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 2qpk_1_A DATA FIRST_RESID 1 DATA SEQUENCE SWEVGCGAPV PLVKcDENSP YRTITGDcNN RRSPALGAAN RALARWLPAE DATA SEQUENCE YEDGLALPFG WTQRKTRNGF RVPLAREVSN KIVGYLDEEG VLDQNRSLLF DATA SEQUENCE MQWGQIVDHD LDFAPETELG SNEHSKTQcE EYcIQGDNcF PIMFPKNDPK DATA SEQUENCE LKTQGKcMPF FRAGFVCPTP PYQSLAREQI NAVTSFLDAS LVYGSEPXLA DATA SEQUENCE SRLRNLSSPL GLMAVNQEAW DHGLAYLPFN NKKPSPcEFI NTTARVPcFL DATA SEQUENCE AGDFRASEQI LLATAHTLLL REHNRLAREL KKLNPHWNGE KLYQEARKIL DATA SEQUENCE GAFIQIITFR DYLPIVLGSE MQKWIPPYQG YNNSVDPRIS NVFTFAFRFG DATA SEQUENCE HMEVPSTVSR LDENYQPWGP EAELPLHTLF FNTWRIIKDG GIDPLVRGLL DATA SEQUENCE AKKSKLMNQD KMVTSELRNK LFQPTHKIHG FDLAAINLQR CRDHGMPGYN DATA SEQUENCE SWRGFcGLSQ PKTLKGLQTV LKNKILAKKL MDLYKTPDNI DIWIGGNAEP DATA SEQUENCE MVERGRVGPL LAcLLGRQFQ QIRDGDRFWW ENPGVFTEKQ RDSLQKVSFS DATA SEQUENCE RLIcDNTHIT KVPLHAFQAN NYPHDFVDcS TVDKLDLSPW ASREN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.706 174.600 0.177 0.000 1.055 1 S CA 0.000 58.275 58.200 0.124 0.000 1.107 1 S CB 0.000 63.245 63.200 0.076 0.000 0.593 2 W N 3.172 124.492 121.300 0.034 0.000 1.975 2 W HA 0.419 5.042 4.660 -0.061 0.000 0.359 2 W C 0.672 177.217 176.519 0.043 0.000 1.363 2 W CA -0.058 57.311 57.345 0.039 0.000 1.376 2 W CB 0.339 29.826 29.460 0.044 0.000 1.231 2 W HN 0.593 nan 8.180 nan 0.000 0.641 3 E N 1.830 121.503 120.200 -0.877 0.000 2.127 3 E HA 0.030 4.344 4.350 -0.060 0.000 0.295 3 E C 0.826 176.958 176.600 -0.780 0.000 1.155 3 E CA 0.297 56.239 56.400 -0.763 0.000 1.201 3 E CB -0.629 28.625 29.700 -0.745 0.000 1.083 3 E HN 0.359 nan 8.360 nan 0.000 0.472 4 V N 0.688 120.424 119.914 -0.297 0.000 2.992 4 V HA 0.255 4.339 4.120 -0.060 0.000 0.250 4 V C 1.803 177.861 176.094 -0.060 0.000 1.090 4 V CA 0.902 63.147 62.300 -0.093 0.000 1.101 4 V CB -0.231 31.650 31.823 0.097 0.000 0.743 4 V HN 0.405 nan 8.190 nan 0.000 0.468 5 G N -0.211 108.549 108.800 -0.067 0.000 2.705 5 G HA2 -0.214 3.710 3.960 -0.060 0.000 0.214 5 G HA3 -0.214 3.710 3.960 -0.060 0.000 0.214 5 G C 0.819 175.698 174.900 -0.034 0.000 1.321 5 G CA 1.055 46.135 45.100 -0.034 0.000 0.826 5 G HN 0.533 nan 8.290 nan 0.000 0.595 6 C N 1.430 120.706 119.300 -0.041 0.000 1.898 6 C HA 0.392 4.816 4.460 -0.060 0.000 0.408 6 C C 1.120 176.083 174.990 -0.046 0.000 1.543 6 C CA 0.733 59.724 59.018 -0.046 0.000 1.487 6 C CB -1.351 26.361 27.740 -0.046 0.000 2.688 6 C HN 0.817 nan 8.230 nan 0.000 0.577 7 G N 2.773 111.542 108.800 -0.050 0.000 2.152 7 G HA2 0.654 4.578 3.960 -0.060 0.000 0.290 7 G HA3 0.654 4.578 3.960 -0.060 0.000 0.290 7 G C -0.286 174.582 174.900 -0.052 0.000 1.307 7 G CA 0.383 45.460 45.100 -0.039 0.000 1.289 7 G HN 1.340 nan 8.290 nan 0.000 0.612 8 A N 3.469 126.247 122.820 -0.071 0.000 2.442 8 A HA 0.490 4.774 4.320 -0.060 0.000 0.158 8 A C -0.847 176.684 177.584 -0.088 0.000 1.759 8 A CA 0.526 52.515 52.037 -0.081 0.000 1.304 8 A CB -0.128 18.805 19.000 -0.111 0.000 1.570 8 A HN 0.420 nan 8.150 nan 0.000 0.440 9 P HA -0.011 nan 4.420 nan 0.000 0.218 9 P C 0.369 177.628 177.300 -0.067 0.000 1.148 9 P CA 1.145 64.182 63.100 -0.105 0.000 0.822 9 P CB -0.099 31.532 31.700 -0.114 0.000 0.784 10 V N 2.447 122.332 119.914 -0.048 0.000 2.540 10 V HA 0.021 4.105 4.120 -0.060 0.000 0.297 10 V C -1.852 174.235 176.094 -0.011 0.000 1.024 10 V CA -0.856 61.432 62.300 -0.020 0.000 1.105 10 V CB -0.582 31.234 31.823 -0.011 0.000 0.938 10 V HN 0.125 nan 8.190 nan 0.000 0.482 11 P HA 0.496 nan 4.420 nan 0.000 0.293 11 P C -0.886 176.424 177.300 0.017 0.000 1.313 11 P CA -0.534 62.570 63.100 0.008 0.000 0.787 11 P CB 1.076 32.786 31.700 0.016 0.000 0.910 12 L N 5.317 126.549 121.223 0.014 0.000 2.317 12 L HA 0.687 4.991 4.340 -0.060 0.000 0.281 12 L C -0.324 176.559 176.870 0.022 0.000 1.024 12 L CA -0.507 54.345 54.840 0.021 0.000 0.810 12 L CB 1.658 43.727 42.059 0.017 0.000 1.240 12 L HN 0.362 nan 8.230 nan 0.000 0.427 13 V N 0.882 120.813 119.914 0.029 0.000 3.203 13 V HA 0.612 4.696 4.120 -0.060 0.000 0.305 13 V C -0.849 175.265 176.094 0.033 0.000 1.361 13 V CA -1.218 61.099 62.300 0.028 0.000 1.066 13 V CB 1.565 33.404 31.823 0.028 0.000 1.085 13 V HN 0.746 nan 8.190 nan 0.000 0.456 14 K N -0.339 120.079 120.400 0.030 0.000 2.087 14 K HA 0.653 4.937 4.320 -0.060 0.000 0.255 14 K C -1.204 175.418 176.600 0.037 0.000 0.988 14 K CA -0.400 55.906 56.287 0.032 0.000 0.915 14 K CB 1.405 33.921 32.500 0.026 0.000 1.043 14 K HN 0.916 nan 8.250 nan 0.000 0.457 15 c N 2.600 121.224 118.600 0.040 0.000 2.281 15 c HA 0.228 4.762 4.570 -0.060 0.000 0.325 15 c C -0.540 173.573 174.090 0.038 0.000 1.282 15 c CA -0.891 55.465 56.329 0.045 0.000 1.640 15 c CB 0.380 42.923 42.510 0.055 0.000 2.288 15 c HN 0.761 nan 8.230 nan 0.000 0.507 16 D N 2.230 122.652 120.400 0.036 0.000 2.365 16 D HA 0.083 4.687 4.640 -0.060 0.000 0.237 16 D C 0.865 177.185 176.300 0.033 0.000 1.190 16 D CA 0.075 54.091 54.000 0.028 0.000 0.867 16 D CB 0.594 41.408 40.800 0.024 0.000 1.050 16 D HN 0.645 nan 8.370 nan 0.000 0.491 17 E N 2.430 122.647 120.200 0.027 0.000 2.482 17 E HA -0.046 4.268 4.350 -0.060 0.000 0.196 17 E C 0.478 177.086 176.600 0.014 0.000 1.047 17 E CA 0.340 56.756 56.400 0.027 0.000 0.869 17 E CB 0.165 29.878 29.700 0.022 0.000 0.836 17 E HN 0.485 nan 8.360 nan 0.000 0.520 18 N N -0.171 118.531 118.700 0.004 0.000 2.204 18 N HA 0.019 4.723 4.740 -0.060 0.000 0.219 18 N C -0.496 174.993 175.510 -0.035 0.000 1.151 18 N CA -0.157 52.883 53.050 -0.017 0.000 0.867 18 N CB 0.971 39.445 38.487 -0.023 0.000 1.043 18 N HN -0.140 nan 8.380 nan 0.000 0.516 19 S N 1.552 117.243 115.700 -0.016 0.000 2.533 19 S HA 0.108 4.542 4.470 -0.060 0.000 0.282 19 S C -1.354 173.186 174.600 -0.100 0.000 1.304 19 S CA -1.148 57.014 58.200 -0.063 0.000 1.063 19 S CB 0.615 63.810 63.200 -0.009 0.000 0.881 19 S HN 0.198 nan 8.310 nan 0.000 0.493 20 P HA 0.108 nan 4.420 nan 0.000 0.249 20 P C -0.815 176.177 177.300 -0.514 0.000 1.229 20 P CA 0.315 63.161 63.100 -0.423 0.000 0.788 20 P CB -0.108 31.182 31.700 -0.684 0.000 1.072 21 Y N -0.127 120.079 120.300 -0.156 0.000 2.429 21 Y HA 0.444 4.954 4.550 -0.066 0.000 0.342 21 Y C 1.252 176.782 175.900 -0.616 0.000 1.004 21 Y CA -1.458 56.418 58.100 -0.374 0.000 1.075 21 Y CB 1.575 39.887 38.460 -0.246 0.000 1.214 21 Y HN -0.368 nan 8.280 nan 0.000 0.455 22 R N 0.772 120.842 120.500 -0.717 0.000 2.734 22 R HA 0.164 4.468 4.340 -0.060 0.000 0.266 22 R C 0.167 176.311 176.300 -0.261 0.000 1.044 22 R CA -0.105 55.566 56.100 -0.717 0.000 1.128 22 R CB 0.324 30.289 30.300 -0.558 0.000 1.010 22 R HN 0.739 nan 8.270 nan 0.000 0.461 23 T N -1.066 113.404 114.554 -0.140 0.000 2.828 23 T HA 0.139 4.453 4.350 -0.060 0.000 0.290 23 T C 1.550 176.249 174.700 -0.003 0.000 1.019 23 T CA -0.899 61.183 62.100 -0.031 0.000 1.031 23 T CB 0.674 69.557 68.868 0.024 0.000 1.001 23 T HN 0.287 nan 8.240 nan 0.000 0.531 24 I N 1.721 122.308 120.570 0.028 0.000 2.315 24 I HA -0.100 4.034 4.170 -0.060 0.000 0.248 24 I C 2.761 178.932 176.117 0.090 0.000 1.117 24 I CA 1.860 63.196 61.300 0.059 0.000 1.404 24 I CB -1.527 36.511 38.000 0.064 0.000 1.071 24 I HN 0.975 nan 8.210 nan 0.000 0.419 25 T N -2.483 112.125 114.554 0.090 0.000 3.100 25 T HA 0.258 4.572 4.350 -0.060 0.000 0.253 25 T C 1.581 176.376 174.700 0.157 0.000 1.118 25 T CA 0.716 62.883 62.100 0.111 0.000 1.058 25 T CB 0.311 69.233 68.868 0.090 0.000 0.953 25 T HN 0.462 nan 8.240 nan 0.000 0.515 26 G N 1.187 110.097 108.800 0.184 0.000 2.217 26 G HA2 -0.215 3.709 3.960 -0.060 0.000 0.246 26 G HA3 -0.215 3.709 3.960 -0.060 0.000 0.246 26 G C -0.155 174.923 174.900 0.296 0.000 0.990 26 G CA -0.001 45.290 45.100 0.318 0.000 0.627 26 G HN 0.592 nan 8.290 nan 0.000 0.522 27 D N -0.363 120.150 120.400 0.189 0.000 2.378 27 D HA 0.318 4.922 4.640 -0.060 0.000 0.238 27 D C 1.467 177.855 176.300 0.146 0.000 1.180 27 D CA 1.239 55.336 54.000 0.161 0.000 0.895 27 D CB 0.842 41.709 40.800 0.112 0.000 1.192 27 D HN 0.798 nan 8.370 nan 0.000 0.438 28 c N 0.668 119.353 118.600 0.141 0.000 4.933 28 c HA -0.171 4.363 4.570 -0.060 0.000 0.249 28 c C 2.000 176.178 174.090 0.145 0.000 1.406 28 c CA 0.077 56.482 56.329 0.127 0.000 1.505 28 c CB -2.489 40.084 42.510 0.105 0.000 1.870 28 c HN 0.785 nan 8.230 nan 0.000 0.651 29 N N 1.836 120.627 118.700 0.151 0.000 2.080 29 N HA -0.100 4.604 4.740 -0.060 0.000 0.189 29 N C 0.463 176.014 175.510 0.070 0.000 1.036 29 N CA 1.366 54.462 53.050 0.076 0.000 0.846 29 N CB -0.130 38.244 38.487 -0.188 0.000 1.015 29 N HN 0.800 nan 8.380 nan 0.000 0.423 30 N N 0.951 119.756 118.700 0.175 0.000 2.444 30 N HA 0.066 4.771 4.740 -0.060 0.000 0.271 30 N C 0.703 176.303 175.510 0.150 0.000 1.069 30 N CA -0.076 53.098 53.050 0.206 0.000 0.965 30 N CB 0.940 39.576 38.487 0.248 0.000 1.092 30 N HN 0.157 nan 8.380 nan 0.000 0.476 31 R N 2.579 123.157 120.500 0.130 0.000 2.090 31 R HA 0.023 4.327 4.340 -0.060 0.000 0.228 31 R C 1.603 177.954 176.300 0.085 0.000 1.110 31 R CA 1.250 57.405 56.100 0.092 0.000 0.973 31 R CB 0.241 30.584 30.300 0.072 0.000 0.869 31 R HN 0.567 nan 8.270 nan 0.000 0.440 32 R N -0.902 119.651 120.500 0.089 0.000 2.153 32 R HA 0.076 4.380 4.340 -0.060 0.000 0.218 32 R C 0.686 177.036 176.300 0.083 0.000 1.072 32 R CA 0.661 56.805 56.100 0.073 0.000 0.990 32 R CB 0.288 30.625 30.300 0.061 0.000 0.889 32 R HN -0.114 nan 8.270 nan 0.000 0.452 33 S N 0.382 116.145 115.700 0.105 0.000 2.259 33 S HA 0.287 4.721 4.470 -0.060 0.000 0.181 33 S C -2.228 172.451 174.600 0.132 0.000 1.589 33 S CA -1.674 56.594 58.200 0.113 0.000 1.234 33 S CB 1.001 64.273 63.200 0.120 0.000 1.119 33 S HN -0.126 nan 8.310 nan 0.000 0.458 34 P HA -0.027 nan 4.420 nan 0.000 0.219 34 P C 1.121 178.507 177.300 0.144 0.000 1.146 34 P CA 0.895 64.070 63.100 0.126 0.000 0.808 34 P CB 0.168 31.926 31.700 0.098 0.000 0.779 35 A N -1.436 121.463 122.820 0.132 0.000 2.208 35 A HA 0.023 4.308 4.320 -0.060 0.000 0.209 35 A C 0.897 178.574 177.584 0.154 0.000 1.161 35 A CA 0.043 52.158 52.037 0.130 0.000 0.782 35 A CB -1.074 17.986 19.000 0.101 0.000 0.816 35 A HN 0.095 nan 8.150 nan 0.000 0.477 36 L N 0.644 121.976 121.223 0.181 0.000 2.562 36 L HA 0.389 4.693 4.340 -0.060 0.000 0.271 36 L C 1.419 178.424 176.870 0.224 0.000 1.167 36 L CA 1.550 56.505 54.840 0.191 0.000 0.917 36 L CB -0.134 42.054 42.059 0.215 0.000 1.187 36 L HN 0.632 nan 8.230 nan 0.000 0.482 37 G N 2.763 111.603 108.800 0.065 0.000 2.176 37 G HA2 -0.205 3.719 3.960 -0.060 0.000 0.253 37 G HA3 -0.205 3.719 3.960 -0.060 0.000 0.253 37 G C 0.496 175.368 174.900 -0.046 0.000 0.979 37 G CA 0.176 45.160 45.100 -0.194 0.000 0.641 37 G HN 1.076 nan 8.290 nan 0.000 0.530 38 A N 0.139 123.027 122.820 0.114 0.000 2.346 38 A HA 0.868 5.152 4.320 -0.060 0.000 0.252 38 A C 1.027 178.660 177.584 0.081 0.000 1.089 38 A CA 1.006 53.127 52.037 0.139 0.000 0.797 38 A CB 0.437 19.520 19.000 0.138 0.000 1.047 38 A HN 2.070 nan 8.150 nan 0.000 0.494 39 A N 0.662 123.537 122.820 0.092 0.000 2.313 39 A HA 0.499 4.783 4.320 -0.060 0.000 0.261 39 A C 0.732 178.348 177.584 0.053 0.000 1.090 39 A CA -0.024 52.057 52.037 0.074 0.000 0.807 39 A CB -0.176 18.880 19.000 0.094 0.000 1.055 39 A HN 1.221 nan 8.150 nan 0.000 0.492 40 N N -0.471 118.251 118.700 0.037 0.000 2.747 40 N HA -0.121 4.583 4.740 -0.060 0.000 0.249 40 N C -0.400 175.109 175.510 -0.001 0.000 1.107 40 N CA 1.141 54.195 53.050 0.007 0.000 0.707 40 N CB -0.692 37.797 38.487 0.004 0.000 1.054 40 N HN 0.674 nan 8.380 nan 0.000 0.555 41 R N -0.265 120.242 120.500 0.013 0.000 2.912 41 R HA 0.736 5.040 4.340 -0.060 0.000 0.262 41 R C 0.123 176.435 176.300 0.020 0.000 1.057 41 R CA -0.435 55.675 56.100 0.017 0.000 0.981 41 R CB 0.831 31.154 30.300 0.038 0.000 1.201 41 R HN 0.117 nan 8.270 nan 0.000 0.484 42 A N 1.308 124.147 122.820 0.032 0.000 2.445 42 A HA 0.292 4.576 4.320 -0.060 0.000 0.242 42 A C 0.254 177.872 177.584 0.056 0.000 1.075 42 A CA -0.269 51.796 52.037 0.046 0.000 0.777 42 A CB 0.021 19.058 19.000 0.062 0.000 1.013 42 A HN 0.541 nan 8.150 nan 0.000 0.493 43 L N 1.380 122.637 121.223 0.058 0.000 2.456 43 L HA 0.326 4.630 4.340 -0.060 0.000 0.272 43 L C 1.115 178.025 176.870 0.067 0.000 1.189 43 L CA -0.142 54.728 54.840 0.051 0.000 0.846 43 L CB 0.580 42.681 42.059 0.069 0.000 1.111 43 L HN 0.843 nan 8.230 nan 0.000 0.475 44 A N 4.715 127.563 122.820 0.047 0.000 2.386 44 A HA 0.420 4.704 4.320 -0.060 0.000 0.248 44 A C -0.067 177.563 177.584 0.078 0.000 1.082 44 A CA -0.334 51.766 52.037 0.106 0.000 0.789 44 A CB 0.285 19.369 19.000 0.139 0.000 1.025 44 A HN 0.637 nan 8.150 nan 0.000 0.490 45 R N 1.004 121.622 120.500 0.197 0.000 2.310 45 R HA 0.152 4.456 4.340 -0.060 0.000 0.324 45 R C -0.364 176.163 176.300 0.380 0.000 0.955 45 R CA -0.400 55.833 56.100 0.221 0.000 0.830 45 R CB 0.884 31.327 30.300 0.237 0.000 1.154 45 R HN 0.957 nan 8.270 nan 0.000 0.458 46 W N 2.198 123.603 121.300 0.176 0.000 2.576 46 W HA 0.181 4.804 4.660 -0.062 0.000 0.270 46 W C 0.445 177.020 176.519 0.092 0.000 1.255 46 W CA 0.272 57.707 57.345 0.150 0.000 1.314 46 W CB 0.059 29.572 29.460 0.088 0.000 1.101 46 W HN 0.263 nan 8.180 nan 0.000 0.595 47 L N -0.333 121.048 121.223 0.263 0.000 2.393 47 L HA 0.378 4.682 4.340 -0.060 0.000 0.260 47 L C -2.181 174.740 176.870 0.084 0.000 1.002 47 L CA -2.164 52.707 54.840 0.052 0.000 0.818 47 L CB 1.940 43.825 42.059 -0.291 0.000 1.369 47 L HN -0.516 nan 8.230 nan 0.000 0.412 48 P HA 0.095 nan 4.420 nan 0.000 0.266 48 P C -0.720 176.603 177.300 0.039 0.000 1.195 48 P CA -0.193 62.952 63.100 0.075 0.000 0.768 48 P CB 0.599 32.337 31.700 0.063 0.000 0.838 49 A N 2.795 125.642 122.820 0.045 0.000 2.445 49 A HA 0.127 4.412 4.320 -0.060 0.000 0.242 49 A C 0.098 177.620 177.584 -0.103 0.000 1.075 49 A CA 0.010 52.007 52.037 -0.066 0.000 0.777 49 A CB -0.123 18.820 19.000 -0.094 0.000 1.013 49 A HN 0.567 nan 8.150 nan 0.000 0.493 50 E N 0.938 121.021 120.200 -0.195 0.000 2.207 50 E HA 0.397 4.711 4.350 -0.060 0.000 0.250 50 E C -1.654 174.865 176.600 -0.136 0.000 0.890 50 E CA 0.087 56.474 56.400 -0.022 0.000 0.749 50 E CB 1.054 30.837 29.700 0.138 0.000 1.193 50 E HN 0.682 nan 8.360 nan 0.000 0.423 51 Y N 0.582 120.836 120.300 -0.078 0.000 2.567 51 Y HA 0.128 4.642 4.550 -0.060 0.000 0.333 51 Y C 1.662 177.124 175.900 -0.731 0.000 1.106 51 Y CA -0.656 57.234 58.100 -0.350 0.000 1.157 51 Y CB 1.448 39.748 38.460 -0.267 0.000 1.277 51 Y HN 0.485 nan 8.280 nan 0.000 0.490 52 E N 0.653 120.350 120.200 -0.839 0.000 2.110 52 E HA -0.228 4.086 4.350 -0.060 0.000 0.193 52 E C 0.394 176.777 176.600 -0.362 0.000 0.988 52 E CA 1.758 57.608 56.400 -0.917 0.000 0.804 52 E CB 0.055 29.414 29.700 -0.569 0.000 0.745 52 E HN 0.803 nan 8.360 nan 0.000 0.458 53 D N -1.994 118.247 120.400 -0.264 0.000 2.463 53 D HA 0.122 4.726 4.640 -0.060 0.000 0.224 53 D C 1.104 177.330 176.300 -0.122 0.000 1.174 53 D CA 0.526 54.422 54.000 -0.172 0.000 0.829 53 D CB 0.409 41.089 40.800 -0.201 0.000 0.993 53 D HN 0.299 nan 8.370 nan 0.000 0.497 54 G N 0.506 109.260 108.800 -0.077 0.000 2.284 54 G HA2 -0.368 3.556 3.960 -0.060 0.000 0.261 54 G HA3 -0.368 3.556 3.960 -0.060 0.000 0.261 54 G C 0.861 175.775 174.900 0.022 0.000 0.997 54 G CA 0.829 45.928 45.100 -0.002 0.000 0.621 54 G HN 0.449 nan 8.290 nan 0.000 0.534 55 L N -2.050 119.110 121.223 -0.104 0.000 2.600 55 L HA 0.685 4.989 4.340 -0.060 0.000 0.213 55 L C 2.384 178.895 176.870 -0.598 0.000 1.045 55 L CA 1.187 55.899 54.840 -0.214 0.000 0.863 55 L CB 0.082 41.994 42.059 -0.245 0.000 1.189 55 L HN 0.498 nan 8.230 nan 0.000 0.484 56 A N -1.572 120.749 122.820 -0.833 0.000 2.414 56 A HA 0.309 4.593 4.320 -0.060 0.000 0.165 56 A C -0.048 176.874 177.584 -1.104 0.000 1.718 56 A CA -0.181 51.085 52.037 -1.284 0.000 1.268 56 A CB 0.417 18.926 19.000 -0.819 0.000 1.547 56 A HN 0.023 nan 8.150 nan 0.000 0.462 57 L N 2.570 123.353 121.223 -0.734 0.000 2.331 57 L HA 0.405 4.709 4.340 -0.060 0.000 0.278 57 L C -2.370 174.271 176.870 -0.381 0.000 1.106 57 L CA -2.054 52.357 54.840 -0.715 0.000 0.824 57 L CB 0.306 41.922 42.059 -0.738 0.000 1.142 57 L HN 0.100 nan 8.230 nan 0.000 0.443 58 P HA 0.112 nan 4.420 nan 0.000 0.274 58 P C -0.462 176.816 177.300 -0.037 0.000 1.237 58 P CA -0.349 62.714 63.100 -0.063 0.000 0.793 58 P CB 0.398 32.028 31.700 -0.117 0.000 0.977 59 F N 0.626 120.665 119.950 0.147 0.000 2.538 59 F HA 0.327 4.818 4.527 -0.060 0.000 0.371 59 F C 1.917 177.857 175.800 0.233 0.000 1.087 59 F CA 1.956 60.054 58.000 0.164 0.000 1.250 59 F CB -0.081 39.003 39.000 0.140 0.000 1.110 59 F HN 0.683 nan 8.300 nan 0.000 0.570 60 G N 3.009 112.068 108.800 0.431 0.000 2.201 60 G HA2 -0.281 3.643 3.960 -0.060 0.000 0.212 60 G HA3 -0.281 3.643 3.960 -0.060 0.000 0.212 60 G C 0.938 176.059 174.900 0.367 0.000 0.994 60 G CA 0.106 45.423 45.100 0.361 0.000 0.644 60 G HN 0.767 nan 8.290 nan 0.000 0.508 61 W N 1.704 123.066 121.300 0.104 0.000 2.408 61 W HA 0.129 4.753 4.660 -0.060 0.000 0.311 61 W C 0.079 176.616 176.519 0.031 0.000 1.190 61 W CA 1.852 59.204 57.345 0.012 0.000 1.321 61 W CB -0.117 29.228 29.460 -0.192 0.000 1.143 61 W HN 0.180 nan 8.180 nan 0.000 0.501 62 T N 2.602 117.333 114.554 0.295 0.000 2.762 62 T HA 0.113 4.427 4.350 -0.060 0.000 0.303 62 T C 0.561 175.330 174.700 0.115 0.000 0.977 62 T CA -0.236 61.966 62.100 0.170 0.000 0.961 62 T CB 1.381 70.370 68.868 0.201 0.000 0.944 62 T HN -0.061 nan 8.240 nan 0.000 0.481 63 Q N 1.850 121.682 119.800 0.053 0.000 2.449 63 Q HA -0.148 4.156 4.340 -0.060 0.000 0.214 63 Q C 2.338 178.374 176.000 0.061 0.000 0.986 63 Q CA 1.125 56.958 55.803 0.050 0.000 0.893 63 Q CB -0.101 28.643 28.738 0.011 0.000 0.940 63 Q HN 0.648 nan 8.270 nan 0.000 0.477 64 R N -1.157 119.381 120.500 0.064 0.000 2.282 64 R HA 0.151 4.455 4.340 -0.060 0.000 0.195 64 R C -0.020 176.325 176.300 0.075 0.000 0.909 64 R CA -0.038 56.096 56.100 0.058 0.000 1.039 64 R CB 0.378 30.703 30.300 0.042 0.000 1.015 64 R HN -0.134 nan 8.270 nan 0.000 0.513 65 K N 2.676 123.139 120.400 0.105 0.000 2.218 65 K HA 0.125 4.409 4.320 -0.060 0.000 0.276 65 K C 0.064 176.767 176.600 0.173 0.000 1.022 65 K CA 0.155 56.521 56.287 0.132 0.000 0.946 65 K CB 1.766 34.354 32.500 0.147 0.000 1.000 65 K HN 0.261 nan 8.250 nan 0.000 0.468 66 T N -0.783 113.869 114.554 0.163 0.000 2.938 66 T HA 0.479 4.793 4.350 -0.060 0.000 0.285 66 T C -0.137 174.671 174.700 0.180 0.000 1.028 66 T CA -0.991 61.198 62.100 0.148 0.000 1.005 66 T CB 1.764 70.662 68.868 0.050 0.000 1.157 66 T HN 0.517 nan 8.240 nan 0.000 0.550 67 R N 0.876 121.399 120.500 0.038 0.000 2.371 67 R HA 0.305 4.609 4.340 -0.060 0.000 0.312 67 R C -0.386 175.876 176.300 -0.064 0.000 0.980 67 R CA -0.395 55.573 56.100 -0.220 0.000 0.867 67 R CB -0.077 29.868 30.300 -0.593 0.000 1.163 67 R HN 0.821 nan 8.270 nan 0.000 0.492 68 N N 3.120 121.795 118.700 -0.042 0.000 2.725 68 N HA -0.213 4.491 4.740 -0.060 0.000 0.249 68 N C 0.503 175.960 175.510 -0.089 0.000 1.103 68 N CA 1.564 54.610 53.050 -0.006 0.000 0.707 68 N CB -0.935 37.583 38.487 0.051 0.000 1.043 68 N HN 1.078 nan 8.380 nan 0.000 0.553 69 G N -2.069 106.630 108.800 -0.168 0.000 2.194 69 G HA2 -0.275 3.649 3.960 -0.060 0.000 0.236 69 G HA3 -0.275 3.649 3.960 -0.060 0.000 0.236 69 G C -0.116 174.396 174.900 -0.647 0.000 0.987 69 G CA 0.306 45.137 45.100 -0.448 0.000 0.635 69 G HN 0.370 nan 8.290 nan 0.000 0.520 70 F N 0.103 120.062 119.950 0.015 0.000 2.588 70 F HA 0.754 5.245 4.527 -0.060 0.000 0.314 70 F C 0.744 176.558 175.800 0.024 0.000 1.069 70 F CA -1.249 56.762 58.000 0.019 0.000 0.931 70 F CB 1.229 40.242 39.000 0.020 0.000 1.260 70 F HN -0.072 nan 8.300 nan 0.000 0.465 71 R N 0.846 121.485 120.500 0.232 0.000 2.590 71 R HA 0.451 4.755 4.340 -0.060 0.000 0.274 71 R C -0.812 175.558 176.300 0.117 0.000 1.061 71 R CA -0.526 55.661 56.100 0.145 0.000 1.081 71 R CB 0.768 31.128 30.300 0.101 0.000 0.984 71 R HN 0.533 nan 8.270 nan 0.000 0.448 72 V N 1.460 121.434 119.914 0.099 0.000 2.546 72 V HA 0.409 4.493 4.120 -0.060 0.000 0.284 72 V C -1.762 174.313 176.094 -0.031 0.000 1.050 72 V CA -2.029 60.300 62.300 0.048 0.000 0.981 72 V CB 0.795 32.687 31.823 0.114 0.000 0.990 72 V HN 0.705 nan 8.190 nan 0.000 0.474 73 P HA 0.250 nan 4.420 nan 0.000 0.272 73 P C -0.172 177.047 177.300 -0.135 0.000 1.223 73 P CA -0.460 62.514 63.100 -0.209 0.000 0.784 73 P CB 0.865 32.303 31.700 -0.437 0.000 0.923 74 L N 1.398 122.565 121.223 -0.094 0.000 2.485 74 L HA 0.020 4.324 4.340 -0.060 0.000 0.275 74 L C 2.001 178.828 176.870 -0.071 0.000 1.207 74 L CA -0.214 54.582 54.840 -0.072 0.000 0.855 74 L CB 0.281 42.308 42.059 -0.055 0.000 1.114 74 L HN 0.495 nan 8.230 nan 0.000 0.485 75 A N 3.336 126.110 122.820 -0.077 0.000 1.902 75 A HA -0.215 4.069 4.320 -0.060 0.000 0.217 75 A C 2.257 179.839 177.584 -0.003 0.000 1.181 75 A CA 1.752 53.763 52.037 -0.043 0.000 0.623 75 A CB -0.374 18.564 19.000 -0.104 0.000 0.818 75 A HN 0.858 nan 8.150 nan 0.000 0.443 76 R N 0.145 120.639 120.500 -0.010 0.000 2.148 76 R HA -0.064 4.240 4.340 -0.060 0.000 0.227 76 R C 1.902 178.227 176.300 0.042 0.000 1.103 76 R CA 1.765 57.891 56.100 0.043 0.000 0.983 76 R CB -0.451 29.908 30.300 0.098 0.000 0.874 76 R HN 0.700 nan 8.270 nan 0.000 0.451 77 E N -0.684 119.523 120.200 0.012 0.000 2.028 77 E HA -0.145 4.169 4.350 -0.060 0.000 0.191 77 E C 1.777 178.383 176.600 0.010 0.000 0.988 77 E CA 1.649 58.049 56.400 -0.000 0.000 0.799 77 E CB 0.029 29.710 29.700 -0.032 0.000 0.755 77 E HN 0.161 nan 8.360 nan 0.000 0.447 78 V N 0.739 120.657 119.914 0.006 0.000 2.332 78 V HA -0.274 3.810 4.120 -0.060 0.000 0.248 78 V C 2.447 178.604 176.094 0.104 0.000 1.055 78 V CA 1.919 64.249 62.300 0.050 0.000 1.038 78 V CB -0.516 31.359 31.823 0.088 0.000 0.651 78 V HN 0.275 nan 8.190 nan 0.000 0.450 79 S N 0.506 116.274 115.700 0.113 0.000 2.353 79 S HA -0.247 4.187 4.470 -0.060 0.000 0.222 79 S C 1.932 176.595 174.600 0.104 0.000 1.035 79 S CA 2.115 60.399 58.200 0.139 0.000 1.025 79 S CB -0.450 62.824 63.200 0.122 0.000 0.902 79 S HN 0.666 nan 8.310 nan 0.000 0.440 80 N N 1.236 119.976 118.700 0.067 0.000 2.120 80 N HA -0.020 4.684 4.740 -0.060 0.000 0.188 80 N C 1.651 177.190 175.510 0.049 0.000 1.024 80 N CA 1.168 54.245 53.050 0.045 0.000 0.852 80 N CB -0.263 38.235 38.487 0.019 0.000 1.003 80 N HN 0.539 nan 8.380 nan 0.000 0.424 81 K N -0.404 120.024 120.400 0.047 0.000 2.314 81 K HA 0.205 4.489 4.320 -0.060 0.000 0.198 81 K C 1.364 177.999 176.600 0.058 0.000 1.045 81 K CA 0.445 56.758 56.287 0.042 0.000 0.988 81 K CB 0.654 33.169 32.500 0.026 0.000 0.783 81 K HN 0.185 nan 8.250 nan 0.000 0.484 82 I N -0.842 119.775 120.570 0.078 0.000 3.873 82 I HA -0.100 4.034 4.170 -0.060 0.000 0.284 82 I C 1.674 177.854 176.117 0.105 0.000 1.186 82 I CA 0.231 61.580 61.300 0.082 0.000 1.362 82 I CB 0.667 38.717 38.000 0.083 0.000 1.432 82 I HN -0.241 nan 8.210 nan 0.000 0.454 83 V N 1.003 121.001 119.914 0.141 0.000 2.788 83 V HA 0.129 4.213 4.120 -0.060 0.000 0.251 83 V C 1.328 177.563 176.094 0.234 0.000 1.068 83 V CA 0.859 63.272 62.300 0.188 0.000 1.090 83 V CB -0.920 31.055 31.823 0.254 0.000 0.710 83 V HN 0.382 nan 8.190 nan 0.000 0.467 84 G N -0.495 108.415 108.800 0.185 0.000 2.504 84 G HA2 0.522 4.446 3.960 -0.060 0.000 0.288 84 G HA3 0.522 4.446 3.960 -0.060 0.000 0.288 84 G C -0.944 174.107 174.900 0.252 0.000 1.182 84 G CA -0.054 45.142 45.100 0.161 0.000 0.894 84 G HN 0.499 nan 8.290 nan 0.000 0.521 85 Y N -2.176 118.156 120.300 0.054 0.000 2.741 85 Y HA 0.528 5.042 4.550 -0.060 0.000 0.339 85 Y C -0.379 175.547 175.900 0.043 0.000 1.226 85 Y CA -1.204 56.923 58.100 0.045 0.000 1.072 85 Y CB 0.861 39.349 38.460 0.047 0.000 1.331 85 Y HN 0.282 nan 8.280 nan 0.000 0.453 86 L N -0.032 121.249 121.223 0.096 0.000 2.577 86 L HA 0.254 4.558 4.340 -0.060 0.000 0.225 86 L C -0.218 176.704 176.870 0.086 0.000 1.053 86 L CA 0.274 55.114 54.840 -0.000 0.000 0.866 86 L CB 0.429 42.506 42.059 0.030 0.000 1.132 86 L HN 0.647 nan 8.230 nan 0.000 0.486 87 D N 0.958 121.504 120.400 0.243 0.000 2.380 87 D HA 0.054 4.658 4.640 -0.060 0.000 0.230 87 D C 0.850 177.324 176.300 0.291 0.000 1.154 87 D CA 0.007 54.130 54.000 0.206 0.000 0.859 87 D CB 0.962 41.848 40.800 0.143 0.000 1.045 87 D HN -0.018 nan 8.370 nan 0.000 0.495 88 E N 2.260 122.601 120.200 0.234 0.000 2.516 88 E HA -0.086 4.228 4.350 -0.060 0.000 0.199 88 E C 0.297 176.988 176.600 0.150 0.000 1.069 88 E CA 0.208 56.755 56.400 0.244 0.000 0.876 88 E CB 0.060 29.864 29.700 0.173 0.000 0.843 88 E HN 0.646 nan 8.360 nan 0.000 0.530 89 E N 0.157 120.426 120.200 0.115 0.000 2.316 89 E HA 0.215 4.529 4.350 -0.060 0.000 0.275 89 E C 0.582 177.217 176.600 0.059 0.000 1.029 89 E CA 0.488 56.934 56.400 0.077 0.000 0.871 89 E CB 0.413 30.151 29.700 0.064 0.000 1.022 89 E HN 0.175 nan 8.360 nan 0.000 0.418 90 G N 2.947 111.776 108.800 0.048 0.000 2.159 90 G HA2 -0.271 3.653 3.960 -0.060 0.000 0.256 90 G HA3 -0.271 3.653 3.960 -0.060 0.000 0.256 90 G C 0.619 175.533 174.900 0.023 0.000 0.977 90 G CA 0.226 45.345 45.100 0.031 0.000 0.652 90 G HN 0.527 nan 8.290 nan 0.000 0.531 91 V N 0.821 120.758 119.914 0.037 0.000 3.506 91 V HA 0.369 4.453 4.120 -0.060 0.000 0.263 91 V C 1.550 177.676 176.094 0.053 0.000 1.203 91 V CA 0.611 62.926 62.300 0.025 0.000 1.133 91 V CB -0.068 31.782 31.823 0.045 0.000 0.802 91 V HN 0.412 nan 8.190 nan 0.000 0.459 92 L N 0.812 122.073 121.223 0.064 0.000 2.439 92 L HA 0.267 4.571 4.340 -0.060 0.000 0.269 92 L C 0.281 177.191 176.870 0.065 0.000 1.179 92 L CA -0.098 54.788 54.840 0.077 0.000 0.828 92 L CB 0.182 42.288 42.059 0.079 0.000 1.106 92 L HN 0.073 nan 8.230 nan 0.000 0.467 93 D N 2.243 122.691 120.400 0.080 0.000 2.338 93 D HA -0.008 4.596 4.640 -0.060 0.000 0.255 93 D C 0.770 177.097 176.300 0.045 0.000 1.237 93 D CA -0.119 53.918 54.000 0.062 0.000 0.883 93 D CB 1.212 42.064 40.800 0.086 0.000 1.087 93 D HN 0.408 nan 8.370 nan 0.000 0.485 94 Q N 2.548 122.364 119.800 0.027 0.000 2.437 94 Q HA -0.121 4.183 4.340 -0.060 0.000 0.210 94 Q C 0.535 176.542 176.000 0.013 0.000 0.972 94 Q CA 0.778 56.595 55.803 0.024 0.000 0.903 94 Q CB 0.045 28.793 28.738 0.016 0.000 0.967 94 Q HN 0.398 nan 8.270 nan 0.000 0.486 95 N N 0.182 118.875 118.700 -0.011 0.000 2.451 95 N HA 0.068 4.772 4.740 -0.060 0.000 0.271 95 N C -1.227 174.237 175.510 -0.077 0.000 1.410 95 N CA -0.046 52.983 53.050 -0.035 0.000 0.884 95 N CB 0.567 39.022 38.487 -0.053 0.000 1.332 95 N HN -0.151 nan 8.380 nan 0.000 0.498 96 R N 0.256 120.730 120.500 -0.044 0.000 2.533 96 R HA 0.331 4.635 4.340 -0.060 0.000 0.288 96 R C -0.404 175.959 176.300 0.103 0.000 1.039 96 R CA -0.487 55.580 56.100 -0.055 0.000 0.909 96 R CB 1.206 31.375 30.300 -0.219 0.000 1.195 96 R HN 0.273 nan 8.270 nan 0.000 0.438 97 S N 1.768 117.560 115.700 0.152 0.000 2.624 97 S HA 0.226 4.660 4.470 -0.060 0.000 0.263 97 S C 1.441 176.169 174.600 0.214 0.000 1.287 97 S CA -0.791 57.503 58.200 0.158 0.000 0.990 97 S CB 0.804 64.067 63.200 0.106 0.000 0.950 97 S HN 0.649 nan 8.310 nan 0.000 0.561 98 L N 0.123 121.442 121.223 0.160 0.000 2.191 98 L HA -0.067 4.237 4.340 -0.060 0.000 0.212 98 L C 2.281 179.237 176.870 0.144 0.000 1.103 98 L CA 1.110 56.042 54.840 0.152 0.000 0.769 98 L CB -0.566 41.557 42.059 0.107 0.000 0.908 98 L HN 0.799 nan 8.230 nan 0.000 0.438 99 L N -0.699 120.578 121.223 0.090 0.000 2.187 99 L HA -0.260 4.044 4.340 -0.060 0.000 0.213 99 L C 2.183 179.173 176.870 0.200 0.000 1.100 99 L CA 1.626 56.458 54.840 -0.012 0.000 0.765 99 L CB -0.695 41.185 42.059 -0.298 0.000 0.904 99 L HN 0.205 nan 8.230 nan 0.000 0.437 100 F N -0.459 119.639 119.950 0.247 0.000 2.102 100 F HA -0.265 4.224 4.527 -0.063 0.000 0.298 100 F C 2.404 178.451 175.800 0.412 0.000 1.105 100 F CA 2.202 60.502 58.000 0.501 0.000 1.239 100 F CB -0.397 38.835 39.000 0.388 0.000 0.991 100 F HN 0.212 nan 8.300 nan 0.000 0.474 101 M N 0.256 119.944 119.600 0.148 0.000 2.086 101 M HA -0.222 4.222 4.480 -0.060 0.000 0.261 101 M C 2.209 178.467 176.300 -0.071 0.000 1.067 101 M CA 1.923 57.206 55.300 -0.030 0.000 1.116 101 M CB -0.942 31.698 32.600 0.067 0.000 1.348 101 M HN 0.320 nan 8.290 nan 0.000 0.407 102 Q N -0.037 119.764 119.800 0.001 0.000 2.135 102 Q HA -0.215 4.089 4.340 -0.060 0.000 0.204 102 Q C 1.840 177.793 176.000 -0.079 0.000 0.981 102 Q CA 2.144 57.920 55.803 -0.045 0.000 0.856 102 Q CB -0.867 27.870 28.738 -0.001 0.000 0.902 102 Q HN 0.723 nan 8.270 nan 0.000 0.425 103 W N -0.197 120.982 121.300 -0.201 0.000 2.388 103 W HA -0.070 4.554 4.660 -0.061 0.000 0.294 103 W C 1.642 177.874 176.519 -0.478 0.000 1.212 103 W CA 1.343 58.520 57.345 -0.280 0.000 1.271 103 W CB -0.359 29.034 29.460 -0.112 0.000 1.126 103 W HN 0.320 nan 8.180 nan 0.000 0.535 104 G N 0.384 108.910 108.800 -0.457 0.000 2.446 104 G HA2 -0.372 3.552 3.960 -0.060 0.000 0.217 104 G HA3 -0.372 3.552 3.960 -0.060 0.000 0.217 104 G C 1.403 175.900 174.900 -0.672 0.000 1.168 104 G CA 1.121 45.914 45.100 -0.512 0.000 0.771 104 G HN 0.372 nan 8.290 nan 0.000 0.551 105 Q N -0.349 119.091 119.800 -0.600 0.000 2.124 105 Q HA -0.032 4.273 4.340 -0.060 0.000 0.202 105 Q C 2.591 178.106 176.000 -0.809 0.000 0.977 105 Q CA 0.887 56.261 55.803 -0.715 0.000 0.850 105 Q CB -0.166 28.234 28.738 -0.563 0.000 0.901 105 Q HN 0.588 nan 8.270 nan 0.000 0.429 106 I N -0.426 119.731 120.570 -0.688 0.000 2.202 106 I HA -0.268 3.866 4.170 -0.060 0.000 0.242 106 I C 2.167 177.956 176.117 -0.547 0.000 1.091 106 I CA 0.790 61.690 61.300 -0.666 0.000 1.368 106 I CB -0.168 37.324 38.000 -0.846 0.000 1.058 106 I HN 0.085 nan 8.210 nan 0.000 0.410 107 V N 0.713 120.271 119.914 -0.593 0.000 2.295 107 V HA -0.338 3.746 4.120 -0.060 0.000 0.246 107 V C 2.342 178.504 176.094 0.115 0.000 1.049 107 V CA 2.230 64.432 62.300 -0.164 0.000 1.024 107 V CB -0.723 31.121 31.823 0.035 0.000 0.648 107 V HN 0.548 nan 8.190 nan 0.000 0.447 108 D N -0.313 120.035 120.400 -0.088 0.000 2.106 108 D HA -0.253 4.351 4.640 -0.060 0.000 0.191 108 D C 1.950 178.322 176.300 0.120 0.000 0.997 108 D CA 2.010 55.965 54.000 -0.075 0.000 0.834 108 D CB -0.226 40.139 40.800 -0.724 0.000 0.956 108 D HN 0.687 nan 8.370 nan 0.000 0.448 109 H N -0.508 118.479 119.070 -0.138 0.000 2.491 109 H HA -0.080 4.440 4.556 -0.060 0.000 0.290 109 H C 1.684 176.992 175.328 -0.033 0.000 1.050 109 H CA 0.610 56.595 56.048 -0.105 0.000 1.309 109 H CB 0.321 29.994 29.762 -0.148 0.000 1.392 109 H HN 0.214 nan 8.280 nan 0.000 0.554 110 D N 0.724 121.193 120.400 0.115 0.000 2.234 110 D HA -0.072 4.532 4.640 -0.060 0.000 0.205 110 D C 1.900 178.297 176.300 0.161 0.000 0.962 110 D CA 0.566 54.638 54.000 0.120 0.000 0.855 110 D CB 0.376 41.240 40.800 0.107 0.000 0.951 110 D HN 0.381 nan 8.370 nan 0.000 0.500 111 L N 0.017 121.357 121.223 0.196 0.000 2.357 111 L HA 0.157 4.461 4.340 -0.060 0.000 0.211 111 L C 0.316 177.284 176.870 0.163 0.000 1.075 111 L CA 0.364 55.312 54.840 0.180 0.000 0.830 111 L CB 0.143 42.339 42.059 0.229 0.000 0.996 111 L HN -0.025 nan 8.230 nan 0.000 0.467 112 D N -1.293 119.226 120.400 0.198 0.000 2.837 112 D HA 0.337 4.941 4.640 -0.060 0.000 0.220 112 D C -1.523 174.923 176.300 0.243 0.000 1.236 112 D CA -0.351 53.763 54.000 0.191 0.000 0.838 112 D CB 3.010 43.924 40.800 0.189 0.000 1.647 112 D HN -0.232 nan 8.370 nan 0.000 0.486 113 F N 1.088 121.050 119.950 0.020 0.000 2.689 113 F HA 0.552 5.044 4.527 -0.059 0.000 0.332 113 F C -1.750 174.061 175.800 0.019 0.000 1.209 113 F CA -1.039 56.957 58.000 -0.006 0.000 1.028 113 F CB 1.813 40.807 39.000 -0.010 0.000 1.291 113 F HN 0.596 nan 8.300 nan 0.000 0.500 114 A N 8.307 131.095 122.820 -0.054 0.000 2.511 114 A HA 0.681 4.965 4.320 -0.060 0.000 0.340 114 A C -2.719 174.621 177.584 -0.407 0.000 1.396 114 A CA -1.407 50.524 52.037 -0.177 0.000 0.887 114 A CB -0.178 18.891 19.000 0.115 0.000 1.145 114 A HN 0.405 nan 8.150 nan 0.000 0.497 115 P HA 0.174 nan 4.420 nan 0.000 0.275 115 P C -0.157 176.980 177.300 -0.273 0.000 1.228 115 P CA -0.041 62.651 63.100 -0.680 0.000 0.786 115 P CB 0.921 32.165 31.700 -0.759 0.000 0.927 116 E N 0.265 120.362 120.200 -0.172 0.000 2.409 116 E HA 0.117 4.431 4.350 -0.060 0.000 0.257 116 E C 0.206 176.742 176.600 -0.106 0.000 1.150 116 E CA -0.017 56.327 56.400 -0.093 0.000 0.942 116 E CB 0.226 29.877 29.700 -0.082 0.000 0.979 116 E HN 0.476 nan 8.360 nan 0.000 0.447 117 T N -0.837 113.696 114.554 -0.034 0.000 2.884 117 T HA 0.055 4.369 4.350 -0.060 0.000 0.298 117 T C 0.706 175.321 174.700 -0.142 0.000 0.998 117 T CA -0.590 61.479 62.100 -0.051 0.000 1.124 117 T CB 1.690 70.600 68.868 0.069 0.000 0.931 117 T HN 0.607 nan 8.240 nan 0.000 0.531 118 E N 1.936 122.038 120.200 -0.162 0.000 2.045 118 E HA 0.066 4.380 4.350 -0.060 0.000 0.195 118 E C -0.227 176.274 176.600 -0.165 0.000 0.953 118 E CA -0.226 56.052 56.400 -0.202 0.000 0.859 118 E CB -0.126 29.460 29.700 -0.191 0.000 0.854 118 E HN 0.566 nan 8.360 nan 0.000 0.471 119 L N 1.043 122.194 121.223 -0.121 0.000 3.582 119 L HA -0.197 4.107 4.340 -0.060 0.000 0.558 119 L C 0.051 176.874 176.870 -0.079 0.000 1.020 119 L CA 1.341 56.131 54.840 -0.083 0.000 1.015 119 L CB -1.729 40.305 42.059 -0.042 0.000 0.992 119 L HN 0.531 nan 8.230 nan 0.000 0.677 120 G N 1.190 109.937 108.800 -0.088 0.000 2.551 120 G HA2 0.282 4.206 3.960 -0.060 0.000 0.604 120 G HA3 0.282 4.206 3.960 -0.060 0.000 0.604 120 G C -0.229 174.607 174.900 -0.108 0.000 1.116 120 G CA -0.393 44.660 45.100 -0.078 0.000 1.285 120 G HN 1.162 nan 8.290 nan 0.000 0.586 121 S N 1.562 117.199 115.700 -0.106 0.000 2.498 121 S HA 0.749 5.183 4.470 -0.060 0.000 0.324 121 S C 0.519 175.061 174.600 -0.098 0.000 1.071 121 S CA -0.215 57.914 58.200 -0.118 0.000 1.113 121 S CB 1.612 64.738 63.200 -0.123 0.000 0.976 121 S HN 1.321 nan 8.310 nan 0.000 0.462 122 N N 0.525 119.160 118.700 -0.109 0.000 3.087 122 N HA -0.144 4.560 4.740 -0.060 0.000 0.246 122 N C -0.922 174.519 175.510 -0.115 0.000 1.135 122 N CA 0.531 53.513 53.050 -0.113 0.000 0.733 122 N CB -0.620 37.819 38.487 -0.079 0.000 1.096 122 N HN 0.911 nan 8.380 nan 0.000 0.552 123 E N -0.787 119.342 120.200 -0.119 0.000 2.248 123 E HA 0.383 4.697 4.350 -0.060 0.000 0.267 123 E C 0.221 176.772 176.600 -0.082 0.000 0.877 123 E CA -0.461 55.904 56.400 -0.059 0.000 0.759 123 E CB 0.710 30.406 29.700 -0.007 0.000 1.182 123 E HN 0.213 nan 8.360 nan 0.000 0.418 124 H N 1.730 120.815 119.070 0.026 0.000 2.563 124 H HA 0.073 4.593 4.556 -0.060 0.000 0.272 124 H C 1.519 176.897 175.328 0.083 0.000 1.005 124 H CA 0.902 56.983 56.048 0.054 0.000 1.171 124 H CB 0.321 30.114 29.762 0.052 0.000 1.351 124 H HN 0.383 nan 8.280 nan 0.000 0.602 125 S N 0.732 116.529 115.700 0.161 0.000 2.355 125 S HA -0.153 4.281 4.470 -0.060 0.000 0.222 125 S C 1.816 176.544 174.600 0.214 0.000 1.031 125 S CA 1.216 59.518 58.200 0.169 0.000 0.993 125 S CB 0.096 63.367 63.200 0.118 0.000 0.859 125 S HN 0.453 nan 8.310 nan 0.000 0.453 126 K N 0.043 120.520 120.400 0.129 0.000 2.283 126 K HA 0.001 4.285 4.320 -0.060 0.000 0.202 126 K C 2.104 178.824 176.600 0.199 0.000 1.048 126 K CA 1.444 57.827 56.287 0.159 0.000 0.948 126 K CB -0.302 32.174 32.500 -0.040 0.000 0.742 126 K HN 0.271 nan 8.250 nan 0.000 0.458 127 T N 1.098 115.747 114.554 0.159 0.000 2.814 127 T HA -0.137 4.177 4.350 -0.060 0.000 0.254 127 T C 1.880 176.732 174.700 0.253 0.000 1.037 127 T CA 0.963 63.167 62.100 0.173 0.000 1.143 127 T CB -0.056 68.918 68.868 0.177 0.000 0.866 127 T HN 0.247 nan 8.240 nan 0.000 0.431 128 Q N -0.307 119.670 119.800 0.296 0.000 2.297 128 Q HA -0.125 4.179 4.340 -0.060 0.000 0.208 128 Q C 2.303 178.458 176.000 0.259 0.000 0.981 128 Q CA 1.281 57.282 55.803 0.330 0.000 0.876 128 Q CB -0.382 28.479 28.738 0.204 0.000 0.921 128 Q HN 0.532 nan 8.270 nan 0.000 0.446 129 c N -0.561 118.174 118.600 0.225 0.000 2.538 129 c HA 0.045 4.579 4.570 -0.060 0.000 0.281 129 c C 2.453 176.585 174.090 0.070 0.000 1.320 129 c CA 0.881 57.291 56.329 0.134 0.000 1.714 129 c CB -0.448 42.147 42.510 0.142 0.000 2.095 129 c HN 0.737 nan 8.230 nan 0.000 0.497 130 E N 0.243 120.524 120.200 0.136 0.000 2.076 130 E HA -0.161 4.153 4.350 -0.060 0.000 0.190 130 E C 1.929 178.509 176.600 -0.032 0.000 0.979 130 E CA 1.209 57.652 56.400 0.071 0.000 0.807 130 E CB -0.075 29.746 29.700 0.203 0.000 0.761 130 E HN 0.611 nan 8.360 nan 0.000 0.454 131 E N -0.780 119.378 120.200 -0.069 0.000 2.046 131 E HA -0.134 4.180 4.350 -0.060 0.000 0.190 131 E C 1.162 177.465 176.600 -0.494 0.000 0.982 131 E CA 1.415 57.610 56.400 -0.342 0.000 0.800 131 E CB 0.053 29.433 29.700 -0.534 0.000 0.756 131 E HN 0.402 nan 8.360 nan 0.000 0.449 132 Y N -2.399 117.905 120.300 0.007 0.000 2.442 132 Y HA 0.205 4.719 4.550 -0.060 0.000 0.250 132 Y C 0.649 176.524 175.900 -0.042 0.000 1.113 132 Y CA -0.183 57.910 58.100 -0.012 0.000 1.273 132 Y CB 0.445 38.904 38.460 -0.001 0.000 1.138 132 Y HN -0.046 nan 8.280 nan 0.000 0.522 133 c N 1.497 120.125 118.600 0.047 0.000 4.432 133 c HA -0.232 4.302 4.570 -0.060 0.000 0.294 133 c C 0.431 174.504 174.090 -0.029 0.000 1.398 133 c CA -0.826 55.479 56.329 -0.040 0.000 1.988 133 c CB -3.159 39.289 42.510 -0.104 0.000 1.251 133 c HN 0.321 nan 8.230 nan 0.000 0.791 134 I N 1.148 121.733 120.570 0.026 0.000 2.337 134 I HA 0.218 4.352 4.170 -0.060 0.000 0.291 134 I C 0.650 176.742 176.117 -0.042 0.000 1.046 134 I CA 0.570 61.865 61.300 -0.009 0.000 1.324 134 I CB 0.578 38.588 38.000 0.016 0.000 1.409 134 I HN 0.398 nan 8.210 nan 0.000 0.494 135 Q N 5.221 124.945 119.800 -0.126 0.000 2.352 135 Q HA 0.554 4.858 4.340 -0.060 0.000 0.260 135 Q C -0.194 175.705 176.000 -0.167 0.000 0.976 135 Q CA -0.119 55.549 55.803 -0.225 0.000 0.881 135 Q CB 1.108 29.563 28.738 -0.472 0.000 1.235 135 Q HN 0.904 nan 8.270 nan 0.000 0.419 136 G N 2.716 111.496 108.800 -0.033 0.000 2.386 136 G HA2 0.154 4.078 3.960 -0.060 0.000 0.302 136 G HA3 0.154 4.078 3.960 -0.060 0.000 0.302 136 G C -1.268 173.845 174.900 0.354 0.000 1.629 136 G CA -0.272 44.935 45.100 0.179 0.000 0.917 136 G HN 0.806 nan 8.290 nan 0.000 0.676 137 D N 0.225 120.854 120.400 0.382 0.000 3.251 137 D HA -0.257 4.347 4.640 -0.060 0.000 0.188 137 D C 1.041 177.538 176.300 0.329 0.000 1.339 137 D CA 1.330 55.489 54.000 0.264 0.000 1.010 137 D CB -0.236 40.673 40.800 0.183 0.000 0.577 137 D HN 0.522 nan 8.370 nan 0.000 0.623 138 N N 0.101 118.966 118.700 0.274 0.000 2.626 138 N HA -0.029 4.675 4.740 -0.060 0.000 0.193 138 N C 0.441 176.212 175.510 0.436 0.000 1.213 138 N CA 0.277 53.527 53.050 0.332 0.000 0.914 138 N CB -0.400 38.265 38.487 0.297 0.000 0.994 138 N HN 0.294 nan 8.380 nan 0.000 0.447 139 c N 1.423 120.252 118.600 0.381 0.000 2.265 139 c HA 0.416 4.950 4.570 -0.060 0.000 0.332 139 c C -0.375 173.904 174.090 0.315 0.000 1.248 139 c CA -0.785 55.676 56.329 0.220 0.000 1.727 139 c CB -1.549 41.042 42.510 0.134 0.000 2.348 139 c HN 0.271 nan 8.230 nan 0.000 0.519 140 F N 9.403 129.437 119.950 0.141 0.000 2.660 140 F HA 0.493 4.984 4.527 -0.060 0.000 0.352 140 F C -2.556 173.236 175.800 -0.013 0.000 1.257 140 F CA -3.186 54.901 58.000 0.145 0.000 1.200 140 F CB 0.483 39.727 39.000 0.406 0.000 1.473 140 F HN 0.430 nan 8.300 nan 0.000 0.561 141 P HA 0.161 nan 4.420 nan 0.000 0.269 141 P C -0.191 176.852 177.300 -0.428 0.000 1.209 141 P CA 0.230 63.171 63.100 -0.265 0.000 0.776 141 P CB 1.005 32.573 31.700 -0.221 0.000 0.876 142 I N 3.377 123.705 120.570 -0.402 0.000 2.287 142 I HA 0.137 4.271 4.170 -0.060 0.000 0.290 142 I C 0.578 176.448 176.117 -0.411 0.000 1.069 142 I CA -0.355 60.702 61.300 -0.405 0.000 1.237 142 I CB 0.172 37.989 38.000 -0.305 0.000 1.418 142 I HN 0.117 nan 8.210 nan 0.000 0.481 143 M N 6.050 125.450 119.600 -0.332 0.000 2.243 143 M HA 0.277 4.721 4.480 -0.060 0.000 0.341 143 M C -0.214 175.972 176.300 -0.191 0.000 1.130 143 M CA 0.204 55.319 55.300 -0.307 0.000 1.162 143 M CB -0.097 32.395 32.600 -0.180 0.000 1.497 143 M HN 0.248 nan 8.290 nan 0.000 0.456 144 F N 2.636 122.532 119.950 -0.091 0.000 2.396 144 F HA 0.297 4.788 4.527 -0.060 0.000 0.343 144 F C -1.403 174.359 175.800 -0.063 0.000 1.104 144 F CA -1.892 56.062 58.000 -0.078 0.000 1.161 144 F CB 0.574 39.529 39.000 -0.075 0.000 1.146 144 F HN 0.340 nan 8.300 nan 0.000 0.522 145 P HA -0.022 nan 4.420 nan 0.000 0.271 145 P C -1.098 176.231 177.300 0.049 0.000 1.238 145 P CA -0.386 62.751 63.100 0.061 0.000 0.794 145 P CB 0.459 32.176 31.700 0.029 0.000 0.959 146 K N 0.800 121.213 120.400 0.022 0.000 2.258 146 K HA 0.122 4.406 4.320 -0.060 0.000 0.264 146 K C 0.071 176.668 176.600 -0.004 0.000 1.007 146 K CA 0.021 56.315 56.287 0.012 0.000 0.941 146 K CB -0.218 32.286 32.500 0.005 0.000 0.966 146 K HN 0.461 nan 8.250 nan 0.000 0.480 147 N N -0.870 117.819 118.700 -0.017 0.000 2.965 147 N HA -0.199 4.505 4.740 -0.060 0.000 0.232 147 N C -1.228 174.248 175.510 -0.056 0.000 0.913 147 N CA 1.033 54.065 53.050 -0.031 0.000 0.981 147 N CB -0.729 37.745 38.487 -0.022 0.000 1.077 147 N HN 0.816 nan 8.380 nan 0.000 0.589 148 D N 0.917 121.270 120.400 -0.078 0.000 2.317 148 D HA 0.096 4.700 4.640 -0.060 0.000 0.252 148 D C -1.199 174.977 176.300 -0.205 0.000 1.174 148 D CA -1.838 52.073 54.000 -0.148 0.000 0.866 148 D CB 1.132 41.813 40.800 -0.199 0.000 1.127 148 D HN 0.083 nan 8.370 nan 0.000 0.467 149 P HA -0.123 nan 4.420 nan 0.000 0.222 149 P C 0.904 178.049 177.300 -0.258 0.000 1.147 149 P CA 0.754 63.749 63.100 -0.175 0.000 0.790 149 P CB 0.485 32.106 31.700 -0.130 0.000 0.780 150 K N -0.449 119.686 120.400 -0.443 0.000 2.283 150 K HA -0.017 4.267 4.320 -0.060 0.000 0.202 150 K C 2.197 178.471 176.600 -0.544 0.000 1.048 150 K CA 0.517 56.438 56.287 -0.610 0.000 0.948 150 K CB -0.456 31.403 32.500 -1.069 0.000 0.742 150 K HN 0.176 nan 8.250 nan 0.000 0.458 151 L N 0.905 121.858 121.223 -0.450 0.000 2.083 151 L HA -0.221 4.084 4.340 -0.060 0.000 0.209 151 L C 1.982 178.812 176.870 -0.067 0.000 1.083 151 L CA 1.472 56.233 54.840 -0.131 0.000 0.752 151 L CB -0.114 41.910 42.059 -0.059 0.000 0.899 151 L HN 0.146 nan 8.230 nan 0.000 0.433 152 K N -1.610 118.732 120.400 -0.096 0.000 2.217 152 K HA -0.066 4.218 4.320 -0.060 0.000 0.202 152 K C 1.774 178.341 176.600 -0.054 0.000 1.051 152 K CA 1.335 57.586 56.287 -0.060 0.000 0.952 152 K CB 0.033 32.496 32.500 -0.061 0.000 0.736 152 K HN 0.191 nan 8.250 nan 0.000 0.453 153 T N -0.099 114.407 114.554 -0.082 0.000 3.000 153 T HA 0.059 4.373 4.350 -0.060 0.000 0.248 153 T C 1.476 176.149 174.700 -0.044 0.000 1.034 153 T CA 0.446 62.509 62.100 -0.063 0.000 1.060 153 T CB 0.494 69.314 68.868 -0.080 0.000 0.983 153 T HN 0.128 nan 8.240 nan 0.000 0.482 154 Q N -0.841 118.932 119.800 -0.046 0.000 2.532 154 Q HA 0.442 4.746 4.340 -0.060 0.000 0.247 154 Q C 0.887 176.933 176.000 0.077 0.000 0.872 154 Q CA 0.360 56.170 55.803 0.010 0.000 0.963 154 Q CB 1.342 30.084 28.738 0.007 0.000 1.159 154 Q HN 0.486 nan 8.270 nan 0.000 0.598 155 G N -0.343 108.555 108.800 0.164 0.000 2.356 155 G HA2 -0.029 3.895 3.960 -0.060 0.000 0.266 155 G HA3 -0.029 3.895 3.960 -0.060 0.000 0.266 155 G C -0.859 174.180 174.900 0.231 0.000 1.312 155 G CA -0.504 44.671 45.100 0.125 0.000 0.922 155 G HN -0.109 nan 8.290 nan 0.000 0.480 156 K N -0.679 119.744 120.400 0.039 0.000 2.352 156 K HA 0.316 4.600 4.320 -0.060 0.000 0.194 156 K C 0.674 177.022 176.600 -0.420 0.000 1.038 156 K CA 1.136 57.411 56.287 -0.020 0.000 1.023 156 K CB 0.433 32.903 32.500 -0.050 0.000 0.840 156 K HN 0.980 nan 8.250 nan 0.000 0.519 157 c N -2.134 116.048 118.600 -0.698 0.000 3.314 157 c HA 0.622 5.156 4.570 -0.060 0.000 0.344 157 c C -1.244 172.312 174.090 -0.890 0.000 1.461 157 c CA -1.259 54.437 56.329 -1.055 0.000 1.249 157 c CB 0.932 43.128 42.510 -0.524 0.000 1.632 157 c HN 0.069 nan 8.230 nan 0.000 0.452 158 M N 3.186 122.376 119.600 -0.683 0.000 2.227 158 M HA 0.506 4.950 4.480 -0.060 0.000 0.335 158 M C -2.371 173.807 176.300 -0.204 0.000 1.053 158 M CA -1.635 53.438 55.300 -0.378 0.000 0.973 158 M CB 2.451 34.920 32.600 -0.218 0.000 1.623 158 M HN 0.639 nan 8.290 nan 0.000 0.434 159 P HA 0.197 nan 4.420 nan 0.000 0.272 159 P C -1.405 175.830 177.300 -0.108 0.000 1.223 159 P CA 0.088 63.078 63.100 -0.184 0.000 0.784 159 P CB 0.679 32.287 31.700 -0.154 0.000 0.923 160 F N 2.087 121.729 119.950 -0.513 0.000 2.622 160 F HA 0.497 4.988 4.527 -0.060 0.000 0.318 160 F C -1.932 173.571 175.800 -0.495 0.000 1.135 160 F CA -0.838 56.956 58.000 -0.345 0.000 1.015 160 F CB 1.124 39.997 39.000 -0.212 0.000 1.275 160 F HN 0.074 nan 8.300 nan 0.000 0.457 161 F N 4.846 124.655 119.950 -0.234 0.000 2.495 161 F HA 0.606 5.097 4.527 -0.060 0.000 0.327 161 F C 0.347 176.078 175.800 -0.116 0.000 1.103 161 F CA -0.905 57.075 58.000 -0.033 0.000 0.949 161 F CB 1.612 40.584 39.000 -0.047 0.000 1.142 161 F HN 0.292 nan 8.300 nan 0.000 0.457 162 R N 1.431 122.148 120.500 0.362 0.000 2.679 162 R HA 0.427 4.731 4.340 -0.060 0.000 0.268 162 R C -0.010 176.417 176.300 0.212 0.000 1.044 162 R CA -0.358 55.952 56.100 0.350 0.000 1.105 162 R CB 0.369 30.852 30.300 0.305 0.000 0.989 162 R HN 0.753 nan 8.270 nan 0.000 0.447 163 A N 1.901 124.847 122.820 0.211 0.000 2.462 163 A HA 0.336 4.620 4.320 -0.060 0.000 0.243 163 A C 0.781 178.456 177.584 0.151 0.000 1.076 163 A CA 0.102 52.218 52.037 0.132 0.000 0.773 163 A CB 0.243 19.338 19.000 0.158 0.000 1.010 163 A HN 0.798 nan 8.150 nan 0.000 0.493 164 G N 0.090 108.928 108.800 0.065 0.000 2.771 164 G HA2 0.421 4.345 3.960 -0.060 0.000 0.242 164 G HA3 0.421 4.345 3.960 -0.060 0.000 0.242 164 G C -0.249 174.742 174.900 0.151 0.000 1.233 164 G CA 0.513 45.633 45.100 0.033 0.000 0.858 164 G HN 1.348 nan 8.290 nan 0.000 0.591 165 F N -1.888 118.003 119.950 -0.098 0.000 2.686 165 F HA 0.623 5.114 4.527 -0.060 0.000 0.311 165 F C 0.129 175.874 175.800 -0.092 0.000 1.128 165 F CA -1.494 56.453 58.000 -0.089 0.000 0.946 165 F CB 0.544 39.501 39.000 -0.071 0.000 1.336 165 F HN 0.615 nan 8.300 nan 0.000 0.457 166 V N -1.442 118.491 119.914 0.031 0.000 3.766 166 V HA 0.372 4.456 4.120 -0.060 0.000 0.286 166 V C 0.950 176.952 176.094 -0.155 0.000 1.055 166 V CA -0.490 61.764 62.300 -0.077 0.000 1.060 166 V CB 0.049 31.861 31.823 -0.019 0.000 1.210 166 V HN 1.495 nan 8.190 nan 0.000 0.457 167 C N -1.865 117.311 119.300 -0.208 0.000 0.168 167 C HA -0.195 4.229 4.460 -0.060 0.000 0.017 167 C C -0.589 174.181 174.990 -0.366 0.000 0.171 167 C CA 0.906 59.717 59.018 -0.346 0.000 0.499 167 C CB -3.067 24.280 27.740 -0.654 0.000 3.212 167 C HN 1.014 nan 8.230 nan 0.000 1.118 168 P HA 0.158 nan 4.420 nan 0.000 0.239 168 P C 1.013 177.993 177.300 -0.533 0.000 1.302 168 P CA 2.765 65.629 63.100 -0.394 0.000 0.676 168 P CB 0.067 31.616 31.700 -0.251 0.000 1.093 169 T N -5.000 109.251 114.554 -0.505 0.000 3.694 169 T HA 0.123 4.437 4.350 -0.060 0.000 0.309 169 T C -2.417 172.247 174.700 -0.060 0.000 0.869 169 T CA -0.038 61.803 62.100 -0.432 0.000 1.060 169 T CB -1.469 67.231 68.868 -0.280 0.000 1.119 169 T HN 0.017 nan 8.240 nan 0.000 0.576 170 P HA 0.313 nan 4.420 nan 0.000 0.282 170 P C -2.648 174.772 177.300 0.200 0.000 1.286 170 P CA -0.740 62.418 63.100 0.097 0.000 0.777 170 P CB -0.342 31.386 31.700 0.048 0.000 1.184 171 P HA 0.002 nan 4.420 nan 0.000 0.257 171 P C -0.568 176.831 177.300 0.165 0.000 1.359 171 P CA 0.585 63.745 63.100 0.100 0.000 1.239 171 P CB -0.824 30.898 31.700 0.036 0.000 1.549 172 Y N 3.179 123.495 120.300 0.027 0.000 2.298 172 Y HA 0.128 4.642 4.550 -0.060 0.000 0.329 172 Y C 1.601 177.454 175.900 -0.078 0.000 1.293 172 Y CA -0.176 57.929 58.100 0.008 0.000 1.388 172 Y CB 1.044 39.564 38.460 0.099 0.000 1.309 172 Y HN 0.391 nan 8.280 nan 0.000 0.544 173 Q N -0.195 119.222 119.800 -0.639 0.000 2.081 173 Q HA 0.207 4.511 4.340 -0.060 0.000 0.220 173 Q C -0.099 175.651 176.000 -0.417 0.000 0.775 173 Q CA 0.582 56.125 55.803 -0.435 0.000 0.983 173 Q CB 0.416 28.999 28.738 -0.258 0.000 1.188 173 Q HN 0.622 nan 8.270 nan 0.000 0.458 174 S N 0.272 115.659 115.700 -0.522 0.000 3.429 174 S HA 0.220 4.654 4.470 -0.060 0.000 0.237 174 S C 0.446 174.909 174.600 -0.227 0.000 1.037 174 S CA -0.228 57.787 58.200 -0.309 0.000 0.806 174 S CB -0.123 62.928 63.200 -0.248 0.000 0.882 174 S HN 0.222 nan 8.310 nan 0.000 0.556 175 L N 3.198 124.294 121.223 -0.211 0.000 2.474 175 L HA 0.668 4.972 4.340 -0.060 0.000 0.259 175 L C 0.375 177.190 176.870 -0.093 0.000 1.232 175 L CA -0.219 54.556 54.840 -0.108 0.000 0.821 175 L CB -0.014 42.004 42.059 -0.069 0.000 1.108 175 L HN 0.475 nan 8.230 nan 0.000 0.495 176 A N 2.813 125.620 122.820 -0.022 0.000 2.445 176 A HA 0.281 4.565 4.320 -0.060 0.000 0.242 176 A C 0.144 177.744 177.584 0.027 0.000 1.075 176 A CA -0.302 51.745 52.037 0.017 0.000 0.777 176 A CB -0.110 18.973 19.000 0.138 0.000 1.013 176 A HN 0.816 nan 8.150 nan 0.000 0.493 177 R N 1.419 121.883 120.500 -0.060 0.000 2.449 177 R HA 0.176 4.480 4.340 -0.060 0.000 0.296 177 R C -0.911 175.456 176.300 0.111 0.000 1.047 177 R CA 0.284 56.332 56.100 -0.086 0.000 1.018 177 R CB 0.302 30.340 30.300 -0.437 0.000 0.962 177 R HN 0.662 nan 8.270 nan 0.000 0.428 178 E N 4.115 124.389 120.200 0.123 0.000 2.165 178 E HA 0.129 4.443 4.350 -0.060 0.000 0.266 178 E C -0.782 175.892 176.600 0.124 0.000 0.889 178 E CA -0.969 55.510 56.400 0.132 0.000 0.756 178 E CB 1.873 31.643 29.700 0.117 0.000 1.131 178 E HN 0.550 nan 8.360 nan 0.000 0.411 179 Q N 1.090 120.921 119.800 0.052 0.000 2.417 179 Q HA 0.336 4.640 4.340 -0.060 0.000 0.241 179 Q C 0.118 176.128 176.000 0.016 0.000 1.008 179 Q CA 0.076 55.871 55.803 -0.014 0.000 0.901 179 Q CB 0.651 29.220 28.738 -0.281 0.000 1.259 179 Q HN 0.454 nan 8.270 nan 0.000 0.489 180 I N 1.168 121.731 120.570 -0.013 0.000 2.488 180 I HA 0.241 4.375 4.170 -0.060 0.000 0.299 180 I C 0.036 176.140 176.117 -0.022 0.000 0.984 180 I CA -0.770 60.513 61.300 -0.029 0.000 1.250 180 I CB 1.028 38.978 38.000 -0.084 0.000 1.389 180 I HN 0.427 nan 8.210 nan 0.000 0.488 181 N N 3.841 122.542 118.700 0.002 0.000 2.469 181 N HA 0.377 5.081 4.740 -0.060 0.000 0.253 181 N C 0.205 175.731 175.510 0.027 0.000 0.970 181 N CA -0.389 52.678 53.050 0.028 0.000 0.940 181 N CB 1.809 40.321 38.487 0.043 0.000 1.128 181 N HN 0.733 nan 8.380 nan 0.000 0.503 182 A N 2.597 125.433 122.820 0.027 0.000 2.238 182 A HA 0.163 4.447 4.320 -0.060 0.000 0.208 182 A C 0.652 178.324 177.584 0.147 0.000 1.177 182 A CA 0.504 52.578 52.037 0.061 0.000 0.804 182 A CB -0.338 18.673 19.000 0.017 0.000 0.823 182 A HN 0.506 nan 8.150 nan 0.000 0.482 183 V N -3.594 116.412 119.914 0.154 0.000 3.113 183 V HA 0.748 4.832 4.120 -0.060 0.000 0.316 183 V C 0.111 176.269 176.094 0.107 0.000 1.125 183 V CA -0.320 62.068 62.300 0.146 0.000 1.026 183 V CB 0.939 32.861 31.823 0.165 0.000 1.080 183 V HN 0.344 nan 8.190 nan 0.000 0.444 184 T N -0.695 113.929 114.554 0.118 0.000 2.901 184 T HA 0.247 4.561 4.350 -0.060 0.000 0.301 184 T C 0.964 175.678 174.700 0.024 0.000 1.012 184 T CA 0.441 62.602 62.100 0.103 0.000 1.135 184 T CB 0.947 69.946 68.868 0.218 0.000 0.936 184 T HN 0.829 nan 8.240 nan 0.000 0.539 185 S N 1.665 117.262 115.700 -0.172 0.000 2.453 185 S HA 0.131 4.565 4.470 -0.060 0.000 0.231 185 S C 0.302 174.751 174.600 -0.252 0.000 1.005 185 S CA 0.166 58.209 58.200 -0.261 0.000 0.949 185 S CB -0.517 62.454 63.200 -0.381 0.000 0.774 185 S HN 0.705 nan 8.310 nan 0.000 0.510 186 F N 1.337 121.382 119.950 0.159 0.000 2.471 186 F HA 0.241 4.731 4.527 -0.061 0.000 0.353 186 F C 0.609 176.552 175.800 0.239 0.000 1.113 186 F CA -0.661 57.466 58.000 0.212 0.000 1.262 186 F CB 0.388 39.523 39.000 0.224 0.000 1.146 186 F HN 0.001 nan 8.300 nan 0.000 0.578 187 L N 4.330 125.846 121.223 0.488 0.000 2.462 187 L HA 0.107 4.411 4.340 -0.060 0.000 0.283 187 L C -0.301 176.807 176.870 0.397 0.000 1.166 187 L CA 0.036 55.140 54.840 0.439 0.000 0.964 187 L CB -0.394 42.007 42.059 0.571 0.000 1.294 187 L HN 0.782 nan 8.230 nan 0.000 0.449 188 D N 2.383 122.979 120.400 0.328 0.000 2.582 188 D HA 0.158 4.762 4.640 -0.060 0.000 0.246 188 D C 0.659 177.113 176.300 0.256 0.000 1.334 188 D CA 0.257 54.423 54.000 0.276 0.000 0.805 188 D CB 0.545 41.502 40.800 0.260 0.000 1.087 188 D HN 0.378 nan 8.370 nan 0.000 0.499 189 A N 0.747 123.711 122.820 0.240 0.000 2.860 189 A HA -0.253 4.031 4.320 -0.060 0.000 0.267 189 A C 1.785 179.496 177.584 0.213 0.000 1.421 189 A CA 1.179 53.340 52.037 0.208 0.000 0.831 189 A CB -2.626 16.547 19.000 0.289 0.000 1.041 189 A HN 0.805 nan 8.150 nan 0.000 0.623 190 S N -0.443 115.375 115.700 0.196 0.000 2.469 190 S HA -0.088 4.346 4.470 -0.060 0.000 0.238 190 S C 1.696 176.347 174.600 0.085 0.000 0.998 190 S CA 1.307 59.610 58.200 0.171 0.000 0.957 190 S CB -0.855 62.442 63.200 0.161 0.000 0.764 190 S HN 1.836 nan 8.310 nan 0.000 0.514 191 L N -0.949 120.305 121.223 0.052 0.000 2.465 191 L HA 0.228 4.532 4.340 -0.060 0.000 0.224 191 L C 1.756 178.642 176.870 0.027 0.000 1.145 191 L CA 0.516 55.384 54.840 0.047 0.000 0.834 191 L CB -0.304 41.788 42.059 0.056 0.000 0.944 191 L HN 0.166 nan 8.230 nan 0.000 0.451 192 V N -0.908 118.925 119.914 -0.134 0.000 2.672 192 V HA -0.041 4.044 4.120 -0.060 0.000 0.242 192 V C 1.815 177.628 176.094 -0.468 0.000 1.059 192 V CA 1.078 63.155 62.300 -0.371 0.000 1.081 192 V CB -0.429 30.956 31.823 -0.729 0.000 0.752 192 V HN 0.377 nan 8.190 nan 0.000 0.472 193 Y N 0.768 121.056 120.300 -0.020 0.000 2.509 193 Y HA 0.534 5.042 4.550 -0.069 0.000 0.270 193 Y C 1.396 177.292 175.900 -0.006 0.000 1.103 193 Y CA 0.626 58.720 58.100 -0.010 0.000 1.278 193 Y CB 0.384 38.845 38.460 0.002 0.000 1.087 193 Y HN 0.360 nan 8.280 nan 0.000 0.542 194 G N -0.285 108.566 108.800 0.085 0.000 2.612 194 G HA2 -0.147 3.777 3.960 -0.060 0.000 0.686 194 G HA3 -0.147 3.777 3.960 -0.060 0.000 0.686 194 G C 0.140 175.090 174.900 0.084 0.000 1.274 194 G CA -0.223 44.894 45.100 0.028 0.000 0.849 194 G HN 0.002 nan 8.290 nan 0.000 0.595 195 S N -0.007 115.734 115.700 0.070 0.000 2.603 195 S HA 0.297 4.731 4.470 -0.060 0.000 0.232 195 S C 0.407 175.059 174.600 0.088 0.000 1.016 195 S CA 0.469 58.727 58.200 0.097 0.000 0.976 195 S CB 0.444 63.711 63.200 0.110 0.000 0.921 195 S HN 0.570 nan 8.310 nan 0.000 0.516 196 E N 1.744 121.988 120.200 0.074 0.000 2.222 196 E HA 0.377 4.691 4.350 -0.060 0.000 0.267 196 E C -2.784 173.847 176.600 0.051 0.000 0.884 196 E CA -2.351 54.088 56.400 0.066 0.000 0.764 196 E CB 1.681 31.427 29.700 0.076 0.000 1.169 196 E HN -0.001 nan 8.360 nan 0.000 0.413 200 A N -0.017 122.812 122.820 0.016 0.000 1.927 200 A HA -0.287 3.997 4.320 -0.060 0.000 0.220 200 A C 2.343 179.913 177.584 -0.025 0.000 1.185 200 A CA 2.977 55.036 52.037 0.037 0.000 0.639 200 A CB -1.102 17.939 19.000 0.068 0.000 0.820 200 A HN 0.640 nan 8.150 nan 0.000 0.451 201 S N -0.896 114.776 115.700 -0.046 0.000 2.387 201 S HA -0.163 4.271 4.470 -0.060 0.000 0.226 201 S C 2.155 176.716 174.600 -0.065 0.000 1.026 201 S CA 1.320 59.469 58.200 -0.084 0.000 0.972 201 S CB -0.361 62.800 63.200 -0.064 0.000 0.814 201 S HN 0.637 nan 8.310 nan 0.000 0.477 202 R N -0.367 120.113 120.500 -0.034 0.000 2.189 202 R HA 0.079 4.383 4.340 -0.060 0.000 0.218 202 R C 1.504 177.788 176.300 -0.027 0.000 1.074 202 R CA 0.752 56.839 56.100 -0.022 0.000 0.991 202 R CB -0.181 30.118 30.300 -0.001 0.000 0.883 202 R HN 0.359 nan 8.270 nan 0.000 0.457 203 L N 0.756 121.958 121.223 -0.034 0.000 2.341 203 L HA 0.096 4.400 4.340 -0.060 0.000 0.214 203 L C 0.597 177.443 176.870 -0.039 0.000 1.115 203 L CA 1.139 55.957 54.840 -0.037 0.000 0.820 203 L CB -0.405 41.635 42.059 -0.032 0.000 0.944 203 L HN 0.058 nan 8.230 nan 0.000 0.452 204 R N 0.072 120.536 120.500 -0.060 0.000 2.528 204 R HA 0.156 4.460 4.340 -0.060 0.000 0.271 204 R C 0.169 176.439 176.300 -0.049 0.000 1.056 204 R CA -0.563 55.491 56.100 -0.077 0.000 1.117 204 R CB 0.328 30.502 30.300 -0.209 0.000 1.085 204 R HN -0.097 nan 8.270 nan 0.000 0.530 205 N N 2.679 121.367 118.700 -0.021 0.000 2.602 205 N HA 0.080 4.784 4.740 -0.060 0.000 0.238 205 N C -0.025 175.476 175.510 -0.015 0.000 1.084 205 N CA -0.022 53.026 53.050 -0.003 0.000 0.952 205 N CB 0.499 39.004 38.487 0.029 0.000 1.244 205 N HN 0.553 nan 8.380 nan 0.000 0.512 206 L N 1.517 122.723 121.223 -0.029 0.000 2.607 206 L HA 0.083 4.387 4.340 -0.060 0.000 0.228 206 L C 1.623 178.484 176.870 -0.015 0.000 1.123 206 L CA 0.100 54.919 54.840 -0.036 0.000 0.890 206 L CB 0.008 42.034 42.059 -0.055 0.000 1.103 206 L HN 0.444 nan 8.230 nan 0.000 0.468 207 S N -2.378 113.321 115.700 -0.001 0.000 2.575 207 S HA 0.053 4.487 4.470 -0.060 0.000 0.215 207 S C 0.751 175.359 174.600 0.013 0.000 0.966 207 S CA -0.259 57.945 58.200 0.007 0.000 0.911 207 S CB 0.154 63.362 63.200 0.012 0.000 0.780 207 S HN 0.254 nan 8.310 nan 0.000 0.514 208 S N 2.083 117.792 115.700 0.016 0.000 2.521 208 S HA 0.568 5.002 4.470 -0.060 0.000 0.295 208 S C -2.820 171.795 174.600 0.024 0.000 1.098 208 S CA -1.354 56.860 58.200 0.024 0.000 0.999 208 S CB 1.878 65.098 63.200 0.033 0.000 1.034 208 S HN 0.108 nan 8.310 nan 0.000 0.483 209 P HA 0.248 nan 4.420 nan 0.000 0.249 209 P C 0.229 177.555 177.300 0.043 0.000 1.593 209 P CA -0.078 63.040 63.100 0.030 0.000 0.896 209 P CB -0.334 31.385 31.700 0.032 0.000 1.581 210 L N -1.639 119.612 121.223 0.048 0.000 2.640 210 L HA 0.359 4.663 4.340 -0.060 0.000 0.230 210 L C 1.441 178.358 176.870 0.079 0.000 1.123 210 L CA 0.406 55.281 54.840 0.058 0.000 0.900 210 L CB -0.533 41.557 42.059 0.051 0.000 1.146 210 L HN 0.100 nan 8.230 nan 0.000 0.484 211 G N 1.231 110.088 108.800 0.095 0.000 2.221 211 G HA2 -0.263 3.661 3.960 -0.060 0.000 0.265 211 G HA3 -0.263 3.661 3.960 -0.060 0.000 0.265 211 G C 0.031 175.108 174.900 0.295 0.000 1.041 211 G CA 0.128 45.331 45.100 0.173 0.000 0.807 211 G HN 0.240 nan 8.290 nan 0.000 0.502 212 L N -0.432 120.921 121.223 0.217 0.000 2.387 212 L HA 0.705 5.009 4.340 -0.060 0.000 0.266 212 L C 1.002 178.000 176.870 0.213 0.000 1.059 212 L CA -1.321 53.674 54.840 0.258 0.000 0.801 212 L CB 0.892 43.035 42.059 0.141 0.000 1.223 212 L HN 0.012 nan 8.230 nan 0.000 0.456 213 M N 1.120 120.825 119.600 0.176 0.000 2.314 213 M HA 0.364 4.808 4.480 -0.060 0.000 0.342 213 M C 0.171 176.478 176.300 0.012 0.000 1.171 213 M CA -0.580 54.743 55.300 0.037 0.000 1.098 213 M CB 1.280 33.843 32.600 -0.061 0.000 1.559 213 M HN 0.676 nan 8.290 nan 0.000 0.459 214 A N 2.635 125.445 122.820 -0.018 0.000 2.531 214 A HA 0.440 4.724 4.320 -0.060 0.000 0.236 214 A C 0.098 177.641 177.584 -0.068 0.000 1.062 214 A CA -0.355 51.665 52.037 -0.028 0.000 0.760 214 A CB -0.052 18.929 19.000 -0.031 0.000 0.995 214 A HN 0.830 nan 8.150 nan 0.000 0.501 215 V N 0.827 120.689 119.914 -0.087 0.000 3.126 215 V HA 0.539 4.623 4.120 -0.060 0.000 0.314 215 V C 0.222 176.176 176.094 -0.234 0.000 1.138 215 V CA -1.413 60.773 62.300 -0.190 0.000 1.034 215 V CB 1.679 33.352 31.823 -0.249 0.000 1.075 215 V HN 0.898 nan 8.190 nan 0.000 0.442 216 N N 1.610 120.092 118.700 -0.363 0.000 2.454 216 N HA 0.084 4.788 4.740 -0.060 0.000 0.254 216 N C 0.337 175.654 175.510 -0.321 0.000 1.228 216 N CA 0.204 53.029 53.050 -0.375 0.000 0.900 216 N CB 1.316 39.526 38.487 -0.461 0.000 1.089 216 N HN 0.795 nan 8.380 nan 0.000 0.449 217 Q N 1.406 121.141 119.800 -0.108 0.000 2.350 217 Q HA 0.083 4.387 4.340 -0.060 0.000 0.225 217 Q C 0.470 176.569 176.000 0.165 0.000 0.878 217 Q CA 0.471 56.329 55.803 0.091 0.000 0.935 217 Q CB 0.448 29.254 28.738 0.113 0.000 1.099 217 Q HN 0.650 nan 8.270 nan 0.000 0.527 218 E N 0.394 120.652 120.200 0.096 0.000 2.442 218 E HA 0.258 4.572 4.350 -0.060 0.000 0.195 218 E C 0.273 177.003 176.600 0.216 0.000 1.030 218 E CA 0.196 56.709 56.400 0.189 0.000 0.869 218 E CB 0.765 30.631 29.700 0.277 0.000 0.857 218 E HN 0.117 nan 8.360 nan 0.000 0.505 219 A N 0.293 123.189 122.820 0.126 0.000 2.574 219 A HA 0.602 4.886 4.320 -0.060 0.000 0.297 219 A C -1.946 175.692 177.584 0.091 0.000 1.062 219 A CA -0.762 51.421 52.037 0.243 0.000 0.686 219 A CB 1.018 20.173 19.000 0.258 0.000 1.285 219 A HN 0.084 nan 8.150 nan 0.000 0.403 220 W N -0.072 121.350 121.300 0.202 0.000 3.031 220 W HA 0.576 5.198 4.660 -0.063 0.000 0.337 220 W C -0.964 175.414 176.519 -0.235 0.000 1.187 220 W CA -0.024 57.271 57.345 -0.083 0.000 1.166 220 W CB 1.895 31.317 29.460 -0.064 0.000 1.437 220 W HN 0.632 nan 8.180 nan 0.000 0.551 221 D N 0.969 121.218 120.400 -0.251 0.000 2.479 221 D HA 0.175 4.779 4.640 -0.060 0.000 0.247 221 D C 0.136 176.507 176.300 0.118 0.000 1.119 221 D CA 0.021 53.907 54.000 -0.190 0.000 0.922 221 D CB -0.334 40.191 40.800 -0.459 0.000 1.014 221 D HN 0.496 nan 8.370 nan 0.000 0.510 222 H N 2.264 121.413 119.070 0.133 0.000 2.626 222 H HA -0.210 4.309 4.556 -0.060 0.000 0.317 222 H C 1.232 176.675 175.328 0.192 0.000 1.140 222 H CA 1.100 57.248 56.048 0.167 0.000 1.134 222 H CB -1.248 28.654 29.762 0.233 0.000 1.486 222 H HN 0.756 nan 8.280 nan 0.000 0.417 223 G N -0.728 108.194 108.800 0.204 0.000 2.179 223 G HA2 -0.305 3.619 3.960 -0.060 0.000 0.260 223 G HA3 -0.305 3.619 3.960 -0.060 0.000 0.260 223 G C 0.274 175.327 174.900 0.256 0.000 0.977 223 G CA 0.397 45.581 45.100 0.140 0.000 0.641 223 G HN 0.456 nan 8.290 nan 0.000 0.533 224 L N 0.457 121.809 121.223 0.214 0.000 2.334 224 L HA 0.805 5.109 4.340 -0.060 0.000 0.272 224 L C 1.028 177.853 176.870 -0.074 0.000 1.020 224 L CA -0.694 54.186 54.840 0.066 0.000 0.812 224 L CB 1.695 43.671 42.059 -0.138 0.000 1.264 224 L HN 0.259 nan 8.230 nan 0.000 0.439 225 A N 1.754 124.457 122.820 -0.196 0.000 2.366 225 A HA 0.440 4.724 4.320 -0.060 0.000 0.249 225 A C -1.065 176.178 177.584 -0.568 0.000 1.084 225 A CA 0.200 51.915 52.037 -0.535 0.000 0.794 225 A CB 0.149 18.928 19.000 -0.369 0.000 1.034 225 A HN 0.604 nan 8.150 nan 0.000 0.491 226 Y N -0.420 119.560 120.300 -0.534 0.000 2.562 226 Y HA 0.480 4.995 4.550 -0.059 0.000 0.343 226 Y C 0.256 175.847 175.900 -0.515 0.000 1.025 226 Y CA -1.020 56.782 58.100 -0.497 0.000 1.082 226 Y CB 1.629 39.825 38.460 -0.439 0.000 1.264 226 Y HN 0.535 nan 8.280 nan 0.000 0.478 227 L N 4.504 125.468 121.223 -0.431 0.000 2.452 227 L HA 0.214 4.518 4.340 -0.060 0.000 0.267 227 L C -2.135 174.611 176.870 -0.207 0.000 1.188 227 L CA -1.905 52.733 54.840 -0.337 0.000 0.821 227 L CB 0.008 41.827 42.059 -0.400 0.000 1.102 227 L HN 0.284 nan 8.230 nan 0.000 0.470 228 P HA 0.030 nan 4.420 nan 0.000 0.270 228 P C -0.785 176.508 177.300 -0.011 0.000 1.223 228 P CA -0.082 62.931 63.100 -0.143 0.000 0.785 228 P CB 0.400 32.060 31.700 -0.067 0.000 0.923 229 F N 0.470 120.479 119.950 0.098 0.000 2.380 229 F HA 0.240 4.732 4.527 -0.058 0.000 0.325 229 F C 1.487 177.308 175.800 0.035 0.000 1.136 229 F CA -0.167 57.861 58.000 0.047 0.000 1.171 229 F CB -0.201 38.790 39.000 -0.016 0.000 1.230 229 F HN 0.244 nan 8.300 nan 0.000 0.554 230 N N 1.418 120.267 118.700 0.248 0.000 2.529 230 N HA 0.061 4.765 4.740 -0.060 0.000 0.278 230 N C 0.753 176.326 175.510 0.105 0.000 1.146 230 N CA 0.002 53.141 53.050 0.148 0.000 0.980 230 N CB 0.628 39.192 38.487 0.129 0.000 1.124 230 N HN 0.445 nan 8.380 nan 0.000 0.458 231 N N 1.749 120.499 118.700 0.083 0.000 2.043 231 N HA -0.137 4.567 4.740 -0.060 0.000 0.193 231 N C -0.244 175.280 175.510 0.024 0.000 1.037 231 N CA 1.107 54.188 53.050 0.052 0.000 0.851 231 N CB -0.241 38.274 38.487 0.046 0.000 1.027 231 N HN 0.584 nan 8.380 nan 0.000 0.422 232 K N 1.337 121.750 120.400 0.021 0.000 2.491 232 K HA -0.015 4.270 4.320 -0.060 0.000 0.279 232 K C -0.615 175.970 176.600 -0.024 0.000 1.026 232 K CA 0.773 57.056 56.287 -0.007 0.000 1.070 232 K CB 0.279 32.770 32.500 -0.015 0.000 0.887 232 K HN 0.036 nan 8.250 nan 0.000 0.481 233 K N 4.537 124.917 120.400 -0.034 0.000 2.371 233 K HA 0.390 4.674 4.320 -0.060 0.000 0.251 233 K C -2.277 174.292 176.600 -0.051 0.000 0.934 233 K CA -1.874 54.389 56.287 -0.041 0.000 0.798 233 K CB 1.607 34.085 32.500 -0.036 0.000 1.204 233 K HN 0.584 nan 8.250 nan 0.000 0.427 234 P HA 0.091 nan 4.420 nan 0.000 0.278 234 P C -0.963 176.301 177.300 -0.059 0.000 1.238 234 P CA -0.445 62.627 63.100 -0.047 0.000 0.794 234 P CB 1.240 32.912 31.700 -0.048 0.000 0.955 235 S N 1.854 117.530 115.700 -0.039 0.000 2.454 235 S HA 0.408 4.842 4.470 -0.060 0.000 0.306 235 S C -1.589 172.998 174.600 -0.023 0.000 1.100 235 S CA -1.289 56.883 58.200 -0.047 0.000 1.087 235 S CB 1.866 65.041 63.200 -0.041 0.000 1.019 235 S HN 0.289 nan 8.310 nan 0.000 0.480 236 P HA -0.005 nan 4.420 nan 0.000 0.222 236 P C 1.102 178.441 177.300 0.065 0.000 1.147 236 P CA 0.672 63.744 63.100 -0.047 0.000 0.790 236 P CB -0.309 31.184 31.700 -0.346 0.000 0.780 237 c N 0.754 119.390 118.600 0.059 0.000 2.457 237 c HA -0.068 4.466 4.570 -0.060 0.000 0.278 237 c C 2.684 176.812 174.090 0.062 0.000 1.309 237 c CA 0.963 57.347 56.329 0.092 0.000 1.735 237 c CB -1.410 41.126 42.510 0.043 0.000 1.992 237 c HN 0.403 nan 8.230 nan 0.000 0.493 238 E N 0.311 120.524 120.200 0.021 0.000 2.216 238 E HA -0.162 4.152 4.350 -0.060 0.000 0.192 238 E C 1.864 178.483 176.600 0.032 0.000 0.988 238 E CA 0.780 57.171 56.400 -0.014 0.000 0.834 238 E CB -0.545 29.116 29.700 -0.064 0.000 0.772 238 E HN 0.657 nan 8.360 nan 0.000 0.479 239 F N 3.285 123.216 119.950 -0.032 0.000 2.171 239 F HA -0.115 4.376 4.527 -0.060 0.000 0.300 239 F C 2.083 177.889 175.800 0.010 0.000 1.090 239 F CA 1.429 59.430 58.000 0.002 0.000 1.293 239 F CB -0.106 38.926 39.000 0.054 0.000 1.013 239 F HN 0.024 nan 8.300 nan 0.000 0.486 240 I N -1.138 119.482 120.570 0.084 0.000 3.083 240 I HA -0.025 4.109 4.170 -0.060 0.000 0.273 240 I C 0.089 176.170 176.117 -0.060 0.000 1.297 240 I CA 1.014 62.321 61.300 0.012 0.000 1.452 240 I CB -0.655 37.399 38.000 0.090 0.000 1.078 240 I HN 0.229 nan 8.210 nan 0.000 0.484 241 N N 0.532 119.153 118.700 -0.132 0.000 3.153 241 N HA 0.011 4.715 4.740 -0.060 0.000 0.208 241 N C 0.663 176.024 175.510 -0.248 0.000 1.462 241 N CA 0.539 53.448 53.050 -0.236 0.000 0.754 241 N CB 0.394 38.641 38.487 -0.401 0.000 1.558 241 N HN 0.254 nan 8.380 nan 0.000 0.605 242 T N -2.305 112.109 114.554 -0.232 0.000 3.077 242 T HA -0.074 4.240 4.350 -0.060 0.000 0.269 242 T C 1.364 175.957 174.700 -0.179 0.000 1.146 242 T CA 1.499 63.490 62.100 -0.182 0.000 1.091 242 T CB -0.037 68.733 68.868 -0.165 0.000 0.892 242 T HN 0.227 nan 8.240 nan 0.000 0.533 243 T N 1.664 116.085 114.554 -0.222 0.000 2.814 243 T HA 0.316 4.630 4.350 -0.060 0.000 0.254 243 T C 2.507 177.068 174.700 -0.232 0.000 1.037 243 T CA 0.782 62.755 62.100 -0.211 0.000 1.143 243 T CB -0.629 68.102 68.868 -0.229 0.000 0.866 243 T HN 0.547 nan 8.240 nan 0.000 0.431 244 A N 0.922 123.541 122.820 -0.334 0.000 1.969 244 A HA 0.064 4.348 4.320 -0.060 0.000 0.218 244 A C 1.272 178.732 177.584 -0.207 0.000 1.169 244 A CA 0.885 52.730 52.037 -0.319 0.000 0.635 244 A CB -0.532 18.138 19.000 -0.550 0.000 0.810 244 A HN 0.493 nan 8.150 nan 0.000 0.445 245 R N -1.239 119.141 120.500 -0.199 0.000 3.188 245 R HA -0.148 4.156 4.340 -0.060 0.000 0.247 245 R C -1.343 174.835 176.300 -0.203 0.000 0.918 245 R CA 0.522 56.522 56.100 -0.166 0.000 0.629 245 R CB -1.709 28.504 30.300 -0.145 0.000 1.087 245 R HN 0.242 nan 8.270 nan 0.000 0.462 246 V N 3.000 122.798 119.914 -0.194 0.000 2.357 246 V HA 0.373 4.457 4.120 -0.060 0.000 0.284 246 V C -1.452 174.425 176.094 -0.361 0.000 1.018 246 V CA -1.507 60.601 62.300 -0.319 0.000 0.841 246 V CB 1.705 33.435 31.823 -0.155 0.000 0.991 246 V HN 0.274 nan 8.190 nan 0.000 0.437 247 P HA 0.156 nan 4.420 nan 0.000 0.272 247 P C -0.014 177.108 177.300 -0.296 0.000 1.240 247 P CA -0.333 62.537 63.100 -0.384 0.000 0.791 247 P CB 0.711 32.167 31.700 -0.405 0.000 0.978 248 c N 0.433 118.957 118.600 -0.126 0.000 2.705 248 c HA 0.230 4.764 4.570 -0.060 0.000 0.365 248 c C 1.160 175.218 174.090 -0.053 0.000 1.353 248 c CA -0.102 56.176 56.329 -0.085 0.000 2.339 248 c CB -1.226 41.336 42.510 0.086 0.000 2.576 248 c HN 0.413 nan 8.230 nan 0.000 0.716 249 F N 0.357 120.393 119.950 0.144 0.000 2.370 249 F HA 0.482 4.976 4.527 -0.056 0.000 0.319 249 F C 0.286 176.098 175.800 0.019 0.000 1.129 249 F CA -0.742 57.304 58.000 0.077 0.000 1.109 249 F CB 0.559 39.545 39.000 -0.022 0.000 1.262 249 F HN 0.245 nan 8.300 nan 0.000 0.534 250 L N 2.315 123.657 121.223 0.199 0.000 2.276 250 L HA 0.731 5.035 4.340 -0.060 0.000 0.286 250 L C -0.492 176.346 176.870 -0.053 0.000 1.024 250 L CA -0.065 54.811 54.840 0.060 0.000 0.826 250 L CB 0.166 42.260 42.059 0.059 0.000 1.211 250 L HN 0.665 nan 8.230 nan 0.000 0.422 251 A N 3.011 125.739 122.820 -0.153 0.000 2.524 251 A HA 0.678 4.962 4.320 -0.060 0.000 0.286 251 A C 0.859 178.275 177.584 -0.281 0.000 1.203 251 A CA -0.120 51.775 52.037 -0.236 0.000 0.736 251 A CB 0.702 19.462 19.000 -0.401 0.000 1.322 251 A HN 0.751 nan 8.150 nan 0.000 0.424 252 G N -1.001 107.666 108.800 -0.222 0.000 2.559 252 G HA2 0.206 4.130 3.960 -0.060 0.000 0.216 252 G HA3 0.206 4.130 3.960 -0.060 0.000 0.216 252 G C 0.117 174.854 174.900 -0.272 0.000 1.126 252 G CA 1.418 46.398 45.100 -0.200 0.000 0.778 252 G HN 0.809 nan 8.290 nan 0.000 0.543 253 D N -2.316 117.901 120.400 -0.305 0.000 2.646 253 D HA 0.449 5.053 4.640 -0.060 0.000 0.245 253 D C 0.460 176.519 176.300 -0.402 0.000 1.099 253 D CA -0.867 52.938 54.000 -0.324 0.000 0.849 253 D CB 1.175 41.898 40.800 -0.128 0.000 1.448 253 D HN -0.062 nan 8.370 nan 0.000 0.489 254 F N 1.210 121.067 119.950 -0.156 0.000 2.604 254 F HA 0.094 4.587 4.527 -0.057 0.000 0.298 254 F C 1.945 177.658 175.800 -0.144 0.000 1.131 254 F CA 0.367 58.301 58.000 -0.110 0.000 1.457 254 F CB 0.157 39.156 39.000 -0.001 0.000 1.095 254 F HN 0.241 nan 8.300 nan 0.000 0.574 255 R N -0.274 120.130 120.500 -0.159 0.000 2.317 255 R HA 0.211 4.515 4.340 -0.060 0.000 0.208 255 R C 2.248 178.511 176.300 -0.061 0.000 0.914 255 R CA 0.494 56.501 56.100 -0.154 0.000 1.060 255 R CB -0.252 29.779 30.300 -0.448 0.000 1.015 255 R HN 0.162 nan 8.270 nan 0.000 0.498 256 A N 1.015 123.766 122.820 -0.115 0.000 1.971 256 A HA -0.238 4.046 4.320 -0.060 0.000 0.222 256 A C 1.838 179.410 177.584 -0.020 0.000 1.182 256 A CA 2.124 54.044 52.037 -0.196 0.000 0.649 256 A CB -0.361 18.265 19.000 -0.622 0.000 0.818 256 A HN 0.250 nan 8.150 nan 0.000 0.458 257 S N -0.714 115.000 115.700 0.024 0.000 2.605 257 S HA 0.045 4.479 4.470 -0.060 0.000 0.217 257 S C 1.479 175.909 174.600 -0.282 0.000 0.958 257 S CA 0.293 58.514 58.200 0.037 0.000 0.919 257 S CB 0.139 63.447 63.200 0.180 0.000 0.780 257 S HN 0.641 nan 8.310 nan 0.000 0.507 258 E N 2.050 121.971 120.200 -0.466 0.000 2.171 258 E HA -0.203 4.111 4.350 -0.060 0.000 0.197 258 E C 0.340 176.674 176.600 -0.443 0.000 0.997 258 E CA 1.259 57.113 56.400 -0.910 0.000 0.810 258 E CB 0.151 29.577 29.700 -0.458 0.000 0.738 258 E HN 0.762 nan 8.360 nan 0.000 0.467 259 Q N -1.710 117.998 119.800 -0.152 0.000 2.426 259 Q HA 0.298 4.602 4.340 -0.060 0.000 0.278 259 Q C 0.498 176.493 176.000 -0.008 0.000 1.007 259 Q CA -0.369 55.433 55.803 -0.001 0.000 0.850 259 Q CB 0.461 29.265 28.738 0.110 0.000 1.427 259 Q HN -0.027 nan 8.270 nan 0.000 0.391 260 I N 0.749 121.306 120.570 -0.021 0.000 2.335 260 I HA -0.211 3.923 4.170 -0.060 0.000 0.251 260 I C 0.564 176.681 176.117 0.000 0.000 1.129 260 I CA 1.215 62.505 61.300 -0.016 0.000 1.402 260 I CB 0.206 38.161 38.000 -0.075 0.000 1.069 260 I HN 0.791 nan 8.210 nan 0.000 0.424 261 L N -0.277 120.942 121.223 -0.007 0.000 2.313 261 L HA -0.100 4.204 4.340 -0.060 0.000 0.214 261 L C 1.963 178.842 176.870 0.015 0.000 1.119 261 L CA 1.253 56.094 54.840 0.002 0.000 0.809 261 L CB -0.881 41.177 42.059 -0.001 0.000 0.933 261 L HN 0.280 nan 8.230 nan 0.000 0.449 262 L N -0.300 120.935 121.223 0.020 0.000 2.072 262 L HA 0.028 4.332 4.340 -0.060 0.000 0.205 262 L C 2.472 179.418 176.870 0.127 0.000 1.079 262 L CA 1.900 56.764 54.840 0.040 0.000 0.752 262 L CB -0.929 41.155 42.059 0.041 0.000 0.906 262 L HN 0.144 nan 8.230 nan 0.000 0.436 263 A N -1.473 121.415 122.820 0.115 0.000 1.972 263 A HA -0.188 4.096 4.320 -0.060 0.000 0.219 263 A C 2.248 179.861 177.584 0.047 0.000 1.169 263 A CA 2.192 54.303 52.037 0.124 0.000 0.635 263 A CB -1.170 17.953 19.000 0.204 0.000 0.810 263 A HN 0.512 nan 8.150 nan 0.000 0.446 264 T N 0.021 114.598 114.554 0.038 0.000 2.777 264 T HA 0.009 4.323 4.350 -0.060 0.000 0.266 264 T C 2.215 176.928 174.700 0.022 0.000 1.040 264 T CA 1.501 63.607 62.100 0.010 0.000 1.141 264 T CB -0.354 68.522 68.868 0.012 0.000 0.868 264 T HN 0.593 nan 8.240 nan 0.000 0.444 265 A N 0.957 123.805 122.820 0.046 0.000 1.930 265 A HA -0.143 4.141 4.320 -0.060 0.000 0.217 265 A C 2.082 179.658 177.584 -0.012 0.000 1.175 265 A CA 1.206 53.279 52.037 0.060 0.000 0.627 265 A CB -0.770 18.256 19.000 0.043 0.000 0.815 265 A HN 0.530 nan 8.150 nan 0.000 0.443 266 H N -0.178 118.859 119.070 -0.055 0.000 2.387 266 H HA -0.095 4.427 4.556 -0.057 0.000 0.299 266 H C 2.196 177.432 175.328 -0.153 0.000 1.099 266 H CA 1.976 57.960 56.048 -0.107 0.000 1.315 266 H CB -0.268 29.423 29.762 -0.118 0.000 1.380 266 H HN 0.479 nan 8.280 nan 0.000 0.513 267 T N 1.387 115.910 114.554 -0.053 0.000 2.777 267 T HA -0.096 4.218 4.350 -0.060 0.000 0.266 267 T C 2.202 176.826 174.700 -0.127 0.000 1.040 267 T CA 0.419 62.434 62.100 -0.142 0.000 1.141 267 T CB -0.182 68.586 68.868 -0.167 0.000 0.868 267 T HN 0.034 nan 8.240 nan 0.000 0.444 268 L N 0.949 122.115 121.223 -0.095 0.000 2.012 268 L HA 0.033 4.337 4.340 -0.060 0.000 0.210 268 L C 2.339 179.121 176.870 -0.148 0.000 1.073 268 L CA 1.484 56.250 54.840 -0.123 0.000 0.748 268 L CB -1.316 40.690 42.059 -0.089 0.000 0.891 268 L HN 0.304 nan 8.230 nan 0.000 0.431 269 L N -1.511 119.643 121.223 -0.115 0.000 2.093 269 L HA -0.214 4.090 4.340 -0.060 0.000 0.208 269 L C 2.493 179.279 176.870 -0.140 0.000 1.085 269 L CA 0.652 55.410 54.840 -0.137 0.000 0.755 269 L CB -0.531 41.458 42.059 -0.117 0.000 0.904 269 L HN 0.247 nan 8.230 nan 0.000 0.435 270 L N -0.085 121.058 121.223 -0.134 0.000 2.017 270 L HA -0.190 4.114 4.340 -0.060 0.000 0.208 270 L C 2.824 179.646 176.870 -0.081 0.000 1.073 270 L CA 1.587 56.350 54.840 -0.127 0.000 0.745 270 L CB -0.290 41.679 42.059 -0.149 0.000 0.894 270 L HN 0.072 nan 8.230 nan 0.000 0.432 271 R N -0.548 119.882 120.500 -0.117 0.000 2.081 271 R HA -0.210 4.094 4.340 -0.060 0.000 0.235 271 R C 2.234 178.467 176.300 -0.111 0.000 1.131 271 R CA 1.470 57.502 56.100 -0.114 0.000 0.960 271 R CB -0.435 29.774 30.300 -0.150 0.000 0.856 271 R HN 0.383 nan 8.270 nan 0.000 0.436 272 E N 0.354 120.462 120.200 -0.152 0.000 2.110 272 E HA -0.230 4.084 4.350 -0.060 0.000 0.193 272 E C 1.744 178.265 176.600 -0.131 0.000 0.988 272 E CA 1.632 57.915 56.400 -0.195 0.000 0.804 272 E CB -0.173 29.340 29.700 -0.313 0.000 0.745 272 E HN 0.453 nan 8.360 nan 0.000 0.458 273 H N -0.324 118.666 119.070 -0.133 0.000 2.353 273 H HA -0.037 4.485 4.556 -0.056 0.000 0.300 273 H C 1.603 176.902 175.328 -0.048 0.000 1.090 273 H CA 2.156 58.166 56.048 -0.063 0.000 1.327 273 H CB -0.044 29.721 29.762 0.006 0.000 1.383 273 H HN 0.124 nan 8.280 nan 0.000 0.508 274 N N 0.208 118.932 118.700 0.040 0.000 2.171 274 N HA -0.114 4.590 4.740 -0.060 0.000 0.184 274 N C 2.009 177.471 175.510 -0.081 0.000 1.021 274 N CA 1.004 54.059 53.050 0.008 0.000 0.854 274 N CB -0.389 38.132 38.487 0.057 0.000 0.994 274 N HN 0.367 nan 8.380 nan 0.000 0.426 275 R N 0.340 120.781 120.500 -0.098 0.000 2.094 275 R HA -0.104 4.200 4.340 -0.060 0.000 0.239 275 R C 1.654 177.865 176.300 -0.149 0.000 1.137 275 R CA 1.165 57.196 56.100 -0.116 0.000 0.943 275 R CB -0.335 29.883 30.300 -0.137 0.000 0.850 275 R HN 0.072 nan 8.270 nan 0.000 0.433 276 L N 0.510 121.613 121.223 -0.201 0.000 2.046 276 L HA -0.092 4.212 4.340 -0.060 0.000 0.208 276 L C 2.440 179.177 176.870 -0.222 0.000 1.077 276 L CA 2.088 56.784 54.840 -0.240 0.000 0.747 276 L CB -1.130 40.755 42.059 -0.290 0.000 0.896 276 L HN 0.315 nan 8.230 nan 0.000 0.432 277 A N -0.210 122.454 122.820 -0.259 0.000 1.968 277 A HA -0.170 4.115 4.320 -0.060 0.000 0.217 277 A C 2.365 179.901 177.584 -0.080 0.000 1.169 277 A CA 1.326 53.249 52.037 -0.190 0.000 0.638 277 A CB -0.424 18.425 19.000 -0.252 0.000 0.812 277 A HN 0.536 nan 8.150 nan 0.000 0.446 278 R N -1.012 119.444 120.500 -0.075 0.000 2.161 278 R HA -0.003 4.301 4.340 -0.060 0.000 0.213 278 R C 1.476 177.745 176.300 -0.052 0.000 1.055 278 R CA 1.438 57.514 56.100 -0.041 0.000 0.996 278 R CB -0.276 30.007 30.300 -0.027 0.000 0.901 278 R HN 0.254 nan 8.270 nan 0.000 0.456 279 E N 1.452 121.605 120.200 -0.079 0.000 2.152 279 E HA -0.003 4.311 4.350 -0.060 0.000 0.192 279 E C 1.961 178.511 176.600 -0.082 0.000 0.983 279 E CA 0.855 57.205 56.400 -0.084 0.000 0.818 279 E CB -0.124 29.509 29.700 -0.112 0.000 0.758 279 E HN 0.383 nan 8.360 nan 0.000 0.467 280 L N -0.034 121.143 121.223 -0.077 0.000 2.240 280 L HA -0.061 4.244 4.340 -0.060 0.000 0.211 280 L C 2.150 178.988 176.870 -0.054 0.000 1.106 280 L CA 0.794 55.604 54.840 -0.049 0.000 0.793 280 L CB -0.165 41.931 42.059 0.060 0.000 0.927 280 L HN 0.007 nan 8.230 nan 0.000 0.446 281 K N 0.886 121.274 120.400 -0.020 0.000 2.288 281 K HA -0.185 4.099 4.320 -0.060 0.000 0.201 281 K C 1.987 178.560 176.600 -0.045 0.000 1.048 281 K CA 1.279 57.560 56.287 -0.011 0.000 0.956 281 K CB 0.018 32.527 32.500 0.015 0.000 0.746 281 K HN 0.065 nan 8.250 nan 0.000 0.461 282 K N -0.287 120.080 120.400 -0.055 0.000 2.116 282 K HA 0.050 4.334 4.320 -0.060 0.000 0.203 282 K C 1.680 178.238 176.600 -0.070 0.000 1.052 282 K CA 0.884 57.141 56.287 -0.051 0.000 0.952 282 K CB 0.076 32.549 32.500 -0.045 0.000 0.729 282 K HN 0.158 nan 8.250 nan 0.000 0.446 283 L N 0.515 121.673 121.223 -0.108 0.000 2.307 283 L HA 0.052 4.356 4.340 -0.060 0.000 0.211 283 L C 0.069 176.813 176.870 -0.209 0.000 1.099 283 L CA 0.307 55.070 54.840 -0.129 0.000 0.816 283 L CB 0.213 42.202 42.059 -0.118 0.000 0.952 283 L HN 0.136 nan 8.230 nan 0.000 0.455 284 N N -0.471 118.025 118.700 -0.339 0.000 2.791 284 N HA 0.189 4.893 4.740 -0.060 0.000 0.265 284 N C -2.132 173.201 175.510 -0.296 0.000 1.580 284 N CA -1.000 51.734 53.050 -0.528 0.000 0.809 284 N CB 1.178 38.729 38.487 -1.560 0.000 1.178 284 N HN -0.104 nan 8.380 nan 0.000 0.499 285 P HA -0.156 nan 4.420 nan 0.000 0.221 285 P C 1.214 178.579 177.300 0.108 0.000 1.145 285 P CA 1.314 64.441 63.100 0.044 0.000 0.795 285 P CB 0.079 31.818 31.700 0.064 0.000 0.775 286 H N -4.243 114.836 119.070 0.015 0.000 2.544 286 H HA 0.015 4.536 4.556 -0.059 0.000 0.269 286 H C 0.353 175.825 175.328 0.241 0.000 0.970 286 H CA -0.219 55.889 56.048 0.101 0.000 1.219 286 H CB -1.009 28.807 29.762 0.089 0.000 1.421 286 H HN 0.068 nan 8.280 nan 0.000 0.555 287 W N 4.569 125.609 121.300 -0.433 0.000 2.193 287 W HA 0.062 4.678 4.660 -0.074 0.000 0.338 287 W C 0.901 177.364 176.519 -0.094 0.000 1.310 287 W CA -0.565 56.618 57.345 -0.269 0.000 1.243 287 W CB 0.236 29.554 29.460 -0.236 0.000 1.165 287 W HN 0.327 nan 8.180 nan 0.000 0.566 288 N N 0.701 119.474 118.700 0.122 0.000 2.448 288 N HA 0.289 4.993 4.740 -0.060 0.000 0.274 288 N C 1.119 176.656 175.510 0.044 0.000 1.239 288 N CA 0.139 53.231 53.050 0.070 0.000 0.982 288 N CB -0.244 38.267 38.487 0.040 0.000 1.199 288 N HN 0.445 nan 8.380 nan 0.000 0.576 289 G N 0.171 108.992 108.800 0.034 0.000 2.586 289 G HA2 -0.400 3.524 3.960 -0.060 0.000 0.218 289 G HA3 -0.400 3.524 3.960 -0.060 0.000 0.218 289 G C 1.183 176.093 174.900 0.016 0.000 1.216 289 G CA 1.605 46.722 45.100 0.029 0.000 0.786 289 G HN 0.760 nan 8.290 nan 0.000 0.583 290 E N 0.576 120.763 120.200 -0.022 0.000 2.070 290 E HA -0.189 4.125 4.350 -0.060 0.000 0.197 290 E C 2.334 178.881 176.600 -0.088 0.000 1.004 290 E CA 1.881 58.256 56.400 -0.041 0.000 0.805 290 E CB -0.286 29.380 29.700 -0.057 0.000 0.744 290 E HN 0.434 nan 8.360 nan 0.000 0.451 291 K N -0.538 119.771 120.400 -0.152 0.000 2.057 291 K HA -0.098 4.186 4.320 -0.060 0.000 0.207 291 K C 1.893 178.310 176.600 -0.306 0.000 1.049 291 K CA 1.134 57.221 56.287 -0.334 0.000 0.931 291 K CB -0.325 31.875 32.500 -0.500 0.000 0.714 291 K HN 0.128 nan 8.250 nan 0.000 0.440 292 L N 0.340 121.512 121.223 -0.086 0.000 2.017 292 L HA -0.158 4.146 4.340 -0.060 0.000 0.208 292 L C 2.289 179.141 176.870 -0.029 0.000 1.073 292 L CA 1.784 56.634 54.840 0.017 0.000 0.745 292 L CB -1.500 40.614 42.059 0.092 0.000 0.894 292 L HN 0.303 nan 8.230 nan 0.000 0.432 293 Y N 0.780 121.018 120.300 -0.105 0.000 2.097 293 Y HA -0.274 4.245 4.550 -0.051 0.000 0.282 293 Y C 2.706 178.491 175.900 -0.192 0.000 1.152 293 Y CA 1.741 59.816 58.100 -0.041 0.000 1.136 293 Y CB -0.102 38.331 38.460 -0.046 0.000 0.975 293 Y HN 0.221 nan 8.280 nan 0.000 0.498 294 Q N 0.126 119.698 119.800 -0.380 0.000 2.124 294 Q HA -0.224 4.080 4.340 -0.060 0.000 0.202 294 Q C 2.178 177.763 176.000 -0.692 0.000 0.977 294 Q CA 1.929 57.256 55.803 -0.794 0.000 0.850 294 Q CB -0.357 27.566 28.738 -1.359 0.000 0.901 294 Q HN 0.560 nan 8.270 nan 0.000 0.429 295 E N 0.337 120.259 120.200 -0.464 0.000 2.158 295 E HA -0.009 4.305 4.350 -0.060 0.000 0.191 295 E C 1.736 178.276 176.600 -0.099 0.000 0.982 295 E CA 0.956 57.260 56.400 -0.159 0.000 0.823 295 E CB -0.063 29.590 29.700 -0.079 0.000 0.766 295 E HN 0.314 nan 8.360 nan 0.000 0.468 296 A N 0.667 123.363 122.820 -0.205 0.000 1.897 296 A HA -0.129 4.155 4.320 -0.060 0.000 0.215 296 A C 2.172 179.676 177.584 -0.133 0.000 1.181 296 A CA 1.506 53.399 52.037 -0.241 0.000 0.620 296 A CB -0.498 18.200 19.000 -0.504 0.000 0.821 296 A HN 0.218 nan 8.150 nan 0.000 0.443 297 R N 0.160 120.513 120.500 -0.245 0.000 2.083 297 R HA -0.203 4.101 4.340 -0.060 0.000 0.237 297 R C 2.226 178.429 176.300 -0.161 0.000 1.137 297 R CA 2.149 58.009 56.100 -0.399 0.000 0.951 297 R CB -0.313 29.331 30.300 -1.093 0.000 0.851 297 R HN 0.506 nan 8.270 nan 0.000 0.434 298 K N 0.341 120.673 120.400 -0.113 0.000 2.057 298 K HA -0.130 4.154 4.320 -0.060 0.000 0.207 298 K C 2.083 178.863 176.600 0.301 0.000 1.049 298 K CA 1.787 58.130 56.287 0.092 0.000 0.931 298 K CB -0.124 32.456 32.500 0.134 0.000 0.714 298 K HN 0.256 nan 8.250 nan 0.000 0.440 299 I N 0.932 121.643 120.570 0.236 0.000 2.179 299 I HA -0.288 3.846 4.170 -0.060 0.000 0.242 299 I C 2.312 178.504 176.117 0.125 0.000 1.088 299 I CA 0.702 62.107 61.300 0.176 0.000 1.357 299 I CB -0.223 37.726 38.000 -0.084 0.000 1.051 299 I HN 0.219 nan 8.210 nan 0.000 0.409 300 L N 1.062 122.350 121.223 0.109 0.000 2.131 300 L HA -0.107 4.197 4.340 -0.060 0.000 0.210 300 L C 2.295 179.320 176.870 0.259 0.000 1.092 300 L CA 2.053 56.982 54.840 0.149 0.000 0.759 300 L CB -1.078 41.096 42.059 0.192 0.000 0.903 300 L HN 0.199 nan 8.230 nan 0.000 0.435 301 G N -1.543 107.405 108.800 0.247 0.000 2.408 301 G HA2 -0.173 3.751 3.960 -0.060 0.000 0.217 301 G HA3 -0.173 3.751 3.960 -0.060 0.000 0.217 301 G C 1.603 176.627 174.900 0.207 0.000 1.150 301 G CA 0.623 45.870 45.100 0.246 0.000 0.776 301 G HN 0.574 nan 8.290 nan 0.000 0.542 302 A N 0.516 123.450 122.820 0.190 0.000 1.930 302 A HA 0.081 4.365 4.320 -0.060 0.000 0.217 302 A C 2.126 179.634 177.584 -0.126 0.000 1.175 302 A CA 1.478 53.519 52.037 0.007 0.000 0.627 302 A CB -0.527 18.471 19.000 -0.003 0.000 0.815 302 A HN 0.432 nan 8.150 nan 0.000 0.443 303 F N 0.775 120.659 119.950 -0.110 0.000 2.075 303 F HA -0.167 4.271 4.527 -0.148 0.000 0.297 303 F C 1.967 177.803 175.800 0.059 0.000 1.113 303 F CA 1.929 59.877 58.000 -0.087 0.000 1.218 303 F CB -0.214 38.766 39.000 -0.034 0.000 0.984 303 F HN 0.172 nan 8.300 nan 0.000 0.472 304 I N 0.411 121.223 120.570 0.403 0.000 2.264 304 I HA -0.341 3.793 4.170 -0.060 0.000 0.248 304 I C 2.359 178.679 176.117 0.338 0.000 1.111 304 I CA 1.569 63.150 61.300 0.468 0.000 1.382 304 I CB -0.707 37.554 38.000 0.435 0.000 1.060 304 I HN 0.356 nan 8.210 nan 0.000 0.418 305 Q N 0.502 120.406 119.800 0.173 0.000 2.079 305 Q HA -0.158 4.146 4.340 -0.060 0.000 0.200 305 Q C 2.383 178.444 176.000 0.102 0.000 0.974 305 Q CA 1.418 57.312 55.803 0.152 0.000 0.840 305 Q CB -0.049 28.553 28.738 -0.227 0.000 0.898 305 Q HN 0.553 nan 8.270 nan 0.000 0.430 306 I N 0.414 120.844 120.570 -0.234 0.000 2.202 306 I HA -0.263 3.871 4.170 -0.060 0.000 0.242 306 I C 2.200 178.254 176.117 -0.105 0.000 1.091 306 I CA 1.079 62.202 61.300 -0.295 0.000 1.368 306 I CB -0.169 37.445 38.000 -0.643 0.000 1.058 306 I HN 0.172 nan 8.210 nan 0.000 0.410 307 I N 0.278 120.717 120.570 -0.218 0.000 2.286 307 I HA -0.265 3.870 4.170 -0.060 0.000 0.248 307 I C 2.504 178.626 176.117 0.009 0.000 1.115 307 I CA 1.400 62.568 61.300 -0.220 0.000 1.392 307 I CB -0.427 37.234 38.000 -0.564 0.000 1.065 307 I HN 0.238 nan 8.210 nan 0.000 0.418 308 T N 0.530 115.279 114.554 0.325 0.000 2.674 308 T HA -0.147 4.167 4.350 -0.060 0.000 0.265 308 T C 1.590 176.459 174.700 0.282 0.000 1.039 308 T CA 1.636 64.026 62.100 0.483 0.000 1.150 308 T CB -0.309 68.936 68.868 0.629 0.000 0.864 308 T HN 0.135 nan 8.240 nan 0.000 0.427 309 F N 0.707 120.793 119.950 0.227 0.000 2.335 309 F HA 0.241 4.730 4.527 -0.063 0.000 0.296 309 F C 2.534 178.419 175.800 0.142 0.000 1.091 309 F CA 0.423 58.555 58.000 0.219 0.000 1.399 309 F CB -0.147 39.109 39.000 0.426 0.000 1.067 309 F HN -0.049 nan 8.300 nan 0.000 0.520 310 R N 0.134 120.792 120.500 0.263 0.000 2.075 310 R HA -0.056 4.248 4.340 -0.060 0.000 0.220 310 R C 1.189 177.513 176.300 0.040 0.000 1.118 310 R CA 1.619 57.808 56.100 0.148 0.000 0.986 310 R CB -0.074 30.291 30.300 0.109 0.000 0.884 310 R HN 0.115 nan 8.270 nan 0.000 0.439 311 D N -0.975 119.408 120.400 -0.029 0.000 2.323 311 D HA -0.069 4.535 4.640 -0.060 0.000 0.218 311 D C 1.345 177.443 176.300 -0.336 0.000 0.973 311 D CA 0.635 54.553 54.000 -0.137 0.000 0.890 311 D CB -0.184 40.557 40.800 -0.098 0.000 1.011 311 D HN 0.185 nan 8.370 nan 0.000 0.499 312 Y N 1.775 121.794 120.300 -0.468 0.000 2.190 312 Y HA 0.096 4.609 4.550 -0.061 0.000 0.290 312 Y C 2.179 177.963 175.900 -0.194 0.000 1.115 312 Y CA 0.890 58.717 58.100 -0.456 0.000 1.107 312 Y CB -0.477 37.834 38.460 -0.247 0.000 1.033 312 Y HN -0.232 nan 8.280 nan 0.000 0.502 313 L N 0.534 121.579 121.223 -0.296 0.000 2.013 313 L HA -0.206 4.098 4.340 -0.060 0.000 0.212 313 L C -0.484 176.207 176.870 -0.298 0.000 1.073 313 L CA 1.831 56.417 54.840 -0.423 0.000 0.753 313 L CB -1.950 39.806 42.059 -0.506 0.000 0.890 313 L HN 0.242 nan 8.230 nan 0.000 0.432 314 P HA -0.177 nan 4.420 nan 0.000 0.219 314 P C 1.555 178.765 177.300 -0.150 0.000 1.146 314 P CA 1.409 64.433 63.100 -0.127 0.000 0.808 314 P CB -0.107 31.547 31.700 -0.077 0.000 0.779 315 I N -5.592 114.858 120.570 -0.200 0.000 3.883 315 I HA 0.081 4.215 4.170 -0.060 0.000 0.326 315 I C 1.105 177.124 176.117 -0.164 0.000 1.283 315 I CA 0.270 61.451 61.300 -0.197 0.000 1.161 315 I CB -0.131 37.721 38.000 -0.246 0.000 1.012 315 I HN -0.231 nan 8.210 nan 0.000 0.421 316 V N 0.695 120.493 119.914 -0.194 0.000 2.521 316 V HA 0.003 4.087 4.120 -0.060 0.000 0.239 316 V C 2.163 178.150 176.094 -0.177 0.000 1.053 316 V CA 0.839 63.042 62.300 -0.162 0.000 1.073 316 V CB -0.087 31.540 31.823 -0.325 0.000 0.746 316 V HN 0.291 nan 8.190 nan 0.000 0.476 317 L N 0.411 121.535 121.223 -0.166 0.000 2.313 317 L HA 0.320 4.624 4.340 -0.060 0.000 0.214 317 L C 1.715 178.559 176.870 -0.043 0.000 1.119 317 L CA 1.580 56.367 54.840 -0.088 0.000 0.809 317 L CB -1.703 40.333 42.059 -0.040 0.000 0.933 317 L HN 0.511 nan 8.230 nan 0.000 0.449 318 G N 0.133 108.893 108.800 -0.066 0.000 2.611 318 G HA2 -0.421 3.503 3.960 -0.060 0.000 0.301 318 G HA3 -0.421 3.503 3.960 -0.060 0.000 0.301 318 G C 1.085 175.974 174.900 -0.019 0.000 1.233 318 G CA 1.138 46.209 45.100 -0.049 0.000 0.993 318 G HN 0.434 nan 8.290 nan 0.000 0.553 319 S N 0.277 115.971 115.700 -0.010 0.000 2.555 319 S HA 0.089 4.523 4.470 -0.060 0.000 0.230 319 S C 1.525 176.134 174.600 0.016 0.000 0.978 319 S CA 1.767 59.965 58.200 -0.003 0.000 0.934 319 S CB 0.145 63.340 63.200 -0.009 0.000 0.766 319 S HN 0.598 nan 8.310 nan 0.000 0.533 320 E N 0.567 120.802 120.200 0.059 0.000 2.442 320 E HA 0.109 4.423 4.350 -0.060 0.000 0.195 320 E C 1.493 178.201 176.600 0.181 0.000 1.030 320 E CA 0.165 56.648 56.400 0.138 0.000 0.869 320 E CB -0.249 29.620 29.700 0.283 0.000 0.857 320 E HN 0.569 nan 8.360 nan 0.000 0.505 321 M N 1.266 120.931 119.600 0.107 0.000 2.073 321 M HA -0.261 4.183 4.480 -0.060 0.000 0.258 321 M C 1.987 178.339 176.300 0.086 0.000 1.070 321 M CA 1.884 57.244 55.300 0.100 0.000 1.103 321 M CB -0.174 32.446 32.600 0.033 0.000 1.321 321 M HN -0.061 nan 8.290 nan 0.000 0.405 322 Q N -0.711 119.104 119.800 0.024 0.000 2.226 322 Q HA -0.223 4.081 4.340 -0.060 0.000 0.204 322 Q C 2.111 178.061 176.000 -0.084 0.000 0.975 322 Q CA 1.620 57.418 55.803 -0.009 0.000 0.866 322 Q CB -0.249 28.475 28.738 -0.024 0.000 0.915 322 Q HN 0.601 nan 8.270 nan 0.000 0.440 323 K N -0.322 119.966 120.400 -0.187 0.000 2.148 323 K HA -0.159 4.125 4.320 -0.060 0.000 0.204 323 K C 0.965 177.181 176.600 -0.639 0.000 1.050 323 K CA 1.207 57.206 56.287 -0.480 0.000 0.942 323 K CB 0.116 32.202 32.500 -0.689 0.000 0.724 323 K HN 0.226 nan 8.250 nan 0.000 0.446 324 W N -0.139 121.174 121.300 0.022 0.000 2.915 324 W HA 0.329 4.951 4.660 -0.062 0.000 0.276 324 W C 0.092 176.647 176.519 0.060 0.000 1.215 324 W CA -0.490 56.877 57.345 0.037 0.000 1.514 324 W CB 0.760 30.254 29.460 0.056 0.000 1.017 324 W HN -0.196 nan 8.180 nan 0.000 0.598 325 I N 2.836 123.547 120.570 0.235 0.000 2.750 325 I HA 0.199 4.333 4.170 -0.060 0.000 0.279 325 I C -2.061 174.144 176.117 0.146 0.000 1.206 325 I CA -1.861 59.567 61.300 0.212 0.000 1.101 325 I CB 0.497 38.646 38.000 0.248 0.000 1.431 325 I HN -0.433 nan 8.210 nan 0.000 0.551 326 P HA 0.225 nan 4.420 nan 0.000 0.271 326 P C -2.503 174.859 177.300 0.103 0.000 1.244 326 P CA -1.057 62.083 63.100 0.066 0.000 0.793 326 P CB -0.483 31.233 31.700 0.026 0.000 0.984 327 P HA 0.002 nan 4.420 nan 0.000 0.267 327 P C -0.453 176.930 177.300 0.139 0.000 1.200 327 P CA 0.206 63.382 63.100 0.126 0.000 0.772 327 P CB -0.057 31.695 31.700 0.088 0.000 0.855 328 Y N 2.636 122.955 120.300 0.032 0.000 2.632 328 Y HA -0.038 4.479 4.550 -0.054 0.000 0.329 328 Y C 1.276 177.167 175.900 -0.014 0.000 1.174 328 Y CA 0.744 58.836 58.100 -0.014 0.000 1.469 328 Y CB 0.375 38.831 38.460 -0.007 0.000 1.242 328 Y HN 0.374 nan 8.280 nan 0.000 0.540 329 Q N 4.588 124.125 119.800 -0.439 0.000 2.247 329 Q HA 0.307 4.611 4.340 -0.060 0.000 0.211 329 Q C 0.616 176.266 176.000 -0.583 0.000 0.861 329 Q CA 0.573 56.143 55.803 -0.389 0.000 0.949 329 Q CB 0.806 29.412 28.738 -0.221 0.000 1.115 329 Q HN 1.020 nan 8.270 nan 0.000 0.507 330 G N 1.111 109.169 108.800 -1.236 0.000 2.479 330 G HA2 -0.217 3.708 3.960 -0.060 0.000 0.686 330 G HA3 -0.217 3.708 3.960 -0.060 0.000 0.686 330 G C -1.481 173.209 174.900 -0.351 0.000 1.295 330 G CA -0.896 43.709 45.100 -0.826 0.000 0.922 330 G HN 0.122 nan 8.290 nan 0.000 0.582 331 Y N 1.698 121.923 120.300 -0.125 0.000 2.511 331 Y HA 0.549 5.065 4.550 -0.058 0.000 0.332 331 Y C 0.326 176.200 175.900 -0.045 0.000 1.177 331 Y CA -0.503 57.598 58.100 0.001 0.000 1.422 331 Y CB 0.955 39.431 38.460 0.027 0.000 1.271 331 Y HN 0.640 nan 8.280 nan 0.000 0.550 332 N N 5.411 123.813 118.700 -0.496 0.000 2.524 332 N HA 0.085 4.789 4.740 -0.060 0.000 0.261 332 N C 0.199 175.247 175.510 -0.770 0.000 0.998 332 N CA -0.332 52.402 53.050 -0.526 0.000 0.915 332 N CB 0.267 38.618 38.487 -0.227 0.000 1.187 332 N HN 0.942 nan 8.380 nan 0.000 0.507 333 N N 1.141 119.335 118.700 -0.842 0.000 2.520 333 N HA -0.083 4.621 4.740 -0.060 0.000 0.185 333 N C 0.239 175.638 175.510 -0.185 0.000 1.068 333 N CA 0.287 53.019 53.050 -0.529 0.000 0.911 333 N CB 0.220 38.528 38.487 -0.298 0.000 0.961 333 N HN 0.144 nan 8.380 nan 0.000 0.446 334 S N 0.244 115.843 115.700 -0.167 0.000 2.558 334 S HA 0.114 4.548 4.470 -0.060 0.000 0.217 334 S C 0.546 175.124 174.600 -0.036 0.000 0.975 334 S CA -0.259 57.894 58.200 -0.077 0.000 0.912 334 S CB 0.337 63.489 63.200 -0.079 0.000 0.776 334 S HN 0.121 nan 8.310 nan 0.000 0.526 335 V N 3.191 123.086 119.914 -0.032 0.000 2.461 335 V HA 0.171 4.255 4.120 -0.060 0.000 0.275 335 V C 0.033 176.178 176.094 0.085 0.000 1.047 335 V CA -0.847 61.467 62.300 0.023 0.000 0.955 335 V CB 1.202 33.041 31.823 0.027 0.000 0.988 335 V HN 0.179 nan 8.190 nan 0.000 0.471 336 D N 7.952 128.406 120.400 0.091 0.000 2.346 336 D HA 0.152 4.756 4.640 -0.060 0.000 0.260 336 D C -1.234 175.150 176.300 0.141 0.000 1.252 336 D CA -1.813 52.264 54.000 0.128 0.000 0.895 336 D CB 1.455 42.337 40.800 0.136 0.000 1.097 336 D HN 0.303 nan 8.370 nan 0.000 0.489 337 P HA 0.032 nan 4.420 nan 0.000 0.255 337 P C 0.042 177.313 177.300 -0.048 0.000 1.248 337 P CA -0.093 63.062 63.100 0.093 0.000 0.807 337 P CB 0.399 32.226 31.700 0.212 0.000 1.150 338 R N 0.370 120.870 120.500 -0.000 0.000 2.623 338 R HA 0.225 4.529 4.340 -0.060 0.000 0.271 338 R C 0.452 176.713 176.300 -0.065 0.000 1.043 338 R CA -0.378 55.696 56.100 -0.042 0.000 1.083 338 R CB 0.112 30.435 30.300 0.039 0.000 0.974 338 R HN 0.073 nan 8.270 nan 0.000 0.436 339 I N 1.930 122.418 120.570 -0.136 0.000 2.496 339 I HA -0.051 4.083 4.170 -0.060 0.000 0.285 339 I C 0.724 176.730 176.117 -0.185 0.000 1.080 339 I CA 0.587 61.759 61.300 -0.213 0.000 1.404 339 I CB 1.140 39.023 38.000 -0.196 0.000 1.403 339 I HN 0.660 nan 8.210 nan 0.000 0.539 340 S N 5.006 120.484 115.700 -0.370 0.000 2.601 340 S HA 0.195 4.629 4.470 -0.060 0.000 0.271 340 S C 1.013 175.450 174.600 -0.272 0.000 1.305 340 S CA -0.691 57.191 58.200 -0.529 0.000 1.022 340 S CB 1.132 63.394 63.200 -1.563 0.000 0.940 340 S HN 0.690 nan 8.310 nan 0.000 0.525 341 N N 0.859 119.472 118.700 -0.145 0.000 2.069 341 N HA -0.143 4.561 4.740 -0.060 0.000 0.191 341 N C 1.721 177.276 175.510 0.075 0.000 1.031 341 N CA 1.594 54.685 53.050 0.069 0.000 0.852 341 N CB -0.674 37.932 38.487 0.197 0.000 1.018 341 N HN 0.561 nan 8.380 nan 0.000 0.423 342 V N 0.823 120.682 119.914 -0.091 0.000 2.490 342 V HA -0.195 3.889 4.120 -0.060 0.000 0.250 342 V C 2.078 178.075 176.094 -0.162 0.000 1.061 342 V CA 1.420 63.617 62.300 -0.171 0.000 1.064 342 V CB -0.761 30.583 31.823 -0.799 0.000 0.670 342 V HN 0.266 nan 8.190 nan 0.000 0.461 343 F N 2.022 121.738 119.950 -0.390 0.000 2.120 343 F HA -0.228 4.262 4.527 -0.061 0.000 0.300 343 F C 2.662 178.391 175.800 -0.118 0.000 1.095 343 F CA 2.438 60.275 58.000 -0.271 0.000 1.249 343 F CB -0.813 37.986 39.000 -0.335 0.000 0.995 343 F HN 0.392 nan 8.300 nan 0.000 0.480 344 T N -2.369 112.106 114.554 -0.132 0.000 3.025 344 T HA -0.171 4.143 4.350 -0.060 0.000 0.270 344 T C 1.641 176.009 174.700 -0.553 0.000 1.126 344 T CA 1.361 63.269 62.100 -0.320 0.000 1.105 344 T CB -0.985 67.676 68.868 -0.344 0.000 0.884 344 T HN 0.314 nan 8.240 nan 0.000 0.522 345 F N 0.898 120.776 119.950 -0.120 0.000 2.500 345 F HA 0.543 5.035 4.527 -0.059 0.000 0.285 345 F C 2.804 178.622 175.800 0.030 0.000 1.088 345 F CA 0.076 58.052 58.000 -0.040 0.000 1.432 345 F CB -0.476 38.510 39.000 -0.024 0.000 1.131 345 F HN 0.187 nan 8.300 nan 0.000 0.582 346 A N -0.117 122.735 122.820 0.054 0.000 1.972 346 A HA -0.199 4.085 4.320 -0.060 0.000 0.219 346 A C 1.890 179.546 177.584 0.119 0.000 1.169 346 A CA 1.127 53.184 52.037 0.033 0.000 0.635 346 A CB -1.054 17.886 19.000 -0.100 0.000 0.810 346 A HN 0.373 nan 8.150 nan 0.000 0.446 347 F N 0.801 120.541 119.950 -0.350 0.000 2.748 347 F HA 0.089 4.579 4.527 -0.063 0.000 0.299 347 F C 1.774 177.382 175.800 -0.321 0.000 1.154 347 F CA 0.152 57.951 58.000 -0.335 0.000 1.446 347 F CB -0.417 38.162 39.000 -0.701 0.000 1.112 347 F HN 0.210 nan 8.300 nan 0.000 0.584 348 R N -0.141 120.334 120.500 -0.042 0.000 2.328 348 R HA -0.102 4.202 4.340 -0.060 0.000 0.200 348 R C 1.877 178.165 176.300 -0.020 0.000 0.983 348 R CA 0.464 56.417 56.100 -0.245 0.000 1.062 348 R CB -0.817 29.424 30.300 -0.099 0.000 0.956 348 R HN 0.398 nan 8.270 nan 0.000 0.479 349 F N -1.198 118.803 119.950 0.085 0.000 2.307 349 F HA 0.032 4.522 4.527 -0.062 0.000 0.301 349 F C 1.897 177.742 175.800 0.075 0.000 1.076 349 F CA 0.837 58.881 58.000 0.074 0.000 1.383 349 F CB -0.821 38.217 39.000 0.063 0.000 1.055 349 F HN -0.129 nan 8.300 nan 0.000 0.526 350 G N -0.053 108.249 108.800 -0.829 0.000 2.462 350 G HA2 -0.253 3.671 3.960 -0.060 0.000 0.220 350 G HA3 -0.253 3.671 3.960 -0.060 0.000 0.220 350 G C 1.245 176.100 174.900 -0.075 0.000 1.121 350 G CA 1.047 45.793 45.100 -0.590 0.000 0.758 350 G HN 0.631 nan 8.290 nan 0.000 0.559 351 H N -0.240 118.846 119.070 0.026 0.000 2.456 351 H HA 0.066 4.586 4.556 -0.060 0.000 0.296 351 H C 2.290 177.737 175.328 0.199 0.000 1.079 351 H CA 0.754 56.885 56.048 0.138 0.000 1.322 351 H CB 0.004 29.911 29.762 0.242 0.000 1.388 351 H HN 0.354 nan 8.280 nan 0.000 0.538 352 M N 0.127 119.919 119.600 0.321 0.000 2.561 352 M HA -0.002 4.442 4.480 -0.060 0.000 0.238 352 M C 0.695 177.131 176.300 0.226 0.000 1.131 352 M CA 0.857 56.316 55.300 0.264 0.000 1.046 352 M CB 0.372 33.091 32.600 0.198 0.000 1.532 352 M HN 0.279 nan 8.290 nan 0.000 0.497 353 E N 0.251 120.579 120.200 0.213 0.000 2.498 353 E HA 0.127 4.441 4.350 -0.060 0.000 0.203 353 E C -0.229 176.481 176.600 0.183 0.000 1.013 353 E CA -0.140 56.385 56.400 0.208 0.000 0.927 353 E CB 0.968 30.792 29.700 0.207 0.000 1.012 353 E HN 0.164 nan 8.360 nan 0.000 0.482 354 V N 4.329 124.351 119.914 0.181 0.000 2.406 354 V HA 0.188 4.272 4.120 -0.060 0.000 0.272 354 V C -1.957 174.240 176.094 0.171 0.000 1.043 354 V CA -1.615 60.782 62.300 0.162 0.000 0.915 354 V CB 0.760 32.679 31.823 0.161 0.000 0.988 354 V HN 0.045 nan 8.190 nan 0.000 0.466 355 P HA 0.229 nan 4.420 nan 0.000 0.279 355 P C 0.606 177.978 177.300 0.121 0.000 1.276 355 P CA -0.515 62.671 63.100 0.143 0.000 0.801 355 P CB 0.994 32.767 31.700 0.122 0.000 1.127 356 S N -1.958 113.811 115.700 0.114 0.000 2.527 356 S HA 0.060 4.494 4.470 -0.060 0.000 0.222 356 S C 0.817 175.446 174.600 0.048 0.000 0.985 356 S CA 0.480 58.732 58.200 0.087 0.000 0.921 356 S CB -1.081 62.170 63.200 0.086 0.000 0.772 356 S HN 0.750 nan 8.310 nan 0.000 0.529 357 T N -1.512 113.066 114.554 0.041 0.000 2.896 357 T HA 0.724 5.038 4.350 -0.060 0.000 0.297 357 T C -1.044 173.660 174.700 0.005 0.000 1.108 357 T CA -0.800 61.306 62.100 0.010 0.000 1.004 357 T CB 1.829 70.708 68.868 0.018 0.000 1.159 357 T HN -0.028 nan 8.240 nan 0.000 0.499 358 V N 1.743 121.643 119.914 -0.023 0.000 2.540 358 V HA 0.707 4.791 4.120 -0.060 0.000 0.302 358 V C -0.162 175.920 176.094 -0.021 0.000 1.035 358 V CA -0.656 61.629 62.300 -0.024 0.000 0.873 358 V CB 1.996 33.786 31.823 -0.056 0.000 0.992 358 V HN 1.136 nan 8.190 nan 0.000 0.428 359 S N 3.514 119.210 115.700 -0.006 0.000 2.568 359 S HA 0.767 5.201 4.470 -0.060 0.000 0.302 359 S C -0.588 173.996 174.600 -0.026 0.000 1.082 359 S CA -0.870 57.331 58.200 0.002 0.000 1.009 359 S CB 1.785 65.001 63.200 0.026 0.000 1.069 359 S HN 0.678 nan 8.310 nan 0.000 0.500 360 R N 1.274 121.766 120.500 -0.013 0.000 2.387 360 R HA 0.656 4.961 4.340 -0.060 0.000 0.314 360 R C -1.091 175.203 176.300 -0.011 0.000 0.958 360 R CA -0.244 55.806 56.100 -0.083 0.000 0.846 360 R CB 0.750 30.986 30.300 -0.107 0.000 1.147 360 R HN 0.461 nan 8.270 nan 0.000 0.447 361 L N 2.303 123.448 121.223 -0.131 0.000 2.342 361 L HA 0.490 4.794 4.340 -0.060 0.000 0.271 361 L C -0.010 176.775 176.870 -0.143 0.000 1.008 361 L CA -1.168 53.614 54.840 -0.097 0.000 0.818 361 L CB 1.768 43.709 42.059 -0.196 0.000 1.296 361 L HN 0.689 nan 8.230 nan 0.000 0.427 362 D N 0.015 120.445 120.400 0.050 0.000 2.440 362 D HA 0.028 4.632 4.640 -0.060 0.000 0.269 362 D C 0.666 176.885 176.300 -0.135 0.000 1.249 362 D CA -0.332 53.756 54.000 0.147 0.000 1.055 362 D CB 0.458 41.417 40.800 0.265 0.000 1.104 362 D HN 0.536 nan 8.370 nan 0.000 0.561 363 E N -1.027 119.134 120.200 -0.065 0.000 2.265 363 E HA -0.156 4.158 4.350 -0.060 0.000 0.196 363 E C 0.794 177.333 176.600 -0.101 0.000 0.996 363 E CA 0.900 57.231 56.400 -0.115 0.000 0.832 363 E CB -0.484 29.199 29.700 -0.028 0.000 0.756 363 E HN 0.469 nan 8.360 nan 0.000 0.491 364 N N -0.477 118.183 118.700 -0.066 0.000 2.270 364 N HA 0.048 4.752 4.740 -0.060 0.000 0.198 364 N C -0.693 174.703 175.510 -0.191 0.000 1.117 364 N CA -0.146 52.893 53.050 -0.019 0.000 0.845 364 N CB 0.292 38.828 38.487 0.080 0.000 0.980 364 N HN 0.096 nan 8.380 nan 0.000 0.486 365 Y N -0.038 119.999 120.300 -0.439 0.000 4.490 365 Y HA -0.281 4.232 4.550 -0.062 0.000 0.233 365 Y C -0.017 175.749 175.900 -0.224 0.000 1.101 365 Y CA 0.357 58.177 58.100 -0.467 0.000 2.010 365 Y CB -1.767 36.094 38.460 -0.999 0.000 1.622 365 Y HN 0.254 nan 8.280 nan 0.000 0.675 366 Q N 0.006 119.801 119.800 -0.009 0.000 2.204 366 Q HA 0.431 4.735 4.340 -0.060 0.000 0.254 366 Q C -2.252 173.778 176.000 0.049 0.000 0.981 366 Q CA -2.050 53.775 55.803 0.036 0.000 0.897 366 Q CB 0.760 29.525 28.738 0.045 0.000 1.273 366 Q HN -0.086 nan 8.270 nan 0.000 0.464 367 P HA -0.124 nan 4.420 nan 0.000 0.263 367 P C -0.960 176.422 177.300 0.137 0.000 1.175 367 P CA 0.576 63.728 63.100 0.085 0.000 0.761 367 P CB 0.215 31.948 31.700 0.056 0.000 0.794 368 W N 5.475 126.749 121.300 -0.043 0.000 2.295 368 W HA 0.500 5.125 4.660 -0.057 0.000 0.333 368 W C 0.428 176.932 176.519 -0.024 0.000 0.990 368 W CA 0.935 58.255 57.345 -0.041 0.000 1.453 368 W CB 0.125 29.550 29.460 -0.057 0.000 1.263 368 W HN 0.803 nan 8.180 nan 0.000 0.380 369 G N 5.531 114.181 108.800 -0.250 0.000 2.660 369 G HA2 -0.235 3.689 3.960 -0.060 0.000 0.247 369 G HA3 -0.235 3.689 3.960 -0.060 0.000 0.247 369 G C -1.988 172.856 174.900 -0.094 0.000 1.328 369 G CA -0.364 44.574 45.100 -0.270 0.000 0.884 369 G HN 0.313 nan 8.290 nan 0.000 0.531 370 P HA 0.204 nan 4.420 nan 0.000 0.228 370 P C 0.555 177.854 177.300 -0.002 0.000 1.166 370 P CA 1.012 64.093 63.100 -0.032 0.000 0.812 370 P CB 0.291 31.969 31.700 -0.036 0.000 0.857 371 E N -0.107 120.100 120.200 0.011 0.000 2.947 371 E HA 0.424 4.738 4.350 -0.060 0.000 0.229 371 E C 0.834 177.469 176.600 0.058 0.000 1.158 371 E CA -0.352 56.066 56.400 0.029 0.000 1.441 371 E CB 0.453 30.172 29.700 0.031 0.000 1.414 371 E HN 0.081 nan 8.360 nan 0.000 0.432 372 A N 1.408 124.270 122.820 0.070 0.000 1.929 372 A HA -0.119 4.165 4.320 -0.060 0.000 0.216 372 A C 1.198 178.819 177.584 0.062 0.000 1.176 372 A CA 0.748 52.851 52.037 0.111 0.000 0.628 372 A CB 0.055 19.129 19.000 0.123 0.000 0.816 372 A HN 0.347 nan 8.150 nan 0.000 0.444 373 E N 0.211 120.433 120.200 0.036 0.000 2.109 373 E HA 0.537 4.851 4.350 -0.060 0.000 0.278 373 E C -1.318 175.279 176.600 -0.005 0.000 0.954 373 E CA -0.394 56.016 56.400 0.017 0.000 0.779 373 E CB 0.435 30.149 29.700 0.024 0.000 1.093 373 E HN 0.395 nan 8.360 nan 0.000 0.401 374 L N 5.616 126.819 121.223 -0.033 0.000 2.333 374 L HA 0.547 4.851 4.340 -0.060 0.000 0.269 374 L C -2.270 174.546 176.870 -0.091 0.000 1.010 374 L CA -2.648 52.148 54.840 -0.072 0.000 0.818 374 L CB 1.868 43.860 42.059 -0.111 0.000 1.306 374 L HN 0.512 nan 8.230 nan 0.000 0.430 375 P HA 0.060 nan 4.420 nan 0.000 0.276 375 P C 0.774 177.944 177.300 -0.217 0.000 1.230 375 P CA -0.328 62.703 63.100 -0.116 0.000 0.776 375 P CB 0.854 32.497 31.700 -0.095 0.000 0.888 376 L N 3.914 125.047 121.223 -0.150 0.000 2.021 376 L HA -0.261 4.043 4.340 -0.060 0.000 0.215 376 L C 2.306 178.837 176.870 -0.565 0.000 1.074 376 L CA 2.143 56.827 54.840 -0.260 0.000 0.760 376 L CB -0.774 41.216 42.059 -0.115 0.000 0.889 376 L HN 0.679 nan 8.230 nan 0.000 0.433 377 H N -1.137 117.669 119.070 -0.440 0.000 2.489 377 H HA -0.141 4.379 4.556 -0.060 0.000 0.295 377 H C 1.664 176.788 175.328 -0.340 0.000 1.082 377 H CA 1.631 57.383 56.048 -0.493 0.000 1.295 377 H CB -0.629 29.161 29.762 0.047 0.000 1.380 377 H HN 0.492 nan 8.280 nan 0.000 0.548 378 T N -1.175 112.951 114.554 -0.713 0.000 3.148 378 T HA 0.163 4.477 4.350 -0.060 0.000 0.253 378 T C 1.740 176.274 174.700 -0.276 0.000 1.134 378 T CA 0.066 61.886 62.100 -0.466 0.000 1.051 378 T CB -0.282 68.328 68.868 -0.430 0.000 0.959 378 T HN 0.348 nan 8.240 nan 0.000 0.525 379 L N -0.435 120.572 121.223 -0.360 0.000 2.693 379 L HA 0.461 4.765 4.340 -0.060 0.000 0.235 379 L C -0.286 176.512 176.870 -0.120 0.000 1.127 379 L CA -0.629 54.058 54.840 -0.255 0.000 0.914 379 L CB -0.024 41.880 42.059 -0.257 0.000 1.193 379 L HN 0.128 nan 8.230 nan 0.000 0.502 380 F N 0.473 120.454 119.950 0.051 0.000 2.543 380 F HA 0.160 4.650 4.527 -0.061 0.000 0.375 380 F C 0.759 176.600 175.800 0.068 0.000 1.075 380 F CA -0.702 57.317 58.000 0.031 0.000 1.225 380 F CB -0.364 38.767 39.000 0.219 0.000 1.099 380 F HN -0.045 nan 8.300 nan 0.000 0.561 381 F N 0.481 120.554 119.950 0.207 0.000 3.100 381 F HA -0.325 4.167 4.527 -0.059 0.000 0.283 381 F C 0.605 176.421 175.800 0.026 0.000 0.900 381 F CA 0.267 58.321 58.000 0.090 0.000 1.010 381 F CB -1.443 37.601 39.000 0.073 0.000 1.029 381 F HN 0.481 nan 8.300 nan 0.000 0.637 382 N N 0.677 119.431 118.700 0.089 0.000 2.457 382 N HA 0.271 4.975 4.740 -0.060 0.000 0.250 382 N C 0.988 176.468 175.510 -0.051 0.000 0.982 382 N CA 0.744 53.788 53.050 -0.011 0.000 0.941 382 N CB 1.124 39.514 38.487 -0.162 0.000 1.120 382 N HN 0.266 nan 8.380 nan 0.000 0.505 383 T N -0.108 114.424 114.554 -0.036 0.000 2.990 383 T HA 0.018 4.332 4.350 -0.060 0.000 0.249 383 T C 1.844 176.531 174.700 -0.021 0.000 1.039 383 T CA -0.434 61.613 62.100 -0.089 0.000 1.036 383 T CB -0.302 68.341 68.868 -0.375 0.000 0.994 383 T HN 0.672 nan 8.240 nan 0.000 0.489 384 W N 2.662 123.917 121.300 -0.074 0.000 2.363 384 W HA -0.013 4.612 4.660 -0.059 0.000 0.296 384 W C 1.493 178.006 176.519 -0.010 0.000 1.212 384 W CA 0.228 57.542 57.345 -0.052 0.000 1.260 384 W CB -0.694 28.729 29.460 -0.061 0.000 1.131 384 W HN 0.065 nan 8.180 nan 0.000 0.530 385 R N 0.952 121.077 120.500 -0.624 0.000 2.193 385 R HA -0.070 4.234 4.340 -0.060 0.000 0.229 385 R C 2.076 178.257 176.300 -0.197 0.000 1.110 385 R CA 1.332 57.054 56.100 -0.630 0.000 0.988 385 R CB -0.493 29.335 30.300 -0.785 0.000 0.871 385 R HN 0.430 nan 8.270 nan 0.000 0.458 386 I N -0.185 120.326 120.570 -0.099 0.000 2.270 386 I HA -0.182 3.952 4.170 -0.060 0.000 0.239 386 I C 1.834 177.965 176.117 0.024 0.000 1.080 386 I CA 0.753 62.047 61.300 -0.011 0.000 1.383 386 I CB -0.191 37.842 38.000 0.054 0.000 1.097 386 I HN -0.056 nan 8.210 nan 0.000 0.420 387 I N 0.834 121.397 120.570 -0.012 0.000 2.361 387 I HA -0.232 3.902 4.170 -0.060 0.000 0.251 387 I C 1.959 178.158 176.117 0.138 0.000 1.133 387 I CA 1.743 63.030 61.300 -0.021 0.000 1.413 387 I CB -0.324 37.682 38.000 0.010 0.000 1.073 387 I HN 0.095 nan 8.210 nan 0.000 0.424 388 K N -1.014 119.502 120.400 0.193 0.000 2.373 388 K HA 0.116 4.400 4.320 -0.060 0.000 0.200 388 K C 0.146 176.907 176.600 0.267 0.000 1.054 388 K CA 0.157 56.593 56.287 0.248 0.000 1.065 388 K CB 0.639 33.331 32.500 0.321 0.000 0.886 388 K HN -0.030 nan 8.250 nan 0.000 0.546 389 D N 0.064 120.596 120.400 0.220 0.000 2.980 389 D HA 0.199 4.803 4.640 -0.060 0.000 0.333 389 D C 0.318 176.780 176.300 0.269 0.000 1.356 389 D CA 0.149 54.316 54.000 0.279 0.000 0.847 389 D CB 0.715 41.615 40.800 0.165 0.000 1.122 389 D HN 0.289 nan 8.370 nan 0.000 0.475 390 G N -0.390 108.569 108.800 0.265 0.000 2.184 390 G HA2 0.068 3.992 3.960 -0.060 0.000 0.206 390 G HA3 0.068 3.992 3.960 -0.060 0.000 0.206 390 G C 0.874 175.800 174.900 0.043 0.000 0.995 390 G CA 0.064 45.239 45.100 0.125 0.000 0.651 390 G HN 1.020 nan 8.290 nan 0.000 0.511 391 G N -0.247 108.625 108.800 0.119 0.000 2.642 391 G HA2 0.000 3.925 3.960 -0.060 0.000 0.231 391 G HA3 0.000 3.925 3.960 -0.060 0.000 0.231 391 G C 0.975 175.898 174.900 0.039 0.000 1.338 391 G CA 0.697 45.909 45.100 0.188 0.000 0.883 391 G HN 1.743 nan 8.290 nan 0.000 0.570 392 I N -2.777 117.815 120.570 0.037 0.000 3.783 392 I HA 0.257 4.391 4.170 -0.060 0.000 0.310 392 I C 1.545 177.592 176.117 -0.115 0.000 1.274 392 I CA 1.308 62.584 61.300 -0.041 0.000 1.294 392 I CB -0.120 37.870 38.000 -0.017 0.000 1.051 392 I HN 0.285 nan 8.210 nan 0.000 0.435 393 D N 3.060 123.380 120.400 -0.133 0.000 2.104 393 D HA -0.110 4.494 4.640 -0.060 0.000 0.194 393 D C -0.374 175.763 176.300 -0.273 0.000 0.994 393 D CA 1.681 55.574 54.000 -0.178 0.000 0.830 393 D CB -1.663 39.042 40.800 -0.158 0.000 0.959 393 D HN 0.347 nan 8.370 nan 0.000 0.452 394 P HA -0.070 nan 4.420 nan 0.000 0.216 394 P C 1.605 178.712 177.300 -0.321 0.000 1.150 394 P CA 0.835 63.622 63.100 -0.522 0.000 0.837 394 P CB 0.011 31.116 31.700 -0.992 0.000 0.786 395 L N -1.634 119.442 121.223 -0.244 0.000 2.109 395 L HA -0.091 4.213 4.340 -0.060 0.000 0.207 395 L C 2.321 179.143 176.870 -0.079 0.000 1.086 395 L CA 0.955 55.711 54.840 -0.141 0.000 0.760 395 L CB -0.963 41.029 42.059 -0.113 0.000 0.910 395 L HN -0.165 nan 8.230 nan 0.000 0.437 396 V N -0.183 119.684 119.914 -0.077 0.000 2.427 396 V HA -0.240 3.844 4.120 -0.060 0.000 0.248 396 V C 2.605 178.708 176.094 0.015 0.000 1.051 396 V CA 1.619 63.913 62.300 -0.011 0.000 1.048 396 V CB -0.622 31.193 31.823 -0.014 0.000 0.666 396 V HN 0.397 nan 8.190 nan 0.000 0.456 397 R N 0.153 120.608 120.500 -0.075 0.000 2.092 397 R HA -0.079 4.225 4.340 -0.060 0.000 0.231 397 R C 2.491 178.837 176.300 0.078 0.000 1.119 397 R CA 1.371 57.435 56.100 -0.061 0.000 0.970 397 R CB -0.764 29.229 30.300 -0.511 0.000 0.864 397 R HN 0.588 nan 8.270 nan 0.000 0.440 398 G N 1.198 109.997 108.800 -0.001 0.000 2.418 398 G HA2 -0.229 3.696 3.960 -0.060 0.000 0.217 398 G HA3 -0.229 3.696 3.960 -0.060 0.000 0.217 398 G C 1.453 176.405 174.900 0.087 0.000 1.158 398 G CA 0.318 45.445 45.100 0.045 0.000 0.771 398 G HN 0.134 nan 8.290 nan 0.000 0.545 399 L N -0.288 120.978 121.223 0.072 0.000 2.079 399 L HA -0.058 4.246 4.340 -0.060 0.000 0.210 399 L C 2.860 179.794 176.870 0.107 0.000 1.081 399 L CA 0.790 55.676 54.840 0.078 0.000 0.752 399 L CB -0.221 41.878 42.059 0.066 0.000 0.896 399 L HN 0.235 nan 8.230 nan 0.000 0.433 400 L N -1.321 120.006 121.223 0.174 0.000 2.162 400 L HA -0.040 4.264 4.340 -0.060 0.000 0.205 400 L C 2.450 179.499 176.870 0.298 0.000 1.086 400 L CA 0.889 55.865 54.840 0.226 0.000 0.778 400 L CB -0.386 41.888 42.059 0.357 0.000 0.928 400 L HN 0.163 nan 8.230 nan 0.000 0.446 401 A N -1.544 121.469 122.820 0.321 0.000 2.220 401 A HA 0.129 4.413 4.320 -0.060 0.000 0.211 401 A C 0.956 178.650 177.584 0.184 0.000 1.176 401 A CA 0.170 52.378 52.037 0.285 0.000 0.834 401 A CB 0.188 19.350 19.000 0.269 0.000 0.868 401 A HN -0.019 nan 8.150 nan 0.000 0.488 402 K N 0.632 121.123 120.400 0.152 0.000 2.132 402 K HA 0.515 4.799 4.320 -0.060 0.000 0.241 402 K C -0.608 176.066 176.600 0.124 0.000 1.000 402 K CA -0.275 56.084 56.287 0.121 0.000 0.911 402 K CB 0.901 33.460 32.500 0.098 0.000 1.093 402 K HN 0.174 nan 8.250 nan 0.000 0.460 403 K N 0.300 120.769 120.400 0.115 0.000 2.166 403 K HA 0.353 4.637 4.320 -0.060 0.000 0.245 403 K C 0.059 176.743 176.600 0.141 0.000 0.967 403 K CA -0.547 55.814 56.287 0.124 0.000 0.863 403 K CB 1.495 34.058 32.500 0.105 0.000 1.107 403 K HN 0.385 nan 8.250 nan 0.000 0.436 404 S N 0.719 116.526 115.700 0.179 0.000 2.634 404 S HA 0.106 4.540 4.470 -0.060 0.000 0.261 404 S C -0.168 174.539 174.600 0.178 0.000 1.271 404 S CA -0.516 57.812 58.200 0.213 0.000 0.985 404 S CB 0.630 64.036 63.200 0.343 0.000 0.968 404 S HN 0.414 nan 8.310 nan 0.000 0.568 405 K N 0.687 121.197 120.400 0.184 0.000 2.144 405 K HA 0.417 4.701 4.320 -0.060 0.000 0.270 405 K C -0.883 175.819 176.600 0.168 0.000 1.005 405 K CA -0.568 55.815 56.287 0.160 0.000 0.932 405 K CB 0.518 33.120 32.500 0.171 0.000 1.021 405 K HN 0.395 nan 8.250 nan 0.000 0.462 406 L N 3.973 125.269 121.223 0.121 0.000 2.325 406 L HA 0.305 4.609 4.340 -0.060 0.000 0.279 406 L C -0.189 176.732 176.870 0.086 0.000 1.054 406 L CA -0.443 54.462 54.840 0.109 0.000 0.804 406 L CB 1.392 43.488 42.059 0.062 0.000 1.200 406 L HN 0.724 nan 8.230 nan 0.000 0.436 407 M N 4.782 124.442 119.600 0.100 0.000 2.239 407 M HA 0.141 4.585 4.480 -0.060 0.000 0.348 407 M C -0.844 175.463 176.300 0.011 0.000 1.239 407 M CA 0.632 55.973 55.300 0.068 0.000 1.114 407 M CB -0.055 32.594 32.600 0.083 0.000 1.641 407 M HN 0.719 nan 8.290 nan 0.000 0.453 408 N N 3.330 122.013 118.700 -0.028 0.000 2.397 408 N HA 0.207 4.911 4.740 -0.060 0.000 0.291 408 N C 0.009 175.479 175.510 -0.066 0.000 1.065 408 N CA -0.219 52.794 53.050 -0.061 0.000 0.884 408 N CB 1.513 39.929 38.487 -0.117 0.000 1.551 408 N HN 0.654 nan 8.380 nan 0.000 0.487 409 Q N 0.585 120.354 119.800 -0.052 0.000 2.234 409 Q HA -0.105 4.199 4.340 -0.060 0.000 0.206 409 Q C 0.042 176.016 176.000 -0.044 0.000 0.980 409 Q CA 1.456 57.231 55.803 -0.047 0.000 0.869 409 Q CB 0.295 29.010 28.738 -0.039 0.000 0.912 409 Q HN 0.575 nan 8.270 nan 0.000 0.436 410 D N -0.083 120.281 120.400 -0.060 0.000 2.354 410 D HA 0.021 4.625 4.640 -0.060 0.000 0.209 410 D C 0.047 176.286 176.300 -0.102 0.000 1.015 410 D CA 0.664 54.634 54.000 -0.051 0.000 0.867 410 D CB 0.358 41.132 40.800 -0.044 0.000 0.933 410 D HN 0.107 nan 8.370 nan 0.000 0.520 411 K N 0.650 120.912 120.400 -0.229 0.000 2.827 411 K HA 0.347 4.631 4.320 -0.060 0.000 0.186 411 K C 0.695 177.099 176.600 -0.327 0.000 1.093 411 K CA -0.095 55.817 56.287 -0.625 0.000 0.993 411 K CB 1.527 33.359 32.500 -1.113 0.000 1.199 411 K HN -0.139 nan 8.250 nan 0.000 0.598 412 M N 0.027 119.645 119.600 0.030 0.000 2.095 412 M HA 0.029 4.473 4.480 -0.060 0.000 0.257 412 M C 0.640 177.106 176.300 0.277 0.000 1.089 412 M CA 1.156 56.532 55.300 0.126 0.000 1.138 412 M CB 0.204 32.867 32.600 0.105 0.000 1.303 412 M HN 0.039 nan 8.290 nan 0.000 0.422 413 V N 0.329 120.486 119.914 0.404 0.000 2.588 413 V HA 0.203 4.287 4.120 -0.060 0.000 0.304 413 V C -0.034 176.270 176.094 0.350 0.000 1.042 413 V CA -0.824 61.705 62.300 0.380 0.000 0.877 413 V CB 1.721 33.757 31.823 0.356 0.000 0.996 413 V HN 0.307 nan 8.190 nan 0.000 0.425 414 T N 2.640 117.363 114.554 0.282 0.000 2.930 414 T HA 0.040 4.354 4.350 -0.060 0.000 0.306 414 T C 1.426 176.128 174.700 0.003 0.000 1.045 414 T CA 0.414 62.563 62.100 0.081 0.000 1.134 414 T CB 0.864 69.829 68.868 0.161 0.000 0.961 414 T HN 0.793 nan 8.240 nan 0.000 0.545 415 S N 3.151 118.772 115.700 -0.131 0.000 2.440 415 S HA -0.094 4.340 4.470 -0.060 0.000 0.238 415 S C 1.925 176.548 174.600 0.038 0.000 1.010 415 S CA 0.778 58.941 58.200 -0.061 0.000 0.972 415 S CB -0.176 62.958 63.200 -0.110 0.000 0.774 415 S HN 0.710 nan 8.310 nan 0.000 0.501 416 E N 1.006 121.258 120.200 0.086 0.000 2.153 416 E HA -0.059 4.255 4.350 -0.060 0.000 0.194 416 E C 1.810 178.595 176.600 0.308 0.000 0.988 416 E CA 0.834 57.347 56.400 0.188 0.000 0.811 416 E CB -0.203 29.604 29.700 0.179 0.000 0.746 416 E HN 0.502 nan 8.360 nan 0.000 0.466 417 L N -0.556 120.810 121.223 0.238 0.000 2.408 417 L HA 0.143 4.447 4.340 -0.060 0.000 0.215 417 L C 2.524 179.474 176.870 0.133 0.000 1.081 417 L CA 0.129 55.098 54.840 0.215 0.000 0.840 417 L CB 0.010 42.157 42.059 0.146 0.000 1.002 417 L HN -0.070 nan 8.230 nan 0.000 0.468 418 R N -0.123 120.445 120.500 0.113 0.000 2.240 418 R HA 0.014 4.318 4.340 -0.060 0.000 0.203 418 R C 1.172 177.513 176.300 0.069 0.000 1.011 418 R CA 0.753 56.907 56.100 0.090 0.000 1.007 418 R CB 0.326 30.676 30.300 0.083 0.000 0.911 418 R HN 0.331 nan 8.270 nan 0.000 0.468 419 N N -0.891 117.847 118.700 0.063 0.000 2.218 419 N HA 0.060 4.764 4.740 -0.060 0.000 0.224 419 N C 0.005 175.551 175.510 0.060 0.000 1.248 419 N CA 0.277 53.345 53.050 0.030 0.000 0.875 419 N CB 0.890 39.364 38.487 -0.022 0.000 1.165 419 N HN 0.029 nan 8.380 nan 0.000 0.485 420 K N 0.763 121.238 120.400 0.126 0.000 2.478 420 K HA 0.214 4.498 4.320 -0.060 0.000 0.205 420 K C -0.112 176.758 176.600 0.450 0.000 1.033 420 K CA -0.445 55.967 56.287 0.208 0.000 1.091 420 K CB 0.971 33.487 32.500 0.027 0.000 0.844 420 K HN -0.069 nan 8.250 nan 0.000 0.507 421 L N 1.520 122.940 121.223 0.329 0.000 2.490 421 L HA 0.111 4.415 4.340 -0.060 0.000 0.274 421 L C -0.424 176.608 176.870 0.269 0.000 1.201 421 L CA 0.276 55.217 54.840 0.168 0.000 0.869 421 L CB 0.005 42.068 42.059 0.008 0.000 1.123 421 L HN 0.027 nan 8.230 nan 0.000 0.484 422 F N 4.757 124.687 119.950 -0.033 0.000 2.415 422 F HA 0.419 4.910 4.527 -0.060 0.000 0.348 422 F C -0.099 175.677 175.800 -0.039 0.000 1.119 422 F CA -0.396 57.608 58.000 0.005 0.000 1.069 422 F CB 0.808 39.772 39.000 -0.061 0.000 1.124 422 F HN 0.456 nan 8.300 nan 0.000 0.472 423 Q N 7.908 127.332 119.800 -0.627 0.000 2.256 423 Q HA 0.251 4.555 4.340 -0.060 0.000 0.257 423 Q C -1.823 173.814 176.000 -0.605 0.000 0.936 423 Q CA -1.900 53.582 55.803 -0.536 0.000 0.903 423 Q CB 1.944 30.170 28.738 -0.854 0.000 1.263 423 Q HN 0.447 nan 8.270 nan 0.000 0.440 424 P HA -0.142 nan 4.420 nan 0.000 0.218 424 P C 0.824 177.850 177.300 -0.456 0.000 1.148 424 P CA 1.395 64.140 63.100 -0.592 0.000 0.822 424 P CB 0.372 31.757 31.700 -0.525 0.000 0.784 425 T N -1.466 112.853 114.554 -0.392 0.000 3.067 425 T HA 0.029 4.343 4.350 -0.060 0.000 0.261 425 T C 0.868 175.168 174.700 -0.666 0.000 1.110 425 T CA 0.566 62.386 62.100 -0.466 0.000 1.113 425 T CB -0.255 68.356 68.868 -0.428 0.000 0.917 425 T HN 0.288 nan 8.240 nan 0.000 0.499 426 H N 0.463 119.278 119.070 -0.424 0.000 2.771 426 H HA 0.396 4.916 4.556 -0.060 0.000 0.344 426 H C 0.448 175.441 175.328 -0.558 0.000 1.260 426 H CA -0.667 55.186 56.048 -0.325 0.000 1.276 426 H CB 1.420 31.162 29.762 -0.032 0.000 1.881 426 H HN 0.110 nan 8.280 nan 0.000 0.615 427 K N 0.637 120.915 120.400 -0.204 0.000 2.438 427 K HA 0.293 4.577 4.320 -0.060 0.000 0.205 427 K C 0.449 177.201 176.600 0.255 0.000 1.033 427 K CA 0.136 56.324 56.287 -0.165 0.000 1.089 427 K CB 0.463 32.877 32.500 -0.142 0.000 0.857 427 K HN 0.359 nan 8.250 nan 0.000 0.522 428 I N -1.564 119.085 120.570 0.132 0.000 2.648 428 I HA 0.387 4.521 4.170 -0.060 0.000 0.304 428 I C -0.750 175.551 176.117 0.308 0.000 1.009 428 I CA -1.246 60.210 61.300 0.260 0.000 1.114 428 I CB 1.109 39.172 38.000 0.105 0.000 1.293 428 I HN -0.087 nan 8.210 nan 0.000 0.449 429 H N 3.623 122.946 119.070 0.422 0.000 2.745 429 H HA 0.473 4.992 4.556 -0.060 0.000 0.235 429 H C 0.676 176.140 175.328 0.227 0.000 1.815 429 H CA 0.062 56.387 56.048 0.462 0.000 1.321 429 H CB 0.469 30.511 29.762 0.466 0.000 1.716 429 H HN 0.899 nan 8.280 nan 0.000 0.546 430 G N 1.030 109.945 108.800 0.192 0.000 4.765 430 G HA2 0.093 4.017 3.960 -0.060 0.000 0.276 430 G HA3 0.093 4.017 3.960 -0.060 0.000 0.276 430 G C -0.444 174.379 174.900 -0.128 0.000 0.986 430 G CA -0.218 44.887 45.100 0.009 0.000 0.755 430 G HN 0.205 nan 8.290 nan 0.000 0.391 431 F N 0.526 120.494 119.950 0.030 0.000 2.380 431 F HA 0.560 5.051 4.527 -0.059 0.000 0.319 431 F C 0.045 175.852 175.800 0.012 0.000 1.113 431 F CA -0.681 57.316 58.000 -0.005 0.000 1.056 431 F CB 1.595 40.552 39.000 -0.072 0.000 1.289 431 F HN -0.082 nan 8.300 nan 0.000 0.515 432 D N 1.750 122.290 120.400 0.232 0.000 2.462 432 D HA 0.148 4.752 4.640 -0.060 0.000 0.245 432 D C 0.454 176.799 176.300 0.074 0.000 1.122 432 D CA -0.365 53.711 54.000 0.127 0.000 0.864 432 D CB 1.411 42.275 40.800 0.106 0.000 1.098 432 D HN 0.388 nan 8.370 nan 0.000 0.541 433 L N 4.652 125.881 121.223 0.009 0.000 2.131 433 L HA 0.022 4.326 4.340 -0.060 0.000 0.210 433 L C 1.976 178.758 176.870 -0.147 0.000 1.092 433 L CA 2.211 56.988 54.840 -0.104 0.000 0.759 433 L CB -0.525 41.401 42.059 -0.222 0.000 0.903 433 L HN 0.510 nan 8.230 nan 0.000 0.435 434 A N -0.650 122.140 122.820 -0.050 0.000 1.873 434 A HA -0.045 4.239 4.320 -0.060 0.000 0.215 434 A C 2.437 179.962 177.584 -0.098 0.000 1.186 434 A CA 1.615 53.609 52.037 -0.072 0.000 0.616 434 A CB -1.080 18.090 19.000 0.282 0.000 0.823 434 A HN 0.517 nan 8.150 nan 0.000 0.442 435 A N -0.163 122.659 122.820 0.004 0.000 1.930 435 A HA -0.022 4.262 4.320 -0.060 0.000 0.217 435 A C 2.098 179.646 177.584 -0.061 0.000 1.175 435 A CA 1.383 53.417 52.037 -0.005 0.000 0.627 435 A CB -0.582 18.429 19.000 0.019 0.000 0.815 435 A HN 0.491 nan 8.150 nan 0.000 0.443 436 I N -0.019 120.537 120.570 -0.024 0.000 2.226 436 I HA -0.306 3.828 4.170 -0.060 0.000 0.245 436 I C 2.273 178.402 176.117 0.019 0.000 1.100 436 I CA 1.658 62.997 61.300 0.065 0.000 1.374 436 I CB -0.586 37.484 38.000 0.117 0.000 1.057 436 I HN 0.450 nan 8.210 nan 0.000 0.413 437 N N 0.717 119.298 118.700 -0.198 0.000 2.104 437 N HA -0.172 4.532 4.740 -0.060 0.000 0.190 437 N C 1.969 177.389 175.510 -0.150 0.000 1.024 437 N CA 1.019 53.876 53.050 -0.322 0.000 0.853 437 N CB -0.084 37.702 38.487 -1.168 0.000 1.008 437 N HN 0.252 nan 8.380 nan 0.000 0.424 438 L N 0.646 121.796 121.223 -0.122 0.000 2.017 438 L HA -0.228 4.076 4.340 -0.060 0.000 0.208 438 L C 2.659 179.525 176.870 -0.006 0.000 1.073 438 L CA 1.235 56.098 54.840 0.038 0.000 0.745 438 L CB -0.451 41.676 42.059 0.112 0.000 0.894 438 L HN 0.214 nan 8.230 nan 0.000 0.432 439 Q N 0.188 119.918 119.800 -0.116 0.000 2.096 439 Q HA -0.250 4.054 4.340 -0.060 0.000 0.204 439 Q C 2.215 178.198 176.000 -0.027 0.000 0.982 439 Q CA 1.639 57.269 55.803 -0.289 0.000 0.850 439 Q CB -0.104 28.109 28.738 -0.874 0.000 0.901 439 Q HN 0.094 nan 8.270 nan 0.000 0.422 440 R N -0.833 119.777 120.500 0.184 0.000 2.120 440 R HA -0.063 4.241 4.340 -0.060 0.000 0.234 440 R C 2.146 178.610 176.300 0.273 0.000 1.123 440 R CA 1.517 57.910 56.100 0.489 0.000 0.975 440 R CB -0.990 29.627 30.300 0.528 0.000 0.866 440 R HN 0.429 nan 8.270 nan 0.000 0.446 441 C N -0.223 119.009 119.300 -0.114 0.000 2.413 441 C HA -0.083 4.342 4.460 -0.060 0.000 0.276 441 C C 2.505 177.437 174.990 -0.097 0.000 1.236 441 C CA 1.158 59.835 59.018 -0.568 0.000 1.735 441 C CB -0.791 26.718 27.740 -0.385 0.000 2.031 441 C HN 0.524 nan 8.230 nan 0.000 0.474 442 R N 0.465 121.033 120.500 0.115 0.000 2.075 442 R HA -0.128 4.176 4.340 -0.060 0.000 0.232 442 R C 1.909 178.398 176.300 0.314 0.000 1.126 442 R CA 1.784 58.033 56.100 0.249 0.000 0.963 442 R CB -0.555 29.954 30.300 0.348 0.000 0.858 442 R HN 0.529 nan 8.270 nan 0.000 0.435 443 D N 0.376 121.044 120.400 0.446 0.000 2.123 443 D HA -0.189 4.415 4.640 -0.060 0.000 0.196 443 D C 1.217 177.814 176.300 0.496 0.000 0.992 443 D CA 1.370 55.674 54.000 0.507 0.000 0.833 443 D CB -0.083 41.159 40.800 0.737 0.000 0.954 443 D HN 0.396 nan 8.370 nan 0.000 0.455 444 H N -1.236 118.015 119.070 0.302 0.000 2.536 444 H HA 0.246 4.766 4.556 -0.060 0.000 0.276 444 H C 0.952 176.307 175.328 0.045 0.000 1.019 444 H CA 0.149 56.361 56.048 0.273 0.000 1.159 444 H CB 0.091 30.122 29.762 0.449 0.000 1.373 444 H HN 0.267 nan 8.280 nan 0.000 0.584 445 G N 1.931 110.697 108.800 -0.056 0.000 2.338 445 G HA2 -0.283 3.642 3.960 -0.060 0.000 0.296 445 G HA3 -0.283 3.642 3.960 -0.060 0.000 0.296 445 G C 0.249 175.038 174.900 -0.185 0.000 1.040 445 G CA -0.106 44.671 45.100 -0.538 0.000 1.004 445 G HN 0.169 nan 8.290 nan 0.000 0.509 446 M N -0.117 119.480 119.600 -0.005 0.000 2.217 446 M HA 0.233 4.677 4.480 -0.060 0.000 0.354 446 M C -1.629 174.760 176.300 0.147 0.000 1.225 446 M CA -2.060 53.308 55.300 0.113 0.000 1.137 446 M CB 0.132 32.750 32.600 0.029 0.000 1.576 446 M HN -0.022 nan 8.290 nan 0.000 0.461 447 P HA 0.133 nan 4.420 nan 0.000 0.270 447 P C 0.230 177.593 177.300 0.106 0.000 1.223 447 P CA -0.105 62.992 63.100 -0.004 0.000 0.785 447 P CB 0.466 31.940 31.700 -0.375 0.000 0.923 448 G N -0.086 108.729 108.800 0.025 0.000 2.621 448 G HA2 -0.029 3.895 3.960 -0.060 0.000 0.271 448 G HA3 -0.029 3.895 3.960 -0.060 0.000 0.271 448 G C 0.305 175.327 174.900 0.203 0.000 1.236 448 G CA -0.160 45.004 45.100 0.106 0.000 0.958 448 G HN 0.473 nan 8.290 nan 0.000 0.512 449 Y N 0.261 120.610 120.300 0.082 0.000 2.151 449 Y HA -0.223 4.291 4.550 -0.060 0.000 0.284 449 Y C 2.570 178.533 175.900 0.106 0.000 1.166 449 Y CA 2.510 60.678 58.100 0.112 0.000 1.163 449 Y CB -0.038 38.417 38.460 -0.008 0.000 0.974 449 Y HN 0.415 nan 8.280 nan 0.000 0.511 450 N N -0.519 118.168 118.700 -0.022 0.000 2.331 450 N HA -0.118 4.586 4.740 -0.060 0.000 0.180 450 N C 1.958 177.397 175.510 -0.119 0.000 1.019 450 N CA 1.230 54.203 53.050 -0.129 0.000 0.881 450 N CB -0.267 38.202 38.487 -0.030 0.000 0.972 450 N HN 0.318 nan 8.380 nan 0.000 0.435 451 S N -0.314 115.299 115.700 -0.146 0.000 2.368 451 S HA -0.082 4.352 4.470 -0.060 0.000 0.224 451 S C 1.599 176.028 174.600 -0.284 0.000 1.029 451 S CA 0.811 58.850 58.200 -0.268 0.000 0.988 451 S CB -0.244 62.688 63.200 -0.446 0.000 0.838 451 S HN 0.495 nan 8.310 nan 0.000 0.462 452 W N 1.852 123.143 121.300 -0.015 0.000 2.418 452 W HA 0.068 4.693 4.660 -0.059 0.000 0.292 452 W C 2.522 179.056 176.519 0.025 0.000 1.213 452 W CA -0.103 57.259 57.345 0.028 0.000 1.283 452 W CB -0.109 29.352 29.460 0.002 0.000 1.119 452 W HN 0.072 nan 8.180 nan 0.000 0.542 453 R N 0.142 120.658 120.500 0.026 0.000 2.083 453 R HA -0.121 4.183 4.340 -0.060 0.000 0.237 453 R C 2.342 178.667 176.300 0.043 0.000 1.137 453 R CA 1.667 57.735 56.100 -0.054 0.000 0.951 453 R CB -1.640 28.506 30.300 -0.257 0.000 0.851 453 R HN 0.360 nan 8.270 nan 0.000 0.434 454 G N 0.360 109.176 108.800 0.026 0.000 2.418 454 G HA2 -0.295 3.629 3.960 -0.060 0.000 0.217 454 G HA3 -0.295 3.629 3.960 -0.060 0.000 0.217 454 G C 1.391 176.350 174.900 0.099 0.000 1.158 454 G CA 0.465 45.588 45.100 0.037 0.000 0.771 454 G HN 0.321 nan 8.290 nan 0.000 0.545 455 F N 1.023 120.980 119.950 0.012 0.000 2.154 455 F HA -0.143 4.347 4.527 -0.061 0.000 0.301 455 F C 2.107 177.976 175.800 0.114 0.000 1.087 455 F CA 1.285 59.328 58.000 0.073 0.000 1.274 455 F CB -0.103 39.004 39.000 0.178 0.000 1.009 455 F HN 0.162 nan 8.300 nan 0.000 0.485 456 c N 0.710 119.424 118.600 0.189 0.000 2.673 456 c HA 0.431 4.965 4.570 -0.060 0.000 0.274 456 c C 1.670 175.821 174.090 0.102 0.000 1.276 456 c CA 0.499 56.898 56.329 0.117 0.000 1.701 456 c CB -1.205 41.421 42.510 0.193 0.000 1.836 456 c HN 0.862 nan 8.230 nan 0.000 0.596 457 G N 1.233 110.062 108.800 0.048 0.000 2.176 457 G HA2 -0.231 3.693 3.960 -0.060 0.000 0.252 457 G HA3 -0.231 3.693 3.960 -0.060 0.000 0.252 457 G C -0.195 174.732 174.900 0.045 0.000 1.024 457 G CA 0.073 45.193 45.100 0.033 0.000 0.755 457 G HN 0.536 nan 8.290 nan 0.000 0.507 458 L N 0.710 121.961 121.223 0.046 0.000 2.334 458 L HA 0.667 4.971 4.340 -0.060 0.000 0.272 458 L C 1.415 178.289 176.870 0.007 0.000 1.020 458 L CA -0.558 54.302 54.840 0.033 0.000 0.812 458 L CB 1.675 43.756 42.059 0.036 0.000 1.264 458 L HN 0.390 nan 8.230 nan 0.000 0.439 459 S N 1.031 116.737 115.700 0.009 0.000 2.569 459 S HA 0.100 4.534 4.470 -0.060 0.000 0.274 459 S C -0.374 174.218 174.600 -0.012 0.000 1.353 459 S CA -0.440 57.762 58.200 0.004 0.000 1.023 459 S CB 0.407 63.617 63.200 0.016 0.000 0.876 459 S HN 0.621 nan 8.310 nan 0.000 0.540 460 Q N 1.634 121.430 119.800 -0.007 0.000 2.394 460 Q HA 0.380 4.684 4.340 -0.060 0.000 0.261 460 Q C -2.604 173.410 176.000 0.024 0.000 1.023 460 Q CA -1.931 53.863 55.803 -0.014 0.000 0.720 460 Q CB 1.636 30.359 28.738 -0.025 0.000 1.241 460 Q HN 0.581 nan 8.270 nan 0.000 0.483 461 P HA 0.000 nan 4.420 nan 0.000 0.268 461 P C -0.263 177.073 177.300 0.059 0.000 1.204 461 P CA -0.127 63.013 63.100 0.065 0.000 0.768 461 P CB 1.260 33.018 31.700 0.096 0.000 0.842 462 K N 0.521 120.947 120.400 0.043 0.000 2.391 462 K HA 0.128 4.412 4.320 -0.060 0.000 0.197 462 K C 1.031 177.651 176.600 0.033 0.000 1.087 462 K CA 0.660 56.970 56.287 0.039 0.000 1.012 462 K CB 0.360 32.881 32.500 0.035 0.000 0.925 462 K HN 0.621 nan 8.250 nan 0.000 0.547 463 T N -2.449 112.123 114.554 0.029 0.000 2.930 463 T HA 0.324 4.638 4.350 -0.060 0.000 0.290 463 T C 1.128 175.837 174.700 0.015 0.000 1.052 463 T CA -0.846 61.267 62.100 0.020 0.000 1.017 463 T CB 1.578 70.458 68.868 0.020 0.000 1.137 463 T HN -0.096 nan 8.240 nan 0.000 0.511 464 L N 0.259 121.485 121.223 0.006 0.000 2.079 464 L HA -0.081 4.223 4.340 -0.060 0.000 0.210 464 L C 2.436 179.310 176.870 0.006 0.000 1.081 464 L CA 2.056 56.896 54.840 0.001 0.000 0.752 464 L CB -0.453 41.605 42.059 -0.002 0.000 0.896 464 L HN 0.837 nan 8.230 nan 0.000 0.433 465 K N -0.047 120.359 120.400 0.010 0.000 2.155 465 K HA -0.050 4.234 4.320 -0.060 0.000 0.203 465 K C 1.866 178.476 176.600 0.016 0.000 1.052 465 K CA 1.293 57.587 56.287 0.011 0.000 0.948 465 K CB -0.462 32.045 32.500 0.012 0.000 0.728 465 K HN 0.346 nan 8.250 nan 0.000 0.448 466 G N 0.687 109.500 108.800 0.021 0.000 2.402 466 G HA2 -0.210 3.714 3.960 -0.060 0.000 0.216 466 G HA3 -0.210 3.714 3.960 -0.060 0.000 0.216 466 G C 1.366 176.288 174.900 0.036 0.000 1.162 466 G CA 0.850 45.968 45.100 0.029 0.000 0.777 466 G HN 0.322 nan 8.290 nan 0.000 0.539 467 L N 0.241 121.483 121.223 0.031 0.000 2.217 467 L HA 0.082 4.386 4.340 -0.060 0.000 0.211 467 L C 2.840 179.719 176.870 0.014 0.000 1.107 467 L CA 1.509 56.366 54.840 0.030 0.000 0.783 467 L CB -0.304 41.759 42.059 0.006 0.000 0.919 467 L HN 0.287 nan 8.230 nan 0.000 0.442 468 Q N -1.477 118.329 119.800 0.010 0.000 2.079 468 Q HA -0.162 4.143 4.340 -0.060 0.000 0.200 468 Q C 1.973 177.979 176.000 0.011 0.000 0.974 468 Q CA 2.057 57.863 55.803 0.005 0.000 0.840 468 Q CB -0.234 28.506 28.738 0.004 0.000 0.898 468 Q HN 0.468 nan 8.270 nan 0.000 0.430 469 T N 0.397 114.962 114.554 0.017 0.000 2.821 469 T HA -0.088 4.226 4.350 -0.060 0.000 0.267 469 T C 1.984 176.701 174.700 0.027 0.000 1.046 469 T CA 1.060 63.172 62.100 0.020 0.000 1.139 469 T CB -0.068 68.812 68.868 0.021 0.000 0.871 469 T HN 0.037 nan 8.240 nan 0.000 0.454 470 V N 1.136 121.074 119.914 0.041 0.000 2.323 470 V HA -0.038 4.046 4.120 -0.060 0.000 0.244 470 V C 2.264 178.386 176.094 0.047 0.000 1.041 470 V CA 1.177 63.513 62.300 0.060 0.000 1.025 470 V CB -0.447 31.440 31.823 0.107 0.000 0.656 470 V HN 0.320 nan 8.190 nan 0.000 0.451 471 L N -0.558 120.680 121.223 0.026 0.000 2.395 471 L HA 0.109 4.413 4.340 -0.060 0.000 0.218 471 L C 1.346 178.215 176.870 -0.001 0.000 1.130 471 L CA 0.924 55.764 54.840 0.001 0.000 0.826 471 L CB -1.204 40.838 42.059 -0.029 0.000 0.941 471 L HN 0.388 nan 8.230 nan 0.000 0.451 472 K N 0.511 120.914 120.400 0.004 0.000 3.071 472 K HA -0.228 4.056 4.320 -0.060 0.000 0.265 472 K C -0.020 176.577 176.600 -0.004 0.000 1.060 472 K CA 0.528 56.816 56.287 0.002 0.000 0.767 472 K CB -1.288 31.215 32.500 0.003 0.000 1.241 472 K HN 0.293 nan 8.250 nan 0.000 0.486 473 N N 0.267 118.963 118.700 -0.007 0.000 2.572 473 N HA 0.157 4.861 4.740 -0.060 0.000 0.287 473 N C 0.154 175.659 175.510 -0.009 0.000 1.136 473 N CA -0.511 52.533 53.050 -0.010 0.000 0.900 473 N CB 1.272 39.749 38.487 -0.017 0.000 1.484 473 N HN -0.003 nan 8.380 nan 0.000 0.526 474 K N 1.730 122.127 120.400 -0.005 0.000 1.985 474 K HA -0.085 4.199 4.320 -0.060 0.000 0.210 474 K C 1.855 178.453 176.600 -0.004 0.000 1.047 474 K CA 1.800 58.085 56.287 -0.003 0.000 0.932 474 K CB 0.030 32.529 32.500 -0.001 0.000 0.716 474 K HN 0.679 nan 8.250 nan 0.000 0.439 475 I N -0.712 119.856 120.570 -0.003 0.000 2.439 475 I HA -0.155 3.979 4.170 -0.060 0.000 0.251 475 I C 2.063 178.178 176.117 -0.003 0.000 1.139 475 I CA 0.905 62.205 61.300 -0.001 0.000 1.438 475 I CB -0.175 37.826 38.000 0.002 0.000 1.085 475 I HN -0.005 nan 8.210 nan 0.000 0.427 476 L N 2.170 123.387 121.223 -0.009 0.000 2.017 476 L HA -0.049 4.255 4.340 -0.060 0.000 0.208 476 L C 2.656 179.514 176.870 -0.021 0.000 1.073 476 L CA 2.180 57.011 54.840 -0.015 0.000 0.745 476 L CB -1.109 40.934 42.059 -0.027 0.000 0.894 476 L HN 0.323 nan 8.230 nan 0.000 0.432 477 A N -0.545 122.260 122.820 -0.025 0.000 1.940 477 A HA -0.294 3.990 4.320 -0.060 0.000 0.219 477 A C 2.490 180.064 177.584 -0.017 0.000 1.176 477 A CA 2.152 54.172 52.037 -0.029 0.000 0.631 477 A CB -0.684 18.303 19.000 -0.021 0.000 0.814 477 A HN 0.557 nan 8.150 nan 0.000 0.446 478 K N -0.128 120.267 120.400 -0.008 0.000 2.103 478 K HA -0.116 4.168 4.320 -0.060 0.000 0.204 478 K C 1.900 178.501 176.600 0.003 0.000 1.052 478 K CA 1.453 57.738 56.287 -0.004 0.000 0.945 478 K CB -0.145 32.354 32.500 -0.001 0.000 0.722 478 K HN 0.483 nan 8.250 nan 0.000 0.443 479 K N 0.356 120.761 120.400 0.008 0.000 2.148 479 K HA -0.106 4.178 4.320 -0.060 0.000 0.204 479 K C 2.014 178.640 176.600 0.043 0.000 1.050 479 K CA 0.657 56.956 56.287 0.019 0.000 0.942 479 K CB -0.046 32.467 32.500 0.023 0.000 0.724 479 K HN 0.042 nan 8.250 nan 0.000 0.446 480 L N 1.013 122.262 121.223 0.043 0.000 2.017 480 L HA -0.135 4.169 4.340 -0.060 0.000 0.208 480 L C 2.260 179.196 176.870 0.110 0.000 1.073 480 L CA 1.707 56.601 54.840 0.091 0.000 0.745 480 L CB -0.605 41.441 42.059 -0.022 0.000 0.894 480 L HN 0.236 nan 8.230 nan 0.000 0.432 481 M N -1.019 118.598 119.600 0.028 0.000 2.132 481 M HA -0.171 4.273 4.480 -0.060 0.000 0.263 481 M C 1.833 178.120 176.300 -0.022 0.000 1.065 481 M CA 1.304 56.601 55.300 -0.005 0.000 1.122 481 M CB -1.215 31.370 32.600 -0.026 0.000 1.365 481 M HN 0.199 nan 8.290 nan 0.000 0.411 482 D N 0.326 120.719 120.400 -0.013 0.000 2.178 482 D HA -0.077 4.527 4.640 -0.060 0.000 0.201 482 D C 2.211 178.482 176.300 -0.048 0.000 0.980 482 D CA 1.025 55.007 54.000 -0.029 0.000 0.842 482 D CB -0.042 40.749 40.800 -0.015 0.000 0.948 482 D HN 0.339 nan 8.370 nan 0.000 0.472 483 L N -1.327 119.873 121.223 -0.039 0.000 2.253 483 L HA -0.036 4.268 4.340 -0.060 0.000 0.205 483 L C 1.702 178.438 176.870 -0.223 0.000 1.078 483 L CA 0.580 55.336 54.840 -0.141 0.000 0.805 483 L CB 0.024 41.971 42.059 -0.186 0.000 0.963 483 L HN 0.007 nan 8.230 nan 0.000 0.459 484 Y N -0.792 119.447 120.300 -0.103 0.000 2.507 484 Y HA 0.053 4.567 4.550 -0.060 0.000 0.263 484 Y C 1.045 176.775 175.900 -0.284 0.000 1.093 484 Y CA -0.409 57.613 58.100 -0.130 0.000 1.285 484 Y CB 0.512 38.916 38.460 -0.093 0.000 1.115 484 Y HN -0.063 nan 8.280 nan 0.000 0.533 485 K N -0.165 120.106 120.400 -0.215 0.000 3.572 485 K HA -0.240 4.044 4.320 -0.060 0.000 0.306 485 K C 0.134 176.401 176.600 -0.556 0.000 1.286 485 K CA 1.462 57.400 56.287 -0.582 0.000 1.010 485 K CB -2.088 29.562 32.500 -1.415 0.000 1.268 485 K HN 0.388 nan 8.250 nan 0.000 0.438 486 T N -1.287 113.115 114.554 -0.254 0.000 3.225 486 T HA 0.390 4.704 4.350 -0.060 0.000 0.356 486 T C -2.702 171.979 174.700 -0.032 0.000 1.460 486 T CA -0.897 61.143 62.100 -0.100 0.000 1.126 486 T CB 1.906 70.778 68.868 0.005 0.000 1.321 486 T HN -0.272 nan 8.240 nan 0.000 0.478 487 P HA 0.051 nan 4.420 nan 0.000 0.228 487 P C 0.752 178.087 177.300 0.059 0.000 1.151 487 P CA 0.607 63.715 63.100 0.013 0.000 0.770 487 P CB 0.185 31.936 31.700 0.085 0.000 0.786 488 D N -0.984 119.445 120.400 0.049 0.000 2.219 488 D HA -0.087 4.517 4.640 -0.060 0.000 0.205 488 D C 1.228 177.540 176.300 0.021 0.000 0.970 488 D CA 1.003 55.029 54.000 0.044 0.000 0.851 488 D CB -0.536 40.288 40.800 0.040 0.000 0.943 488 D HN 0.139 nan 8.370 nan 0.000 0.488 489 N N -0.007 118.702 118.700 0.015 0.000 2.336 489 N HA 0.100 4.804 4.740 -0.060 0.000 0.189 489 N C 0.267 175.752 175.510 -0.042 0.000 1.113 489 N CA -0.067 53.003 53.050 0.034 0.000 0.858 489 N CB 0.455 39.028 38.487 0.143 0.000 0.970 489 N HN 0.233 nan 8.380 nan 0.000 0.471 490 I N 2.050 122.439 120.570 -0.302 0.000 2.664 490 I HA -0.075 4.060 4.170 -0.060 0.000 0.284 490 I C 0.147 176.116 176.117 -0.248 0.000 1.154 490 I CA 0.055 60.904 61.300 -0.751 0.000 1.402 490 I CB 0.160 37.751 38.000 -0.681 0.000 1.395 490 I HN -0.087 nan 8.210 nan 0.000 0.545 491 D N 6.199 126.516 120.400 -0.137 0.000 2.525 491 D HA -0.093 4.511 4.640 -0.060 0.000 0.235 491 D C 1.153 177.502 176.300 0.081 0.000 1.137 491 D CA 0.378 54.425 54.000 0.078 0.000 0.868 491 D CB 1.418 42.338 40.800 0.200 0.000 1.180 491 D HN 0.552 nan 8.370 nan 0.000 0.465 492 I N 2.134 122.787 120.570 0.138 0.000 2.286 492 I HA -0.214 3.920 4.170 -0.060 0.000 0.248 492 I C 2.034 178.239 176.117 0.146 0.000 1.115 492 I CA 1.053 62.453 61.300 0.167 0.000 1.392 492 I CB 0.120 38.185 38.000 0.108 0.000 1.065 492 I HN 0.573 nan 8.210 nan 0.000 0.418 493 W N 1.251 122.556 121.300 0.010 0.000 2.318 493 W HA -0.283 4.340 4.660 -0.061 0.000 0.313 493 W C 2.163 178.718 176.519 0.060 0.000 1.221 493 W CA 2.350 59.735 57.345 0.065 0.000 1.266 493 W CB -0.363 29.163 29.460 0.111 0.000 1.150 493 W HN 0.291 nan 8.180 nan 0.000 0.496 494 I N 0.414 120.979 120.570 -0.007 0.000 2.480 494 I HA 0.078 4.212 4.170 -0.060 0.000 0.251 494 I C 2.453 178.403 176.117 -0.278 0.000 1.124 494 I CA 1.959 63.099 61.300 -0.268 0.000 1.444 494 I CB -0.967 37.025 38.000 -0.013 0.000 1.098 494 I HN 0.052 nan 8.210 nan 0.000 0.428 495 G N 0.070 108.726 108.800 -0.240 0.000 2.421 495 G HA2 -0.225 3.699 3.960 -0.060 0.000 0.216 495 G HA3 -0.225 3.699 3.960 -0.060 0.000 0.216 495 G C 1.674 176.463 174.900 -0.185 0.000 1.171 495 G CA 0.664 45.499 45.100 -0.442 0.000 0.775 495 G HN 0.525 nan 8.290 nan 0.000 0.543 496 G N 0.715 109.519 108.800 0.007 0.000 2.418 496 G HA2 -0.226 3.698 3.960 -0.060 0.000 0.217 496 G HA3 -0.226 3.698 3.960 -0.060 0.000 0.217 496 G C 1.664 176.528 174.900 -0.060 0.000 1.158 496 G CA 1.090 46.220 45.100 0.051 0.000 0.771 496 G HN 0.534 nan 8.290 nan 0.000 0.545 497 N N 0.468 119.050 118.700 -0.197 0.000 2.494 497 N HA 0.199 4.904 4.740 -0.060 0.000 0.182 497 N C 2.072 177.478 175.510 -0.174 0.000 1.076 497 N CA 0.563 53.482 53.050 -0.219 0.000 0.908 497 N CB 0.049 38.278 38.487 -0.430 0.000 0.967 497 N HN 0.335 nan 8.380 nan 0.000 0.449 498 A N 0.461 123.172 122.820 -0.182 0.000 2.169 498 A HA 0.028 4.312 4.320 -0.060 0.000 0.212 498 A C 0.549 178.080 177.584 -0.089 0.000 1.153 498 A CA 0.326 52.275 52.037 -0.147 0.000 0.756 498 A CB 0.064 18.948 19.000 -0.193 0.000 0.813 498 A HN 0.239 nan 8.150 nan 0.000 0.471 499 E N 0.917 121.085 120.200 -0.053 0.000 2.366 499 E HA 0.280 4.594 4.350 -0.060 0.000 0.266 499 E C -2.471 174.122 176.600 -0.012 0.000 1.051 499 E CA -2.020 54.377 56.400 -0.005 0.000 0.884 499 E CB 0.228 29.957 29.700 0.049 0.000 1.006 499 E HN 0.173 nan 8.360 nan 0.000 0.417 500 P HA -0.026 nan 4.420 nan 0.000 0.269 500 P C -0.552 176.744 177.300 -0.007 0.000 1.209 500 P CA 0.324 63.419 63.100 -0.007 0.000 0.776 500 P CB 0.476 32.176 31.700 -0.001 0.000 0.876 501 M N 1.729 121.321 119.600 -0.013 0.000 2.245 501 M HA 0.106 4.550 4.480 -0.060 0.000 0.344 501 M C 0.550 176.841 176.300 -0.014 0.000 1.170 501 M CA -0.390 54.898 55.300 -0.020 0.000 1.135 501 M CB 0.331 32.918 32.600 -0.022 0.000 1.574 501 M HN 0.158 nan 8.290 nan 0.000 0.452 502 V N 0.299 120.204 119.914 -0.015 0.000 3.185 502 V HA 0.185 4.269 4.120 -0.060 0.000 0.305 502 V C 0.311 176.396 176.094 -0.015 0.000 1.090 502 V CA -0.824 61.474 62.300 -0.004 0.000 1.107 502 V CB 0.578 32.408 31.823 0.011 0.000 1.061 502 V HN 0.915 nan 8.190 nan 0.000 0.480 503 E N 2.208 122.401 120.200 -0.011 0.000 2.465 503 E HA 0.031 4.345 4.350 -0.060 0.000 0.260 503 E C 0.413 176.995 176.600 -0.029 0.000 0.980 503 E CA 0.088 56.476 56.400 -0.019 0.000 0.927 503 E CB 0.115 29.807 29.700 -0.014 0.000 0.934 503 E HN 0.730 nan 8.360 nan 0.000 0.459 504 R N 0.833 121.309 120.500 -0.041 0.000 3.994 504 R HA -0.178 4.126 4.340 -0.060 0.000 0.403 504 R C 0.115 176.370 176.300 -0.075 0.000 1.126 504 R CA 1.069 57.134 56.100 -0.058 0.000 1.143 504 R CB -2.119 28.149 30.300 -0.053 0.000 1.695 504 R HN 0.701 nan 8.270 nan 0.000 0.555 505 G N -1.192 107.568 108.800 -0.067 0.000 3.075 505 G HA2 0.647 4.571 3.960 -0.060 0.000 0.253 505 G HA3 0.647 4.571 3.960 -0.060 0.000 0.253 505 G C 0.297 175.155 174.900 -0.070 0.000 1.353 505 G CA -0.489 44.562 45.100 -0.080 0.000 1.051 505 G HN 0.023 nan 8.290 nan 0.000 0.553 506 R N -0.760 119.697 120.500 -0.072 0.000 2.549 506 R HA 0.267 4.571 4.340 -0.060 0.000 0.399 506 R C -0.193 176.040 176.300 -0.112 0.000 0.964 506 R CA 0.027 56.114 56.100 -0.022 0.000 1.173 506 R CB 0.444 30.833 30.300 0.150 0.000 1.535 506 R HN 0.565 nan 8.270 nan 0.000 0.551 507 V N -3.960 115.850 119.914 -0.174 0.000 3.159 507 V HA 0.926 5.010 4.120 -0.060 0.000 0.308 507 V C 0.286 176.317 176.094 -0.105 0.000 1.190 507 V CA -0.981 61.197 62.300 -0.203 0.000 1.037 507 V CB 1.767 33.357 31.823 -0.387 0.000 1.060 507 V HN 0.044 nan 8.190 nan 0.000 0.437 508 G N 0.287 109.046 108.800 -0.068 0.000 2.525 508 G HA2 0.576 4.500 3.960 -0.060 0.000 0.287 508 G HA3 0.576 4.500 3.960 -0.060 0.000 0.287 508 G C -1.921 172.979 174.900 -0.000 0.000 1.350 508 G CA -0.968 44.121 45.100 -0.018 0.000 1.039 508 G HN 0.634 nan 8.290 nan 0.000 0.513 509 P HA -0.116 nan 4.420 nan 0.000 0.213 509 P C 2.177 179.509 177.300 0.052 0.000 1.170 509 P CA 0.562 63.709 63.100 0.077 0.000 0.902 509 P CB 0.056 31.810 31.700 0.090 0.000 0.789 510 L N -1.166 120.090 121.223 0.055 0.000 1.989 510 L HA -0.180 4.124 4.340 -0.060 0.000 0.211 510 L C 2.110 178.972 176.870 -0.013 0.000 1.071 510 L CA 2.045 56.913 54.840 0.047 0.000 0.749 510 L CB -1.542 40.572 42.059 0.092 0.000 0.890 510 L HN -0.135 nan 8.230 nan 0.000 0.431 511 L N -0.256 120.949 121.223 -0.030 0.000 2.093 511 L HA -0.075 4.229 4.340 -0.060 0.000 0.208 511 L C 2.690 179.474 176.870 -0.142 0.000 1.085 511 L CA 1.899 56.692 54.840 -0.078 0.000 0.755 511 L CB -1.683 40.318 42.059 -0.096 0.000 0.904 511 L HN 0.378 nan 8.230 nan 0.000 0.435 512 A N -1.410 121.322 122.820 -0.147 0.000 1.908 512 A HA -0.309 3.975 4.320 -0.060 0.000 0.218 512 A C 2.617 179.886 177.584 -0.526 0.000 1.181 512 A CA 1.904 53.828 52.037 -0.188 0.000 0.627 512 A CB -1.405 17.587 19.000 -0.014 0.000 0.818 512 A HN 0.602 nan 8.150 nan 0.000 0.445 513 c N -0.481 117.741 118.600 -0.631 0.000 2.453 513 c HA 0.010 4.544 4.570 -0.060 0.000 0.277 513 c C 2.594 176.272 174.090 -0.687 0.000 1.262 513 c CA 1.174 56.708 56.329 -1.324 0.000 1.718 513 c CB -1.547 40.535 42.510 -0.713 0.000 2.031 513 c HN 0.562 nan 8.230 nan 0.000 0.480 514 L N 0.521 121.615 121.223 -0.215 0.000 2.027 514 L HA -0.093 4.211 4.340 -0.060 0.000 0.206 514 L C 2.767 179.715 176.870 0.130 0.000 1.074 514 L CA 1.482 56.364 54.840 0.069 0.000 0.745 514 L CB -0.693 41.375 42.059 0.015 0.000 0.898 514 L HN 0.385 nan 8.230 nan 0.000 0.433 515 L N -0.383 120.863 121.223 0.038 0.000 1.994 515 L HA -0.136 4.168 4.340 -0.060 0.000 0.208 515 L C 2.732 179.750 176.870 0.247 0.000 1.071 515 L CA 1.541 56.503 54.840 0.205 0.000 0.745 515 L CB -1.246 40.880 42.059 0.110 0.000 0.892 515 L HN 0.308 nan 8.230 nan 0.000 0.431 516 G N -0.349 108.460 108.800 0.015 0.000 2.446 516 G HA2 -0.258 3.666 3.960 -0.060 0.000 0.217 516 G HA3 -0.258 3.666 3.960 -0.060 0.000 0.217 516 G C 1.721 176.742 174.900 0.201 0.000 1.168 516 G CA 0.668 45.835 45.100 0.113 0.000 0.771 516 G HN 0.257 nan 8.290 nan 0.000 0.551 517 R N -0.367 120.176 120.500 0.072 0.000 2.096 517 R HA -0.138 4.166 4.340 -0.060 0.000 0.240 517 R C 2.685 179.099 176.300 0.190 0.000 1.139 517 R CA 1.743 57.924 56.100 0.135 0.000 0.952 517 R CB -0.390 29.907 30.300 -0.006 0.000 0.854 517 R HN 0.385 nan 8.270 nan 0.000 0.436 518 Q N 0.234 120.185 119.800 0.251 0.000 2.030 518 Q HA -0.156 4.148 4.340 -0.060 0.000 0.204 518 Q C 1.735 177.653 176.000 -0.137 0.000 0.986 518 Q CA 1.845 57.661 55.803 0.020 0.000 0.843 518 Q CB -0.299 28.163 28.738 -0.460 0.000 0.904 518 Q HN 0.232 nan 8.270 nan 0.000 0.420 519 F N 0.665 120.641 119.950 0.045 0.000 2.171 519 F HA -0.158 4.333 4.527 -0.060 0.000 0.300 519 F C 2.502 178.459 175.800 0.262 0.000 1.090 519 F CA 1.553 59.636 58.000 0.137 0.000 1.293 519 F CB -0.515 38.486 39.000 0.002 0.000 1.013 519 F HN 0.282 nan 8.300 nan 0.000 0.486 520 Q N 0.719 120.734 119.800 0.358 0.000 2.050 520 Q HA -0.240 4.064 4.340 -0.060 0.000 0.202 520 Q C 2.013 178.109 176.000 0.160 0.000 0.980 520 Q CA 1.848 57.808 55.803 0.263 0.000 0.840 520 Q CB -0.303 28.571 28.738 0.226 0.000 0.898 520 Q HN 0.502 nan 8.270 nan 0.000 0.424 521 Q N 0.453 120.337 119.800 0.140 0.000 2.079 521 Q HA -0.106 4.198 4.340 -0.060 0.000 0.200 521 Q C 2.257 178.327 176.000 0.117 0.000 0.974 521 Q CA 1.596 57.465 55.803 0.110 0.000 0.840 521 Q CB -0.274 28.533 28.738 0.116 0.000 0.898 521 Q HN 0.635 nan 8.270 nan 0.000 0.430 522 I N -1.567 119.069 120.570 0.111 0.000 2.830 522 I HA -0.133 4.001 4.170 -0.060 0.000 0.263 522 I C 2.279 178.495 176.117 0.167 0.000 1.230 522 I CA 1.084 62.481 61.300 0.163 0.000 1.480 522 I CB -0.234 37.843 38.000 0.129 0.000 1.095 522 I HN 0.084 nan 8.210 nan 0.000 0.455 523 R N 1.374 121.850 120.500 -0.040 0.000 2.052 523 R HA -0.098 4.206 4.340 -0.060 0.000 0.224 523 R C 1.741 177.837 176.300 -0.341 0.000 1.149 523 R CA 1.706 57.411 56.100 -0.659 0.000 0.962 523 R CB -0.138 29.528 30.300 -1.056 0.000 0.856 523 R HN 0.245 nan 8.270 nan 0.000 0.433 524 D N -0.353 120.003 120.400 -0.074 0.000 2.218 524 D HA -0.065 4.539 4.640 -0.060 0.000 0.204 524 D C 1.276 177.711 176.300 0.225 0.000 0.976 524 D CA 1.416 55.472 54.000 0.093 0.000 0.853 524 D CB -0.149 40.685 40.800 0.058 0.000 0.939 524 D HN 0.517 nan 8.370 nan 0.000 0.481 525 G N -0.483 108.472 108.800 0.259 0.000 3.434 525 G HA2 -0.010 3.914 3.960 -0.060 0.000 0.258 525 G HA3 -0.010 3.914 3.960 -0.060 0.000 0.258 525 G C -0.185 175.059 174.900 0.572 0.000 1.128 525 G CA -0.287 45.056 45.100 0.406 0.000 0.792 525 G HN -0.014 nan 8.290 nan 0.000 0.539 526 D N 0.254 120.917 120.400 0.438 0.000 2.373 526 D HA 0.200 4.804 4.640 -0.060 0.000 0.227 526 D C 1.414 177.637 176.300 -0.127 0.000 1.091 526 D CA -0.725 53.425 54.000 0.249 0.000 0.840 526 D CB 1.238 42.288 40.800 0.417 0.000 1.060 526 D HN 0.092 nan 8.370 nan 0.000 0.502 527 R N 2.821 122.953 120.500 -0.612 0.000 2.189 527 R HA -0.028 4.276 4.340 -0.060 0.000 0.223 527 R C 0.626 176.428 176.300 -0.831 0.000 1.092 527 R CA 1.073 56.462 56.100 -1.185 0.000 0.989 527 R CB -0.010 29.570 30.300 -1.201 0.000 0.876 527 R HN 0.367 nan 8.270 nan 0.000 0.457 528 F N -0.431 119.385 119.950 -0.223 0.000 2.639 528 F HA 0.165 4.654 4.527 -0.065 0.000 0.300 528 F C 0.345 176.182 175.800 0.063 0.000 1.109 528 F CA -0.797 57.141 58.000 -0.104 0.000 1.335 528 F CB 0.056 38.978 39.000 -0.131 0.000 1.014 528 F HN 0.092 nan 8.300 nan 0.000 0.537 529 W N 3.095 124.405 121.300 0.017 0.000 2.295 529 W HA -0.132 4.509 4.660 -0.032 0.000 0.335 529 W C 1.317 177.878 176.519 0.070 0.000 1.351 529 W CA -0.574 56.789 57.345 0.030 0.000 1.273 529 W CB 0.443 29.819 29.460 -0.139 0.000 1.214 529 W HN 0.516 nan 8.180 nan 0.000 0.563 530 W N 4.606 125.567 121.300 -0.566 0.000 2.364 530 W HA -0.207 4.452 4.660 -0.002 0.000 0.281 530 W C 0.621 177.119 176.519 -0.034 0.000 1.219 530 W CA 1.480 58.736 57.345 -0.149 0.000 1.220 530 W CB -0.717 28.581 29.460 -0.271 0.000 1.127 530 W HN 0.468 nan 8.180 nan 0.000 0.556 531 E N 0.595 120.112 120.200 -1.137 0.000 2.474 531 E HA -0.080 4.234 4.350 -0.060 0.000 0.194 531 E C 0.194 176.797 176.600 0.005 0.000 1.041 531 E CA -0.213 55.732 56.400 -0.758 0.000 0.874 531 E CB -0.258 28.927 29.700 -0.858 0.000 0.914 531 E HN 0.026 nan 8.360 nan 0.000 0.498 532 N N 2.397 121.190 118.700 0.155 0.000 2.452 532 N HA 0.023 4.727 4.740 -0.060 0.000 0.266 532 N C -2.641 172.924 175.510 0.091 0.000 1.209 532 N CA -1.701 51.494 53.050 0.242 0.000 0.929 532 N CB 0.561 39.163 38.487 0.192 0.000 1.063 532 N HN -0.246 nan 8.380 nan 0.000 0.472 533 P HA 0.035 nan 4.420 nan 0.000 0.259 533 P C 0.679 177.980 177.300 0.002 0.000 1.163 533 P CA 0.952 64.070 63.100 0.031 0.000 0.760 533 P CB 0.357 32.068 31.700 0.018 0.000 0.762 534 G N 1.357 110.156 108.800 -0.001 0.000 2.254 534 G HA2 -0.287 3.637 3.960 -0.060 0.000 0.225 534 G HA3 -0.287 3.637 3.960 -0.060 0.000 0.225 534 G C 0.974 175.835 174.900 -0.065 0.000 1.003 534 G CA 0.157 45.236 45.100 -0.035 0.000 0.622 534 G HN 0.397 nan 8.290 nan 0.000 0.507 535 V N -0.123 119.756 119.914 -0.059 0.000 2.323 535 V HA 0.343 4.427 4.120 -0.060 0.000 0.244 535 V C 1.273 177.201 176.094 -0.276 0.000 1.041 535 V CA 1.909 64.122 62.300 -0.145 0.000 1.025 535 V CB -0.332 31.446 31.823 -0.074 0.000 0.656 535 V HN 0.300 nan 8.190 nan 0.000 0.451 536 F N -0.736 119.244 119.950 0.050 0.000 2.611 536 F HA 0.500 5.033 4.527 0.009 0.000 0.324 536 F C 0.667 176.446 175.800 -0.034 0.000 1.061 536 F CA -0.760 57.253 58.000 0.022 0.000 0.954 536 F CB 1.617 40.676 39.000 0.098 0.000 1.301 536 F HN -0.091 nan 8.300 nan 0.000 0.482 537 T N -2.365 112.248 114.554 0.098 0.000 2.849 537 T HA 0.171 4.485 4.350 -0.060 0.000 0.284 537 T C 0.901 175.617 174.700 0.025 0.000 1.004 537 T CA -0.565 61.543 62.100 0.014 0.000 1.021 537 T CB 1.362 70.194 68.868 -0.061 0.000 1.013 537 T HN 0.722 nan 8.240 nan 0.000 0.527 538 E N 0.565 120.775 120.200 0.018 0.000 2.070 538 E HA -0.219 4.095 4.350 -0.060 0.000 0.197 538 E C 1.963 178.571 176.600 0.013 0.000 1.004 538 E CA 1.546 57.963 56.400 0.027 0.000 0.805 538 E CB -0.078 29.634 29.700 0.019 0.000 0.744 538 E HN 0.674 nan 8.360 nan 0.000 0.451 539 K N 0.011 120.396 120.400 -0.025 0.000 2.148 539 K HA -0.135 4.149 4.320 -0.060 0.000 0.204 539 K C 2.273 178.819 176.600 -0.091 0.000 1.050 539 K CA 0.987 57.251 56.287 -0.039 0.000 0.942 539 K CB 0.070 32.540 32.500 -0.050 0.000 0.724 539 K HN 0.129 nan 8.250 nan 0.000 0.446 540 Q N -0.253 119.425 119.800 -0.203 0.000 2.123 540 Q HA -0.071 4.233 4.340 -0.060 0.000 0.199 540 Q C 1.986 177.924 176.000 -0.103 0.000 0.966 540 Q CA 1.040 56.589 55.803 -0.424 0.000 0.845 540 Q CB 0.143 28.476 28.738 -0.674 0.000 0.907 540 Q HN 0.202 nan 8.270 nan 0.000 0.439 541 R N 0.585 121.099 120.500 0.024 0.000 2.081 541 R HA -0.141 4.163 4.340 -0.060 0.000 0.235 541 R C 1.523 177.918 176.300 0.159 0.000 1.131 541 R CA 1.649 57.853 56.100 0.173 0.000 0.960 541 R CB -0.190 30.253 30.300 0.239 0.000 0.856 541 R HN 0.284 nan 8.270 nan 0.000 0.436 542 D N -0.215 120.247 120.400 0.103 0.000 2.218 542 D HA -0.132 4.472 4.640 -0.060 0.000 0.204 542 D C 1.811 178.159 176.300 0.080 0.000 0.976 542 D CA 1.196 55.251 54.000 0.091 0.000 0.853 542 D CB -0.029 40.810 40.800 0.065 0.000 0.939 542 D HN 0.056 nan 8.370 nan 0.000 0.481 543 S N -0.747 115.011 115.700 0.096 0.000 2.406 543 S HA 0.038 4.472 4.470 -0.060 0.000 0.224 543 S C 1.820 176.473 174.600 0.089 0.000 1.030 543 S CA 0.239 58.517 58.200 0.130 0.000 0.958 543 S CB -0.132 63.228 63.200 0.267 0.000 0.811 543 S HN 0.169 nan 8.310 nan 0.000 0.489 544 L N 1.746 123.005 121.223 0.059 0.000 2.141 544 L HA -0.077 4.227 4.340 -0.060 0.000 0.209 544 L C 2.532 179.283 176.870 -0.199 0.000 1.094 544 L CA 1.309 56.090 54.840 -0.098 0.000 0.763 544 L CB -0.489 41.412 42.059 -0.263 0.000 0.908 544 L HN 0.580 nan 8.230 nan 0.000 0.437 545 Q N -0.211 119.510 119.800 -0.132 0.000 2.515 545 Q HA -0.142 4.162 4.340 -0.060 0.000 0.214 545 Q C 1.262 177.226 176.000 -0.060 0.000 0.971 545 Q CA 0.726 56.458 55.803 -0.120 0.000 0.952 545 Q CB -0.101 28.653 28.738 0.027 0.000 0.999 545 Q HN 0.381 nan 8.270 nan 0.000 0.524 546 K N 0.899 121.273 120.400 -0.043 0.000 2.358 546 K HA 0.111 4.395 4.320 -0.060 0.000 0.197 546 K C 0.497 177.079 176.600 -0.031 0.000 1.025 546 K CA 0.078 56.351 56.287 -0.023 0.000 1.104 546 K CB 0.946 33.446 32.500 -0.002 0.000 0.855 546 K HN 0.231 nan 8.250 nan 0.000 0.531 547 V N -0.078 119.806 119.914 -0.049 0.000 3.096 547 V HA 0.283 4.367 4.120 -0.060 0.000 0.306 547 V C -0.043 176.028 176.094 -0.038 0.000 1.088 547 V CA -0.511 61.789 62.300 0.001 0.000 1.129 547 V CB 1.266 33.124 31.823 0.060 0.000 1.014 547 V HN 0.211 nan 8.190 nan 0.000 0.486 548 S N 1.993 117.713 115.700 0.033 0.000 2.547 548 S HA 0.506 4.940 4.470 -0.060 0.000 0.270 548 S C -0.232 174.419 174.600 0.085 0.000 1.150 548 S CA -0.386 57.812 58.200 -0.003 0.000 0.850 548 S CB 1.166 64.354 63.200 -0.021 0.000 1.118 548 S HN 0.837 nan 8.310 nan 0.000 0.461 549 F N 2.189 122.088 119.950 -0.085 0.000 2.216 549 F HA -0.026 4.468 4.527 -0.055 0.000 0.300 549 F C 2.458 178.230 175.800 -0.047 0.000 1.085 549 F CA 2.090 60.065 58.000 -0.042 0.000 1.326 549 F CB -0.368 38.469 39.000 -0.273 0.000 1.027 549 F HN 0.676 nan 8.300 nan 0.000 0.497 550 S N 0.016 115.724 115.700 0.014 0.000 2.359 550 S HA -0.269 4.165 4.470 -0.060 0.000 0.224 550 S C 1.996 176.539 174.600 -0.096 0.000 1.035 550 S CA 1.550 59.719 58.200 -0.051 0.000 1.018 550 S CB -0.405 62.749 63.200 -0.078 0.000 0.876 550 S HN 0.299 nan 8.310 nan 0.000 0.448 551 R N 1.279 121.731 120.500 -0.079 0.000 2.096 551 R HA 0.008 4.312 4.340 -0.060 0.000 0.235 551 R C 2.125 178.337 176.300 -0.147 0.000 1.127 551 R CA 1.059 57.107 56.100 -0.087 0.000 0.968 551 R CB -0.831 29.437 30.300 -0.054 0.000 0.861 551 R HN 0.409 nan 8.270 nan 0.000 0.440 552 L N -0.031 121.066 121.223 -0.211 0.000 2.079 552 L HA -0.086 4.218 4.340 -0.060 0.000 0.210 552 L C 1.960 178.622 176.870 -0.347 0.000 1.081 552 L CA 1.661 56.289 54.840 -0.354 0.000 0.752 552 L CB -0.186 41.546 42.059 -0.545 0.000 0.896 552 L HN 0.290 nan 8.230 nan 0.000 0.433 553 I N -1.754 118.619 120.570 -0.329 0.000 2.202 553 I HA -0.330 3.804 4.170 -0.060 0.000 0.242 553 I C 2.513 178.542 176.117 -0.146 0.000 1.091 553 I CA 1.138 62.305 61.300 -0.223 0.000 1.368 553 I CB -0.476 37.446 38.000 -0.129 0.000 1.058 553 I HN 0.367 nan 8.210 nan 0.000 0.410 554 c N 0.856 119.388 118.600 -0.113 0.000 2.393 554 c HA -0.214 4.320 4.570 -0.060 0.000 0.276 554 c C 2.362 176.398 174.090 -0.091 0.000 1.215 554 c CA 1.076 57.361 56.329 -0.073 0.000 1.743 554 c CB -1.009 41.467 42.510 -0.057 0.000 2.044 554 c HN 0.524 nan 8.230 nan 0.000 0.464 555 D N 0.085 120.412 120.400 -0.121 0.000 2.312 555 D HA -0.031 4.573 4.640 -0.060 0.000 0.211 555 D C 1.286 177.497 176.300 -0.147 0.000 0.964 555 D CA 0.899 54.824 54.000 -0.125 0.000 0.877 555 D CB -0.454 40.261 40.800 -0.142 0.000 0.924 555 D HN 0.600 nan 8.370 nan 0.000 0.515 556 N N -0.131 118.462 118.700 -0.177 0.000 2.197 556 N HA 0.028 4.732 4.740 -0.060 0.000 0.228 556 N C 0.210 175.583 175.510 -0.228 0.000 1.212 556 N CA 0.179 53.109 53.050 -0.199 0.000 0.883 556 N CB 1.733 40.093 38.487 -0.212 0.000 1.107 556 N HN 0.197 nan 8.380 nan 0.000 0.519 557 T N -3.313 111.104 114.554 -0.229 0.000 2.654 557 T HA 0.357 4.671 4.350 -0.060 0.000 0.289 557 T C -0.026 174.502 174.700 -0.288 0.000 1.062 557 T CA -0.475 61.460 62.100 -0.275 0.000 1.041 557 T CB 1.500 70.272 68.868 -0.160 0.000 1.417 557 T HN 0.030 nan 8.240 nan 0.000 0.510 558 H N -0.885 118.135 119.070 -0.084 0.000 2.487 558 H HA 0.482 5.003 4.556 -0.058 0.000 0.290 558 H C -0.139 175.146 175.328 -0.072 0.000 1.081 558 H CA -0.457 55.540 56.048 -0.085 0.000 1.116 558 H CB -0.078 29.608 29.762 -0.127 0.000 1.560 558 H HN 0.295 nan 8.280 nan 0.000 0.548 559 I N 1.373 121.960 120.570 0.027 0.000 2.428 559 I HA 0.014 4.148 4.170 -0.060 0.000 0.289 559 I C 1.189 177.347 176.117 0.068 0.000 1.019 559 I CA 0.111 61.432 61.300 0.035 0.000 1.351 559 I CB 1.553 39.570 38.000 0.028 0.000 1.412 559 I HN 0.265 nan 8.210 nan 0.000 0.513 560 T N 1.075 115.690 114.554 0.101 0.000 3.010 560 T HA 0.243 4.557 4.350 -0.060 0.000 0.257 560 T C 0.428 175.215 174.700 0.145 0.000 1.020 560 T CA -0.278 61.882 62.100 0.100 0.000 0.938 560 T CB 0.170 69.086 68.868 0.080 0.000 1.049 560 T HN 0.376 nan 8.240 nan 0.000 0.522 561 K N 2.371 122.917 120.400 0.243 0.000 2.358 561 K HA 0.669 4.953 4.320 -0.060 0.000 0.260 561 K C -0.867 175.993 176.600 0.432 0.000 0.956 561 K CA -0.737 55.752 56.287 0.337 0.000 0.834 561 K CB 2.780 35.559 32.500 0.466 0.000 1.102 561 K HN 0.254 nan 8.250 nan 0.000 0.431 562 V N -0.690 119.358 119.914 0.223 0.000 3.114 562 V HA 0.632 4.716 4.120 -0.060 0.000 0.308 562 V C -2.803 173.078 176.094 -0.354 0.000 1.168 562 V CA -2.502 59.812 62.300 0.024 0.000 1.015 562 V CB 2.243 34.070 31.823 0.006 0.000 1.050 562 V HN 0.530 nan 8.190 nan 0.000 0.433 563 P HA 0.284 nan 4.420 nan 0.000 0.276 563 P C 0.110 177.193 177.300 -0.363 0.000 1.252 563 P CA -0.260 62.437 63.100 -0.672 0.000 0.802 563 P CB 1.581 32.846 31.700 -0.724 0.000 1.035 564 L N 0.388 121.405 121.223 -0.344 0.000 2.202 564 L HA 0.069 4.373 4.340 -0.060 0.000 0.205 564 L C 1.220 177.774 176.870 -0.527 0.000 1.083 564 L CA 1.493 56.073 54.840 -0.433 0.000 0.790 564 L CB -1.130 40.609 42.059 -0.533 0.000 0.942 564 L HN 0.409 nan 8.230 nan 0.000 0.452 565 H N -0.876 118.142 119.070 -0.087 0.000 2.632 565 H HA 0.400 4.921 4.556 -0.058 0.000 0.258 565 H C 1.107 176.402 175.328 -0.055 0.000 1.278 565 H CA 0.253 56.283 56.048 -0.030 0.000 1.352 565 H CB 0.824 30.582 29.762 -0.007 0.000 1.418 565 H HN 0.073 nan 8.280 nan 0.000 0.513 566 A N 2.224 125.019 122.820 -0.042 0.000 2.076 566 A HA -0.157 4.127 4.320 -0.060 0.000 0.220 566 A C 1.389 178.841 177.584 -0.220 0.000 1.160 566 A CA 1.146 53.076 52.037 -0.178 0.000 0.653 566 A CB -0.541 18.304 19.000 -0.259 0.000 0.801 566 A HN 0.417 nan 8.150 nan 0.000 0.455 567 F N 0.256 120.218 119.950 0.020 0.000 2.512 567 F HA 0.052 4.538 4.527 -0.068 0.000 0.296 567 F C 1.638 177.450 175.800 0.020 0.000 1.110 567 F CA 0.687 58.719 58.000 0.053 0.000 1.446 567 F CB -0.119 38.937 39.000 0.092 0.000 1.092 567 F HN 0.424 nan 8.300 nan 0.000 0.554 568 Q N 0.991 120.884 119.800 0.154 0.000 2.317 568 Q HA 0.602 4.906 4.340 -0.060 0.000 0.229 568 Q C -0.190 175.844 176.000 0.057 0.000 0.984 568 Q CA -0.839 55.000 55.803 0.060 0.000 0.911 568 Q CB 1.042 29.796 28.738 0.026 0.000 1.217 568 Q HN 0.083 nan 8.270 nan 0.000 0.501 569 A N 2.018 124.864 122.820 0.044 0.000 2.492 569 A HA 0.224 4.508 4.320 -0.060 0.000 0.254 569 A C -0.836 176.798 177.584 0.084 0.000 1.091 569 A CA -0.284 51.795 52.037 0.070 0.000 0.768 569 A CB -0.587 18.448 19.000 0.059 0.000 1.028 569 A HN 0.788 nan 8.150 nan 0.000 0.498 570 N N 2.195 120.968 118.700 0.121 0.000 2.296 570 N HA 0.311 5.015 4.740 -0.060 0.000 0.294 570 N C -1.315 174.376 175.510 0.301 0.000 1.033 570 N CA -0.718 52.427 53.050 0.159 0.000 0.839 570 N CB 1.474 39.979 38.487 0.030 0.000 1.395 570 N HN 0.641 nan 8.380 nan 0.000 0.479 571 N N 1.615 120.482 118.700 0.279 0.000 2.426 571 N HA 0.113 4.817 4.740 -0.060 0.000 0.275 571 N C -1.236 174.433 175.510 0.264 0.000 1.019 571 N CA -0.245 52.951 53.050 0.244 0.000 0.941 571 N CB 1.179 39.760 38.487 0.156 0.000 1.123 571 N HN 0.512 nan 8.380 nan 0.000 0.486 572 Y N 3.739 123.977 120.300 -0.103 0.000 2.319 572 Y HA 0.285 4.798 4.550 -0.062 0.000 0.328 572 Y C -1.247 174.567 175.900 -0.144 0.000 1.133 572 Y CA -1.111 56.740 58.100 -0.416 0.000 1.265 572 Y CB 1.009 38.911 38.460 -0.931 0.000 1.218 572 Y HN 0.498 nan 8.280 nan 0.000 0.508 573 P HA 0.060 nan 4.420 nan 0.000 0.264 573 P C 0.837 177.946 177.300 -0.319 0.000 1.259 573 P CA 0.603 63.024 63.100 -1.132 0.000 0.841 573 P CB 0.213 31.145 31.700 -1.280 0.000 1.232 574 H N 1.672 120.641 119.070 -0.169 0.000 2.321 574 H HA -0.140 4.381 4.556 -0.058 0.000 0.295 574 H C 0.859 176.199 175.328 0.020 0.000 1.102 574 H CA 2.206 58.220 56.048 -0.056 0.000 1.266 574 H CB -0.336 29.409 29.762 -0.028 0.000 1.363 574 H HN -0.065 nan 8.280 nan 0.000 0.492 575 D N -0.516 119.904 120.400 0.034 0.000 2.336 575 D HA 0.013 4.617 4.640 -0.060 0.000 0.229 575 D C -0.627 175.617 176.300 -0.093 0.000 1.061 575 D CA 0.232 54.202 54.000 -0.051 0.000 0.875 575 D CB -0.183 40.650 40.800 0.056 0.000 0.904 575 D HN 0.209 nan 8.370 nan 0.000 0.525 576 F N 0.906 120.752 119.950 -0.173 0.000 2.427 576 F HA 0.247 4.740 4.527 -0.056 0.000 0.346 576 F C 0.674 176.410 175.800 -0.108 0.000 1.120 576 F CA -1.332 56.602 58.000 -0.109 0.000 1.033 576 F CB 1.368 40.340 39.000 -0.047 0.000 1.126 576 F HN -0.302 nan 8.300 nan 0.000 0.462 577 V N -0.530 119.391 119.914 0.012 0.000 3.234 577 V HA 0.549 4.633 4.120 -0.060 0.000 0.317 577 V C -0.378 175.743 176.094 0.045 0.000 1.147 577 V CA -0.926 61.373 62.300 -0.002 0.000 1.037 577 V CB 1.847 33.634 31.823 -0.060 0.000 1.148 577 V HN 0.673 nan 8.190 nan 0.000 0.455 578 D N -0.250 120.166 120.400 0.027 0.000 2.304 578 D HA 0.162 4.766 4.640 -0.060 0.000 0.250 578 D C 0.950 177.262 176.300 0.019 0.000 1.107 578 D CA -0.124 53.900 54.000 0.039 0.000 0.885 578 D CB 1.865 42.681 40.800 0.027 0.000 1.192 578 D HN 0.747 nan 8.370 nan 0.000 0.436 579 c N 1.978 120.595 118.600 0.028 0.000 2.398 579 c HA -0.138 4.396 4.570 -0.060 0.000 0.282 579 c C 2.494 176.579 174.090 -0.008 0.000 1.275 579 c CA 0.833 57.166 56.329 0.007 0.000 1.797 579 c CB -0.933 41.584 42.510 0.013 0.000 1.991 579 c HN 0.585 nan 8.230 nan 0.000 0.505 580 S N -0.413 115.286 115.700 -0.002 0.000 2.561 580 S HA -0.077 4.357 4.470 -0.060 0.000 0.225 580 S C 1.549 176.141 174.600 -0.014 0.000 0.977 580 S CA 1.004 59.199 58.200 -0.008 0.000 0.926 580 S CB -0.234 62.965 63.200 -0.002 0.000 0.769 580 S HN 0.748 nan 8.310 nan 0.000 0.533 581 T N 1.353 115.896 114.554 -0.018 0.000 3.081 581 T HA 0.183 4.497 4.350 -0.060 0.000 0.250 581 T C 0.491 175.169 174.700 -0.036 0.000 1.100 581 T CA 0.158 62.242 62.100 -0.025 0.000 1.038 581 T CB 0.156 69.005 68.868 -0.030 0.000 0.962 581 T HN 0.098 nan 8.240 nan 0.000 0.516 582 V N 2.914 122.805 119.914 -0.038 0.000 2.432 582 V HA 0.233 4.317 4.120 -0.060 0.000 0.275 582 V C -0.207 175.863 176.094 -0.039 0.000 1.043 582 V CA -1.244 61.027 62.300 -0.048 0.000 0.925 582 V CB 1.088 32.877 31.823 -0.056 0.000 0.985 582 V HN 0.256 nan 8.190 nan 0.000 0.466 583 D N 4.365 124.742 120.400 -0.038 0.000 2.531 583 D HA 0.076 4.680 4.640 -0.060 0.000 0.239 583 D C 0.315 176.599 176.300 -0.028 0.000 1.144 583 D CA 0.782 54.766 54.000 -0.027 0.000 0.869 583 D CB 0.409 41.195 40.800 -0.023 0.000 1.160 583 D HN 0.432 nan 8.370 nan 0.000 0.484 584 K N 1.342 121.727 120.400 -0.025 0.000 2.106 584 K HA 0.391 4.675 4.320 -0.060 0.000 0.246 584 K C -0.291 176.295 176.600 -0.025 0.000 0.987 584 K CA -1.166 55.102 56.287 -0.032 0.000 0.904 584 K CB 1.348 33.828 32.500 -0.034 0.000 1.071 584 K HN 0.242 nan 8.250 nan 0.000 0.453 585 L N 1.840 123.038 121.223 -0.042 0.000 2.313 585 L HA 0.123 4.427 4.340 -0.060 0.000 0.282 585 L C -0.593 176.260 176.870 -0.029 0.000 1.092 585 L CA 0.112 54.928 54.840 -0.040 0.000 0.831 585 L CB 0.410 42.415 42.059 -0.090 0.000 1.159 585 L HN 0.419 nan 8.230 nan 0.000 0.442 586 D N 4.310 124.730 120.400 0.033 0.000 2.380 586 D HA 0.168 4.772 4.640 -0.060 0.000 0.230 586 D C 0.686 177.078 176.300 0.152 0.000 1.154 586 D CA 0.113 54.154 54.000 0.070 0.000 0.859 586 D CB 0.592 41.444 40.800 0.087 0.000 1.045 586 D HN 0.660 nan 8.370 nan 0.000 0.495 587 L N 2.786 124.053 121.223 0.075 0.000 2.591 587 L HA -0.002 4.302 4.340 -0.060 0.000 0.228 587 L C 2.195 179.256 176.870 0.319 0.000 1.133 587 L CA 0.088 55.005 54.840 0.129 0.000 0.880 587 L CB -0.255 41.725 42.059 -0.132 0.000 1.033 587 L HN 0.415 nan 8.230 nan 0.000 0.450 588 S N 0.588 116.418 115.700 0.215 0.000 2.383 588 S HA -0.088 4.346 4.470 -0.060 0.000 0.229 588 S C -0.473 174.244 174.600 0.195 0.000 1.030 588 S CA 0.766 59.062 58.200 0.159 0.000 1.002 588 S CB -1.480 61.774 63.200 0.090 0.000 0.829 588 S HN 0.233 nan 8.310 nan 0.000 0.467 589 P HA -0.021 nan 4.420 nan 0.000 0.231 589 P C 0.622 177.929 177.300 0.010 0.000 1.158 589 P CA 0.777 63.912 63.100 0.058 0.000 0.763 589 P CB -0.258 31.395 31.700 -0.078 0.000 0.805 590 W N -0.605 120.741 121.300 0.076 0.000 3.278 590 W HA 0.395 5.026 4.660 -0.049 0.000 0.308 590 W C 0.526 177.064 176.519 0.032 0.000 1.253 590 W CA -0.482 56.938 57.345 0.124 0.000 1.759 590 W CB 0.058 29.611 29.460 0.156 0.000 1.093 590 W HN -0.137 nan 8.180 nan 0.000 0.648 591 A N 1.558 124.472 122.820 0.156 0.000 2.440 591 A HA 0.319 4.603 4.320 -0.060 0.000 0.251 591 A C 0.561 178.163 177.584 0.029 0.000 1.089 591 A CA 0.299 52.344 52.037 0.012 0.000 0.779 591 A CB 0.311 19.319 19.000 0.013 0.000 1.022 591 A HN 0.078 nan 8.150 nan 0.000 0.492 592 S N 2.566 118.261 115.700 -0.008 0.000 2.664 592 S HA 0.811 5.245 4.470 -0.060 0.000 0.304 592 S C -0.439 174.199 174.600 0.064 0.000 1.099 592 S CA -0.877 57.380 58.200 0.095 0.000 1.003 592 S CB 1.340 64.684 63.200 0.240 0.000 1.092 592 S HN 0.709 nan 8.310 nan 0.000 0.525 593 R N 0.852 121.390 120.500 0.064 0.000 2.502 593 R HA 0.333 4.637 4.340 -0.060 0.000 0.300 593 R C -0.783 175.530 176.300 0.021 0.000 0.984 593 R CA -0.345 55.760 56.100 0.008 0.000 0.882 593 R CB 1.720 32.020 30.300 0.001 0.000 1.180 593 R HN 0.783 nan 8.270 nan 0.000 0.444 594 E N 1.345 121.525 120.200 -0.032 0.000 2.496 594 E HA 0.104 4.418 4.350 -0.060 0.000 0.202 594 E C -0.330 176.263 176.600 -0.012 0.000 1.021 594 E CA -0.129 56.278 56.400 0.011 0.000 1.015 594 E CB 0.467 30.207 29.700 0.066 0.000 1.102 594 E HN 0.380 nan 8.360 nan 0.000 0.452 595 N N 0.000 118.687 118.700 -0.021 0.000 1.763 595 N HA 0.000 4.704 4.740 -0.060 0.000 0.220 595 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 595 N CB 0.000 38.472 38.487 -0.026 0.000 1.341 595 N HN 0.000 nan 8.380 nan 0.000 0.667