -1.033 61.021 62.300 -0.410 0.000 0.842 451 V CB 1.315 33.010 31.823 -0.214 0.000 0.996 451 V HN 0.768 nan 8.190 nan 0.000 0.426 452 W N 3.317 124.544 121.300 -0.121 0.000 2.438 452 W HA 0.669 5.380 4.660 0.084 0.000 0.324 452 W C -0.576 175.858 176.519 -0.142 0.000 1.119 452 W CA -0.731 56.530 57.345 -0.139 0.000 1.221 452 W CB 1.906 31.251 29.460 -0.191 0.000 1.253 452 W HN 0.268 nan 8.180 nan 0.000 0.555 453 V N 4.379 124.337 119.914 0.073 0.000 2.407 453 V HA 0.133 4.303 4.120 0.083 0.000 0.291 453 V C 0.121 176.103 176.094 -0.187 0.000 1.018 453 V CA -0.946 61.307 62.300 -0.079 0.000 0.842 453 V CB 1.077 32.888 31.823 -0.021 0.000 0.996 453 V HN 0.682 nan 8.190 nan 0.000 0.426 454 N N 2.069 120.413 118.700 -0.593 0.000 2.747 454 N HA -0.173 4.617 4.740 0.083 0.000 0.249 454 N C -0.278 175.187 175.510 -0.075 0.000 1.107 454 N CA 1.278 54.013 53.050 -0.525 0.000 0.707 454 N CB -1.118 37.390 38.487 0.035 0.000 1.054 454 N HN 1.066 nan 8.380 nan 0.000 0.555 455 C N -4.082 115.049 119.300 -0.282 0.000 3.249 455 C HA 0.810 5.320 4.460 0.083 0.000 0.350 455 C C -1.167 173.868 174.990 0.076 0.000 1.431 455 C CA -1.309 57.772 59.018 0.105 0.000 1.209 455 C CB 1.812 29.602 27.740 0.084 0.000 1.546 455 C HN 0.275 nan 8.230 nan 0.000 0.450 456 Y N -0.053 120.053 120.300 -0.322 0.000 2.558 456 Y HA 0.464 5.065 4.550 0.085 0.000 0.333 456 Y C -0.285 174.968 175.900 -1.079 0.000 1.125 456 Y CA 0.450 58.111 58.100 -0.732 0.000 1.039 456 Y CB 1.334 39.702 38.460 -0.153 0.000 1.331 456 Y HN 1.029 nan 8.280 nan 0.000 0.456 457 D N 1.869 120.946 120.400 -2.205 0.000 2.837 457 D HA -0.141 4.549 4.640 0.083 0.000 0.230 457 D C -0.865 174.680 176.300 -1.258 0.000 1.152 457 D CA 1.030 54.096 54.000 -1.556 0.000 0.736 457 D CB -1.043 39.449 40.800 -0.514 0.000 1.084 457 D HN 0.162 nan 8.370 nan 0.000 0.429 458 V N 1.594 120.760 119.914 -1.245 0.000 2.322 458 V HA 0.287 4.457 4.120 0.083 0.000 0.258 458 V C 0.691 176.726 176.094 -0.098 0.000 1.074 458 V CA -0.102 61.930 62.300 -0.448 0.000 0.909 458 V CB -0.328 31.361 31.823 -0.224 0.000 1.090 458 V HN 0.011 nan 8.190 nan 0.000 0.486 459 F N 2.042 122.087 119.950 0.158 0.000 2.461 459 F HA 0.893 5.468 4.527 0.081 0.000 0.332 459 F C 0.925 176.778 175.800 0.089 0.000 1.073 459 F CA -0.663 57.443 58.000 0.177 0.000 1.017 459 F CB 1.846 40.981 39.000 0.224 0.000 1.301 459 F HN 0.477 nan 8.300 nan 0.000 0.492 460 G N -0.894 108.051 108.800 0.242 0.000 2.718 460 G HA2 0.484 4.493 3.960 0.083 0.000 0.295 460 G HA3 0.484 4.493 3.960 0.083 0.000 0.295 460 G C -0.216 174.636 174.900 -0.080 0.000 1.421 460 G CA -0.272 44.864 45.100 0.061 0.000 0.902 460 G HN 0.820 nan 8.290 nan 0.000 0.501 461 A N 0.362 123.054 122.820 -0.213 0.000 1.978 461 A HA 0.067 4.437 4.320 0.083 0.000 0.220 461 A C 1.561 178.570 177.584 -0.960 0.000 1.170 461 A CA 1.476 53.236 52.037 -0.462 0.000 0.636 461 A CB -0.397 18.313 19.000 -0.483 0.000 0.810 461 A HN 0.659 nan 8.150 nan 0.000 0.448 480 Y N 0.508 120.748 120.300 -0.099 0.000 2.274 480 Y HA -0.018 4.605 4.550 0.122 0.000 0.290 480 Y C 2.357 178.196 175.900 -0.102 0.000 1.145 480 Y CA 1.599 59.648 58.100 -0.086 0.000 1.203 480 Y CB -0.367 38.063 38.460 -0.051 0.000 0.984 480 Y HN 0.237 nan 8.280 nan 0.000 0.533 481 G N -0.068 108.777 108.800 0.074 0.000 2.470 481 G HA2 -0.171 3.839 3.960 0.083 0.000 0.220 481 G HA3 -0.171 3.839 3.960 0.083 0.000 0.220 481 G C 1.544 176.452 174.900 0.013 0.000 1.121 481 G CA 0.769 45.906 45.100 0.061 0.000 0.766 481 G HN 0.373 nan 8.290 nan 0.000 0.553 482 L N -0.476 120.614 121.223 -0.222 0.000 2.156 482 L HA -0.051 4.339 4.340 0.083 0.000 0.208 482 L C 3.021 179.715 176.870 -0.293 0.000 1.095 482 L CA 0.772 55.356 54.840 -0.428 0.000 0.770 482 L CB -0.506 40.871 42.059 -1.136 0.000 0.914 482 L HN 0.259 nan 8.230 nan 0.000 0.439 483 Q N 0.285 119.962 119.800 -0.205 0.000 2.096 483 Q HA -0.202 4.188 4.340 0.083 0.000 0.204 483 Q C 2.378 178.334 176.000 -0.072 0.000 0.982 483 Q CA 1.706 57.470 55.803 -0.064 0.000 0.850 483 Q CB -0.258 28.469 28.738 -0.019 0.000 0.901 483 Q HN 0.561 nan 8.270 nan 0.000 0.422 484 A N -0.438 122.320 122.820 -0.103 0.000 2.121 484 A HA -0.130 4.240 4.320 0.083 0.000 0.218 484 A C 0.940 178.287 177.584 -0.395 0.000 1.154 484 A CA 0.917 52.809 52.037 -0.241 0.000 0.679 484 A CB -0.267 18.550 19.000 -0.306 0.000 0.795 484 A HN 0.413 nan 8.150 nan 0.000 0.458 485 Y N 0.116 120.361 120.300 -0.092 0.000 2.507 485 Y HA 0.180 4.777 4.550 0.078 0.000 0.254 485 Y C 0.986 176.871 175.900 -0.024 0.000 1.171 485 Y CA 0.389 58.449 58.100 -0.068 0.000 1.238 485 Y CB 0.482 38.888 38.460 -0.090 0.000 1.148 485 Y HN 0.314 nan 8.280 nan 0.000 0.525 486 T N -2.655 111.943 114.554 0.074 0.000 2.916 486 T HA 0.576 4.976 4.350 0.083 0.000 0.292 486 T C -0.842 173.870 174.700 0.020 0.000 1.055 486 T CA -1.101 61.055 62.100 0.093 0.000 1.009 486 T CB 2.756 71.725 68.868 0.168 0.000 1.118 486 T HN -0.100 nan 8.240 nan 0.000 0.497 487 K N 1.115 121.542 120.400 0.044 0.000 2.221 487 K HA 0.662 5.031 4.320 0.083 0.000 0.258 487 K C -1.147 175.464 176.600 0.019 0.000 0.944 487 K CA -0.908 55.391 56.287 0.020 0.000 0.823 487 K CB 2.162 34.695 32.500 0.055 0.000 1.113 487 K HN 0.475 nan 8.250 nan 0.000 0.431 488 V N 3.725 123.632 119.914 -0.011 0.000 2.407 488 V HA 0.271 4.441 4.120 0.083 0.000 0.278 488 V C -0.198 175.912 176.094 0.025 0.000 1.037 488 V CA -0.566 61.748 62.300 0.023 0.000 0.900 488 V CB 1.168 32.983 31.823 -0.014 0.000 0.983 488 V HN 0.640 nan 8.190 nan 0.000 0.459 489 K N 3.205 123.630 120.400 0.041 0.000 2.323 489 K HA 0.554 4.924 4.320 0.083 0.000 0.259 489 K C -0.689 175.868 176.600 -0.071 0.000 0.947 489 K CA -0.359 55.919 56.287 -0.014 0.000 0.819 489 K CB 1.635 34.132 32.500 -0.005 0.000 1.109 489 K HN 0.688 nan 8.250 nan 0.000 0.429 490 T N 2.891 117.370 114.554 -0.124 0.000 2.795 490 T HA 0.344 4.743 4.350 0.083 0.000 0.282 490 T C -0.773 173.726 174.700 -0.336 0.000 0.980 490 T CA -0.557 61.414 62.100 -0.216 0.000 1.012 490 T CB 1.299 70.070 68.868 -0.163 0.000 0.936 490 T HN 0.303 nan 8.240 nan 0.000 0.457 491 V N 3.529 123.069 119.914 -0.623 0.000 2.487 491 V HA 0.543 4.713 4.120 0.083 0.000 0.298 491 V C -0.024 175.686 176.094 -0.641 0.000 1.028 491 V CA -0.736 61.149 62.300 -0.691 0.000 0.860 491 V CB 2.016 33.200 31.823 -1.065 0.000 0.991 491 V HN 0.966 nan 8.190 nan 0.000 0.427 492 T N 4.258 118.612 114.554 -0.334 0.000 2.864 492 T HA 0.541 4.941 4.350 0.083 0.000 0.299 492 T C -0.501 174.187 174.700 -0.020 0.000 1.011 492 T CA -0.355 61.632 62.100 -0.188 0.000 0.975 492 T CB 1.421 70.176 68.868 -0.188 0.000 0.962 492 T HN 0.352 nan 8.240 nan 0.000 0.448 493 V N 3.811 123.785 119.914 0.100 0.000 2.459 493 V HA 0.454 4.624 4.120 0.083 0.000 0.295 493 V C 0.433 176.723 176.094 0.326 0.000 1.029 493 V CA -1.173 61.254 62.300 0.212 0.000 0.874 493 V CB 1.672 33.644 31.823 0.248 0.000 0.985 493 V HN 0.745 nan 8.190 nan 0.000 0.438 494 K N 4.040 124.601 120.400 0.268 0.000 2.412 494 K HA 0.453 4.823 4.320 0.083 0.000 0.281 494 K C -0.496 176.095 176.600 -0.016 0.000 1.027 494 K CA -0.161 56.159 56.287 0.055 0.000 0.989 494 K CB 0.828 33.361 32.500 0.055 0.000 0.935 494 K HN 0.693 nan 8.250 nan 0.000 0.475 495 V N 1.343 121.178 119.914 -0.133 0.000 3.141 495 V HA 0.610 4.780 4.120 0.083 0.000 0.312 495 V C -2.665 173.361 176.094 -0.114 0.000 1.157 495 V CA -2.468 59.795 62.300 -0.062 0.000 1.041 495 V CB 1.134 32.961 31.823 0.007 0.000 1.071 495 V HN 0.714 nan 8.190 nan 0.000 0.441 496 P HA 0.184 nan 4.420 nan 0.000 0.271 496 P C -0.686 176.568 177.300 -0.078 0.000 1.244 496 P CA -0.320 62.737 63.100 -0.071 0.000 0.793 496 P CB 0.120 31.791 31.700 -0.049 0.000 0.984 497 Q N 0.504 120.263 119.800 -0.068 0.000 2.859 497 Q HA -0.153 4.237 4.340 0.083 0.000 0.364 497 Q C 0.311 176.282 176.000 -0.049 0.000 1.067 497 Q CA 1.067 56.834 55.803 -0.060 0.000 1.162 497 Q CB -0.134 28.578 28.738 -0.043 0.000 1.023 497 Q HN 0.329 nan 8.270 nan 0.000 0.415 498 K N 3.596 123.969 120.400 -0.044 0.000 2.218 498 K HA 0.168 4.538 4.320 0.083 0.000 0.276 498 K C -0.493 176.100 176.600 -0.013 0.000 1.022 498 K CA -0.219 56.056 56.287 -0.021 0.000 0.946 498 K CB 0.714 33.216 32.500 0.003 0.000 1.000 498 K HN 0.545 nan 8.250 nan 0.000 0.468 499 N N 1.072 119.765 118.700 -0.012 0.000 2.284 499 N HA 0.131 4.921 4.740 0.083 0.000 0.289 499 N C -0.925 174.583 175.510 -0.004 0.000 1.179 499 N CA -0.577 52.467 53.050 -0.010 0.000 0.774 499 N CB 2.038 40.514 38.487 -0.018 0.000 1.548 499 N HN 0.744 nan 8.380 nan 0.000 0.473 500 S N 0.000 115.700 115.700 -0.000 0.000 2.498 500 S HA 0.000 4.520 4.470 0.083 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 0.004 0.000 0.593 500 S HN 0.000 nan 8.310 nan 0.000 0.517